ontology: chebi
data-version: 86
format-version: 1.2
date: 02:12:2011 01:47
saved-by: pmatos
default-namespace: chebi_ontology
remark: ChEBI subsumes and replaces the Chemical Ontology first
remark: developed by Michael Ashburner & Pankaj Jaiswal.
remark: Author: ChEBI curation team 
remark: ChEBI Release version 86
remark: For any queries contact chebi-help@ebi.ac.uk 
synonymtypedef: IUPAC_NAME "IUPAC NAME"
synonymtypedef: FORMULA "FORMULA"
synonymtypedef: SMILES "SMILES"
synonymtypedef: InChI "InChI"
synonymtypedef: InChIKey "InChIKey"
synonymtypedef: BRAND_NAME "BRAND NAME"
synonymtypedef: INN "INN"

[Term]
id: CHEBI:24431
name: chemical entity
def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." []

[Term]
id: CHEBI:23367
name: molecular entity
def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." []
synonym: "entidades moleculares" RELATED [IUPAC:]
synonym: "molekulare Entitaet" RELATED [ChEBI:]
synonym: "entite moleculaire" RELATED [IUPAC:]
synonym: "entidad molecular" RELATED [IUPAC:]
synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:]
synonym: "molecular entities" RELATED [IUPAC:]
is_a: CHEBI:24431

[Term]
id: CHEBI:24870
name: ion
def: "A molecular entity having a net electric charge." []
synonym: "ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "iones" RELATED [ChEBI:]
synonym: "ions" RELATED [ChEBI:]
synonym: "Ion" EXACT [ChEBI:]
synonym: "ion" EXACT [ChEBI:]
synonym: "Ionen" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:24867
name: monoatomic ion
synonym: "monoatomic ions" RELATED [ChEBI:]
is_a: CHEBI:24870
is_a: CHEBI:33238

[Term]
id: CHEBI:23905
name: monoatomic anion
synonym: "monoatomic anions" RELATED [ChEBI:]
is_a: CHEBI:24867
is_a: CHEBI:22563

[Term]
id: CHEBI:33429
name: monoatomic monoanion
synonym: "monoatomic monoanions" RELATED [ChEBI:]
synonym: "[*-]" RELATED SMILES [ChEBI:]
is_a: CHEBI:23905
is_a: CHEBI:36830

[Term]
id: CHEBI:30151
name: aluminide(1-)
def: "A monoatomic aluminium that has formula Al." []
synonym: "Aluminum anion" RELATED [NIST Chemistry WebBook:]
synonym: "Al(-)" RELATED [IUPAC:]
synonym: "aluminide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBLSYFIUPXRQRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:33627

[Term]
id: CHEBI:16042
name: halide anion
alt_id: CHEBI:14384
alt_id: CHEBI:5605
synonym: "halide ions" EXACT IUPAC_NAME [IUPAC:]
synonym: "halide(1-)" RELATED [ChEBI:]
synonym: "halogen anion" RELATED [ChEBI:]
synonym: "halides" RELATED [ChEBI:]
synonym: "halide anions" RELATED [ChEBI:]
synonym: "halide" RELATED [UniProt:]
synonym: "Halide" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33429
is_a: CHEBI:24834

[Term]
id: CHEBI:17051
name: fluoride
alt_id: CHEBI:49593
alt_id: CHEBI:14271
alt_id: CHEBI:5113
def: "A monoatomic fluorine that has formula F." []
synonym: "Fluorine anion" RELATED [NIST Chemistry WebBook:]
synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoride" EXACT [UniProt:]
synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F(-)" RELATED [IUPAC:]
synonym: "FLUORIDE ION" RELATED [PDBeChem:]
synonym: "Fluoride" EXACT [KEGG COMPOUND:]
synonym: "F-" RELATED [KEGG COMPOUND:]
synonym: "F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[F-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16042
is_a: CHEBI:36895
relationship: is_conjugate_base_of CHEBI:29228

[Term]
id: CHEBI:24060
name: fluoride salt
synonym: "fluorides" RELATED [ChEBI:]
synonym: "fluoride salts" RELATED [ChEBI:]
is_a: CHEBI:33958
is_a: CHEBI:24062

[Term]
id: CHEBI:28741
name: sodium fluoride
alt_id: CHEBI:26713
alt_id: CHEBI:9178
def: "A metal fluoride salt with a Na(+) counterion." []
synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaF" RELATED [IUPAC:]
synonym: "Sodium fluoride" EXACT [KEGG COMPOUND:]
synonym: "FNa" RELATED FORMULA [ChEBI:]
synonym: "Na.F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[F-].[Na+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUZPDOWCWNUUKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24060

[Term]
id: CHEBI:32129
name: diamminesilver(1+) fluoride
def: "A fluoride salt that has formula Ag.F.2H3N." []
synonym: "Silver diammine fluoride" RELATED [KEGG COMPOUND:]
synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminefluorosilver" RELATED [ChemIDplus:]
synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "diammine silver fluoride" RELATED [ChemIDplus:]
synonym: "[Ag(NH3)2]F" RELATED [IUPAC:]
synonym: "Ag.F.2H3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "AgFH6N2" RELATED FORMULA [ChEBI:]
synonym: "[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJKGRAZQBBWYLG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24060

[Term]
id: CHEBI:30340
name: silver monofluoride
def: "A silver salt that has formula AgF." []
synonym: "AgF" RELATED [IUPAC:]
synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "argentous fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF" RELATED FORMULA [ChEBI:]
synonym: "[F-].[Ag+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.FH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REYHXKZHIMGNSE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33968
is_a: CHEBI:24060

[Term]
id: CHEBI:51990
name: tetrabutylammonium fluoride
def: "A tetrabutylammonium salt that has formula C16H36FN." []
synonym: "N,N,N-tributylbutan-1-aminium fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H36FN" RELATED FORMULA [SUBMITTER:]
synonym: "[F-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPGGTKZVZWFYPV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24060
is_a: CHEBI:51992

[Term]
id: CHEBI:49499
name: beryllium difluoride
def: "A compound of beryllium (+2 oxidation state) and fluoride in the ratio 1:2." []
synonym: "BeF2" RELATED [ChemIDplus:]
synonym: "Be2F4" RELATED [ChemIDplus:]
synonym: "Beryllium fluoride" RELATED [ChemIDplus:]
synonym: "BeF2" RELATED FORMULA [ChEBI:]
synonym: "F[Be]F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZKFIPKXQBZXMW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33780
is_a: CHEBI:24060

[Term]
id: CHEBI:17996
name: chloride
alt_id: CHEBI:13970
alt_id: CHEBI:48804
alt_id: CHEBI:13291
alt_id: CHEBI:3731
alt_id: CHEBI:3616
def: "A halide anion formed when chlorine picks up an electron to form an an anion." []
synonym: "Chloride(1-)" RELATED [ChemIDplus:]
synonym: "Cl(-)" RELATED [IUPAC:]
synonym: "chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorine anion" RELATED [NIST Chemistry WebBook:]
synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHLORIDE ION" RELATED [PDBeChem:]
synonym: "Cl(-)" RELATED [UniProt:]
synonym: "Cl-" RELATED [KEGG COMPOUND:]
synonym: "Chloride" EXACT [KEGG COMPOUND:]
synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16042
is_a: CHEBI:33432
relationship: is_conjugate_base_of CHEBI:17883

[Term]
id: CHEBI:23114
name: chloride salt
synonym: "chlorides" RELATED [ChEBI:]
synonym: "chloride salts" RELATED [ChEBI:]
is_a: CHEBI:33958
is_a: CHEBI:23117

[Term]
id: CHEBI:36093
name: inorganic chloride salt
synonym: "inorganic chloride salts" RELATED [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:24839

[Term]
id: CHEBI:6636
name: magnesium dichloride
def: "A magnesium halide that has formula Cl2Mg." []
synonym: "[MgCl2]" RELATED [MolBase:]
synonym: "Magnesium chloride" RELATED [KEGG COMPOUND:]
synonym: "MgCl2" RELATED [IUPAC:]
synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesium chloride anhydrous" RELATED [KEGG COMPOUND:]
synonym: "Magnesiumchlorid" RELATED [ChEBI:]
synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mg++].[Cl-].[Cl-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWRXJAOTZQYOKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:36093
is_a: CHEBI:51234

[Term]
id: CHEBI:31206
name: ammonium chloride
def: "An inorganic chloride salt that has formula ClH4N." []
synonym: "Ammoniumchlorid" RELATED [NIST Chemistry WebBook:]
synonym: "NH4Cl" RELATED [IUPAC:]
synonym: "[NH4]Cl" RELATED [IUPAC:]
synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium chloride" EXACT [KEGG COMPOUND:]
synonym: "ClH4N" RELATED FORMULA [ChEBI:]
synonym: "Cl.H4N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.H3N/h1H;1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLXLAEXVIDQMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:47704

[Term]
id: CHEBI:3312
name: calcium dichloride
def: "A calcium salt that has formula CaCl2." []
synonym: "Calcium chloride anhydrous" RELATED [KEGG COMPOUND:]
synonym: "[CaCl2]" RELATED [MolBase:]
synonym: "CaCl2" RELATED [IUPAC:]
synonym: "calcium chloride anhydrous" RELATED [ChemIDplus:]
synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaCl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[Cl-].[Ca++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXVMQQNJUSDDNG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156
is_a: CHEBI:36093

[Term]
id: CHEBI:26710
name: sodium chloride
def: "An inorganic chloride salt having sodium(1+) as the counterion." []
synonym: "common salt" RELATED [ChemIDplus:]
synonym: "chlorure de sodium" RELATED [ChEBI:]
synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "table salt" RELATED [ChemIDplus:]
synonym: "sodium chloride" EXACT [ChEBI:]
synonym: "halite" RELATED [NIST Chemistry WebBook:]
synonym: "rock salt" RELATED [ChemIDplus:]
synonym: "Kochsalz" RELATED [ChEBI:]
synonym: "NaCl" RELATED [IUPAC:]
synonym: "salt" RELATED [ChemIDplus:]
synonym: "Natriumchlorid" RELATED [NIST Chemistry WebBook:]
synonym: "natrii chloridum" RELATED [ChEBI:]
synonym: "cloruro sodico" RELATED [ChEBI:]
synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAPWRFPIFSIZLT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:38702

[Term]
id: CHEBI:46715
name: halite
synonym: "Halit" RELATED [ChEBI:]
synonym: "Steinsalz" RELATED [ChEBI:]
synonym: "halite" EXACT [ChemIDplus:]
synonym: "ClNa" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46714
is_a: CHEBI:26710

[Term]
id: CHEBI:30341
name: silver monochloride
def: "A silver salt that has formula AgCl." []
synonym: "AgCl" RELATED [IUPAC:]
synonym: "Silver chloride" RELATED [NIST Chemistry WebBook:]
synonym: "silver monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgCl]" RELATED [MolBase:]
synonym: "AgCl" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Ag+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKZLPVFGJNLROG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33968
is_a: CHEBI:36093

[Term]
id: CHEBI:32588
name: potassium chloride
def: "A metal chloride salt with a K(+) counterion." []
synonym: "Klotrix" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Klor-con" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "[KCl]" RELATED [MolBase:]
synonym: "Monopotassium chloride" RELATED [DrugBank:]
synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "KCl" RELATED [IUPAC:]
synonym: "sylvite" RELATED [ChEBI:]
synonym: "muriate of potash" RELATED [NIST Chemistry WebBook:]
synonym: "Kaliumchlorid" RELATED [ChEBI:]
synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ClK" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[K+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCUXLLCKKVVCTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:36093

[Term]
id: CHEBI:35696
name: cobalt dichloride
def: "Chloride of cobalt in which the metal is in the +2 oxidation state." []
synonym: "cobalt(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobaltous chloride anhydrous" RELATED [NIST Chemistry WebBook:]
synonym: "cobaltous dichloride" RELATED [ChemIDplus:]
synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt muriate" RELATED [ChemIDplus:]
synonym: "cobalt chloride" RELATED [ChEBI:]
synonym: "Kobaltdichlorid" RELATED [ChEBI:]
synonym: "Kobalt chlorid" RELATED [ChemIDplus:]
synonym: "cobaltous chloride" RELATED [ChemIDplus:]
synonym: "CoCl2" RELATED [IUPAC:]
synonym: "Kobalt(II)-chlorid" RELATED [ChEBI:]
synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichlorocobalt" RELATED [ChemIDplus:]
synonym: "Cl2Co" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVPFVAHMJGGAJG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35698
is_a: CHEBI:36093

[Term]
id: CHEBI:53503
name: cobalt chloride hexahydrate
def: "A hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6." []
synonym: "Cobalt(II) chloride--water (1/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt(II) chloride hexahydrate" RELATED [ChemIDplus:]
synonym: "Cobalt chloride hexahydrate" EXACT [ChemIDplus:]
synonym: "Cobalt dichloride hexahydrate" RELATED [ChemIDplus:]
synonym: "cobalt(2+) dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2CoH12O6" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFHNAMRJFCEERV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:36383
name: strontium dichloride
def: "A strontium salt that has formula Cl2Sr." []
synonym: "SrCl2" RELATED [IUPAC:]
synonym: "strontium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2Sr" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Sr++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHBGXTDRMVNFER-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:36384

[Term]
id: CHEBI:36385
name: strontium dichloride hexahydrate
def: "A strontium salt that has formula Cl2H12O6Sr." []
synonym: "strontium dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium dichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SrCl2.6H2O" RELATED [IUPAC:]
synonym: "strontium chloride hexahydrate" RELATED [ChemIDplus:]
synonym: "Cl2H12O6Sr" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMGRXJSJSONEEG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36384
is_a: CHEBI:35505

[Term]
id: CHEBI:37117
name: thallium monochloride
def: "A thallium molecular entity that has formula ClTl." []
synonym: "thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "TlCl" RELATED [IUPAC:]
synonym: "[TlCl]" RELATED [ChEBI:]
synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallous chloride" RELATED [NIST Chemistry WebBook:]
synonym: "thallium chloride" RELATED [ChemIDplus:]
synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClTl" RELATED FORMULA [ChEBI:]
synonym: "Cl[Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBECUEIQVRDUKB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37110
is_a: CHEBI:36093

[Term]
id: CHEBI:32213
name: ((201)Tl)thallium monochloride
def: "A thallium monochloride that has formula ClTl." []
synonym: "thallium-201 chloride" RELATED [ChemIDplus:]
synonym: "(201)TlCl" RELATED [IUPAC:]
synonym: "((201)Tl)thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "((201)Tl)thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClTl" RELATED FORMULA [ChEBI:]
synonym: "Tl.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl[201Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBECUEIQVRDUKB-RYDPDVNUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37117

[Term]
id: CHEBI:48607
name: lithium chloride
def: "A metal chloride salt with a Li(+) counterion." []
synonym: "chlorure de lithium" RELATED [NIST Chemistry WebBook:]
synonym: "LiCl" RELATED [IUPAC:]
synonym: "lithii chloridum" RELATED [ChEBI:]
synonym: "Lithiumchlorid" RELATED [ChEBI:]
synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cloruro de litio" RELATED [ChEBI:]
synonym: "ClLi" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Cl-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Li/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWGKDLIKAYFUFQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:35478

[Term]
id: CHEBI:49976
name: zinc dichloride
def: "A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions." []
synonym: "Zinkchlorid" RELATED [ChemIDplus:]
synonym: "butter of zinc" RELATED [ChemIDplus:]
synonym: "ZnCl2" RELATED [IUPAC:]
synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorure de zinc" RELATED [ChemIDplus:]
synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc chloride, anhydrous" RELATED [NIST Chemistry WebBook:]
synonym: "zinc chloride" RELATED [ChemIDplus:]
synonym: "dichlorozinc" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2Zn" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Zn++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIAARYAFYJHUJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:27364

[Term]
id: CHEBI:49553
name: copper(II) chloride
def: "Chloride of copper in which the metal is in the +2 oxidation state." []
synonym: "copper(2+) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cupric chloride" RELATED [ChemIDplus:]
synonym: "Copper bichloride" RELATED [ChemIDplus:]
synonym: "Copper(2+)chloride" RELATED [ChemIDplus:]
synonym: "copper dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper dichloride" RELATED [ChemIDplus:]
synonym: "Cupric dichloride" RELATED [ChemIDplus:]
synonym: "copper(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cupric chloride anhydrous" RELATED [ChemIDplus:]
synonym: "Copper chloride" RELATED [ChemIDplus:]
synonym: "Copper chloride (CuCl2)" RELATED [ChemIDplus:]
synonym: "Coclor" RELATED [NIST Chemistry WebBook:]
synonym: "Copper(II) chloride dihydrate" RELATED [NIST Chemistry WebBook:]
synonym: "Copper(II) chloride (1:2)" RELATED [ChemIDplus:]
synonym: "Copper(II) chloride" EXACT [ChemIDplus:]
synonym: "CuCl2" RELATED [NIST Chemistry WebBook:]
synonym: "Coppertrace" RELATED [NIST Chemistry WebBook:]
synonym: "Copper(2+) chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Cupric chloride dihydrate" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2Cu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORTQZVOHEJQUHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093

[Term]
id: CHEBI:53472
name: copper(I) chloride
def: "Chloride of copper in which the metal is in the +1 oxidation state." []
synonym: "CuCl" RELATED [NIST Chemistry WebBook:]
synonym: "Dicopper dichloride" RELATED [ChemIDplus:]
synonym: "Copper monochloride" RELATED [ChemIDplus:]
synonym: "Cuprous chloride" RELATED [ChemIDplus:]
synonym: "Cu-lyt" RELATED [NIST Chemistry WebBook:]
synonym: "copper(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper chloride" RELATED [ChemIDplus:]
synonym: "Copper(I) chloride" EXACT [ChemIDplus:]
synonym: "Cuproid" RELATED [NIST Chemistry WebBook:]
synonym: "Copper(1+) chloride" RELATED [ChemIDplus:]
synonym: "copper(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper chloride (CuCl)" RELATED [ChemIDplus:]
synonym: "ClCu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Cu/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXBLHERUFWYNTN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093

[Term]
id: CHEBI:62843
name: beryllium dichloride
def: "A compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2." []
synonym: "beryllium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeCl2" RELATED [ChEBI:]
synonym: "Beryllium chloride" RELATED [ChemIDplus:]
synonym: "BeCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Be]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWBPNIJBHRISSS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33780
is_a: CHEBI:36093

[Term]
id: CHEBI:63020
name: yttrium chloride
def: "The inorganic chloride salt of yttrium(III)" []
synonym: "yttrium(III) chloride" RELATED [SUBMITTER:]
synonym: "yttrium trichloride" RELATED [ChEBI:]
synonym: "YCl3" RELATED [ChEBI:]
synonym: "Cl3Y" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[Y+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Y/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCMOZDDGXKIOLL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:37203

[Term]
id: CHEBI:63039
name: caesium chloride
def: "The inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions." []
synonym: "caesium monochloride" RELATED [ChEBI:]
synonym: "cesium(I) chloride" RELATED [ChEBI:]
synonym: "cesium chloride" RELATED [SUBMITTER:]
synonym: "Cesium monochloride" RELATED [ChemIDplus:]
synonym: "caesium(I) chloride" RELATED [ChEBI:]
synonym: "caesium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tricesium trichloride" RELATED [ChemIDplus:]
synonym: "ClCs" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cs+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH.Cs/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIYUHDOJVYHVIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36093
is_a: CHEBI:37128

[Term]
id: CHEBI:63041
name: manganese(II) chloride
def: "A manganese coordination entity in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure." []
synonym: "Manganese(II) chloride (1:2)" RELATED [ChemIDplus:]
synonym: "manganese(II) dichloride" RELATED [ChEBI:]
synonym: "manganous dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "manganese(2+) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganous chloride" RELATED [SUBMITTER:]
synonym: "Manganous chloride" RELATED [ChemIDplus:]
synonym: "dichlorure de manganese" RELATED [ChEBI:]
synonym: "Mangandichlorid" RELATED [ChEBI:]
synonym: "Manganese bichloride" RELATED [ChemIDplus:]
synonym: "Cl2Mn" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mn]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Mn/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLFNIEUTAYBVOC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35117
is_a: CHEBI:36093

[Term]
id: CHEBI:36094
name: organic chloride salt
synonym: "organic chloride salts" RELATED [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:51069

[Term]
id: CHEBI:36807
name: hydrochloride
def: "A salt formally resulting from the reaction of hydrochloric acid with an organic base." []
synonym: "hydrochlorides" RELATED [ChEBI:]
synonym: "Hydrochlorid" RELATED [ChEBI:]
synonym: "hydrochloride salts" RELATED [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:36808
name: duloxetine hydrochloride
def: "A hydrochloride that has formula C18H20ClNOS." []
synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:]
synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNCCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:36806
name: (R)-duloxetine hydrochloride
def: "A duloxetine hydrochloride that has formula C18H20ClNOS." []
synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:]
synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-UNTBIKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36808

[Term]
id: CHEBI:31526
name: (S)-duloxetine hydrochloride
def: "A duloxetine hydrochloride in which the duloxetine moiety has S configuration." []
synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:]
synonym: "Cymbalta" RELATED [ChemIDplus:]
synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:]
synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19NOS.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36808

[Term]
id: CHEBI:31519
name: dothiepin hydrochloride
def: "A tricyclic antidepressant that has formula C19H22NS.Cl." []
synonym: "dosulepin chloride" RELATED [ChemIDplus:]
synonym: "Prothiaden" RELATED [ChemIDplus:]
synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dosulepin hydrochloride" RELATED [ChemIDplus:]
synonym: "dothiepin hydrochloride" EXACT [ChemIDplus:]
synonym: "C19H22NS.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:36807

[Term]
id: CHEBI:36804
name: cis-dothiepin hydrochloride
def: "A dothiepin hydrochloride that has formula C19H22ClNS." []
synonym: "cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:]
synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-CULRIWENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31519

[Term]
id: CHEBI:36805
name: trans-dothiepin hydrochloride
def: "A dothiepin hydrochloride that has formula C19H22ClNS." []
synonym: "trans-prothiadene hydrochloride" RELATED [ChemIDplus:]
synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:]
synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-SJDTYFKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31519

[Term]
id: CHEBI:39440
name: BRACO-19
def: "A hydrochloride that has formula C35H46Cl3N7O2." []
synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) trihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "BRACO19" RELATED [ChEBI:]
synonym: "C35H46Cl3N7O2" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJAPNWJRLLDPAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2380
name: acebutolol hydrochloride
def: "The hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride." []
synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" RELATED [ChemIDplus:]
synonym: "Neptal" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Sectral" RELATED BRAND_NAME [ChemIDplus:]
synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:]
synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Prent" RELATED BRAND_NAME [ChemIDplus:]
synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride" RELATED [ChemIDplus:]
synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28N2O4.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTUFKADDDORSSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2619
name: amantadine hydrochloride
def: "A hydrochloride that has formula C10H18ClN." []
synonym: "tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride" RELATED [IUPAC:]
synonym: "1-Adamantylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-Aminoadamantane hydrochloride" RELATED [ChemIDplus:]
synonym: "Symmetrel" RELATED BRAND_NAME [DrugBank:]
synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "1-Aminoadamantene hydrochlorid" RELATED [ChemIDplus:]
synonym: "1-Adamantanamine hydrochloride" RELATED [ChemIDplus:]
synonym: "C10H18ClN" RELATED FORMULA [ChEBI:]
synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOLHOYHSEKDWQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9016
name: arsphenamine
def: "A diarsene that has formula C12H14As2Cl2N2O2." []
synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:]
synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:]
synonym: "Salvarsan" RELATED [KEGG COMPOUND:]
synonym: "arsenphenolamine hydrochloride" RELATED [ChemIDplus:]
synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" RELATED [ChemIDplus:]
synonym: "Arsphenamine" EXACT [KEGG COMPOUND:]
synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" RELATED [IUPAC:]
synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" RELATED [ChemIDplus:]
synonym: "Ehrlich 606" RELATED [ChemIDplus:]
synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLAXZGHHBIJLAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406
is_a: CHEBI:36807
is_a: CHEBI:50954

[Term]
id: CHEBI:3612
name: chlordiazepoxide hydrochloride
def: "A hydrochloride that has formula C16H14ClN3O.HCl." []
synonym: "A-Poxide" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Elenium" RELATED BRAND_NAME [DrugBank:]
synonym: "chlordiazepoxide monohydrochloride" RELATED [ChemIDplus:]
synonym: "Cebrum" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Reliberan" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Lentotran" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Librium" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Balance" RELATED BRAND_NAME [DrugBank:]
synonym: "Benzodiapin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Psichial" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Seren Vita" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ansiacal" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Labican" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Equibral" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Viansin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C16H14ClN3O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C16H15Cl2N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMLFJMQTNDSRFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:3649
name: chlorpromazine hydrochloride
def: "The hydrochloride salt of chlorpromazine." []
synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Chlorpromazine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Aminazin" RELATED BRAND_NAME [DrugBank:]
synonym: "Plegomazin" RELATED BRAND_NAME [DrugBank:]
synonym: "Ampliactil" RELATED BRAND_NAME [DrugBank:]
synonym: "Chlorazin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Hibernal" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Propaphenin" RELATED BRAND_NAME [DrugBank:]
synonym: "Largactil" RELATED BRAND_NAME [DrugBank:]
synonym: "Chloropromazine monohydrochloride" RELATED [KEGG COMPOUND:]
synonym: "chlorpromazinium chloride" RELATED [ChemIDplus:]
synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBSMERQALIEGJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:36807

[Term]
id: CHEBI:5882
name: imipramine hydrochloride
def: "A tricyclic antidepressant that has formula C19H24N2.HCl." []
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tofranil" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Antideprin hydrochloride" RELATED [ChemIDplus:]
synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H25ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZZXIYZZBJDEEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:36807

[Term]
id: CHEBI:48556
name: medetomidine hydrochloride
def: "A hydrochloride that has formula C13H16N2.HCl." []
synonym: "Domitor" RELATED BRAND_NAME [ChEBI:]
synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:]
synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MPV 785" RELATED [ChemIDplus:]
synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31472
name: dexmedetomidine hydrochloride
def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." []
synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:]
synonym: "Precedex" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:]
synonym: "Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-MERQFXBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48556

[Term]
id: CHEBI:48557
name: levomedetomidine hydrochloride
def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." []
synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N2.HCl" RELATED FORMULA [ChEBI:]
synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:]
synonym: "Cl.C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-RFVHGSKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48556

[Term]
id: CHEBI:48566
name: thioridazine hydrochloride
alt_id: CHEBI:48564
alt_id: CHEBI:9567
def: "A hydrochloride that has formula C21H26N2S2.HCl." []
synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:]
synonym: "Mellaril Hydrochloride" RELATED BRAND_NAME [DrugBank:]
synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:]
synonym: "Aldazine" RELATED BRAND_NAME [DrugBank:]
synonym: "Melleretten" RELATED BRAND_NAME [DrugBank:]
synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:]
synonym: "Meleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Thioridazine chloride" RELATED [ChemIDplus:]
synonym: "Ridazine" RELATED BRAND_NAME [DrugBank:]
synonym: "Mallorol" RELATED [DrugBank:]
synonym: "Melleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Ridazin" RELATED BRAND_NAME [DrugBank:]
synonym: "Sonapax Hydrochloride" RELATED BRAND_NAME [DrugBank:]
synonym: "Thioridazine Hcl" RELATED [DrugBank:]
synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26N2S2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H27ClN2S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZFNXWQNBYZDAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9399
name: tamsulosin hydrochloride
def: "A hydrochloride that has formula C20H28N2O5S.HCl." []
synonym: "Harnal" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" RELATED [ChemIDplus:]
synonym: "YM 617" RELATED [ChemIDplus:]
synonym: "Flomax" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "LY253351" RELATED [ChemIDplus:]
synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Omnic" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Pradif" RELATED BRAND_NAME [ChemIDplus:]
synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28N2O5S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIZZTHXZRDOFM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8714
name: quinapril hydrochloride
def: "A hydrochloride that has formula C25H31ClN2O5." []
synonym: "Accuprin" RELATED BRAND_NAME [DrugBank:]
synonym: "Acequin" RELATED BRAND_NAME [DrugBank:]
synonym: "Acuitel" RELATED BRAND_NAME [DrugBank:]
synonym: "Quinazil" RELATED BRAND_NAME [DrugBank:]
synonym: "Accupro" RELATED BRAND_NAME [DrugBank:]
synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Accupril" RELATED BRAND_NAME [DrugBank:]
synonym: "Korec" RELATED BRAND_NAME [DrugBank:]
synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H31ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "C25H30N2O5.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBBLRJGOOANPTQ-JKVLGAQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50003
name: amineptine hydrochloride
def: "A hydrochloride that has formula C22H28ClNO2." []
synonym: "N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride" RELATED [IUPAC:]
synonym: "Maneon" RELATED BRAND_NAME [DrugBank:]
synonym: "Survector" RELATED BRAND_NAME [DrugBank:]
synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDPUXONTAVMIKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6439
name: levobunolol hydrochloride
def: "A hydrochloride that has formula C17H25NO3.HCl." []
synonym: "Betagan" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Levobunolol hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C17H25NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+]([H])(C[C@H](O)COc1cccc2C(=O)CCCc12)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNTDOBSIBZKFCP-YDALLXLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50140
name: methadone hydrochloride
def: "A hydrochloride that has formula C21H28ClNO." []
synonym: "Physeptone" RELATED BRAND_NAME [DrugBank:]
synonym: "Heptadon" RELATED BRAND_NAME [DrugBank:]
synonym: "Algolysin" RELATED [ChemIDplus:]
synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenadone hydrochloride" RELATED [DrugBank:]
synonym: "(+-)-methadone hydrochloride" RELATED [DrugBank:]
synonym: "Dolophine hydrochloride" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Adolan" RELATED BRAND_NAME [DrugBank:]
synonym: "DL-Methadone hydrochloride" RELATED [DrugBank:]
synonym: "C21H28ClNO" RELATED FORMULA [ChEBI:]
synonym: "C21H27NO.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJQXCDYVZAHXNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:5819
name: hydroxyzine hydrochloride
def: "A hydrochloride that has formula C21H27ClN2O2.2HCl." []
synonym: "Hydroxyzine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Hydroxyzine HCl" RELATED [ChemIDplus:]
synonym: "Atarax" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C21H27ClN2O2.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H29Cl3N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANOMHKZSQFYSBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50224
name: dexrazoxane hydrochloride
def: "A hydrochloride that has formula C11H17ClN4O4." []
synonym: "Totect" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Zinecard" RELATED BRAND_NAME [DrugBank:]
synonym: "Cardioxane" RELATED BRAND_NAME [DrugBank:]
synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H17ClN4O4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIFMNMPSIYHKDN-FJXQXJEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50362
name: cimetidine hydrochloride
def: "A hydrochloride that has formula C10H17ClN6S." []
synonym: "Tagamet" RELATED BRAND_NAME [DrugBank:]
synonym: "Cimetidine HCl" RELATED [ChemIDplus:]
synonym: "C10H17ClN6S" RELATED FORMULA [ChEBI:]
synonym: "C10H16N6S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJHCNBWLPSXHBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:32014
name: pirenzepine hydrochloride
def: "A hydrochloride that has formula C19H23Cl2N5O2." []
synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23Cl2N5O2" RELATED FORMULA [ChEBI:]
synonym: "C19H21N5O2.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFNMBRCFFADNAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:30961
name: pyridoxine hydrochloride
def: "A hydrochloride that has formula C8H12ClNO3." []
synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "vitamin B6 hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "pyridoxol hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUFQODAHGAHPFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8777
name: ranitidine hydrochloride
def: "A hydrochloride that has formula C13H22N4O3S.HCl." []
synonym: "Ranibloc" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrolav" RELATED BRAND_NAME [DrugBank:]
synonym: "Nu-Ranit" RELATED BRAND_NAME [DrugBank:]
synonym: "Rani-nerton" RELATED BRAND_NAME [DrugBank:]
synonym: "Alquen" RELATED BRAND_NAME [DrugBank:]
synonym: "Coralen" RELATED BRAND_NAME [DrugBank:]
synonym: "Kuracid" RELATED BRAND_NAME [DrugBank:]
synonym: "Raniben" RELATED BRAND_NAME [DrugBank:]
synonym: "Fendibina" RELATED BRAND_NAME [DrugBank:]
synonym: "Ranitidine HCL" RELATED [ChemIDplus:]
synonym: "Gastrial" RELATED BRAND_NAME [DrugBank:]
synonym: "Rani-Q" RELATED BRAND_NAME [DrugBank:]
synonym: "Ranibeta" RELATED BRAND_NAME [DrugBank:]
synonym: "Zantac" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastridina" RELATED BRAND_NAME [DrugBank:]
synonym: "Raniberl" RELATED BRAND_NAME [DrugBank:]
synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H22N4O3S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C13H23ClN4O3S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGWBHVILAJZWKJ-KJEVSKRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50377
name: famotidine hydrochloride
def: "A hydrochloride that has formula C8H15N7O2S3.HCl." []
synonym: "Famotidine HCl" RELATED [ChemIDplus:]
synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N7O2S3.HCl" RELATED FORMULA [ChEBI:]
synonym: "C8H16ClN7O2S3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OONJNILIBCMSNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9589
name: ticlopidine hydrochloride
def: "A hydrochloride that has formula C14H15Cl2NS." []
synonym: "Ticlopidine HCl" RELATED [ChemIDplus:]
synonym: "Ticlodone" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Tiklyd" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ticlid" RELATED BRAND_NAME [DrugBank:]
synonym: "Ticlopid" RELATED BRAND_NAME [ChEBI:]
synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H15Cl2NS" RELATED FORMULA [ChEBI:]
synonym: "C14H14ClNS.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTKNGOHFNXIVOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9606
name: tirofiban hydrochloride
def: "A hydrochloride that has formula C22H39ClN2O7S." []
synonym: "Aggrastat" RELATED BRAND_NAME [DrugBank:]
synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate" RELATED [IUPAC:]
synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tirofiban hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "Tirofiban HCl" RELATED [ChemIDplus:]
synonym: "C22H39ClN2O7S" RELATED FORMULA [ChEBI:]
synonym: "C22H36N2O5S.HCl.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.[Cl-].CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWAAPJPFZPHHBC-FGJQBABTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50512
name: lidocaine hydrochloride
def: "The anhydrous form of the hydrochloride salt of lidocaine." []
synonym: "2-Diethylamino-2',6'-acetoxylidide hydrochloride" RELATED [ChemIDplus:]
synonym: "Lidocaton" RELATED BRAND_NAME [ChEBI:]
synonym: "Lidopen" RELATED BRAND_NAME [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "omega-Diethylamino-2,6-dimethylacetanilide hydrochloride" RELATED [ChemIDplus:]
synonym: "alpha-Diethylamino-2,6-acetoxylidine hydrochloride" RELATED [ChemIDplus:]
synonym: "Alphacaine N" RELATED BRAND_NAME [DrugBank:]
synonym: "Esracaine" RELATED BRAND_NAME [DrugBank:]
synonym: "Alphacaine SP" RELATED BRAND_NAME [DrugBank:]
synonym: "Lidocaine hydrochloride anhydrous" RELATED [ChemIDplus:]
synonym: "Anestacon" RELATED BRAND_NAME [DrugBank:]
synonym: "C14H22N2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C14H23ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYBQHJMYDGVZRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:60791
name: lidocaine hydrochloride monohydrate
def: "The monohydrate form of lidocaine hydrochloride." []
synonym: "2-(diethylamino)-2',6'-acetoxylidide monohydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "Xylocard" RELATED BRAND_NAME [ChEBI:]
synonym: "diethylaminoacet-2,6-xylidide hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "lidocaine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide monohydrochloride monohydrate" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECIFGHRMFEPJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:8094
name: phenylephrine hydrochloride
def: "A hydrochloride that has formula C9H13NO2.HCl." []
synonym: "Mydfrin" RELATED BRAND_NAME [DrugBank:]
synonym: "Neo-Synephrine" RELATED BRAND_NAME [DrugBank:]
synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dionephrine" RELATED BRAND_NAME [DrugBank:]
synonym: "C9H13NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C9H14ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCYSGIYOVXAGKQ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8429
name: procainamide hydrochloride
def: "A hydrochloride which has procainamide as the amino component." []
synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Procamide" RELATED BRAND_NAME [DrugBank:]
synonym: "PA" RELATED [ChEBI:]
synonym: "Procan" RELATED BRAND_NAME [DrugBank:]
synonym: "Procanbid" RELATED BRAND_NAME [DrugBank:]
synonym: "Procapan" RELATED BRAND_NAME [DrugBank:]
synonym: "Pronestyl" RELATED BRAND_NAME [DrugBank:]
synonym: "C13H21N3O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C13H22ClN3O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABTXGJFUQRCPNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2640
name: amiloride hydrochloride
def: "A hydrochloride that has formula C6H8ClN7O.2H2O.HCl." []
synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amilorid hydrochlorid-2-wasser" RELATED [ChemIDplus:]
synonym: "Modamide" RELATED INN [ChemIDplus:]
synonym: "C6H8ClN7O.2H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.O.[Cl-].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTKVFMLMEYCWMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50652
name: amodiaquine hydrochloride
def: "A hydrochloride that has formula C20H28Cl3N3O3." []
synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amodiaquin dihydrochloride dihydrate" RELATED [ChemIDplus:]
synonym: "Flavoquine" RELATED BRAND_NAME [DrugBank:]
synonym: "C20H28Cl3N3O3" RELATED FORMULA [ChEBI:]
synonym: "C20H22ClN3O.2HCl.2H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVNAYSHNIILOJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6213
name: (R)-adrenaline hydrochloride
def: "A hydrochloride that has formula C9H13NO3.HCl." []
synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-adrenaline hydrochloride" RELATED [ChemIDplus:]
synonym: "epinephrine hydrochloride" RELATED [KEGG DRUG:]
synonym: "L-epinephrine hydrochloride" RELATED [ChemIDplus:]
synonym: "C9H13NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATADHKWKHYVBTJ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50687
name: metronidazole hydrochloride
def: "A hydrochloride that has formula C6H9N3O3.HCl." []
synonym: "2-Methyl-5-nitroimidazole-1-ethanol hydrochloride" RELATED [ChemIDplus:]
synonym: "2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride" RELATED [ChemIDplus:]
synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Metronidazole HCl" RELATED [ChemIDplus:]
synonym: "Flagyl I.V." RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9N3O3.HCl" RELATED FORMULA [ChEBI:]
synonym: "C6H10ClN3O3" RELATED FORMULA [ChEBI:]
synonym: "C6H9N3O3.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPTPAIQTXYFGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50697
name: minocycline hydrochloride
def: "A hydrochloride that has formula C23H27N3O7.HCl." []
synonym: "Arestin" RELATED BRAND_NAME [DrugBank:]
synonym: "Solodyn" RELATED BRAND_NAME [DrugBank:]
synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Minomycin" RELATED BRAND_NAME [DrugBank:]
synonym: "Dynacin" RELATED BRAND_NAME [DrugBank:]
synonym: "Minocin" RELATED BRAND_NAME [DrugBank:]
synonym: "C23H27N3O7.HCl" RELATED FORMULA [ChEBI:]
synonym: "C23H28ClN3O7" RELATED FORMULA [ChEBI:]
synonym: "C23H27N3O7.Cl.H" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLMUAFMGXXHGLU-VQAITOIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50727
name: mitoxantrone dihydrochloride
def: "A hydrochloride that has formula C22H28N4O6.2ClH." []
synonym: "Mitoxantrone hydrochloride" RELATED [ChemIDplus:]
synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Novantrone" RELATED BRAND_NAME [DrugBank:]
synonym: "Novantron" RELATED BRAND_NAME [DrugBank:]
synonym: "C22H28N4O6.2ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C22H30Cl2N4O6" RELATED FORMULA [ChEBI:]
synonym: "C22H28N4O6.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8460
name: promazine hydrochloride
def: "A hydrochloride that has formula C17H20N2S.HCl." []
synonym: "Protactyl" RELATED BRAND_NAME [DrugBank:]
synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "10H-Phenothiazine-10-propanamine, N,N-dimethyl-,monohydrochloride" RELATED [ChemIDplus:]
synonym: "10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIVSXRLRGOICGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:50740
name: raloxifene hydrochloride
def: "A hydrochloride that has formula C28H27NO4S.HCl." []
synonym: "Evista" RELATED BRAND_NAME [DrugBank:]
synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride" RELATED [ChemIDplus:]
synonym: "C28H27NO4S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C28H28ClNO4S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKXVVCILCIUCLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31780
name: lofepramine hydrochloride
def: "A tricyclic antidepressant that has formula C26H27ClN2O.HCl." []
synonym: "Lofepramine hydrochloride" EXACT [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)ethan-1-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride" RELATED [ChEBI:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gamonil" RELATED [ChemIDplus:]
synonym: "clopepramine hydrochloride" RELATED [ChemIDplus:]
synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" RELATED [ChemIDplus:]
synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWZIQPOLMDPIQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:36807

[Term]
id: CHEBI:8598
name: protriptyline hydrochloride
def: "A tricyclic antidepressant that has formula C19H21N.HCl." []
synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MK-240" RELATED [ChemIDplus:]
synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:]
synonym: "Triptil" RELATED [ChemIDplus:]
synonym: "Concordin" RELATED [ChemIDplus:]
synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H22ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGQDIIKRQRZXJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:36807

[Term]
id: CHEBI:50854
name: hydrocortamate hydrochloride
def: "A hydrochloride that has formula C27H41NO6.ClH." []
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H41NO6.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKQNAIYKSALPKV-OYHXESGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8492
name: propiomazine hydrochloride
def: "A hydrochloride that has formula C20H24N2OS.HCl." []
synonym: "1-(10-(2-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone monohydrochloride" RELATED [ChemIDplus:]
synonym: "Propiomazine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Largon" RELATED [KEGG COMPOUND:]
synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N2OS.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGVNGSMLNPWNNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:32314
name: ziprasidone hydrochloride hydrate
def: "The hydrochloride hydrate salt of ziprasidone." []
synonym: "5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Geodon" RELATED BRAND_NAME [DrugBank:]
synonym: "Ziprasidone hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "C21H21ClN4OS.H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H24Cl2N4O2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCBZSCBNOOIHFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:8462
name: promethazine hydrochloride
def: "The hydrochloride salt of promethazine." []
synonym: "10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-(2-dimethylaminopropyl-1)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "Fenergan" RELATED BRAND_NAME [DrugBank:]
synonym: "Phenergan" RELATED BRAND_NAME [DrugBank:]
synonym: "(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-(2-Dimethylamino-1-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "promethazine HCl" RELATED [ChemIDplus:]
synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9655
name: trazodone hydrochloride
def: "A hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride." []
synonym: "2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trazodone HCl" RELATED [ChemIDplus:]
synonym: "Desyrel" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C19H22ClN5O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H23Cl2N5O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHHDIOKRWWOXMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9712
name: triflupromazine hydrochloride
def: "A hydrochloride that has formula C18H19F3N2S.HCl." []
synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Triflupromazine HCl" RELATED [ChemIDplus:]
synonym: "10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:]
synonym: "Fluopromazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Triflupromazine hydrochloride" EXACT [ChemIDplus:]
synonym: "Triflupromazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trifluopromazine hydrochloride" RELATED [ChemIDplus:]
synonym: "C18H19F3N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNWXGFYRHWUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51025
name: methixene hydrochloride
def: "A hydrate that has formula C20H26ClNOS." []
synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methixene HCl" RELATED [ChemIDplus:]
synonym: "1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "Methixene hydrochloride hydrate" RELATED [KEGG DRUG:]
synonym: "C20H26ClNOS" RELATED FORMULA [ChEBI:]
synonym: "C20H23NS.HCl.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAOHHYUBMJLHNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:31228
name: apomorphine hydrochloride
def: "A hydrate that has formula C34H38Cl2N2O5." []
synonym: "Apmorphine hydrochloride hemihydrate" RELATED [ChemIDplus:]
synonym: "bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid" RELATED [ChemIDplus:]
synonym: "Apomorphine HCl" RELATED [ChemIDplus:]
synonym: "6abeta-Aporphine-10,11-diol hydrochloride hemihydrate" RELATED [ChemIDplus:]
synonym: "Apomorphin hydrochlorid wasser (2/1)" RELATED [ChemIDplus:]
synonym: "C34H38Cl2N2O5" RELATED FORMULA [ChEBI:]
synonym: "(C17H17NO2)2.2HCl.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXWQXGNFZLHLHQ-DPFCLETOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:51037
name: epinastine hydrochloride
def: "A hydrochloride that has formula C16H16ClN3." []
synonym: "C16H16ClN3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].NC1=NCC2N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKXSGUIOOQPGAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51040
name: minaprine hydrochloride
def: "A hydrochloride that has formula C17H22N4O.2HCl." []
synonym: "Minaprine HCl" RELATED [ChemIDplus:]
synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Minaprine dihydrochloride" RELATED [ChemIDplus:]
synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride" RELATED [ChemIDplus:]
synonym: "3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "C17H22N4O.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H24Cl2N4O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNUCGROXDZMCJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4449
name: desipramine hydrochloride
def: "A hydrochloride that has formula C18H23ClN2." []
synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Desmethylimipramine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Desmethylimipramine hydrochloride" RELATED [ChemIDplus:]
synonym: "Desimipramine, hydrochloride" RELATED [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride" RELATED [ChemIDplus:]
synonym: "DMI hydrochloride" RELATED [ChemIDplus:]
synonym: "Desipramine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Desipramine HCl" RELATED [ChemIDplus:]
synonym: "Imipraminedemethyl hydrochloride" RELATED [ChemIDplus:]
synonym: "Demethylimipramine hydrochloride" RELATED [ChemIDplus:]
synonym: "Desmethylimipramine chloride" RELATED [ChemIDplus:]
synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAEWZDYWZHIUCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51045
name: cyclizine hydrochloride
def: "A hydrochloride salt consisting of equimolar amount s of cyclizine and hydrogen chloride." []
synonym: "1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "cyclizine monohydrochloride" RELATED [ChemIDplus:]
synonym: "1-(diphenylmethyl)-4-methylpiperazine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclizine HCl" RELATED [ChemIDplus:]
synonym: "Valoid" RELATED BRAND_NAME [ChEBI:]
synonym: "(+-)-1-diphenylmethyl-4-methylpiperazine hydrochloride" RELATED [ChemIDplus:]
synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKPBEPCQTDRZSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:5791
name: hydromorphone hydrochloride
def: "A hydrochloride that has formula C17H19NO3.HCl." []
synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:]
synonym: "Dihydromorphinone hydrochloride" RELATED [ChemIDplus:]
synonym: "Hydromorphone HCl" RELATED [ChemIDplus:]
synonym: "C17H19NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHILEZUETWRSHC-NRGUFEMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9087
name: selegiline hydrochloride
def: "A hydrochloride that has formula C13H18NCl." []
synonym: "(-)-phenylisopropylmethylpropynylamine" RELATED [ChemIDplus:]
synonym: "Selegiline HCl" RELATED [ChemIDplus:]
synonym: "Selegiline hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Zelapar" RELATED BRAND_NAME [DrugBank:]
synonym: "selegiline hydrochloride" RELATED INN [ChEBI:]
synonym: "Eldepryl" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18NCl" RELATED FORMULA [ChEBI:]
synonym: "C13H17N.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYETZZCWLLUHIJ-UTONKHPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31843
name: mianserin hydrochloride
def: "A hydrochloride that has formula C18H21ClN2." []
synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride" RELATED [ChemIDplus:]
synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride" RELATED [ChemIDplus:]
synonym: "Mianserine hydrochloride" RELATED [ChemIDplus:]
synonym: "Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride" RELATED [ChemIDplus:]
synonym: "C18H21ClN2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNPFMWCWRVTGKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9944
name: venlafaxine hydrochloride
def: "A hydrochloride that has formula C17H27NO2.HCl." []
synonym: "Wy 45030" RELATED [ChemIDplus:]
synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride" RELATED [ChemIDplus:]
synonym: "Venlafaxine HCl" RELATED [ChemIDplus:]
synonym: "C17H27NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYRYFNHXARDNFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:32286
name: alfuzosin hydrochloride
def: "A hydrochloride that has formula C19H27N5O4.HCl." []
synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "Uroxatral" RELATED BRAND_NAME [DrugBank:]
synonym: "C19H27N5O4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H28ClN5O4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTNKWDJILNVLGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8449
name: procyclidine hydrochloride
def: "A hydrochloride that has formula C19H29NO.HCl." []
synonym: "Tricyclamol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Procyclidine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "C19H29NO.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFSPFXJSEHCTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51148
name: pramipexole hydrochloride anhydrous
def: "A hydrochloride that is the anhydrous dihydrochloride salt of pramipexole." []
synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pramipexole dihydrochloride" RELATED [ChemIDplus:]
synonym: "C10H17N3S.2ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C10H19Cl2N3S" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMNWXHSYPXQFSK-KLXURFKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51147
name: pramipexole hydrochloride
def: "A hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole." []
synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "Pramipexole dihydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "C10H21Cl2N3OS" RELATED FORMULA [ChEBI:]
synonym: "O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APVQOOKHDZVJEX-QTPLPEIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:8500
name: propranolol hydrochloride
def: "A hydrochloride that has formula C16H21NO2.HCl." []
synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:]
synonym: "1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride" RELATED [ChemIDplus:]
synonym: "(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:]
synonym: "C16H22ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMRUPTIKESYGQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51161
name: dexpropranolol hydrochloride
def: "A hydrochloride that has formula C16H21NO2.HCl." []
synonym: "Dexpropranolol HCl" RELATED [ChemIDplus:]
synonym: "D-Propranolol hydrochloride" RELATED [ChemIDplus:]
synonym: "(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMRUPTIKESYGQW-PFEQFJNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8498
name: dextropropoxyphene hydrochloride
def: "A hydrochloride that has formula C22H29NO2.HCl." []
synonym: "Propoxyphene HCl" RELATED [ChemIDplus:]
synonym: "(+)-Propoxyphene hydrochloride" RELATED [ChemIDplus:]
synonym: "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride" RELATED [ChemIDplus:]
synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride" RELATED [ChemIDplus:]
synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" RELATED [ChemIDplus:]
synonym: "d-Propoxyphene monohydrochloride" RELATED [ChemIDplus:]
synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMQBBUPJKANITL-MYXGOWFTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51178
name: levopropoxyphene hydrochloride
def: "A hydrochloride that has formula C22H29NO2.HCl." []
synonym: "L-Propoxyphene hydrochloride" RELATED [ChemIDplus:]
synonym: "Levopropoxyphene HCl" RELATED [ChemIDplus:]
synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29NO2.HCl" RELATED FORMULA [ChEBI:]
synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMQBBUPJKANITL-TVNLMDKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:7455
name: nalbuphine hydrochloride
def: "A hydrochloride that has formula C21H27NO4.HCl." []
synonym: "N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride" RELATED [ChemIDplus:]
synonym: "Nalbuphine HCl" RELATED [ChemIDplus:]
synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalbufina clorhidrato" RELATED [ChemIDplus:]
synonym: "C21H27NO4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZLZPSJXMWGIFH-BCXQGASESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8604
name: pseudoephedrine hydrochloride
def: "A hydrochloride that has formula C10H15NO.HCl." []
synonym: "D-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:]
synonym: "L(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:]
synonym: "d-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:]
synonym: "d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride" RELATED [ChemIDplus:]
synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:]
synonym: "C10H15NO.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BALXUFOVQVENIU-KXNXZCPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51213
name: pivmecillinam hydrochloride
def: "A hydrochloride that has formula C21H34ClN3O5S." []
synonym: "Selexid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melysin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "pivmecilinamo clorhidrato" RELATED [ChemIDplus:]
synonym: "amdinocillin pivoxil hydrochloride" RELATED [ChEBI:]
synonym: "C21H34ClN3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHPXMYLONAGUPC-WKLLBTDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31191
name: alprenolol hydrochloride
def: "A hydrochloride that has formula C15H23NO2.HCl." []
synonym: "1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alprenolol HCl" RELATED [ChemIDplus:]
synonym: "1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "C15H23NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRCPAXJDDNWJBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:7479
name: Naratriptan hydrochloride
def: "A hydrochloride that has formula C17H26ClN3O2S." []
synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "Naratriptan HCl" RELATED [ChemIDplus:]
synonym: "C17H26ClN3O2S" RELATED FORMULA [ChEBI:]
synonym: "C17H25N3O2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWEZYKMQFAUBTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:7857
name: oxybutynin chloride
def: "A hydrochloride that has formula C22H31NO3.HCl." []
synonym: "4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride" RELATED [ChemIDplus:]
synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride" RELATED [ChemIDplus:]
synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H31NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWIJYDAEGSIQPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51330
name: esoxybutynin chloride
def: "A hydrochloride that has formula C22H32ClNO3." []
synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:]
synonym: "C22H31NO3.HCl" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWIJYDAEGSIQPZ-FTBISJDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:7495
name: nefazodone hydrochloride
def: "A hydrochloride that has formula C25H32ClN5O2.HCl." []
synonym: "Nefazodone HCl" RELATED [ChEBI:]
synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H32ClN5O2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C25H33Cl2N5O2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYCKFEBIOUQECE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9446
name: terazosin hydrochloride dihydrate
def: "A hydrate that has formula C19H25N5O4.2H2O.HCl." []
synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate" RELATED [ChemIDplus:]
synonym: "Terazosin monohydrochloride dihydrate" RELATED [ChemIDplus:]
synonym: "C19H25N5O4.2H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H30ClN5O6" RELATED FORMULA [ChEBI:]
synonym: "[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZMOFYDMGFQZLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:31847
name: midodrine hydrochloride
def: "A hydrochloride that has formula C12H18N2O4.HCl." []
synonym: "(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "Midodrine HCl" RELATED [ChemIDplus:]
synonym: "(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride" RELATED [ChemIDplus:]
synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Midodrine hydrochloride" RELATED [ChemIDplus:]
synonym: "C12H18N2O4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C12H19ClN2O4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGCQZNBCJBRZDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:8365
name: prazosin hydrochloride
def: "A hydrochloride that has formula C19H22ClN5O4." []
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prazosin clorhidrato" RELATED [ChemIDplus:]
synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride" RELATED [ChemIDplus:]
synonym: "Prazosin HCl" RELATED [ChemIDplus:]
synonym: "C19H22ClN5O4" RELATED FORMULA [ChEBI:]
synonym: "C19H21N5O4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFXFYZULCQKPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:3224
name: buspirone hydrochloride
def: "A hydrochloride that has formula C21H32ClN5O2." []
synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "C21H32ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "C21H31N5O2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RICLFGYGYQXUFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:7859
name: oxycodone hydrochloride
def: "A hydrochloride that has formula C18H22ClNO4." []
synonym: "Oxycodone HCl" RELATED [ChemIDplus:]
synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:]
synonym: "Dihydrone hydrochloride" RELATED [ChemIDplus:]
synonym: "14-Hydroxydihydrocodeinone hydrochloride" RELATED [ChemIDplus:]
synonym: "Dihydroxycodeinone hydrochloride" RELATED [ChemIDplus:]
synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrooxycodeinone hydrochloride" RELATED [ChemIDplus:]
synonym: "Oxycodone hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C18H22ClNO4" RELATED FORMULA [ChEBI:]
synonym: "C18H21NO4.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUZQPDBAOYKNLO-RKXJKUSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:3438
name: carteolol hydrochloride
def: "A hydrochloride that has formula C16H25ClN2O3." []
synonym: "5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride" RELATED [ChemIDplus:]
synonym: "5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid" RELATED [ChemIDplus:]
synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride" RELATED [ChemIDplus:]
synonym: "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "Carteolol HCl" RELATED [ChemIDplus:]
synonym: "5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride" RELATED [ChemIDplus:]
synonym: "C16H25ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "C16H24N2O3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYBXRCFPOTXTJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:9710
name: trifluoperazine hydrochloride
def: "A hydrochloride that has formula C21H24F3N3S.2HCl." []
synonym: "Trifluoperazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Trifluoperazine HCl" RELATED [ChemIDplus:]
synonym: "Trifluoroperazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Trifluperazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "C21H24F3N3S.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H26Cl2F3N3S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXDAOUXDMHXPDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51739
name: acridine orange
def: "Fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively." []
synonym: "N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Bis(dimethylamino)acridine hydrochloride" RELATED [ChemIDplus:]
synonym: "N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)" RELATED [ChEBI:]
synonym: "Rhoduline Orange" RELATED [ChemIDplus:]
synonym: "C17H19N3.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C17H20ClN3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3.ClH/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;/h5-11H,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSTHNGLPHBTRMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:51803

[Term]
id: CHEBI:51742
name: acridine yellow
def: "An aminoacridine that has formula C15H16ClN3." []
synonym: "2,7-Dimethyl-3,6-acridinediamine monohydrochloride" RELATED [ChemIDplus:]
synonym: "2,7-dimethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Diamino-2,7-dimethylacridine hydrochloride" RELATED [ChemIDplus:]
synonym: "C15H16ClN3" RELATED FORMULA [ChEBI:]
synonym: "C15H15N3.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGLGAKMTYHWWKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:51803

[Term]
id: CHEBI:21182
name: quinacrine mustard dihydrochloride
def: "A hydrochloride that has formula C23H30Cl5N3O." []
synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "mepacrine mustard dihydrochloride" RELATED [ChemIDplus:]
synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:]
synonym: "ICR 10" RELATED [ChemIDplus:]
synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JETDZFFCRPFPDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31836
name: methylphenidate hydrochloride
def: "A hydrochloride that has formula C14H19NO2.HCl." []
synonym: "methylphenidate HCl" RELATED [ChemIDplus:]
synonym: "Metadate" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Ritalin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Concerta" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "methylphenidylacetate hydrochloride" RELATED [ChemIDplus:]
synonym: "Centedrin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUMYIBMBTDDLNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:51876
name: auramine hydrochloride
def: "A hydrochloride that has formula C17H21N3." []
synonym: "4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride" RELATED [ChemIDplus:]
synonym: "Auramin" RELATED [ChemIDplus:]
synonym: "(Tetramethyldiamino)diphenylketoimine hydrochloride" RELATED [ChemIDplus:]
synonym: "4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride" RELATED [ChemIDplus:]
synonym: "1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride" RELATED [ChEBI:]
synonym: "Auramine Yellow" RELATED [ChemIDplus:]
synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride" RELATED [ChemIDplus:]
synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSCQDDRPFHTIRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2969
name: bacampicillin hydrochloride
def: "The hydrochloride salt of bacampicillin." []
synonym: "bacampicillin HCl" RELATED [ChemIDplus:]
synonym: "Bacampicillin hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H27N3O7S.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWVTXAGTHUECPN-ANBBSHPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:52055
name: ethidium homodimer
def: "A hydrochloride that has formula C41H48Cl4N8." []
synonym: "Phenanthridinium, 5,5'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenyl)-,dichloride,dihydrochloride" RELATED [ChEBI:]
synonym: "5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride" RELATED [ChemIDplus:]
synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium dichloride dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H48Cl4N8" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTSMOYLSFUBTMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:52115
name: DND-22 dye
def: "A hydrochloride that has formula C24H38Cl4N4." []
synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine) tetrahydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "LysoTracker Blue DND-22" RELATED [ChEBI:]
synonym: "C24H38Cl4N4" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XREPHSYKOHUZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:52167
name: hydrabamine dihydrochloride
def: "A hydrochloride that has formula C42H66Cl2N2." []
synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H66Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N2.2ClH/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*1H/t37-,38-,39-,40-,41+,42+;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBGKIVBTDNVGQM-XFRAEFFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:34993
name: talampicillin hydrochloride
def: "A hydrochloride that has formula C24H23N3O6S.HCl." []
synonym: "Talampicillin hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Talampicillin HCl" RELATED [ChemIDplus:]
synonym: "C24H23N3O6S.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C24H24ClN3O6S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAZSYTCTHYSIAO-WVFSJLEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:52712
name: bepridil hydrochloride
def: "The hydrochloride of bepridil." []
synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H35ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXBBWYGMTNAYNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:52715
name: bepridil hydrochloride monohydrate
alt_id: CHEBI:52714
alt_id: CHEBI:3062
def: "The hydrochloride monohydrate of bepridril." []
synonym: "Bepridil hydrochloride hydrate" RELATED [KEGG DRUG:]
synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vascor" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C24H34N2O.HCl.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "C24H37ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEECHQPWQHYEDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:53188
name: verapamil hydrochloride
alt_id: CHEBI:9949
def: "The hydrochloride of verapamil." []
synonym: "4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H39ClN2O4" RELATED FORMULA [ChEBI:]
synonym: "C27H38N2O4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOQPXTMNIUCOSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4696
name: donepezil hydrochloride
def: "Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." []
synonym: "(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride" RELATED [ChemIDplus:]
synonym: "1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl" RELATED [ChemIDplus:]
synonym: "1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Donepezil HCl" RELATED [ChemIDplus:]
synonym: "Donepezil hydrochloride" EXACT [ChemIDplus:]
synonym: "Donepezil hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C24H29NO3.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C24H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWAIAVWHZJNZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
relationship: has_parent_hydride CHEBI:37910
is_a: CHEBI:3992
is_a: CHEBI:36807

[Term]
id: CHEBI:53308
name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} macromolecule
def: "A macromolecule composed of repeating (S)-2-amino-3-(2-(thiophen-3-yl)ethoxy)propanoic acid hydrochloride units." []
synonym: "poly{(1S)-1-carboxy-2-[2-(3-thienyl)ethoxy]ethanaminium chloride}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:]
synonym: "POWT" RELATED [SUBMITTER:]
synonym: "(C9H12ClNO3S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222
is_a: CHEBI:36807

[Term]
id: CHEBI:60621
name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} polymer
def: "A polythiophene polymer, composed of poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride} macromolecules." []
synonym: "POWT" RELATED [ChEBI:]
synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:53305
name: poly(allylamine hydrochloride)
def: "A polymer composed of propan-1-amine hydrochloride units." []
synonym: "poly(prop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAH" RELATED [SUBMITTER:]
synonym: "2-Propen-1-amine, hydrochloride, homopolymer" RELATED [ChemIDplus:]
synonym: "Allylamine, hydrochloride, homopolymer" RELATED [ChemIDplus:]
synonym: "2-Propen-1-amine, hydrochloride (1:1), homopolymer" RELATED [ChemIDplus:]
synonym: "poly(allylaminehydrochloride)" RELATED [SUBMITTER:]
synonym: "(C3H8ClN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242
is_a: CHEBI:36807

[Term]
id: CHEBI:53342
name: poly(diallylmethylammonium chloride) macromolecule
def: "A macromolecule composed of repeating N-methyl-N-propylpropan-1-aminium chloride units." []
synonym: "poly(N-allyl-N-methylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:]
synonym: "polydiallylmethylammonium chloride" RELATED [SUBMITTER:]
synonym: "PDADMAC" RELATED [SUBMITTER:]
synonym: "(C7H16ClN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:60612
name: poly(diallylmethylammonium chloride) polymer
def: "A homopolymer, composed of poly(diallylmethylammonium chloride) macromolecules." []
synonym: "polydiallylmethylammonium chloride" RELATED [ChEBI:]
synonym: "PDADMAC" RELATED [ChEBI:]
synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53367
name: 1-benzyl-2-chloromethylimidazole hydrochloride
def: "The hydrochloride salt of 1-benzyl-2-chloromethylimidazole." []
synonym: "chlormethylimidazoline HCl" RELATED [ChEBI:]
synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "C11H11ClN2.HCl" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOOCHXMDSFPOGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53509
name: erlotinib hydrochloride
def: "A quinazoline hydrochloride compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." []
synonym: "Erlotinib HCl" RELATED [ChemIDplus:]
synonym: "4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride" RELATED [ChemIDplus:]
synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H24ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTTBEUCJPZQMDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53452
name: N-(1-naphthyl)ethylenediamine dihydrochloride
def: "An ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent." []
synonym: "N-(1-Napthyl)ethylene diamine HCl" RELATED [ChemIDplus:]
synonym: "N-(1-naphthyl)ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Marshall's reagent" RELATED [SUBMITTER:]
synonym: "N-(1-Napthyl)ethylene diamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "N-(1-Naphthyl)ethylenediamine.2HCl" RELATED [SUBMITTER:]
synonym: "C12H16Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZNYWPRCVDMOJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53553
name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
def: "A hydrochloride salt having 2-(chloromethyl)-4,5-dihydro-1H-imidazole as the basic component." []
synonym: "2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlormethylimidazoline hydrochloride" RELATED [ChemIDplus:]
synonym: "C4H8Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].ClCC1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHCCHMFFNHOXEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53558
name: D-lysine hydrochloride
def: "The hydrochloride salt of D-lysine." []
synonym: "D-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-2,6-diaminohexanoic acid monohydrochloride" RELATED [ChEBI:]
synonym: "D-2,6-diaminohexanoic acid hydrochloride" RELATED [ChEBI:]
synonym: "D-lysine HCl" RELATED [ChEBI:]
synonym: "D-Lys hydrochloride" RELATED [ChEBI:]
synonym: "D-Lysine monohydrochloride" RELATED [ChemIDplus:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVHLGVCQOALMSV-NUBCRITNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31647
name: gemcitabine hydrochloride
def: "A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. Gemcitabine hydrochloride is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." []
synonym: "2',2'-Difluorodeoxycytidine monohydrochloride" RELATED [ChemIDplus:]
synonym: "2'-deoxy-2',2'-difluorocytidine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-2',2'-difluorocytidine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Gemcitabine HCl" RELATED [ChemIDplus:]
synonym: "C9H12ClF2N3O4" RELATED FORMULA [ChEBI:]
synonym: "C9H11F2N3O4.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKKDEIYWILRZIA-OSZBKLCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:36807

[Term]
id: CHEBI:53615
name: Bismark Brown Y
def: "The dihydrochloride of 4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine), a diazo dye used in histology for staining tissues." []
synonym: "C.I. Basic Brown 1, dihydrochloride" RELATED [ChemIDplus:]
synonym: "4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine) dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26Cl2N8" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].Cc1cc(\\N=N\\c2ccc(C)c(c2)\\N=N\\c2cc(C)c(N)cc2N)c(N)cc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H/b28-26+,29-27+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLKAMFOFXYCYDK-CYXDXXRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:48960

[Term]
id: CHEBI:53626
name: ethylenediamine dihydrochloride
def: "The dihydrochloride of ethylenediamine." []
synonym: "Ethylenediammonium chloride" RELATED [ChemIDplus:]
synonym: "Ethylenediammonium dichloride" RELATED [ChemIDplus:]
synonym: "ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylenediamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "1,2-Diaminoethane dihydrochloride" RELATED [ChemIDplus:]
synonym: "C2H10Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].NCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHHBFEVZJLBKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53633
name: L-lysine hydrochloride
def: "The hydrochloride salt of L-lysine" []
synonym: "L-alpha,epsilondiaminocaproic acid monohydrochloride" RELATED [ChEBI:]
synonym: "(S)-2,6-Diaminohexanoic acid monohydrochloride" RELATED [ChEBI:]
synonym: "L-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVHLGVCQOALMSV-JEDNCBNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53783
name: alosetron hydrochloride
def: "The hydrochloride salt of alosetron." []
synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "alosetron" RELATED INN [ChEBI:]
synonym: "Alosetron HCl" RELATED [DrugBank:]
synonym: "C17H18N4O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H19ClN4O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNYQZOVOVDSGJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:53786
name: alverine hydrochloride
def: "The hydrochloride salt of alverine." []
synonym: "alverina" RELATED INN [DrugBank:]
synonym: "alverine" RELATED INN [ChEBI:]
synonym: "Ethylbis(3-phenylpropyl)ammonium chloride" RELATED [ChEBI:]
synonym: "alverinum" RELATED INN [DrugBank:]
synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27N.HCl" RELATED FORMULA [ChEBI:]
synonym: "C20H28ClN" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N.ClH/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,2,9-10,15-18H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKRKHXXSBDSIKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:55340
name: morphine hydrochloride
def: "The hydrochloride salt of morphine." []
synonym: "morphine-HCl" RELATED [ChEBI:]
synonym: "Morphine HCl" RELATED [ChemIDplus:]
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morphine chlorhydrate" RELATED [ChemIDplus:]
synonym: "Morphine chloride" RELATED [ChemIDplus:]
synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:]
synonym: "Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCKKIKBIPZJUET-VYKNHSEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:55348
name: morphine hydrochloride trihydrate
def: "The trihydrate of morphine hydrochloride." []
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride trihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19NO3.3H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H26ClNO6" RELATED FORMULA [ChEBI:]
synonym: "Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XELXKCKNPPSFNN-BJWPBXOKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:55345
name: anagrelide hydrochloride
def: "The hydrochloride salt of anagrelide." []
synonym: "anagrelidum" RELATED INN [ChEBI:]
synonym: "6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "Anagrelide HCL" RELATED [DrugBank:]
synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "anagrelide" RELATED INN [ChEBI:]
synonym: "Anagrelid hydrochlorid" RELATED [ChemIDplus:]
synonym: "anagrelida" RELATED INN [ChEBI:]
synonym: "C10H9Cl2N3O.HCl" RELATED FORMULA [ChEBI:]
synonym: "C10H8Cl3N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVWRQCIPWUCNMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2789
name: apraclonidine hydrochloride
def: "The hydrochloride salt of apraclonidine." []
synonym: "Apraclonidine HCl" RELATED [ChemIDplus:]
synonym: "apraclonidinum" RELATED INN [DrugBank:]
synonym: "apraclonidine" RELATED INN [ChEBI:]
synonym: "2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride" RELATED [ChemIDplus:]
synonym: "2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride" RELATED [ChemIDplus:]
synonym: "p-Aminoclonidine Hydrochloride" RELATED [DrugBank:]
synonym: "apraclonidina" RELATED INN [DrugBank:]
synonym: "2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride" RELATED [ChemIDplus:]
synonym: "3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride" RELATED [ChemIDplus:]
synonym: "2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride" RELATED [ChemIDplus:]
synonym: "C9H11Cl3N4" RELATED FORMULA [ChEBI:]
synonym: "C9H10Cl2N4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTQYGBJVDRBCHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:331697
name: atomoxetine hydrochloride
def: "The hydrochloride salt of atomoxetine." []
synonym: "atomoxetine" RELATED INN [ChEBI:]
synonym: "Atomoxetine HCl" RELATED [ChemIDplus:]
synonym: "tomoxetine" RELATED INN [DrugBank:]
synonym: "(R)-(-)-Tomoxetine hydrochloride" RELATED [ChemIDplus:]
synonym: "(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Tomoxetine hydrochloride" RELATED [ChemIDplus:]
synonym: "Tomoxetine hydrochloride" RELATED [KEGG DRUG:]
synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUCXVPAZUDVVBT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:2951
name: azelastine hydrochloride
def: "The hydrochloride salt of azelastine." []
synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride" RELATED [ChemIDplus:]
synonym: "azelastinum" RELATED INN [DrugBank:]
synonym: "azelastina" RELATED INN [DrugBank:]
synonym: "Azelastine HCl" RELATED [ChemIDplus:]
synonym: "azelastine" RELATED INN [ChEBI:]
synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H24ClN3O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C22H25Cl2N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEJAJYAHJQIWNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:55368
name: mechlorethamine hydrochloride
def: "The hydrochloride salt of mechlorethamine." []
synonym: "1,5-Dichloro-3-methyl-3-azapentane hydrochloride" RELATED [ChemIDplus:]
synonym: "Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Chloramin" RELATED [ChemIDplus:]
synonym: "N-Methyl-bis-beta-chlorethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Di(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Mechlorethamine chloridrate" RELATED [ChemIDplus:]
synonym: "Mustine hydrochloride" RELATED [ChemIDplus:]
synonym: "Stickstofflost" RELATED [ChemIDplus:]
synonym: "Methyldi(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-Methyl-2,2'-dichlorodiethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Mustin hydrochloride" RELATED [ChemIDplus:]
synonym: "N-Methyl-di-2-chloroethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-Mustard" RELATED [ChemIDplus:]
synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorethamine" RELATED [ChemIDplus:]
synonym: "Methyldi(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:]
synonym: "beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Chlormethine hydrochloride" RELATED [ChemIDplus:]
synonym: "Dichloromethyldiethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:]
synonym: "Nitrogranulogen hydrochloride" RELATED [ChemIDplus:]
synonym: "Mechlorethamine HCl" RELATED [ChemIDplus:]
synonym: "Stickstofflost-ebewe" RELATED [ChemIDplus:]
synonym: "N,N-Bis(2-chloraethyl)methylamin-hydrochlorid" RELATED [ChemIDplus:]
synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" RELATED [ChemIDplus:]
synonym: "N,N-Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Nitrogen mustard hydrochloride" RELATED [ChemIDplus:]
synonym: "2,2'-Dichloro-N-methyldiethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Methyl-bis(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:]
synonym: "Chlormethinum" RELATED [ChemIDplus:]
synonym: "HN2 hydrochloride" RELATED [ChemIDplus:]
synonym: "C5H12Cl3N" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZIQJVCYUQZDIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31370
name: cefmenoxime hydrochloride
def: "The hemihydrochloride salt of cefmenoxime." []
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefmenoxime HCl" RELATED [ChemIDplus:]
synonym: "CMX" RELATED [KEGG DRUG:]
synonym: "Cefmenoxime hemihydrochloride" RELATED [ChemIDplus:]
synonym: "C32H35ClN18O10S6" RELATED FORMULA [ChEBI:]
synonym: "2C16H17N9O5S3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPTNDTIREFCQLK-UNVJPQNDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:55524
name: monoethylglycinexylidide hydrochloride
def: "The hydrochloride salt of monoethylglycinexylidide." []
synonym: "MEGX hydrochloride" RELATED [ChEBI:]
synonym: "MEGX" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPXFVVHMUVBVGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:55539
name: glycinexylidide hydrochloride
def: "The hydrochloride salt of glycinexylidide." []
synonym: "GX-HCl" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycinexylidide HCl" RELATED [ChEBI:]
synonym: "C10H15ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPVGPNNVMZBKIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6760
name: mepivacaine hydrochloride
def: "The hydrochloride salt of mepivacaine. It is used as a local anaesthetic." []
synonym: "1-methyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChemIDplus:]
synonym: "1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:]
synonym: "(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride" RELATED [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:]
synonym: "mepivacaine HCl" RELATED [ChemIDplus:]
synonym: "C15H23ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RETIMRUQNCDCQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592
is_a: CHEBI:36807

[Term]
id: CHEBI:59167
name: bambuterol hydrochloride
def: "The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." []
synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bambuterol HCl" RELATED [ChemIDplus:]
synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:23003
is_a: CHEBI:25990

[Term]
id: CHEBI:59182
name: (R)-bambuterol hydrochloride
def: "The hydrochloride salt of (R)-bambuterol." []
synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:]
synonym: "(R)-bambuterol HCl" RELATED [ChEBI:]
synonym: "(R)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:]
synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-RSAXXLAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59167

[Term]
id: CHEBI:59183
name: (S)-bambuterol hydrochloride
def: "The hydrochloride salt of (S)-bambuterol." []
synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:]
synonym: "(S)-bambuterol HCl" RELATED [ChEBI:]
synonym: "(S)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:]
synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59167

[Term]
id: CHEBI:59169
name: benzphetamine hydrochloride
def: "The hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity." []
synonym: "(2S)-N-benzyl-1-phenylpropan-2-aminium chloride" RELATED [IUPAC:]
synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "benzphetamine HCl" RELATED [ChemIDplus:]
synonym: "(2S)-N-benzyl-1-phenylpropan-2-amine hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANFSNXAXVLRZCG-RSAXXLAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31280
name: betazole dihydrochloride
def: "The dihydrochloride salt of betazole." []
synonym: "2-(1H-pyrazol-3-yl)ethanamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ametazole dihydrochloride" RELATED [ChemIDplus:]
synonym: "betazole hydrochloride" RELATED [KEGG DRUG:]
synonym: "2-(3-pyrazolyl)ethylamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "3-(2-aminoethyl)pyrazole dihydrochloride" RELATED [ChemIDplus:]
synonym: "2-(1H-pyrazol-5-yl)ethanamine dihydrochloride" RELATED [IUPAC:]
synonym: "3-beta-aminoethylpyrazole dihydrochloride" RELATED [ChemIDplus:]
synonym: "C5H11Cl2N3" RELATED FORMULA [ChEBI:]
synonym: "C5H9N3.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.Cl.NCCc1cc[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUXCUOWXTOKEMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:26410

[Term]
id: CHEBI:31282
name: bevantolol hydrochloride
def: "The hydrochloride salt of bevantolol." []
synonym: "(+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "bevantolol hydrochloride" EXACT [ChemIDplus:]
synonym: "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride" RELATED [ChEBI:]
synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bevantolol HCl" RELATED [ChemIDplus:]
synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59186
name: (R)-bevantolol hydrochloride
def: "The hydrochloride salt of (R)-bevantolol." []
synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "(R)-bevantolol HCl" RELATED [ChEBI:]
synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-UNTBIKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31282

[Term]
id: CHEBI:59187
name: (S)-bevantolol hydrochloride
def: "The hydrochloride salt of (S)-bevantolol." []
synonym: "(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "(S)-bevantolol HCl" RELATED [ChEBI:]
synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31282

[Term]
id: CHEBI:59171
name: biperiden hydrochloride
def: "The hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." []
synonym: "1-bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "biperiden HCl" RELATED [ChemIDplus:]
synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride" RELATED [IUPAC:]
synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride" RELATED [ChEBI:]
synonym: "C21H30ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDNLAULGBSQZMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:26151
is_a: CHEBI:26878

[Term]
id: CHEBI:59178
name: bromazine hydrochloride
def: "The hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." []
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:]
synonym: "bromazine HCl" RELATED [ChEBI:]
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromodiphenhydramine HCl" RELATED [ChemIDplus:]
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)" RELATED [IUPAC:]
synonym: "bromodiphenhydramine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChEBI:]
synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:37141

[Term]
id: CHEBI:59177
name: bromazine
def: "The 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." []
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromazine" RELATED INN [ChemIDplus:]
synonym: "bromazina" RELATED INN [ChemIDplus:]
synonym: "beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:]
synonym: "bromodiphenhydramine" RELATED [ChemIDplus:]
synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:]
synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "bromazinum" RELATED INN [ChemIDplus:]
synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:37141

[Term]
id: CHEBI:59301
name: (R)-bromazine
def: "The (R)-enantiomer of bromazine." []
synonym: "bromazine" RELATED INN [ChemIDplus:]
synonym: "bromazina" RELATED INN [ChemIDplus:]
synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:]
synonym: "(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:]
synonym: "(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:]
synonym: "(R)-bromodiphenhydramine" RELATED [ChEBI:]
synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromazinum" RELATED INN [ChemIDplus:]
synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59177

[Term]
id: CHEBI:59302
name: (S)-bromazine
def: "The (S)-enantiomer of bromazine." []
synonym: "bromazine" RELATED INN [ChemIDplus:]
synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:]
synonym: "bromazina" RELATED INN [ChemIDplus:]
synonym: "(S)-bromodiphenhydramine" RELATED [ChEBI:]
synonym: "(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:]
synonym: "(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:]
synonym: "bromazinum" RELATED INN [ChemIDplus:]
synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59177

[Term]
id: CHEBI:59304
name: (R)-bromazine hydrochloride
def: "The hydrochloride salt of (R)-bromazine." []
synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:]
synonym: "(R)-bromazine HCl" RELATED [ChEBI:]
synonym: "(R)-bromodiphenhydramine HCl" RELATED [ChEBI:]
synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:]
synonym: "(R)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59178

[Term]
id: CHEBI:59305
name: (S)-bromazine hydrochloride
def: "The hydrochloride salt of (S)-bromazine." []
synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:]
synonym: "(S)-bromodiphenhydramine HCl" RELATED [ChEBI:]
synonym: "(S)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:]
synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:]
synonym: "(S)-bromazine HCl" RELATED [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59178

[Term]
id: CHEBI:31374
name: cefotiam dihydrochloride
def: "The dihydrochloride salt of cefotiam." []
synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "7(R)-(2-(2-amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotiam hydrochloride" RELATED [KEGG DRUG:]
synonym: "C18H25Cl2N9O4S3" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWRRTAXZCKVRON-DGPOFWGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31373
name: cefotiam hexetil dihydrochloride
def: "The dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam." []
synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride" RELATED [ChEBI:]
synonym: "cefotiam hexetil hydrochloride" RELATED [KEGG DRUG:]
synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotiam hexetil HCl" RELATED [ChemIDplus:]
synonym: "C27H39Cl2N9O7S3" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFSANQNELHESQJ-LWBICVDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:643228
name: betaxolol hydrochloride
alt_id: CHEBI:3083
alt_id: CHEBI:101332
def: "The hydrochloride salt of betaxolol." []
synonym: "3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:]
synonym: "Betaxolol hydrochloride" EXACT [ChEMBL:]
synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride" RELATED [ChEBI:]
synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaxolol HCl" RELATED [ChemIDplus:]
synonym: "1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride" RELATED [ChEMBL:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59256
name: (S)-betaxolol hydrochloride
def: "The hydrochloride salt of (S)-betaxolol." []
synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "(S)-betaxolol HCl" RELATED [ChEBI:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:643228

[Term]
id: CHEBI:59255
name: (R)-betaxolol hydrochloride
def: "The hydrochloride salt of (R)-betaxolol." []
synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "(R)-betaxolol HCl" RELATED [ChEBI:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-UNTBIKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:643228

[Term]
id: CHEBI:652822
name: buprenorphine hydrochlorie
alt_id: CHEBI:3217
alt_id: CHEBI:396026
def: "The hydrochloride salt of buprenorphine." []
synonym: "buprenorphine HCl" RELATED [ChEBI:]
synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride" RELATED [ChEBI:]
synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride" RELATED [IUPAC:]
synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol hydrochloride" RELATED [ChEBI:]
synonym: "(-)-buprenorphine hydrochloride" RELATED [ChEBI:]
synonym: "Buprenorphine hydrochloride" RELATED [ChEMBL:]
synonym: "C29H42ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAIXRPCCYXNJMQ-RZIPZOSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31325
name: butenafine hydrochloride
def: "The hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections." []
synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride" RELATED [ChEBI:]
synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride" RELATED [IUPAC:]
synonym: "butenafine HCl" RELATED [ChemIDplus:]
synonym: "Butenafine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C23H28ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJBSAUIFGPSHCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:47704

[Term]
id: CHEBI:59337
name: methylamine hydrochloride
def: "The hydrochloride formed from methylamine." []
synonym: "N-Methylammonium chloride" RELATED [ChemIDplus:]
synonym: "Methanamine, hydrochloride (1:1)" RELATED [ChemIDplus:]
synonym: "Methylammonium chloride" RELATED [ChemIDplus:]
synonym: "methanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monomethylammonium chloride" RELATED [ChemIDplus:]
synonym: "Monomethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "CH6ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQMRYBIKMRVZLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:31368
name: cefepime hydrochloride
def: "A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime." []
synonym: "Cefepime hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "cefepime hydrochloride hydrate" RELATED [ChEBI:]
synonym: "cefepime dihydrochloride monohydrate" RELATED [ChEBI:]
synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "cefepime HCl" RELATED [ChemIDplus:]
synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefepime dihydrochloride" RELATED [KEGG COMPOUND:]
synonym: "C19H28Cl2N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRAJHPGSGBRUJN-OMIVUECESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505
is_a: CHEBI:23066

[Term]
id: CHEBI:3637
name: chloroprocaine hydrochloride
alt_id: CHEBI:189357
def: "The monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." []
synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride" RELATED [ChemIDplus:]
synonym: "chloroprocaine HCl" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride" RELATED [ChemIDplus:]
synonym: "[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride" RELATED [ChEMBL:]
synonym: "C13H20Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZKQYDBPUCZLRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:32120
name: sapropterin dihydrochloride
def: "The dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency." []
synonym: "sapropterin dihydrochloride" EXACT [KEGG DRUG:]
synonym: "(6R)-tetrahydrobiopterin hydrochloride" RELATED [ChemIDplus:]
synonym: "sapropterin 2HCl" RELATED [ChEBI:]
synonym: "(6R)-tetrahydrobiopterin dihydrochloride" RELATED [ChEBI:]
synonym: "sapropterin hydrochloride" RELATED [KEGG DRUG:]
synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17Cl2N5O3" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKSUYBCOVNCALL-NTVURLEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31410
name: clenbuterol hydrochloride
def: "A hydrochloride that is the monohydrochloride salt of clenbuterol." []
synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "clenbuterol HCl" RELATED [ChemIDplus:]
synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol hydrochloride" RELATED [ChEBI:]
synonym: "clenbuterol clorhidrato" RELATED [ChemIDplus:]
synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol hydrochloride" RELATED [ChemIDplus:]
synonym: "(+-)-clenbuterol hydrochloride" RELATED [ChEBI:]
synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol monohydrochloride" RELATED [ChEBI:]
synonym: "clenbuterol monohydrochloride" RELATED [ChEBI:]
synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol monohydrochloride" RELATED [ChEBI:]
synonym: "(+-)-clenbuterol monohydrochloride" RELATED [ChEBI:]
synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPXKTCUYRHXSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59570
name: (S)-clenbuterol hydrochloride
def: "The monohydrochloride salt of (S)-clenbuterol." []
synonym: "(S)-(+)-clenbuterol hydrochloride" RELATED [ChEBI:]
synonym: "(+)-clenbuterol hydrochloride" RELATED [ChEBI:]
synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPXKTCUYRHXSBK-HNCPQSOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31410

[Term]
id: CHEBI:59569
name: (R)-clenbuterol hydrochloride
def: "The monohydrochoride salt of (R)-clenbuterol." []
synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-clenbuterol hydrochloride" RELATED [ChEBI:]
synonym: "(-)-clenbuterol hydrochloride" RELATED [ChEBI:]
synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPXKTCUYRHXSBK-PPHPATTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31410

[Term]
id: CHEBI:59599
name: colesevelam hydrochloride
def: "The hydrochloride of colesevelam. It is used as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." []
synonym: "colesevelam HCl" RELATED [ChemIDplus:]
is_a: CHEBI:36807
is_a: CHEBI:53242

[Term]
id: CHEBI:59602
name: colestipol hydrochloride
def: "The hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption." []
synonym: "colestipol HCl" RELATED [ChemIDplus:]
synonym: "copolymer of diethylenetriamine and 1-chloro-2,3-epoxypropane, hydrochloride" RELATED [ChemIDplus:]
synonym: "InChI=1S/C4H13N3.C3H5ClO.ClH/c5-1-3-7-4-2-6;4-1-3-2-5-3;/h7H,1-6H2;3H,1-2H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJBNDADUQQUPLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59649
name: amorolfine hydrochloride
def: "The hydrochloride salt of amorolfine." []
synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:]
synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZKWIPVTHGWDCF-KUZYQSSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31430
name: conivaptan hydrochloride
def: "The hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." []
synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride" RELATED [ChemIDplus:]
synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "conivaptan HCl" RELATED [ChemIDplus:]
synonym: "C32H27ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTYHAFSDANBVMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:3997
name: cyclobenzaprine hydrochloride
def: "The hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." []
synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclobenzaprine HCl" RELATED [ChemIDplus:]
synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "C20H22ClN" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXEAYBOGHINOKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642

[Term]
id: CHEBI:4025
name: cyclopentolate hydrochloride
def: "The hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." []
synonym: "cyclopentolate HCl" RELATED [ChemIDplus:]
synonym: "(+-)-cyclopentolate HCl" RELATED [ChEBI:]
synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59690
name: (R)-cyclopentolate hydrochloride
def: "The hydrochloride salt of (R)-cyclopentolate." []
synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-cyclopentolate HCl" RELATED [ChEBI:]
synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKZVMUBMXGOLL-RSAXXLAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4025
is_a: CHEBI:36807

[Term]
id: CHEBI:59691
name: (S)-cyclopentolate hydrochloride
def: "The hydrochloride salt of (S)-cyclopentolate." []
synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-cyclopentolate HCl" RELATED [ChEBI:]
synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKZVMUBMXGOLL-XFULWGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4025
is_a: CHEBI:36807

[Term]
id: CHEBI:59693
name: cycrimine hydrochloride
def: "The hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease." []
synonym: "(+-)-cycrimine hydrochloride" RELATED [ChEBI:]
synonym: "cycrimine HCl" RELATED [ChemIDplus:]
synonym: "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChemIDplus:]
synonym: "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-cycrimine HCl" RELATED [ChemIDplus:]
synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBCWFMFZMRFRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59709
name: (R)-cycrimine hydrochloride
def: "The hydrochloride salt of (R)-cycrimine." []
synonym: "(R)-cycrimine HCl" RELATED [ChEBI:]
synonym: "(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:]
synonym: "(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBCWFMFZMRFRLT-FYZYNONXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:59693

[Term]
id: CHEBI:59710
name: (S)-cycrimine hydrochloride
def: "The hydrochloride salt of (S)-cycrimine." []
synonym: "(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:]
synonym: "(S)-cycrimine HCl" RELATED [ChEBI:]
synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBCWFMFZMRFRLT-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:59693

[Term]
id: CHEBI:59695
name: cyproheptadine hydrochloride (anhydrous)
def: "The hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate." []
synonym: "cyproheptadine hydrochloride" RELATED [ChEBI:]
synonym: "cyproheptadine HCl" RELATED [ChEBI:]
synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "anhydraous cyproheptadine hydrochloride" RELATED [ChEBI:]
synonym: "cyproheptadine hydrochloride (anh.)" RELATED [ChEBI:]
synonym: "C21H22ClN" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPMVNZLARAEGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:650917
name: cyproheptadine hydrochloride sesquihydrate
alt_id: CHEBI:188266
def: "The sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." []
synonym: "Cyproheptadine hydrochloride" RELATED [ChEMBL:]
synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride sesquihydrate" RELATED [ChemIDplus:]
synonym: "CYPROHEPTADINE HYDROCHLORIDE" RELATED [ChEMBL:]
synonym: "C42H50Cl2N2O3" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEAUHIZSRUAMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59725
name: demeclocycline hydrochloride
def: "The hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective." []
synonym: "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide hydrochloride" RELATED [ChEBI:]
synonym: "demeclocycline HCl" RELATED [ChemIDplus:]
synonym: "7-chloro-6-demethyltetracycline hydrochloride" RELATED [ChemIDplus:]
synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-demethyl-7-chlorotetracycline hydrochloride" RELATED [ChemIDplus:]
synonym: "demeclocycline hydrochloride" RELATED INN [ChemIDplus:]
synonym: "C21H22Cl2N2O8" RELATED FORMULA [ChEBI:]
synonym: "Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVSJQNRGSCOSNJ-KBHRXELFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59729
name: fenfluramine hydrochloride
def: "The hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension." []
synonym: "N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:]
synonym: "(+-)-fenfluramine HCl" RELATED [ChEBI:]
synonym: "NN-ethyl-alpha-methyl-3-trifluoromethylphenethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "fenfluramine HCl" RELATED [ChemIDplus:]
synonym: "(+-)-fenfluramine hydrochloride" RELATED [ChEBI:]
synonym: "1-(3-trifluoromethylphenyl)-2-ethylaminopropane hydrochloride" RELATED [ChemIDplus:]
synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXKXJHAOUFHNAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:59730
name: (S)-fenfluramine hydrochloride
def: "The hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects." []
synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dexfenfluramine hydrochloride" RELATED INN [ChemIDplus:]
synonym: "dexfenfluramine HCl" RELATED [ChemIDplus:]
synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:]
synonym: "(+)-fenfluramine hydrochloride" RELATED [ChemIDplus:]
synonym: "dexfenfluramine HCl" RELATED [ChEBI:]
synonym: "(+)-(S)-N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "dextrofenfluramine hydrochloride" RELATED [ChEBI:]
synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXKXJHAOUFHNAS-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59729

[Term]
id: CHEBI:59735
name: cinchocaine hydrochloride
def: "The monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions." []
synonym: "2-{[(2-butoxyquinolin-4-yl)carbonyl]amino}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:]
synonym: "dibucaine hydrochloride" RELATED [ChemIDplus:]
synonym: "dibucaine HCl" RELATED [ChemIDplus:]
synonym: "cinchocaine HCl" RELATED [ChEBI:]
synonym: "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride" RELATED [IUPAC:]
synonym: "C20H30ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVHBBMHQKZBJEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4515
name: dicyclomine hydrochloride
def: "The hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome." []
synonym: "dicyclomine HCl" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate hydrochloride" RELATED [IUPAC:]
synonym: "2-diethylaminoethyl bicyclohexyl-1-carboxylate hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)ethyl (bicyclohexyl)-1-carboxylate hydrochloride" RELATED [ChemIDplus:]
synonym: "beta-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride" RELATED [ChemIDplus:]
synonym: "2-{[1,1'-bi(cyclohexyl)-1-ylcarbonyl]oxy}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicycloverin hydrochloride" RELATED [ChemIDplus:]
synonym: "(bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride" RELATED [ChemIDplus:]
synonym: "dicycloverin HCl" RELATED [ChemIDplus:]
synonym: "C19H36ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBNMFJOJGDCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:643703
name: diethylpropion hydrochloride
alt_id: CHEBI:130909
def: "The hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity." []
synonym: "2-(diethylamino)-1-phenylpropan-1-one hydrochloride" RELATED [IUPAC:]
synonym: "diethylpropion HCl" RELATED [ChemIDplus:]
synonym: "amfepramone hydrochloride" RELATED [ChemIDplus:]
synonym: "alpha-benzoyltriethylammonium chloride" RELATED [ChemIDplus:]
synonym: "Diethylpropion hydrochloride" EXACT [ChEMBL:]
synonym: "amfepramone HCl" RELATED [ChEBI:]
synonym: "alpha-benzoyltriethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "tenuate" RELATED [NIST Chemistry WebBook:]
synonym: "amphepramonum hydrochloride" RELATED [ChemIDplus:]
synonym: "N,N-diethyl-1-oxo-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(diethylamino)propiophenone hydrochloride" RELATED [ChemIDplus:]
synonym: "DIETHYLPROPION HYDROCHLORIDE" EXACT [ChEMBL:]
synonym: "C13H20ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICFXZZFWRWNZMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:645509
name: diltiazem hydrochloride
alt_id: CHEBI:210872
alt_id: CHEBI:4603
def: "The hydrochloride salt of diltiazem. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension." []
synonym: "Diltiazem hydrochloride" EXACT [ChEMBL:]
synonym: "(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride" RELATED [ChemIDplus:]
synonym: "diltiazem HCl" RELATED [ChemIDplus:]
synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride" RELATED [IUPAC:]
synonym: "2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride" RELATED [ChemIDplus:]
synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride" RELATED [ChEMBL:]
synonym: "C22H27ClN2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDRXZJPWHTXQRI-BHDTVMLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4637
name: diphenhydramine hydrochloride
def: "The hydrochloride salt of diphenhydramine." []
synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride" RELATED [ChemIDplus:]
synonym: "diphenhydramine HCl" RELATED [ChemIDplus:]
synonym: "beta-dimethylaminoethyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(benzhydryloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(diphenylmethoxy)-N,N-dimethylethanamine hydrochloride" RELATED [IUPAC:]
synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHPORCSPXIHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:59784
name: diphenoxylate hydrochloride
def: "The hydrochloride salt of diphenoxylate." []
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid ethyl ester hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-(ethoxycarbonyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride" RELATED [IUPAC:]
synonym: "diphenoxylate HCl" RELATED [ChemIDplus:]
synonym: "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile hydrochloride" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate monohydrochloride" RELATED [ChemIDplus:]
synonym: "C30H33ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHTAFWKOISOCBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31508
name: diphenylpyraline hydrochloride
alt_id: CHEBI:547448
def: "The hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders." []
synonym: "4-(diphenylmethoxy)-1-methylpiperidine hydrochloride" RELATED [IUPAC:]
synonym: "diphenylpyraline HCl" RELATED [ChemIDplus:]
synonym: "1-methylpiperidyl-4-benzhydrylether hydrochloride" RELATED [ChemIDplus:]
synonym: "4-(diphenylmethoxy)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-piperidyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:]
synonym: "C19H24ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPRLDRXGWKXRMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59790
name: difenoxin hydrochloride
def: "The hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate." []
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride" RELATED [IUPAC:]
synonym: "difenoxin HCl" RELATED [ChemIDplus:]
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid hydrochloride" RELATED [ChEBI:]
synonym: "diphenoxylic acid hydrochloride" RELATED [ChemIDplus:]
synonym: "4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H29ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMIZTXDGZPTKIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4647
name: dipivefrin hydrochloride
def: "The hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension." []
synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate) hydrochloride" RELATED [IUPAC:]
synonym: "dipivefrin HCl" RELATED [ChemIDplus:]
synonym: "dipivefrine HCl" RELATED [ChEBI:]
synonym: "2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol hydrochloride" RELATED [ChEBI:]
synonym: "dipivefrine hydrochloride" RELATED [ChemIDplus:]
synonym: "C19H30ClNO5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKFAUCPBMAGVRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4671
name: dobutamine hydrochloride
def: "The hydrochloride salt of dobutamine.  A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure." []
synonym: "N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)butan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dobutamine HCl" RELATED [ChemIDplus:]
synonym: "DL-dobutamine hydrochloride" RELATED [ChemIDplus:]
synonym: "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride" RELATED [IUPAC:]
synonym: "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride" RELATED [ChemIDplus:]
synonym: "C18H24ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQKADKWNRWCIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4703
name: dorzolamide hydrochloride
def: "The hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension." []
synonym: "(SS,6S)-N-ethyl-6-methyl-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-aminium 7,7-dioxide chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dorzolamide HCl" RELATED [ChemIDplus:]
synonym: "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [ChEBI:]
synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [IUPAC:]
synonym: "(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4HH-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide monohydrochloride" RELATED [ChemIDplus:]
synonym: "C10H17ClN2O4S3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSRUSFPMRGDLAG-QMGYSKNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:46850

[Term]
id: CHEBI:59837
name: doxapram hydrochloride (anhydrous)
def: "The hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." []
synonym: "(+-)-doxapram hydrochloride (anhydrous)" RELATED [ChEBI:]
synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride" RELATED [ChEBI:]
synonym: "doxapram HCl" RELATED [ChemIDplus:]
synonym: "doxapram hydrochloride" RELATED [ChemIDplus:]
synonym: "(+-)-doxapram HCl" RELATED [ChEBI:]
synonym: "3,3-diphenyl-1-ethyl-4-(2-morpholinoethyl)-2-pyrrolidinone hydrochloride" RELATED [ChemIDplus:]
synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H31ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBGXILHMHYLZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31520
name: doxapram hydrochloride monohydrate
def: "The monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." []
synonym: "Doxapram hydrochloride" RELATED [KEGG COMPOUND:]
synonym: "(+-)-doxapram hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "(+-+-)-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "doxapram hydrochloride hydrate" RELATED [ChemIDplus:]
synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate" RELATED [ChEBI:]
synonym: "Doxapram hydrochloride monohydrate" EXACT [KEGG COMPOUND:]
synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride--water (1/1)" RELATED [ChEBI:]
synonym: "C24H33ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOMBFZRWMLIDPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:4725
name: dyclonine hydrochloride
def: "The hydrochloride salt of dyclonine." []
synonym: "1-[3-(4-butoxyphenyl)-3-oxopropyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-n-butoxy-beta-(1-piperidyl)propiophenone hydrochloride" RELATED [ChemIDplus:]
synonym: "4'-butoxy-3-piperidinopropiophenone hydrochloride" RELATED [ChemIDplus:]
synonym: "dyclonine HCl" RELATED [ChemIDplus:]
synonym: "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride" RELATED [IUPAC:]
synonym: "C18H28ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNZADIMHVBBPOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59862
name: myrophine hydrochloride
def: "The hydrochloride salt of myrophine." []
synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H52ClNO4" RELATED FORMULA [ChEBI:]
synonym: "Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H51NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2;/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3;1H/t30-,31+,33-,37-,38-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIJOFEMANOKQAR-VRVMWUCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59880
name: encainide hydrochloride
def: "The hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market." []
synonym: "4-methoxy-2'-(2-(1-methyl-2-piperidyl)ethyl)benzanilide hydrochloride" RELATED [ChemIDplus:]
synonym: "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide hydrochloride" RELATED [IUPAC:]
synonym: "2-(2-{2-[(4-methoxybenzoyl)amino]phenyl}ethyl)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "encainide HCl" RELATED [ChemIDplus:]
synonym: "(+-)-2'-(2-(1-methyl-2-piperidyl)ethyl)-p-anisanilide monohydrochloride" RELATED [ChemIDplus:]
synonym: "C22H29ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJIIZIWOLTYOBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:310388
name: ciprofloxacin hydrochloride (anhydrous)
alt_id: CHEBI:34641
alt_id: CHEBI:271495
def: "The anhydrous form of the monohydrochloride salt of ciprofloxacin." []
synonym: "ciprofloxacin HCl" RELATED [ChEBI:]
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride" RELATED [ChEBI:]
synonym: "4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-piperazin-1-ium; chloride" RELATED [ChEMBL:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciprofloxacin hydrochloride (anh.)" RELATED [ChEBI:]
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid HCl" RELATED [ChemIDplus:]
synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid; hydrochloride" RELATED [ChEMBL:]
synonym: "CIPROFLOXACIN HYDROCHLORIDE" RELATED [ChEMBL:]
synonym: "C17H19ClFN3O3" RELATED FORMULA [ChEBI:]
synonym: "Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIOIOSKKIYDRIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:59936
name: ciprofloxacin hydrochloride hydrate
def: "The monohydrate form of ciprofloxacin monohydrochloride." []
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride hydrate" RELATED [ChEBI:]
synonym: "ciprofloxacin hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "ciprofloxacin hydrochloride" RELATED [ChemIDplus:]
synonym: "ciprofloxacin monohydrochloride monohydrate" RELATED [ChEBI:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "C17H21ClFN3O4" RELATED FORMULA [ChEBI:]
synonym: "O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARPUHYJMCVWYCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59938
name: ciprofloxacin dihydrochloride
def: "The dihydrochloride salt of ciprofloxacin." []
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid dihydrochloride" RELATED [ChEBI:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20Cl2FN3O3" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18FN3O3.2ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWRKLYZVCZMDTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:613010
name: cocaine hydrochloride
def: "The hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse." []
synonym: "Cocain-chlorhydrat" RELATED [ChemIDplus:]
synonym: "Cocaine HCl" RELATED [ChemIDplus:]
synonym: "l-Cocaine hydrochloride" RELATED [ChemIDplus:]
synonym: "Cocaine chloride" RELATED [ChemIDplus:]
synonym: "Cocaine muriate" RELATED [ChemIDplus:]
synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO4.HCl" RELATED FORMULA [ChEBI:]
synonym: "C17H22ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIQVDUKEQYOJNR-VZXSFKIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4857
name: esmolol hydrochloride
def: "The hydrochloride salt of esmolol.  A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery." []
synonym: "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChEBI:]
synonym: "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChemIDplus:]
synonym: "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate hydrochloride" RELATED [IUPAC:]
synonym: "(+-)-esmolol hydrochloride" RELATED [ChEBI:]
synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCl" RELATED [ChemIDplus:]
synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride" RELATED [ChEBI:]
synonym: "2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]-N-(propan-2-yl)propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "esmolol HCl" RELATED [ChemIDplus:]
synonym: "C16H26ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEKNCWBANDDJJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:4878
name: ethambutol dihydrochloride
def: "The dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone." []
synonym: "(+)-2,2'-(ethylenediimino)-di-1-butanol dihydrochloride" RELATED [ChemIDplus:]
synonym: "ethambutol hydrochloride" RELATED [ChemIDplus:]
synonym: "N,N'-bis[(2S)-1-hydroxybutan-2-yl]ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethambutol HCl" RELATED [ChemIDplus:]
synonym: "(2S,2'E)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride" RELATED [IUPAC:]
synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol dihydrochloride" RELATED [ChEBI:]
synonym: "(+)-ethambutol dihydrochloride" RELATED [ChEBI:]
synonym: "(+)-(S,S)-ethambutol dihydrochloride" RELATED [ChEBI:]
synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride" RELATED [ChEBI:]
synonym: "C10H26Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUAHHJJRFHRVPV-BZDVOYDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31568
name: profenamine hydrochloride
def: "The monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease." []
synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine monohydrochloride" RELATED [ChemIDplus:]
synonym: "ethopropazine hydrochloride" RELATED [ChemIDplus:]
synonym: "profenamine HCl" RELATED [ChEBI:]
synonym: "ethopropazine HCl" RELATED [ChemIDplus:]
synonym: "profenamine monohydrochloride" RELATED [ChemIDplus:]
synonym: "ethopropazine monohydrochloride" RELATED [ChEBI:]
synonym: "10-(2-(diethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine hydrochloride" RELATED [ChEBI:]
synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25ClN2S" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXPCQISYVPFYRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31672
name: hydralazine hydrochloride
def: "The hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent." []
synonym: "1-Hydrazinophthalazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "1(2H)-Phthalazinone hydrazone hydrochloride" RELATED [ChemIDplus:]
synonym: "Hydralazine chloride" RELATED [ChemIDplus:]
synonym: "Hydralazine HCl" RELATED [ChemIDplus:]
synonym: "1-Hydrazinophthalazine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-hydrazinophthalazine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydralazine monohydrochloride" RELATED [ChemIDplus:]
synonym: "Phthalazinone hydrazone monohydrochloride" RELATED [ChemIDplus:]
synonym: "C8H9ClN4" RELATED FORMULA [ChEBI:]
synonym: "C8H8N4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.NNc1nncc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUXNZUWOTSUBMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:5089
name: flavoxate hydrochloride
def: "The hydrochloride salt of flavoxate." []
synonym: "flavoxate HCl" RELATED [ChemIDplus:]
synonym: "Urispas" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride" RELATED [IUPAC:]
synonym: "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26ClNO4" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOEVKNFZUQEERE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:60641
name: methyl 5-aminolevulinate hydrochloride
def: "The hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." []
synonym: "methyl 5-aminolevulinate HCl" RELATED [ChEBI:]
synonym: "methyl 5-amino-4-oxovalerate hydrochloride" RELATED [ChemIDplus:]
synonym: "methyl 5-amino-4-oxopentanoate hydrochloride" RELATED [IUPAC:]
synonym: "methyl aminolevulinate hydrochloride" RELATED [ChemIDplus:]
synonym: "methyl 5-amino-4-oxovalerate HCl" RELATED [ChEBI:]
synonym: "methyl delta-aminolevulinate hydrochloride" RELATED [ChEBI:]
synonym: "methyl delta-aminolevulinate HCl" RELATED [ChEBI:]
synonym: "5-methoxy-2,5-dioxopentan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl aminolevulinate HCl" RELATED [ChemIDplus:]
synonym: "C6H12ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COC(=O)CCC(=O)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJYSYPVQHFNBML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6518
name: lomefloxacin hydrochloride
def: "The hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media." []
synonym: "lomefloxacin HCl" RELATED [ChemIDplus:]
synonym: "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride" RELATED [ChemIDplus:]
synonym: "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20ClF2N3O3" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXEBLAPZMOQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:652992
name: doxycycline HCl
alt_id: CHEBI:435234
def: "The hydrochloride salt of doxycycline." []
synonym: "alpha-6-deoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:]
synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride" RELATED [IUPAC:]
synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-desoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:]
synonym: "Doxycycline HCl" EXACT [ChEMBL:]
synonym: "C22H25ClN2O8" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUYHIJHUVHIMIR-CVHRZJFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:34730
name: doxycycline hyclate
def: "The hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." []
synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride--ethanol--water (2/1/1)" RELATED [IUPAC:]
synonym: "doxycycline hydrochloride hemiethanolate hemihydrate" RELATED [KEGG DRUG:]
synonym: "6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate" RELATED [ChemIDplus:]
synonym: "C46H58Cl2N4O18" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HALQELOKLVRWRI-VDBOFHIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31322
name: bupivacaine hydrochloride (anhydrous)
def: "The hydrochloride salt of bupivacaine. The monohydrate form is commonly used as a local anaesthetic." []
synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:]
synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:]
synonym: "bupivacaine monohydrochloride" RELATED [ChEBI:]
synonym: "bupivacaine HCl" RELATED [ChemIDplus:]
synonym: "1-butyl-2-piperidylformo-2',6'-xylidide hydrochloride" RELATED [ChEBI:]
synonym: "1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride" RELATED [ChemIDplus:]
synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIEYLFHKZGLBNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850
is_a: CHEBI:36807

[Term]
id: CHEBI:60789
name: bupivacaine hydrochloride monohydrate
def: "The monohydrate form of bupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action." []
synonym: "bupivacaine monohydrochloride monohydrate" RELATED [ChEBI:]
synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sensorcaine" RELATED BRAND_NAME [ChEBI:]
synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-butyl-2',6'-pipecoloxylidide monohydrochloride monohydrate" RELATED [ChEBI:]
synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate" RELATED [ChEBI:]
synonym: "bupivacaine hydrochloride hydrate" RELATED [ChEBI:]
synonym: "Marcaine" RELATED BRAND_NAME [ChEBI:]
synonym: "C18H31ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUCIWBPMHXGLFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31772
name: levobupivacaine hydrochloride
def: "The monohydrochloride salt of levobupivacaine." []
synonym: "Chirocaine" RELATED BRAND_NAME [ChEBI:]
synonym: "(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChEBI:]
synonym: "levobupivacaine monohydrochloride" RELATED [ChEBI:]
synonym: "(-)-bupivacaine hydrochloride" RELATED [ChEBI:]
synonym: "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:]
synonym: "levobupivacaine HCl" RELATED [ChemIDplus:]
synonym: "(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-butyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [COMe:]
synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIEYLFHKZGLBNX-NTISSMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31322

[Term]
id: CHEBI:32053
name: prilocaine hydrochloride
def: "The monohydrochloride salt of prilocaine." []
synonym: "propitocaine hydrochloride" RELATED [KEGG DRUG:]
synonym: "Citanest" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "alpha-propylamine-2-methyl-propionanilide hydrochloride" RELATED [ChemIDplus:]
synonym: "prilocaine HCl" RELATED [ChemIDplus:]
synonym: "Xylonest" RELATED BRAND_NAME [ChEBI:]
synonym: "N-{1-[(2-methylphenyl)amino]-1-oxopropan-2-yl}propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "propitocaine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(propylamino)-o-propionotoluidide hydrochloride" RELATED [ChemIDplus:]
synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(propylamino)-o-propionotoluidide monohydrochloride" RELATED [ChemIDplus:]
synonym: "C13H21ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJPJNTKRKALCPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:31260
name: oxybuprocaine hydrochloride
def: "The monohydrochloride salt of oxybuprocaine." []
synonym: "benoxinate HCl" RELATED [ChemIDplus:]
synonym: "2-[(4-amino-3-butoxybenzoyl)oxy]-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Conjuncain" RELATED BRAND_NAME [DrugBank:]
synonym: "Novesine" RELATED BRAND_NAME [DrugBank:]
synonym: "Novesina" RELATED BRAND_NAME [DrugBank:]
synonym: "oxybuprocaine HCl" RELATED [ChEBI:]
synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cebesine" RELATED BRAND_NAME [DrugBank:]
synonym: "benoxinate monohydrochloride" RELATED [ChEBI:]
synonym: "Lacrimin" RELATED BRAND_NAME [DrugBank:]
synonym: "Novesin" RELATED BRAND_NAME [DrugBank:]
synonym: "oxybuprocaine monohydrochloride" RELATED [ChEBI:]
synonym: "Benoxil" RELATED BRAND_NAME [DrugBank:]
synonym: "C17H29ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRGUDWLMFLCODA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:650657
name: ketamine hydrochloride
alt_id: CHEBI:6122
alt_id: CHEBI:138629
def: "The hydrochloride salt of ketamine." []
synonym: "(+-)-ketamine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:]
synonym: "(+-)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChemIDplus:]
synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ketaject" RELATED BRAND_NAME [DrugBank:]
synonym: "ketamine HCl" RELATED [ChemIDplus:]
synonym: "Ketanest" RELATED BRAND_NAME [DrugBank:]
synonym: "Ketalar" RELATED BRAND_NAME [DrugBank:]
synonym: "CL-369" RELATED [ChEMBL:]
synonym: "CN-52372-2" RELATED [ChEMBL:]
synonym: "KETAMINE HYDROCHLORIDE" EXACT [ChEMBL:]
synonym: "CI-581" RELATED [ChEMBL:]
synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCMGMSHEPQENPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:60800
name: esketamine hydrochloride
def: "The hydrochloride salt of esketamine." []
synonym: "esketamine HCl" RELATED [ChEBI:]
synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-ketamine hydrochloride" RELATED [ChEBI:]
synonym: "(1S)-1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:]
synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone HCl" RELATED [ChEBI:]
synonym: "Ketanest S" RELATED BRAND_NAME [ChEBI:]
synonym: "(S)-ketamine hydrochloride" RELATED [ChEBI:]
synonym: "(S)-ketamine HCl" RELATED [ChEBI:]
synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCMGMSHEPQENPE-ZOWNYOTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:650657

[Term]
id: CHEBI:60803
name: (S)-ropivacaine hydrochloride (anhydrous)
def: "The anhydrous form of (S)-ropivacaine hydrochloride." []
synonym: "L-N-n-propylpipecolic acid-2,6-xylidide hydrochloride" RELATED [ChEBI:]
synonym: "(S)-1-propyl-2-piperidylformo-2',6'-xylidide hydrochloride" RELATED [ChEBI:]
synonym: "L-ropivacaine HCl" RELATED [ChEBI:]
synonym: "(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ropivacaine HCl" RELATED [ChEBI:]
synonym: "(S)-(--)-1-propyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChEBI:]
synonym: "L-ropivacaine hydrochloride" RELATED [ChEBI:]
synonym: "ropivacaine monohydrochloride" RELATED [ChemIDplus:]
synonym: "(S)-ropivacaine monohydrochloride (anhydrous)" RELATED [ChEBI:]
synonym: "ropivacaine HCl" RELATED [ChemIDplus:]
synonym: "ropivacaine hydrochloride" RELATED [ChemIDplus:]
synonym: "C17H27ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDNSIBYYUOEUSV-RSAXXLAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:34954
name: (S)-ropivacaine hydrochloride hydrate
def: "The monohydrate form of (S)-ropivacaine hydrochloride." []
synonym: "Naropin" RELATED BRAND_NAME [DrugBank:]
synonym: "(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride--water(1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-1-propylpiperidine-2-carboxylic acid (2,6-dimethylphenyl)amide hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "(S)-(-)-1-propyl-2',6'-pipecoloxylidine hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "L-ropivacaine hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ropivacaine hydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "(S)-ropivacaine hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "L-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinocarboxamide hydrochloride monohydrate" RELATED [ChEBI:]
synonym: "ropivacaine hydrochloride" RELATED [ChemIDplus:]
synonym: "ropivacaine hydrochloride hydrate" RELATED [ChemIDplus:]
synonym: "C17H29ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSHFRHVKMYGBJL-CKUXDGONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:32091
name: remifentanil hydrochloride
def: "The monohydrochloride salt of remifentanil." []
synonym: "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(methoxycarbonyl)-1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ultiva" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "remifentanil HCl" RELATED [ChemIDplus:]
synonym: "C20H29ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFBMIPUMYUHANP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:60902
name: orphenadrine hydrochloride
def: "A hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride." []
synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethyl-2-(o-methyl-alpha-phenylbenzyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "2-dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride" RELATED [ChemIDplus:]
synonym: "mefenamin hydrochloride" RELATED [ChemIDplus:]
synonym: "Disipal" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H24ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQZKYYIKWZOKKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:60937
name: moricizine hydrochloride
def: "A hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride." []
synonym: "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10HH-phenothiazin-2-yl}carbamate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(3-{2-[(ethoxycarbonyl)amino]-10H-phenothiazin-10-yl}-3-oxopropyl)morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "moracizine hydrochloride" RELATED [ChEBI:]
synonym: "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochloride" RELATED [ChemIDplus:]
synonym: "moricizine HCl" RELATED [ChemIDplus:]
synonym: "Ethmozine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "moracizine HCl" RELATED [ChEBI:]
synonym: "C22H26ClN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAQAKFHSULJNAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6917
name: mexiletine hydrochloride
def: "A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride." []
synonym: "Mexitil" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "mexiletine HCl" RELATED [ChemIDplus:]
synonym: "1-methyl-2-(2,6-xylyloxy)ethylammonium chloride" RELATED [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)-2-aminopropane hydrochloride" RELATED [ChemIDplus:]
synonym: "C11H18ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC([NH3+])COc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFEIBWMZVIVJLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:6899
name: metoclopramide hydrochloride
def: "A hydrate that is the monohydrate form of metoclopramide monohydrochloride." []
synonym: "Peraprin" RELATED BRAND_NAME [DrugBank:]
synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide monohydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "Gastromax" RELATED BRAND_NAME [DrugBank:]
synonym: "Metramid" RELATED BRAND_NAME [DrugBank:]
synonym: "Maxolon" RELATED BRAND_NAME [DrugBank:]
synonym: "Apo-Metoclop" RELATED BRAND_NAME [DrugBank:]
synonym: "Plasil" RELATED BRAND_NAME [DrugBank:]
synonym: "Duraclamid" RELATED BRAND_NAME [DrugBank:]
synonym: "Clopromate" RELATED BRAND_NAME [DrugBank:]
synonym: "Reglan" RELATED BRAND_NAME [DrugBank:]
synonym: "Paspertin" RELATED BRAND_NAME [DrugBank:]
synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metocobil" RELATED BRAND_NAME [DrugBank:]
synonym: "Moriperan" RELATED BRAND_NAME [DrugBank:]
synonym: "metoclopramide hydrochloride monohydrate" RELATED [KEGG DRUG:]
synonym: "Parmid" RELATED BRAND_NAME [DrugBank:]
synonym: "Metamide" RELATED BRAND_NAME [DrugBank:]
synonym: "Emperal" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrotablinen" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrosil" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrese" RELATED BRAND_NAME [DrugBank:]
synonym: "Pramiel" RELATED BRAND_NAME [DrugBank:]
synonym: "Cerucal" RELATED BRAND_NAME [DrugBank:]
synonym: "Mygdalon" RELATED BRAND_NAME [DrugBank:]
synonym: "Meclopran" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrobid" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrotem" RELATED BRAND_NAME [DrugBank:]
synonym: "Metoclopramide HCl H2O" RELATED [ChEBI:]
synonym: "Metoclol" RELATED BRAND_NAME [DrugBank:]
synonym: "Maxeran" RELATED BRAND_NAME [DrugBank:]
synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25Cl2N3O3" RELATED FORMULA [ChEBI:]
synonym: "O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJBLQGHJOCAOJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:36807

[Term]
id: CHEBI:60906
name: metoclopramide dihydrochloride monohydrate
def: "A hydrate that is the monohydrate form of metoclopramide dihydrochloride." []
synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium dichloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Primperan" RELATED BRAND_NAME [DrugBank:]
synonym: "Emetid" RELATED BRAND_NAME [DrugBank:]
synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide dihydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide dihydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gastronerton" RELATED BRAND_NAME [DrugBank:]
synonym: "2-methoxy-4-amino-5-chloro-N-(beta-(diethylamino)ethyl)benzamide dihydrochloride monohydrate" RELATED [ChemIDplus:]
synonym: "C14H26Cl3N3O3" RELATED FORMULA [ChEBI:]
synonym: "O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRQVJPHZDYMXNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807
is_a: CHEBI:35505

[Term]
id: CHEBI:61193
name: buclizine dihydrochloride
def: "A hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride." []
synonym: "BUCLADIN-S" RELATED BRAND_NAME [ChEBI:]
synonym: "1-(p-chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "buclizine hydrochloride" RELATED [ChemIDplus:]
synonym: "1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride" RELATED [ChemIDplus:]
synonym: "buclizine 2HCl" RELATED [ChEBI:]
synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride" RELATED [IUPAC:]
synonym: "C28H35Cl3N2" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDBHDSZKNVDKNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:61208
name: anileridine dihydrochloride
def: "A hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride." []
synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine dihydrochloride" RELATED [ChemIDplus:]
synonym: "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:]
synonym: "anileridine hydrochloride" RELATED [ChemIDplus:]
synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:]
synonym: "anileridine HCl" RELATED [ChemIDplus:]
synonym: "N-beta-(p-aminophenyl)ethylnormeperidine dihydrochloride" RELATED [ChemIDplus:]
synonym: "Leritine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium dichloride" RELATED [IUPAC:]
synonym: "anileridine 2HCl" RELATED [ChEBI:]
synonym: "C22H30Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2.2ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;;/h3-11H,2,12-17,23H2,1H3;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYTHLJLPPSSDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:35340
name: methamphetamine hydrochloride
def: "A hydrochloride having methamphetamine as the base component." []
synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus:]
synonym: "d-methaphetamine hydrochloride" RELATED [ChemIDplus:]
synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "methamphetamine hydrogen chloride" RELATED [ChEBI:]
synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-methamphetamine hydrochloride" RELATED [ChEBI:]
synonym: "(S)-(+)-methamphetamine hydrochloride" RELATED [ChEBI:]
synonym: "methamphetaminium chloride" RELATED [ChemIDplus:]
synonym: "C10H16ClN" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWXDDNPPQUTEOV-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:62268
name: CH5424802
def: "A hydrochloride having 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile as the basic conponent" []
synonym: "9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H35ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYABBVHSRIHYJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:38213
name: methapyrilene hydrochloride
def: "A hydrochloride that is the monohydrochloride salt of methapyrilene." []
synonym: "Thenylpyramine hydrochloride" RELATED [ChemIDplus:]
synonym: "Thenylene hydrochloride" RELATED [ChemIDplus:]
synonym: "Methoxylene" RELATED [ChemIDplus:]
synonym: "2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride" RELATED [ChemIDplus:]
synonym: "methypyrilene hydrochloride" RELATED [ChEBI:]
synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20ClN3S" RELATED FORMULA [ChEBI:]
synonym: "C14H19N3S.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "Cl.CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BONORRGKLJBGRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:48391
name: cinacalcet hydrochloride
def: "A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride." []
synonym: "CNC-HCl" RELATED [Patent:]
synonym: "Sensipar" RELATED [KEGG DRUG:]
synonym: "SENSIPAR(TM)" RELATED BRAND_NAME [Patent:]
synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mimpara" RELATED [ChEBI:]
synonym: "C22H23ClF3N" RELATED FORMULA [ChEBI:]
synonym: "C22H22F3N.HCl" RELATED FORMULA [ChEBI:]
synonym: "Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QANQWUQOEJZMLL-PKLMIRHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:63112
name: fingolimod hydrochloride
def: "The hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod)." []
synonym: "2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride" RELATED [ChEBI:]
synonym: "2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride" RELATED [ChemIDplus:]
synonym: "Fingolimod HCl" RELATED [ChemIDplus:]
synonym: "FTY720" RELATED [ChemIDplus:]
synonym: "FTY-720" RELATED [ChemIDplus:]
synonym: "Gilenya" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C19H34ClNO2" RELATED FORMULA [ChEBI:]
synonym: "Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWZTYAVBMYWFGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36807

[Term]
id: CHEBI:28786
name: paraquat dichloride
alt_id: CHEBI:25856
alt_id: CHEBI:6861
def: "An organic chloride salt that has formula C12H14N2.2Cl." []
synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus:]
synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus:]
synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus:]
synonym: "Methyl viologen dichloride" RELATED [ChemIDplus:]
synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI:]
synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [KEGG COMPOUND:]
synonym: "Methyl viologen" RELATED [KEGG COMPOUND:]
synonym: "Paraquat dichloride" EXACT [KEGG COMPOUND:]
synonym: "C12H14N2.2Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:38696
name: anthocyanidin chloride
synonym: "anthocyanidin chlorides" RELATED [ChEBI:]
is_a: CHEBI:38695
is_a: CHEBI:36094

[Term]
id: CHEBI:37648
name: luteolinidin chloride
def: "An anthocyanidin chloride that has formula C15H11ClO5." []
synonym: "2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMAGHFOHXGFQRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38696

[Term]
id: CHEBI:28510
name: pelargonidin chloride
alt_id: CHEBI:7950
def: "An anthocyanidin chloride that has formula C15H11ClO5." []
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonidin chloride" EXACT [KEGG COMPOUND:]
synonym: "Pelargonidol chloride" RELATED [KEGG COMPOUND:]
synonym: "Pelargonidin" RELATED [KEGG COMPOUND:]
synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [KEGG COMPOUND:]
synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [KEGG COMPOUND:]
synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38696

[Term]
id: CHEBI:38698
name: anthocyanin chlorides
is_a: CHEBI:38697

[Term]
id: CHEBI:37664
name: cyanidin 3-O-beta-D-galactoside chloride
def: "An anthocyanin chloride that has formula C21H21ClO11." []
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21ClO11" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTMNONATNXDQJF-QSLGVYCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38698

[Term]
id: CHEBI:36122
name: pelargonidin 3-O-beta-D-glucoside chloride
def: "An anthocyanin chloride that has formula C21H21ClO10." []
synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21ClO10" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAHGSEFWVUVGGL-UBNZBFALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38698

[Term]
id: CHEBI:38021
name: cyanin chloride
def: "An anthocyanin chloride that has formula C27H31ClO16." []
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H31ClO16" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDVZZZBBPRFPDG-DHJOXOLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38698

[Term]
id: CHEBI:16726
name: cyanidin 3-O-rutinoside chloride
alt_id: CHEBI:23431
alt_id: CHEBI:14039
alt_id: CHEBI:3976
def: "An anthocyanin chloride that has formula C27H33ClO15." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Keracyanin" RELATED [KEGG COMPOUND:]
synonym: "Prunicyanin" RELATED [ChemIDplus:]
synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG COMPOUND:]
synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus:]
synonym: "Sambucin" RELATED [ChemIDplus:]
synonym: "Antirrhinin" RELATED [ChemIDplus:]
synonym: "C27H33ClO15" RELATED FORMULA [ChEBI:]
synonym: "C27H33O15.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADZHXBNWNZIHIX-XYGAWYNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38698
is_a: CHEBI:26587

[Term]
id: CHEBI:38701
name: delphinidin chloride
is_a: CHEBI:38696

[Term]
id: CHEBI:6872
name: methylene blue
def: "An organic chloride salt that has formula C16H18N3S.Cl." []
synonym: "Methylene blue" EXACT [KEGG COMPOUND:]
synonym: "Basic Blue 9" RELATED [ChemIDplus:]
synonym: "cloruro de metiltioninio" RELATED INN [ChemIDplus:]
synonym: "methylthioninium chloride" RELATED [ChemIDplus:]
synonym: "Methylenblau" RELATED [ChemIDplus:]
synonym: "methylthioninii chloridum" RELATED INN [ChemIDplus:]
synonym: "chlorure de methylthioninium" RELATED INN [ChemIDplus:]
synonym: "azul de metileno" RELATED [ChEBI:]
synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus:]
synonym: "bleu de methylene" RELATED [ChemIDplus:]
synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:9505
name: nitro blue tetrazolium dichloride
def: "An organic chloride salt having nitro blue tetrazolium(2+) as the counterion." []
synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium]  dichloride" RELATED [ChemIDplus:]
synonym: "NBT" RELATED [ChemIDplus:]
synonym: "p-nitro blue tetrazolium chloride" RELATED [ChemIDplus:]
synonym: "Nitroblue tetrazolium chloride" RELATED [ChemIDplus:]
synonym: "Nitro blue tetrazolium" RELATED [KEGG COMPOUND:]
synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" RELATED [ChemIDplus:]
synonym: "3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" RELATED [IUPAC:]
synonym: "Nitro Blue tetrazolium chloride" RELATED [ChemIDplus:]
synonym: "C40H30Cl2N10O6" RELATED FORMULA [ChEBI:]
synonym: "C40H30N10O6.2Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSVCQIDHPKZJSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:8355
name: pralidoxime chloride
def: "A pyridinium salt that has formula C7H9N2OCl." []
synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protopam" RELATED BRAND_NAME [DrugBank:]
synonym: "Pralidoxine chloride" RELATED [ChemIDplus:]
synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:]
synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIGSLXSBYYMVKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:36094

[Term]
id: CHEBI:50506
name: phentermine hydrochloride
def: "An organic chloride salt that has formula C10H15N.HCl." []
synonym: "2-methyl-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl-t-butylamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Adipex-P" RELATED BRAND_NAME [DrugBank:]
synonym: "Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride" RELATED [ChemIDplus:]
synonym: "1-Phenyl-2-methyl-2-aminopropane hydrochloride" RELATED [ChemIDplus:]
synonym: "C10H15N.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C10H16ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCAIGTHBQTXTLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:32735
name: guanidinium chloride
def: "An organic chloride salt that has formula CH6ClN3." []
synonym: "guanidinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "GuCl" RELATED [ChEBI:]
synonym: "CH6ClN3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJJJBBJSCAKJQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:33601
name: phenosafranine
def: "A phenazine that has formula C18H15ClN4." []
synonym: "3,7-diamino-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenosafranine, chloride" RELATED [ChemIDplus:]
synonym: "Phenosafranin" RELATED [ChemIDplus:]
synonym: "3,7-Diamino-5-phenylphenazinium chloride" RELATED [ChemIDplus:]
synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:]
synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOUHUMACVWVDME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:39201

[Term]
id: CHEBI:38004
name: 1,1'-diethyl-2,2'-cyanine chloride
def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23ClN2." []
synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-quinocyanine chloride" RELATED [ChemIDplus:]
synonym: "N,N'-diethylpseudoisocyanine chloride" RELATED [ChemIDplus:]
synonym: "pseudoisocyanine chloride" RELATED [ChemIDplus:]
synonym: "1,1'-diethyl-2,2'-cyanine chloride" EXACT [ChemIDplus:]
synonym: "C23H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHQOURYMHSSLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38003
is_a: CHEBI:36094

[Term]
id: CHEBI:21184
name: Janus Green B chloride
def: "An organic chloride salt that has formula C30H31ClN6." []
synonym: "3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:]
synonym: "Janus Green V" RELATED [ChemIDplus:]
synonym: "3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:]
synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Janus Green B" RELATED [ChemIDplus:]
synonym: "C30H31ClN6" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXACTDWGHQXLGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:48601
name: carnitinamide chloride
def: "An organic chloride salt that has formula C7H17N2O2.Cl." []
synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride" RELATED [ChemIDplus:]
synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" RELATED [IUPAC:]
synonym: "Bicarnesine" RELATED [ChemIDplus:]
synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:48602
name: (R)-carnitinamide chloride
def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." []
synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-carnitinamide chloride" RELATED [ChEBI:]
synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48601

[Term]
id: CHEBI:48603
name: (S)-carnitinamide chloride
def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." []
synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-carnitinamide chloride" RELATED [ChEBI:]
synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-RGMNGODLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48601

[Term]
id: CHEBI:9703
name: tridihexethyl chloride
def: "An organic chloride salt that has formula C21H36NO.Cl." []
synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride" RELATED [ChemIDplus:]
synonym: "C21H36NO.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJGONMZLEDGBRM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:52672
name: rhodamine 6G
alt_id: CHEBI:49841
alt_id: CHEBI:8829
def: "A rhodamine 6G(1+) that has formula C28H31ClN2O3." []
synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rhodamine 6G" EXACT [KEGG COMPOUND:]
synonym: "Basic Red 1" RELATED [ChEBI:]
synonym: "9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride" RELATED [ChemIDplus:]
synonym: "2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride" RELATED [ChemIDplus:]
synonym: "R6G" RELATED [ChEBI:]
synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "C28H31N2O3.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFKVYXCRNATCOO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52895
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52652
name: 6-carboxyrhodamine 6G
def: "A rhodamine 6G compound having a carboxy substituent in the 6-position." []
synonym: "9-[5-carboxy-2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-CR 6G" RELATED [ChEBI:]
synonym: "C29H31ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWOLRKMFAJUZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52131
name: mitoTracker Deep Red 633
def: "A Cy5 dye that has formula C34H36Cl2N2." []
synonym: "1-{4-[(chloromethyl)phenyl]methyl}-3,3-dimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[5-(1-{[4-(chloromethyl)phenyl]methyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1,3,3-trimethyl-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H36Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36ClN2.ClH/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26;/h6-22H,23-24H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRSFLEQGOMAAPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:36094

[Term]
id: CHEBI:52133
name: mitoTracker Green FM
def: "An organic chloride salt that has formula C32H24Cl5N3O." []
synonym: "5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-2-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1H-benzimidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[3-{5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}prop-1-en-1-yl]-3-methyl-1,3-benzoxazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H24Cl5N3O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H24Cl4N3O.ClH/c1-37-27-5-2-3-6-30(27)40-32(37)8-4-7-31-38(23-13-9-21(19-33)10-14-23)28-17-25(35)26(36)18-29(28)39(31)24-15-11-22(20-34)12-16-24;/h2-18H,19-20H2,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFTVAQUNDKGWDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:36094

[Term]
id: CHEBI:51988
name: tetrabutylammonium chloride
def: "A tetrabutylammonium salt that has formula C16H36ClN." []
synonym: "tetra-N-butylammonium chloride" RELATED [NIST Chemistry WebBook:]
synonym: "N,N,N-tributyl-1-butanaminium chloride" RELATED [NIST Chemistry WebBook:]
synonym: "N,N,N-tributylbutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H36ClN" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Cl-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHGXDBSUJJNIRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51992
is_a: CHEBI:36094

[Term]
id: CHEBI:52155
name: mitoTracker Orange
def: "An organic chloride salt that has formula C24H24Cl2N2O." []
synonym: "9-[4-(chloromethyl)phenyl]-3,6-bis(dimethylamino)-Xanthylium chloride" RELATED [ChEBI:]
synonym: "Chloromethyltetramethylrosamine" RELATED [ChEBI:]
synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMTMRos" RELATED [ChEBI:]
synonym: "C24H24Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZTMEYOUQQFBJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:52156
name: mitoTracker Red
def: "An organic heteroheptacyclic compound that has formula C32H32Cl2N2O." []
synonym: "CMXRos" RELATED [ChEBI:]
synonym: "chloromethyl-X-rosamine" RELATED [ChEBI:]
synonym: "MTRed" RELATED [ChEBI:]
synonym: "9-[4-(chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H32Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKEOZQLIVHGQLJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:52157

[Term]
id: CHEBI:52163
name: nile blue dye
def: "An organic chloride salt that has formula C20H20ClN3O." []
synonym: "Cresyl Fast Violet" RELATED [ChemIDplus:]
synonym: "Nile Blue chloride" RELATED [ChemIDplus:]
synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" RELATED [ChemIDplus:]
synonym: "Cresol Fast Violet" RELATED [ChemIDplus:]
synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20ClN3O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJCPMUIIBDVFDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:52252
name: QSY21 succinimidyl ester
def: "An organic chloride salt that has formula C45H39ClN4O7S." []
synonym: "QSY 21" RELATED [ChEBI:]
synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H39ClN4O7S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTVVRWVOXZSVBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52256
name: QSY7 succinimidyl ester
def: "An organic chloride salt that has formula C43H39ClN4O7S." []
synonym: "QSY 7" RELATED [ChEBI:]
synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H39ClN4O7S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDJDTKYGKHEMFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52259
name: QSY9 succinimidyl ester
def: "An organic chloride salt that has formula C43H39ClN4O13S3." []
synonym: "QSY 9" RELATED [ChEBI:]
synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H39ClN4O13S3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAOKYIAFAJVBKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52281
name: tetramethylrhodamine chloride
def: "An organic chloride salt that has formula C24H23ClN2O3." []
synonym: "9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-,chloride" RELATED [ChemIDplus:]
synonym: "C24H23ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22N2O3.ClH/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14H,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGTODYJZXSJIAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:52295
name: thionine
def: "An organic chloride salt that has formula C12H10ClN3S." []
synonym: "Cyanine" RELATED [ChemIDplus:]
synonym: "Thionin" RELATED [ChemIDplus:]
synonym: "Katalysin" RELATED [ChemIDplus:]
synonym: "Lauth's Violet" RELATED [ChemIDplus:]
synonym: "Lauthsches violett" RELATED [ChemIDplus:]
synonym: "C12H10ClN3S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANRHNWWPFJCPAZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:52315
name: rhodamine 110
def: "An organic chloride salt that has formula C20H15ClN2O3." []
synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rh110" RELATED [ChEBI:]
synonym: "C20H15ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYIOYATURDILJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52336
name: tetramethylrhodamine thiocyanate
def: "An organic chloride salt that has formula C25H22ClN3O3S." []
synonym: "Rhodamine tetramethylisothiocyanate" RELATED [ChemIDplus:]
synonym: "TRITC" RELATED [ChemIDplus:]
synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H22ClN3O3S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGVWCANSWKRBCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:8828
name: rhodamine 123
def: "An organic chloride salt that has formula C21H17ClN2O3." []
synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rhodamine 123" EXACT [KEGG COMPOUND:]
synonym: "rhodamine 110 methyl ester" RELATED [ChEBI:]
synonym: "RH 123" RELATED [ChemIDplus:]
synonym: "C21H17ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYFATKRONKHHQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52334
name: rhodamine B
def: "An organic chloride salt that has formula C28H31ClN2O3." []
synonym: "Brilliant Pink B" RELATED [ChemIDplus:]
synonym: "Acid Brilliant Pink B" RELATED [ChemIDplus:]
synonym: "Basonyl Red 545" RELATED [ChemIDplus:]
synonym: "Calcozine Red BX" RELATED [ChemIDplus:]
synonym: "Basic Rose Extract" RELATED [ChemIDplus:]
synonym: "Basic Rose Red" RELATED [ChemIDplus:]
synonym: "Basic Violet 10" RELATED [ChemIDplus:]
synonym: "Tetraethylrhodamine" RELATED [ChemIDplus:]
synonym: "Symulex Magenta F" RELATED [ChemIDplus:]
synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Violet zasadita 10" RELATED [ChemIDplus:]
synonym: "Rheonine B" RELATED [ChemIDplus:]
synonym: "Edicol Suppa Rose BS" RELATED [ChemIDplus:]
synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYWVYCXTNDRMGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:37929

[Term]
id: CHEBI:52358
name: tris(2,2'-bipyridine)ruthenium(II) dichloride
def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units." []
synonym: "Tris(2,2'-bipyridine)ruthenium(II) dichloride" EXACT [ChEBI:]
synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H24Cl2N6Ru" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJFYGUKHUNLZTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:35733

[Term]
id: CHEBI:52359
name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride
def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units." []
synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H48Cl2N6Ru" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFUWJKDRIQIISF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733
is_a: CHEBI:36094

[Term]
id: CHEBI:52723
name: tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate
def: "The dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt." []
synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+) dichloride dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H28Cl2N6O2Ru" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRAOQAUYBAGBEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:35505

[Term]
id: CHEBI:53355
name: poly(diallyldimethylammonium chloride) macromolecule
def: "A macromolecule composed of repeating N,N-dimethyl-N-propylpropan-1-aminium chloride units." []
synonym: "PDADMA" RELATED [SUBMITTER:]
synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:]
synonym: "PDADMAC" RELATED [SUBMITTER:]
synonym: "polydiallyldimethylammonium chloride" RELATED [SUBMITTER:]
synonym: "PDDA" RELATED [SUBMITTER:]
synonym: "PDAC" RELATED [SUBMITTER:]
synonym: "Polydiallydimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "(C8H18ClN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:35273
is_a: CHEBI:36094

[Term]
id: CHEBI:60595
name: poly(diallyldimethylammonium chloride) polymer
def: "A homopolymer, composed of poly(diallyldimethylammonium chloride) macromolecules." []
synonym: "polydiallyldimethylammonium chloride" RELATED [ChEBI:]
synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:]
synonym: "PDAC" RELATED [ChEBI:]
synonym: "PDADMA" RELATED [ChEBI:]
synonym: "PDADMAC" RELATED [ChEBI:]
synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChEBI:]
synonym: "PDDA" RELATED [ChEBI:]
synonym: "Polydiallydimethylammonium chloride" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53581
name: cetyltrimethylammonium chloride
def: "The chloride salt of cetyltrimethylammonium" []
synonym: "Arquad 16-50" RELATED [ChemIDplus:]
synonym: "Trimethylcetylammonium chloride" RELATED [ChemIDplus:]
synonym: "Cetyl trimethyl ammonium chloride" RELATED [ChemIDplus:]
synonym: "cetyl(trimethyl)ammonium chloride" RELATED [ChEBI:]
synonym: "Trimethylhexadecylammonium chloride" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium chloride" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethylhexadecan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cetrimonium chloride" RELATED [ChemIDplus:]
synonym: "hexadecyl(trimethyl)ammonium chloride" RELATED [ChEBI:]
synonym: "Palmityltrimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "C19H42ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOWHHFRSBJGXCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:36094

[Term]
id: CHEBI:3020
name: benzalkonium chloride
def: "A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain." []
synonym: "cloruro de benzalconio" RELATED INN [ChemIDplus:]
synonym: "benzalkonium chlorides" RELATED [ChEBI:]
synonym: "Alkyl dimethylbenzyl ammonium chloride" RELATED [ChemIDplus:]
synonym: "benzalkonii chloridum" RELATED INN [ChemIDplus:]
synonym: "chlorure de benzalkonium" RELATED INN [ChemIDplus:]
synonym: "Alkyldimethylbenzylammonium chloride" RELATED [ChemIDplus:]
synonym: "Alkylbenzyldimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "ADBAC" RELATED [ChEBI:]
synonym: "Benzalkonium chloride" EXACT [KEGG COMPOUND:]
synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" RELATED [ChemIDplus:]
synonym: "benzalkonium chloride" RELATED INN [KEGG DRUG:]
synonym: "C9H13NR.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" RELATED SMILES [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:36094

[Term]
id: CHEBI:2628
name: ambenonium chloride
def: "A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens." []
synonym: "ambenonium chloride" RELATED INN [KEGG DRUG:]
synonym: "ambenonii chloridum" RELATED INN [ChemIDplus:]
synonym: "Ambenonium dichloride" RELATED [ChemIDplus:]
synonym: "(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride" RELATED [ChemIDplus:]
synonym: "N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)" RELATED [ChemIDplus:]
synonym: "Chlorure d'ambenonium" RELATED INN [ChemIDplus:]
synonym: "Cloruro de ambenonio" RELATED INN [ChemIDplus:]
synonym: "Ambestigmin chloride" RELATED [ChemIDplus:]
synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium] dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H42Cl4N4O2" RELATED FORMULA [ChEBI:]
synonym: "C28H42Cl2N4O2.2Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXUUXWKFVDVHIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:36094

[Term]
id: CHEBI:383703
name: 3,6-diamino-10-methylacridinium chloride
def: "The 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine." []
synonym: "3,6-diamino-10-methylacridinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14ClN3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKAJSJJFBSOMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:60604
name: rhodamine B isothiocyanate
def: "A xanthene dye with excitation wavelength of 544 nm and emission wavelength of 576 nm. Exists as an inseparable mixture of 5- and 6-isocyanate isomers." []
synonym: "Rhodamine isothiocyanate" RELATED [ChemIDplus:]
synonym: "RITC" RELATED [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:36094
is_a: CHEBI:52221

[Term]
id: CHEBI:60608
name: rhodamine B 5-isothiocyanate
def: "The 5-isomer of rhodamine B isothiocyanate." []
synonym: "N-[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "RITC" RELATED [ChEBI:]
synonym: "rhodamine B isothiocyanate 5-isomer" RELATED [ChEBI:]
synonym: "C29H30ClN3O3S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVSWPCCVTYEEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60604

[Term]
id: CHEBI:60609
name: rhodamine B 6-isothiocyanate
def: "The 6-isomer of rhodamine B isothiocyanate." []
synonym: "rhodamine B isothiocyanate 6-isomer" RELATED [ChEBI:]
synonym: "RITC" RELATED [ChEBI:]
synonym: "N-[9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H30N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34/h9-17H,5-8H2,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVJBELCJSGWQNV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60604

[Term]
id: CHEBI:34845
name: metipranolol hydrochloride
def: "The hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma." []
synonym: "3-[4-(acetyloxy)-2,3,5-trimethylphenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:]
synonym: "4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metipranolol hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "metipranolol HCl" RELATED [ChEBI:]
synonym: "C17H27NO4.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C17H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLWNYSZZZWQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:61040
name: phosphorylcholine chloride
def: "An organic chloride salt comprising a choline phosphate cation and chloride anion." []
synonym: "choline phosphate chloride" RELATED [ChemIDplus:]
synonym: "trimethyl(2-(phosphonooxy)ethyl)ammonium chloride" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphocholine chloride" RELATED [ChEBI:]
synonym: "[2-(phosphonooxy)ethyl]trimethylammonium chloride" RELATED [ChEBI:]
synonym: "PC-Cl" RELATED [ChEBI:]
synonym: "C5H15ClNO4P" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYJNAPOPMIJKJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:61340
name: 1-hexyl-3-methylimidazolium chloride
def: "An organic chloride salt in which the cationic component is 1-hexyl-3-methylimidazolium." []
synonym: "1-hexyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKRASMXHSQKLHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:61342
name: 3-methyl-1-octylimidazolium chloride
def: "An organic chloride salt in which the cationic component is 3-methyl-1-octylimidazolium." []
synonym: "3-methyl-1-octyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octyl-3-methylimidazolium chloride" RELATED [ChEBI:]
synonym: "C12H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXFBEEDAZHXDHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:61348
name: 1-decyl-3-methylimidazolium chloride
def: "An organic chloride salt in which the cationic component is 1-decyl-3-methylimidazolium." []
synonym: "[C10mim][Cl]" RELATED [ChEBI:]
synonym: "1-decyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H27ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTZVLLVRJHAJJF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094

[Term]
id: CHEBI:18290
name: thiamine(1+) diphosphate chloride
alt_id: CHEBI:26943
def: "A thiamine phosphate that has formula C12H19ClN4O7P2S." []
synonym: "cocarboxylasum" RELATED INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:]
synonym: "cocarboxilasa" RELATED INN [ChemIDplus:]
synonym: "thiamine diphosphate chloride" RELATED [ChEBI:]
synonym: "Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide" RELATED [ChemIDplus:]
synonym: "Coenzymate" RELATED [KEGG DRUG:]
synonym: "cocarboxylase" RELATED INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride" RELATED [IUBMB:]
synonym: "C12H19ClN4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXVCLPJQTZXJLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:26945

[Term]
id: CHEBI:18338
name: thiamine(1+) monophosphate chloride
alt_id: CHEBI:26944
def: "A thiamine phosphate that has formula C12H18ClN4O4PS." []
synonym: "Thiamin dihydrogenphosphatchlorid" RELATED [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B1 monophosphate" RELATED [ChemIDplus:]
synonym: "monophosphothiaminum" RELATED INN [ChemIDplus:]
synonym: "monofosfotiamina" RELATED INN [ChemIDplus:]
synonym: "vitamin B1 phosphate" RELATED [ChemIDplus:]
synonym: "thiamine monophosphate chloride" RELATED [ChemIDplus:]
synonym: "monophosphothiamine" RELATED INN [ChemIDplus:]
synonym: "monophosphoric ester of thiamine" RELATED [ChemIDplus:]
synonym: "C12H18ClN4O4PS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUGWNSHJDUEHNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36094
is_a: CHEBI:26945

[Term]
id: CHEBI:31185
name: alcuronium chloride
alt_id: CHEBI:296356
def: "Chloride salt of alcuronium." []
synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride" RELATED [ChemIDplus:]
synonym: "Diallylnortoxiferine dichloride" RELATED [ChemIDplus:]
synonym: "Alcuronium dichloride" RELATED [ChemIDplus:]
synonym: "alcuronii chloridum" RELATED INN [ChemIDplus:]
synonym: "alcuronium chloride" RELATED INN [KEGG DRUG:]
synonym: "chlorure d'alcuronium" RELATED INN [ChemIDplus:]
synonym: "cloruro de alcuronic" RELATED INN [ChemIDplus:]
synonym: "Alloferin" RELATED [ChemIDplus:]
synonym: "N,N'-Diallylnortoxiferinium dichloride" RELATED [ChemIDplus:]
synonym: "C44H50N4O2.2Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C44H50Cl2N4O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPYGBGOXCJJJGC-GKLGUMFISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114

[Term]
id: CHEBI:133341
name: choline chloride
def: "A quaternary ammonium salt with choline cation and chloride anion." []
synonym: "Choline hydrochloride" RELATED [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "Cloruro de colina" RELATED INN [ChemIDplus:]
synonym: "Cholini chloridum" RELATED INN [ChemIDplus:]
synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" RELATED [ChemIDplus:]
synonym: "choline chloride" RELATED INN [ChEBI:]
synonym: "Cholinium chloride" RELATED [ChemIDplus:]
synonym: "Hepacholine" RELATED [ChemIDplus:]
synonym: "Chlorure de choline" RELATED INN [ChemIDplus:]
synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" RELATED [ChemIDplus:]
synonym: "Choline chlorhydrate" RELATED [ChemIDplus:]
synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bilineurin chloride" RELATED [ChemIDplus:]
synonym: "Paresan" RELATED [ChemIDplus:]
synonym: "Biocolina" RELATED [ChemIDplus:]
synonym: "Biocoline" RELATED [ChemIDplus:]
synonym: "Lipotril" RELATED [ChemIDplus:]
synonym: "Chloride de choline" RELATED [ChemIDplus:]
synonym: "Luridin chloride" RELATED [ChemIDplus:]
synonym: "C5H14ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGMZJAMFUVOLNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:35273

[Term]
id: CHEBI:3085
name: bethanechol chloride
def: "The chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention." []
synonym: "(2-hydroxypropyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:]
synonym: "trimethyl(2-carbamoyloxypropyl)ammonium chloride" RELATED [ChemIDplus:]
synonym: "2-carbamoyloxypropyltrimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChemIDplus:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:35273
is_a: CHEBI:23114

[Term]
id: CHEBI:59262
name: (R)-bethanechol chloride
def: "The (R)-enantiomer of bethanechol chloride." []
synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:]
synonym: "(R)-(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3085

[Term]
id: CHEBI:59263
name: (S)-bethanechol chloride
def: "The (S)-enantiomer of bethanechol chloride." []
synonym: "(S)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:]
synonym: "(S)-(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:]
synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-RGMNGODLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3085

[Term]
id: CHEBI:4707
name: doxacurium chloride
def: "The dichloride salt of doxacurium. It is a mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride, all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, it is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care." []
synonym: "chlorure de doxacurium" RELATED INN [ChemIDplus:]
synonym: "cloruro de doxacurio" RELATED INN [ChemIDplus:]
synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChemIDplus:]
synonym: "doxacurii chloridum" RELATED INN [ChemIDplus:]
synonym: "doxacurium chloride" RELATED INN [ChemIDplus:]
synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:23114
is_a: CHEBI:51307

[Term]
id: CHEBI:59819
name: meso-doxacurium chloride
def: "The dichloride salt of meso-doxacurium." []
synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:]
synonym: "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=APADFLLAXHIMFU-LGIHQUBZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:35273
is_a: CHEBI:51307

[Term]
id: CHEBI:59821
name: (1R,2S,1'R,2'S)-doxacurium chloride
def: "The dichloride salt of (1R,2S,1'R,2'S)-doxacurium." []
synonym: "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:]
synonym: "(1R,2S,1'R,2'S)-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APADFLLAXHIMFU-QLLVEZNJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:35273
is_a: CHEBI:51307

[Term]
id: CHEBI:59823
name: (1S,2R,1'S,2'R)-doxacurium chloride
def: "The dichloride salt of (1S,2R,1'S,2'R)-doxacurium." []
synonym: "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:]
synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APADFLLAXHIMFU-MSZODMFZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114
is_a: CHEBI:35273
is_a: CHEBI:51307

[Term]
id: CHEBI:4759
name: edrophonium chloride
alt_id: CHEBI:267875
def: "The chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals." []
synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorure d'edrophonium" RELATED INN [ChemIDplus:]
synonym: "ethyl(m-hydroxyphenyl)dimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "edrophonium chloride" RELATED INN [ChemIDplus:]
synonym: "cloruro de edrofonio" RELATED INN [ChemIDplus:]
synonym: "edrophonii chloridum" RELATED INN [ChemIDplus:]
synonym: "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride" RELATED [ChEBI:]
synonym: "(3-hydroxyphenyl)dimethylethylammonium chloride" RELATED [ChEBI:]
synonym: "3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride" RELATED [ChEBI:]
synonym: "EDROPHONIUM CHLORIDE" EXACT [ChEMBL:]
synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC[N+](C)(C)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXKDSDJJOVIHMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:23114

[Term]
id: CHEBI:553542
name: ipratropium chloride
alt_id: CHEBI:569423
def: "The chloride salt of ipratropium." []
synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30NO3.ClH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQIPRYDNKGFOGV-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:23114

[Term]
id: CHEBI:61219
name: succinylcholine chloride (anhydrous)
alt_id: CHEBI:9312
def: "A chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications." []
synonym: "bis(succinyldichlorocholine)" RELATED [ChemIDplus:]
synonym: "chlorure de succinilcoline" RELATED [ChemIDplus:]
synonym: "bis(2-dimethylaminoethyl)succinate bis(methochloride)" RELATED [ChemIDplus:]
synonym: "cloruro de suxametonio" RELATED INN [ChemIDplus:]
synonym: "2-dimethylaminoethyl succinate dimethochloride" RELATED [ChemIDplus:]
synonym: "succinylcholine dichloride (anhydrous)" RELATED [ChEBI:]
synonym: "Chlorsuccinylcholin" RELATED [ChemIDplus:]
synonym: "suxamethonium dichloride" RELATED [ChemIDplus:]
synonym: "succinylcholine dichloride" RELATED [ChEBI:]
synonym: "succinyldicholine dichloride" RELATED [ChEBI:]
synonym: "anhydrous succinylcholine chloride" RELATED [ChEBI:]
synonym: "anhydrous succinylcholine dichloride" RELATED [ChEBI:]
synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "anhydrous suxamethonium chloride" RELATED [ChEBI:]
synonym: "suxamethonium chloride" RELATED INN [KEGG DRUG:]
synonym: "anhydrous succinyldicholine dichloride" RELATED [ChEBI:]
synonym: "succinyldicholine dichloride (anhydrous)" RELATED [ChEBI:]
synonym: "suxamethonii chloridum" RELATED INN [ChemIDplus:]
synonym: "(2-hydroxyethyl)trimethylammonium chloride succinate" RELATED [ChemIDplus:]
synonym: "suxamethonium chloride (anhydrous)" RELATED [ChEBI:]
synonym: "C14H30Cl2N2O4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOEWQQVKRJEPAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23114

[Term]
id: CHEBI:61225
name: succinylcholine chloride dihydrate
def: "A hydrate that is the dihydrate form of succinylcholine chloride." []
synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) chloride--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "suxamethonium chloride dihydrate" RELATED [ChEBI:]
synonym: "suxamethonium chloride 2H2O" RELATED [ChEBI:]
synonym: "succinyldicholine dichloride dihydrate" RELATED [ChEBI:]
synonym: "succinylcholine dichloride dihydrate" RELATED [ChEBI:]
synonym: "succinylcholine chloride 2H2O" RELATED [ChEBI:]
synonym: "C14H34Cl2N2O6" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFSBEIRFVXGRPR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:15858
name: bromide
alt_id: CHEBI:3178
alt_id: CHEBI:49515
alt_id: CHEBI:13918
def: "A monoatomic bromine that has formula Br." []
synonym: "bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br(-)" RELATED [IUPAC:]
synonym: "bromine anion" RELATED [NIST Chemistry WebBook:]
synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromide" EXACT [UniProt:]
synonym: "Bromide" EXACT [KEGG COMPOUND:]
synonym: "Br-" RELATED [KEGG COMPOUND:]
synonym: "BROMIDE ION" RELATED [PDBeChem:]
synonym: "Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16042
is_a: CHEBI:36896
relationship: is_conjugate_base_of CHEBI:47266

[Term]
id: CHEBI:22925
name: bromide salt
synonym: "bromides" RELATED [ChEBI:]
synonym: "bromide salts" RELATED [ChEBI:]
is_a: CHEBI:22928
is_a: CHEBI:33958

[Term]
id: CHEBI:48369
name: organic bromide salt
synonym: "organic bromide salts" RELATED [ChEBI:]
is_a: CHEBI:22925
is_a: CHEBI:51069

[Term]
id: CHEBI:48367
name: hydrobromide
def: "Salts formally resulting from the reaction of hydrobromic acid with an organic base." []
synonym: "hydrobromide salt" RELATED [ChEBI:]
synonym: "hydrobromide salts" RELATED [ChEBI:]
synonym: "hydrobromide" EXACT [ChEBI:]
is_a: CHEBI:48369

[Term]
id: CHEBI:3724
name: citalopram hydrobromide
def: "A hydrobromide that has formula C20H21FN2O.HBr." []
synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide" RELATED [ChemIDplus:]
synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide" RELATED [ChemIDplus:]
synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" RELATED [IUPAC:]
synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" RELATED [ChemIDplus:]
synonym: "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Celexa" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C20H21FN2O.HBr" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H][N+](C)(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIHMBLDNRMIGDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:53711
name: hexa-L-lysine monohydrobromide
def: "A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide." []
synonym: "hexalysine hydrobromide" RELATED [ChEBI:]
synonym: "poly-L-lysine hydrobromide (PLL6)" RELATED [ChEBI:]
synonym: "L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysine hydrobromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H74N12O7.HBr" RELATED FORMULA [ChEBI:]
synonym: "C36H75BrN12O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H74N12O7.BrH/c37-19-7-1-13-25(43)31(49)44-26(14-2-8-20-38)32(50)45-27(15-3-9-21-39)33(51)46-28(16-4-10-22-40)34(52)47-29(17-5-11-23-41)35(53)48-30(36(54)55)18-6-12-24-42;/h25-30H,1-24,37-43H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55);1H/t25-,26-,27-,28-,29-,30-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARHYOLADMXCVQI-FLQHCAAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367
is_a: CHEBI:53224

[Term]
id: CHEBI:59158
name: poly(L-lysine) hydrobromide
def: "The hydrobromide salt of poly(L-lysine)." []
synonym: "Poly-L-lysine hydrobromide" RELATED [NIST Chemistry WebBook:]
synonym: "L-Lysine, homopolymer, hydrobromide" RELATED [ChemIDplus:]
synonym: "PLL49" RELATED [ChEBI:]
synonym: "(C6H14N2O2)n.(BrH)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:31455
name: darifenacin hydrobromide
def: "The hydrobromide salt of darifenacin.  A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence." []
synonym: "(S)-2-{1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide" RELATED [ChemIDplus:]
synonym: "darifenacin HBr" RELATED [ChEBI:]
synonym: "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Darifenacin hydrobromide" EXACT [KEGG DRUG:]
synonym: "C28H31BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQAVIASOPREUIT-VQIWEWKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:31601
name: fenoterol hydrobromide
def: "The hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction." []
synonym: "fenoterol HBr" RELATED [ChEBI:]
synonym: "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "fenoterol bromide" RELATED [ChemIDplus:]
synonym: "phenoterol hydrobromide" RELATED [ChemIDplus:]
synonym: "C17H22BrNO4" RELATED FORMULA [ChEBI:]
synonym: "Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGZRQMALQBXAIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:61176
name: eletriptan hydrobromide
def: "A hydrobromide that has formula C22H27BrN2O2S." []
synonym: "5-[2-(phenylsulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole hydrobromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "RELPAX" RELATED BRAND_NAME [ChEBI:]
synonym: "(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide" RELATED [ChemIDplus:]
synonym: "eletriptan monohydrobromide" RELATED [ChEBI:]
synonym: "C22H27BrN2O2S" RELATED FORMULA [ChEBI:]
synonym: "Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTINOWOSWSPFLJ-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:61271
name: scopolamine hydrobromide (anhydrous)
def: "A hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide." []
synonym: "(-)-hyoscine hydrobromide (anhydrous)" RELATED [ChEBI:]
synonym: "scopolammonium bromide" RELATED [ChemIDplus:]
synonym: "(-)-scopolamine hydrobromide" RELATED [ChemIDplus:]
synonym: "scopolaminium bromide (anhydrous)" RELATED [ChEBI:]
synonym: "scopolammonium bromide (anhydrous)" RELATED [ChEBI:]
synonym: "(-)-hyoscine hydrobromide" RELATED [ChemIDplus:]
synonym: "scopolamine bromide (anhydrous)" RELATED [ChEBI:]
synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "scopolamine hydrobromide" RELATED [ChemIDplus:]
synonym: "hyoscine bromide" RELATED [ChemIDplus:]
synonym: "scopolamine bromide" RELATED [ChemIDplus:]
synonym: "hyoscine bromide (anhydrous)" RELATED [ChEBI:]
synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-scopolamine bromide" RELATED [ChemIDplus:]
synonym: "scopolaminium bromide" RELATED [ChemIDplus:]
synonym: "(-)-scopolamine bromide (anhydrous)" RELATED [ChEBI:]
synonym: "(-)-scopolamine hydrobromide (anhydrous)" RELATED [ChEBI:]
synonym: "C17H22BrNO4" RELATED FORMULA [ChEBI:]
synonym: "Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTGQALLALWYDJH-MOUKNHLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48367

[Term]
id: CHEBI:61272
name: scopolamine hydrobromide trihydrate
def: "A hydrate that is the trihydrate form of scopolamine hydrobromide." []
synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hysco" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "scopolamine hydrobromide" RELATED [ChemIDplus:]
synonym: "hyoscine hydrobromide trihydrate" RELATED [ChemIDplus:]
synonym: "Isopto hyoscine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "scopolammonium bromide trihydrate" RELATED [ChEBI:]
synonym: "(-)-scopolamine hydrobromide trihydrate" RELATED [ChemIDplus:]
synonym: "scopolaminium bromide trihydrate" RELATED [ChEBI:]
synonym: "C17H28BrNO7" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LACQPOBCQQPVIT-SEYKEWMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:4883
name: ethidium bromide
def: "An organic bromide salt that has formula C21H20N3.Br." []
synonym: "Homidium bromide" RELATED [KEGG COMPOUND:]
synonym: "Dromilac" RELATED [ChemIDplus:]
synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:]
synonym: "EtBr" RELATED [ChEBI:]
synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" RELATED [ChemIDplus:]
synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" RELATED [ChemIDplus:]
synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMMJGEGLRURXTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369

[Term]
id: CHEBI:38005
name: 1,1'-diethyl-2,2'-cyanine bromide
def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23BrN2." []
synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23BrN2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2.BrH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIYJHYMECSCDCR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38003
is_a: CHEBI:48369

[Term]
id: CHEBI:15797
name: 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide
alt_id: CHEBI:18962
alt_id: CHEBI:11188
alt_id: CHEBI:568
def: "A pyridinium salt that has formula C14H19N4O.Br." []
synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:]
synonym: "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:]
synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUWSQVZFXHIGLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:38338
is_a: CHEBI:48369

[Term]
id: CHEBI:16986
name: 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide
alt_id: CHEBI:569
alt_id: CHEBI:18963
alt_id: CHEBI:11189
def: "A pyridinium salt that has formula C14H18N3O2.Br." []
synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:]
synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:]
synonym: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLLOMHPIZIGHBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:38340
is_a: CHEBI:48369

[Term]
id: CHEBI:46659
name: ipratropium bromide
def: "The anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." []
synonym: "Ipratropiumbromid" RELATED [ChemIDplus:]
synonym: "N-isopropylnoratropinium bromomethylate" RELATED [ChemIDplus:]
synonym: "ipratropium bromide (anhydrous)" RELATED [ChEBI:]
synonym: "3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate" RELATED [ChEBI:]
synonym: "ipratropium bromide anhydrous" RELATED [ChemIDplus:]
synonym: "bromuro de ipratropio" RELATED INN [ChemIDplus:]
synonym: "ipratropium bromide" RELATED INN [ChemIDplus:]
synonym: "8-isopropylnoratropine methobromide" RELATED [ChemIDplus:]
synonym: "(endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide" RELATED [ChEBI:]
synonym: "bromure d'ipratropium" RELATED INN [ChemIDplus:]
synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ipratropii bromidum" RELATED INN [ChemIDplus:]
synonym: "C20H30BrNO3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369

[Term]
id: CHEBI:5957
name: ipratropium bromide hydrate
def: "The monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." []
synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ipratropium bromide monohydrate" RELATED [ChEBI:]
synonym: "ipratropium bromide hydrate" EXACT [ChemIDplus:]
synonym: "ipratropium bromide" RELATED [ChemIDplus:]
synonym: "C20H30NO3.H2O.Br" RELATED FORMULA [KEGG DRUG:]
synonym: "C20H32BrNO4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEWHKYJURDBRMN-ZEODDXGYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:50373
name: homatropine methylbromide
def: "An azabicycloalkane that has formula C17H24NO3.Br." []
synonym: "8-Methylhomatropinium bromide" RELATED [ChemIDplus:]
synonym: "homatropine methylbromide" RELATED INN [WHO MedNet:]
synonym: "Methylhomatropine bromide" RELATED [ChemIDplus:]
synonym: "Tropinium methobromide mandelate" RELATED [ChemIDplus:]
synonym: "metilbromuro de homatropina" RELATED INN [WHO MedNet:]
synonym: "3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate" RELATED [ChemIDplus:]
synonym: "3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylhomatropinum bromatum" RELATED [ChemIDplus:]
synonym: "Omatropina metilbromuro" RELATED [ChemIDplus:]
synonym: "methylbromure d'homatropine" RELATED INN [WHO MedNet:]
synonym: "homatropini methylbromidum" RELATED INN [WHO MedNet:]
synonym: "C17H24NO3.Br" RELATED FORMULA [KEGG DRUG:]
synonym: "[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUFVKLQESJNNAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:38295

[Term]
id: CHEBI:9702
name: tridihexethyl bromide
def: "An organic bromide salt that has formula C21H36NO.Br." []
synonym: "Tridihexethyl bromide" EXACT [KEGG COMPOUND:]
synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36NO.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXKAZKHSCKBZCB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369

[Term]
id: CHEBI:2739
name: anisotropine methylbromide
def: "An azabicycloalkane that has formula C17H32NO2.Br." []
synonym: "Anisotropine methylbromide" EXACT [KEGG COMPOUND:]
synonym: "metilbromuro de octatropina" RELATED INN [WHO MedNet:]
synonym: "Methyloctatropine bromide" RELATED [KEGG COMPOUND:]
synonym: "octatropine methylbromide" RELATED INN [WHO MedNet:]
synonym: "8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide" RELATED [ChemIDplus:]
synonym: "methylbromure d'octatropine" RELATED INN [WHO MedNet:]
synonym: "8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "octatropini methylbromidum" RELATED INN [WHO MedNet:]
synonym: "Anisotropine methobromide" RELATED [ChemIDplus:]
synonym: "endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide" RELATED [ChEBI:]
synonym: "8-Methyltropinium bromide 2-propylpentanoate" RELATED [ChemIDplus:]
synonym: "8-Methyltropinium bromide 2-propylvalerate" RELATED [ChemIDplus:]
synonym: "C17H32NO2.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:48369

[Term]
id: CHEBI:51993
name: tetrabutylammonium bromide
def: "A tetrabutylammonium salt that has formula C16H36BrN." []
synonym: "tetra-N-butylammonium bromide" RELATED [NIST Chemistry WebBook:]
synonym: "TBAB" RELATED [NIST Chemistry WebBook:]
synonym: "N,N,N-tributylbutan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-tributyl-1-butanaminium bromide" RELATED [NIST Chemistry WebBook:]
synonym: "C16H36BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRMUNVKIHCOMHV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:51992

[Term]
id: CHEBI:52077
name: FM 1-43 dye
def: "A pyridinium salt that has formula C30H49Br2N3." []
synonym: "4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:]
synonym: "FM1-43" RELATED [ChemIDplus:]
synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium" RELATED [ChemIDplus:]
synonym: "C30H49Br2N3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZUVCAGXYLMFEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:35273
is_a: CHEBI:32876
is_a: CHEBI:38188

[Term]
id: CHEBI:52078
name: FM 4-64 dye
def: "An organic bromide salt that has formula C34H53Br2N3." []
synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrien-1-yl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:]
synonym: "FM4-64" RELATED [ChEBI:]
synonym: "C34H53Br2N3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H53N3.2BrH/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5;;/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLCOJTKDARPCKE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:35273

[Term]
id: CHEBI:52260
name: rhod-2 dye
def: "An organic bromide salt that has formula C52H59BrN4O19." []
synonym: "Rhod-2 AM" RELATED [ChEBI:]
synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H59BrN4O19" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWXWZOWDWYQKBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:37929

[Term]
id: CHEBI:52273
name: carbocyanin DBTC
def: "An organic bromide salt that has formula C30H27BrN2S2." []
synonym: "3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide" RELATED [ChemIDplus:]
synonym: "4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide" RELATED [ChemIDplus:]
synonym: "Stains-all" RELATED [ChemIDplus:]
synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H27BrN2S2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPBRYMWMMKKRGC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:37960

[Term]
id: CHEBI:52780
name: X-rhod-1
def: "A fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle." []
synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H67BrN4O19" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPFIISQEADXBEO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655

[Term]
id: CHEBI:53233
name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide
def: "The bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium." []
synonym: "3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide" RELATED [ChEBI:]
synonym: "3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:]
synonym: "3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:]
synonym: "Methylthiazoletetrazolium" RELATED [ChemIDplus:]
synonym: "TMCHB" RELATED [ChemIDplus:]
synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMT Tetrazolium" RELATED [ChemIDplus:]
synonym: "MTT" RELATED [ChemIDplus:]
synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide" RELATED [IUPAC:]
synonym: "Thiazolyl blue" RELATED [ChemIDplus:]
synonym: "Thiazolyl Blue Monotetrazolium" RELATED [ChemIDplus:]
synonym: "Thiazolyl blue tetrazolium bromide" RELATED [ChemIDplus:]
synonym: "C18H16BrN5S" RELATED FORMULA [ChEBI:]
synonym: "[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZKSAVLVSZKNRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369

[Term]
id: CHEBI:9940
name: vecuronium bromide
def: "The bromide salt of a 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents." []
synonym: "vecuronii bromidum" RELATED INN [ChemIDplus:]
synonym: "1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate" RELATED [ChemIDplus:]
synonym: "bromuro de vecuronio" RELATED INN [ChemIDplus:]
synonym: "bromure de vecuronium" RELATED INN [ChemIDplus:]
synonym: "vecuronium bromide" RELATED INN [KEGG DRUG:]
synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H57N2O4.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C34H57BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEPSYABRBFXYIB-PWXDFCLTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:48369

[Term]
id: CHEBI:8885
name: rocuronium bromide
def: "The bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." []
synonym: "rocuronium bromide" RELATED INN [KEGG DRUG:]
synonym: "1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate" RELATED [ChemIDplus:]
synonym: "C32H53N2O4.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C32H53BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYTJKRAYGYRUJK-FMCCZJBLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:35273
relationship: has_parent_hydride CHEBI:28859

[Term]
id: CHEBI:3567
name: cetyltrimethylammonium bromide
alt_id: CHEBI:207931
def: "The bromide salt of cetyltrimethylammonium" []
synonym: "N-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "Trimethylhexadecylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ctmab" RELATED [ChemIDplus:]
synonym: "Palmityltrimethyl ammonium bromide" RELATED [ChemIDplus:]
synonym: "Cetrimide" RELATED [ChemIDplus:]
synonym: "hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium bromide" RELATED [ChemIDplus:]
synonym: "N-Cetyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "N-Hexadecyl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:]
synonym: "CTAB" RELATED [ChemIDplus:]
synonym: "Cee dee" RELATED [ChemIDplus:]
synonym: "Cetab" RELATED [ChemIDplus:]
synonym: "Bromure de cetrimonium" RELATED [ChemIDplus:]
synonym: "Trimethylcetylammonium bromide" RELATED [KEGG COMPOUND:]
synonym: "n-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "cetrimide" RELATED [ChEBI:]
synonym: "Cetrimonium bromide" RELATED [KEGG COMPOUND:]
synonym: "Bromat" RELATED [ChemIDplus:]
synonym: "Bromuro de cetrimonio" RELATED [ChemIDplus:]
synonym: "Cetyl trimethyl ammonium bromide" RELATED [ChemIDplus:]
synonym: "Centimide" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethylcetylammonium bromide" RELATED [ChemIDplus:]
synonym: "Cetrimonii bromidum" RELATED [ChemIDplus:]
synonym: "hexadecyltrimethylammonium bromide" RELATED [ChEMBL:]
synonym: "Hexadecyl-trimethyl-ammonium; bromide" RELATED [ChEMBL:]
synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H42BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZZYPRNAOMGNLH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:48369

[Term]
id: CHEBI:3744
name: clidinium bromide
def: "The bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." []
synonym: "(+-)-3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:]
synonym: "bromure de clidinium" RELATED INN [ChemIDplus:]
synonym: "1-methyl-3-(benziloyloxy)quinuclidinium bromide" RELATED [ChemIDplus:]
synonym: "quinuclidinol methylbromide, benzilate" RELATED [ChemIDplus:]
synonym: "3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:]
synonym: "clidinii bromidum" RELATED INN [ChemIDplus:]
synonym: "3-(2,2-diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide" RELATED [ChemIDplus:]
synonym: "clidinium bromide" RELATED INN [ChemIDplus:]
synonym: "bromuro de clidinio" RELATED INN [ChemIDplus:]
synonym: "3-(benziloyloxy)-1-methylquinuclidinium bromide" RELATED [ChemIDplus:]
synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26BrNO3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKEGFOKQMZHVOW-KUTGSRRKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:48369

[Term]
id: CHEBI:488385
name: alcuronium bromide
def: "The bromide salt of alcuronium." []
synonym: "diallylnortoxiferine dibromide" RELATED [ChEBI:]
synonym: "N,N'-diallylnortoxiferinium dibromide" RELATED [ChEBI:]
synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromuro de alcuronic" RELATED [ChEBI:]
synonym: "alcuronium dibromide" RELATED [ChEBI:]
synonym: "bromure d'alcuronium" RELATED [ChEBI:]
synonym: "C44H50Br2N4O2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXTUHNWXQLWICJ-GKLGUMFISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925

[Term]
id: CHEBI:55316
name: acetylcholine bromide
def: "The bromide salt of acetylcholine." []
synonym: "Pragmoline" RELATED [ChemIDplus:]
synonym: "bromoacetylcholine" RELATED [ChEBI:]
synonym: "Tonocholin B" RELATED [ChemIDplus:]
synonym: "(2-Acetoxyethyl)trimethylammonium bromide" RELATED [ChEBI:]
synonym: "N,N,N-Trimethyl-2-acetoxyethylammonium bromide" RELATED [ChemIDplus:]
synonym: "2-acetoxyethyltrimethylammonium bromide" RELATED [ChEBI:]
synonym: "Trimethyl(2-acetoxyethyl)ammonium bromide" RELATED [ChemIDplus:]
synonym: "Acetylcholine bromhydrate" RELATED [ChemIDplus:]
synonym: "2-acetoxy-N,N,N-trimethylethanaminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetoxyethyl-trimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "Acetylcholine hydrobromide" RELATED [ChemIDplus:]
synonym: "(2-hydroxyethyltrimethyl)ammonium bromide acetate" RELATED [ChEBI:]
synonym: "C7H16BrNO2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEHGKSPCAMLJDC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925

[Term]
id: CHEBI:55317
name: tetramethylammonium bromide
def: "The bromide salt of tetramethylammonium." []
synonym: "N,N,N-trimethylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetramethylammonium bromide" EXACT [ChemIDplus:]
synonym: "TMAB" RELATED [NIST Chemistry WebBook:]
synonym: "C4H12BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDFYFBUWEBINLX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925
is_a: CHEBI:35273

[Term]
id: CHEBI:55318
name: tetrapropylammonium bromide
def: "A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen." []
synonym: "N,N,N-tripropyl-1-propanaminium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-tripropylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-tripropyl-1-propanaminium bromide (1:1)" RELATED [ChemIDplus:]
synonym: "C12H28BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGQMOFGZRJUORO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925
is_a: CHEBI:35273

[Term]
id: CHEBI:346954
name: octyltrimethylammonium bromide
def: "A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion." []
synonym: "Octalone" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-octanaminium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyloctan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Octyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "C11H26BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCOHAFVJQZPUKF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925

[Term]
id: CHEBI:295756
name: decyltrimethylammonium bromide
def: "A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion." []
synonym: "DTAB" RELATED [ChemIDplus:]
synonym: "n-Decyltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyldecylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-decanaminium bromide" RELATED [ChemIDplus:]
synonym: "Trimethyldecylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyldecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H30BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLMFYJJFUUUCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925

[Term]
id: CHEBI:282662
name: dodecyltrimethylammonium bromide
def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." []
synonym: "DTAB" RELATED [ChemIDplus:]
synonym: "Trimethyldodecylammonium bromide" RELATED [ChemIDplus:]
synonym: "Dctab" RELATED [ChemIDplus:]
synonym: "Lauryltrimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "Trimethyllaurylammonium bromide" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyldodecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-Trimethyl-1-dodecanaminiuim bromide" RELATED [ChemIDplus:]
synonym: "Morpan D" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyldodecan-1-ammonium bromide" RELATED [ChemIDplus:]
synonym: "Laurtrimonium bromide" RELATED [ChemIDplus:]
synonym: "N-Lauryl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:]
synonym: "LTAB" RELATED [ChemIDplus:]
synonym: "C15H34BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJWSAJYUBXQQDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925

[Term]
id: CHEBI:179557
name: neostigmine bromide
alt_id: CHEBI:7515
def: "The bromide salt of neostigmine." []
synonym: "neostigmine bromide" RELATED INN [ChemIDplus:]
synonym: "neostigmini bromidum" RELATED INN [ChemIDplus:]
synonym: "Proserine bromide" RELATED [ChemIDplus:]
synonym: "3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide" RELATED [ChemIDplus:]
synonym: "Stigmanol bromide" RELATED [ChemIDplus:]
synonym: "Kirkstigmine bromide" RELATED [ChemIDplus:]
synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leostigmine bromide" RELATED [ChemIDplus:]
synonym: "Neostigmine methyl bromide" RELATED [ChemIDplus:]
synonym: "3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester" RELATED [ChemIDplus:]
synonym: "Eustigmin bromide" RELATED [ChemIDplus:]
synonym: "Neoserine bromide" RELATED [ChemIDplus:]
synonym: "Philostigmin bromide" RELATED [ChemIDplus:]
synonym: "Synstigmin bromide" RELATED [ChemIDplus:]
synonym: "(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate" RELATED [ChemIDplus:]
synonym: "bromure de neostigmine" RELATED INN [ChemIDplus:]
synonym: "bromuro de neostigmina" RELATED INN [ChemIDplus:]
synonym: "neo-Proserin" RELATED [ChEBI:]
synonym: "C12H19N2O2.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C12H19BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LULNWZDBKTWDGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925

[Term]
id: CHEBI:4391
name: demecarium bromide
def: "The methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure." []
synonym: "demecarii bromidum" RELATED INN [ChemIDplus:]
synonym: "3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromuro de demecario" RELATED INN [ChemIDplus:]
synonym: "decamethylenebis(N-methylcarbamic acid m-dimethylaminophenyl ester) bromomethylate" RELATED [ChemIDplus:]
synonym: "decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate)dimethobromide" RELATED [ChemIDplus:]
synonym: "(m-hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate)" RELATED [ChemIDplus:]
synonym: "bromure de demecarium" RELATED INN [ChemIDplus:]
synonym: "N,N'-bis(3-trimethylammoniumphenoxycarbonyl)-N,N'-dimethyldecamethylenediamine dibromide" RELATED [ChemIDplus:]
synonym: "demecarium bromide" RELATED INN [ChemIDplus:]
synonym: "C32H52Br2N4O4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHKBUDZECQDYBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925
is_a: CHEBI:23003

[Term]
id: CHEBI:61276
name: scopolamine methobromide
def: "A quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide." []
synonym: "(-)-(1S,3s,5R,6R,7S)-6,7-epoxy-8-methyl-3-[(S)-tropoyloxy]tropanium bromide" RELATED [ChEBI:]
synonym: "(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pamine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "N-methylhyoscine bromide" RELATED [DrugBank:]
synonym: "(-)-scopolamine methyl bromide" RELATED [ChemIDplus:]
synonym: "(S)-6beta,7beta-epoxy-8-methyl-3alpha-(-)-tropoyloxy-1alphaH,5alphaH-tromanium bromide" RELATED [ChemIDplus:]
synonym: "hyoscine methobromide" RELATED INN [KEGG DRUG:]
synonym: "N-methylscopolammonium bromide" RELATED [ChemIDplus:]
synonym: "(-)-scopolamine methobromide" RELATED [ChEBI:]
synonym: "scopolamine methyl bromide" RELATED [ChEBI:]
synonym: "methscopolamine bromide" RELATED [ChemIDplus:]
synonym: "methylscopolamine bromide" RELATED [ChemIDplus:]
synonym: "hyoscine methyl bromide" RELATED [ChemIDplus:]
synonym: "C18H24BrNO4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXYRUNPLKGGUJF-RAFJPFSSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22925

[Term]
id: CHEBI:7908
name: pancuronium bromide
def: "A bromide salt consisting of two bromide ions and one pancuronium dication." []
synonym: "pancuronii bromidum" RELATED INN [ChemIDplus:]
synonym: "bromuro de pancuronio" RELATED INN [ChemIDplus:]
synonym: "bromure de pancuronium" RELATED INN [ChemIDplus:]
synonym: "2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide" RELATED [ChemIDplus:]
synonym: "Mioblock" RELATED BRAND_NAME [DrugBank:]
synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide" RELATED [IUPAC:]
synonym: "Pavulon" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,17beta-diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide" RELATED [ChemIDplus:]
synonym: "pancuronium bromide" RELATED INN [ChemIDplus:]
synonym: "C35H60Br2N2O4" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPIJXCQZLFKBMV-YTGGZNJNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925

[Term]
id: CHEBI:63004
name: sodium bromide
def: "An inorganic sodium salt having chloride as the counterion." []
synonym: "Bromnatrium" RELATED [ChemIDplus:]
synonym: "Trisodium tribromide" RELATED [ChemIDplus:]
synonym: "Bromide salt of sodium" RELATED [ChemIDplus:]
synonym: "NaBr" RELATED [SUBMITTER:]
synonym: "BrNa" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHJLBTNAGRQEKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925
is_a: CHEBI:38702

[Term]
id: CHEBI:63042
name: lithium bromide
def: "A lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt." []
synonym: "lithium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lithium monobromide" RELATED [ChemIDplus:]
synonym: "BrLi" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH.Li/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMXOYNBUYSYVKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22925
is_a: CHEBI:35478

[Term]
id: CHEBI:16382
name: iodide
alt_id: CHEBI:49698
alt_id: CHEBI:14460
alt_id: CHEBI:5946
def: "A monoatomic iodine that has formula I." []
synonym: "iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "I(-)" RELATED [IUPAC:]
synonym: "iodine anion" RELATED [NIST Chemistry WebBook:]
synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IODIDE ION" RELATED [PDBeChem:]
synonym: "Iodide" EXACT [KEGG COMPOUND:]
synonym: "I-" RELATED [KEGG COMPOUND:]
synonym: "I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HI/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16042
is_a: CHEBI:36897
relationship: is_conjugate_base_of CHEBI:43451

[Term]
id: CHEBI:24858
name: iodide salt
synonym: "iodide salts" RELATED [ChEBI:]
synonym: "iodides" RELATED [ChEBI:]
is_a: CHEBI:33958
is_a: CHEBI:24860

[Term]
id: CHEBI:33167
name: sodium iodide
def: "A metal iodide salt with a Na(+) counterion." []
synonym: "Sodium monoiodide" RELATED [ChemIDplus:]
synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaI" RELATED [IUPAC:]
synonym: "INa" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HI.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVAUCKIRQBBSSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702
is_a: CHEBI:24858

[Term]
id: CHEBI:50356
name: organic iodide salt
synonym: "organic iodide salts" RELATED [ChEBI:]
is_a: CHEBI:24858
is_a: CHEBI:51069

[Term]
id: CHEBI:32038
name: pralidoxime iodide
def: "A pyridinium salt that has formula C7H9N2O.I." []
synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9N2O.I" RELATED FORMULA [KEGG DRUG:]
synonym: "C7H9IN2O" RELATED FORMULA [ChEBI:]
synonym: "[I-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNBVYCDYFJUNLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:50356

[Term]
id: CHEBI:4290
name: 1,1-dimethyl-4-phenylpiperazinium iodide
def: "A piperazinium salt that has formula C12H19N2.I." []
synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" RELATED [ChemIDplus:]
synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:]
synonym: "DMPP" RELATED [KEGG COMPOUND:]
synonym: "Dimethylphenylpiperazinium iodide" RELATED [KEGG COMPOUND:]
synonym: "DMPP iodide" RELATED [ChemIDplus:]
synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" RELATED [ChemIDplus:]
synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-].C[N+]1(C)CCN(CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFZJGFIKQCCLGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46848
is_a: CHEBI:35273
is_a: CHEBI:46849
is_a: CHEBI:50356

[Term]
id: CHEBI:37993
name: 1,1'-diethyl-2,2'-cyanine iodide
def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23IN2." []
synonym: "1,1'-diethyl-2,2'-diquinocyanine iodide" RELATED [ChemIDplus:]
synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:]
synonym: "diethylcyanine iodide" RELATED [ChemIDplus:]
synonym: "pseudoisocyanine iodide" RELATED [ChemIDplus:]
synonym: "1,1'-diethyl-2,2'-quinocyanine iodide" RELATED [ChemIDplus:]
synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMYRVMSXMHEDTL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38003
is_a: CHEBI:50356

[Term]
id: CHEBI:38007
name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide
def: "An organic iodide salt that has formula C17H21IN2." []
synonym: "2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:]
synonym: "pinaflavol" RELATED [ChemIDplus:]
synonym: "(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide" RELATED [ChemIDplus:]
synonym: "2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChemIDplus:]
synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMAXNNVXIBDEMV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:37995
name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide
def: "An organic iodide salt that has formula C17H21IN2." []
synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChEBI:]
synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:]
synonym: "C17H21IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N2.HI/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QALDEYCJTBAWJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:9704
name: tridihexethyl iodide
def: "An organic iodide salt that has formula C21H36NO.I." []
synonym: "iodure de tridihexethyl" RELATED INN [WHO MedNet:]
synonym: "ioduro de tridihexetilo" RELATED INN [WHO MedNet:]
synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Diethylamino-1-cyclohexyl-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:]
synonym: "tridihexethyli iodidum" RELATED INN [WHO MedNet:]
synonym: "3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide" RELATED [ChemIDplus:]
synonym: "tridihexethyl iodide" RELATED INN [WHO MedNet:]
synonym: "Trihexethyl iodide" RELATED [ChemIDplus:]
synonym: "Tridihexethyl iodide" EXACT [KEGG COMPOUND:]
synonym: "1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:]
synonym: "alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide" RELATED [ChemIDplus:]
synonym: "Propethonum iodide" RELATED [ChemIDplus:]
synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide" RELATED [ChemIDplus:]
synonym: "C21H36NO.I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFEDLMLHAGASHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:51222
name: YoYo-3
def: "An organic iodide salt that has formula C53H58I4N6O2." []
synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H58I4N6O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSBNEYNPYQFYNM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:51224
name: YoYo-1
def: "An organic iodide salt that has formula C49H58I4N6O2." []
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide" RELATED [ChemIDplus:]
synonym: "1,1'-((4,4,7,7-tetramethyl)-4,7-diazaundecamethylene)bis-4-(3-methyl-2,3-dihydro(benzo-1,3-oxazole)-2-methylidene)quinolinium tetraiodide" RELATED [ChemIDplus:]
synonym: "1,1'-(4,4,7,7-tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-oxazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N',N'-tetramethyl-N,N'-bis(3-(4-((3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium-1-yl)propyl)1,3-propanediaminium tetraiodide" RELATED [ChemIDplus:]
synonym: "C49H58I4N6O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRRMZXFOOGQMFA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:51225
name: Yo-Pro-1
def: "An unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." []
synonym: "YO-Pro-1" EXACT [ChemIDplus:]
synonym: "4-((3-methyl-2(3H)-benzoxazolylidene)methyl)-1-(3-(trimethylammonio)propyl)quinolinium diiodide" RELATED [ChemIDplus:]
synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H29IN3O" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULHRKLSNHXXJLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960
is_a: CHEBI:35273

[Term]
id: CHEBI:51240
name: propidium iodide
synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide" RELATED [ChemIDplus:]
synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "propidium diiodide" RELATED [ChemIDplus:]
synonym: "[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJMOSONTPMZWPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:51502
name: cryptocyanin
def: "An organic iodide salt that has formula C25H25N2.I." []
synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Diethyl-4,4'-carbocyanine iodide" RELATED [ChemIDplus:]
synonym: "1,1'-Diethyl-4,4'-quinocarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "Kryptocyanine" RELATED [ChemIDplus:]
synonym: "Cryptocyanine iodide" RELATED [ChemIDplus:]
synonym: "Kryptocyanine iodide" RELATED [ChemIDplus:]
synonym: "1,1'-Diethylquino-(4)-carbocyanine iodide" RELATED [ChemIDplus:]
synonym: "Cryptocyanine" RELATED [ChEBI:]
synonym: "Kryptocyanin" RELATED [ChemIDplus:]
synonym: "C25H25N2.I" RELATED FORMULA [ChemIDplus:]
synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEJANLKHJMMNQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:50356

[Term]
id: CHEBI:228275
name: dithiazanine iodide
alt_id: CHEBI:51900
alt_id: CHEBI:51606
def: "An organic iodide salt that has formula C23H23N2S2.I." []
synonym: "C5-thiacyanine" RELATED [ChEBI:]
synonym: "Thiadicarbocyanine (C5) dye" RELATED [ChEBI:]
synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide" RELATED [ChemIDplus:]
synonym: "3,3'-Diethyl-2,2'-thiadicarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "dithiazanine iodide" RELATED INN [WHO MedNet:]
synonym: "3,3'-Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "dithiazanini iodidum" RELATED INN [WHO MedNet:]
synonym: "Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "iodure de dithiazanine" RELATED INN [WHO MedNet:]
synonym: "ioduro de ditiazanina" RELATED INN [WHO MedNet:]
synonym: "3,3'-Diethyldithiacarbodicyanine iodide" RELATED [ChemIDplus:]
synonym: "3,3'-Diethylpentamethinethiacyanine iodide" RELATED [ChemIDplus:]
synonym: "3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide" RELATED [ChemIDplus:]
synonym: "C23H23N2S2.I" RELATED FORMULA [ChEBI:]
synonym: "C23H23N2S2.I" RELATED FORMULA [ChemIDplus:]
synonym: "[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQDKWZEUULFPX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37947

[Term]
id: CHEBI:51607
name: Yo-Pro-3
def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." []
synonym: "YO-PRO-3 iodide" RELATED [ChEBI:]
synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H31I2N3O" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVUUXEGAYWQURQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:50356
is_a: CHEBI:47704
is_a: CHEBI:37960
is_a: CHEBI:26513

[Term]
id: CHEBI:51600
name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide
def: "A pyridinium salt that has formula C16H19IN2." []
synonym: "2-(4-(dimethylamino)styryl)-1-methylpyridinium" RELATED [ChemIDplus:]
synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DASPI" RELATED [ChemIDplus:]
synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:]
synonym: "2M2PM" RELATED [ChemIDplus:]
synonym: "2-Di-1-ASP" RELATED [ChEBI:]
synonym: "2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide" RELATED [NIST Chemistry WebBook:]
synonym: "C16H19IN2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[I-].CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPOIQAIBZGSIDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:32876
is_a: CHEBI:50356

[Term]
id: CHEBI:51474
name: FUN-1
def: "Halogenated cyanine compound that binds nucleic acids." []
synonym: "2-chloro-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2-chloro-1-phenylquinolin-4(1H)-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H18ClIN2S" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSIFMINXCSHZPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:51878
name: BoBo-1
def: "An organic iodide salt that has formula C41H54I4N6S2." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H54I4N6S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYBKADJAOBUHAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:51882
name: BoBo-3
def: "An organic iodide salt that has formula C45H58I4N6S2." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H58I4N6S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIZZRDIAIPYKJZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:51898
name: C5-indocyanine
def: "A C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indodicarbocyanine (C5)dye" RELATED [ChEBI:]
synonym: "C5_DI (C5-di-indolenine)" RELATED [ChEBI:]
synonym: "C29H35N2.I" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWHSKYHCPUDDMY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37989

[Term]
id: CHEBI:51899
name: C5-oxacyanine
def: "A 1,3-benzoxazole that has formula C23H23IN2O2." []
synonym: "Oxadicarbocyanine (C5) dye" RELATED [ChEBI:]
synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23IN2O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLDZYSUDOQXJOU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
is_a: CHEBI:51548

[Term]
id: CHEBI:51901
name: C7-indocyanine
def: "A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "Indotricarbocyanine (C7) dye" RELATED [ChEBI:]
synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H37IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H37N2.HI/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2;/h9-23H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOCQTYXDGSDJGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:52033
name: diIC18(7) dye
def: "An organic iodide salt that has formula C63H101IN2." []
synonym: "1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide" RELATED [ChEBI:]
synonym: "DiR" RELATED [ChEBI:]
synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H101IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIOTPLALDYAEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:52718
name: Cy7 dye
def: "A C7-cyanine dye having differentially-substituted 2-indolyl units at each end." []
synonym: "1-(5-carboxypentyl)-2-[7-(1-ethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{7-[1-(5-carboxypentyl)-5-sulfo-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-ethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H34N2O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOPCOKFMJOYXHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:59529
name: omocianine
def: "A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end." []
synonym: "2-{4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-(2-sulfoethyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "omocianine" RELATED INN [ChemIDplus:]
synonym: "C28H30N2O12S4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVLPLZZIPHZCHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:51902
name: C7-oxacyanine
def: "A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25IN2O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZLDSPSTABQEQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
is_a: CHEBI:51548

[Term]
id: CHEBI:52024
name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide
def: "A pyridinium salt that has formula C46H79N2.I." []
synonym: "4-Di-16-ASP" RELATED [ChEBI:]
synonym: "DiA" RELATED [ChemIDplus:]
synonym: "4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide" RELATED [ChemIDplus:]
synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-{2-[4-(dihexadecylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:]
synonym: "DIASP" RELATED [ChemIDplus:]
synonym: "C46H79N2.I" RELATED FORMULA [ChemIDplus:]
synonym: "C46H79IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGZWUVVEWKKDQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:38188

[Term]
id: CHEBI:52781
name: C3-oxacyanine
alt_id: CHEBI:51894
alt_id: CHEBI:52034
def: "A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYA1 [3,3-diethyloxacarbo]" RELATED [ChEBI:]
synonym: "Oxacarbocyanine (C3)" RELATED [ChEBI:]
synonym: "DOCI dye" RELATED [ChEBI:]
synonym: "3,3'-Diethyloxacarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "C3-Oxacyanine" EXACT [ChEBI:]
synonym: "3,3'-Diethyl-2,2'-oxadicarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "C21H21IN2O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIZZUEJIOKEFFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960
is_a: CHEBI:51548

[Term]
id: CHEBI:52097
name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide
def: "An organic iodide salt that has formula C25H27Cl4IN4." []
synonym: "Bis(5,6-dichloro-1,3-diethyl-2-benzimidazole)trimethinecyanine iodide" RELATED [ChemIDplus:]
synonym: "JC-1" RELATED [ChemIDplus:]
synonym: "5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide" RELATED [ChemIDplus:]
synonym: "JC1 dye" RELATED [ChEBI:]
synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1',3,3'-Tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine iodide" RELATED [ChemIDplus:]
synonym: "C25H27Cl4IN4" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYNNIUVBDKICAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52098
name: JOJO-1 dye
def: "An organic iodide salt that has formula C47H56I4N8O2." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H56I4N8O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H56N8O2.4HI/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2;;;;/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUYSLLNKJLKJDL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:52103
name: LoLo-1 dye
def: "An organic iodide salt that has formula C47H54Br2I4N8S2." []
synonym: "LOLO-1 iodide" RELATED [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H54Br2I4N8S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTHOOPKJNUQDMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:52218
name: pinacyanol iodide
def: "An organic iodide salt that has formula C25H25IN2." []
synonym: "Pinacyanole" RELATED [ChemIDplus:]
synonym: "Sensitol Red" RELATED [ChemIDplus:]
synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbocyanine" RELATED [ChemIDplus:]
synonym: "C25H25IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWYZFXLSWMXLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52219
name: PoPo-1
def: "An organic iodide salt that has formula C41H54I4N6O2." []
synonym: "Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide" RELATED [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H54I4N6O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOLJGYHEBJNGBV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:52220
name: PoPo-3
def: "A PoPo-3(4+) that has formula C45H58I4N6O2." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H58I4N6O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYPIAQJSRPTNTI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
is_a: CHEBI:52888

[Term]
id: CHEBI:52237
name: Po-Pro-1
def: "An organic iodide salt that has formula C20H27I2N3O." []
synonym: "Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide" RELATED [ChEBI:]
synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27I2N3O" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBKMWMZYHZILHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52238
name: Po-Pro-3
def: "An organic iodide salt that has formula C22H29I2N3O." []
synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzoxazolium, 3-methyl-2-[3-[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]-1-propenyl]-, diiodide" RELATED [ChEBI:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29I2N3O" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZQJZBNARVNSLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52296
name: To-Pro-1
def: "A C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." []
synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H29I2N3S" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPXHITFUCHFTKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:52297
name: To-Pro-3
def: "An unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." []
synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H31I2N3S" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHNORJFCVHUPNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:52298
name: ToTo-1
def: "An organic iodide salt that has formula C49H58I4N6S2." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H58I4N6S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZZINWWGSYUHGU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960

[Term]
id: CHEBI:52299
name: ToTo-3
def: "An organic iodide salt that has formula C55H62I4N6S2." []
synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide" RELATED [ChemIDplus:]
synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H62I4N6S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHCARZIOVPWZCF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52694
name: C3-indocyanine
def: "A C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine iodide" RELATED [ChEBI:]
synonym: "Indocarbocyanine(C3)" RELATED [ChEBI:]
synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3-DI (C3-di-indolenine)" RELATED [ChEBI:]
synonym: "C27H33IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGRNGKUSEZTBMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356

[Term]
id: CHEBI:52771
name: 4-(4-diethylaminostyryl)-1-methylpyridinium iodide
def: "A pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." []
synonym: "4-(4-Diethylaminostyryl)-N-methylpyridinium iodide" RELATED [ChemIDplus:]
synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIPKWLIHFGTFQV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:32876
is_a: CHEBI:38188

[Term]
id: CHEBI:53235
name: poly(N-methyl-2-vinylpyridinium iodide)
def: "A polymer composed of repeating N-methyl-2-ethylpyridinium iodide units." []
synonym: "P2MVP" RELATED [SUBMITTER:]
synonym: "(C8H10IN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53245
is_a: CHEBI:50356
is_a: CHEBI:38188

[Term]
id: CHEBI:61324
name: 1,3-dimethylimidazolium iodide
def: "An organic iodide salt in which the cationic component is 1,3-dimethylimidazolium." []
synonym: "1,3-dimethyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylimidazole methiodide" RELATED [ChemIDplus:]
synonym: "C5H9IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].Cn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARSMIBSHEYKMJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:61335
name: 1-butyl-3-methylimidazolium iodide
def: "An organic iodide salt in which the cationic component is 1-butyl-3-methylimidazolium." []
synonym: "N-butyl-N'-methylimidazolium iodide" RELATED [ChEBI:]
synonym: "[bmim][I]" RELATED [ChEBI:]
synonym: "1-butyl-3-methyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].CCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XREPTGNZZKNFQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50356

[Term]
id: CHEBI:55320
name: ethyltrimethylammonium iodide
def: "A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion." []
synonym: "Iodure d'ethyl-trimethyl-ammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-Trimethylethanaminium iodide" RELATED [ChemIDplus:]
synonym: "Trimethylethylammonium iodide" RELATED [ChemIDplus:]
synonym: "C5H14IN" RELATED FORMULA [ChEBI:]
synonym: "[I-].CC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPEBBUBSCOELHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:24858

[Term]
id: CHEBI:59849
name: ecothiopate iodide
def: "The iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate." []
synonym: "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodure d'ecothiopate" RELATED INN [ChemIDplus:]
synonym: "(2-mercaptoethyl)trimethylammonium iodidie O,O-diethyl phosphorothioate" RELATED [ChEBI:]
synonym: "diethoxyphosphoryl-thiocholine iodide" RELATED [ChemIDplus:]
synonym: "2-[(diethoxyphosphinyl)thio]-N,N,N-trimethylethanaminium iodide" RELATED [ChEBI:]
synonym: "ioduro de ecotiopato" RELATED INN [ChemIDplus:]
synonym: "S-(2-(N,N,N-trimethylammonio)ethyl) O,O-diethylphosphorothiolate iodide" RELATED [ChemIDplus:]
synonym: "diethoxyphosphinylthiocholine iodide" RELATED [ChEBI:]
synonym: "S-(2-dimethylaminoethyl)-O,O-diethylphosphorothioate methiodide" RELATED [ChemIDplus:]
synonym: "ecothiopati iodidum" RELATED INN [ChemIDplus:]
synonym: "ecothiopate iodide" RELATED INN [KEGG DRUG:]
synonym: "S-beta-dimethylaminoethyl-O,O-diethylthionophosphate methiodide" RELATED [ChEBI:]
synonym: "O,O-diethyl S-2-trimethylammonium ethylphosphonothiolate iodide" RELATED [ChemIDplus:]
synonym: "N-(2-(diethoxyphosphinylthio)ethyl)trimethylammonium iodide" RELATED [ChemIDplus:]
synonym: "ecothiophate iodide" RELATED [ChemIDplus:]
synonym: "2-diethoxy-phosphinylthioethyl-trimethylammonium iodide" RELATED [ChemIDplus:]
synonym: "C9H23INO3PS" RELATED FORMULA [ChEBI:]
synonym: "[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVXQHPWHMXOFRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24858
is_a: CHEBI:35273

[Term]
id: CHEBI:63040
name: ammonium iodide
def: "The iodide salt of ammonia." []
synonym: "Ammoniumiodid" RELATED [ChEBI:]
synonym: "azanium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanium iodide" RELATED [SUBMITTER:]
synonym: "ammonium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4IN" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HI.H3N/h1H;1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKFWSNCTAHXBQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:24858

[Term]
id: CHEBI:30417
name: astatide
def: "An elemental astatine that has formula At." []
synonym: "At(-)" RELATED [IUPAC:]
synonym: "astatide" EXACT IUPAC_NAME [IUPAC:]
synonym: "astatide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/At/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDAZFUUMKCQRLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16042
is_a: CHEBI:37139
relationship: is_conjugate_base_of CHEBI:30418

[Term]
id: CHEBI:33958
name: halide salt
synonym: "halides" RELATED [ChEBI:]
synonym: "halide salts" RELATED [ChEBI:]
is_a: CHEBI:24866
is_a: CHEBI:37578

[Term]
id: CHEBI:46714
name: halide mineral
synonym: "halides" RELATED [ChEBI:]
synonym: "halide minerals" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:33958

[Term]
id: CHEBI:46713
name: fluorite
synonym: "Fluorit" RELATED [ChEBI:]
synonym: "fluorspar" RELATED [ChemIDplus:]
synonym: "Flussspat" RELATED [ChEBI:]
synonym: "CaF2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35437
is_a: CHEBI:46714

[Term]
id: CHEBI:38003
name: 1,1'-diethyl-2,2'-cyanine halide
synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium halide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37960
is_a: CHEBI:33958

[Term]
id: CHEBI:30030
name: auride(1-)
def: "An elemental gold that has formula Au." []
synonym: "Au(-)" RELATED [ChEBI:]
synonym: "auride" EXACT IUPAC_NAME [IUPAC:]
synonym: "auride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLBIBGCHGHXZDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:33970

[Term]
id: CHEBI:30166
name: boride(1-)
def: "A monoatomic boron that has formula B." []
synonym: "boride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boron anion" RELATED [NIST Chemistry WebBook:]
synonym: "B(-)" RELATED [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGLYHUVZMIRFNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:33610

[Term]
id: CHEBI:29435
name: carbide(1-)
def: "A monoatomic carbon that has formula C." []
synonym: "C(-)" RELATED [IUPAC:]
synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTNCBHBYULLTCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33419
is_a: CHEBI:33429

[Term]
id: CHEBI:33010
name: chromide(1-)
def: "A chromium ion that has formula Cr." []
synonym: "chromium anion" RELATED [NIST Chemistry WebBook:]
synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(-)" RELATED [IUPAC:]
synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAVSLMYESNIBIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:61310

[Term]
id: CHEBI:29104
name: kalide
def: "An elemental potassium that has formula K." []
synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K(-)" RELATED [IUPAC:]
synonym: "Potassium anion" RELATED [NIST Chemistry WebBook:]
synonym: "kalide" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[K-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWWOIRWVTCLRBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:37247

[Term]
id: CHEBI:30144
name: lithide
def: "A monoatomic monoanion that has formula Li." []
synonym: "lithide" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium anion" RELATED [NIST Chemistry WebBook:]
synonym: "Li(-)" RELATED [IUPAC:]
synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[Li-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSRVKRSRQFOUEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429

[Term]
id: CHEBI:29102
name: natride
def: "An elemental sodium that has formula Na." []
synonym: "sodium anion" RELATED [NIST Chemistry WebBook:]
synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(-)" RELATED [IUPAC:]
synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "natride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[Na-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVGHZEYNQYAORP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:37246

[Term]
id: CHEBI:30585
name: silicide(1-)
def: "An elemental silicon that has formula Si." []
synonym: "silicide(-I)" RELATED [IUPAC:]
synonym: "Si(-)" RELATED [IUPAC:]
synonym: "Silicon anion" RELATED [NIST Chemistry WebBook:]
synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJELPJZFDFLHEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:37763

[Term]
id: CHEBI:33469
name: phosphide(1-)
def: "A monoatomic phosphorus that has formula P." []
synonym: "phosphorus anion" RELATED [NIST Chemistry WebBook:]
synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(-)" RELATED [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFZANLXOAFSSGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33466
is_a: CHEBI:33429

[Term]
id: CHEBI:33496
name: rubidide
def: "A rubidium molecular entity that has formula Rb." []
synonym: "rubidide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidide" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb(-)" RELATED [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rb/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKTONJJWIAOTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37126
is_a: CHEBI:33429

[Term]
id: CHEBI:33503
name: francide
def: "A francium molecular entity that has formula Fr." []
synonym: "francide" EXACT IUPAC_NAME [IUPAC:]
synonym: "francide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr(-)" RELATED [IUPAC:]
synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[Fr-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fr/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZUSFFYFNBTCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37129
is_a: CHEBI:33429

[Term]
id: CHEBI:37130
name: caeside
def: "A caesium molecular entity that has formula Cs." []
synonym: "caeside(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd(-)" RELATED [IUPAC:]
synonym: "caeside" EXACT IUPAC_NAME [IUPAC:]
synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cs/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFFJFSFVERDMBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33429
is_a: CHEBI:37128

[Term]
id: CHEBI:37254
name: zincide
def: "A zinc ion that has formula Zn." []
synonym: "zincide" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc anion" RELATED [NIST Chemistry WebBook:]
synonym: "Zn(-)" RELATED [IUPAC:]
synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(1-)" RELATED [ChemIDplus:]
synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFLZNUWLGDSEQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27365
is_a: CHEBI:33429

[Term]
id: CHEBI:50086
name: monoatomic tetraanion
synonym: "monoatomic tetraanions" RELATED [ChEBI:]
synonym: "[*-4]" RELATED SMILES [ChEBI:]
is_a: CHEBI:23905

[Term]
id: CHEBI:30556
name: germide(4-)
def: "A monoatomic tetraanion that has formula Ge." []
synonym: "germide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge(4-)" RELATED [IUPAC:]
synonym: "germide" RELATED [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge-4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ge/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDUHXLSMNANTJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50086
is_a: CHEBI:50087

[Term]
id: CHEBI:23906
name: monoatomic cation
synonym: "monoatomic cations" RELATED [ChEBI:]
is_a: CHEBI:24867
is_a: CHEBI:36916

[Term]
id: CHEBI:30412
name: monoatomic dication
alt_id: CHEBI:4665
alt_id: CHEBI:23856
synonym: "divalent cation" RELATED [UniProt:]
synonym: "monoatomic dications" RELATED [ChEBI:]
synonym: "Divalent cation" RELATED [KEGG COMPOUND:]
synonym: "divalent inorganic cations" RELATED [ChEBI:]
synonym: "[*++]" RELATED SMILES [ChEBI:]
is_a: CHEBI:23906

[Term]
id: CHEBI:33316
name: helium(2+)
def: "A monoatomic helium that has formula He." []
synonym: "helium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He(2+)" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33315
is_a: CHEBI:30412

[Term]
id: CHEBI:30216
name: alpha-particle
def: "Nucleus of the (4)He atom." []
synonym: "alpha-particle" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-particle" EXACT [IUPAC:]
synonym: "alpha" RELATED [IUPAC:]
synonym: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4)He(2+)" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[4He++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/q+2/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33252
is_a: CHEBI:33316

[Term]
id: CHEBI:30219
name: helium-4 atom
def: "The stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium." []
synonym: "helium-4" RELATED [ChEBI:]
synonym: "(4)He" RELATED [IUPAC:]
synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4)2He" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[4He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30217

[Term]
id: CHEBI:30220
name: helion
def: "Nucleus of the (3)He atom." []
synonym: "(3)He(2+)" RELATED [IUPAC:]
synonym: "helion" EXACT IUPAC_NAME [IUPAC:]
synonym: "h" RELATED [IUPAC:]
synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[3He++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/q+2/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33252
is_a: CHEBI:33316

[Term]
id: CHEBI:30218
name: helium-3 atom
def: "The stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium." []
synonym: "(3He)helium" RELATED [ChemIDplus:]
synonym: "helium-3" RELATED [ChEBI:]
synonym: "(3)He" RELATED [IUPAC:]
synonym: "(3)2He" RELATED [IUPAC:]
synonym: "helium, isotope of mass 3" RELATED [ChemIDplus:]
synonym: "helium-3" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[3He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30217

[Term]
id: CHEBI:37136
name: barium(2+)
alt_id: CHEBI:34552
alt_id: CHEBI:32593
alt_id: CHEBI:49494
def: "A barium cation that has formula Ba." []
synonym: "Ba(2+)" RELATED [UniProt:]
synonym: "Ba2+" RELATED [KEGG COMPOUND:]
synonym: "Barium" RELATED [KEGG COMPOUND:]
synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba(2+)" RELATED [IUPAC:]
synonym: "BARIUM ION" RELATED [PDBeChem:]
synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ba++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDFCIPNJCBUZJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39125
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:48775
name: cadmium(2+)
alt_id: CHEBI:48773
alt_id: CHEBI:3290
def: "A cadmium cation that has formula Cd." []
synonym: "Cd(2+)" RELATED [UniProt:]
synonym: "CADMIUM ION" RELATED [PDBeChem:]
synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus:]
synonym: "Cd2+" RELATED [KEGG COMPOUND:]
synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd(2+)" RELATED [IUPAC:]
synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cd++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLZRMCYVCSSEQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:63063
is_a: CHEBI:30412

[Term]
id: CHEBI:33006
name: chromium(2+)
def: "A chromium cation that has formula Cr." []
synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromous ion" RELATED [ChemIDplus:]
synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(2+)" RELATED [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZEDIBTVIIJELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:33516
is_a: CHEBI:60240

[Term]
id: CHEBI:49588
name: europium(2+)
alt_id: CHEBI:49587
alt_id: CHEBI:32997
def: "A divalent metal cation that has formula Eu." []
synonym: "EUROPIUM ION" RELATED [PDBeChem:]
synonym: "europium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "europium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "europium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eu(2+)" RELATED [IUPAC:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Eu/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGVUQZZTJGLWJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:30549
name: germanium(2+)
def: "A divalent metal cation that has formula Ge." []
synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge(2+)" RELATED [IUPAC:]
synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ge/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMJFOQOIQKIVNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:49807
name: lead(2+)
alt_id: CHEBI:30179
alt_id: CHEBI:49804
def: "A lead cation that has formula Pb." []
synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pb(2+)" RELATED [IUPAC:]
synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus:]
synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LEAD (II) ION" RELATED [PDBeChem:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVPVRDXYQKGNMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60252
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:31767
name: lead diacetate
def: "A lead coordination entity that has formula 2C2H3O2.Pb." []
synonym: "Bleidiacetat" RELATED [ChEBI:]
synonym: "Bleidiazetat" RELATED [ChEBI:]
synonym: "lead diacetate" EXACT [ChemIDplus:]
synonym: "lead acetate" RELATED [ChemIDplus:]
synonym: "lead acetate (anhydrous)" RELATED [ChemIDplus:]
synonym: "Blei(II)-azetat" RELATED [ChEBI:]
synonym: "salt of Saturn" RELATED [ChEBI:]
synonym: "Bleizucker" RELATED [ChEBI:]
synonym: "sugar of lead" RELATED [ChemIDplus:]
synonym: "plumbous acetate" RELATED [ChemIDplus:]
synonym: "lead(2+) acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(II) acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(acetato-kappa(2)O,O')lead" EXACT IUPAC_NAME [IUPAC:]
synonym: "2C2H3O2.Pb" RELATED FORMULA [KEGG DRUG:]
synonym: "C4H6O4Pb" RELATED FORMULA [ChEBI:]
synonym: "CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUWSLQUAAYEZAF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37185

[Term]
id: CHEBI:33112
name: lead diacetate trihydrate
def: "A lead coordination entity that has formula C4H12O7Pb." []
synonym: "lead diacetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead acetate trihydrate" RELATED [ChemIDplus:]
synonym: "lead(II) acetate trihydrate" RELATED [ChemIDplus:]
synonym: "lead diacetate trihydrate" EXACT [ChemIDplus:]
synonym: "C4H12O7Pb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCEUZMYFCCOOQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:37185

[Term]
id: CHEBI:30475
name: tin(2+)
def: "A divalent metal cation that has formula Sn." []
synonym: "Sn(2+)" RELATED [IUPAC:]
synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus:]
synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUTCEZPPWBHGIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:30691
name: osmium(2+)
def: "A divalent metal cation that has formula Os." []
synonym: "osmium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os(2+)" RELATED [IUPAC:]
synonym: "osmium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Os/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQZFZDIZKWNWFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:49832
name: platinum(2+)
alt_id: CHEBI:29787
alt_id: CHEBI:49831
def: "A divalent metal cation that has formula Pt." []
synonym: "platinum, ion (Pt2+)" RELATED [ChemIDplus:]
synonym: "platinum(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt(2+)" RELATED [IUPAC:]
synonym: "PLATINUM (II) ION" RELATED [PDBeChem:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pt/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRGDZIGMBDGFTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:30686
name: ruthenium(2+)
def: "A divalent metal cation that has formula Ru." []
synonym: "Ruthenium, ion(2+)" RELATED [ChemIDplus:]
synonym: "ruthenium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru(2+)" RELATED [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ru/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAYGSLOSTXKUBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:32993
name: uranium(2+)
def: "An uranium cation that has formula U." []
synonym: "uranium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "U(2+)" RELATED [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=APTCBRLTBRHWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:33500
is_a: CHEBI:60240

[Term]
id: CHEBI:33004
name: vanadium(2+)
def: "A vanadium cation that has formula V." []
synonym: "V(2+)" RELATED [IUPAC:]
synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(2+), ion" RELATED [ChemIDplus:]
synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLSRSXLJVJVBIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:35172
is_a: CHEBI:60240

[Term]
id: CHEBI:49978
name: yttrium(2+)
alt_id: CHEBI:33334
alt_id: CHEBI:49977
def: "A divalent metal cation that has formula Y." []
synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Y(2+)" RELATED [ChEBI:]
synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "YTTRIUM ION" RELATED [PDBeChem:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Y/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAJPZYFHSCFBCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:35104
name: strontium(2+)
alt_id: CHEBI:34982
alt_id: CHEBI:49891
alt_id: CHEBI:33514
def: "A strontium cation that has formula Sr." []
synonym: "Sr(2+)" RELATED [UniProt:]
synonym: "Strontium" RELATED [KEGG COMPOUND:]
synonym: "Sr2+" RELATED [KEGG COMPOUND:]
synonym: "STRONTIUM ION" RELATED [PDBeChem:]
synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sr(2+)" RELATED [IUPAC:]
synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Sr++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sr/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWYYWQHXAPXYMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39129
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:30502
name: beryllium(2+)
def: "A beryllium cation that has formula Be." []
synonym: "beryllium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be(2+)" RELATED [IUPAC:]
synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWOSZCQLSAMRQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30412
is_a: CHEBI:39132
is_a: CHEBI:60240

[Term]
id: CHEBI:53473
name: beryllium sulfate
def: "A compound of beryllium and sulfate in which the ratio of beryllium (in the +2 oxidation state) to sulfate is 1:1." []
synonym: "Beryllium sulfate" EXACT [ChemIDplus:]
synonym: "beryllium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeSO4" RELATED [NIST Chemistry WebBook:]
synonym: "Beryllium sulphate" RELATED [ChemIDplus:]
synonym: "BeO4S" RELATED FORMULA [ChEBI:]
synonym: "[Be++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQHXBDOEECKORE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:53502
name: beryllium sulfate tetrahydrate
def: "A hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and  water moieties in the ratio 1:1:4." []
synonym: "Beryllium sulfate tetrahydrate" EXACT [ChemIDplus:]
synonym: "beryllium sulfate tetrahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Beryllium sulphate tetrahydrate" RELATED [ChemIDplus:]
synonym: "Beryllium sulfate, tetrahydrate (1:1:4)" RELATED [ChemIDplus:]
synonym: "Beryllium monosulfate tetrahydrate" RELATED [ChemIDplus:]
synonym: "beryllium sulfate--water (1/4)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH8O8S" RELATED FORMULA [ChEBI:]
synonym: "[Be++].O.O.O.O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIMYTQPLZWDZFE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:37286
name: gadolinium(2+)
def: "An elemental gadolinium that has formula Gd." []
synonym: "gadolinium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd(2+)" RELATED [IUPAC:]
synonym: "gadolinium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Gd/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVTDZAPQOTUWGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37285
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:37317
name: lanthanum(2+)
def: "A lanthanum molecular entity that has formula La." []
synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "La(2+)" RELATED [IUPAC:]
synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/La/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRFPZGRQQKMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37215
is_a: CHEBI:30412
is_a: CHEBI:60240

[Term]
id: CHEBI:60871
name: selenium(2+)
def: "The selenium ion with two positive charges." []
synonym: "Se2+" RELATED [SUBMITTER:]
synonym: "selenium dication" RELATED [ChEBI:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[Se++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4Se/h1H4/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZZGESKVVWXPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60250
is_a: CHEBI:30412

[Term]
id: CHEBI:29108
name: calcium(2+)
alt_id: CHEBI:22988
alt_id: CHEBI:48760
alt_id: CHEBI:3308
def: "A calcium cation that has formula Ca." []
synonym: "calcium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:]
synonym: "Ca(2+)" RELATED [UniProt:]
synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CALCIUM ION" RELATED [PDBeChem:]
synonym: "Ca2+" RELATED [KEGG COMPOUND:]
synonym: "Ca(2+)" RELATED [IUPAC:]
synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ca++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHPQYMZQTOCNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39123
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:18420
name: magnesium(2+)
alt_id: CHEBI:6635
alt_id: CHEBI:25112
alt_id: CHEBI:13379
alt_id: CHEBI:49736
def: "A magnesium cation that has formula Mg." []
synonym: "magnesium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:]
synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus:]
synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg2+" RELATED [KEGG COMPOUND:]
synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg(2+)" RELATED [IUPAC:]
synonym: "MAGNESIUM ION" RELATED [PDBeChem:]
synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mg++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLVVSXFLKOJNIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39127
is_a: CHEBI:60240
is_a: CHEBI:30412

[Term]
id: CHEBI:48828
name: cobalt(2+)
alt_id: CHEBI:48827
alt_id: CHEBI:23337
def: "A cobalt cation that has formula Co." []
synonym: "Co(2+)" RELATED [UniProt:]
synonym: "COBALT (II) ION" RELATED [PDBeChem:]
synonym: "cobalt(II) cation" RELATED [ChEBI:]
synonym: "Co2+" RELATED [ChEBI:]
synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(2+) ion" RELATED [ChEBI:]
synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobaltous ion" RELATED [ChEBI:]
synonym: "Co" RELATED FORMULA [ChEBI:]
synonym: "[Co++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLJKHNWPARRRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:23336
is_a: CHEBI:30412

[Term]
id: CHEBI:53470
name: cobalt(2+) sulfate
def: "A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1." []
synonym: "Cobalt monosulfate" RELATED [ChemIDplus:]
synonym: "cobalt(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt Brown" RELATED [ChemIDplus:]
synonym: "Cobalt sulfate" RELATED [ChemIDplus:]
synonym: "CoSO4" RELATED [ChemIDplus:]
synonym: "Cobaltous sulfate" RELATED [ChemIDplus:]
synonym: "Cobalt(II) sulfate" RELATED [ChemIDplus:]
synonym: "Cobalt (2+) sulfate" RELATED [NIST Chemistry WebBook:]
synonym: "CoO4S" RELATED FORMULA [ChEBI:]
synonym: "[Co++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTVIXTQDYHMGHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:29036
name: copper(2+)
alt_id: CHEBI:23380
alt_id: CHEBI:20882
alt_id: CHEBI:49550
def: "A copper cation that has formula Cu." []
synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus:]
synonym: "Cu(2+)" RELATED [UniProt:]
synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(II) cation" RELATED [ChEBI:]
synonym: "cupric ion" RELATED [ChEBI:]
synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu2+" RELATED [ChEBI:]
synonym: "Cu(II)" RELATED [ChEBI:]
synonym: "COPPER (II) ION" RELATED [PDBeChem:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPVYNHNXODAKFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:23378
is_a: CHEBI:30412

[Term]
id: CHEBI:23414
name: copper(2+) sulfate
def: "A metal sulfate compound having copper(2+) as the counterion." []
synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper sulfate" RELATED [ChemIDplus:]
synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus:]
synonym: "CuSO4" RELATED [IUPAC:]
synonym: "Cupric sulfate" RELATED [ChemIDplus:]
synonym: "CuO4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARUVKPQLZAKDPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:31440
name: copper(2+) sulfate pentahydrate
alt_id: CHEBI:370227
def: "The pentahydrate of copper(2+) sulfate." []
synonym: "CuSO4.5H2O" RELATED [IUPAC:]
synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cupric sulfate pentahydrate" RELATED [ChemIDplus:]
synonym: "copper(II) sulfate, pentahydrate" RELATED [ChemIDplus:]
synonym: "Cupric sulfate" RELATED [KEGG COMPOUND:]
synonym: "copper(2+) sulfate (1:1) pentahydrate" RELATED [ChemIDplus:]
synonym: "copper(2+) sulfate pentahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CuSO4" RELATED [ChEMBL:]
synonym: "O4S.Cu.5H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CuO4S.5H2O" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZCCFEFSEZPSOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:51336

[Term]
id: CHEBI:121741
name: copper sulphate(5.H2O)
is_a: CHEBI:51336

[Term]
id: CHEBI:29033
name: iron(2+)
alt_id: CHEBI:34754
alt_id: CHEBI:13321
alt_id: CHEBI:24876
alt_id: CHEBI:13319
alt_id: CHEBI:21129
alt_id: CHEBI:49599
def: "An iron cation that has formula Fe." []
synonym: "iron ion(2+)" RELATED [ChemIDplus:]
synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(2+)" RELATED [UniProt:]
synonym: "Fe2+" RELATED [KEGG COMPOUND:]
synonym: "Fe(II)" RELATED [KEGG COMPOUND:]
synonym: "Ferrous ion" RELATED [KEGG COMPOUND:]
synonym: "Iron(2+)" EXACT [KEGG COMPOUND:]
synonym: "FE (II) ION" RELATED [PDBeChem:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWYNVVGOOAEACU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:24875
is_a: CHEBI:30412

[Term]
id: CHEBI:29035
name: manganese(2+)
alt_id: CHEBI:49749
alt_id: CHEBI:25156
alt_id: CHEBI:21435
def: "A manganese cation that has formula Mn." []
synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(II)" RELATED [ChemIDplus:]
synonym: "Mn(2+)" RELATED [UniProt:]
synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus:]
synonym: "manganous ion" RELATED [ChemIDplus:]
synonym: "MANGANESE (II) ION" RELATED [PDBeChem:]
synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAEMQWOKJMHJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:30412
is_a: CHEBI:25155

[Term]
id: CHEBI:16793
name: mercury(2+)
alt_id: CHEBI:5714
alt_id: CHEBI:13370
alt_id: CHEBI:25200
alt_id: CHEBI:49640
alt_id: CHEBI:25199
def: "A mercury cation that has formula Hg." []
synonym: "Hg(2+)" RELATED [IUPAC:]
synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg2+" RELATED [KEGG COMPOUND:]
synonym: "mercury(II)" RELATED [ChEBI:]
synonym: "MERCURY (II) ION" RELATED [PDBeChem:]
synonym: "mercuric ion" RELATED [ChEBI:]
synonym: "mercury(II) cation" RELATED [ChEBI:]
synonym: "mercury(2+) ion" RELATED [ChEBI:]
synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQPIGGFYSBELGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:25197
is_a: CHEBI:30412

[Term]
id: CHEBI:49786
name: nickel(2+)
alt_id: CHEBI:49785
alt_id: CHEBI:25517
def: "An ion of nickel carrying a double positive charge." []
synonym: "Ni(2+)" RELATED [UniProt:]
synonym: "NICKEL (II) ION" RELATED [PDBeChem:]
synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus:]
synonym: "nickelous ion" RELATED [ChEBI:]
synonym: "Ni2+" RELATED [KEGG COMPOUND:]
synonym: "Ni(2+)" RELATED [IUPAC:]
synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEQPNABPJHWNSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:25516
is_a: CHEBI:30412

[Term]
id: CHEBI:53001
name: nickel sulfate
def: "A metal sulfate compound having nickel(2+) as the counterion." []
synonym: "Nickel sulfate" EXACT [ChemIDplus:]
synonym: "nickel(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel sulfate(1:1)" RELATED [ChemIDplus:]
synonym: "Nickel sulphate" RELATED [ChemIDplus:]
synonym: "NiSO4" RELATED [IUPAC:]
synonym: "Nickel(II) sulfate (1:1)" RELATED [ChemIDplus:]
synonym: "nickel(II) sulfate" RELATED [IUPAC:]
synonym: "NiO4S" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGQLOGILCSXPEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:53437
name: nickel sulfate hexahydrate
def: "The hexahydrate of nickel sulfate." []
synonym: "nickel(2+) sulfate--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel sulfate hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel sulphate hexahydrate" RELATED [ChemIDplus:]
synonym: "Nickel(2+) sulfate hexahydrate" RELATED [ChemIDplus:]
synonym: "Nickelous sulfate hexahydrate" RELATED [ChemIDplus:]
synonym: "Nickel(II) sulfate hexahydrate" RELATED [ChemIDplus:]
synonym: "Nickel monosulfate hexahydrate" RELATED [ChemIDplus:]
synonym: "NiO4S.6H2O" RELATED FORMULA [ChEBI:]
synonym: "H12NiO10S" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRIWRJBSCGCBID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53504
name: nickel sulfate heptahydrate
def: "A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7." []
synonym: "Nickel(2+) sulfate heptahydrate" RELATED [ChemIDplus:]
synonym: "Nickelous sulfate heptahydrate" RELATED [ChemIDplus:]
synonym: "Nickel(II) sulfate heptahydrate" RELATED [ChemIDplus:]
synonym: "nickel(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H14NiO11S" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGKAGKFVPCOHQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:29105
name: zinc(2+)
alt_id: CHEBI:49982
alt_id: CHEBI:49972
alt_id: CHEBI:27368
alt_id: CHEBI:10113
def: "A zinc cation that has formula Zn." []
synonym: "Zn(2+)" RELATED [UniProt:]
synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus:]
synonym: "ZINC ION" RELATED [PDBeChem:]
synonym: "Zn2+" RELATED [KEGG COMPOUND:]
synonym: "Zn(2+)" RELATED [IUPAC:]
synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc cation" RELATED [IUPAC:]
synonym: "Zn(II)" RELATED [KEGG COMPOUND:]
synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Zn++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTFCDOFLOPIGGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60240
is_a: CHEBI:63056
is_a: CHEBI:30412

[Term]
id: CHEBI:25213
name: metal cation
synonym: "metal cation" EXACT [UniProt:]
synonym: "metal cations" RELATED [ChEBI:]
is_a: CHEBI:23906
is_a: CHEBI:36915

[Term]
id: CHEBI:33504
name: alkali metal cation
synonym: "alkali metal cations" RELATED [ChEBI:]
is_a: CHEBI:25213

[Term]
id: CHEBI:49713
name: lithium(1+)
alt_id: CHEBI:49711
alt_id: CHEBI:30143
def: "An alkali metal cation that has formula Li." []
synonym: "Li(+)" RELATED [UniProt:]
synonym: "LITHIUM ION" RELATED [PDBeChem:]
synonym: "Li(+)" RELATED [IUPAC:]
synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus:]
synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium cation" RELATED [NIST Chemistry WebBook:]
synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium, ion" RELATED [NIST Chemistry WebBook:]
synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[Li+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBBGRARXTFLTSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60242
is_a: CHEBI:25414
is_a: CHEBI:33504

[Term]
id: CHEBI:53474
name: lithium sulfate
def: "A metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1." []
synonym: "dilithium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lithium sulfate" EXACT [KEGG DRUG:]
synonym: "Lithium sulphate" RELATED [ChemIDplus:]
synonym: "Lithiophor" RELATED [NIST Chemistry WebBook:]
synonym: "Dilthium sulfate" RELATED [NIST Chemistry WebBook:]
synonym: "Li2SO4" RELATED [NIST Chemistry WebBook:]
synonym: "Li2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=INHCSSUBVCNVSK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:29101
name: sodium(1+)
alt_id: CHEBI:26717
alt_id: CHEBI:49766
alt_id: CHEBI:9175
def: "A monoatomic monocation obtained from sodium." []
synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(+)" RELATED [UniProt:]
synonym: "SODIUM ION" RELATED [PDBeChem:]
synonym: "Na+" RELATED [KEGG COMPOUND:]
synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(+)" RELATED [IUPAC:]
synonym: "Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKNQFGJONOIPTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33504
is_a: CHEBI:37246
is_a: CHEBI:60242
is_a: CHEBI:25414

[Term]
id: CHEBI:26714
name: sodium salt
def: "Any alkali metal salt having sodium(1+) as the cation." []
synonym: "Natriumsalze" RELATED [ChEBI:]
synonym: "Natriumsalz" RELATED [ChEBI:]
synonym: "sodium salts" RELATED [ChEBI:]
is_a: CHEBI:26712
is_a: CHEBI:35479

[Term]
id: CHEBI:37586
name: sodium phosphate
synonym: "sodium phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus:]
synonym: "sodium orthophosphate" RELATED [ChemIDplus:]
synonym: "sodium phosphates" RELATED [ChEBI:]
synonym: "sodium salt of phosphoric acid" RELATED [ChemIDplus:]
is_a: CHEBI:24838
is_a: CHEBI:26714

[Term]
id: CHEBI:37585
name: sodium dihydrogenphosphate
def: "A sodium phosphate that has formula H2NaO4P." []
synonym: "monosodium phosphate" RELATED [ChemIDplus:]
synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, monosodium salt" RELATED [ChemIDplus:]
synonym: "sodium phosphate, monobasic" RELATED [ChemIDplus:]
synonym: "NaH2PO4" RELATED [IUPAC:]
synonym: "sodium dihydrogen phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "sodium phosphate monobasic anhydrous" RELATED [ChemIDplus:]
synonym: "H2NaO4P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJPJDKMHJJGVTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37586

[Term]
id: CHEBI:34683
name: disodium hydrogenphosphate
def: "A sodium phosphate that has formula HNa2O4P." []
synonym: "disodium monohydrogen phosphate" RELATED [ChemIDplus:]
synonym: "Disodium phosphate" RELATED [KEGG COMPOUND:]
synonym: "disodium hydrogen phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2HPO4" RELATED [ChEBI:]
synonym: "disodium acid orthophosphate" RELATED [ChemIDplus:]
synonym: "Dibasic sodium phosphate" RELATED [KEGG COMPOUND:]
synonym: "HNa2O4P" RELATED FORMULA [ChEBI:]
synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNIILDVGGAEEIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37586

[Term]
id: CHEBI:37583
name: trisodium phosphate
def: "A sodium phosphate that has formula Na3O4P." []
synonym: "tribasic sodium orthophosphate" RELATED [ChemIDplus:]
synonym: "sodium phosphate, tribasic" RELATED [ChemIDplus:]
synonym: "sodium orthophosphate" RELATED [ChemIDplus:]
synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "tertiary sodium phosphate" RELATED [ChemIDplus:]
synonym: "tertiaeres Natriumphosphat(V)" RELATED [ChEBI:]
synonym: "tribasic sodium phosphate" RELATED [ChemIDplus:]
synonym: "Na3PO4" RELATED [IUPAC:]
synonym: "Trinatriumphosphat" RELATED [ChemIDplus:]
synonym: "phosphoric acid trisodium salt" RELATED [ChemIDplus:]
synonym: "Na3O4P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYFMWSXOAZQYPI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37586

[Term]
id: CHEBI:38700
name: organic sodium salt
synonym: "organic sodium salts" RELATED [ChEBI:]
synonym: "organic sodium salt" EXACT [ChEBI:]
is_a: CHEBI:26714
is_a: CHEBI:24868

[Term]
id: CHEBI:29377
name: sodium carbonate
def: "A carbonate salt that has formula CNa2O3." []
synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2CO3" RELATED [IUPAC:]
synonym: "Natriumkarbonat" RELATED [ChEBI:]
synonym: "disodium carbonate" RELATED [NIST Chemistry WebBook:]
synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNa2O3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDBYLPFSWZWCQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:46721

[Term]
id: CHEBI:35863
name: monosodium aurothiomalate
def: "An organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion." []
synonym: "sodium [2-(sulfanyl-kappaS)butanedioato(2-)]aurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4AuNaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OC(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTEMOXGFFHXNNS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:38700

[Term]
id: CHEBI:5516
name: sodium aurothiomalate
def: "A variable mixture of the mono- and di-sodium salts of aurothiomalic acid." []
synonym: "Myochrysine (TN)" RELATED [KEGG DRUG:]
synonym: "Gold sodium thiomalate" RELATED [KEGG DRUG:]
synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:]
is_a: CHEBI:33971
is_a: CHEBI:38700

[Term]
id: CHEBI:38699
name: sodium fluoroacetate
def: "An organic sodium salt that has formula C2H2FNaO2." []
synonym: "sodium monofluoroacetate" RELATED [ChemIDplus:]
synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus:]
synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumfluoracetat" RELATED [ChemIDplus:]
synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]C(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGFYQVQAXANWJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:35864
name: disodium aurothiomalate
def: "An organic monosodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion." []
synonym: "Na2[Au(thiomalate)]" RELATED [ChEBI:]
synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium thiomalato-S-gold(I)" RELATED [ChEBI:]
synonym: "gold sodium thiomalate" RELATED [ChEBI:]
synonym: "sodium aurothiomalate" RELATED [ChEBI:]
synonym: "disodium thiomalato-S-aurate(I)" RELATED [ChEBI:]
synonym: "sodium aurum(I) thiomalate" RELATED [ChEBI:]
synonym: "[(1,2-dicarboxyethyl)thio]gold disodium salt" RELATED [ChEBI:]
synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXIHRIQNJCRFQX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:38700

[Term]
id: CHEBI:22868
name: bile salt
def: "A sodium salt of the conjugate of any bile acid with either glycine or taurine." []
synonym: "bile salts" RELATED [ChEBI:]
is_a: CHEBI:36078
is_a: CHEBI:38700

[Term]
id: CHEBI:36273
name: sodium glycocholate
def: "A bile salt that has formula C26H42NNaO6." []
synonym: "glycocholic acid sodium salt" RELATED [ChemIDplus:]
synonym: "sodium glycocholate" EXACT [ChemIDplus:]
synonym: "glycocholate sodium" RELATED [ChemIDplus:]
synonym: "monosodium glycocholic acid" RELATED [ChemIDplus:]
synonym: "N-choloylglycine, monosodium salt" RELATED [ChemIDplus:]
synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycocholate sodium salt" RELATED [ChemIDplus:]
synonym: "C26H42NNaO6" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OABYVIYXWMZFFJ-ZUHYDKSRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22868

[Term]
id: CHEBI:36276
name: sodium taurocholate
def: "A bile salt that has formula C26H44NNaO7S." []
synonym: "taurocholate sodium" RELATED [ChemIDplus:]
synonym: "taurocholic acid sodium salt" RELATED [ChemIDplus:]
synonym: "taurocholate sodium salt" RELATED [ChemIDplus:]
synonym: "sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium taurocholate" EXACT [ChemIDplus:]
synonym: "monosodium N-choloyltaurinate" RELATED [ChemIDplus:]
synonym: "C26H44NNaO7S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAJWGJBVLPIOOH-IZYKLYLVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22868

[Term]
id: CHEBI:30058
name: sodium dicyanoaurate(1-)
def: "An organic sodium salt that has formula C2AuN2Na." []
synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium dicyanoaurate" RELATED [ChemIDplus:]
synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na[Au(CN)2]" RELATED [IUPAC:]
synonym: "sodium gold(I) cyanide" RELATED [ChemIDplus:]
synonym: "sodium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:]
synonym: "sodium dicyanoaurate(I)" RELATED [ChemIDplus:]
synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].N#C[Au-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CN.Au.Na/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGYSFIGTWNEYKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:26711
name: sodium cholate
def: "A cholate salt that has formula C24H39NaO5." []
synonym: "sodium cholate" EXACT [ChemIDplus:]
synonym: "sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholic acid, monosodium salt" RELATED [ChemIDplus:]
synonym: "C24H39NaO5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRHMKIHPTBHXPF-TUJRSCDTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23169
is_a: CHEBI:38700

[Term]
id: CHEBI:34659
name: sodium cyanotriphenylborate
def: "A tetraorganoborate salt that has formula C19H15BN.Na." []
synonym: "Cyanotriphenylborate" RELATED [KEGG COMPOUND:]
synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:]
synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (cyano-C)triphenylborate(1-)" RELATED [ChemIDplus:]
synonym: "sodium cyanotriphenylborate(1-)" RELATED [ChemIDplus:]
synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cesignost" RELATED [ChemIDplus:]
synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNLQNWKYDWFECJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:50935

[Term]
id: CHEBI:32954
name: sodium acetate
def: "An organic sodium salt that has formula C2H3NaO2." []
synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumazetat" RELATED [ChEBI:]
synonym: "sodium acetate anhydrous" RELATED [ChemIDplus:]
synonym: "anhydrous sodium acetate" RELATED [ChemIDplus:]
synonym: "acetic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMHLLURERBWHNL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:32138
name: sodium acetate trihydrate
def: "A hydrate that has formula C2H3O2.Na.3H2O." []
synonym: "sodium acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium acetate trihydrate" EXACT [KEGG COMPOUND:]
synonym: "C2H3O2.Na.3H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H9NaO5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYRVGWHSXIMRAB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:39470
name: disodium alpha-D,alpha-D-digalacturonate
def: "An organic sodium salt that has formula C12H16Na2O13." []
synonym: "disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16Na2O13" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTIXLLFKQPXXAX-QMLOBEDSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:46692
name: eritoran tetrasodium
def: "A lipid As that has formula C66H126N2O19P2.4Na." []
synonym: "tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "E5564" RELATED [KEGG DRUG:]
synonym: "C66H126N2O19P2.4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
is_a: CHEBI:38700

[Term]
id: CHEBI:39077
name: eosin b
def: "An organic sodium salt that has formula C10H8Br2N2O9.2Na." []
synonym: "C.I. Acid Red 91" RELATED [ChemIDplus:]
synonym: "Saffrosine" RELATED [ChemIDplus:]
synonym: "Dibromodinitrofluorescein sodium" RELATED [ChemIDplus:]
synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [ChemIDplus:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt" RELATED [ChemIDplus:]
synonym: "C10H8Br2N2O9.2Na" RELATED FORMULA [ChemIDplus:]
synonym: "[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H8Br2N2O9.2Na/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20;;/h1-6,25-26H;;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGAYMQGSQUXCQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:46758
name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
def: "A N-(sulfoalkyl)piperazine that has formula C8H17N2NaO4S." []
synonym: "4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:]
synonym: "sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate" RELATED [ChemIDplus:]
synonym: "C8H17N2NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDZTWEVXRGYCFV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:46851
is_a: CHEBI:46852

[Term]
id: CHEBI:4509
name: diclofenac sodium
def: "The sodium salt of diclofenac." []
synonym: "sodium diclofenac" RELATED [ChemIDplus:]
synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt" RELATED [ChemIDplus:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt" RELATED [ChemIDplus:]
synonym: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" RELATED [ChemIDplus:]
synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" RELATED [ChemIDplus:]
synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" RELATED [ChemIDplus:]
synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:]
synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPHWPUGNDIVLNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:8070
name: phenobarbital sodium
def: "A barbiturate." []
synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium phenobarbital" RELATED [ChemIDplus:]
synonym: "Sodium phenobarbitone" RELATED [ChemIDplus:]
synonym: "Sodium phenobarbiturate" RELATED [ChemIDplus:]
synonym: "Phenyl-aethyl-barbitursaeure natrium" RELATED [ChemIDplus:]
synonym: "Luminal sodium" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "phenobarbital sodique" RELATED INN [ChemIDplus:]
synonym: "Phenobarbital sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium luminal" RELATED [ChemIDplus:]
synonym: "Sodium 5-ethyl-5-phenylbarbiturate" RELATED [ChemIDplus:]
synonym: "Sodium phenylethylmalonylurea" RELATED [ChemIDplus:]
synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:]
synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenobarbitalum natricum" RELATED INN [ChemIDplus:]
synonym: "Sodium phenylethylbarbiturate" RELATED [ChemIDplus:]
synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:]
synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRLGYAWRGXKSKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:22693

[Term]
id: CHEBI:6993
name: montelukast sodium
def: "An organic sodium salt that has formula C35H35ClNNaO3S." []
synonym: "Singulair" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate" RELATED [ChemIDplus:]
synonym: "sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Singular" RELATED BRAND_NAME [DrugBank:]
synonym: "Montelukast sodium salt" RELATED [Patent:]
synonym: "Montair" RELATED BRAND_NAME [DrugBank:]
synonym: "Montelukast sodium" EXACT [KEGG COMPOUND:]
synonym: "1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt" RELATED [ChemIDplus:]
synonym: "C35H35ClNNaO3S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBFBRXGCXUHRJY-HKHDRNBDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:8769
name: rabeprazole sodium
def: "An organic sodium salt that has formula C18H20N3O3S.Na." []
synonym: "Aciphex" RELATED [KEGG DRUG:]
synonym: "AcipHex" RELATED BRAND_NAME [DrugBank:]
synonym: "Sodium rabeprazole" RELATED [KEGG DRUG:]
synonym: "Pariet" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rabeprazole sodium" EXACT [KEGG COMPOUND:]
synonym: "C18H20N3O3S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H20N3NaO3S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCQSTCYZUOBHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:50011
name: Calcofluor White
def: "An organic sodium salt that has formula C40H42N12Na2O10S2." []
synonym: "Calcofluor White LRP" RELATED [ChemIDplus:]
synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" RELATED [ChemIDplus:]
synonym: "Fluorescent Brightener 28" RELATED [ChemIDplus:]
synonym: "disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate" RELATED [ChemIDplus:]
synonym: "4,4'-bis((2-anilino-4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-6-yl)amino)stilbene-2,2'-disulfonic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "Calcofluor White M 2R" RELATED [ChemIDplus:]
synonym: "Cellufluor" RELATED [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C.I. 40622" RELATED [ChEBI:]
synonym: "Calcofluor White ST" RELATED [ChemIDplus:]
synonym: "C40H42N12Na2O10S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJHDFAAFYNRKQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:50144
name: sodium pyruvate
def: "An organic sodium salt that has formula C3H3NaO3." []
synonym: "pyruvic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumpyruvat" RELATED [ChEBI:]
synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAEPDZWVDSPTHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:30952
name: sodium thiocyanate
def: "A thiocyanate that has formula CNNaS." []
synonym: "sodium rhodanide" RELATED [ChemIDplus:]
synonym: "NaSCN" RELATED [IUPAC:]
synonym: "sodium sulfocyanate" RELATED [ChemIDplus:]
synonym: "sodium rhodanate" RELATED [ChemIDplus:]
synonym: "sodium thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocyanate sodium" RELATED [ChemIDplus:]
synonym: "CNNaS" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[S-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGTPCRGMBIAPIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:26955

[Term]
id: CHEBI:10034
name: warfarin sodium
def: "An organic sodium salt that has formula C19H15NaO4." []
synonym: "Coumadin" RELATED BRAND_NAME [DrugBank:]
synonym: "(+-)-Warfarin sodium" RELATED [ChemIDplus:]
synonym: "Jantoven" RELATED BRAND_NAME [DrugBank:]
synonym: "Sodium warfarin" RELATED [ChemIDplus:]
synonym: "sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium coumadin" RELATED [ChemIDplus:]
synonym: "3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt" RELATED [ChemIDplus:]
synonym: "Maveran" RELATED BRAND_NAME [DrugBank:]
synonym: "C19H15NaO4" RELATED FORMULA [ChEBI:]
synonym: "C19H15O4.Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYITYFHKDODNCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:32139
name: sodium hydrogencarbonate
def: "An organic sodium salt that has formula CHO3.Na." []
synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus:]
synonym: "sodium acid carbonate" RELATED [ChemIDplus:]
synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaHCO3" RELATED [IUPAC:]
synonym: "bicarbonate of soda" RELATED [ChemIDplus:]
synonym: "baking soda" RELATED [ChemIDplus:]
synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus:]
synonym: "Sodium bicarbonate" RELATED [KEGG COMPOUND:]
synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus:]
synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CHNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIIMBOGNXHQVGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:29321
name: sodium nitroprusside
def: "An organic sodium salt that has formula C5FeN6Na2O." []
synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus:]
synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPWUWQVZUNFZQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:9179
name: sodium nitroprusside dihydrate
def: "A hydrate that has formula C5FeH4N6Na2O3." []
synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:]
synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" RELATED [IUPAC:]
synonym: "Na2[Fe(CN)5(NO)].2H2O" RELATED [IUPAC:]
synonym: "Nitropress" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C5FeH4N6Na2O3" RELATED FORMULA [ChEBI:]
synonym: "C5FeN6O.2H2O.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIRZWVYIQXBRFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:9925
name: sodium valproate
def: "The sodium salt of valproic acid." []
synonym: "Epilim" RELATED [ChemIDplus:]
synonym: "Depakene" RELATED [KEGG COMPOUND:]
synonym: "2-Propylvaleric acid sodium salt" RELATED [KEGG COMPOUND:]
synonym: "sodium 2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Valproate sodium" RELATED [KEGG COMPOUND:]
synonym: "C8H15O2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEQFSUDEHCCHBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:4667
name: valproate semisodium
def: "A mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache." []
synonym: "sodium hydrogen bis(2-propylvalerate)" RELATED [ChemIDplus:]
synonym: "sodium 2-propylpentanoate--2-propylpentanoic acid (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "valproate semisodium" RELATED INN [ChEBI:]
synonym: "divalproex sodium" RELATED [ChemIDplus:]
synonym: "valproatum seminatricum" RELATED INN [ChemIDplus:]
synonym: "sodium hydrogen divalproate" RELATED [ChemIDplus:]
synonym: "valproate semisodique" RELATED INN [ChemIDplus:]
synonym: "semisodium valproate" RELATED [ChEBI:]
synonym: "valproato semisodico" RELATED INN [ChemIDplus:]
synonym: "sodium hydrogen bis(2-propylpentanoate)" RELATED [ChemIDplus:]
synonym: "sodium divalproate" RELATED [ChemIDplus:]
synonym: "C16H31NaO4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSRILKIQRXUYCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31163
name: acetazolamide sodium
def: "An organic sodium salt that has formula C4H5N4O3S2.Na." []
synonym: "sodium [(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diamox" RELATED BRAND_NAME [DrugBank:]
synonym: "Sodium acetazolamide" RELATED [ChemIDplus:]
synonym: "N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt" RELATED [ChemIDplus:]
synonym: "C4H5N4O3S2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRSXAJAOWWFZJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:2566
name: alendronate sodium
def: "An organic sodium salt that has formula C4H12NO7P2.3H2O.Na." []
synonym: "Adronat" RELATED BRAND_NAME [DrugBank:]
synonym: "Fosamax" RELATED BRAND_NAME [DrugBank:]
synonym: "Alendros" RELATED BRAND_NAME [DrugBank:]
synonym: "Arendal" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate" RELATED [ChemIDplus:]
synonym: "C4H12NO7P2.3H2O.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C4H18NNaO10P2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCSBSVSZJRSITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34535
name: ampicillin sodium
def: "An organic sodium salt that has formula C16H18N3O4S.Na." []
synonym: "Ampicillin sodium" EXACT [KEGG COMPOUND:]
synonym: "D(-)-alpha-aminobenzylpenicillin sodium salt" RELATED [ChemIDplus:]
synonym: "sodium ampicillin" RELATED [ChemIDplus:]
synonym: "sodium D-(-)-alpha-aminobenzylpenicillin" RELATED [ChemIDplus:]
synonym: "Austrapen" RELATED BRAND_NAME [DrugBank:]
synonym: "ampicillin natrium" RELATED [ChemIDplus:]
synonym: "sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Binotal" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate" RELATED [ChemIDplus:]
synonym: "C16H18N3O4S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLOHDWPABZXLGI-YWUHCJSESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:50682
name: methotrexate monosodium
def: "An organic sodium salt that has formula C20H21N8NaO5." []
synonym: "sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21N8NaO5" RELATED FORMULA [ChEBI:]
synonym: "C20H21N8O5.Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKBBTCORRZMASO-ZOWNYOTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:50679
name: methotrexate disodium
def: "An organic sodium salt that has formula C20H20N8Na2O5." []
synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:]
synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:]
synonym: "disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:]
synonym: "methotrexate sodium" RELATED [ChEBI:]
synonym: "C20H20N8Na2O5" RELATED FORMULA [ChEBI:]
synonym: "C20H20N8O5.2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DASQOOZCTWOQPA-GXKRWWSZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:50732
name: adenosine triphosphate disodium
def: "An organic sodium salt that has formula C10H14N5Na2O13P3." []
synonym: "Striadyne" RELATED BRAND_NAME [DrugBank:]
synonym: "disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 5'-triphosphate disodium salt" RELATED [ChemIDplus:]
synonym: "Disodium adenosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "C10H14N5Na2O13P3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TTWYZDPBDWHJOR-IDIVVRGQSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:6446
name: levothyroxine sodium anhydrous
def: "The sodium salt of L-thyoxine. It is used as replacement therapy in the treatment of hypothyroidism." []
synonym: "Thyrax" RELATED BRAND_NAME [DrugBank:]
synonym: "Unithroid" RELATED BRAND_NAME [DrugBank:]
synonym: "levotiroxina de sodio" RELATED INN [ChEBI:]
synonym: "3,3',5,5'-Tetraiodo-L-thyronine, sodium salt" RELATED [ChemIDplus:]
synonym: "levothyroxine sodique" RELATED INN [ChemIDplus:]
synonym: "Levothyrox" RELATED BRAND_NAME [DrugBank:]
synonym: "Levoxyl" RELATED BRAND_NAME [DrugBank:]
synonym: "levothyroxine sodium" RELATED INN [ChemIDplus:]
synonym: "Levothyroxine sodium anhydrous" EXACT [KEGG COMPOUND:]
synonym: "Synthroid" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eltroxin" RELATED BRAND_NAME [DrugBank:]
synonym: "Novothyrox" RELATED BRAND_NAME [DrugBank:]
synonym: "Levaxin" RELATED BRAND_NAME [DrugBank:]
synonym: "Letter" RELATED BRAND_NAME [DrugBank:]
synonym: "Sodium thyroxinate" RELATED [ChemIDplus:]
synonym: "L-Thyroxine sodium" RELATED [ChemIDplus:]
synonym: "Levothroid" RELATED BRAND_NAME [DrugBank:]
synonym: "L-Thyroxine monosodium salt" RELATED [ChemIDplus:]
synonym: "levothyroxinum natricum" RELATED INN [ChemIDplus:]
synonym: "Sodium L-thyroxine" RELATED [ChemIDplus:]
synonym: "Sodium levothyroxine" RELATED [ChemIDplus:]
synonym: "Euthyrox" RELATED BRAND_NAME [DrugBank:]
synonym: "C15H10I4NO4.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDTFRJLNMPSCFM-YDALLXLXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:8389
name: estrone sodium sulfate
def: "A steroid sulfate that has formula C18H21O5S.Na." []
synonym: "Estrogenic substances (conjugated)" RELATED [ChemIDplus:]
synonym: "Oestrone-3-sulphate sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium estrone 3-sulfate" RELATED [ChemIDplus:]
synonym: "Premarin" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate" RELATED [ChemIDplus:]
synonym: "Estrone sulfate sodium" RELATED [ChEBI:]
synonym: "Estrone-3-sulfate sodium salt" RELATED [ChemIDplus:]
synonym: "Estrone sodium sulfate" EXACT [ChemIDplus:]
synonym: "C18H21O5S.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
is_a: CHEBI:38700

[Term]
id: CHEBI:50270
name: pantoprazole sodium
def: "An organic sodium salt that has formula C16H14F2N3NaO4S." []
synonym: "Citrel" RELATED BRAND_NAME [ChEBI:]
synonym: "sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protium" RELATED BRAND_NAME [DrugBank:]
synonym: "Protonix" RELATED BRAND_NAME [DrugBank:]
synonym: "C16H14F2N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNWDKZIIWCEDEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:6484
name: liothyronine sodium
def: "The sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action,  liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma." []
synonym: "Triostat" RELATED BRAND_NAME [DrugBank:]
synonym: "Cytomel" RELATED BRAND_NAME [DrugBank:]
synonym: "3,3',5-Triiodo-L-thyronine sodium" RELATED [ChemIDplus:]
synonym: "Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine" RELATED [ChemIDplus:]
synonym: "3,3',5-Triiodothyronine sodium salt" RELATED [ChemIDplus:]
synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11I3NO4.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C15H11I3NNaO4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBXXSUDPJJJJLC-YDALLXLXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31562
name: estramustine sodium phosphate
def: "A steroid phosphate that has formula C23H30Cl2NNaO6P." []
synonym: "Estramustine phosphate disodium" RELATED [ChemIDplus:]
synonym: "Estracyt" RELATED BRAND_NAME [DrugBank:]
synonym: "disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Emcyt" RELATED BRAND_NAME [DrugBank:]
synonym: "Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt" RELATED [ChemIDplus:]
synonym: "C23H30Cl2NNaO6P" RELATED FORMULA [ChEBI:]
synonym: "C23H30Cl2NO6P.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIUMCNJTGSMNRO-VVSKJQCTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36944
is_a: CHEBI:38700

[Term]
id: CHEBI:50863
name: treprostinil sodium
def: "An organic sodium salt that has formula C23H33NaO5." []
synonym: "Remodulin" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H33NaO5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC([O-])=O)c1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQKAWAUTOKVMLE-ZSESPEEFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3078
name: betamethasone sodium phosphate
def: "A steroid phosphate that has formula C22H28FO8P.2Na." []
synonym: "Betamethazone disodium phosphate" RELATED [ChemIDplus:]
synonym: "Betamethasone 21-disodium phosphate" RELATED [ChemIDplus:]
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)" RELATED [ChemIDplus:]
synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLCQGRYPOISRTQ-LWCNAHDDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36944
is_a: CHEBI:38700

[Term]
id: CHEBI:3542
name: cephalothin sodium
def: "An organic sodium salt that has formula C16H15N2O6S2.Na." []
synonym: "Sodium cephalotin" RELATED [ChemIDplus:]
synonym: "Cephalothin sodium" EXACT [KEGG COMPOUND:]
synonym: "Cefalotin sodium" RELATED [KEGG COMPOUND:]
synonym: "Sodium cefalotin" RELATED [ChemIDplus:]
synonym: "Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:]
synonym: "7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt" RELATED [ChemIDplus:]
synonym: "Cefalotina sodica" RELATED [ChemIDplus:]
synonym: "sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium cephalothin" RELATED [ChemIDplus:]
synonym: "C16H15N2O6S2.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUFGUVLLDPOSBC-XRZFDKQNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:36049
name: sodium arsanilate
def: "An organoarsonic acid salt that has formula C6H7AsNNaO3." []
synonym: "arsanilic acid sodium salt" RELATED [ChemIDplus:]
synonym: "Arsamin" RELATED [ChemIDplus:]
synonym: "(4-aminophenyl)arsonic acid sodium salt" RELATED [ChemIDplus:]
synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium p-aminophenylarsonate" RELATED [ChemIDplus:]
synonym: "sodium anilarsonate" RELATED [ChemIDplus:]
synonym: "sodium hydrogen 4-aminophenylarsonate" RELATED [ChemIDplus:]
synonym: "Atoxyl" RELATED [ChemIDplus:]
synonym: "monosodium (4-aminophenyl)arsonate" RELATED [ChemIDplus:]
synonym: "sodium aminarsonate" RELATED [ChemIDplus:]
synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUFRIWNNMFWZTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50957
is_a: CHEBI:38700

[Term]
id: CHEBI:7493
name: nedocromil sodium
def: "An organic sodium salt that has formula C19H15NNa2O7." []
synonym: "disodium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15NNa2O7" RELATED FORMULA [ChEBI:]
synonym: "C19H15NO7.2Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQEKDNLKIVGXAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51255
name: amoxicillin sodium
def: "An organic sodium salt that has formula C16H18N3NaO5S." []
synonym: "sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ibiamox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "amoxicillin natrium" RELATED [ChemIDplus:]
synonym: "C16H18N3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHDFCISJXIVBV-YWUHCJSESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51357
name: cloxacillin sodium
def: "An organic sodium salt that has formula C19H17ClN3NaO5S." []
synonym: "monosodium cloxacillin" RELATED [ChemIDplus:]
synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cloxacillin sodium anhydrous" RELATED [ChemIDplus:]
synonym: "3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium" RELATED [ChemIDplus:]
synonym: "C19H17ClN3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCLZRKVZRBKZCR-SLINCCQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34978
name: cloxacillin sodium monohydrate
def: "A hydrate that has formula C19H17ClN3O5S.Na.H2O." []
synonym: "Bactopen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "cloxacillin sodium hydrate" RELATED [KEGG DRUG:]
synonym: "Cloxapen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium cloxacillin monohydrate" RELATED [KEGG COMPOUND:]
synonym: "Tegopen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C19H17ClN3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H19ClN3NaO6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCUWTKOTPIUBRI-VICXVTCVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:35505

[Term]
id: CHEBI:51697
name: apalcillin sodium
def: "An organic sodium salt that has formula C25H22N5O6S.Na." []
synonym: "Lumota" RELATED BRAND_NAME [ChemIDplus:]
synonym: "sodium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PC 904" RELATED BRAND_NAME [ChemIDplus:]
synonym: "apalcillin sodium salt" RELATED [ChemIDplus:]
synonym: "apalcillin sodium" RELATED INN [ChemIDplus:]
synonym: "C25H22N5O6S.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C25H22N5NaO6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H23N5O6S.Na/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIGBQDMXLUJMHN-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51761
name: azidocillin sodium
def: "An organic sodium salt that has formula C16H16N5NaO4S." []
synonym: "azidocillin natrium" RELATED [ChemIDplus:]
synonym: "Longatren" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Globacillin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Nalpen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "azidocillin sodium salt" RELATED [ChemIDplus:]
synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C16H16N5NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O4S.Na/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKUPMJBOYNDXNY-YWUHCJSESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51765
name: benzylpenicillin sodium
def: "An organic sodium salt that has formula C16H17N2NaO4S." []
synonym: "monosodium benzylpenicillin" RELATED [ChemIDplus:]
synonym: "sodium benzylpenicillinate" RELATED [ChemIDplus:]
synonym: "benzylpenicillin sodium salt" RELATED [ChemIDplus:]
synonym: "benzylpenicillinic acid sodium salt" RELATED [ChemIDplus:]
synonym: "American penicillin" RELATED [ChemIDplus:]
synonym: "sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Crystapen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "sodium penicillin G" RELATED [ChemIDplus:]
synonym: "penicillin G sodium" RELATED [ChemIDplus:]
synonym: "C16H17N2NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCPVYOBCFFNJFS-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:35017
name: ticarcillin disodium
def: "An organic sodium salt that has formula C15H14N2Na2O6S2." []
synonym: "Aerugipen" RELATED BRAND_NAME [KEGG COMPOUND:]
synonym: "Ticar" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ticarcillin sodium" RELATED [KEGG DRUG:]
synonym: "Ticarpen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "disodium (2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "Ticarcillin disodium" EXACT [KEGG COMPOUND:]
synonym: "disodium 6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid disodium salt" RELATED [ChemIDplus:]
synonym: "C15H14N2Na2O6S2" RELATED FORMULA [ChEBI:]
synonym: "C15H14N2O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBBCUBMBMZNEME-QBGWIPKPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51864
name: azlocillin sodium
def: "An organic sodium salt that has formula C20H22N5NaO6S." []
synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "sodium azlocillin" RELATED [ChemIDplus:]
synonym: "monosodium azlocillin" RELATED [ChemIDplus:]
synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "azlocillin sodium salt" RELATED [ChemIDplus:]
synonym: "Azlin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Securopen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C20H22N5NaO6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVOCNBWUHNCKJM-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34609
name: carbenicillin disodium
def: "An organic sodium salt that has formula C17H16N2O6S.2Na." []
synonym: "Microcillin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Hyoper" RELATED BRAND_NAME [ChemIDplus:]
synonym: "carbenicillin disodium salt" RELATED [ChemIDplus:]
synonym: "disodium alpha-carboxybenzylpenicillin" RELATED [ChemIDplus:]
synonym: "sodium carbenicillin" RELATED [ChemIDplus:]
synonym: "Geopen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Pyopen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt" RELATED [ChemIDplus:]
synonym: "alpha-carboxybenzylpenicillin disodium salt" RELATED [ChemIDplus:]
synonym: "Carbenicillin sodium" RELATED [KEGG COMPOUND:]
synonym: "disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "Carbenicillin disodium" EXACT [KEGG COMPOUND:]
synonym: "Carbecin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Pyocianil" RELATED BRAND_NAME [ChemIDplus:]
synonym: "disodium carbenicillin" RELATED [ChemIDplus:]
synonym: "alpha-carboxybenzylpenicillin sodium salt" RELATED [ChemIDplus:]
synonym: "C17H16N2O6S.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C17H16N2Na2O6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTYJTGSCYUUYAL-YCAHSCEMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34612
name: carfecillin sodium
def: "An organic sodium salt that has formula C23H21N2NaO6S." []
synonym: "Carfecillin sodium" EXACT [KEGG COMPOUND:]
synonym: "carfecilina sodica" RELATED [ChemIDplus:]
synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbenicillin phenyl sodium" RELATED [KEGG COMPOUND:]
synonym: "C23H21N2NaO6S" RELATED FORMULA [ChEBI:]
synonym: "C23H21N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXSBZDNBNJTHBJ-JPZUGYNPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:7448
name: nafcillin sodium
def: "An organic sodium salt that has formula C21H21N2NaO5S." []
synonym: "Nafcillin sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "nafcillin sodium anhydrous" RELATED [ChemIDplus:]
synonym: "6-(2-ethoxy-1-naphthamido)penicillin sodium" RELATED [ChemIDplus:]
synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "C21H21N2O5S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYAPZOUDXCDGIF-FRFVDRIFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51919
name: nafcillin sodium monohydrate
def: "A hydrate that has formula C21H21N2NaO5S." []
synonym: "nafcillin sodium hydrate" RELATED [ChemIDplus:]
synonym: "sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Unipen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Nallpen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Nafcil" RELATED BRAND_NAME [ChemIDplus:]
synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:]
synonym: "Wy 3277" RELATED [ChemIDplus:]
synonym: "monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:]
synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCXSDHJRMYFTMA-KMFBOIRUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:35505

[Term]
id: CHEBI:51946
name: DY-631
def: "An organic sodium salt that has formula C36H45N2NaO9S2." []
synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWLKNTWBUFTHKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51947
name: DY-632
def: "An organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "disodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAKBMOJQSQAOJF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51948
name: DY-633
def: "An organic sodium salt that has formula C37H47N2NaO9S2." []
synonym: "sodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H47N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZWICMHALHDPGS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51949
name: DY-634
def: "An organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "trisodium 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H47N2Na3O15S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIBLTIZVAOHTDS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51952
name: DY-636
def: "An organic sodium salt that has formula C38H45N2NaO9S2." []
synonym: "sodium 2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H45N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJHLXOGLOWIVBY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51957
name: DY-652
def: "An organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "disodium 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H50N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTDAPASWUWUEOE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51966
name: DY-676
def: "An organic sodium salt that has formula C42H45N2NaO9S2." []
synonym: "sodium 3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H45N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N2O9S2.Na/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49;/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEZOMSPPHBSBEB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51968
name: DY-677
def: "An organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion." []
synonym: "disodium 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H46N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTIKQAMRCSZEHP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51969
name: DY-678
def: "An organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "trisodium 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H45N2Na3O15S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGUPDXLATUWRRL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51974
name: DY-681
def: "An organic sodium salt that has formula C36H45N2NaO9S2." []
synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWSCEJVWSMFZTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51975
name: DY-682
def: "An organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "disodium 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHIZAGSEYSMDSQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:63296

[Term]
id: CHEBI:51977
name: DY-701
def: "An organic sodium salt that has formula C39H43N2NaO9S2." []
synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H43N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H44N2O9S2.Na/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46;/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCVDGRFGYDJCNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51980
name: DY-731
def: "An organic sodium salt that has formula C38H47N2NaO9S2." []
synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H47N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUDFAQMTDONOOB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51981
name: DY-732
def: "An organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "disodium 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFDQNEOZIUXQBT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51982
name: DY-734
def: "An organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "trisodium 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H49N2Na3O15S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRCXAQOQMCEDSE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51984
name: DY-751
def: "An organic sodium salt that has formula C42H51N2O9S2Na." []
synonym: "sodium 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H51N2O9S2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUCIHMYMPLDIBX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51956
name: DY-651
def: "An organic sodium salt that has formula C40H49N2NaO9S2." []
synonym: "sodium 2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H49N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H50N2O9S2.Na/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47;/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAEJOOFAQUZERL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:51986
name: DY-776
def: "An organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion." []
synonym: "sodium 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H47N2NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBRJKWNYFLEEOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31358
name: carindacillin sodium
def: "An organic sodium salt that has formula C26H25N2O6S.Na." []
synonym: "Carbenicillin indanyl sodium" RELATED [KEGG COMPOUND:]
synonym: "sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:]
synonym: "Geocillin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "sodium 5-indanylcarbenicillin" RELATED [ChEBI:]
synonym: "Carindacillin sodium" EXACT [KEGG COMPOUND:]
synonym: "indanyl carbenicillin sodium salt" RELATED [ChemIDplus:]
synonym: "sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H25N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C26H25N2NaO6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFWPXOXWAUAYAB-XZVIDJSISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34691
name: dicloxacillin sodium
def: "An organic sodium salt that has formula C19H16Cl2N3NaO5S." []
synonym: "Sodium dicloxacillin" RELATED [ChemIDplus:]
synonym: "Dicloxacillin sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16Cl2N3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXOMMGAFBINOJY-SLINCCQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52019
name: dicloxacillin sodium monohydrate
def: "A hydrate that has formula C19H16Cl2N3O5S.Na.H2O." []
synonym: "sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:]
synonym: "Dicloxacillin sodium" RELATED [ChemIDplus:]
synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dicloxacillin sodium salt hydrate" RELATED [ChemIDplus:]
synonym: "Dicloxacillin sodium hydrate" RELATED [ChemIDplus:]
synonym: "C19H16Cl2N3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H18Cl2N3NaO6S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIGZQNJITOWQEF-VICXVTCVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31615
name: flucloxacillin sodium
def: "An organic sodium salt that has formula C19H16ClFN3O5S.Na." []
synonym: "Flucloxacillin sodium salt" RELATED [KEGG DRUG:]
synonym: "Flucloxacillin-Sodium" RELATED [DrugBank:]
synonym: "sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Floxapen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C19H16ClFN3O5S.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H16ClFN3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTEANHMVDHZOPB-SLINCCQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52040
name: flucloxacillin sodium monohydrate
def: "A hydrate that has formula C19H18ClFN3NaO6S." []
synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin sodium monohydrate" RELATED [ChemIDplus:]
synonym: "Floxacillin sodium monohydrate" RELATED [ChemIDplus:]
synonym: "sodium 6beta-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:]
synonym: "C19H18ClFN3NaO6S" RELATED FORMULA [ChEBI:]
synonym: "C19H16ClFN3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PARMJFIQRZRMHG-VICXVTCVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:52053
name: eosin YS dye
def: "An organobromine compound that has formula C20H6Br4Na2O5." []
synonym: "disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt" RELATED [ChemIDplus:]
synonym: "Eosine G" RELATED [ChemIDplus:]
synonym: "Eosin Y" RELATED [ChemIDplus:]
synonym: "Eosine Yellowish" RELATED [ChemIDplus:]
synonym: "Acid red 87" RELATED [ChemIDplus:]
synonym: "C20H6Br4Na2O5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEACYXSIPDVVMV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:38700

[Term]
id: CHEBI:52063
name: metampicillin sodium
def: "An organic sodium salt that has formula C17H18N3O4S.Na." []
synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:]
synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C17H18N3O4S.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H18N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRTBAVDGJWEWNJ-GKANRWTBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52065
name: methicillin sodium
def: "An organic sodium salt that has formula C17H19N2NaO6S." []
synonym: "Meticillin sodium" RELATED [ChemIDplus:]
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:]
synonym: "Methicillin sodium anhydrous" RELATED [ChemIDplus:]
synonym: "Meticillin sodium salt" RELATED [ChemIDplus:]
synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "Dimocillin sodium" RELATED [ChemIDplus:]
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N2NaO6S" RELATED FORMULA [ChEBI:]
synonym: "C17H19N2O6S.Na" RELATED FORMULA [ChemIDplus:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFZNWDWOKASQZ-UMLIZJHQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:34836
name: methicillin sodium monohydrate
def: "A hydrate that has formula C17H19N2O6S.Na.H2O." []
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium methicillin monohydrate" RELATED [KEGG COMPOUND:]
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate" RELATED [ChEBI:]
synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:]
synonym: "C17H19N2O6S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C17H21N2NaO7S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRZPASQBOYNGHR-HWROMZCQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:52067
name: mezlocillin sodium
def: "An organic sodium salt that has formula C21H24N5O8S2.Na." []
synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:]
synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24N5O8S2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H24N5NaO8S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTGQRSIMEUWHPA-ZBJAFUORSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52068
name: mezlocillin sodium monohydrate
def: "A hydrate that has formula C21H26N5NaO9S2." []
synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:]
synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate" RELATED [ChEBI:]
synonym: "C21H26N5NaO9S2" RELATED FORMULA [ChEBI:]
synonym: "C21H24N5O8S2.Na.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZXDIDROKIDGNE-SYNJJEHYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:52083
name: pyranine
def: "An organic sodium salt that has formula C16H7Na3O10S3." []
synonym: "Solvent Green 7" RELATED [ChemIDplus:]
synonym: "trisodium 8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "11389 Green" RELATED [ChemIDplus:]
synonym: "Japan Green 204" RELATED [ChemIDplus:]
synonym: "Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate" RELATED [ChemIDplus:]
synonym: "8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt" RELATED [ChemIDplus:]
synonym: "8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt" RELATED [ChemIDplus:]
synonym: "C16H7Na3O10S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXXXUIKPSVVSAW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_parent_hydride CHEBI:39106

[Term]
id: CHEBI:52096
name: sodium ethoxide
def: "An organic monosodium salt that has ethoxide as the counterion." []
synonym: "Caustic alcohol" RELATED [ChemIDplus:]
synonym: "NaOEt" RELATED [ChEBI:]
synonym: "Sodium ethylate" RELATED [ChemIDplus:]
synonym: "sodium ethanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethoxysodium" RELATED [ChemIDplus:]
synonym: "C2H5NaO" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRKDTQENPPHOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52101
name: lissamine rhodamine
def: "An organic sodium salt that has formula C29H33N2NaO7S2." []
synonym: "Food Red 106" RELATED [ChemIDplus:]
synonym: "Xylene Red B" RELATED [ChemIDplus:]
synonym: "Acid Red 52" RELATED [ChemIDplus:]
synonym: "Acid Red XB" RELATED [ChemIDplus:]
synonym: "Acid Rhodamine B" RELATED [ChemIDplus:]
synonym: "sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulforhodamine B" RELATED [ChemIDplus:]
synonym: "Kiton Rhodamine B" RELATED [ChemIDplus:]
synonym: "Amido Rhodamine B" RELATED [ChemIDplus:]
synonym: "C29H33N2NaO7S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJENLUNLXRJLEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52129
name: merocyanine 540
def: "An organic sodium salt that has formula C26H32N3NaO6S2." []
synonym: "sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H32N3NaO6S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSQUFVVXNRMSHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52134
name: oxacillin sodium
def: "An organic sodium salt that has formula C19H18N3NaO5S." []
synonym: "oxacillin sodium salt" RELATED [ChemIDplus:]
synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:]
synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDUVBBMAXXHEQP-SLINCCQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:7810
name: oxacillin sodium monohydrate
def: "A hydrate that has formula C19H20N3NaO6S." []
synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxacillin sodium salt monohydrate" RELATED [KEGG COMPOUND:]
synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate" RELATED [ChEBI:]
synonym: "C19H20N3NaO6S" RELATED FORMULA [ChEBI:]
synonym: "C19H18N3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVIYWUUZWWBNMB-VICXVTCVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:52275
name: sulforhodamine G
def: "A xanthene dye that has formula C25H25N2NaO7S2." []
synonym: "Acid Rhodamine G" RELATED [ChEBI:]
synonym: "sodium 4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acid red 50" RELATED [ChemIDplus:]
synonym: "C25H25N2NaO7S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEOUFHBJWTZWCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:37929

[Term]
id: CHEBI:8233
name: piperacillin sodium
def: "An organic sodium salt that has formula C23H26N5O7S.Na." []
synonym: "Piperacillin sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium piperacillin" RELATED [ChemIDplus:]
synonym: "Pipracil" RELATED [KEGG COMPOUND:]
synonym: "C23H26N5O7S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C23H26N5NaO7S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCMIIGXFCMNQDS-IDYPWDAWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:32160
name: sulbenicillin disodium
def: "An organic sodium salt that has formula C16H16N2Na2O7S2." []
synonym: "disodium 6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulbenicillin disodium" EXACT [KEGG COMPOUND:]
synonym: "sulbenicillin sodium" RELATED [ChEBI:]
synonym: "Sulfobenzylpenicillin" RELATED [ChemIDplus:]
synonym: "Disodium sulbenicillin" RELATED [ChemIDplus:]
synonym: "Disodium sulfobenzylpenicillin" RELATED [ChemIDplus:]
synonym: "alpha-Sulfobenzylpenicillin disodium" RELATED [ChemIDplus:]
synonym: "Sulfocillin" RELATED [ChemIDplus:]
synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:]
synonym: "C16H16N2O7S2.2Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10?,11+,14-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWRNIJIOFYDBES-HCIBPFAFSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52434
name: temocillin disodium
def: "An organic sodium salt that has formula C16H16N2Na2O7S2." []
synonym: "Temocillin disodium salt" RELATED [ChemIDplus:]
synonym: "temocillin sodium" RELATED [ChEBI:]
synonym: "disodium 6beta-[carboxylato(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRGCZDWBFFUEES-CWBCWDDISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3490
name: cefmetazole sodium
def: "The sodium salt of cefmetazole." []
synonym: "CMZ sodium" RELATED [ChemIDplus:]
synonym: "Cefmetazon" RELATED [ChemIDplus:]
synonym: "sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefmetazole sodium" EXACT [KEGG COMPOUND:]
synonym: "CMZ" RELATED [KEGG DRUG:]
synonym: "cefmetazone" RELATED [ChEBI:]
synonym: "Zefazone" RELATED [ChemIDplus:]
synonym: "SKF 83088 sodium" RELATED [ChemIDplus:]
synonym: "CS 1170 sodium" RELATED [ChemIDplus:]
synonym: "C15H16N7NaO5S3" RELATED FORMULA [ChEBI:]
synonym: "C15H16N7O5S3.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITQGIOJQWZUPL-PBCQUBLHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3492
name: cefonicid sodium
def: "An organic sodium salt that has formula C18H16N6Na2O8S3." []
synonym: "Cefonicid sodium" EXACT [KEGG COMPOUND:]
synonym: "cefonicid disodium" RELATED [ChEBI:]
synonym: "C18H16N6Na2O8S3" RELATED FORMULA [ChEBI:]
synonym: "C18H16N6O8S3.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAXFZVGOZUWLEP-RFXDPDBWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:52725
name: DY-782
def: "An organic sodium salt that has formula C39H48N2Na2O12S3." []
synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQWMYHMBFOJBQN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:53258
name: sodium citrate
def: "The trisodium salt of citric acid." []
synonym: "citric acid trisodium salt" RELATED [ChEBI:]
synonym: "trisodium citrate" RELATED [ChEBI:]
synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Na3O7" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRXKRNGNAMMEHJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:32142
name: sodium citrate dihydrate
def: "The dihydrate of trisodium citrate." []
synonym: "Sodium citrate hydrate" RELATED [ChEBI:]
synonym: "Citronensaeure,Trinatrium-Salz-Dihydrat" RELATED [ChEBI:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate" RELATED [ChemIDplus:]
synonym: "Sodium citrate" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O7.3Na.2H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "C6H9Na3O9" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLJMYIDDQXHKNR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53269
name: poly(sodium acrylate) macromolecule
def: "An acrylic macromolecule, composed of repeating sodium acrylate units." []
synonym: "polysodium acrylate" RELATED [SUBMITTER:]
synonym: "poly(sodium acrylate)" RELATED [ChEBI:]
synonym: "Sodium poly acrylate" RELATED [ChemIDplus:]
synonym: "poly(sodiumacrylate)" RELATED [SUBMITTER:]
synonym: "polysodiumacrylate" RELATED [SUBMITTER:]
synonym: "Polyacrylate sodium salt" RELATED [ChemIDplus:]
synonym: "Polyacrylic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium polyacrylate" RELATED [ChemIDplus:]
synonym: "Poly(acrylic acid), sodium salt" RELATED [ChemIDplus:]
synonym: "PNaA" RELATED [SUBMITTER:]
synonym: "(C3H3NaO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:38700

[Term]
id: CHEBI:61365
name: poly(sodium acrylate) polymer
def: "An acrylic polymer, composed of poly(sodium acrylate) macromolecules." []
synonym: "poly(sodium acrylate)" RELATED [ChEBI:]
synonym: "PNaA" RELATED [ChEBI:]
synonym: "polysodium acrylate" RELATED [ChEBI:]
synonym: "poly(sodiumacrylate)" RELATED [ChEBI:]
synonym: "Poly(acrylic acid), sodium salt" RELATED [ChEBI:]
synonym: "Polyacrylic acid, sodium salt" RELATED [ChEBI:]
synonym: "Polyacrylate sodium salt" RELATED [ChEBI:]
synonym: "Sodium poly acrylate" RELATED [ChEBI:]
synonym: "polysodiumacrylate" RELATED [ChEBI:]
synonym: "Sodium polyacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:53279
name: poly(sodium styrenesulfonate)
def: "A polymer composed of repeating sodium ethylbenzenesulfonate units (position of substitution not specified)." []
synonym: "sodium polystyrene sulfonates" RELATED [SUBMITTER:]
synonym: "sodium polystyrenesulfonates" RELATED [SUBMITTER:]
synonym: "sodium polystyrene sulfonate" RELATED [ChEBI:]
synonym: "sodium poly(styrene sulfonate)s" RELATED [SUBMITTER:]
synonym: "PSSNas" RELATED [SUBMITTER:]
is_a: CHEBI:53270
is_a: CHEBI:38700

[Term]
id: CHEBI:53280
name: poly(sodium 4-styrenesulfonate)
def: "A polymer composed of repeating sodium 4-ethylbenzenesulfonate units." []
synonym: "Poly(sodium 4-styrenesulfonic acid)" RELATED [ChemIDplus:]
synonym: "Poly(sodium p-vinylbenzenesulfonate)" RELATED [ChemIDplus:]
synonym: "Poly(sodium 4-styrenesulfonate)" EXACT [ChemIDplus:]
synonym: "Poly(sodium styrenesulfonate)" RELATED [ChemIDplus:]
synonym: "poly(sodium-4-styrene sulfonate)" RELATED [SUBMITTER:]
synonym: "Sodium 4-styrenesulfonate homopolymer" RELATED [ChemIDplus:]
synonym: "Sodium 4-vinylbenzenesulfonate polymer" RELATED [ChemIDplus:]
synonym: "PSSNa" RELATED [SUBMITTER:]
synonym: "Sodium polystyrene sulfonate" RELATED [ChemIDplus:]
synonym: "Poly(sodium p-styrenesulfonate)" RELATED [ChemIDplus:]
synonym: "Sodium p-styrenesulfonate homopolymer" RELATED [ChemIDplus:]
synonym: "(C8H7NaO3S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53279

[Term]
id: CHEBI:53286
name: poly(sodium 4-vinylbenzoate)
def: "A polymer composed of repeating sodium 4-ethylbenzoate units." []
synonym: "PNaVBA" RELATED [SUBMITTER:]
synonym: "poly(sodium-4-vinylbenzoate)" RELATED [SUBMITTER:]
synonym: "(C9H7NaO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242
is_a: CHEBI:38700

[Term]
id: CHEBI:53311
name: sodium alginate
def: "A copolymer composed of alternating 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues." []
synonym: "Algiline" RELATED [ChemIDplus:]
synonym: "Algin" RELATED [ChemIDplus:]
synonym: "Sodium Alginate" EXACT [ChemIDplus:]
synonym: "Sodium polymannuronate" RELATED [ChemIDplus:]
synonym: "Ascophyllum" RELATED [KEGG DRUG:]
synonym: "Sodium alginate" EXACT [KEGG DRUG:]
synonym: "Arcrane" RELATED [KEGG DRUG:]
synonym: "(C13H18Na2O13)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:53310

[Term]
id: CHEBI:53350
name: sodium  2,4-dinitrobenzenesulfonate
def: "The sodium salt of 2,4-dinitrobenzenesulfonic acid." []
synonym: "Sodium 2,4-dinitrobenzenesulphonate" RELATED [ChemIDplus:]
synonym: "2,4-dinitrobenzenesulfonic acid sodium salt" RELATED [ChEBI:]
synonym: "DNBSO3Na" RELATED [ChEBI:]
synonym: "sodium 2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N2NaO7S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSBYVRKLPCSLNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3481
name: cefamandole nafate
def: "A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." []
synonym: "O-Formylcefamandole sodium" RELATED [ChEBI:]
synonym: "sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "Cephamandole nafate" RELATED [ChemIDplus:]
synonym: "Cefamandol nafato" RELATED [ChemIDplus:]
synonym: "C19H17N6NaO6S2" RELATED FORMULA [ChEBI:]
synonym: "C19H17N6O6S2.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICZOIXFFVKYXOM-YCLOEFEOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3483
name: cefazolin sodium
def: "A cephalosporin sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." []
synonym: "Cefazoline sodium" RELATED [ChemIDplus:]
synonym: "Sodium cefazolin" RELATED [ChemIDplus:]
synonym: "Monosodium cefazolin" RELATED [ChemIDplus:]
synonym: "Sodium cephazolin" RELATED [ChemIDplus:]
synonym: "Cefazolin sodium salt" RELATED [ChEBI:]
synonym: "sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13N8O4S3.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C14H13N8NaO4S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLKYBGKDCCEQQM-WYUVZMMLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3498
name: cefotaxime sodium
def: "A cephalosporin sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." []
synonym: "sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "Cefotaxime" RELATED [ChemIDplus:]
synonym: "Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate" RELATED [ChemIDplus:]
synonym: "(+)-Cefotaxime sodium salt" RELATED [ChemIDplus:]
synonym: "CTX" RELATED [KEGG DRUG:]
synonym: "Sodium cefotaxime" RELATED [ChemIDplus:]
synonym: "C16H16N5NaO7S2" RELATED FORMULA [ChEBI:]
synonym: "C16H16N5O7S2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZZMGZXNTDTSME-JUZDKLSSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:53675
name: ceftazidime sodium
def: "A cephalosporin sodium salt having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." []
synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C22H21N6NaO7S2" RELATED FORMULA [ChEBI:]
synonym: "C22H21N6O7S2.Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEEWDSDYUSEQML-ROMZVAKDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:53692
name: sodium amidotrizoate
alt_id: CHEBI:4493
def: "The sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." []
synonym: "Diatrizoate sodium" RELATED [KEGG DRUG:]
synonym: "sodium amidotrizoate" RELATED INN [KEGG DRUG:]
synonym: "Sodium diacetyldiaminetriiodobenzoate" RELATED [ChEBI:]
synonym: "3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium" RELATED [ChemIDplus:]
synonym: "amidotrizoato sodico" RELATED INN [ChemIDplus:]
synonym: "Diatriazoate" RELATED [DrugBank:]
synonym: "Diatrizoate sodium salt" RELATED [ChemIDplus:]
synonym: "Amidotrizoate" RELATED [DrugBank:]
synonym: "Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:]
synonym: "natrii amidotrizoas" RELATED INN [ChemIDplus:]
synonym: "amidotrizoate de sodium" RELATED INN [ChemIDplus:]
synonym: "Diatrizoic acid sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium Diatrizoate" RELATED [ChemIDplus:]
synonym: "sodium 3,5-diacetamido-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8I3N2NaO4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEYOIOAKZLALAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
is_a: CHEBI:38700

[Term]
id: CHEBI:53696
name: disodium L-tyrosinate
def: "The disodium salt of L-tyrosine." []
synonym: "L-Tyrosine sodium salt (1:2)" RELATED [ChemIDplus:]
synonym: "L-Tyrosine disodium salt" RELATED [ChemIDplus:]
synonym: "disodium L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9NNa2O3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASIYFCYUCMQNGK-JZGIKJSDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:53730
name: remazole orange-3R
def: "An azo dye having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene." []
synonym: "disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Brilliant orange 3R" RELATED [ChemIDplus:]
synonym: "C20H17N3Na2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHHGSXPASZBLGC-VPMNAVQSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533
is_a: CHEBI:35850
is_a: CHEBI:38700

[Term]
id: CHEBI:53731
name: remazole black-GR
def: "A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene." []
synonym: "Remazol Black GF" RELATED [ChemIDplus:]
synonym: "Reactive Black 5" RELATED [ChemIDplus:]
synonym: "tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Remazol black B" RELATED [ChemIDplus:]
synonym: "C26H21N5Na4O19S6" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFIYIRIMGZMCPC-YOLJWEMLSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48960
is_a: CHEBI:35850
is_a: CHEBI:38700

[Term]
id: CHEBI:53767
name: chloramine T
def: "Sodium salt derivative of toluene-4-sulfonamide with a chloro- substituent in place of an amino hydrogen." []
synonym: "Chlorazene" RELATED [ChemIDplus:]
synonym: "Sodium p-toluenesulfonylchloramide" RELATED [ChemIDplus:]
synonym: "Tampules" RELATED [ChemIDplus:]
synonym: "Chlorina Aktivin" RELATED [ChemIDplus:]
synonym: "Monochloramine T" RELATED [ChemIDplus:]
synonym: "Tosylchloramide sodique" RELATED [ChemIDplus:]
synonym: "Chlorazan" RELATED [ChemIDplus:]
synonym: "Chlorseptol" RELATED [ChemIDplus:]
synonym: "Multichlor" RELATED [ChemIDplus:]
synonym: "Chloraseptine" RELATED [ChemIDplus:]
synonym: "Tosylchloramidum natricum" RELATED [ChemIDplus:]
synonym: "Heliogen" RELATED [ChemIDplus:]
synonym: "Acti-chlore" RELATED [ChemIDplus:]
synonym: "Chlorosol" RELATED [ChemIDplus:]
synonym: "sodium chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tochlorine" RELATED [ChemIDplus:]
synonym: "Chloramine-t" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorasan" RELATED [ChemIDplus:]
synonym: "Chlorozone" RELATED [ChemIDplus:]
synonym: "Sodium tosylchloramide" RELATED [ChemIDplus:]
synonym: "Chloralone" RELATED [ChemIDplus:]
synonym: "Mannolite" RELATED [ChemIDplus:]
synonym: "Sodium N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:]
synonym: "Sodium chloramine T" RELATED [ChemIDplus:]
synonym: "Sodium p-toluenesulfonchloramide" RELATED [ChemIDplus:]
synonym: "Tosilcloramida sodica" RELATED [ChemIDplus:]
synonym: "Tolamine" RELATED [ChemIDplus:]
synonym: "Chloramine-T" RELATED [ChemIDplus:]
synonym: "(N-Chloro-p-toluenesulfonamido)sodium" RELATED [ChemIDplus:]
synonym: "Chlorazone" RELATED [ChemIDplus:]
synonym: "N-Chloro-p-toluenesulfonamide sodium" RELATED [ChemIDplus:]
synonym: "C7H7ClNNaO2S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDQQXEISLMTGAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31204
name: sodium 4-aminohippurate
def: "The sodium salt of 4-aminohippuric acid." []
synonym: "Monosodium p-aminohippurate" RELATED [ChemIDplus:]
synonym: "p-Aminohippuric acid sodium salt" RELATED [ChemIDplus:]
synonym: "sodium [(4-aminobenzoyl)amino]acetate" RELATED [IUPAC:]
synonym: "PAH" RELATED [DrugBank:]
synonym: "sodium N-(4-aminobenzoyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium p-aminophippurate" RELATED [KEGG DRUG:]
synonym: "Aminohippurate sodium" RELATED [KEGG DRUG:]
synonym: "Paraaminohippurate" RELATED [KEGG DRUG:]
synonym: "4-Aminohippursaeure natriumsalz" RELATED [ChemIDplus:]
synonym: "Sodium para-Aminohippurate" RELATED [DrugBank:]
synonym: "Natrium 4-aminohippurat" RELATED [ChEBI:]
synonym: "p-Aminohippurate sodium" RELATED [KEGG DRUG:]
synonym: "Aminohippuric acid Sodium salt" RELATED [DrugBank:]
synonym: "N-(4-Aminobenzoyl)glycine monosodium salt" RELATED [ChemIDplus:]
synonym: "C9H9N2NaO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNZMYCAEMNVPHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:55387
name: monosodium acetylide
def: "The salt formed from the acetylide monoanion and a single sodium cation." []
synonym: "sodium ethynide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HNa" RELATED FORMULA [ChEBI:]
synonym: "[Na+].C#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFDZETWZUCDYMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55386
is_a: CHEBI:38700

[Term]
id: CHEBI:55388
name: disodium acetylide
def: "The salt formed from the acetylide dianion and two sodium cations." []
synonym: "disodium ethynediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2Na2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[C-]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2.2Na/c1-2;;/q-2;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAJKHNTVDCZXPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55386
is_a: CHEBI:38700

[Term]
id: CHEBI:31363
name: carumonam sodium
def: "The disodium salt of carumonam." []
synonym: "Carumonam sodium" EXACT [KEGG COMPOUND:]
synonym: "Carumonam disodium salt" RELATED [ChemIDplus:]
synonym: "disodium ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12N6O10S2.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C12H12N6Na2O10S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGGXRVPCJUKHTQ-AHCAJXDVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31384
name: cefuzonam sodium
def: "The sodium salt of cefuzonam." []
synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CZON" RELATED [ChemIDplus:]
synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefzoname sodium" RELATED [ChemIDplus:]
synonym: "C16H14N7O5S4.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C16H14N7NaO5S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N7O5S4.Na/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8;/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b21-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCMSQWPLFBUUKW-IXLPVNPSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3512
name: ceftizoxime sodium
def: "The sodium salt of ceftizoxime." []
synonym: "CZX" RELATED [KEGG DRUG:]
synonym: "Ceftizoxime sodium" EXACT [KEGG COMPOUND:]
synonym: "Ceftizoxim-natrium" RELATED [ChemIDplus:]
synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N5O5S2.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C13H12N5NaO5S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADLFUPFRVXCDMO-LIGXYSTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:59033
name: metamizole sodium
def: "The sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic." []
synonym: "meamizol sodico" RELATED INN [DrugBank:]
synonym: "Novalgin" RELATED [ChemIDplus:]
synonym: "Methylmelubrin" RELATED [ChemIDplus:]
synonym: "Mexican aspirin" RELATED [ChEBI:]
synonym: "aminopyrine sodium sulfonate" RELATED [NIST Chemistry WebBook:]
synonym: "dipyrone [anhydrous]" RELATED [NIST Chemistry WebBook:]
synonym: "Sulpyrine" RELATED [ChemIDplus:]
synonym: "Analgin" RELATED [ChemIDplus:]
synonym: "Algocalmin" RELATED [ChemIDplus:]
synonym: "Analgin (sodium salt)" RELATED [ChEBI:]
synonym: "sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dipyrone" RELATED [DrugBank:]
synonym: "Noraminophenazone methanesulfonate sodium salt" RELATED [ChemIDplus:]
synonym: "metamizole sodique" RELATED INN [DrugBank:]
synonym: "Methampyrone" RELATED [ChemIDplus:]
synonym: "Sodium (antipyrinylmethylamino)methanesulfonate" RELATED [ChemIDplus:]
synonym: "Neomelurbrin" RELATED [ChemIDplus:]
synonym: "Sodium methylaminoantipyrine methanesulfonate" RELATED [ChemIDplus:]
synonym: "metamizolum natricum" RELATED INN [DrugBank:]
synonym: "Sodium noramidopyrine methanesulfonate" RELATED [ChemIDplus:]
synonym: "Noraminophenazone sodium mesylate" RELATED [ChemIDplus:]
synonym: "C13H16N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJGAAPFSPWAYTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:38700

[Term]
id: CHEBI:128458
name: disodium cromoglycate
alt_id: CHEBI:3922
alt_id: CHEBI:106480
alt_id: CHEBI:3923
def: "The disodium salt of cromoglycic acid." []
synonym: "Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)" RELATED [ChemIDplus:]
synonym: "cromoglicic acid" RELATED INN [KEGG DRUG:]
synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium cromolyn" RELATED [ChemIDplus:]
synonym: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" RELATED [ChemIDplus:]
synonym: "Cromolyn sodium" RELATED [KEGG DRUG:]
synonym: "Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan" RELATED [ChemIDplus:]
synonym: "disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" RELATED [ChemIDplus:]
synonym: "Sodium cromoglicate" RELATED [KEGG DRUG:]
synonym: "Cromoglycate disodium" RELATED [ChemIDplus:]
synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" RELATED [ChemIDplus:]
synonym: "Sodium cromoglycate" RELATED [ChemIDplus:]
synonym: "Cromoglicic acid" RELATED [ChemIDplus:]
synonym: "Cromolyn" RELATED [KEGG COMPOUND:]
synonym: "Natrium cromoglicat" RELATED [ChemIDplus:]
synonym: "disodium cromoglycate" EXACT [ChEMBL:]
synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "Sodium salt of 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid" RELATED [ChEMBL:]
synonym: "FPL-670" RELATED [ChEMBL:]
synonym: "disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate" RELATED [ChEMBL:]
synonym: "disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate" RELATED [ChEMBL:]
synonym: "DSCG" RELATED [ChEMBL:]
synonym: "C23H14Na2O11" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLARUOGDXDTHEH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:9405
name: tartrazine
def: "A synthetic lemon yellow azo dye used as a food colouring." []
synonym: "trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "FD & C Yellow no. 5" RELATED [ChemIDplus:]
synonym: "Acid yellow 23" RELATED [ChemIDplus:]
synonym: "Tartrazine" EXACT [KEGG COMPOUND:]
synonym: "CI 19140" RELATED [ChemIDplus:]
synonym: "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt" RELATED [ChemIDplus:]
synonym: "C16H9N4O9S2.3Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C16H9N4Na3O9S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJMBCXLDXJUMFB-GLCFPVLVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:38700
is_a: CHEBI:37533

[Term]
id: CHEBI:5164
name: fosinopril sodium
def: "The sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." []
synonym: "fosinopril sodium" EXACT [KEGG DRUG:]
synonym: "sodium (2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H45NNaO7P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVTJZMHAIQQZTL-HREVRLCXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:26043
is_a: CHEBI:38700

[Term]
id: CHEBI:59164
name: balsalazide disodium
def: "The dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis." []
synonym: "balsalazide sodium" RELATED [ChEBI:]
synonym: "sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)" RELATED [IUPAC:]
synonym: "bisalazine disodium" RELATED [ChEBI:]
synonym: "disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate" RELATED [ChEBI:]
synonym: "bisalazide sodique" RELATED [ChEBI:]
synonym: "disodium balsalazide" RELATED [KEGG DRUG:]
synonym: "natrii balsalazidum" RELATED [ChEBI:]
synonym: "disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate" RELATED [ChEBI:]
synonym: "C17H17N3Na2O8" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDCNKOBSQURQOZ-MVIJUDHYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:35505

[Term]
id: CHEBI:140536
name: bromfenac sodium salt
def: "The sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form." []
synonym: "bromfenac sodium" RELATED [ChemIDplus:]
synonym: "Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate" RELATED [ChEMBL:]
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11BrNNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZFGMQJYAFHESD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:22726
is_a: CHEBI:48975
is_a: CHEBI:37141

[Term]
id: CHEBI:59176
name: bromfenac sodium salt sesquihydrate
def: "The sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." []
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:]
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [IUPAC:]
synonym: "sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate" RELATED [ChemIDplus:]
synonym: "bromfenac sodium hydrate" RELATED [KEGG DRUG:]
synonym: "bromfenac sodium" RELATED [KEGG DRUG:]
synonym: "sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:]
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromfenac monosodium salt sesquihydrate" RELATED [ChEBI:]
synonym: "C30H28Br2N2Na2O9" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPOSVVJOVKVBPW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:22726
is_a: CHEBI:48975
is_a: CHEBI:35505
is_a: CHEBI:37141

[Term]
id: CHEBI:31377
name: cefpiramide sodium
def: "The sodium salt of cefpiramide." []
synonym: "sodium (6R,7R)-7-((R)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:]
synonym: "Cefpiramide sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium (6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H23N8NaO7S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIWWMGQFMUUYIY-ALLHVENQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3545
name: cephapirin sodium
def: "The sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci." []
synonym: "monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:]
synonym: "Sodium cefapirin" RELATED [KEGG COMPOUND:]
synonym: "sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:]
synonym: "Cefapirin sodium" RELATED [KEGG COMPOUND:]
synonym: "Cephapirin sodium" EXACT [KEGG COMPOUND:]
synonym: "C17H16N3NaO6S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGEOUKPOQQEQSX-OALZAMAHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:38700

[Term]
id: CHEBI:59247
name: sulcofuron-sodium
def: "The sodium salt of sulcofuron." []
synonym: "N-3,4-Dichlorophenyl N-5-chloro-2-(2-sodium sulfonyl-4-chlorophenoxy)phenyl urea" RELATED [ChemIDplus:]
synonym: "sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3,4-Dichlorophenyl)-N'-2-(2-sulfo-4-chlorophenoxy)-5-chlorophenyl urea sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate" RELATED [ChemIDplus:]
synonym: "Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate" RELATED [ChemIDplus:]
synonym: "Sulcofuron" RELATED [ChemIDplus:]
synonym: "C19H11Cl4N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMGNJWORLGLLHQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:38700
is_a: CHEBI:47857

[Term]
id: CHEBI:34617
name: cefotetan disodium
def: "The disodium salt of cefotetan." []
synonym: "disodium 7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefotetan disodium" EXACT [KEGG COMPOUND:]
synonym: "Cefotetan sodium" RELATED [KEGG COMPOUND:]
synonym: "disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H15N7Na2O8S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQQALMSFFARWPK-GLHLDKNHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:59390
name: cephalexin sodium
def: "The sodium salt of cephalexin." []
synonym: "cefalexin sodium" RELATED [ChEBI:]
synonym: "sodium (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O4S.Na/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZDYPHVJLWMLJI-CYJZLJNKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:3559
name: cerivastatin sodium
def: "The sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." []
synonym: "(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate" RELATED [ChemIDplus:]
synonym: "sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H33FNNaO5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPUADMRJQVPIAS-QCVDVZFFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:59511
name: cilastatin sodium
def: "The monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products." []
synonym: "sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:]
synonym: "sodium (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate" RELATED [ChemIDplus:]
synonym: "sodium (2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt" RELATED [ChEBI:]
synonym: "C16H25N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXPBTTUOVWMPJN-QBNHLFMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:7477
name: naproxen sodium
def: "The sodium salt of naproxen." []
synonym: "sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate" RELATED [ChemIDplus:]
synonym: "C14H13NaO3" RELATED FORMULA [ChEBI:]
synonym: "C14H13O3.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDBRNDSHEYLDJV-FVGYRXGTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:59586
name: clodronic acid disodium salt
def: "The disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." []
synonym: "clodronate disodium" RELATED [KEGG DRUG:]
synonym: "disodium (dichloromethylene)diphosphonate" RELATED [ChemIDplus:]
synonym: "clodronate sodium" RELATED [ChemIDplus:]
synonym: "sodium clodronate" RELATED [ChemIDplus:]
synonym: "clodronic acid disodium salt" EXACT [KEGG DRUG:]
synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium clodronate" RELATED [ChemIDplus:]
synonym: "disodium dichloromethylene diphosphonate" RELATED [ChemIDplus:]
synonym: "disodium dihydrogen (dichloromethylene)diphosphonate" RELATED [ChemIDplus:]
synonym: "disodium (dichloromethylene)bisphosphonate" RELATED [ChemIDplus:]
synonym: "CH2Cl2Na2O6P2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJKBJIYDJLVSAO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:59587
name: disodium clodronate tetrahydrate
def: "The tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." []
synonym: "disodium (dichloromethylene)disphosphonate tetrahydrate" RELATED [ChEBI:]
synonym: "clodronate disodium" RELATED [ChEBI:]
synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water(1/4)" EXACT IUPAC_NAME [IUPAC:]
synonym: "clodronate disodium tetrahydrate" RELATED [ChEBI:]
synonym: "CH10Cl2Na2O10P2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWHPUCFOTRBMGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:34650
name: colistimethate sodium
alt_id: CHEBI:597110
def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic derivative, it is used in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." []
synonym: "sodium colistinemethanesulfonate" RELATED [ChemIDplus:]
synonym: "colistimethate sodium" RELATED INN [ChemIDplus:]
synonym: "Colistin sodium methanesulfonate" RELATED [KEGG COMPOUND:]
synonym: "sodium colistimethate" RELATED [ChemIDplus:]
synonym: "pentasodium colistinmethanesulfonate" RELATED [ChemIDplus:]
synonym: "colistimethate" RELATED [DrugBank:]
synonym: "colistin sulfomethate sodium" RELATED [ChemIDplus:]
synonym: "sodium colistin methanesulfonate" RELATED [ChemIDplus:]
synonym: "colistin sulfomethate" RELATED [ChemIDplus:]
synonym: "Colistimethate sodium" EXACT [KEGG COMPOUND:]
synonym: "Colistin methanesulfonate" RELATED [ChEMBL:]
synonym: "C57H102N16Na5O28S5R" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
is_a: CHEBI:59062
is_a: CHEBI:25903
is_a: CHEBI:38700

[Term]
id: CHEBI:59663
name: colistin A sodium methanesulfonate
def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." []
synonym: "polymyxin E1 sulfomethate sodium" RELATED [ChEBI:]
synonym: "polymyxin E1 sodium methanesulfonate" RELATED [ChEBI:]
synonym: "colistin A sulfomethate sodium" RELATED [ChEBI:]
synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H105N16Na5O28S5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQWHCHZFYPIVRV-VLLYEMIKSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:59062
is_a: CHEBI:25903

[Term]
id: CHEBI:59664
name: colistin B sodium methanesulfonate
def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." []
synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "polymyxin E2 sulfomethate sodium" RELATED [ChEBI:]
synonym: "colistin B sulfomethate sodium" RELATED [ChEBI:]
synonym: "polymyxin E2 sodium methanesulfonate" RELATED [ChEBI:]
synonym: "C57H103N16Na5O28S5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H108N16O28S5.5Na/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95;;;;;/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+;;;;;/m1...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZLRYLCDDODFHL-WSNMVEPOSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:25903
is_a: CHEBI:59062

[Term]
id: CHEBI:4318
name: dantrolene sodium (anhydrous)
def: "The anhydrous sodium salt of dantrolene." []
synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin sodium" RELATED [ChemIDplus:]
synonym: "anhydrous dantrolene sodium" RELATED [ChEBI:]
synonym: "dantrolene sodium" RELATED [ChemIDplus:]
synonym: "Dantrolene sodium anhydrous" RELATED [KEGG COMPOUND:]
synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9N4NaO5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSRLIXGNPXAZHD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:184644
name: dantrolene sodium hemiheptahydrate
def: "A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium." []
synonym: "dantrolene sodium" RELATED [ChEBI:]
synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "DANTROLENE SODIUM" RELATED [ChEMBL:]
synonym: "C28H32N8Na2O17" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTWQNYPDAUSXBC-CDJGKPBYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59715
name: sodium squarate
def: "The disodium salt of squaric acid." []
synonym: "disodium squarate" RELATED [ChEBI:]
synonym: "disodium 3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4Na2O4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4.2Na/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNUVOQUVNRHMOA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59713
is_a: CHEBI:38700

[Term]
id: CHEBI:60070
name: ertapenem sodium
def: "The monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to  renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required." []
synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:]
synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxyphenyl)carbamoyl]-3-pyrrolidinyl}thio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:]
synonym: "C22H24N3NaO7S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXNAQFZBWUNWJM-HRXMHBOMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:141644
name: trisodium phosphonoformate
def: "The trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." []
synonym: "foscarnet sodium" RELATED INN [KEGG DRUG:]
synonym: "trisodium phosphonoformate" EXACT [ChEMBL:]
synonym: "trisodium dioxidophosphinecarboxylate oxide" RELATED [ChEMBL:]
synonym: "trisodium carboxyphosphate (anhydrous)" RELATED [ChEBI:]
synonym: "foscarneto sodico" RELATED INN [ChemIDplus:]
synonym: "foscarnet sodique" RELATED INN [ChemIDplus:]
synonym: "FOSCARNET SODIUM" RELATED [ChEMBL:]
synonym: "foscarnetum natricum" RELATED INN [ChemIDplus:]
synonym: "trisodium carboxyphosphate" RELATED [ChemIDplus:]
synonym: "trisodium phosphonoformate (anhydrous)" RELATED [ChEBI:]
synonym: "foscarnet sodium" RELATED [ChEMBL:]
synonym: "CNa3O5P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFHAXXVZCFXGOQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:60269
name: trisodium phosphonoformate hexahydrate
def: "The hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." []
synonym: "trisodium phosphonoformate hexahydrate" EXACT [KEGG DRUG:]
synonym: "foscarnet sodium hexahydrate" RELATED [KEGG DRUG:]
synonym: "CH12Na3O11P" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILRVASBWNRYBFD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:60773
name: porfimer sodium
def: "The sodium salt of porfimer. The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2. After addition of hydrochloric acid and/or sodium hydroxide to pH 7.2 - 7.9, it is used as a photosensitiser in photodynamic therapy of non-small cell lung cancer, oesophageal cancer, and superficial bladder cancer. The drug is administered by slow intravenous injection and accumulates in malignant tissue. After 40-50 hours, it is activated by laser light at 630 nm, delivered to the tumour using a fibre optic guide. Subsequent spin transfer to oxygen molecules within the tissue, generates highly reactive singlet oxygen, and subsequent radical reactions generate superoxide and hydroxyl radicals. Propagation of radical reactions ultimately kills the tumour cells." []
synonym: "porfimer sodico" RELATED INN [ChemIDplus:]
synonym: "Photofrin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "porfimer sodium" RELATED INN [ChemIDplus:]
synonym: "porfimerum natricum" RELATED INN [ChemIDplus:]
synonym: "porfimere sodique" RELATED INN [ChemIDplus:]
is_a: CHEBI:38700

[Term]
id: CHEBI:6834
name: methohexital sodium
def: "The sodium salt of methohexital." []
synonym: "Brevital sodium" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Brietal Sodium" RELATED BRAND_NAME [ChEBI:]
synonym: "sodium methohexital" RELATED [ChemIDplus:]
synonym: "sodium 5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 5-allyl-1-methyl-5-(1-methyl-2- pentynyl)barbiturate" RELATED [ChemIDplus:]
synonym: "methohexitone sodium" RELATED [ChemIDplus:]
synonym: "Brevital" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C14H17N2NaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXZREBVGAGZHS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:32124
name: secobarbital sodium
def: "The monosodium salt of secobarbital." []
synonym: "sodium secobarbital" RELATED [ChemIDplus:]
synonym: "sodium 2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "secobarbitone sodium" RELATED [ChemIDplus:]
synonym: "sodium 5-allyl-5-(1-methylbutyl)barbiturate" RELATED [ChemIDplus:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61000
name: erythrosine sodium
def: "An organic sodium salt that has as its counterion a tetraiodofluorescein dianion." []
synonym: "disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythrosin" RELATED [ChemIDplus:]
synonym: "FD&C Red No. 3" RELATED [ChemIDplus:]
synonym: "1427 Red" RELATED [ChemIDplus:]
synonym: "Erythrosine sodium (close form)" RELATED [ChemIDplus:]
synonym: "Acid red 51" RELATED [ChemIDplus:]
synonym: "Erythrosine" RELATED [ChemIDplus:]
synonym: "2,4,5,7-Tetraiodofluorescein disodium salt" RELATED [ChemIDplus:]
synonym: "1671 Red" RELATED [ChemIDplus:]
synonym: "Erythrosin BS" RELATED [ChemIDplus:]
synonym: "3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium salt" RELATED [ChemIDplus:]
synonym: "2',4',5',7'-Tetraiodofluoroescein disodium salt" RELATED [ChemIDplus:]
synonym: "Erythrosin B" RELATED [ChemIDplus:]
synonym: "Erythrosin B sodium salt" RELATED [ChemIDplus:]
synonym: "Food Color Red 3" RELATED [ChemIDplus:]
synonym: "Aizen Food Red 3" RELATED [ChemIDplus:]
synonym: "Aizen erythrosine" RELATED [ChemIDplus:]
synonym: "C20H8I4Na2O5" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,9,18,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRPPCKNTXBSLNK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:31632
name: fondaparinux sodium
def: "An organic sodium salt, being the decasodium salt of fondaparinux." []
synonym: "Arixtra" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, decasodium salt" RELATED [ChemIDplus:]
synonym: "decasodium methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H45N3Na10O49S8" RELATED FORMULA [ChEBI:]
synonym: "C31H43N3O49S8.10Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEKSTYNIJLDDAZ-JASSWCPGSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61039
name: sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose
def: "An organic sodium salt comprising the monosodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine" []
synonym: "sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "sodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24NNaO14S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YODWMXAQPLYMJP-CZTWLNPSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61045
name: sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
def: "An organic sodium salt comprising the monosodium salt of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine." []
synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "Na beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "C22H37N2NaO19S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZKDTXZLXUULRO-GDZJUOCTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61052
name: disodium 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine
def: "An organic sodium salt comprising the disodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" []
synonym: "Na2 6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "disodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46N2Na2O27S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O27S2.2Na/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48;;/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBWQYROMSQCSTM-XTBFJDAWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61217
name: monosodium benzylpenicilloate
def: "An organic sodium salt having benzylpenicilloate as the counterion." []
synonym: "monosodium D-alpha-benzylpenicilloate" RELATED [ChEBI:]
synonym: "sodium (2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFLWEQBVKFKCSB-GRMSKOJTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:61226
name: 2-benzyl-4-sodium oxidomethylene-5-oxazolone
def: "An organic sodium salt having 2-benzyl-4-oxidomethylene-5-oxazolone as the counterion." []
synonym: "sodium (2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-benzyl-4-sodium hydroxymethylene-5-oxazolone" RELATED [ChEBI:]
synonym: "2-benzyl-4-hydroxymethylene-5-oxazolinone sodium salt" RELATED [ChEBI:]
synonym: "C11H8NNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPXVQIOSITVUNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:9561
name: thiopental sodium
def: "An organic sodium salt having thiopental(1-) as the counter-ion." []
synonym: "thiopental sodium" RELATED INN [ChemIDplus:]
synonym: "sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:]
synonym: "sodium pentothal" RELATED [ChemIDplus:]
synonym: "sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:]
synonym: "thiopentone sodium" RELATED [ChEBI:]
synonym: "sodium thiopental" RELATED [ChemIDplus:]
synonym: "thiopental sodique" RELATED INN [ChemIDplus:]
synonym: "monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate" RELATED [ChemIDplus:]
synonym: "penthiobarbital sodium" RELATED [ChemIDplus:]
synonym: "thiopentalum natricum" RELATED INN [ChemIDplus:]
synonym: "tiopental sodico" RELATED INN [ChemIDplus:]
synonym: "sodium thiopentobarbital" RELATED [ChemIDplus:]
synonym: "sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium thiopentone" RELATED [ChemIDplus:]
synonym: "sodium pentothiobarbital" RELATED [ChemIDplus:]
synonym: "C11H17N2NaO2S" RELATED FORMULA [ChEBI:]
synonym: "C11H17N2O2S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWLILQARPMWUHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:62956
name: sodium dimethylarsinate
def: "The organic sodium salt of dimethylarsinate." []
synonym: "sodium dimethyl arsonide" RELATED [SUBMITTER:]
synonym: "((Dimethylarsino)oxy)sodium As-oxide" RELATED [ChemIDplus:]
synonym: "Dimethylarsinic acid sodium salt" RELATED [ChemIDplus:]
synonym: "Cacodylate de sodium" RELATED [ChemIDplus:]
synonym: "Hydroxydimethylarsine oxide, sodium salt" RELATED [ChemIDplus:]
synonym: "Sodium salt of cacodylic acid" RELATED [ChemIDplus:]
synonym: "Sodium dimethyl arsinate" RELATED [ChemIDplus:]
synonym: "sodium cacodylate" RELATED [SUBMITTER:]
synonym: "((Dimethylarsino)oxy)sodium-As-oxide" RELATED [ChemIDplus:]
synonym: "Cacodylic acid sodium salt" RELATED [ChemIDplus:]
synonym: "C2H6AsNaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].C[As](C)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHQKEDIOMGYHEB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:62955
name: sodium 2-(N-morpholino)ethanesulfonate
def: "The organic sodium salt that is the sodium salt of 2-(N-morpholino)ethanesulfonic acid." []
synonym: "MES sodium salt" RELATED [SUBMITTER:]
synonym: "sodium MES" RELATED [SUBMITTER:]
synonym: "MES-Na" RELATED [ChEBI:]
synonym: "sodium 2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:]
synonym: "2-(N-Morpholino)ethanesulfonic acid sodium salt" RELATED [SUBMITTER:]
synonym: "4-Morpholineethanesulfonic acid, sodium salt (1:1)" RELATED [ChemIDplus:]
synonym: "Sodium 4-morpholin-1-ylethylsulphonate" RELATED [ChemIDplus:]
synonym: "4-Morpholineethanesulfonic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "sodium 2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NNaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRHWMYKYLWNHTL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:62965
name: sodium formate
def: "The organic sodium salt of formic acid." []
synonym: "Sodium methanoate" RELATED [NIST Chemistry WebBook:]
synonym: "formic acid, sodium salt" RELATED [SUBMITTER:]
synonym: "Formic acid, sodium salt (1:1)" RELATED [ChemIDplus:]
synonym: "FORMIC ACID, NA SALT" RELATED [ChemIDplus:]
synonym: "sodium formiate" RELATED [ChEBI:]
synonym: "CHNaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLBBKKJFGFRGMU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:62983
name: sodium malonate
def: "The organic sodium salt formed between sodium and malonic acid (molar ratio 2:1)." []
synonym: "disodium propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propanedioic acid, sodium salt (1:2)" RELATED [ChemIDplus:]
synonym: "sodium malonate dibasic" RELATED [SUBMITTER:]
synonym: "Malonic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "Propanedioic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "malonic acid disodium salt" RELATED [SUBMITTER:]
synonym: "disodium malonate" RELATED [SUBMITTER:]
synonym: "Malonic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "C3H2Na2O4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRWXGRGLHYDWPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:63017
name: sodium L-tartrate
def: "The organic sodium salt that is the disodium salt of L-tartaric acid." []
synonym: "Tartaric acid, disodium salt" RELATED [ChemIDplus:]
synonym: "disodium (R-(R*,R*))-2,3-dihydroxybutanedioate" RELATED [ChemIDplus:]
synonym: "Sodium L-(+)-tartrate" RELATED [ChemIDplus:]
synonym: "Bisodium tartrate" RELATED [ChemIDplus:]
synonym: "disodium tartrate" RELATED [SUBMITTER:]
synonym: "(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "Sodium tartrate" RELATED [ChEBI:]
synonym: "disodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disodium salt of L-(+)-tartaric acid" RELATED [ChemIDplus:]
synonym: "Disodium L-(+)-tartrate" RELATED [ChemIDplus:]
synonym: "C4H4Na2O6" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HELHAJAZNSDZJO-OLXYHTOASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:63019
name: potassium sodium L-tartrate
def: "The organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1)." []
synonym: "sodium potassium tartrate" RELATED [ChEBI:]
synonym: "Seignette salt" RELATED [ChemIDplus:]
synonym: "Monopotassium monosodium tartrate" RELATED [ChemIDplus:]
synonym: "Sodium potassium L-tartrate" RELATED [ChemIDplus:]
synonym: "2,3-Dihydroxybutanedioic acid, monopotassium monosodium salt" RELATED [ChemIDplus:]
synonym: "potassium sodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium potassium salt of L-(+)-tartaric acid" RELATED [ChemIDplus:]
synonym: "Rochelle salt" RELATED [ChemIDplus:]
synonym: "Tartaric acid, monopotassium monosodium salt" RELATED [ChemIDplus:]
synonym: "ROCHELLE SALTS" RELATED [SUBMITTER:]
synonym: "C4H4KNaO6" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCNRYVRMXRIQR-OLXYHTOASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:38700

[Term]
id: CHEBI:63055
name: disodium PIPES
def: "An organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent." []
synonym: "PIPES disodium salt" RELATED [SUBMITTER:]
synonym: "Piperazine, N,N'-bis(2-ethanesulfonic acid) disodium salt" RELATED [ChemIDplus:]
synonym: "1,4-Piperazinediethanesulfonic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "1,4-Piperazinediethanesulfonic acid, sodium salt (1:2)" RELATED [ChemIDplus:]
synonym: "disodium 2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disodium piperazine-1,4-diethanesulphonate" RELATED [ChemIDplus:]
synonym: "1,4-Piperazinediethanesulfonic acid disodium salt" RELATED [SUBMITTER:]
synonym: "Piperazine-1,4-bis(2-ethanesulfonic acid) disodium salt" RELATED [SUBMITTER:]
synonym: "C8H16N2Na2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMHSTJRPSVFLMT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:63125
name: EDTA trisodium salt
def: "The organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA." []
synonym: "(ethylenedinitrilo)tetraacetic acid trisodium salt" RELATED [ChEBI:]
synonym: "N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium salt" RELATED [ChEBI:]
synonym: "edetate trisodium" RELATED [ChEBI:]
synonym: "EDTA trisodium" RELATED [ChEBI:]
synonym: "ethylenediaminetetraacetic acid trisodium salt" RELATED [SUBMITTER:]
synonym: "trisodium 2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trisodium ethylenediaminetetraacetate" RELATED [ChEBI:]
synonym: "trisodium salt of ethylenediaminetetraacetic acid" RELATED [ChEBI:]
synonym: "C10H13N2Na3O8" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZKRHPLGUJDVAR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:63077
name: monosodium PIPES
def: "An organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent." []
synonym: "sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium PIPES" RELATED [ChEBI:]
synonym: "Sodium hydrogen piperazine-1,4-diethanesulphonate" RELATED [ChemIDplus:]
synonym: "1,4-Piperazinediethanesulfonic acid, sodium salt (1:1)" RELATED [ChemIDplus:]
synonym: "1,4-piperazinediethanesulfonic acid sodium salt" RELATED [SUBMITTER:]
synonym: "piperazine-N,N'-bis(2-ethanesulfonic acid) sodium salt" RELATED [SUBMITTER:]
synonym: "Piperazine-1,4-diethanesulfonate, sodium salt" RELATED [ChemIDplus:]
synonym: "PIPES monosodium salt" RELATED [ChEBI:]
synonym: "PIPES monosodium" RELATED [ChemIDplus:]
synonym: "1,4-Piperazinediethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:]
synonym: "C8H17N2NaO6S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGGAIRCLBMGXCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38700

[Term]
id: CHEBI:38702
name: inorganic sodium salt
synonym: "inorganic sodium salts" RELATED [ChEBI:]
is_a: CHEBI:24839
is_a: CHEBI:26714

[Term]
id: CHEBI:26709
name: sodium hydrogensulfite
def: "A sulfite salt that has formula HNaO3S." []
synonym: "sodium bisulphite" RELATED [ChemIDplus:]
synonym: "sodium bisulfite" RELATED [ChemIDplus:]
synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus:]
synonym: "Natriumbisulfit" RELATED [ChEBI:]
synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumhydrogensulfit" RELATED [ChEBI:]
synonym: "NaHSO3" RELATED [IUPAC:]
synonym: "saures Natriumsulfit" RELATED [ChEBI:]
synonym: "primaeres Natriumsulfit" RELATED [ChEBI:]
synonym: "HNaO3S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OS([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAQJAXMDSEUJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702
is_a: CHEBI:48857

[Term]
id: CHEBI:30141
name: sodium tetrahydroaluminate
def: "An inorganic sodium salt that has formula AlH4Na." []
synonym: "sodium aluminum hydride" RELATED [ChemIDplus:]
synonym: "sodium tetrahydroaluminate(1-)" RELATED [ChemIDplus:]
synonym: "sodium aluminum tetrahydride" RELATED [ChemIDplus:]
synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:]
synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum sodium hydride" RELATED [ChemIDplus:]
synonym: "Na[AlH4]" RELATED [ChEBI:]
synonym: "AlH4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.Na.4H/q-1;+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYCIYRTKITUKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:29678
name: sodium metaarsenite
def: "An arsenic molecular entity that has formula As3Na3O7." []
synonym: "sodium metaarsenite" EXACT [ChemIDplus:]
synonym: "Sodium arsenite" RELATED [KEGG COMPOUND:]
synonym: "(NaAsO2)n" RELATED [ChEBI:]
synonym: "NaAsO2" RELATED [ChEBI:]
synonym: "sodium meta-arsenite" RELATED [ChEBI:]
synonym: "Sodium dioxoarsenate" RELATED [KEGG COMPOUND:]
synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI:]
synonym: "As3Na3O7" RELATED FORMULA [ChEBI:]
synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/As3O7.3Na/c4-1(5)9-3(8)10-2(6)7;;;/q-5;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMHFAZFKCQGNFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22632
is_a: CHEBI:38702

[Term]
id: CHEBI:35607
name: trisodium vanadate
alt_id: CHEBI:475853
def: "An inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-)" []
synonym: "sodium vanadate" RELATED [ChemIDplus:]
synonym: "sodium vanadate(V)" RELATED [ChemIDplus:]
synonym: "trisodium orthovanadate" RELATED [ChemIDplus:]
synonym: "sodium vanadium oxide" RELATED [ChemIDplus:]
synonym: "Na3VO4" RELATED [IUPAC:]
synonym: "trisodium trioxido(oxo)vanadium" RELATED [ChEBI:]
synonym: "vanadic acid (H3VO4), sodium salt" RELATED [ChemIDplus:]
synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetraoxovanadate(3-)" RELATED [ChemIDplus:]
synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadic acid, trisodium salt" RELATED [ChemIDplus:]
synonym: "trisodium vanadate" EXACT [ChemIDplus:]
synonym: "vanadate (VO4(3-)), trisodium" RELATED [ChemIDplus:]
synonym: "sodium o-vanadate" RELATED [ChemIDplus:]
synonym: "sodium pervanadate" RELATED [ChemIDplus:]
synonym: "trisodium tetraoxovanadate" RELATED [ChemIDplus:]
synonym: "sodium vanadate (ortho)" RELATED [ChemIDplus:]
synonym: "Na3O4V" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Na.4O.V/q3*+1;;3*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHIXIJGXTJIKRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:32149
name: sodium sulfate
def: "An inorganic sodium salt that has formula O4S.2Na." []
synonym: "sodium sulphate" RELATED [NIST Chemistry WebBook:]
synonym: "disodium sulphate" RELATED [NIST Chemistry WebBook:]
synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2SO4" RELATED [IUPAC:]
synonym: "Natriumsulfat" RELATED [NIST Chemistry WebBook:]
synonym: "salt cake" RELATED [NIST Chemistry WebBook:]
synonym: "sodium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:]
synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:]
synonym: "disodium sulfate" RELATED [NIST Chemistry WebBook:]
synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Na2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMZURENOXWZQFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:32586
name: sodium sulfate decahydrate
def: "A hydrate that has formula Na2H20SO14." []
synonym: "disodium sulfate decahydrate" RELATED [ChemIDplus:]
synonym: "Na2SO4.10H2O" RELATED [IUPAC:]
synonym: "sodium sulfate decahydrate" EXACT [IUPAC:]
synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium sulphate decahydrate" RELATED [ChEBI:]
synonym: "Glauber's salt" RELATED [ChemIDplus:]
synonym: "Glaubersalz" RELATED [ChEBI:]
synonym: "Na2H20SO14" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSIJVJUOQBWMIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:38892
name: disodium tetraborate
def: "An inorganic sodium salt that has formula B4H4Na2O9." []
synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetraborate" RELATED [ChemIDplus:]
synonym: "disodium tetraborate" EXACT [ChemIDplus:]
synonym: "sodium borate anhydrous" RELATED [ChemIDplus:]
synonym: "anhydrous borax" RELATED [NIST Chemistry WebBook:]
synonym: "disodium tetraborate, anhydrous" RELATED [ChemIDplus:]
synonym: "B4H4Na2O9" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVSJLTMNAQBTPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:38888
name: borax
def: "A hydrate that has formula B4H20Na2O17." []
synonym: "Na2[B4O5(OH)4].8H2O" RELATED [IUPAC:]
synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium borate decahydrate" RELATED [ChemIDplus:]
synonym: "sodium tetraborate decahydrate" RELATED [ChemIDplus:]
synonym: "borax" EXACT [ChemIDplus:]
synonym: "Jaikin" RELATED [ChemIDplus:]
synonym: "disodium tetraborate decahydrate" RELATED [ChemIDplus:]
synonym: "B4H20Na2O17" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQSOCUIYOAGFKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:39289
name: trisodium hexafluoroaluminate
def: "A perfluorometallate salt that has formula AlF6Na3." []
synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:]
synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus:]
synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium aluminum fluoride" RELATED [ChemIDplus:]
synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus:]
synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus:]
synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus:]
synonym: "Na3AlF6" RELATED [IUPAC:]
synonym: "Na3[AlF6]" RELATED [IUPAC:]
synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:]
synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus:]
synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus:]
synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlF6Na3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=REHXRBDMVPYGJX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702
is_a: CHEBI:51531

[Term]
id: CHEBI:39290
name: cryolite
def: "A mineral originally discovered in Greenland (first described 1799). The name is derived from the Greek kapparhoupsilonomicronsigma (frost) and lambdaiotathetaomicronsigma (stone)." []
synonym: "Eisstein" RELATED [ChEBI:]
synonym: "Greenland spar" RELATED [ChemIDplus:]
synonym: "ice spar" RELATED [ChemIDplus:]
synonym: "Cryolite" EXACT [NIST Chemistry WebBook:]
synonym: "Kryolith" RELATED [ChemIDplus:]
synonym: "AlF6Na3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39289
is_a: CHEBI:39463

[Term]
id: CHEBI:39302
name: beta-cryolite
is_a: CHEBI:39290

[Term]
id: CHEBI:39303
name: alpha-cryolite
is_a: CHEBI:39290

[Term]
id: CHEBI:39483
name: sodium dichromate
def: "An inorganic sodium salt that has formula Cr2Na2O7." []
synonym: "sodium bichromate" RELATED [ChemIDplus:]
synonym: "Natriumdichromat(VI)" RELATED [ChEBI:]
synonym: "sodium dichromate" EXACT [ChemIDplus:]
synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2Cr2O7" RELATED [IUPAC:]
synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2[Cr2O7]" RELATED [ChEBI:]
synonym: "bichromate of soda" RELATED [ChemIDplus:]
synonym: "Natriumdichromat" RELATED [ChemIDplus:]
synonym: "dichromic acid, disodium salt" RELATED [ChemIDplus:]
synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIEOKOFEPABQKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:30178
name: sodium perborate
def: "An inorganic sodium salt that has formula B2H4Na2O8." []
synonym: "Na2[B2(O2)2(OH)4]" RELATED [ChEBI:]
synonym: "Sodium perborate" EXACT [ChemIDplus:]
synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4Na2O8" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBUKJLNBQDQXLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:50985
name: sodium borohydride
def: "A metal tetrahydridoborate that has formula BH4Na." []
synonym: "sodium tetrahydroborate" RELATED [NIST Chemistry WebBook:]
synonym: "sodium tetrahydroborate(1-)" RELATED [NIST Chemistry WebBook:]
synonym: "NaBH4" RELATED [NIST Chemistry WebBook:]
synonym: "borohydrure de sodium" RELATED [ChemIDplus:]
synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrahydridoborate(1-)" RELATED [ChemIDplus:]
synonym: "BH4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4.Na/h1H4;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOQDYZUWIQVZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702
is_a: CHEBI:50987

[Term]
id: CHEBI:53622
name: sodium aurothiosulfate
def: "An inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex." []
synonym: "trisodium bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium gold thiosulfate" RELATED [ChemIDplus:]
synonym: "Gold sodium thiosulfate" RELATED [ChemIDplus:]
synonym: "AuO6S4.Na3" RELATED FORMULA [ChEBI:]
synonym: "AuNa3O6S4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q-1;3*+1;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOSUMFKOSMGVSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:278547
name: sodium azide
def: "The sodium salt of hydrogen azide (hydrazoic acid)." []
synonym: "Azoture de sodium" RELATED [ChemIDplus:]
synonym: "Natriumazid" RELATED [ChemIDplus:]
synonym: "Hydrazoic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "N3Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N3.Na/c1-3-2;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXIPVTKHYLBLMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22680
is_a: CHEBI:38702

[Term]
id: CHEBI:59606
name: sodium hexachloroplatinate
def: "A salt comprising separate sodium cations and octahedral [PtCl6](2-)  anions." []
synonym: "sodium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disodium hexachloroplatinate" RELATED [ChemIDplus:]
synonym: "sodium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Na2Pt" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGFSULIVEYGQQY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:59608
name: sodium tetrachloroplatinate
def: "A salt comprising separate sodium cations and square planar [PtCl4](2-) anions." []
synonym: "sodium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disodium tetrachloroplatinate(2-)" RELATED [ChemIDplus:]
synonym: "Disodium tetrachloroplatinate" RELATED [ChemIDplus:]
synonym: "Sodium chloroplatinite" RELATED [ChemIDplus:]
synonym: "Platinous sodium chloride" RELATED [ChemIDplus:]
synonym: "Sodium platinochloride" RELATED [ChemIDplus:]
synonym: "sodium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Na2Pt" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.2Na.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXSGJRDAUMCHRP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:60720
name: sodium silicate
def: "An inorganic sodium salt having silicate as the counterion." []
synonym: "Sodium sesquisilicate" RELATED [ChemIDplus:]
synonym: "Sodium polysilicate" RELATED [ChemIDplus:]
synonym: "sodium metasilicate" RELATED [ChEBI:]
synonym: "Sodium silicate glass" RELATED [ChemIDplus:]
synonym: "Sodium siliconate" RELATED [ChemIDplus:]
synonym: "disodium oxosilanediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2O3Si" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-][Si]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTHWMYGWWRZVTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702

[Term]
id: CHEBI:63005
name: sodium nitrate
def: "The inorganic nitrate salt of sodium." []
synonym: "Cubic niter" RELATED [ChemIDplus:]
synonym: "Sodium saltpeter" RELATED [ChemIDplus:]
synonym: "sodium trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrate de sodium" RELATED [ChemIDplus:]
synonym: "Nitric acid monosodium salt" RELATED [ChemIDplus:]
synonym: "Sodium(I) nitrate (1:1)" RELATED [ChemIDplus:]
synonym: "Chile saltpeter" RELATED [SUBMITTER:]
synonym: "Niter" RELATED [ChemIDplus:]
synonym: "Nitrate of soda" RELATED [ChemIDplus:]
synonym: "Nitric acid, sodium salt" RELATED [ChemIDplus:]
synonym: "Nitric acid sodium salt (1:1)" RELATED [ChemIDplus:]
synonym: "Nitrate of soda" RELATED [SUBMITTER:]
synonym: "NNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWDWKYIASSYTQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38702
is_a: CHEBI:51084

[Term]
id: CHEBI:29103
name: potassium(1+)
alt_id: CHEBI:49685
alt_id: CHEBI:26219
alt_id: CHEBI:8345
def: "A monoatomic monocation obtained from potassium." []
synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K(+)" RELATED [UniProt:]
synonym: "POTASSIUM ION" RELATED [PDBeChem:]
synonym: "K+" RELATED [KEGG COMPOUND:]
synonym: "K(+)" RELATED [IUPAC:]
synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYPAHLBTDXSSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33504
is_a: CHEBI:37247
is_a: CHEBI:60242
is_a: CHEBI:25414

[Term]
id: CHEBI:26218
name: potassium salt
def: "Any alkali metal salt having potassium(1+) as the cation." []
synonym: "potassium salts" RELATED [ChEBI:]
synonym: "Kaliumsalze" RELATED [ChEBI:]
synonym: "Kaliumsalz" RELATED [ChEBI:]
is_a: CHEBI:26217
is_a: CHEBI:35479

[Term]
id: CHEBI:32029
name: potassium acetate
def: "A potassium salt that has formula C2H3O2.K." []
synonym: "Potassium acetate" EXACT [KEGG COMPOUND:]
synonym: "potassium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumazetat" RELATED [ChEBI:]
synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H3KO2" RELATED FORMULA [ChEBI:]
synonym: "[K+].CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCVFZCLFOSHCOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:32030
name: potassium bromide
def: "A metal bromide salt with a K(+) counterion." []
synonym: "KBr" RELATED [IUPAC:]
synonym: "Potassium bromide" EXACT [KEGG COMPOUND:]
synonym: "Kaliumbromid" RELATED [ChEBI:]
synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrK" RELATED FORMULA [ChEBI:]
synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+].[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOLCXVTUBQKXJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:8346
name: potassium iodide
def: "A metal iodide salt with a K(+) counterion." []
synonym: "KI" RELATED [IUPAC:]
synonym: "Kaliumiodid" RELATED [ChEBI:]
synonym: "Potassium iodide" EXACT [KEGG COMPOUND:]
synonym: "potassium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "IK" RELATED FORMULA [ChEBI:]
synonym: "K.I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+].[I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HI.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLKNQRATVPKPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:32036
name: potassium sulfate
def: "A potassium salt that has formula K2O4S." []
synonym: "K2SO4" RELATED [IUPAC:]
synonym: "potassium sulphate" RELATED [ChEBI:]
synonym: "dipotassium sulfate" RELATED [ChemIDplus:]
synonym: "Kaliumsulfat" RELATED [ChEBI:]
synonym: "Potassium sulfate" EXACT [KEGG COMPOUND:]
synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K2O4S" RELATED FORMULA [ChEBI:]
synonym: "O4S.2K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+].[K+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTYBMLCTZGSZBG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:30060
name: potassium hexacyanoferrate(3-)
def: "A hexacyanoferrate(3-) salt that has formula C6FeK3N6." []
synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumhexazyanoferrat(III)" RELATED [ChEBI:]
synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K3[Fe(CN)6]" RELATED [IUPAC:]
synonym: "rotes Blutlaugensalz" RELATED [ChEBI:]
synonym: "tripotassium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "potassium ferricyanide" RELATED [ChemIDplus:]
synonym: "red prussiate" RELATED [ChemIDplus:]
synonym: "C6FeK3N6" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIMJFNVDBPUTPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:36296

[Term]
id: CHEBI:30059
name: potassium hexacyanoferrate(4-)
def: "A hexacyanoferrate(4-) salt that has formula C6FeK4N6." []
synonym: "K4[Fe(CN)6]" RELATED [IUPAC:]
synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gelbes Blutlaugensalz" RELATED [ChEBI:]
synonym: "Kaliumhexazyanoferrat(II)" RELATED [ChEBI:]
synonym: "potassium ferrocyanide" RELATED [ChemIDplus:]
synonym: "tetrapotassium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "C6FeK4N6" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCPOWIWGGAATRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:36294

[Term]
id: CHEBI:30057
name: potassium dicyanoaurate(1-)
def: "A potassium salt that has formula C2AuKN2." []
synonym: "potassium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K[Au(CN)2]" RELATED [IUPAC:]
synonym: "potassium dicyanoaurate(I)" RELATED [ChemIDplus:]
synonym: "monopotassium dicyanoaurate" RELATED [ChemIDplus:]
synonym: "potassium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:]
synonym: "potassium dicyanaurate" RELATED [ChemIDplus:]
synonym: "C2AuKN2" RELATED FORMULA [ChEBI:]
synonym: "[K+].N#C[Au-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQHPFUBKFKRHKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:30071
name: potassium tetracyanonickelate(2-)
def: "A potassium salt that has formula C4K2N4Ni." []
synonym: "potassium tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipotassium tetracyanidonickelate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K2[Ni(CN)4]" RELATED [IUPAC:]
synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOOHKAMDWOKKBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:30070
name: potassium tetracyanonickelate(4-)
def: "A potassium salt that has formula C4K4N4Ni." []
synonym: "potassium tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrapotassium tetracyanidonickelate" RELATED [IUPAC:]
synonym: "K4[Ni(CN)4]" RELATED [IUPAC:]
synonym: "C4K4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBZUHFVEEMKOAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:35657
name: potassium osmiamate
def: "A potassium salt that has formula KNO3Os." []
synonym: "potassium nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium nitridotrioxidoosmate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K[OsN(O)3]" RELATED [IUPAC:]
synonym: "KNO3Os" RELATED FORMULA [ChEBI:]
synonym: "[K+].[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.N.3O.Os/q+1;;;;-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHMHNAKIJDYPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:35659
name: potassium pentachloro(nitrido)osmate(2-)
def: "A chlorometallate salt that has formula Cl5K2NOs." []
synonym: "K2[OsCl5N]" RELATED [IUPAC:]
synonym: "potassium pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl5K2NOs" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXSUXDWBAVUTSN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:51533

[Term]
id: CHEBI:38211
name: potassium bromate
def: "A bromate salt that has formula BrKO3." []
synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus:]
synonym: "potassium trioxobromate" RELATED [NIST Chemistry WebBook:]
synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrKO3" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "BrO3.K" RELATED FORMULA [ChemIDplus:]
synonym: "[K+].[O-]Br(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCATYIAKPYKMPG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:22923

[Term]
id: CHEBI:4508
name: diclofenac potassium
def: "The potassium salt of diclofenac." []
synonym: "Cataflam" RELATED BRAND_NAME [DrugBank:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" RELATED [ChemIDplus:]
synonym: "potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10Cl2NO2.K" RELATED FORMULA [KEGG DRUG:]
synonym: "C14H10Cl2KNO2" RELATED FORMULA [ChEBI:]
synonym: "[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXZOIWWTXOCYKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:30951
name: potassium thiocyanate
def: "A thiocyanate that has formula CKNS." []
synonym: "potassium rhodanate" RELATED [NIST Chemistry WebBook:]
synonym: "Rhocya" RELATED [NIST Chemistry WebBook:]
synonym: "KSCN" RELATED [IUPAC:]
synonym: "potassium rhodanide" RELATED [NIST Chemistry WebBook:]
synonym: "potassium thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium sulfocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "CKNS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[K+].[S-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNNZYHKDIALBAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:26955

[Term]
id: CHEBI:53444
name: potassium dichromate
def: "The dipotassium salt of dichromic acid." []
synonym: "Potassium dichromate(VI)" RELATED [ChemIDplus:]
synonym: "Dipotassium dichromate" RELATED [ChemIDplus:]
synonym: "Chromium potassium oxide" RELATED [ChemIDplus:]
synonym: "potassium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumdichromat" RELATED [ChemIDplus:]
synonym: "dipotassium dichromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dipotassium dichromium heptaoxide" RELATED [ChemIDplus:]
synonym: "Dipotassium bichromate" RELATED [ChemIDplus:]
synonym: "potassium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichromic acid dipotassium salt" RELATED [ChemIDplus:]
synonym: "Cr2K2O7" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMUONIBRACKNSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:59591
name: clorazepate monopotassium
def: "The potassium salt of clorazepic acid." []
synonym: "monopotassium clorazepate" RELATED [ChemIDplus:]
synonym: "potassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChemIDplus:]
synonym: "C16H10ClKN2O3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULEUKTXFAJZAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:3762
name: dipotassium clorazepate
def: "The compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal." []
synonym: "dipotassium clorazepate" RELATED INN [ChEBI:]
synonym: "clorazepate dipotassique" RELATED INN [ChemIDplus:]
synonym: "dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "clorazepato dipotasico" RELATED INN [ChemIDplus:]
synonym: "Clorazepate dipotassium" RELATED [KEGG DRUG:]
synonym: "dikalii clorazepas" RELATED INN [ChemIDplus:]
synonym: "bipotassium chlorazepate" RELATED [ChemIDplus:]
synonym: "C16H11ClK2N2O4" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHSEDTUUKDTIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:62953
name: aminocyclopyrachlor potassium
def: "The potassium salt of aminocyclopyrachlor." []
synonym: "Aminocyclopyrachlor-potassium" RELATED [ChemIDplus:]
synonym: "potassium 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Imprelis" RELATED BRAND_NAME [ChEBI:]
synonym: "6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxyllic acid potassium salt" RELATED [ChEBI:]
synonym: "C8H7ClKN3O2" RELATED FORMULA [ChEBI:]
synonym: "[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8ClN3O2.K/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYXPJQZAPGGUGH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:63018
name: potassium L-tartrate
def: "The potassium salt of L-tartaric acid." []
synonym: "dipotassium tartrate" RELATED [SUBMITTER:]
synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid, dipotassium salt" RELATED [ChEBI:]
synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid, potassium salt" RELATED [ChEBI:]
synonym: "Potassium tartrate" RELATED [ChemIDplus:]
synonym: "L-(+)-tartaric acid potassium salt" RELATED [ChemIDplus:]
synonym: "L-(+)-tartaric acid dipotassium salt" RELATED [ChemIDplus:]
synonym: "argol" RELATED [ChEBI:]
synonym: "cream of tartar" RELATED [SUBMITTER:]
synonym: "dipotassium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4K2O6" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVTYONGGKAJVTE-OLXYHTOASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218

[Term]
id: CHEBI:63036
name: potassium dihydrogen phosphate
def: "A potassium salt in which dihydrogen phosphate(1-) is the counterion." []
synonym: "Monopotassium monophosphate" RELATED [ChemIDplus:]
synonym: "Monopotassium orthophosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, monopotassium salt" RELATED [ChemIDplus:]
synonym: "Sorensen's potassium phosphate" RELATED [ChemIDplus:]
synonym: "Potassium phosphate monobasic" RELATED [SUBMITTER:]
synonym: "Monopotassium dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "MKP" RELATED [ChEBI:]
synonym: "Phosphoric acid, potassium salt (1:1)" RELATED [ChemIDplus:]
synonym: "Monopotassium phosphate" RELATED [ChemIDplus:]
synonym: "Potassium phosphate" RELATED [ChemIDplus:]
synonym: "Potassium dihydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "Potassium acid phosphate" RELATED [ChemIDplus:]
synonym: "Orthophosphoric acid, monopotassium salt" RELATED [ChemIDplus:]
synonym: "potassium dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Potassium dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "H2KO4P" RELATED FORMULA [ChEBI:]
synonym: "[K+].OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNSKLFRGEWLPPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:24838

[Term]
id: CHEBI:63043
name: potassium nitrate
def: "The inorganic nitrate salt of potassium." []
synonym: "Nitre" RELATED [ChemIDplus:]
synonym: "Niter" RELATED [ChemIDplus:]
synonym: "saltpetre" RELATED [SUBMITTER:]
synonym: "Saltpeter" RELATED [ChemIDplus:]
synonym: "potassium nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumnitrat" RELATED [ChemIDplus:]
synonym: "Salt peter" RELATED [ChemIDplus:]
synonym: "Nitric acid, potassium salt" RELATED [ChemIDplus:]
synonym: "Nitrate of potash" RELATED [ChemIDplus:]
synonym: "KNO3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGIUAXJPYTZDNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26218
is_a: CHEBI:51084

[Term]
id: CHEBI:49847
name: rubidium(1+)
alt_id: CHEBI:49846
alt_id: CHEBI:33495
def: "A rubidium molecular entity that has formula Rb." []
synonym: "RUBIDIUM ION" RELATED [PDBeChem:]
synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb(+)" RELATED [IUPAC:]
synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rb/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCCSSGKUIKYAJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60242
is_a: CHEBI:25414
is_a: CHEBI:33504
is_a: CHEBI:37126

[Term]
id: CHEBI:49547
name: caesium(1+)
alt_id: CHEBI:33126
alt_id: CHEBI:49546
def: "A caesium ion that has formula Cs." []
synonym: "cesium(1+)" RELATED [ChEBI:]
synonym: "Cs(+)" RELATED [IUPAC:]
synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium" RELATED [IUPAC:]
synonym: "cesium cation" RELATED [NIST Chemistry WebBook:]
synonym: "CESIUM ION" RELATED [PDBeChem:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cs/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCMHKCKGHRPLCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60270
is_a: CHEBI:60242
is_a: CHEBI:25414
is_a: CHEBI:33504

[Term]
id: CHEBI:33502
name: francium(1+)
def: "A francium molecular entity that has formula Fr." []
synonym: "francium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "francium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "francium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr(+)" RELATED [IUPAC:]
synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[Fr+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fr/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCABHVDKBUNYTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33504
is_a: CHEBI:25414
is_a: CHEBI:37129

[Term]
id: CHEBI:33513
name: alkaline earth cation
synonym: "alkaline earth metal cation" RELATED [ChEBI:]
synonym: "alkaline-earth metal cations" RELATED [ChEBI:]
synonym: "alkaline earth cations" RELATED [ChEBI:]
is_a: CHEBI:25213
is_a: CHEBI:33299

[Term]
id: CHEBI:39123
name: calcium cation
synonym: "calcium cation" EXACT [ChEBI:]
synonym: "calcium cations" RELATED [ChEBI:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33513
is_a: CHEBI:39124

[Term]
id: CHEBI:39099
name: calcium(1+)
def: "A calcium cation that has formula Ca." []
synonym: "calcium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium monocation" RELATED [ChEBI:]
synonym: "calcium cation" RELATED [NIST Chemistry WebBook:]
synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ca(+)" RELATED [IUPAC:]
synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium ion (1+)" RELATED [NIST Chemistry WebBook:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMNMMCDWTVNSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:39123

[Term]
id: CHEBI:39125
name: barium cation
synonym: "barium cations" RELATED [ChEBI:]
synonym: "barium cation" EXACT [ChEBI:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33513
is_a: CHEBI:39126

[Term]
id: CHEBI:37137
name: barium(1+)
def: "A barium cation that has formula Ba." []
synonym: "barium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba(+)" RELATED [IUPAC:]
synonym: "barium cation" RELATED [NIST Chemistry WebBook:]
synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZMBEOVSCFWSKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:39125

[Term]
id: CHEBI:39127
name: magnesium cation
is_a: CHEBI:33513
is_a: CHEBI:39128

[Term]
id: CHEBI:33974
name: magnesium(1+)
def: "A magnesium cation that has formula Mg." []
synonym: "magnesium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium cation" RELATED [NIST Chemistry WebBook:]
synonym: "magnesium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg" RELATED FORMULA [ChEBI:]
synonym: "[Mg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYAGEBWLYIDCRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39127
is_a: CHEBI:25414

[Term]
id: CHEBI:39129
name: strontium cation
synonym: "strontium cations" RELATED [ChEBI:]
synonym: "strontium cation" EXACT [ChEBI:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33513
is_a: CHEBI:39130

[Term]
id: CHEBI:37132
name: strontium(1+)
def: "A strontium cation that has formula Sr." []
synonym: "strontium cation" RELATED [NIST Chemistry WebBook:]
synonym: "strontium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sr(+)" RELATED [IUPAC:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
synonym: "[Sr+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sr/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDEYBKUQZKVQLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:39129

[Term]
id: CHEBI:39132
name: beryllium cation
synonym: "beryllium cations" RELATED [ChEBI:]
synonym: "Be" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33513
is_a: CHEBI:39133

[Term]
id: CHEBI:30503
name: beryllium(1+)
def: "A beryllium cation that has formula Be." []
synonym: "beryllium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be(+)" RELATED [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSZJGTOCGOQRRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:39132

[Term]
id: CHEBI:33515
name: transition element cation
synonym: "transition element cations" RELATED [ChEBI:]
synonym: "transition metal cation" RELATED [ChEBI:]
is_a: CHEBI:25213

[Term]
id: CHEBI:24875
name: iron cation
synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron cations" RELATED [ChEBI:]
synonym: "Fe cation" RELATED [UniProt:]
synonym: "Fe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33515

[Term]
id: CHEBI:29034
name: iron(3+)
alt_id: CHEBI:13320
alt_id: CHEBI:24877
alt_id: CHEBI:49595
alt_id: CHEBI:21130
alt_id: CHEBI:34755
def: "An iron cation that has formula Fe." []
synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferric iron" RELATED [ChEBI:]
synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus:]
synonym: "Fe(3+)" RELATED [UniProt:]
synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(3+)" RELATED [IUPAC:]
synonym: "FE (III) ION" RELATED [PDBeChem:]
synonym: "Ferric ion" RELATED [KEGG COMPOUND:]
synonym: "Fe3+" RELATED [KEGG COMPOUND:]
synonym: "Fe(III)" RELATED [KEGG COMPOUND:]
synonym: "Iron(3+)" EXACT [KEGG COMPOUND:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTLYFUHAOXGGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24875
is_a: CHEBI:27153

[Term]
id: CHEBI:53438
name: iron(3+) sulfate
def: "A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2." []
synonym: "Ferric sesquisulfate" RELATED [ChemIDplus:]
synonym: "Iron sesquisulfate" RELATED [ChemIDplus:]
synonym: "Diiron trisulfate" RELATED [ChemIDplus:]
synonym: "Iron persulfate" RELATED [ChemIDplus:]
synonym: "Iron(III) sulfate" RELATED [ChemIDplus:]
synonym: "Diiron tris(sulphate)" RELATED [ChemIDplus:]
synonym: "iron(3+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(III) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ferric persulfate" RELATED [ChemIDplus:]
synonym: "Ferric sulfate" RELATED [ChemIDplus:]
synonym: "Ferric tersulfate" RELATED [ChemIDplus:]
synonym: "Iron tersulfate" RELATED [ChemIDplus:]
synonym: "Fe2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUTXIHLAWFEWGM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:33516
name: chromium cation
synonym: "chromium cations" RELATED [ChEBI:]
synonym: "chromium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33515
is_a: CHEBI:61310

[Term]
id: CHEBI:33009
name: chromium(4+)
def: "A chromium cation that has formula Cr." []
synonym: "chromium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(4+)" RELATED [IUPAC:]
synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUMMHAPECIIHJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:33516

[Term]
id: CHEBI:33008
name: chromium(5+)
def: "A monoatomic pentacation that has formula Cr." []
synonym: "chromium(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(5+)" RELATED [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKCWRYBOSIJRNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33422
is_a: CHEBI:33516

[Term]
id: CHEBI:33007
name: chromium(6+)
def: "A monoatomic hexacation that has formula Cr." []
synonym: "chromium hexavalent ion" RELATED [ChemIDplus:]
synonym: "chromium(6+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(VI)" RELATED [ChemIDplus:]
synonym: "Cr(6+)" RELATED [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+6]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOPOVCBBYLSVDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33423
is_a: CHEBI:33516

[Term]
id: CHEBI:49544
name: chromium(3+)
alt_id: CHEBI:49543
alt_id: CHEBI:23236
def: "A chromium cation that has formula Cr." []
synonym: "CHROMIUM ION" RELATED [PDBeChem:]
synonym: "chromium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(3+)" RELATED [IUPAC:]
synonym: "chromic ion" RELATED [ChemIDplus:]
synonym: "chromium(III)" RELATED [ChemIDplus:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFGKITSFLPAWGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:33516

[Term]
id: CHEBI:53471
name: chromium(III) sulfate
def: "A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3" []
synonym: "Dichromium sulphate" RELATED [ChemIDplus:]
synonym: "Chromic sulfate" RELATED [ChemIDplus:]
synonym: "Chromium sulphate" RELATED [ChemIDplus:]
synonym: "Dichromium sulfate" RELATED [ChemIDplus:]
synonym: "Dichromium trisulphate" RELATED [ChemIDplus:]
synonym: "Chromic sulphate" RELATED [ChemIDplus:]
synonym: "Chromium sulfate" RELATED [ChemIDplus:]
synonym: "Dichromium trisulfate" RELATED [ChemIDplus:]
synonym: "Chromium(III) sulfate" EXACT [ChemIDplus:]
synonym: "Cr2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWVQDDAKZFPFI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:23336
name: cobalt cation
synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt cations" RELATED [ChEBI:]
synonym: "cobalt cation" EXACT [UniProt:]
synonym: "Co" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33515

[Term]
id: CHEBI:49415
name: cobalt(3+)
alt_id: CHEBI:49413
alt_id: CHEBI:23338
def: "A cobalt cation that has formula Co." []
synonym: "Co(3+)" RELATED [UniProt:]
synonym: "COBALT (III) ION" RELATED [PDBeChem:]
synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobaltic ion" RELATED [ChEBI:]
synonym: "Co3+" RELATED [ChEBI:]
synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(3+) ion" RELATED [ChEBI:]
synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(III) cation" RELATED [ChEBI:]
synonym: "cobalt, ion (Co3+)" RELATED [ChemIDplus:]
synonym: "Co" RELATED FORMULA [ChEBI:]
synonym: "[Co+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAWGVVJVYSANRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23336
is_a: CHEBI:27153

[Term]
id: CHEBI:23378
name: copper cation
synonym: "copper cations" RELATED [ChEBI:]
synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu cation" RELATED [UniProt:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33515
is_a: CHEBI:37404

[Term]
id: CHEBI:49552
name: copper(1+)
alt_id: CHEBI:23379
alt_id: CHEBI:49551
def: "A copper cation that has formula Cu." []
synonym: "Cu(+)" RELATED [UniProt:]
synonym: "cuprous ion" RELATED [ChemIDplus:]
synonym: "Cu(+)" RELATED [IUPAC:]
synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper cation" RELATED [NIST Chemistry WebBook:]
synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(1+) ion" RELATED [ChEBI:]
synonym: "copper(I) cation" RELATED [ChEBI:]
synonym: "COPPER (I) ION" RELATED [PDBeChem:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMQMZMRVKUZKQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23378
is_a: CHEBI:25414

[Term]
id: CHEBI:29037
name: copper(3+)
alt_id: CHEBI:20883
alt_id: CHEBI:23381
def: "A copper cation that has formula Cu." []
synonym: "copper(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu(III)" RELATED [ChEBI:]
synonym: "Cu(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu3+" RELATED [ChEBI:]
synonym: "copper(III) cation" RELATED [ChEBI:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYNZKHQSHVOGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23378
is_a: CHEBI:27153

[Term]
id: CHEBI:25516
name: nickel cation
synonym: "nickel cations" RELATED [ChEBI:]
synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33515
is_a: CHEBI:60248

[Term]
id: CHEBI:49423
name: nickel(3+)
alt_id: CHEBI:49421
alt_id: CHEBI:25518
def: "An ion of nickel carrying a triple positive charge." []
synonym: "NICKEL (III) ION" RELATED [PDBeChem:]
synonym: "Ni(3+)" RELATED [IUPAC:]
synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni3+" RELATED [ChEBI:]
synonym: "Nickel, ion (Ni3+)" RELATED [ChemIDplus:]
synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickelic ion" RELATED [ChEBI:]
synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDRCAGKFDGHRNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25516
is_a: CHEBI:27153

[Term]
id: CHEBI:30399
name: nickel(1+)
def: "A nickel cation that has formula Ni." []
synonym: "Nickel, ion (Ni1+)" RELATED [ChemIDplus:]
synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni(+)" RELATED [IUPAC:]
synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel cation" RELATED [NIST Chemistry WebBook:]
synonym: "Ni+" RELATED [NIST Chemistry WebBook:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWMAPNNZOCSAPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:25516

[Term]
id: CHEBI:25155
name: manganese cation
synonym: "manganese cations" RELATED [ChEBI:]
synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35115
is_a: CHEBI:33515

[Term]
id: CHEBI:25158
name: manganese(4+)
def: "A manganese cation that has formula Mn." []
synonym: "manganese(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn(4+)" RELATED [IUPAC:]
synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZTQKMVBEGUONQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25155
is_a: CHEBI:26937

[Term]
id: CHEBI:29041
name: manganese(3+)
alt_id: CHEBI:25157
alt_id: CHEBI:49743
alt_id: CHEBI:13383
alt_id: CHEBI:21436
def: "A manganese cation that has formula Mn." []
synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(3+), ion" RELATED [ChemIDplus:]
synonym: "manganic ion" RELATED [ChEBI:]
synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn(3+)" RELATED [IUPAC:]
synonym: "MANGANESE (III) ION" RELATED [PDBeChem:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMIPFLVOWGHZQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:25155

[Term]
id: CHEBI:35172
name: vanadium cation
synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V cation" RELATED [UniProt:]
synonym: "vanadium cations" RELATED [ChEBI:]
synonym: "V" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35171
is_a: CHEBI:33515

[Term]
id: CHEBI:33005
name: vanadium(1+)
def: "A vanadium cation that has formula V." []
synonym: "vanadium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium cation" RELATED [NIST Chemistry WebBook:]
synonym: "vanadium(1+), ion" RELATED [ChemIDplus:]
synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(+)" RELATED [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNZKCLSXDUXHNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:35172

[Term]
id: CHEBI:49948
name: vanadium(3+)
alt_id: CHEBI:49946
alt_id: CHEBI:33001
def: "A vanadium cation that has formula V." []
synonym: "VANADIUM ION" RELATED [PDBeChem:]
synonym: "vanadium(III)" RELATED [ChemIDplus:]
synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium, ion(3+)" RELATED [ChemIDplus:]
synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(3+)" RELATED [IUPAC:]
synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOKKJWHERHSKEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:35172

[Term]
id: CHEBI:33002
name: vanadium(4+)
def: "A vanadium cation that has formula V." []
synonym: "V(4+)" RELATED [IUPAC:]
synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium, ion(4+)" RELATED [ChemIDplus:]
synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSDQQCXQSWHCRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:35172

[Term]
id: CHEBI:33003
name: vanadium(5+)
def: "A monoatomic pentacation that has formula V." []
synonym: "vanadium, ion (V5+)" RELATED [ChemIDplus:]
synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(5+)" RELATED [IUPAC:]
synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIMMBYOINZRKMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33422
is_a: CHEBI:35172

[Term]
id: CHEBI:60253
name: silver cation
is_a: CHEBI:33515
is_a: CHEBI:60247

[Term]
id: CHEBI:49468
name: silver(1+)
alt_id: CHEBI:30051
alt_id: CHEBI:49467
def: "A silver cation that has formula Ag." []
synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ag(+)" RELATED [IUPAC:]
synonym: "Silver ion (1+)" RELATED [NIST Chemistry WebBook:]
synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "SILVER ION" RELATED [PDBeChem:]
synonym: "Ag" RELATED FORMULA [ChEBI:]
synonym: "[Ag+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOIXSVOLVBLSDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60253
is_a: CHEBI:60242
is_a: CHEBI:25414
is_a: CHEBI:33966

[Term]
id: CHEBI:25197
name: mercury cation
synonym: "mercury cations" RELATED [ChEBI:]
is_a: CHEBI:35113
is_a: CHEBI:33515

[Term]
id: CHEBI:25198
name: dimercury(2+)
def: "A mercury cation that has formula Hg2." []
synonym: "dimercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercurous ion" RELATED [ChEBI:]
synonym: "Hg2(2+)" RELATED [IUPAC:]
synonym: "dimercury(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg2" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Hg/q2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGARROUSYWXSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25197

[Term]
id: CHEBI:50236
name: trimercury(2+)
def: "A mercury cation that has formula Hg3." []
synonym: "trimercury cation" RELATED [ChEBI:]
synonym: "trimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg3(2+)" RELATED [IUPAC:]
synonym: "trimercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg3" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg][Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Hg/q;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDBOWILBZCIIPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25197

[Term]
id: CHEBI:50237
name: tetramercury(2+)
def: "A mercury cation that has formula Hg4." []
synonym: "Hg4(2+)" RELATED [IUPAC:]
synonym: "tetramercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetramercury cation" RELATED [ChEBI:]
synonym: "tetramercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg4" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg][Hg][Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Hg/q;;2*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTXZHDVTZMYWTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25197

[Term]
id: CHEBI:63056
name: zinc cation
is_a: CHEBI:27365
is_a: CHEBI:33515

[Term]
id: CHEBI:37255
name: zinc(1+)
def: "A zinc cation that has formula Zn." []
synonym: "zinc ion (1+)" RELATED [NIST Chemistry WebBook:]
synonym: "zinc(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc, ion (Zn1+)" RELATED [ChemIDplus:]
synonym: "Zn(+)" RELATED [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLSXAKJQEDOMBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:63056

[Term]
id: CHEBI:37239
name: molybdenum cation
synonym: "molybdenum cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo cation" RELATED [UniProt:]
synonym: "molybdenum cations" RELATED [ChEBI:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37237
is_a: CHEBI:33515

[Term]
id: CHEBI:49414
name: molybdenum(4+)
alt_id: CHEBI:49409
alt_id: CHEBI:30509
def: "A molybdenum cation that has formula Mo." []
synonym: "MOLYBDENUM(IV) ION" RELATED [PDBeChem:]
synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(4+)" RELATED [IUPAC:]
synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus:]
synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIKKVZAYJJZBGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:37239

[Term]
id: CHEBI:49446
name: molybdenum(6+)
alt_id: CHEBI:30510
alt_id: CHEBI:49445
def: "A molybdenum cation that has formula Mo." []
synonym: "Mo(6+)" RELATED [UniProt:]
synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(6+)" EXACT [IUPAC:]
synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus:]
synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(6+)" RELATED [IUPAC:]
synonym: "MOLYBDENUM(VI) ION" RELATED [PDBeChem:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+6]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo/q+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCNGUXXTNNIKCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33423
is_a: CHEBI:37239

[Term]
id: CHEBI:30511
name: molybdenum(5+)
def: "A molybdenum cation that has formula Mo." []
synonym: "molybdenum(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Molybdenum, ion (Mo5+)" RELATED [ChemIDplus:]
synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(5+)" RELATED [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMOJXGMTIHBUTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33422
is_a: CHEBI:37239

[Term]
id: CHEBI:63063
name: cadmium cation
def: "A transition element cation where the metal is specifed as cadmium." []
synonym: "cadmium cations" RELATED [ChEBI:]
is_a: CHEBI:33515

[Term]
id: CHEBI:60240
name: divalent metal cation
def: "A metal cation with a valence of two." []
is_a: CHEBI:25213

[Term]
id: CHEBI:63062
name: aluminium cation
def: "An aluminium atom having a positive net electric charge." []
synonym: "Al cations" RELATED [ChEBI:]
synonym: "Al cation" RELATED [ChEBI:]
synonym: "aluminium cations" RELATED [ChEBI:]
is_a: CHEBI:25213
is_a: CHEBI:60272

[Term]
id: CHEBI:49470
name: aluminium(3+)
alt_id: CHEBI:49469
alt_id: CHEBI:29106
def: "An aluminium cation that has formula Al." []
synonym: "ALUMINUM ION" RELATED [PDBeChem:]
synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al(3+)" RELATED [IUPAC:]
synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=REDXJYDRNCIFBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63062
is_a: CHEBI:27153
is_a: CHEBI:33627

[Term]
id: CHEBI:30150
name: aluminium(1+)
def: "An aluminium cation that has formula Al." []
synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum cation" RELATED [NIST Chemistry WebBook:]
synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al(+)" RELATED [IUPAC:]
synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVLCHQHEQROXGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:33627
is_a: CHEBI:63062

[Term]
id: CHEBI:60252
name: lead cation
def: "A lead atom having a positive net electric charge." []
is_a: CHEBI:60249
is_a: CHEBI:25213

[Term]
id: CHEBI:30180
name: lead(4+)
def: "A lead cation that has formula Pb." []
synonym: "lead(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lead, ion (Pb4+)" RELATED [ChemIDplus:]
synonym: "Pb(4+)" RELATED [IUPAC:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYDJWWAXVOMTQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:60252

[Term]
id: CHEBI:25414
name: monoatomic monocation
synonym: "monoatomic monocations" RELATED [ChEBI:]
synonym: "monovalent inorganic cations" RELATED [ChEBI:]
synonym: "monovalent cation" RELATED [UniProt:]
synonym: "[*+]" RELATED SMILES [ChEBI:]
is_a: CHEBI:23906

[Term]
id: CHEBI:30165
name: boron(1+)
def: "A monoatomic boron that has formula B." []
synonym: "B(+)" RELATED [IUPAC:]
synonym: "boron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boron, ion (B1+)" RELATED [ChemIDplus:]
synonym: "Boron cation" RELATED [NIST Chemistry WebBook:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYFJXBYGHMZZPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:33610

[Term]
id: CHEBI:30120
name: chlorine(1+)
def: "A monoatomic chlorine that has formula Cl." []
synonym: "chlorine(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorine cation" RELATED [NIST Chemistry WebBook:]
synonym: "Cl(+)" RELATED [IUPAC:]
synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVPIFZRDXDYGBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:33432

[Term]
id: CHEBI:15378
name: hydron
alt_id: CHEBI:13357
alt_id: CHEBI:5584
alt_id: CHEBI:10744
def: "The general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." []
synonym: "hydron" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(+)" RELATED [UniProt:]
synonym: "H+" RELATED [KEGG COMPOUND:]
synonym: "H" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33252
is_a: CHEBI:33251
is_a: CHEBI:25414
is_a: CHEBI:60242

[Term]
id: CHEBI:24636
name: proton
def: "Nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u." []
synonym: "proton" EXACT [ChEBI:]
synonym: "(1)H(+)" RELATED [IUPAC:]
synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p(+)" RELATED [IUPAC:]
synonym: "proton" EXACT IUPAC_NAME [IUPAC:]
synonym: "p" RELATED [IUPAC:]
synonym: "(1)1H(+)" RELATED [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/p+1/i/hH" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-FTGQXOHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15378
is_a: CHEBI:33253

[Term]
id: CHEBI:29236
name: protium atom
def: "The stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first)." []
synonym: "hydrogen-1" RELATED [ChEBI:]
synonym: "protium" EXACT IUPAC_NAME [IUPAC:]
synonym: "protium" RELATED [ChEBI:]
synonym: "protio" RELATED [ChEBI:]
synonym: "(1)1H" RELATED [IUPAC:]
synonym: "(1)H" RELATED [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49637

[Term]
id: CHEBI:29234
name: triton
def: "Nucleus of the (3)H atom." []
synonym: "(3)1H(+)" RELATED [IUPAC:]
synonym: "t(+)" RELATED [IUPAC:]
synonym: "(3)H(+)" RELATED [IUPAC:]
synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "t" RELATED [IUPAC:]
synonym: "triton" EXACT IUPAC_NAME [IUPAC:]
synonym: "T(+)" RELATED [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/p+1/i/hT" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-MNYXATJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15378

[Term]
id: CHEBI:29238
name: tritium atom
def: "The radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third)." []
synonym: "tritio" RELATED [ChEBI:]
synonym: "ueberschwerer Wasserstoff" RELATED [ChEBI:]
synonym: "hydrogen-3" RELATED [ChEBI:]
synonym: "T" RELATED [IUPAC:]
synonym: "tritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tritium" RELATED [ChEBI:]
synonym: "(3)H" RELATED [IUPAC:]
synonym: "(3)1H" RELATED [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49637

[Term]
id: CHEBI:29233
name: deuteron
def: "Nucleus of the (2)H atom." []
synonym: "deuterium cation" RELATED [NIST Chemistry WebBook:]
synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)1H(+)" RELATED [IUPAC:]
synonym: "D(+)" RELATED [IUPAC:]
synonym: "d" RELATED [IUPAC:]
synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:]
synonym: "d(+)" RELATED [IUPAC:]
synonym: "(2)H(+)" RELATED [IUPAC:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/p+1/i/hD" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-DYCDLGHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15378

[Term]
id: CHEBI:29237
name: deuterium atom
def: "The stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second)." []
synonym: "deuterium" RELATED [ChEBI:]
synonym: "deuterio" RELATED [ChEBI:]
synonym: "hidrogeno pesado" RELATED [ChEBI:]
synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "schwerer Wasserstoff" RELATED [ChEBI:]
synonym: "deuterium" RELATED [ChEBI:]
synonym: "D" RELATED [IUPAC:]
synonym: "Deuterium" RELATED [ChEBI:]
synonym: "hydrogen-2" RELATED [ChEBI:]
synonym: "(2)1H" RELATED [IUPAC:]
synonym: "(2)H" RELATED [IUPAC:]
synonym: "heavy hydrogen" RELATED [ChEBI:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49637

[Term]
id: CHEBI:30240
name: fluorine(1+)
def: "A monoatomic fluorine that has formula F." []
synonym: "fluorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorine cation" RELATED [NIST Chemistry WebBook:]
synonym: "F(+)" RELATED [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMHDQOWNISVSPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:36895

[Term]
id: CHEBI:49482
name: gold(1+)
alt_id: CHEBI:30029
alt_id: CHEBI:49480
def: "An elemental gold that has formula Au." []
synonym: "gold(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au(+)" RELATED [IUPAC:]
synonym: "gold, ion(1+)" RELATED [ChemIDplus:]
synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "GOLD ION" RELATED [PDBeChem:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBKIUFWVEIBQRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:33970

[Term]
id: CHEBI:30433
name: indium(1+)
def: "A monoatomic indium that has formula In." []
synonym: "indium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "In(+)" RELATED [IUPAC:]
synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/In/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIPQOOWEMLRYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:37115

[Term]
id: CHEBI:33116
name: iodine(1+)
def: "A monoatomic iodine that has formula I." []
synonym: "iodine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine cation" RELATED [NIST Chemistry WebBook:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCVXZQOKBHXGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:36897

[Term]
id: CHEBI:29352
name: nitrogen(1+)
def: "A monoatomic nitrogen that has formula N." []
synonym: "N(+)" RELATED [IUPAC:]
synonym: "Nitrogen cation" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
synonym: "[N+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DELRCXTYJVVNEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33268
is_a: CHEBI:25414

[Term]
id: CHEBI:30582
name: silicon(1+)
def: "An elemental silicon that has formula Si." []
synonym: "silicon(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si(+)" RELATED [IUPAC:]
synonym: "Silicon cation" RELATED [NIST Chemistry WebBook:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSLGCYNKXXIWGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:37763

[Term]
id: CHEBI:29832
name: sulfur(1+)
def: "A monoatomic sulfur that has formula S." []
synonym: "S(+)" RELATED [IUPAC:]
synonym: "Sulfur cation" RELATED [NIST Chemistry WebBook:]
synonym: "sulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKARKLBRYYSBBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:33411

[Term]
id: CHEBI:49920
name: thallium(1+)
alt_id: CHEBI:49919
alt_id: CHEBI:30438
def: "A monoatomic thallium that has formula Tl." []
synonym: "THALLIUM (I) ION" RELATED [PDBeChem:]
synonym: "thallium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thallium, ion (Tl1+)" RELATED [ChemIDplus:]
synonym: "Tl(+)" RELATED [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[Tl+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLUSCZLCHQSJRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25414
is_a: CHEBI:37109

[Term]
id: CHEBI:33467
name: phosphorus(1+)
def: "A monoatomic phosphorus that has formula P." []
synonym: "phosphorus(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus cation" RELATED [NIST Chemistry WebBook:]
synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(+)" RELATED [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTFMSLKBXSATDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33466
is_a: CHEBI:25414

[Term]
id: CHEBI:25430
name: monoatomic polycation
synonym: "multivalent inorganic cations" RELATED [ChEBI:]
synonym: "monoatomic polycations" RELATED [ChEBI:]
is_a: CHEBI:23906

[Term]
id: CHEBI:26937
name: monoatomic tetracation
synonym: "tetravalent inorganic cations" RELATED [ChEBI:]
synonym: "monoatomic tetracations" RELATED [ChEBI:]
synonym: "[*+4]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:30550
name: germanium(4+)
def: "A monoatomic tetracation that has formula Ge." []
synonym: "Ge(4+)" RELATED [IUPAC:]
synonym: "germanium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ge/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=CULSIAXQVSZNSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937

[Term]
id: CHEBI:49789
name: osmium(4+)
alt_id: CHEBI:49788
alt_id: CHEBI:30688
def: "A monoatomic tetracation that has formula Os." []
synonym: "Os(4+)" RELATED [IUPAC:]
synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Osmium, ion(4+)" RELATED [ChemIDplus:]
synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Os/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQURWADGXKZUIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937

[Term]
id: CHEBI:49836
name: platinum(4+)
alt_id: CHEBI:49835
alt_id: CHEBI:33399
def: "An elemental platinum that has formula Pt." []
synonym: "platinum(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt(4+)" RELATED [IUPAC:]
synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pt/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDBYXKQCPYUOMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:49202

[Term]
id: CHEBI:30685
name: ruthenium(4+)
def: "A monoatomic tetracation that has formula Ru." []
synonym: "ruthenium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru(4+)" RELATED [IUPAC:]
synonym: "ruthenium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ru/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RADGOBKLTHEUQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937

[Term]
id: CHEBI:30584
name: silicon(4+)
def: "An elemental silicon that has formula Si." []
synonym: "Si(4+)" RELATED [IUPAC:]
synonym: "silicon(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWMKKWXZFRMVPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:37763

[Term]
id: CHEBI:30476
name: tin(4+)
def: "An elemental tin that has formula Sn." []
synonym: "Sn(4+)" RELATED [IUPAC:]
synonym: "Tin, ion (Sn4+)" RELATED [ChemIDplus:]
synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYRHIZPPCHMRIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:37767

[Term]
id: CHEBI:30517
name: tungsten(4+)
def: "A tungsten cation that has formula W." []
synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "W(4+)" RELATED [IUPAC:]
synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/W/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFGRPIXHCIXTLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:60401

[Term]
id: CHEBI:32995
name: uranium(4+)
def: "An uranium cation that has formula U." []
synonym: "uranium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "U(4+)" RELATED [IUPAC:]
synonym: "uranium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNVACBPOIKOMQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26937
is_a: CHEBI:33500

[Term]
id: CHEBI:37264
name: cerium(4+)
def: "An elemental cerium that has formula Ce." []
synonym: "cerium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ce(4+)" RELATED [IUPAC:]
synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ce" RELATED FORMULA [ChEBI:]
synonym: "[Ce+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ce/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITZXULOAYIAYNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37265
is_a: CHEBI:26937

[Term]
id: CHEBI:37294
name: gadolinium(4+)
def: "An elemental gadolinium that has formula Gd." []
synonym: "gadolinium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd(4+)" RELATED [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd+4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Gd/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDDDNPCQBBECJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37285
is_a: CHEBI:26937

[Term]
id: CHEBI:27153
name: monoatomic trication
synonym: "trivalent inorganic cations" RELATED [ChEBI:]
synonym: "monoatomic trications" RELATED [ChEBI:]
synonym: "[*+3]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:49867
name: antimony(3+)
alt_id: CHEBI:49866
alt_id: CHEBI:30302
def: "An elemental antimony that has formula Sb." []
synonym: "ANTIMONY (III) ION" RELATED [PDBeChem:]
synonym: "Sb(3+)" RELATED [IUPAC:]
synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus:]
synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[Sb+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAWGZAFXDJGWBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:36922

[Term]
id: CHEBI:30168
name: boron(3+)
def: "A monoatomic boron that has formula B." []
synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "B(3+)" RELATED [IUPAC:]
synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boron, ion(3+)" RELATED [ChemIDplus:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRWDHMWMHYXNLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:33610

[Term]
id: CHEBI:49591
name: europium(3+)
alt_id: CHEBI:32998
alt_id: CHEBI:49590
def: "An elemental europium that has formula Eu." []
synonym: "Eu(3+)" RELATED [IUPAC:]
synonym: "europium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "europium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "europium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Europium, ion (Eu3+)" RELATED [ChemIDplus:]
synonym: "EUROPIUM (III) ION" RELATED [PDBeChem:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Eu/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNBHUCHAFZUEGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37267

[Term]
id: CHEBI:49496
name: gold(3+)
alt_id: CHEBI:49495
alt_id: CHEBI:30026
def: "An elemental gold that has formula Au." []
synonym: "GOLD 3+ ION" RELATED [PDBeChem:]
synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+), ion" RELATED [ChemIDplus:]
synonym: "Au(3+)" RELATED [IUPAC:]
synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMIPXHVOVTTTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:33970

[Term]
id: CHEBI:49664
name: indium(3+)
alt_id: CHEBI:30432
alt_id: CHEBI:49663
def: "A monoatomic indium that has formula In." []
synonym: "In(3+)" RELATED [IUPAC:]
synonym: "Indium, ion(3+)" RELATED [ChemIDplus:]
synonym: "indium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "indium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "indium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDIUM (III) ION" RELATED [PDBeChem:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/In/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJMMFJHMVBOLGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37115

[Term]
id: CHEBI:49746
name: lutetium(3+)
alt_id: CHEBI:49744
alt_id: CHEBI:33000
def: "A lutetium molecular entity that has formula Lu." []
synonym: "LUTETIUM (III) ION" RELATED [PDBeChem:]
synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lu(3+)" RELATED [IUPAC:]
synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lu" RELATED FORMULA [ChEBI:]
synonym: "[Lu+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Lu/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSDMOPINLDTFSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37301

[Term]
id: CHEBI:49812
name: osmium(3+)
alt_id: CHEBI:49811
alt_id: CHEBI:30690
def: "A monoatomic trication that has formula Os." []
synonym: "OSMIUM ION" RELATED [PDBeChem:]
synonym: "osmium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os(3+)" RELATED [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Os/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQBKHDFIPARBOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153

[Term]
id: CHEBI:33398
name: platinum(3+)
def: "An elemental platinum that has formula Pt." []
synonym: "platinum(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pt/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTDZDYKQOAOCRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:49202

[Term]
id: CHEBI:49862
name: ruthenium(3+)
alt_id: CHEBI:49861
alt_id: CHEBI:30683
def: "A monoatomic trication that has formula Ru." []
synonym: "RUTHENIUM ION" RELATED [PDBeChem:]
synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru(3+)" RELATED [IUPAC:]
synonym: "Ruthenium, ion (Ru3+)" RELATED [ChemIDplus:]
synonym: "ruthenium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ru/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPEVHDGLPIIAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153

[Term]
id: CHEBI:30439
name: thallium(3+)
def: "A monoatomic thallium that has formula Tl." []
synonym: "Tl(3+)" RELATED [IUPAC:]
synonym: "Thallium, ion" RELATED [ChemIDplus:]
synonym: "thallium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[Tl+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWVKTOHUMPLABF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37109

[Term]
id: CHEBI:32994
name: uranium(3+)
def: "An uranium cation that has formula U." []
synonym: "U(3+)" RELATED [IUPAC:]
synonym: "uranium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYMWLFSZGRYBCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:33500

[Term]
id: CHEBI:49980
name: ytterbium(3+)
alt_id: CHEBI:49979
alt_id: CHEBI:33383
def: "A ytterbium molecular entity that has formula Yb." []
synonym: "YTTERBIUM (III) ION" RELATED [PDBeChem:]
synonym: "ytterbium, ion(3+)" RELATED [ChemIDplus:]
synonym: "ytterbium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ytterbium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "ytterbium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Yb(3+)" RELATED [IUPAC:]
synonym: "Yb" RELATED FORMULA [ChEBI:]
synonym: "[Yb+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Yb/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWSFICBXMUKWSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37300

[Term]
id: CHEBI:49962
name: yttrium(3+)
alt_id: CHEBI:33332
alt_id: CHEBI:49961
def: "A yttrium molecular entity that has formula Y." []
synonym: "yttrium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Y(3+)" RELATED [IUPAC:]
synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "YTTRIUM (III) ION" RELATED [PDBeChem:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Y/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRTBAGCGDOYUBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37203

[Term]
id: CHEBI:49618
name: gadolinium(3+)
alt_id: CHEBI:49619
alt_id: CHEBI:49617
alt_id: CHEBI:33518
def: "An elemental gadolinium that has formula Gd." []
synonym: "GADOLINIUM ION" RELATED [PDBeChem:]
synonym: "gadolinium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd(3+)" RELATED [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Gd/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJOJUSXNYCILHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37285

[Term]
id: CHEBI:49902
name: terbium(3+)
alt_id: CHEBI:49901
alt_id: CHEBI:37087
def: "A terbium molecular entity that has formula Tb." []
synonym: "TERBIUM(III) ION" RELATED [PDBeChem:]
synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tb(3+)" RELATED [IUPAC:]
synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tb" RELATED FORMULA [ChEBI:]
synonym: "[Tb+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tb/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKCRVXUAKWXBLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37284

[Term]
id: CHEBI:49701
name: lanthanum(3+)
alt_id: CHEBI:37235
alt_id: CHEBI:49700
def: "A lanthanum molecular entity that has formula La." []
synonym: "lanthanum(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lanthanum(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lanthanum(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "La(3+)" RELATED [IUPAC:]
synonym: "LANTHANUM (III) ION" RELATED [PDBeChem:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/La/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZMAIROVPAYCMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37215

[Term]
id: CHEBI:48782
name: cerium(3+)
alt_id: CHEBI:48780
alt_id: CHEBI:37263
def: "An elemental cerium that has formula Ce." []
synonym: "CERIUM (III) ION" RELATED [PDBeChem:]
synonym: "Ce(3+)" RELATED [IUPAC:]
synonym: "cerium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ce" RELATED FORMULA [ChEBI:]
synonym: "[Ce+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ce/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQTIWNLDFPPCIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27153
is_a: CHEBI:37265

[Term]
id: CHEBI:49650
name: holmium(3+)
alt_id: CHEBI:37320
alt_id: CHEBI:49649
def: "A holmium molecular entity that has formula Ho." []
synonym: "holmium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ho(3+)" RELATED [IUPAC:]
synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOLMIUM (III) ATOM" RELATED [PDBeChem:]
synonym: "Ho" RELATED FORMULA [ChEBI:]
synonym: "[Ho+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ho/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCKNFLZJSOHWIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37297
is_a: CHEBI:27153

[Term]
id: CHEBI:33422
name: monoatomic pentacation
synonym: "monoatomic pentacation" EXACT [ChEBI:]
synonym: "monoatomic pentacations" RELATED [ChEBI:]
synonym: "[*+5]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:30516
name: tungsten(5+)
def: "A tungsten cation that has formula W." []
synonym: "tungsten(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "W(5+)" RELATED [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/W/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWIACDUBSJLWEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33422
is_a: CHEBI:60401

[Term]
id: CHEBI:32991
name: uranium(5+)
def: "A monoatomic pentacation that has formula U." []
synonym: "uranium(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "U(5+)" RELATED [IUPAC:]
synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=APPUVMLQTFWVKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33422
is_a: CHEBI:33500

[Term]
id: CHEBI:33423
name: monoatomic hexacation
synonym: "monoatomic hexacations" RELATED [ChEBI:]
synonym: "monoatomic hexacation" EXACT [ChEBI:]
synonym: "[*+6]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:49955
name: tungsten(6+)
alt_id: CHEBI:49954
alt_id: CHEBI:30515
def: "A tungsten cation that has formula W." []
synonym: "TUNGSTEN ION" RELATED [PDBeChem:]
synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "W(6+)" RELATED [IUPAC:]
synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tungsten, ion (W6+)" RELATED [ChemIDplus:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+6]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/W/q+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZFRVZDLZISPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60401
is_a: CHEBI:33423

[Term]
id: CHEBI:32992
name: uranium(6+)
def: "A monoatomic hexacation that has formula U." []
synonym: "uranium(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(6+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "U(6+)" RELATED [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+6]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U/q+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAORDHMTTHGXCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33423
is_a: CHEBI:33500

[Term]
id: CHEBI:60401
name: tungsten cation
def: "A generic term for all the possible tungsten cations (W6+, W4+, etc...)" []
synonym: "tungsten cations" RELATED [ChEBI:]
synonym: "tungsten cation" EXACT [UniProt:]
is_a: CHEBI:23906

[Term]
id: CHEBI:27365
name: zinc ion
synonym: "zinc ion" EXACT [ChEBI:]
synonym: "zinc ions" RELATED [ChEBI:]
is_a: CHEBI:37253
is_a: CHEBI:24867

[Term]
id: CHEBI:22563
name: anion
def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." []
synonym: "anion" EXACT [ChEBI:]
synonym: "anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "aniones" RELATED [ChEBI:]
synonym: "Anionen" RELATED [ChEBI:]
synonym: "anions" RELATED [IUPAC:]
synonym: "Anion" EXACT [ChEBI:]
is_a: CHEBI:24870

[Term]
id: CHEBI:24866
name: salt
def: "A salt is an assembly of cations and anions." []
synonym: "sel" RELATED [ChEBI:]
synonym: "salts" RELATED [ChEBI:]
synonym: "Salz" RELATED [ChEBI:]
synonym: "ionic compound" RELATED [ChEBI:]
synonym: "sal" RELATED [ChEBI:]
synonym: "sels" RELATED [ChEBI:]
synonym: "salt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salze" RELATED [ChEBI:]
synonym: "ionic compounds" RELATED [ChEBI:]
synonym: "sales" RELATED [ChEBI:]
is_a: CHEBI:37577

[Term]
id: CHEBI:24868
name: organic salt
synonym: "organisches Salz" RELATED [ChEBI:]
synonym: "organic salts" RELATED [ChEBI:]
is_a: CHEBI:24866

[Term]
id: CHEBI:36277
name: bile acid salt
def: "A salt of a bile acid." []
synonym: "bile acid salts" RELATED [ChEBI:]
is_a: CHEBI:36078
is_a: CHEBI:24868

[Term]
id: CHEBI:9177
name: sodium deoxycholate
def: "A bile acid salt that has formula C24H39NaO4." []
synonym: "desoxycholate sodium" RELATED [ChemIDplus:]
synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium deoxycholate" EXACT [UniProt:]
synonym: "deoxycholate sodium" RELATED [ChemIDplus:]
synonym: "deoxycholic acid sodium salt" RELATED [ChemIDplus:]
synonym: "sodium desoxycholate" RELATED [ChemIDplus:]
synonym: "sodium 7-deoxycholate" RELATED [ChemIDplus:]
synonym: "Sodium deoxycholate" EXACT [KEGG COMPOUND:]
synonym: "C24H39NaO4" RELATED FORMULA [ChEBI:]
synonym: "C24H39O4.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHPUSMSKHSNKW-SMOYURAASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36277

[Term]
id: CHEBI:23614
name: deoxycholate
def: "A sodium deoxycholate that has formula C24H39O4." []
synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI:]
synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desoxycholat" RELATED [ChEBI:]
synonym: "C24H39O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:28834
is_a: CHEBI:9177

[Term]
id: CHEBI:23169
name: cholate salt
def: "A bile acid salt having cholate as the anionic component." []
synonym: "cholate salts" RELATED [ChEBI:]
is_a: CHEBI:36277

[Term]
id: CHEBI:35277
name: iminium salt
def: "Salts in which the cation has the structure R2C=N(+)R2. Thus N-hydronated imines and their N-substituted derivatives." []
synonym: "iminium salts" RELATED [ChEBI:]
synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26469
is_a: CHEBI:24868

[Term]
id: CHEBI:46819
name: urate
is_a: CHEBI:24868

[Term]
id: CHEBI:48296
name: diclofenac epolamine
def: "An organic salt that has formula C20H24Cl2N2O3." []
synonym: "DIEP" RELATED [ChemIDplus:]
synonym: "diclofenac-epolamine" RELATED [ChemIDplus:]
synonym: "diclofenac hydroxyethylpyrrolidine" RELATED [ChemIDplus:]
synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" RELATED [ChemIDplus:]
synonym: "DHEP" RELATED [ChemIDplus:]
synonym: "1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24Cl2N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCERVXIINVUMKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:48454
name: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
def: "An organic salt that has formula C30H28F2O6S2." []
synonym: "triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H28F2O6S2" RELATED FORMULA [ChEBI:]
synonym: "C18H15S.C12H14F2O6S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAHMOGUQNNDZRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:48456
name: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate
def: "An organic salt that has formula C18H15S.C12H16F2O6S." []
synonym: "triphenylsulfonium 1,1-difluoro-2-[(4-hydroxyadamantan-1-yl)oxy]-2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15S.C12H16F2O6S" RELATED FORMULA [ChEBI:]
synonym: "C30H30F2O6S2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKWXXVNEIXBTMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:48457
name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
def: "An organic salt that has formula C24H28F2O7S2." []
synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28F2O7S2" RELATED FORMULA [ChEBI:]
synonym: "C12H14F2O6S.C12H15OS" RELATED FORMULA [ChEBI:]
synonym: "O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKFBIAIPSRQSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:50220
name: malate salt
def: "Salts of malic acid." []
synonym: "malate salts" RELATED [ChEBI:]
synonym: "malate salt" EXACT [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:53781
name: almotriptan malate
def: "The malate salt of almotriptan." []
synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate" RELATED [ChemIDplus:]
synonym: "1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate" RELATED [ChemIDplus:]
synonym: "C17H25N3O2S.C4H6O5" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H31N3O7S" RELATED FORMULA [ChEBI:]
synonym: "OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHATUKWEVNMHRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50220

[Term]
id: CHEBI:50221
name: maleate salt
def: "Salts from maleic acid." []
synonym: "maleate salt" EXACT [ChEBI:]
synonym: "maleate salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:35030
name: trimipramine maleate
def: "A maleate salt that has formula C20H26N2.C4H4O4." []
synonym: "5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)" RELATED [ChemIDplus:]
synonym: "5-[3-(dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimipramine maleate" EXACT [KEGG COMPOUND:]
synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)" RELATED [ChemIDplus:]
synonym: "C20H26N2.C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C24H30N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDGHCKHAXOUQOS-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:50221

[Term]
id: CHEBI:8892
name: rosiglitazone maleate
def: "A maleate salt that has formula C18H19N3O3S.C4H4O4." []
synonym: "Avandia" RELATED BRAND_NAME [DrugBank:]
synonym: "BRL 49653C" RELATED [ChemIDplus:]
synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "rosiglitazone maleate" EXACT [KEGG DRUG:]
synonym: "C18H19N3O3S.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUFUKZSWUHZXAV-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:32216
name: thiethylperazine maleate
def: "A maleate salt that has formula C22H29N3S2.C8H8O8." []
synonym: "10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:]
synonym: "Tietylperazine maleate" RELATED [ChemIDplus:]
synonym: "2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:]
synonym: "Torecan" RELATED BRAND_NAME [DrugBank:]
synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:]
synonym: "Thiethylperazine dimaleate" RELATED [ChemIDplus:]
synonym: "C22H29N3S2.C8H8O8" RELATED FORMULA [ChEBI:]
synonym: "C30H37N3O8S2" RELATED FORMULA [ChEBI:]
synonym: "C22H29N3S2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVBRTNPNFYFDMZ-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:8436
name: Prochlorperazine maleate
def: "A maleate salt that has formula C20H24ClN3S.(C4H4O4)2." []
synonym: "Prochlorperazinu dimaleat" RELATED [ChemIDplus:]
synonym: "Proclorperazine maleate" RELATED [ChemIDplus:]
synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate" RELATED [ChemIDplus:]
synonym: "Prochlorperazine bimaleate" RELATED [ChemIDplus:]
synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:]
synonym: "Prochlorperazine hydrogen maleate" RELATED [ChemIDplus:]
synonym: "Prochloroproazine hydrogen maleate" RELATED [ChemIDplus:]
synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)" RELATED [ChemIDplus:]
synonym: "Prochlorperazine dimaleate" RELATED [ChemIDplus:]
synonym: "C20H24ClN3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSKIOWHQLUWFLG-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:51044
name: tegaserod maleate
def: "A maleate salt that has formula C16H23N5O.C4H4O4." []
synonym: "SDZ-HTF 919" RELATED [ChemIDplus:]
synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate" RELATED [ChemIDplus:]
synonym: "C16H23N5O.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "C20H27N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9,11-12,19H,3-5,8,10H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBKKAVAKCUYVGO-FEQFWAPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:31776
name: lisuride maleate
def: "A maleate salt that has formula C20H26N4O.C4H4O4." []
synonym: "Lisuride hydrogen maleate" RELATED [ChemIDplus:]
synonym: "3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)" RELATED [ChemIDplus:]
synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate" RELATED [ChemIDplus:]
synonym: "Lysenyl hydrogen maleate" RELATED [ChemIDplus:]
synonym: "Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate" RELATED [ChemIDplus:]
synonym: "C20H26N4O.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "C24H30N4O5" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVQFAMQDTWVJSV-BAXNFHPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:34912
name: perphenazine maleate
def: "A maleate salt that has formula C21H26ClN3OS.C4H4O4." []
synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perphenazine maleate" EXACT [KEGG COMPOUND:]
synonym: "C21H26ClN3OS.C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C25H30ClN3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYYMPXVEPSKZOU-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:51241
name: carphenazine maleate
def: "A maleate salt derived from carphenazine." []
synonym: "1-Propanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:]
synonym: "Carphenazine dimaleate" RELATED [ChemIDplus:]
synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone maleate(1:2)" RELATED [ChemIDplus:]
synonym: "Carfenazine maleate" RELATED [ChemIDplus:]
synonym: "C24H31N3O2S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N3O2S.2C4H4O4/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27;2*5-3(6)1-2-4(7)8/h3-8,17,27H,2,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMQZNNCMAXMEIN-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:32259
name: trifluoperazine dimaleate
def: "A maleate salt that has formula C21H24F3N3S.(C4H4O4)2." []
synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24F3N3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTMXVVQBBRYSLL-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:2947
name: azatadine maleate
def: "The dimaleate salt of azatadine." []
synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate" RELATED [ChemIDplus:]
synonym: "Azatadine dimaleate" RELATED [ChemIDplus:]
synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H22N2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:]
synonym: "C28H30N2O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGHXFFAHXTZRQM-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:3184
name: brompheniramine maleate
def: "The maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." []
synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:]
synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:]
synonym: "brompheniramine maleate" EXACT [KEGG DRUG:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:]
synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRGKFVAASLQVBO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:59273
name: dexbrompheniramine maleate
def: "The maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine.  A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." []
synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:]
synonym: "(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:]
synonym: "(+)-brompheniramine maleate" RELATED [ChEBI:]
synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:]
synonym: "(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:]
synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:]
synonym: "(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:]
synonym: "(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:]
synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:]
synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:]
synonym: "(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:]
synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRGKFVAASLQVBO-DASCVMRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3184

[Term]
id: CHEBI:31353
name: carbinoxamine maleate
def: "The maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease." []
synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate" RELATED [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:]
synonym: "p-carbinoxamine maleate" RELATED [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "paracarbinoxamine maleate" RELATED [ChEBI:]
synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVNWHCVWDRNXAZ-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:59330
name: (S)-carbinoxamine maleate
def: "The maleic acid salt of (S)-carbinoxamine." []
synonym: "rotoxamine maleate" RELATED [ChEBI:]
synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:]
synonym: "levocarbinoxamine maleate" RELATED [ChEBI:]
synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVNWHCVWDRNXAZ-ZSJYYTRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31353

[Term]
id: CHEBI:59812
name: domperidone maleate
def: "The maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions." []
synonym: "6-chloro-2-oxo-3-{1-[3-(2-oxo-2,3-dihydro-1H-3,1-benzimidazol-3-ium-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-benzimidazol-1-ium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one (2Z)-but-2-enedioate" RELATED [IUPAC:]
synonym: "5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one maleate" RELATED [ChemIDplus:]
synonym: "C26H28ClN5O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAUUYDZHCOULIO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:4785
name: enalapril maleate
def: "The maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients." []
synonym: "enalapril hydrogen maleate" RELATED [ChEBI:]
synonym: "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate (1:1)" RELATED [ChemIDplus:]
synonym: "N-{N-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl}-L-proline hydrogen maleate" RELATED [ChEBI:]
synonym: "N-((S)-1-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate (1:1)" RELATED [ChemIDplus:]
synonym: "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H32N2O9" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYFJQPXVCSSHAI-QFPUQLAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:31554
name: ergometrine maleate
def: "The maleic acid salt of ergometrine, an ergot alkaloid that has a particularly powerful action on the uterus. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has also been used in the diagnosis of oesophageal spasm, and in a provocation test for the diagnosis of Prinzmetal's angina." []
synonym: "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergonovine, maleate (1:1)" RELATED [ChemIDplus:]
synonym: "9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8beta-carboxamide maleate (1:1)" RELATED [ChemIDplus:]
synonym: "ergometrin acid maleate" RELATED [ChemIDplus:]
synonym: "ergometrine maleate (1:1)" RELATED [ChemIDplus:]
synonym: "ergonovine hydrogen maleate" RELATED [ChemIDplus:]
synonym: "ergometrine hydrogen maleate" RELATED [ChemIDplus:]
synonym: "ergonovine maleate" RELATED [KEGG DRUG:]
synonym: "C23H27N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YREISLCRUMOYAY-IIPCNOPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:365445
name: O-(cyclohexanecarbonyl)lysergol maleate
def: "The hydrogenmaleate salt of O-(cyclohexanecarbonyl)lysergol." []
synonym: "Cyclohexanecarboxylic acid (6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-ylmethyl ester; compound with (Z)-but-2-enedioic acid" RELATED [ChEMBL:]
synonym: "hydrogen (2Z)-but-2-enedioate (6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate (1:1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H32N2O6" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,21-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PITGWFXAOQMFES-PGZVNSLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:9600
name: (S)-timolol maleate
def: "The maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid." []
synonym: "(-)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate" RELATED [ChemIDplus:]
synonym: "(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "timolol maleate" RELATED [ChemIDplus:]
synonym: "Timoptic" RELATED BRAND_NAME [DrugBank:]
synonym: "timolol hydrogen maleate" RELATED [ChemIDplus:]
synonym: "(S)-timolol hydrogen maleate" RELATED [ChemIDplus:]
synonym: "Blocadren" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C17H28N4O7S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLRMANUAADYWEA-NWASOUNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50221

[Term]
id: CHEBI:50394
name: organic potassium salt
synonym: "organic potassium salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:32301
name: warfarin potassium
def: "An organic potassium salt that has formula C19H15KO4." []
synonym: "potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15KO4" RELATED FORMULA [ChEBI:]
synonym: "C19H15O4.K" RELATED FORMULA [ChEBI:]
synonym: "[K+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSHYKIAQCMIPTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:51342
name: ampicillin potassium
def: "An organic potassium salt that has formula C16H18KN3O4S." []
synonym: "potassium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "potassium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18KN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWUWRSHQQLUTRD-YWUHCJSESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:51700
name: apalcillin potassium
def: "An organic potassium salt that has formula C25H22KN5O6S." []
synonym: "potassium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H22KN5O6S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H23N5O6S.K/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJGARAMCIQLSIP-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:7963
name: benzylpenicillin potassium
alt_id: CHEBI:326400
def: "Potassium salt of benzylpenicillin." []
synonym: "benzylpenicilline potassique" RELATED [ChemIDplus:]
synonym: "benzylpenicillin potassium salt" RELATED [ChemIDplus:]
synonym: "Potassium benzylpenicillin" RELATED [ChemIDplus:]
synonym: "Potassium penicillin G" RELATED [ChemIDplus:]
synonym: "potassium salt of benzylpenicillin" RELATED [ChemIDplus:]
synonym: "potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "penicillin G K" RELATED [ChemIDplus:]
synonym: "penicillin G potassium" RELATED [ChemIDplus:]
synonym: "Potassium benzylpenicillinate" RELATED [ChemIDplus:]
synonym: "C16H17KN2O4S" RELATED FORMULA [ChEBI:]
synonym: "C16H17N2O4S.K" RELATED FORMULA [KEGG DRUG:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYNDLOXRXUOGIU-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:34789
name: hetacillin potassium
def: "An organic potassium salt that has formula C19H22N3O4S.K." []
synonym: "potassium (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:]
synonym: "C19H22N3O4S.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H22KN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRSPJBLLJXVPDD-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:52072
name: ethyl eosin
def: "An organic potassium salt that has formula C22H11Br4KO5." []
synonym: "Potassium ethyl o-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" RELATED [ChemIDplus:]
synonym: "potassium 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H11Br4KO5" RELATED FORMULA [ChEBI:]
synonym: "[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H12Br4O5.K/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKZQEOHHLOYJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:50394

[Term]
id: CHEBI:52081
name: fura-2 dye
def: "A 1,3-oxazole that has formula C28H22K5N3O14." []
synonym: "fura-2, pentapotassium salt" RELATED [ChEBI:]
synonym: "pentapotassium 2-(6-[bis(carboxylatomethyl)amino]-5-{[2-({2-[bis(carboxylatomethyl)amino]phenyl}oxy)ethyl]oxy}-1-benzofuran-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, pentapotassium salt" RELATED [ChEBI:]
synonym: "C28H22K5N3O14" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIBFFCSCYSYOAN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:50394

[Term]
id: CHEBI:52121
name: magnesium green
def: "An organic potassium salt that has formula C33H17Cl2K5N2O13." []
synonym: "Magnesium green pentapotassium salt" RELATED [ChEBI:]
synonym: "pentapotassium 2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H17Cl2K5N2O13" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGCVJRFIBJVSFI-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:52175
name: NIR-1 dye
def: "An organic potassium salt that has formula C38H40K2N2O11S3." []
synonym: "Near infrared cromophore 1" RELATED [ChEBI:]
synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Near infrared 1" RELATED [ChEBI:]
synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR1" RELATED [ChEBI:]
synonym: "C38H40K2N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZSYJVXGONVNKA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52176
name: NIR-2 dye
def: "An organic potassium salt that has formula C36H38K2N2O11S3." []
synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Near infrared cromophore 2" RELATED [ChEBI:]
synonym: "NIR2" RELATED [ChEBI:]
synonym: "Near infrared 2" RELATED [ChEBI:]
synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H38K2N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUQMGYLQQPSCNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52177
name: NIR-3 dye
def: "An organic potassium salt that has formula C36H42K2N2O11S3." []
synonym: "Near infrared 3" RELATED [ChEBI:]
synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR3" RELATED [ChEBI:]
synonym: "Near infrared cromophore 3" RELATED [ChEBI:]
synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H42K2N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XULWNLNVIZGOMP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52179
name: NIR-4 dye
def: "An organic potassium salt that has formula C34H40K2N2O11S3." []
synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR4" RELATED [ChEBI:]
synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Near infrared 4" RELATED [ChEBI:]
synonym: "Near infrared cromophore 4" RELATED [ChEBI:]
synonym: "C34H40K2N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPGIGKMACFTHAH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52261
name: rose bengal
def: "An organic potassium salt that has formula C20H2Cl4I4K2O5." []
synonym: "Bengal rose" RELATED [ChemIDplus:]
synonym: "Rose bengale" RELATED [ChemIDplus:]
synonym: "Red No. 105" RELATED [ChemIDplus:]
synonym: "dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H2Cl4I4K2O5" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZJPTIGZZTZIDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:50394

[Term]
id: CHEBI:52263
name: SNIR1 dye
def: "An organic potassium salt that has formula C34H35IKN3O7S2." []
synonym: "SNIR1" RELATED [ChEBI:]
synonym: "potassium 3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium (2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H35IKN3O7S2" RELATED FORMULA [ChEBI:]
synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLULHJSYUDKHDI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52264
name: SNIR2 dye
def: "An organic potassium salt that has formula C36H37IKN3O7S2." []
synonym: "potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "SNIR2" RELATED [ChEBI:]
synonym: "potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H37IKN3O7S2" RELATED FORMULA [ChEBI:]
synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKNBXWHQZPZFHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:52265
name: SNIR3 dye
def: "An organic potassium salt that has formula C34H34IK2N3O10S3." []
synonym: "SNIR3" RELATED [ChEBI:]
synonym: "dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H34IK2N3O10S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNWHXWVBQUHZGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394
is_a: CHEBI:37960

[Term]
id: CHEBI:52266
name: SNIR4 dye
def: "An organic potassium salt that has formula C36H36IK2N3O10S3." []
synonym: "dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "SNIR4" RELATED [ChEBI:]
synonym: "C36H36IK2N3O10S3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZMDGHYNUMZBHU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394

[Term]
id: CHEBI:7967
name: phenoxymethylpenicillin potassium
def: "An organic potassium salt that has formula C16H17N2O5S.K." []
synonym: "potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenoxymethylpenicillin potassium" EXACT [KEGG DRUG:]
synonym: "Penicillin V potassium" RELATED [KEGG DRUG:]
synonym: "Penicillin vk" RELATED [ChemIDplus:]
synonym: "C16H17N2O5S.K" RELATED FORMULA [KEGG DRUG:]
synonym: "C16H17KN2O5S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCTVWSOKIJULET-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:31987
name: phenethicillin potassium
def: "An organic potassium salt that has formula C17H19N2O5S.K." []
synonym: "Pheneticillin potassium" RELATED [KEGG DRUG:]
synonym: "A-Phenoxyethylpenicillinic acid potassium salt" RELATED [ChemIDplus:]
synonym: "6-(A-Phenoxypropionamido)penicillanic acid potassium salt" RELATED [ChemIDplus:]
synonym: "potassium 6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N2O5S.K" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H19KN2O5S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORMNNUPLFAPCFD-DVLYDCSHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:32062
name: propicillin potassium
def: "An organic potassium salt that has formula C18H21N2O5S.K." []
synonym: "Propicillin potassium" EXACT [KEGG COMPOUND:]
synonym: "potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "Brocillin" RELATED [KEGG COMPOUND:]
synonym: "potassium 6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H21N2O5S.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H21KN2O5S" RELATED FORMULA [ChEBI:]
synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULBKMFLWMIGVOJ-CFXUUZMDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50394

[Term]
id: CHEBI:52695
name: calcium green 1
def: "A xanthene dye-based amide comjugate." []
synonym: "hexapotassium [{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H27Cl2K6N3O16" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMKVJCBQCWSOLQ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:50394

[Term]
id: CHEBI:24997
name: lactate salt
is_a: CHEBI:24868

[Term]
id: CHEBI:34850
name: milrinone lactate
def: "A lactate salt that has formula C15H15N3O4." []
synonym: "Milrinone lactate" EXACT [KEGG COMPOUND:]
synonym: "Primacor" RELATED BRAND_NAME [DrugBank:]
synonym: "C15H15N3O4" RELATED FORMULA [ChEBI:]
synonym: "C12H9N3O.C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWUPWEAFIOQCGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24997

[Term]
id: CHEBI:50562
name: tartrate
def: "A salt of the organic compound tartaric acid." []
synonym: "tartrates" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:50386
name: cysteamine bitartrate
def: "A tartrate that has formula C4H6O6.C2H7NS." []
synonym: "2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mercaptoethylamine bitartrate" RELATED [ChemIDplus:]
synonym: "Cystagon" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Mercamine bitartrate" RELATED [ChemIDplus:]
synonym: "C4H6O6.C2H7NS" RELATED FORMULA [ChemIDplus:]
synonym: "C6H13NO6S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSKJTUFFDRENDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29256
is_a: CHEBI:50562

[Term]
id: CHEBI:6795
name: metaraminol bitartrate
def: "A tartrate that has formula C9H13NO2.C4H6O6." []
synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol dihydrogen (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13NO2.C4H6O6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VENXSELNXQXCNT-IJYXXVHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:51157
name: brimonidine tartrate
def: "A tartrate that has formula C15H16BrN5O6." []
synonym: "Brominide tartrate" RELATED [ChemIDplus:]
synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)" RELATED [ChemIDplus:]
synonym: "Alphagan P" RELATED BRAND_NAME [ChemIDplus:]
synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16BrN5O6" RELATED FORMULA [ChEBI:]
synonym: "C11H10BrN5.C4H6O6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZHBYNSSDLTCRG-WUUYCOTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:5780
name: hydrocodone bitartrate
def: "A tartrate that has formula (C18H21NO3)2.(C4H6O6)2.5H2O." []
synonym: "Dihydrocodeinone bitartrate 2.5 hydrate" RELATED [ChemIDplus:]
synonym: "Hydrocodone bitartrate hydrate" RELATED [ChemIDplus:]
synonym: "4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)" RELATED [ChemIDplus:]
synonym: "Dihydrocodeinone bitartrate hydrate" RELATED [ChemIDplus:]
synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one (2R,3R)-2,3-dihydroxybutanedioic acid pentahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C18H21NO3)2.(C4H6O6)2.5H2O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMBRWJAVUIITGV-LNNMZZBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:32245
name: tolterodine tartrate
def: "A tartrate that has formula C22H31NO.C4H6O6." []
synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)" RELATED [ChemIDplus:]
synonym: "(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)" RELATED [ChemIDplus:]
synonym: "C22H31NO.C4H6O6" RELATED FORMULA [KEGG DRUG:]
synonym: "C26H37NO7" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVWTZIIVXMNVTB-QKSQPQDESA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:32296
name: vinorelbine L-tartrate
def: "The L-(+)-tartrate salt of vinorelbine." []
synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinorelbine Tartrate" RELATED [DrugBank:]
synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:]
synonym: "Nor-5'-anhydrovinblastine ditartrate" RELATED [ChemIDplus:]
synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:]
synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:]
synonym: "3',4'-Didehydro-4'-deoxy-8'-norvincaleukoblastine L-(+)-tartrate (1:2)" RELATED [ChemIDplus:]
synonym: "C45H54N4O8.2C4H6O6" RELATED FORMULA [KEGG DRUG:]
synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILBMBUYJCWATM-IJDPFCGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:53750
name: vinorelbine D-tartrate
def: "The D-(-)-tartrate salt of vinorelbine." []
synonym: "Vinorelbine Tartrate" RELATED [DrugBank:]
synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:]
synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:]
synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:]
synonym: "C53H66N4O20" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m000/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILBMBUYJCWATM-HGBQGYOLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:10126
name: zolpidem tartrate
def: "The hemitartrate salt of zolpidem." []
synonym: "N,N,6-Trimethyl-2-p-tolylimidazo(1,2-a)pyridine-3-acetamide L-(+)-tartrate (2:1)" RELATED [ChemIDplus:]
synonym: "Zolpidem hemitartrate" RELATED [ChemIDplus:]
synonym: "bis{N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide} (2R,3R)-2,3-dihydroxysuccinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zolpidem L-(+)-hemitartrate" RELATED [ChemIDplus:]
synonym: "2C19H21N3O.C4H6O6" RELATED FORMULA [KEGG DRUG:]
synonym: "C42H48N6O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXRDAMSNTXUHFX-CEAXSRTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:55326
name: pentolinium tartrate
def: "The bitartrate salt of pentolinium." []
synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentolinium bitartrate" RELATED [ChemIDplus:]
synonym: "Tartrato de pentolonio" RELATED [ChemIDplus:]
synonym: "Tensilest" RELATED [ChemIDplus:]
synonym: "Pentolinium ditartrate" RELATED [ChemIDplus:]
synonym: "Pentolonii tartras" RELATED [ChemIDplus:]
synonym: "pentolineum tartrate" RELATED [ChEBI:]
synonym: "Pendine" RELATED [ChemIDplus:]
synonym: "Pentalinium tartrate" RELATED [ChemIDplus:]
synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" RELATED [ChemIDplus:]
synonym: "Pentapyrrolidium bitartrate" RELATED [ChemIDplus:]
synonym: "Pentolonium tartrate" RELATED [ChemIDplus:]
synonym: "Recuryl" RELATED [ChemIDplus:]
synonym: "Tartrate de pentolonium" RELATED [ChemIDplus:]
synonym: "C23H42N2O12" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSMKTIKKPMTUQH-WBPXWQEISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:3243
name: butorphanol D-tartrate
alt_id: CHEBI:176963
def: "The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain." []
synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol D-(-)-tartrate" RELATED [ChemIDplus:]
synonym: "17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate" RELATED [ChemIDplus:]
synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate" RELATED [ChEBI:]
synonym: "butorphanol (S,S)-tartrate" RELATED [ChEBI:]
synonym: "butorphanol D-tartrate" EXACT [ChEBI:]
synonym: "butorphanol (-)-tartrate" RELATED [ChEBI:]
synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H35NO8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMTYREVWZXJPLF-AFHUBHILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418
is_a: CHEBI:50562

[Term]
id: CHEBI:59757
name: dihydroergotamine tartrate
def: "The L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension." []
synonym: "Bis[(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman] (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:]
synonym: "9,10-dihydroergotamine tartrate" RELATED [ChemIDplus:]
synonym: "dihydroergotamine L-tartrate" RELATED [ChEBI:]
synonym: "9,10-dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:]
synonym: "9,10-dihydroergotamine L-tartrate" RELATED [ChEBI:]
synonym: "bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate" RELATED [ChemIDplus:]
synonym: "C70H80N10O16" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYYQJUDESMECLY-QCMZQTNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50562

[Term]
id: CHEBI:50744
name: citrate salt
def: "A salt of citric acid." []
synonym: "citrate salts" RELATED [ChEBI:]
synonym: "citrates" RELATED [ChEBI:]
synonym: "citrate" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:9397
name: tamoxifen citrate
def: "A citrate salt that has formula C26H29NO.C6H8O7." []
synonym: "Nolvadex" RELATED BRAND_NAME [DrugBank:]
synonym: "Tamoxene" RELATED BRAND_NAME [ChEBI:]
synonym: "(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)" RELATED [ChemIDplus:]
synonym: "Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)" RELATED [ChemIDplus:]
synonym: "Tamoxin" RELATED BRAND_NAME [ChEBI:]
synonym: "trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate" RELATED [ChemIDplus:]
synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tamox" RELATED BRAND_NAME [ChEBI:]
synonym: "Kessar" RELATED BRAND_NAME [DrugBank:]
synonym: "Tamoxan" RELATED BRAND_NAME [ChEBI:]
synonym: "C26H29NO.C6H8O7" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQZYTYWMLGAPFJ-OQKDUQJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:50190
name: deptropine citrate
def: "A citrate salt that is the dihydrogen citrate salt of deptropamine." []
synonym: "deptropine dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "Deptrin" RELATED [ChemIDplus:]
synonym: "Brontina" RELATED [ChemIDplus:]
synonym: "Dibenzheptropine citrate" RELATED [ChemIDplus:]
synonym: "(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deptropine FNA" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C29H35NO8" RELATED FORMULA [ChEBI:]
synonym: "C23H27NO.C6H8O7" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,20+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHQGYMXXKZPWOI-BWSPSPBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:3753
name: clomiphene citrate
def: "A citrate salt that has formula C26H28ClNO.C6H8O7." []
synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clomiphene dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "Clomifene citrate" RELATED [KEGG DRUG:]
synonym: "C26H28ClNO.C6H8O7" RELATED FORMULA [KEGG DRUG:]
synonym: "C32H36ClNO8" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYTMYKVIJXPNBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:53785
name: alverine citrate
def: "The citrate salt of alverine." []
synonym: "alverina" RELATED INN [DrugBank:]
synonym: "alverine" RELATED INN [ChEBI:]
synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alverinum" RELATED INN [DrugBank:]
synonym: "N-Ethyl-3,3'-diphenyldipropylamine citrate" RELATED [ChemIDplus:]
synonym: "C26H35NO7" RELATED FORMULA [ChEBI:]
synonym: "C20H27N.C6H8O7" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYHCACJBKCOBTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744
is_a: CHEBI:46850

[Term]
id: CHEBI:58987
name: sildenafil citrate
def: "The citrate salt of sildenafil." []
synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate" RELATED [ChemIDplus:]
synonym: "C28H38N6O11S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEIYFTQMQPDXOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:31602
name: fentanyl citrate
alt_id: CHEBI:130072
def: "The citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia." []
synonym: "N-(1-phenethyl-4-piperidyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "N-(1-phenethyl-4-piperidyl)propionanilide citrate" RELATED [ChemIDplus:]
synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide citrate" RELATED [ChEBI:]
synonym: "fentanyl monocitrate" RELATED [ChEBI:]
synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(1-phenethyl-4-piperidinyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "N-phenyl-N-[1-(2-phenylethyl)-4-piperidyl]propanamide citrate" RELATED [ChEBI:]
synonym: "fentanyl dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "phentanyl citrate" RELATED [ChemIDplus:]
synonym: "C28H36N2O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVLVTNPOHDFFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:7790
name: orphenadrine citrate
def: "A citrate salt which comprises equimolar amounts of orphenadrine and citric acid." []
synonym: "N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:]
synonym: "Norflex" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Banflex" RELATED BRAND_NAME [ChEBI:]
synonym: "X-Otag" RELATED BRAND_NAME [ChEBI:]
synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "orphenadrine dihydrogen citrate" RELATED [ChemIDplus:]
synonym: "(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:]
synonym: "Flexon" RELATED BRAND_NAME [ChEBI:]
synonym: "C24H31NO8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMMNTDFSPSQXJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50744

[Term]
id: CHEBI:63037
name: triammonium citrate
def: "A citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations." []
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ammonium salt (1:3)" RELATED [ChemIDplus:]
synonym: "citric acid triammonium salt" RELATED [SUBMITTER:]
synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt" RELATED [SUBMITTER:]
synonym: "Ammonium citrate (3:1)" RELATED [ChemIDplus:]
synonym: "ammonium citrate tribasic" RELATED [SUBMITTER:]
synonym: "tri(azaniumyl) 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "triammonium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H17N3O7" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].[NH4+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWYZEGXAUVWDED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:50744

[Term]
id: CHEBI:63076
name: diammonium citrate
def: "A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations." []
synonym: "Ammonium citrate, dibasic" RELATED [ChemIDplus:]
synonym: "ammonium hydrogen citrate" RELATED [SUBMITTER:]
synonym: "ammonium citrate dibasic" RELATED [ChEBI:]
synonym: "Dibasic ammonium citrate" RELATED [ChemIDplus:]
synonym: "Ammonium monohydrogencitrate" RELATED [ChemIDplus:]
synonym: "Ammonium monohydrogen citrate" RELATED [ChemIDplus:]
synonym: "Microstop" RELATED BRAND_NAME [ChemIDplus:]
synonym: "citric acid diammonium salt" RELATED [SUBMITTER:]
synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt" RELATED [ChemIDplus:]
synonym: "diammonium 3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diammonium hydrogen citrate" RELATED [SUBMITTER:]
synonym: "C6H14N2O7" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXVFQADLFFNVDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:50744

[Term]
id: CHEBI:50921
name: fumarate salt
def: "An organic salt derived from fumaric acid." []
is_a: CHEBI:24868

[Term]
id: CHEBI:8708
name: quetiapine fumarate
def: "A fumarate salt that has formula (C21H25N3O2S)2.C4H4O4." []
synonym: "bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Seroquel" RELATED BRAND_NAME [DrugBank:]
synonym: "2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)" RELATED [ChemIDplus:]
synonym: "(C21H25N3O2S)2.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTHJULTYCAQOIJ-WXXKFALUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:3128
name: bisoprolol fumarate
def: "A fumarate salt that has formula (C18H31NO4)2.C4H4O4." []
synonym: "bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)" RELATED [ChemIDplus:]
synonym: "(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate" RELATED [ChemIDplus:]
synonym: "(C18H31NO4)2.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMDFASMUILANOL-WXXKFALUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:53777
name: aliskiren fumarate
def: "The hemifumarate salt of aliskiren." []
synonym: "bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aliskiren hemifumarate" RELATED [ChemIDplus:]
synonym: "C64H110N6O16" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLRSDBSKUSSCGU-KRQUFFFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:3739
name: clemastine fumarate
def: "The fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." []
synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)" RELATED [ChemIDplus:]
synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate" RELATED [IUPAC:]
synonym: "clemastine hydrogen fumarate" RELATED [ChemIDplus:]
synonym: "C25H30ClNO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMGQWSIVQFOFOQ-YKVZVUFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:59865
name: emedastine difumarate
def: "The fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis." []
synonym: "emedastine fumarate" RELATED INN [ChEBI:]
synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate" RELATED [ChemIDplus:]
synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole bis[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2-ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:]
synonym: "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:]
synonym: "C25H34N4O9" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWLKKPKZQYVAFR-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:63108
name: arformoterol fumarate
def: "A fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol." []
synonym: "bis[(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:]
synonym: "(R,R)-formoterol fumarate" RELATED [ChEBI:]
synonym: "C42H52N4O12" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBRNDARFFFHCGE-QDSVTUBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:31633
name: formoterol fumarate
def: "A racemate consisting of equal amounts of arformoterol fumarate (the active enantiomer) and (S,S)-formoterol fumarate (the inactive enantiomer). It is used (particularly in its dihydrate form) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." []
synonym: "rac-bis[(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rac-N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:]
synonym: "formoterol hemifumarate" RELATED [ChEBI:]
is_a: CHEBI:60911

[Term]
id: CHEBI:63109
name: (S,S)-formoterol fumarate
def: "A fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol." []
synonym: "N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate" RELATED [IUPAC:]
synonym: "bis[(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H52N4O12" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBRNDARFFFHCGE-PERKLWIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50921

[Term]
id: CHEBI:51031
name: organic calcium salt
synonym: "organic calcium salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:51030
name: nedocromil calcium
def: "An organic calcium salt that has formula C19H15CaNO7." []
synonym: "calcium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)" RELATED [ChemIDplus:]
synonym: "C19H15CaNO7" RELATED FORMULA [ChEBI:]
synonym: "C19H15NO7.Ca" RELATED FORMULA [KEGG DRUG:]
synonym: "[Ca++].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGUNXXYEYHFDNX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51031

[Term]
id: CHEBI:50686
name: atorvastatin calcium
def: "An organic calcium salt that has formula (C33H34FN2O5)2.Ca." []
synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lipitor" RELATED BRAND_NAME [DrugBank:]
synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" RELATED [ChemIDplus:]
synonym: "Atorvastan" RELATED BRAND_NAME [DrugBank:]
synonym: "Liprimar" RELATED BRAND_NAME [DrugBank:]
synonym: "(C33H34FN2O5)2.Ca" RELATED FORMULA [KEGG DRUG:]
synonym: "C66H68CaF2N4O10" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQCKMBLVYCEXJB-MNSAWQCASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51031

[Term]
id: CHEBI:2911
name: atorvastatin calcium trihydrate
def: "A hydrate that has formula (C33H34FN2O5)2.3H2O.Ca." []
synonym: "Cardyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Sortis" RELATED BRAND_NAME [DrugBank:]
synonym: "Torvast" RELATED BRAND_NAME [DrugBank:]
synonym: "Totalip" RELATED BRAND_NAME [DrugBank:]
synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C33H34FN2O5)2.3H2O.Ca" RELATED FORMULA [KEGG DRUG:]
synonym: "C66H74CaF2N4O13" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZPNDRIDUBNMH-NIJVSVLQSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:51042
name: acamprosate calcium
def: "An organic calcium salt that has formula (C5H10NO4S)2.Ca." []
synonym: "1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)" RELATED [ChemIDplus:]
synonym: "Calcium 3-(acetylamino)propane-1-sulfonate" RELATED [ChemIDplus:]
synonym: "calcium bis(3-acetamidopropane-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H10NO4S)2.Ca" RELATED FORMULA [KEGG DRUG:]
synonym: "C10H20CaN2O8S2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUVGWDNTAWHSKI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51031

[Term]
id: CHEBI:60579
name: calcium oxalate
def: "The calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones)." []
synonym: "calcium oxalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2CaO4" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXDMQSPYEZFLGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51031

[Term]
id: CHEBI:51069
name: organic halide salt
synonym: "organic halide salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:52165
name: organic perchlorate salt
is_a: CHEBI:51069

[Term]
id: CHEBI:51829
name: ATTO 635-2
def: "An organic perchlorate salt that has formula C28H35ClN2O6." []
synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 635 free acid" RELATED [ChEBI:]
synonym: "C28H35ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIDFITUZQAFBTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:52165

[Term]
id: CHEBI:51830
name: ATTO 635-3
def: "A pyrrolidinone that has formula C32H38ClN3O8." []
synonym: "ATTO 635 NHS-ester" RELATED [ChEBI:]
synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H38ClN3O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZOJKHWYZZHQDJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51831
name: ATTO 635-4
def: "A dicarboximide that has formula C34H41ClN4O7." []
synonym: "ATTO 635 maleimide" RELATED [ChEBI:]
synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H41ClN4O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQYXUSAGGPTLMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51832
name: ATTO 635-7
def: "A thiabicycloalkane that has formula C43H61ClN6O7S." []
synonym: "9-(dimethylamino)-2,2,4,11,11-pentamethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 635 biotin derivative" RELATED [ChEBI:]
synonym: "C43H61ClN6O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H60N6O3S.ClHO4/c1-28-26-42(2,3)49(36-25-34-30(23-32(28)36)22-29-17-18-31(48(6)7)24-33(29)43(34,4)5)21-13-16-39(51)45-20-12-8-11-19-44-38(50)15-10-9-14-37-40-35(27-53-37)46-41(52)47-40;2-1(3,4)5/h17-18,22-26,35,37,40H,8-16,19-21,27H2,1-7H3,(H3-,44,45,46,47,50,51,52);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNVBFUFXPWMSGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:51825
name: ATTO 610-2
def: "An organic perchlorate salt that has formula C25H31ClN2O6." []
synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 610 free acid" RELATED [ChEBI:]
synonym: "C25H31ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLQQGEVQWLDVDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:52165

[Term]
id: CHEBI:51826
name: ATTO 610-3
def: "A pyrrolidinone that has formula C29H34ClN3O8." []
synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 610  succinimidyl ester" RELATED [ChEBI:]
synonym: "ATTO 610 NHS-ester" RELATED [ChEBI:]
synonym: "C29H34ClN3O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTARFUQRQOKXLA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51827
name: ATTO 610-4
def: "A dicarboximide that has formula C31H37ClN4O7." []
synonym: "ATTO 610 maleimide" RELATED [ChEBI:]
synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H37ClN4O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIZBDUMEZAIMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51828
name: ATTO 610-7
def: "A thiabicycloalkane that has formula C40H57ClN6O7S." []
synonym: "ATTO 610 biotin derivative" RELATED [ChEBI:]
synonym: "9-(dimethylamino)-11,11-dimethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H57ClN6O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NASQJISZQAKPTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:51820
name: ATTO 590
synonym: "ATTO 590 free acid" RELATED [ChEBI:]
synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38164
is_a: CHEBI:52165

[Term]
id: CHEBI:51821
name: ATTO 590 meta-isomer
def: "A ATTO 590 that has formula C37H39ClN2O9." []
synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 590 free 2,4-dicarboxylic acid" RELATED [ChEBI:]
synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWZJEXGKUHVUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51820

[Term]
id: CHEBI:51823
name: ATTO 590 para-isomer
def: "A ATTO 590 that has formula C37H39ClN2O9." []
synonym: "ATTO 590 free 2,5-dicarboxylic acid" RELATED [ChEBI:]
synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36N2O5.ClHO4/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30;2-1(3,4)5/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWFILYKQXSGKIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51820

[Term]
id: CHEBI:51819
name: ATTO 565
synonym: "ATTO 565 free acid" RELATED [ChEBI:]
synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38164
is_a: CHEBI:52165

[Term]
id: CHEBI:51818
name: ATTO 565 para-isomer
def: "A ATTO 565 that has formula C31H31ClN2O9." []
synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 565 free 2,5-dicarboxylic acid" RELATED [ChEBI:]
synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIXZUOWWYKISPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51819

[Term]
id: CHEBI:51816
name: ATTO 565 meta-isomer
def: "A ATTO 565 that has formula C31H31ClN2O9." []
synonym: "ATTO 565 free 2,4-dicarboxylic acid" RELATED [ChEBI:]
synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPKCJVLZWQTZOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51819

[Term]
id: CHEBI:51787
name: ATTO 465-2
def: "An aminoacridine that has formula C17H18ClN3O6." []
synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 465 free acid" RELATED [ChEBI:]
synonym: "C17H18ClN3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNBRXTLWLALPKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803
is_a: CHEBI:52165

[Term]
id: CHEBI:51789
name: ATTO 465-3
def: "A pyrrolidinone that has formula C21H21ClN4O8." []
synonym: "ATTO 465 succinimidyl ester" RELATED [ChEBI:]
synonym: "3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 465 NHS-ester" RELATED [ChEBI:]
synonym: "C21H21ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPFRVHUKGXRWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51794
name: ATTO 465-4
def: "A dicarboximide that has formula C23H24ClN5O7." []
synonym: "ATTO 465 maleimide" RELATED [ChEBI:]
synonym: "3,6-diamino-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H24ClN5O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N5O3.ClHO4/c24-17-5-3-15-12-16-4-6-18(25)14-20(16)27(19(15)13-17)10-1-2-21(29)26-9-11-28-22(30)7-8-23(28)31;2-1(3,4)5/h3-8,12-14H,1-2,9-11H2,(H4,24,25,26,29);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OORWFOZQFZBUPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51800
name: ATTO 465-7
def: "A thiabicycloalkane that has formula C32H44ClN7O7S." []
synonym: "3,6-diamino-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 465 biotin derivative" RELATED [ChEBI:]
synonym: "C32H44ClN7O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXUJJJQIZZVGTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:51801
name: ATTO 495-2
def: "A monocarboxylic acid that has formula C21H26ClN3O6." []
synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 495 free acid" RELATED [ChEBI:]
synonym: "C21H26ClN3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCYUESOHZRSRGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51806
name: ATTO 495-3
def: "A pyrrolidinone that has formula C25H29ClN4O8." []
synonym: "ATTO 495 succinimidyl ester" RELATED [ChEBI:]
synonym: "3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 495 NHS-ester" RELATED [ChEBI:]
synonym: "C25H29ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H29N4O4.ClHO4/c1-26(2)19-9-7-17-14-18-8-10-20(27(3)4)16-22(18)28(21(17)15-19)13-5-6-25(32)33-29-23(30)11-12-24(29)31;2-1(3,4)5/h7-10,14-16H,5-6,11-13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNYOHCMTHAQIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51809
name: ATTO 495-4
def: "A dicarboximide that has formula C27H32ClN5O7." []
synonym: "ATTO 495 maleimide" RELATED [ChEBI:]
synonym: "3,6-bis(dimethylamino)-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H32ClN5O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEQSJFQKROSLEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51810
name: ATTO 495-7
def: "A thiabicycloalkane that has formula C36H52ClN7O7S." []
synonym: "ATTO 495 biotin derivative" RELATED [ChEBI:]
synonym: "3,6-bis(dimethylamino)-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H52ClN7O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H51N7O3S.ClHO4/c1-41(2)27-16-14-25-21-26-15-17-28(42(3)4)23-31(26)43(30(25)22-27)20-10-13-34(45)38-19-9-5-8-18-37-33(44)12-7-6-11-32-35-29(24-47-32)39-36(46)40-35;2-1(3,4)5/h14-17,21-23,29,32,35H,5-13,18-20,24H2,1-4H3,(H3-,37,38,39,40,44,45,46);(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTEWPWZMKOOWCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:51812
name: ATTO 520-2
def: "An organic perchlorate salt that has formula C22H27ClN2O7." []
synonym: "ATTO 520 free acid" RELATED [ChEBI:]
synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27ClN2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWLGQYDVSLBBTP-BMGIYVBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:37929
is_a: CHEBI:52165

[Term]
id: CHEBI:51813
name: ATTO 520-3
def: "A pyrrolidinone that has formula C26H30ClN3O9." []
synonym: "ATTO 520 NHS-ester" RELATED [ChEBI:]
synonym: "ATTO 520 succinimidyl ester" RELATED [ChEBI:]
synonym: "N-[9-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H30ClN3O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29N3O5.ClHO4/c1-5-27-20-13-22-18(11-15(20)3)17(7-10-26(32)34-29-24(30)8-9-25(29)31)19-12-16(4)21(28-6-2)14-23(19)33-22;2-1(3,4)5/h11-14,27H,5-10H2,1-4H3;(H,2,3,4,5)/b28-21-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVCUIKJJDQLPQR-AYYDQZPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51814
name: ATTO 520-4
def: "A dicarboximide that has formula C28H32ClN4O8." []
synonym: "N-[9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-3-oxopropyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 520 maleimide" RELATED [ChEBI:]
synonym: "C28H32ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGEQWOHLXNEPEL-KZJPCHATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51815
name: ATTO 520-7
def: "A thiabicycloalkane that has formula C37H53ClN6O8S." []
synonym: "N-[6-(ethylamino)-2,7-dimethyl-9-{3-oxo-3-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]propyl}-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 520 biotin derivative" RELATED [ChEBI:]
synonym: "C37H53ClN6O8S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCYRRKMPTKPPHX-QITHAKLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:51943
name: cresyl violet perchlorate
def: "An organic perchlorate salt that has formula C16H11N3O.HClO4." []
synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzo(a)phenoxazin-7-ium, 5,9-diamino-, perchlorate (1:1)" RELATED [ChemIDplus:]
synonym: "C16H11N3O.HClO4" RELATED FORMULA [ChEBI:]
synonym: "C16H12ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFCOMIQECDVVNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52032
name: diOC18(3) dye
def: "A Cy3 dye that has formula C53H85ClN2O6." []
synonym: "Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, perchlorate" RELATED [ChEBI:]
synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DiOC18(3)" RELATED [ChEBI:]
synonym: "3,3'-dioctadecyloxacarbocyanine perchlorate" RELATED [ChEBI:]
synonym: "DiO" RELATED [ChEBI:]
synonym: "C53H85ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFZPJHFJZGRWMQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:52165
is_a: CHEBI:37987

[Term]
id: CHEBI:52029
name: dilC18(3) dye
def: "A Cy3 dye that has formula C59H97ClN2O4." []
synonym: "DiI" RELATED [ChEBI:]
synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DilC18(3)" RELATED [ChEBI:]
synonym: "3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:]
synonym: "C59H97ClN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVXZRNYCRFIEGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37987
is_a: CHEBI:52165

[Term]
id: CHEBI:52027
name: dilC18(5) dye
def: "A Cy5 dye that has formula C61H99ClN2O4." []
synonym: "3H-Indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:]
synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DiD" RELATED [ChEBI:]
synonym: "DilC18(5)" RELATED [ChEBI:]
synonym: "C61H99ClN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQSBJPAQPRVNHU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:52165

[Term]
id: CHEBI:52100
name: LDS 751 dye
def: "An organic perchlorate salt that has formula C25H30ClN3O4." []
synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinolinium, 6-(dimethylamino)-2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-1-ethyl, perchlorate" RELATED [ChEBI:]
synonym: "C25H30ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGBAVQUHSKYMTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52099
name: exciton
def: "An organic perchlorate salt that has formula C21H23ClN2O4S." []
synonym: "Lds-751" RELATED [ChemIDplus:]
synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Styryl 8 perchlorate" RELATED [ChEBI:]
synonym: "C21H23ClN2O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWTLKTVVDHEQMM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52122
name: malachite green isothiocyanate
def: "An organic perchlorate salt that has formula C24H24ClN3O4S." []
synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24ClN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDKWQLRWSLILIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52164
name: nile blue perchlorate
def: "An organic perchlorate salt that has formula C20H20ClN3O5." []
synonym: "Nilblau perchlorate" RELATED [ChEBI:]
synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXAWBBITGJLNFP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52191
name: oxazine-1 perchlorate
def: "An organic perchlorate salt that has formula C20H26ClN3O5." []
synonym: "3,7-bis(diethylamino)phenoxazin-5-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate (1:1)" RELATED [ChemIDplus:]
synonym: "C20H26ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N3O.ClHO4/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3,4)5/h9-14H,5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKZWDLHLOBYXKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:52195
name: oxazine-170
def: "An organic perchlorate salt that has formula C22H24ClN3O5." []
synonym: "Benzo(a)phenoxazin-7-ium, 5,9-bis(ethylamino)-10-methyl-,perchlorate (1:1)" RELATED [ChemIDplus:]
synonym: "Oxazine 170 perchlorate" RELATED [ChEBI:]
synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHTWDWCFRFTBRB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165
is_a: CHEBI:38163

[Term]
id: CHEBI:52311
name: rhodamine 700 perchlorate
def: "An organic perchlorate salt that has formula C26H26ClF3N2O5." []
synonym: "LD700 perchlorate" RELATED [ChEBI:]
synonym: "2,3,6,7,12,13,16,17-octahydro-9-(trifluoromethyl)-1H,5H, 11H,15H,-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-4-ium perchlorate" RELATED [ChEBI:]
synonym: "rhodamin 700 perchlorate" RELATED [ChEBI:]
synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H26ClF3N2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTNRBNPBWAFIKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52165

[Term]
id: CHEBI:51347
name: benzathine(2+) salt
synonym: "benzathine salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:51343
name: ampicillin benzathine
def: "A benzathine(2+) salt that has formula C48H58N8O8S2." []
synonym: "ampicillin N,N'-dibenzylethylenediamine salt" RELATED [ChemIDplus:]
synonym: "benzathine ampicillin" RELATED [ChemIDplus:]
synonym: "N,N'-dibenzylethane-1,2-diaminium bis{6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H58N8O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKWJSNGCNASTF-PHGYPNQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51347

[Term]
id: CHEBI:51351
name: cloxacillin benzathine
def: "A benzathine(2+) salt that has formula C54H56Cl2N8O10S2." []
synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzathine cloxacillin" RELATED [ChemIDplus:]
synonym: "C54H56Cl2N8O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COCFKSXGORCFOW-VZHMHXRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51347

[Term]
id: CHEBI:51352
name: benzylpenicillin benzathine
def: "A benzathine(2+) salt that has formula C48H56N6O8S2." []
synonym: "benzathine benzylpenicilline" RELATED INN [ChemIDplus:]
synonym: "benzylpenicillin dibenzylethylenediamine salt" RELATED [ChemIDplus:]
synonym: "Cepacilina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Penidural" RELATED BRAND_NAME [ChemIDplus:]
synonym: "benzathini benzylpenicillinum" RELATED INN [ChemIDplus:]
synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzathine benzylpenicillin" RELATED INN [ChemIDplus:]
synonym: "Bicillin L-A" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Permapen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "N,N'-dibenzylethylenediamine bis(benzyl penicillin)" RELATED [ChemIDplus:]
synonym: "Lentopenil" RELATED BRAND_NAME [ChemIDplus:]
synonym: "benzatina bencilpenicilina" RELATED INN [ChemIDplus:]
synonym: "Extencilline" RELATED BRAND_NAME [ChemIDplus:]
synonym: "penicillin G salt of N,N'-dibenzylethylenediamine" RELATED [ChemIDplus:]
synonym: "Beacillin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Tardocillin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "penicillin G benzathine" RELATED [ChemIDplus:]
synonym: "penicillin G benzathine anhydrous" RELATED [ChemIDplus:]
synonym: "C48H56N6O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVGLIYRKPOITBQ-ANPZCEIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51347

[Term]
id: CHEBI:31973
name: phenoxymethylpenicillin benzathine
def: "A benzathine(2+) salt that has formula (C16H18N2O5S)2.C16H20N2." []
synonym: "benzathine penicillin V" RELATED [ChemIDplus:]
synonym: "benzathine phenoxymethylpenicillin" RELATED [ChemIDplus:]
synonym: "DBED-penicillin V" RELATED [ChemIDplus:]
synonym: "benzathine-penicillin V (1:2)" RELATED [ChemIDplus:]
synonym: "dibenzylethylenediamine-penicillin V" RELATED [Patent:]
synonym: "penicillin V benzathine" RELATED [ChemIDplus:]
synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C16H18N2O5S)2.C16H20N2" RELATED FORMULA [KEGG DRUG:]
synonym: "C48H56N6O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBTOYUUSUQNIIY-ANPZCEIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51347

[Term]
id: CHEBI:51381
name: succinate salt
def: "A salt of succinic acid." []
is_a: CHEBI:24868

[Term]
id: CHEBI:6549
name: loxapine succinate
def: "A succinate salt that has formula C18H18ClN3O.C4H6O4." []
synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)" RELATED [ChemIDplus:]
synonym: "C18H18ClN3O.C4H6O4" RELATED FORMULA [ChEBI:]
synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQZBAXDVDZTKEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51381

[Term]
id: CHEBI:51992
name: tetrabutylammonium salt
synonym: "tetrabutylammonium salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:52105
name: organic lithium salt
is_a: CHEBI:24868

[Term]
id: CHEBI:52104
name: lucifer yellow dye
def: "An organic lithium salt that has formula C13H8Li2N4O9S2." []
synonym: "dilithium 6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H8Li2N4O9S2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLBFLQKQABVKGT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52105

[Term]
id: CHEBI:52106
name: lucifer yellow carbohydrazide dye
def: "An organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion." []
synonym: "Lucifer Yellow CH" RELATED [ChemIDplus:]
synonym: "dilithium 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H9Li2N5O9S2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPKCZJYDUKVMGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52105

[Term]
id: CHEBI:59716
name: lithium squarate
def: "The dilithium salt of squaric acid." []
synonym: "dilithium 3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dilithium squarate" RELATED [ChEBI:]
synonym: "C4Li2O4" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4.2Li/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOCJEFTZDJUXNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52105
is_a: CHEBI:59713

[Term]
id: CHEBI:63045
name: lithium acetate
def: "An acetate salt comprising equal numbers of acetate and lithium ions." []
synonym: "lithium ethanoate" RELATED [ChEBI:]
synonym: "AcOLi" RELATED [ChEBI:]
synonym: "CH3COOLi" RELATED [ChEBI:]
synonym: "acetic acid, lithium salt" RELATED [ChemIDplus:]
synonym: "anhydrous lithium acetate" RELATED [ChEBI:]
synonym: "acetic acid lithium salt" RELATED [SUBMITTER:]
synonym: "lithium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium acetate (anh.)" RELATED [ChEBI:]
synonym: "lithium acetate (anhydrous)" RELATED [ChEBI:]
synonym: "CH3CO2Li" RELATED [ChEBI:]
synonym: "LiOAc" RELATED [ChEBI:]
synonym: "Quilonorm" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C2H3LiO2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIXADJRWDQXREU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52105
is_a: CHEBI:59230

[Term]
id: CHEBI:52147
name: clemizole(1+) salt
synonym: "clemizole(1+) salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:52139
name: benzylpenicillin clemizole
def: "A clemizole(1+) salt that has formula C16H17N2O4S.C19H21ClN3." []
synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "clemizole penicilline" RELATED INN [ChemIDplus:]
synonym: "penicillin G clemizole" RELATED [ChEBI:]
synonym: "Clemizolpenicillin" RELATED [ChemIDplus:]
synonym: "Clemizole penicillin" RELATED [ChemIDplus:]
synonym: "clemizole penicillin" RELATED INN [ChemIDplus:]
synonym: "clemizolum penicillinum" RELATED INN [ChemIDplus:]
synonym: "clemizol-penicilina" RELATED INN [ChemIDplus:]
synonym: "C16H17N2O4S.C19H21ClN3" RELATED FORMULA [KEGG DRUG:]
synonym: "C35H38ClN5O4S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKPMEGXMKPQRTN-CBDIPHIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52147

[Term]
id: CHEBI:52150
name: benethamine salt
synonym: "benethamine salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:52151
name: benzylpenicillin benethamine
def: "A benethamine salt that has formula C31H35N3O4S." []
synonym: "benethamine penicillin" RELATED INN [ChemIDplus:]
synonym: "benethaminum penicillinum" RELATED INN [ChemIDplus:]
synonym: "penicillin G benethamine" RELATED [ChEBI:]
synonym: "N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benethamine penicillin" RELATED [ChemIDplus:]
synonym: "N-benzyl-2-phenylethanaminium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "penicilina-benetamina" RELATED [ChemIDplus:]
synonym: "benethamine penicilline" RELATED INN [ChemIDplus:]
synonym: "benethamine penicillin G" RELATED [ChEBI:]
synonym: "C31H35N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAQPGQYDZJZOIN-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52150

[Term]
id: CHEBI:52161
name: procaine(1+) salt
is_a: CHEBI:24868

[Term]
id: CHEBI:52154
name: benzylpenicillin procaine
def: "A procaine(1+) salt that has formula C29H38N4O6S." []
synonym: "hydrogen 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Procaine benzylpenicillinate" RELATED [ChemIDplus:]
synonym: "Penicillin procaine (anhydrous)" RELATED [ChemIDplus:]
synonym: "Penicillin G procaine" RELATED [ChemIDplus:]
synonym: "hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" RELATED [IUPAC:]
synonym: "C29H38N4O6S" RELATED FORMULA [ChEBI:]
synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHRVRSCEWKLAHX-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52161

[Term]
id: CHEBI:52174
name: hydrabamine salt
synonym: "hydrabamine salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:52173
name: phenoxymethylpenicillin hydrabamine
def: "A hydrabamine salt that has formula C74H100N6O10S2." []
synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "penicillin V hydrabamine" RELATED [ChemIDplus:]
synonym: "C74H100N6O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJXFBPWHGGIUAV-YQUITFMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52174

[Term]
id: CHEBI:52294
name: thionine acetate
def: "An organic salt that has formula C14H13N3O2S." []
synonym: "3,7-diaminophenothiazin-5-ium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioninacetat" RELATED [ChEBI:]
synonym: "thionin acetate" RELATED [ChEBI:]
synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWXBIRAFHWASMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:55386
name: acetylide
is_a: CHEBI:24868

[Term]
id: CHEBI:59230
name: acetate salt
is_a: CHEBI:24868

[Term]
id: CHEBI:31387
name: cetrorelix acetate
def: "The acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." []
synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetrorelix acetate" EXACT [KEGG DRUG:]
synonym: "C72H96ClN17O16" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEFLCOCAHJBEA-ANRVCLKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676
is_a: CHEBI:59230

[Term]
id: CHEBI:59726
name: desmopressin acetate (anhydrous)
def: "The anhydrous form of the acetic acid salt of desmopressin. Note that the antidiuretic drug commonly known as desmopressin acetate refers to the trihydrate form." []
synonym: "desmopressin acetate anhydrous" RELATED [ChemIDplus:]
synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate" RELATED [ChemIDplus:]
synonym: "1-desamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:]
synonym: "1-deamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:]
synonym: "desmopressin acetate" RELATED [ChemIDplus:]
synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:59230

[Term]
id: CHEBI:59728
name: desmopressin acetate trihydrate
def: "The trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function." []
synonym: "desmopressin acetate hydrate" RELATED [KEGG DRUG:]
synonym: "1-desamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:]
synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:]
synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:]
synonym: "desmopressin acetate" RELATED [ChemIDplus:]
synonym: "1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:]
synonym: "C48H74N14O17S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNKFCNRZZPFMEX-XHPDKPNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59900
name: caspofungin acetate
def: "The diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy." []
synonym: "caspofungin diacetate" RELATED [ChEBI:]
synonym: "N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate" RELATED [ChEBI:]
synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate" RELATED [ChemIDplus:]
synonym: "C56H96N10O19" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGUJBRYAAJYXQP-LLXMLGLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59230

[Term]
id: CHEBI:62947
name: ammonium acetate
def: "An ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt." []
synonym: "NH4OAc" RELATED [ChEBI:]
synonym: "CH3CO2NH4" RELATED [ChEBI:]
synonym: "ammonium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid, ammonium salt" RELATED [ChemIDplus:]
synonym: "CH3COONH4" RELATED [ChEBI:]
synonym: "AcONH4" RELATED [ChEBI:]
synonym: "azanium acetate" RELATED [IUPAC:]
synonym: "ammonium ethanoate" RELATED [ChEBI:]
synonym: "C2H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=USFZMSVCRYTOJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59230
is_a: CHEBI:47704

[Term]
id: CHEBI:62984
name: zinc acetate
def: "An acetate salt in which the cationic component is zinc(2+)." []
synonym: "Acetic acid, zinc(II) salt" RELATED [ChemIDplus:]
synonym: "zinc diacetate" RELATED [SUBMITTER:]
synonym: "zinc diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zinc acetate anhydrous" RELATED [ChemIDplus:]
synonym: "Zn(II)Ac2" RELATED [ChEBI:]
synonym: "Acetic acid, zinc salt (2:1)" RELATED [ChemIDplus:]
synonym: "Zinc(II) acetate" RELATED [ChemIDplus:]
synonym: "acetic acid, zinc salt" RELATED [SUBMITTER:]
synonym: "Dicarbomethoxyzinc" RELATED [ChemIDplus:]
synonym: "Zinc di(acetate)" RELATED [ChemIDplus:]
synonym: "Zn(OAc)2" RELATED [SUBMITTER:]
synonym: "C4H6O4Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJWUNCQRNNEAKC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27364
is_a: CHEBI:59230

[Term]
id: CHEBI:63078
name: praseodymium acetate
def: "A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement)." []
synonym: "praseodymium(III) acetate" RELATED [ChEBI:]
synonym: "Acetic acid, praseodymium(3+) salt (3:1)" RELATED [ChemIDplus:]
synonym: "Praseodymium(3+) acetate" RELATED [ChemIDplus:]
synonym: "Pr(III) acetate" RELATED [ChEBI:]
synonym: "C6H9O6Pr" RELATED FORMULA [ChEBI:]
synonym: "[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPXRPRLCONABEG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37279
is_a: CHEBI:59230

[Term]
id: CHEBI:59658
name: pyrylium salt
def: "Any salt of pyrylium or its derivatives" []
synonym: "pyrylium salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:59713
name: squarates
def: "Salts of squaric acid" []
is_a: CHEBI:24868

[Term]
id: CHEBI:4604
name: dimenhydrinate
def: "The diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness." []
synonym: "dimenhidrinato" RELATED INN [ChemIDplus:]
synonym: "diphenhydramine 8-chlorotheophylline" RELATED [ChemIDplus:]
synonym: "beta-dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine" RELATED [ChemIDplus:]
synonym: "dimenhydrinatum" RELATED INN [ChemIDplus:]
synonym: "(O-benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate" RELATED [ChemIDplus:]
synonym: "dimenhydrinate" RELATED INN [ChemIDplus:]
synonym: "N,N-dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate" RELATED [ChemIDplus:]
synonym: "O-benzhydryldimethylaminoethanol 8-chlorotheophyllinate" RELATED [ChemIDplus:]
synonym: "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)" RELATED [IUPAC:]
synonym: "Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline" RELATED [ChemIDplus:]
synonym: "diphenhydramine theoclate" RELATED [ChEBI:]
synonym: "diphenhydramine 8-chlorotheophyllinate" RELATED [ChemIDplus:]
synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28ClN5O3" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKHVTDUUNTVKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:51337
name: organic sulfate salt
synonym: "organic sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:35175
is_a: CHEBI:24868

[Term]
id: CHEBI:51017
name: guanethidine sulfate
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBJGGHFXCGHTNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:51016
name: guanethidine monosulfate
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUFWAVFNITUSHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:50973
name: debrisoquin sulfate
def: "An organic sulfate salt that has formula C20H28N6O4S." []
synonym: "1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate" RELATED [ChemIDplus:]
synonym: "2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)" RELATED [ChemIDplus:]
synonym: "Isocaramidine sulfate" RELATED [ChemIDplus:]
synonym: "bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Debrisoquin hemisulfate" RELATED [ChemIDplus:]
synonym: "C20H28N6O4S" RELATED FORMULA [ChEBI:]
synonym: "(C10H13N3)2.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAYGYVYWRIHZCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:51063
name: amphetamine sulfate
def: "An organic sulfate salt that has formula (C9H13N)2.H2SO4." []
synonym: "(+-)-Phenisopropylamine sulfate" RELATED [ChemIDplus:]
synonym: "DL-1-Phenyl-2-aminopropane sulfate" RELATED [ChemIDplus:]
synonym: "Amphamine sulfate" RELATED [ChemIDplus:]
synonym: "dl-Phenamine sulfate" RELATED [ChemIDplus:]
synonym: "Amphetaminium sulfuricum" RELATED [ChemIDplus:]
synonym: "Amphetamini sulfas" RELATED [ChemIDplus:]
synonym: "(+-)-Amphetamine sulfate" RELATED [ChemIDplus:]
synonym: "bis{1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:]
synonym: "phenaminum" RELATED [WHO MedNet:]
synonym: "Desoxynorephedrine sulfate" RELATED [ChemIDplus:]
synonym: "DL-Amphetamine hydrogen sulfate" RELATED [ChemIDplus:]
synonym: "Amphetamine sulfate" EXACT [ChemIDplus:]
synonym: "Amphetamine sulphate" RELATED [ChemIDplus:]
synonym: "(+-)-2-Amino-1-phenylpropane sulfate" RELATED [ChemIDplus:]
synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYHRZPFZZDCOPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:51064
name: (S)-amphetamine sulfate
def: "An amphetamine sulfate that has formula C18H28N2O4S." []
synonym: "(+)-Amphetamine sulfate" RELATED [ChemIDplus:]
synonym: "(+)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:]
synonym: "D-Benzedrine sulfate" RELATED [ChemIDplus:]
synonym: "Dextroamphetamine sulfate" RELATED [ChemIDplus:]
synonym: "Dexamphetamine sulfate" RELATED [ChemIDplus:]
synonym: "D-Amphetamine sulfate" RELATED [ChemIDplus:]
synonym: "Dextro-beta-phenylisopropylamine sulfate" RELATED [ChemIDplus:]
synonym: "(S)-alpha-Methylbenzeneethanamine sulfate" RELATED [ChemIDplus:]
synonym: "Dextro-Profetamine" RELATED [ChemIDplus:]
synonym: "D-Betaphedrine" RELATED [ChemIDplus:]
synonym: "Dextro-alpha-methylphenethylamine sulfate" RELATED [ChemIDplus:]
synonym: "(+)-Amphetamine sulphate" RELATED [ChemIDplus:]
synonym: "(+)-Amitrene" RELATED [ChemIDplus:]
synonym: "Dextro-1-phenyl-2-amino-propane sulfate" RELATED [ChemIDplus:]
synonym: "bis{(2S)-1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dextroamphetamine sulphate" RELATED [ChemIDplus:]
synonym: "C18H28N2O4S" RELATED FORMULA [ChEBI:]
synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYHRZPFZZDCOPH-QXGOIDDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51063

[Term]
id: CHEBI:31243
name: atazanavir sulfate
def: "An organic sulfate salt that has formula C38H54N6O11S." []
synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Reyataz" RELATED BRAND_NAME [DrugBank:]
synonym: "C38H54N6O11S" RELATED FORMULA [ChEBI:]
synonym: "C38H52N6O7.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQSGVVGOPRWTKI-QVFAWCHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:37852
name: organoammonium sulfate salt
synonym: "organoammonium sulfates" RELATED [ChEBI:]
is_a: CHEBI:46850
is_a: CHEBI:51337

[Term]
id: CHEBI:3759
name: clopidogrel sulfate
def: "An organoammonium sulfate salt that has formula C16H16ClNO2S.H2SO4." []
synonym: "Clopidogrel bisulfate" RELATED [ChemIDplus:]
synonym: "Clopidogrel hydrogen sulfate" RELATED [ChemIDplus:]
synonym: "Clopidogrel hemisulfate" RELATED [ChemIDplus:]
synonym: "Plavix" RELATED BRAND_NAME [DrugBank:]
synonym: "5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16ClNO2S.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "C16H18ClNO6S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDEODCTUSIWGLK-RSAXXLAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37852
is_a: CHEBI:38017

[Term]
id: CHEBI:38012
name: aminoglycoside sulfate salt
synonym: "aminoglycoside sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:31242
name: astromycin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:4846
name: erythromycin estolate
def: "An erythromycin derivative that has formula C40H71NO14.C12H26O4S." []
synonym: "propionic acid, 2'-ester with erythromycin, dodecyl sulfate" RELATED [ChemIDplus:]
synonym: "Lauromicina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ilosone" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Estomicina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "lauryl sulfate propionyl erythromycin ester" RELATED [ChemIDplus:]
synonym: "propionylerythromycin lauryl sulfate" RELATED [ChemIDplus:]
synonym: "Roxomicina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Stellamicina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Erythromycin estorate" RELATED [KEGG COMPOUND:]
synonym: "PELS" RELATED [ChemIDplus:]
synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:]
synonym: "Eritroger" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Eromycin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Eriscel" RELATED BRAND_NAME [ChemIDplus:]
synonym: "monopropionylerythromycin laurylsulfate" RELATED [Patent:]
synonym: "erythromycin propionate, compound with dodecyl sulfate" RELATED [ChemIDplus:]
synonym: "Neo-erycinum" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Marcoeritrex" RELATED BRAND_NAME [ChemIDplus:]
synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" RELATED [ChemIDplus:]
synonym: "C40H71NO14.C12H26O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWMFUEJKWXESNL-JZBHMOKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012
is_a: CHEBI:48924

[Term]
id: CHEBI:32158
name: streptomycin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:7935
name: paromomycin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:7529
name: netilmicin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:31844
name: micronomicin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:6109
name: kanamycin A sulfate
def: "An aminoglycoside sulfate salt that has formula C18H36N4O11.H2O4S." []
synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:]
synonym: "Kanamycin sulfate" RELATED [KEGG COMPOUND:]
synonym: "Kantrex" RELATED [KEGG DRUG:]
synonym: "Kanamycin acid sulfate" RELATED [ChemIDplus:]
synonym: "Kanamycin monosulfate" RELATED [KEGG COMPOUND:]
synonym: "C18H36N4O11.H2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H38N4O15S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOYGSFOGFJDDHP-KMCOLRRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:31722
name: isepamicin sulfate
is_a: CHEBI:38012

[Term]
id: CHEBI:5312
name: gentamicin sulfate
is_a: CHEBI:17833
is_a: CHEBI:38012

[Term]
id: CHEBI:31635
name: neomycin sulfate
def: "A mixture of the sulfates of substances produced by the growth of certain selected strains of Streptomyces fradiae, the main component being the sulfate of neomycin B." []
is_a: CHEBI:38012

[Term]
id: CHEBI:31475
name: dibekacin sulfate
def: "An aminoglycoside sulfate salt that has formula C18H37N5O8.H2SO4." []
synonym: "Panimycin" RELATED [KEGG DRUG:]
synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "InChI=1S/C18H37N5O8.H2O4S/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18;1-5(2,3)4/h6-18,24-27H,1-5,19-23H2;(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXKUKBCVZHBTJW-USXQJGOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:31255
name: bekanamycin sulfate
def: "An aminoglycoside sulfate salt that has formula C18H37N5O10.H2O4S." []
synonym: "Kanamycin B sulfate" RELATED [ChemIDplus:]
synonym: "AKM" RELATED [KEGG DRUG:]
synonym: "Kanendomycin" RELATED [KEGG DRUG:]
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bekanamycin sulfate" EXACT [KEGG DRUG:]
synonym: "C18H37N5O10.H2O4S" RELATED FORMULA [ChemIDplus:]
synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N5O10.H2O4S/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18;1-5(2,3)4/h4-18,24-29H,1-3,19-23H2;(H2,1,2,3,4)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGTPKDKJVZOVCO-KELBJJLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:31233
name: arbekacin sulfate
def: "An aminoglycoside sulfate salt that has formula C22H44N6O10.H2O4S." []
synonym: "Habekacin" RELATED [KEGG DRUG:]
synonym: "D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)" RELATED [ChemIDplus:]
synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arbekacin sulfate" EXACT [KEGG DRUG:]
synonym: "C22H44N6O10.H2O4S" RELATED FORMULA [KEGG DRUG:]
synonym: "OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTUVRPOLEMRKQC-XDJMXTNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:2638
name: amikacin disulfate
def: "An aminoglycoside sulfate salt that has formula C22H43N5O13.H2O4S." []
synonym: "Amikin" RELATED BRAND_NAME [DrugBank:]
synonym: "amikacin bis(sulphate)" RELATED [ChemIDplus:]
synonym: "amikacin disulphate" RELATED [ChEBI:]
synonym: "amikacin disulfate" EXACT [ChemIDplus:]
synonym: "Amikan" RELATED BRAND_NAME [ChEBI:]
synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)" RELATED [ChemIDplus:]
synonym: "Amikacin sulfate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pierami" RELATED [ChemIDplus:]
synonym: "C22H43N5O13.H2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C22H47N5O21S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[H+].[H+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXKSEJFHKVNEFI-GCZBSULCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:53635
name: neamine sulfate
def: "The sulfate salt of neamine; a component of neomycin sulfate." []
synonym: "neomycin A sulfate" RELATED [ChEBI:]
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H30N4O14S2" RELATED FORMULA [ChEBI:]
synonym: "C12H26N4O6.2H2O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOIBDEYNUQFWNT-FFZMKEETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:53636
name: neomycin B sulfate
def: "The sulfate salt of neomycin B; a component of neomycin sulfate." []
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:]
synonym: "C23H46N6O13.HO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIXVKQDWLFHVGR-WQDIDPJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:53637
name: neomycin C sulfate
def: "The sulfate salt of neomycin C; a component of neomycin sulfate." []
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:]
synonym: "C23H46N6O13.H2O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIXVKQDWLFHVGR-CITJEJKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38012

[Term]
id: CHEBI:38013
name: alkaloid sulfate salt
synonym: "alkaloid sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:28482
name: quinidine sulfate
alt_id: CHEBI:8722
alt_id: CHEBI:26497
is_a: CHEBI:38013

[Term]
id: CHEBI:28486
name: hyoscyamine sulfate dihydrate
alt_id: CHEBI:5830
alt_id: CHEBI:24755
is_a: CHEBI:38013

[Term]
id: CHEBI:32295
name: vindesine sulfate
def: "An alkaloid sulfate salt that has formula C43H57N5O11S." []
synonym: "Vindesine sulfate" EXACT [KEGG DRUG:]
synonym: "Desacetylvinblastine amide sulfate" RELATED [ChemIDplus:]
synonym: "Eldesine" RELATED [ChemIDplus:]
synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:]
synonym: "Eldisine" RELATED [ChemIDplus:]
synonym: "Vindesine sulfate salt" RELATED [ChemIDplus:]
synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fildesin (TN)" RELATED [KEGG DRUG:]
synonym: "C43H57N5O11S" RELATED FORMULA [ChEBI:]
synonym: "C43H55N5O7.H2O4S" RELATED FORMULA [KEGG DRUG:]
synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COFJBSXICYYSKG-FJFFLIEUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38013

[Term]
id: CHEBI:9984
name: vincaleukoblastine sulfate
def: "An alkaloid sulfate salt that has formula C46H60N4O13S." []
synonym: "Vinblastine sulfate" RELATED [KEGG COMPOUND:]
synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Exal (TN)" RELATED [KEGG DRUG:]
synonym: "Vinblastine 5" RELATED [ChemIDplus:]
synonym: "Vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:]
synonym: "Velban (TN)" RELATED [KEGG DRUG:]
synonym: "VLB monosulfate" RELATED [ChemIDplus:]
synonym: "C46H60N4O13S" RELATED FORMULA [ChEBI:]
synonym: "C46H58N4O9.H2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDQAABAKXDWYSZ-JKDPCDLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38013

[Term]
id: CHEBI:7003
name: morphine sulfate
def: "An alkaloid sulfate salt that has formula C34H38N2O6.H2O4S." []
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H38N2O6.H2O4S" RELATED FORMULA [ChEBI:]
synonym: "C34H40N2O10S" RELATED FORMULA [ChEBI:]
synonym: "2C17H19NO3.H2O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USAHOPJHPJHUNS-IFCNUISUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38013

[Term]
id: CHEBI:50178
name: chloroquine sulfate
def: "An alkaloid sulfate salt that has formula C18H28ClN3O4S." []
synonym: "Chloroquin sulfate" RELATED [ChemIDplus:]
synonym: "Chlorquine sulfate" RELATED [ChemIDplus:]
synonym: "Nivaquine" RELATED BRAND_NAME [DrugBank:]
synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroquine sulphate" RELATED [ChemIDplus:]
synonym: "C18H28ClN3O4S" RELATED FORMULA [ChemIDplus:]
synonym: "C18H26ClN3.H2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJPWHUOVKVKBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38013

[Term]
id: CHEBI:50731
name: morphine sulfate pentahydrate
def: "An alkaloid sulfate salt that has formula C34H50N2O15S." []
synonym: "Avinza" RELATED BRAND_NAME [DrugBank:]
synonym: "Ms Contin" RELATED BRAND_NAME [DrugBank:]
synonym: "Oramorph SR" RELATED BRAND_NAME [DrugBank:]
synonym: "Di(morphine) dihydrogen sulfate pentahydrate" RELATED [ChemIDplus:]
synonym: "Astramorph PF" RELATED BRAND_NAME [DrugBank:]
synonym: "Duramorph PF" RELATED BRAND_NAME [DrugBank:]
synonym: "M-Eslon" RELATED BRAND_NAME [DrugBank:]
synonym: "Morphine Extra-Forte" RELATED BRAND_NAME [DrugBank:]
synonym: "Kadian" RELATED BRAND_NAME [DrugBank:]
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1) pentahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morphine H.P" RELATED BRAND_NAME [DrugBank:]
synonym: "Morphine Forte" RELATED BRAND_NAME [DrugBank:]
synonym: "Statex" RELATED BRAND_NAME [DrugBank:]
synonym: "Morphine sulfate hydrate" RELATED [KEGG DRUG:]
synonym: "DepoDur" RELATED BRAND_NAME [DrugBank:]
synonym: "C34H50N2O15S" RELATED FORMULA [ChEBI:]
synonym: "2C17H19NO3.H2O4S.5H2O" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRVOTVYEFDAHCL-RTSZDRIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38013
is_a: CHEBI:35505

[Term]
id: CHEBI:38015
name: alkylammonium sulfate
synonym: "alkylammonium sulfates" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:9653
name: tranylcypromine sulfate
is_a: CHEBI:38015

[Term]
id: CHEBI:5556
name: guanadrel sulfate
is_a: CHEBI:38015

[Term]
id: CHEBI:6756
name: mephentermine sulfate
is_a: CHEBI:38015

[Term]
id: CHEBI:31279
name: bethanidine sulfate
def: "An alkylammonium sulfate that has formula C20H32N6O4S." []
synonym: "bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Regulin" RELATED [ChemIDplus:]
synonym: "bethanidine sulfate" EXACT [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidinium sulfate" RELATED [ChemIDplus:]
synonym: "N-benzyl-N',N''-dimethylguanidine sulfate" RELATED [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidine sulfate" RELATED [ChemIDplus:]
synonym: "Tenathan" RELATED [KEGG DRUG:]
synonym: "N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)" RELATED [ChemIDplus:]
synonym: "C20H32N6O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTIJUXVIZLYQTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38015

[Term]
id: CHEBI:38016
name: ethanolamine sulfate salt
synonym: "ethanolamine sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:9450
name: terbutaline sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:7955
name: penbutolol sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:6793
name: metaproterenol sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:31670
name: hexoprenaline sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:5708
name: hexocyclium methyl sulfate
is_a: CHEBI:25990
is_a: CHEBI:38016
is_a: CHEBI:46849

[Term]
id: CHEBI:31251
name: bamethan sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:2550
name: albuterol sulfate
is_a: CHEBI:38016

[Term]
id: CHEBI:38017
name: azaheterocycle sulfate salt
synonym: "azaheterocycle sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:8055
name: 5-methylphenazinium methyl sulfate
def: "An azaheterocycle sulfate salt that has formula C14H14N2O4S." []
synonym: "5-Methyl phenazine, methyl sulfate salt" RELATED [ChemIDplus:]
synonym: "N-Methylphenazonium methosulfate" RELATED [ChemIDplus:]
synonym: "N-Methylphenazonium methosulphate" RELATED [ChemIDplus:]
synonym: "Phenazine methosulphate" RELATED [ChemIDplus:]
synonym: "Methylphenazonium methosulfate" RELATED [ChemIDplus:]
synonym: "5-Methylphenazinium methyl sulphate" RELATED [KEGG COMPOUND:]
synonym: "Phenazine methosulfate" RELATED [KEGG COMPOUND:]
synonym: "PMS" RELATED [ChemIDplus:]
synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylphenazonium methosulfate" RELATED [KEGG COMPOUND:]
synonym: "5-Methylphenazine methylsulfate" RELATED [ChemIDplus:]
synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:]
synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXGJTUSBYWCRBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38017
is_a: CHEBI:39201

[Term]
id: CHEBI:2361
name: abacavir sulfate
def: "An azaheterocycle sulfate salt that has formula 2C14H18N6O.H2O4S." []
synonym: "bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Abacavir sulfate" EXACT [KEGG COMPOUND:]
synonym: "2C14H18N6O.H2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMHSRBZIJNQHKT-FFKFEZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38017

[Term]
id: CHEBI:5899
name: indinavir sulfate
is_a: CHEBI:38017

[Term]
id: CHEBI:31378
name: cefpirome sulfate
is_a: CHEBI:38017

[Term]
id: CHEBI:34616
name: cefoselis sulfate
is_a: CHEBI:38017

[Term]
id: CHEBI:31283
name: bevonium methyl sulfate
is_a: CHEBI:37938
is_a: CHEBI:26151
is_a: CHEBI:38017

[Term]
id: CHEBI:31201
name: amezinium methyl sulfate
is_a: CHEBI:37921
is_a: CHEBI:38017

[Term]
id: CHEBI:38018
name: arylammonium sulfate salt
synonym: "arylammonium sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:7516
name: neostigmine methyl sulfate
is_a: CHEBI:38018

[Term]
id: CHEBI:38019
name: peptide sulfate salt
synonym: "peptide sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:3372
name: capreomycin sulfate
is_a: CHEBI:3371
is_a: CHEBI:38019

[Term]
id: CHEBI:34582
name: bleomycin sulfate
is_a: CHEBI:22907
is_a: CHEBI:38019

[Term]
id: CHEBI:59674
name: colistin A sulfate
def: "The sulfuric acid salt of colistin A." []
synonym: "colistin A sulphate" RELATED [ChEBI:]
synonym: "(3S)-3-{[(2S,3R)-2-{[(2S)-4-ammonio-2-{[(6R)-6-methyloctanoyl]amino}butanoyl]amino}-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "polymyxin E1 sulfate" RELATED [ChEBI:]
synonym: "C106H210N32O46S5" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C53H100N16O13.5H2O4S/c2*1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4/h2*28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*(H2,1,2,3,4)/t2*30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;;;;;/m11...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIVWZNNHCTXSOL-JCRURNCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38019

[Term]
id: CHEBI:59675
name: colistin B sulfate
def: "The sulfuric acid salt of colistin B." []
synonym: "polymyxin E2 sulfate" RELATED [ChEBI:]
synonym: "colistin B sulphate" RELATED [ChEBI:]
synonym: "(3S)-3-{[(2S,3R)-2-({(2S)-4-ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C104H206N32O46S5" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARWLUFSLVSQRNF-WQZLNJOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38019

[Term]
id: CHEBI:52250
name: quinine sulfate
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RONWGALEIBILOG-VMJVVOMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:52251
name: quinine sulfate dihydrate
def: "A hydrate that has formula C40H54N4O10S." []
synonym: "bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate" RELATED [ChemIDplus:]
synonym: "Qualaquin" RELATED [ChemIDplus:]
synonym: "6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)" RELATED [ChemIDplus:]
synonym: "C40H54N4O10S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHNFLHYOFXQIOW-LPYZJUEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:52727
name: ethyl nile blue A
def: "The sulfate salt of ethyl nile blue." []
synonym: "bis[9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium] sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H48N6O6S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C22H24N3O.H2O4S/c2*1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;1-5(2,3)4/h2*7-14,23H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCIQONDPJKEQDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:55413
name: 4-methylaminophenol sulfate
def: "The sulfate salt of 4-methylaminophenol." []
synonym: "Bis(4-hydroxy-N-methylanilinium) sulphate" RELATED [ChemIDplus:]
synonym: "p-Methylaminophenol sulphate (2:1)" RELATED [ChemIDplus:]
synonym: "bis[4-(methylamino)phenol] sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metol" RELATED [ChemIDplus:]
synonym: "Paramethylaminophenol sulfate" RELATED [ChemIDplus:]
synonym: "4-(methylamino)phenol sulfate (2:1) (salt)" RELATED [ChEBI:]
synonym: "p-Methylaminophenol sulfate" RELATED [ChemIDplus:]
synonym: "p-Methylaminophenolsulfate" RELATED [ChemIDplus:]
synonym: "4-(Methylamino)phenol sulfate" RELATED [ChemIDplus:]
synonym: "N-Methyl-p-aminophenol sulfate" RELATED [ChemIDplus:]
synonym: "C14H20N2O6S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVNPWFOVUDMGRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51337

[Term]
id: CHEBI:61351
name: organic tetrafluoroborate salt
def: "An organic salt containing tetrafluoroborate as the anionic component." []
synonym: "organic tetrafluoroborate salts" RELATED [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:35095
name: 4-(dimethylamino)benzenediazonium tetrafluoroborate
def: "An organic tetrafluoroborate salt that has formula C8H10BF4N3." []
synonym: "4-dimethylaminobenzenediazonium fluoroborate" RELATED [ChemIDplus:]
synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" RELATED [ChemIDplus:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" RELATED [ChemIDplus:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DDF" RELATED [KEGG COMPOUND:]
synonym: "p-N,N-(Dimethylamino)phenyldiazonium fluoroborate" RELATED [KEGG COMPOUND:]
synonym: "C8H10BF4N3" RELATED FORMULA [ChEBI:]
synonym: "F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLSVPEXDCDPIFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61351

[Term]
id: CHEBI:61350
name: 1-dodecyl-3-methylimidazolium tetrafluoroborate
def: "An organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium." []
synonym: "1-dodecyl-3-methyl-1H-imidazol-3-ium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31BF4N2" RELATED FORMULA [ChEBI:]
synonym: "F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXBLSHGDRZIBJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61351

[Term]
id: CHEBI:38188
name: pyridinium salt
synonym: "pyridinium salts" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:24868

[Term]
id: CHEBI:11222
name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium
def: "A pyridinium salt that has formula C11H13N4." []
synonym: "Heteropyrithiamine" RELATED [ChEBI:]
synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2ccccc2)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPQICHFDXHERAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:38338

[Term]
id: CHEBI:41385
name: 2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-\{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino\}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium
is_a: CHEBI:38314
is_a: CHEBI:37143
is_a: CHEBI:29347
is_a: CHEBI:38188

[Term]
id: CHEBI:39662
name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
is_a: CHEBI:38338
is_a: CHEBI:38188

[Term]
id: CHEBI:45395
name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-2-methylpyridinium
is_a: CHEBI:46731
is_a: CHEBI:38338
is_a: CHEBI:38188

[Term]
id: CHEBI:43368
name: N(2)-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide
is_a: CHEBI:48591
is_a: CHEBI:38188
is_a: CHEBI:24373
is_a: CHEBI:22475
is_a: CHEBI:35358

[Term]
id: CHEBI:50240
name: pralidoxime mesylate
def: "A pyridinium salt that has formula C8H12N2SO4." []
synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12N2SO4" RELATED FORMULA [ChEBI:]
synonym: "C7H9N2O.CH3SO3" RELATED FORMULA [KEGG DRUG:]
synonym: "CS([O-])(=O)=O.C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWZYJJGFUIAWNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:38037

[Term]
id: CHEBI:32915
name: cetylpyridinium chloride
def: "A pyridinium salt that has formula C21H38ClN." []
synonym: "hexadecylpyridinium chloride" RELATED [ChemIDplus:]
synonym: "1-cetylpyridinium chloride" RELATED [ChemIDplus:]
synonym: "1-hexadecylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexadecylpyridinium chloride" RELATED [ChemIDplus:]
synonym: "cetylpyridinium chloride anhydrous" RELATED [ChemIDplus:]
synonym: "N-cetylpyridinium chloride" RELATED [ChemIDplus:]
synonym: "1-palmitylpyridinium chloride" RELATED [ChemIDplus:]
synonym: "C21H38ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMKDRGPMQRFJGP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38188

[Term]
id: CHEBI:3566
name: cetylpyridinium chloride monohydrate
def: "A hydrate that has formula C21H40ClNO." []
synonym: "1-hexadecylpyridinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hexadecylpyridinium chloride monohydrate" RELATED [ChemIDplus:]
synonym: "cetylpyridinium chloride monohydrate" EXACT [ChemIDplus:]
synonym: "C21H40ClNO" RELATED FORMULA [ChEBI:]
synonym: "C21H38N.H2O.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[H]O[H].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFCRBQADEGXVDL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:35479
name: alkali metal salt
synonym: "alkali metal salts" RELATED [ChEBI:]
is_a: CHEBI:33296
is_a: CHEBI:24866

[Term]
id: CHEBI:35478
name: lithium salt
synonym: "lithium salts" RELATED [ChEBI:]
synonym: "Lithiumsalze" RELATED [ChEBI:]
synonym: "Lithiumsalz" RELATED [ChEBI:]
is_a: CHEBI:33298
is_a: CHEBI:35479

[Term]
id: CHEBI:6504
name: lithium carbonate
def: "A carbonate salt that has formula CO3.2Li." []
synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus:]
synonym: "Li2CO3" RELATED [IUPAC:]
synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:]
synonym: "dilithium carbonate" RELATED [NIST Chemistry WebBook:]
synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CLi2O3" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[O-]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGZVUEUWXADBQD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35478
is_a: CHEBI:46721

[Term]
id: CHEBI:30142
name: lithium tetrahydroaluminate
def: "A lithium salt that has formula AlH4Li." []
synonym: "Li[AlH4]" RELATED [ChEBI:]
synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:]
synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium tetrahydroaluminate(1-)" RELATED [NIST Chemistry WebBook:]
synonym: "lithium aluminohydride" RELATED [NIST Chemistry WebBook:]
synonym: "lithium aluminum hydride" RELATED [ChemIDplus:]
synonym: "AlH4Li" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.Li.4H/q-1;+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCZDCIYGECBNKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35478

[Term]
id: CHEBI:30525
name: lithium nitride
def: "A nitride that has formula Li3N." []
synonym: "lithium nitride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NLi3]" RELATED [MolBase:]
synonym: "trilithium nitride" RELATED [ChemIDplus:]
synonym: "Li3N" RELATED [IUPAC:]
synonym: "Li3N" RELATED FORMULA [ChEBI:]
synonym: "[Li]N([Li])[Li]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Li.N" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBFBDSKYCUNPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35478
is_a: CHEBI:50882

[Term]
id: CHEBI:51753
name: Alexa Fluor 480
def: "A fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." []
synonym: "trilithium 2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H11Li3N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGTRJJRCUQAQLU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835
is_a: CHEBI:35478

[Term]
id: CHEBI:52661
name: Alexa Fluor 488
def: "A fluorescent dye of absorption wavelength 495 nm and emission wavelength 519 nm, derived from a 3,6-diaminoxanthenium-4,5-disulfate." []
is_a: CHEBI:38835
is_a: CHEBI:35478
is_a: CHEBI:33554

[Term]
id: CHEBI:52662
name: Alexa Fluor 488 para-isomer
def: "The 6-isomer of Alexa Fluor 488." []
synonym: "dilithium 4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYQZGOKWZWMNPJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52661

[Term]
id: CHEBI:52663
name: Alexa Fluor 488 meta-isomer
def: "The 5-isomer of Alexa-Fluor 488." []
synonym: "dilithium 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLDZEZAAVSPZBP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52661

[Term]
id: CHEBI:36364
name: alkaline earth salt
synonym: "alkaline earth salts" RELATED [ChEBI:]
is_a: CHEBI:33299
is_a: CHEBI:24866

[Term]
id: CHEBI:33975
name: magnesium salt
synonym: "magnesium salts" RELATED [ChEBI:]
is_a: CHEBI:25108
is_a: CHEBI:36364

[Term]
id: CHEBI:32599
name: magnesium sulfate
def: "A magnesium salt having sulfate as the counterion." []
synonym: "MgSO4" RELATED [IUPAC:]
synonym: "Magnesiumsulfat" RELATED [ChEBI:]
synonym: "Magnesium sulfate (1:1)" RELATED [ChemIDplus:]
synonym: "magnesium sulphate" RELATED [NIST Chemistry WebBook:]
synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus:]
synonym: "magnesium(II) sulfate" RELATED [NIST Chemistry WebBook:]
synonym: "MgO4S" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSNNHWWHGAXBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:51336

[Term]
id: CHEBI:31795
name: magnesium sulfate heptahydrate
def: "A magnesium salt that has formula H14MgO11S." []
synonym: "magnesium sulphate heptahydrate" RELATED [ChEBI:]
synonym: "MgSO4.7H2O" RELATED [IUPAC:]
synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:]
synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesium sulfate (1:1) heptahydrate" RELATED [ChemIDplus:]
synonym: "H14MgO11S" RELATED FORMULA [ChEBI:]
synonym: "SO4.7H2O.Mg" RELATED FORMULA [KEGG DRUG:]
synonym: "[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRUGWIBCXHJTDG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:35505

[Term]
id: CHEBI:9254
name: magnesium distearate
def: "A magnesium salt that has formula C36H70MgO4." []
synonym: "magnesium octadecanoate" RELATED [ChemIDplus:]
synonym: "Magnesium stearate" RELATED [KEGG COMPOUND:]
synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium distearate" EXACT [ChemIDplus:]
synonym: "C36H70MgO4" RELATED FORMULA [ChEBI:]
synonym: "2C18H35O2.Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQKMJHAJHXVSDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975

[Term]
id: CHEBI:31793
name: magnesium carbonate
def: "A carbonate salt that has formula CO3.Mg." []
synonym: "Magnesiumkarbonat" RELATED [ChEBI:]
synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:]
synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MgCO3" RELATED [IUPAC:]
synonym: "Magnesium carbonate anhydrous" RELATED [KEGG COMPOUND:]
synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CMgO3" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].[O-]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLNQQNXFFQJAID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:46721

[Term]
id: CHEBI:50309
name: esomeprazole magnesium
def: "A magnesium salt that has formula (C17H18N3O3S)2.Mg." []
synonym: "Lucen" RELATED BRAND_NAME [DrugBank:]
synonym: "Esopral" RELATED BRAND_NAME [DrugBank:]
synonym: "Axagon" RELATED BRAND_NAME [DrugBank:]
synonym: "bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C17H18N3O3S)2.Mg" RELATED FORMULA [ChEBI:]
synonym: "C34H36MgN6O6S2" RELATED FORMULA [ChemIDplus:]
synonym: "[Mg++].COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWORUUGOSLYAGD-WLHYKHABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975

[Term]
id: CHEBI:52751
name: magnesium orange G
def: "A magnesium salt of a bis-sulfonated phenylazonaphthalene." []
synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate octahydrate" RELATED [IUPAC:]
synonym: "C16H10MgN2O7S2.8H2O" RELATED FORMULA [ChEBI:]
synonym: "C16H26MgN2O15S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N2O7S2.Mg.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;8*1H2/q;+2;;;;;;;;/p-2/b18-17+;;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKXPDWQVFOKKOH-CKZXYJRESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:37533

[Term]
id: CHEBI:62964
name: magnesium acetate
def: "The magnesium salt of acetic acid." []
synonym: "Acetic acid, magnesium salt (2:1)" RELATED [ChemIDplus:]
synonym: "Mg Acetate" RELATED [ChemIDplus:]
synonym: "magnesium diacetate" RELATED [SUBMITTER:]
synonym: "Magnesium di(acetate)" RELATED [ChemIDplus:]
synonym: "acetic acid magnesium salt" RELATED [SUBMITTER:]
synonym: "Mg(II) acetate" RELATED [ChEBI:]
synonym: "C4H6MgO4" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEGPKNKPLBYCNK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975

[Term]
id: CHEBI:63006
name: magnesium formate dihydrate
def: "The magnesium salt of formic acid, which exists in the solid state as a dihydrate." []
synonym: "magnesium diformate dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "formic acid magnesium salt" RELATED [SUBMITTER:]
synonym: "C2H6MgO6" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Mg++].[O-]C=O.[O-]C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CH2O2.Mg.2H2O/c2*2-1-3;;;/h2*1H,(H,2,3);;2*1H2/q;;+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGEHGXYXBKVHLW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33975
is_a: CHEBI:35505

[Term]
id: CHEBI:35156
name: calcium salt
synonym: "calcium salts" RELATED [ChEBI:]
synonym: "Kalziumsalze" RELATED [ChEBI:]
synonym: "Kalziumsalz" RELATED [ChEBI:]
is_a: CHEBI:22985
is_a: CHEBI:36364

[Term]
id: CHEBI:3311
name: calcium carbonate
def: "A carbonate salt that has formula CO3.Ca." []
synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calciumcarbonat" RELATED [ChEBI:]
synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus:]
synonym: "Kalziumkarbonat" RELATED [ChEBI:]
synonym: "kohlensaurer Kalk" RELATED [ChEBI:]
synonym: "carbonate de calcium" RELATED [ChEBI:]
synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus:]
synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonato de calcio" RELATED [ChEBI:]
synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:]
synonym: "CaCO3" RELATED [IUPAC:]
synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[O-]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTYYLEPIZMXCLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156
is_a: CHEBI:46721

[Term]
id: CHEBI:46719
name: calcite
synonym: "Kalzit" RELATED [ChEBI:]
synonym: "Calcit" RELATED [ChEBI:]
synonym: "calcite" EXACT [ChEBI:]
synonym: "calcita" RELATED [ChEBI:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:3311
is_a: CHEBI:46720

[Term]
id: CHEBI:52239
name: aragonite
synonym: "Aragonit" RELATED [ChEBI:]
synonym: "aragonite" EXACT [ChEBI:]
synonym: "aragonita" RELATED [ChEBI:]
synonym: "aragonito" RELATED [ChEBI:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:3311
is_a: CHEBI:46720

[Term]
id: CHEBI:52241
name: vaterite
synonym: "Vaterit" RELATED [ChEBI:]
synonym: "vaterite" EXACT [ChEBI:]
synonym: "mu-calcium carbonate" RELATED [ChEBI:]
synonym: "mu-CaCO3" RELATED [ChEBI:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:3311
is_a: CHEBI:46720

[Term]
id: CHEBI:31338
name: calcium dibromide
def: "A calcium salt that has formula Br2Ca." []
synonym: "Calcium bromide" RELATED [KEGG COMPOUND:]
synonym: "CaBr2" RELATED [IUPAC:]
synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kalziumbromid" RELATED [ChEBI:]
synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ca++].[Br-].[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGEFECGEFUFIQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:35433
name: calcium bis(dihydrogenphosphate)
alt_id: CHEBI:34855
alt_id: CHEBI:32597
def: "A calcium salt that has formula CaH4O8P2." []
synonym: "Calcium biphosphate" RELATED [KEGG COMPOUND:]
synonym: "Monocalcium phosphate" RELATED [KEGG COMPOUND:]
synonym: "Monobasic calcium phosphate" RELATED [KEGG COMPOUND:]
synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:]
synonym: "monocalcium phosphate, monobasic" RELATED [ChemIDplus:]
synonym: "Ca(H2PO4)2" RELATED [IUPAC:]
synonym: "calcium superphosphate" RELATED [ChemIDplus:]
synonym: "primary calcium phosphate" RELATED [ChemIDplus:]
synonym: "acid calcium phosphate" RELATED [ChemIDplus:]
synonym: "monocalcium orthophosphate" RELATED [ChemIDplus:]
synonym: "calcium dihydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "calcium bis(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYRMJZQKEFZXMX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:32598
name: calcium diphosphate
def: "A calcium salt that has formula Ca2O7P2." []
synonym: "Ca2P2O7" RELATED [IUPAC:]
synonym: "calcium diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium pyrophosphate" RELATED [ChEBI:]
synonym: "diphosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:]
synonym: "Ca2O7P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUNWLZAGQLJVLR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:32596
name: calcium hydrogenphosphate
def: "A calcium salt that has formula CaHO4P." []
synonym: "monocalcium acid phosphate" RELATED [ChemIDplus:]
synonym: "CaHPO4" RELATED [IUPAC:]
synonym: "calcium hydrogen phosphate" RELATED [ChemIDplus:]
synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dibasic calcium phosphate" RELATED [ChemIDplus:]
synonym: "secondary calcium phosphate" RELATED [ChemIDplus:]
synonym: "calcium phosphate dibasic anhydrous" RELATED [ChemIDplus:]
synonym: "phosphoric acid, calcium salt (1:1)" RELATED [ChemIDplus:]
synonym: "CaHO4P" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUFJGUQYACFECW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:4496
name: calcium hydrogenphosphate dihydrate
def: "A calcium salt that has formula HO4P.2H2O.Ca." []
synonym: "CaHPO4.2H2O" RELATED [IUPAC:]
synonym: "Dibasic calcium phosphate" RELATED [KEGG COMPOUND:]
synonym: "calcium monohydrogen phosphate dihydrate" RELATED [ChemIDplus:]
synonym: "Dibasic calcium phosphate dihydrate" RELATED [KEGG COMPOUND:]
synonym: "phosphoric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:]
synonym: "calcium hydrogenphosphate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4P.2H2O.Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CaH5O6P" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAAHAAMILDNBPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156
is_a: CHEBI:35505

[Term]
id: CHEBI:31346
name: calcium sulfate
def: "A calcium salt that has formula CaO4S." []
synonym: "anhydrous gypsum" RELATED [NIST Chemistry WebBook:]
synonym: "calcium sulphate" RELATED [ChEBI:]
synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:]
synonym: "CaSO4" RELATED [IUPAC:]
synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:]
synonym: "Kalziumsulfat" RELATED [ChEBI:]
synonym: "CaO4S" RELATED FORMULA [ChEBI:]
synonym: "O4S.Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ca++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSGAYBCDTDRGGQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:32583
name: calcium sulfate dihydrate
def: "A calcium salt that has formula CaH4O6S." []
synonym: "calcium sulfate dihydrate" EXACT [IUPAC:]
synonym: "calcium(II) sulfate, dihydrate (1:1:2)" RELATED [ChemIDplus:]
synonym: "sulfuric acid, calcium(2+) salt, dihydrate" RELATED [ChemIDplus:]
synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:]
synonym: "CaSO4.2H2O" RELATED [IUPAC:]
synonym: "CaH4O6S" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PASHVRUKOFIRIK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156
is_a: CHEBI:35505

[Term]
id: CHEBI:48838
name: gypsum
synonym: "aljez" RELATED [ChEBI:]
synonym: "gypsum" EXACT [ChemIDplus:]
synonym: "gypsite" RELATED [ChemIDplus:]
synonym: "yeso" RELATED [ChEBI:]
synonym: "gypse" RELATED [ChEBI:]
synonym: "Gips" RELATED [ChemIDplus:]
synonym: "CaH4O6S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32583

[Term]
id: CHEBI:48839
name: selenite gypsum
is_a: CHEBI:48838

[Term]
id: CHEBI:32584
name: calcium sulfate hemihydrate
def: "A calcium salt that has formula Ca2H2S2O9." []
synonym: "Gipshalbhydrat" RELATED [ChEBI:]
synonym: "gypsum hemihydrate" RELATED [ChemIDplus:]
synonym: "calcium sulphate hemihydrate" RELATED [ChEBI:]
synonym: "2CaSO4.H2O" RELATED [IUPAC:]
synonym: "plaster of Paris" RELATED [ChemIDplus:]
synonym: "calcium sulfate--water (2/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ca2H2S2O9" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOMBKNNSYQHRCA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156
is_a: CHEBI:35505

[Term]
id: CHEBI:9679
name: tricalcium bis(phosphate)
def: "A calcium salt that has formula Ca3O8P2." []
synonym: "tricalcium bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tricalcium phosphate" RELATED [KEGG COMPOUND:]
synonym: "Calcigenol Simple" RELATED [ChemIDplus:]
synonym: "calcium phosphate" RELATED [ChemIDplus:]
synonym: "tribasic calcium phosphate" RELATED [ChemIDplus:]
synonym: "Calcium phosphate tribasic" RELATED [KEGG COMPOUND:]
synonym: "tricalcium orthophosphate" RELATED [ChemIDplus:]
synonym: "tricalcium diphosphate" RELATED [ChemIDplus:]
synonym: "Ca3(PO4)2" RELATED [IUPAC:]
synonym: "tertiary calcium phosphate" RELATED [ChemIDplus:]
synonym: "Synthos" RELATED [KEGG COMPOUND:]
synonym: "calcium orthophosphate" RELATED [ChemIDplus:]
synonym: "Ca3O8P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=QORWJWZARLRLPR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:35437
name: calcium difluoride
def: "A calcium salt that has formula CaF2." []
synonym: "CaF2" RELATED [IUPAC:]
synonym: "fluorite" RELATED [NIST Chemistry WebBook:]
synonym: "Kalziumfluorid" RELATED [ChEBI:]
synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium fluoride" RELATED [ChemIDplus:]
synonym: "Kalziumdifluorid" RELATED [ChEBI:]
synonym: "CaF2" RELATED FORMULA [ChEBI:]
synonym: "[F-].[F-].[Ca++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUKWITHWXAAZEY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:3310
name: calcium acetate
def: "The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces." []
synonym: "brown acetate of lime" RELATED [ChemIDplus:]
synonym: "calcium diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium ethanoate" RELATED [ChEBI:]
synonym: "Ca(OAc)2" RELATED [ChEBI:]
synonym: "acetate of lime" RELATED [ChemIDplus:]
synonym: "lime pyrolignite" RELATED [ChemIDplus:]
synonym: "lime acetate" RELATED [ChemIDplus:]
synonym: "gray acetate of lime" RELATED [ChemIDplus:]
synonym: "calcium(II) acetate" RELATED [ChEBI:]
synonym: "C4H6CaO4" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:59199
name: calcium acetate monohydrate
def: "The monohydrate of calcium acetate." []
synonym: "calcium acetate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium diacetate monohydrate" RELATED [ChEBI:]
synonym: "calcium acetate" RELATED [KEGG DRUG:]
synonym: "calcium acetate hydrate (1:2:1)" RELATED [IUPAC:]
synonym: "Ca(OAc)2.H2O" RELATED [ChEBI:]
synonym: "C4H8CaO5" RELATED FORMULA [ChEBI:]
synonym: "O.[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQKKWWCELHKGKB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:3314
name: calcium glucoheptonate
def: "The calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia." []
synonym: "calcium glucoheptonate (1:2)" RELATED [ChemIDplus:]
synonym: "glucoheptonato calcico" RELATED INN [ChemIDplus:]
synonym: "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]" RELATED [ChEBI:]
synonym: "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]" RELATED [IUPAC:]
synonym: "calcii glucoheptonas" RELATED INN [ChemIDplus:]
synonym: "calcium (2xi)-D-gluco-heptonate" RELATED [ChEBI:]
synonym: "calcium glucoheptonate" RELATED INN [KEGG DRUG:]
synonym: "calcium bis[(2xi)-D-glycero-D-ido-heptonate]" RELATED [ChEBI:]
synonym: "calcium (2xi)-D-gluco-heptonate (1:2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucoheptonate de calcium" RELATED INN [ChemIDplus:]
synonym: "calcium gluceptate" RELATED [KEGG DRUG:]
synonym: "C14H26CaO16" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:5010
name: fenoprofen calcium (anhydrous)
def: "The anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis." []
synonym: "calcium 2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "fenoprofen calcium anhydrous" RELATED [ChemIDplus:]
synonym: "calcium alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "calcium bis[2-(3-phenoxyphenyl)propanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium 2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:]
synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "Fenprofen calcium" RELATED [KEGG COMPOUND:]
synonym: "anhydrous fenoprofen calcium" RELATED [ChEBI:]
synonym: "C30H26CaO6" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHUXSAWXWSTUOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:5005
name: fenoprofen calcium
def: "The dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding." []
synonym: "fenoprofen calcium dihydrate" RELATED [ChemIDplus:]
synonym: "fenoprofen calcium salt dihydrate" RELATED [ChemIDplus:]
synonym: "calcium 2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:]
synonym: "fenoprofen calcium 2H2O" RELATED [ChEBI:]
synonym: "calcium alpha-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:]
synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:]
synonym: "calcium (+-)--phenoxyhydratropate dihydrate" RELATED [ChemIDplus:]
synonym: "fenoprofen calcium" RELATED INN [ChEBI:]
synonym: "(+-)-alpha-methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate" RELATED [ChemIDplus:]
synonym: "fenoprofen calcium hydrate" RELATED [DrugBank:]
synonym: "calcium 2-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:]
synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate dihydrate" RELATED [ChEBI:]
synonym: "C30H30CaO8" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZPBLUATTGKZBH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31336
name: calcium glycerophosphate
def: "An organic calcium salt having glycerol 2-phosphate(2-) as the counterion." []
synonym: "Calcium beta-glycerophosphate" RELATED [KEGG COMPOUND:]
synonym: "beta-glycerophosphoric acid calcium salt" RELATED [ChEBI:]
synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt" RELATED [ChemIDplus:]
synonym: "Calcium Glycerophosphate" EXACT [KEGG COMPOUND:]
synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium beta-glycerophosphate" RELATED [ChEBI:]
synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt" RELATED [ChemIDplus:]
synonym: "C3H7CaO6P" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].OCC(CO)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHHRFSOMMCWGSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35156

[Term]
id: CHEBI:36384
name: strontium salt
synonym: "Strontiumsalze" RELATED [ChEBI:]
synonym: "Strontiumsalz" RELATED [ChEBI:]
synonym: "strontium salts" RELATED [ChEBI:]
is_a: CHEBI:36364
is_a: CHEBI:37131

[Term]
id: CHEBI:24839
name: inorganic salt
synonym: "anorganisches Salz" RELATED [ChEBI:]
synonym: "inorganic salts" RELATED [ChEBI:]
is_a: CHEBI:24835
is_a: CHEBI:24866

[Term]
id: CHEBI:51529
name: halometallate salt
def: "A salt where the anion is a halometallate anion." []
synonym: "halometallate salts" RELATED [ChEBI:]
is_a: CHEBI:24866

[Term]
id: CHEBI:51530
name: perhalometallate salt
def: "A salt where the anion is a perhalometallate anion." []
synonym: "perhalometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51529

[Term]
id: CHEBI:51531
name: perfluorometallate salt
def: "A salt where the anion is a perfluorometallate anion." []
synonym: "perfluorometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51530
is_a: CHEBI:51532

[Term]
id: CHEBI:51534
name: perchlorometallate salt
def: "A salt where the anion is a perchlorometallate anion." []
synonym: "perchlorometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51533
is_a: CHEBI:51530

[Term]
id: CHEBI:51563
name: caesium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4Cs." []
synonym: "caesium tetrachloroaurate(III)" RELATED [IUPAC:]
synonym: "cesium tetrachloroaurate(III)" RELATED [ChemIDplus:]
synonym: "caesium tetrachloroaurate(1-)" RELATED [IUPAC:]
synonym: "Cs[AuCl4]" RELATED [IUPAC:]
synonym: "caesium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium tetrachloroaurate" RELATED [ChemIDplus:]
synonym: "caesium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuCl4Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZYTXYUDKPBRLK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51534

[Term]
id: CHEBI:51564
name: potassium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4K." []
synonym: "potassium tetrachloroaurate(1-)" RELATED [IUPAC:]
synonym: "potassium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloroaurate(III)" RELATED [ChemIDplus:]
synonym: "K[AuCl4]" RELATED [IUPAC:]
synonym: "AuCl4K" RELATED FORMULA [ChEBI:]
synonym: "[K+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMONCQYBAMKVQQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51534

[Term]
id: CHEBI:51565
name: sodium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4Na." []
synonym: "sodium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold sodium chloride" RELATED [ChemIDplus:]
synonym: "sodium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrachloroaurate(1-)" RELATED [ChemIDplus:]
synonym: "tetrachloroaurate(1-) sodium" RELATED [ChemIDplus:]
synonym: "gold chloride sodium" RELATED [ChemIDplus:]
synonym: "sodium tetrachloroaurate(III)" RELATED [ChemIDplus:]
synonym: "sodium chloroaurate" RELATED [ChemIDplus:]
synonym: "sodium gold chloride" RELATED [ChemIDplus:]
synonym: "tetrachloroauric(3+) acid, sodium salt" RELATED [ChemIDplus:]
synonym: "hydrochloroauric acid, sodium salt" RELATED [ChemIDplus:]
synonym: "Na[AuCl4]" RELATED [IUPAC:]
synonym: "natrium tetrachloroauratum" RELATED [ChemIDplus:]
synonym: "sodium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium gold(III) chloride" RELATED [ChemIDplus:]
synonym: "AuCl4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXPWAPCEBHEFOV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51534

[Term]
id: CHEBI:51566
name: rubidium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4Rb." []
synonym: "rubidium tetrachloroaurate(III)" RELATED [ChemIDplus:]
synonym: "rubidium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium tetrachloroaurate(1-)" RELATED [IUPAC:]
synonym: "rubidium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb[AuCl4]" RELATED [IUPAC:]
synonym: "rubidium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuCl4Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEVLWAWMCRMDAH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51534

[Term]
id: CHEBI:51538
name: perbromometallate salt
def: "A salt where the anion is a perbromometallate anion." []
synonym: "perbromometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51537
is_a: CHEBI:51530

[Term]
id: CHEBI:51556
name: dicaesium tetrabromochromate
def: "A perbromometallate salt that has formula Br4CrCs2." []
synonym: "Cs2[CrBr4]" RELATED [IUPAC:]
synonym: "dicaesium tetrabromidochromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrabromochromate(II)" RELATED [IUPAC:]
synonym: "caesium tetrabromochromate(2-)" RELATED [IUPAC:]
synonym: "Br4CrCs2" RELATED FORMULA [ChEBI:]
synonym: "[Cs+].[Cs+].Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPPITXVBQRLMBZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51538

[Term]
id: CHEBI:51557
name: potassium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4K." []
synonym: "potassium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrabromoaurate(III)" RELATED [ChemIDplus:]
synonym: "potassium tetrabromoaurate(1-)" RELATED [IUPAC:]
synonym: "potassium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K[AuBr4]" RELATED [IUPAC:]
synonym: "AuBr4K" RELATED FORMULA [ChEBI:]
synonym: "[K+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVZKACIZKAONNB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51538

[Term]
id: CHEBI:51558
name: sodium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Na." []
synonym: "sodium tetrabromoaurate(1-)" RELATED [IUPAC:]
synonym: "sodium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na[AuBr4]" RELATED [IUPAC:]
synonym: "sodium gold bromide" RELATED [ChemIDplus:]
synonym: "sodium tetrabromoaurate(III)" RELATED [IUPAC:]
synonym: "AuBr4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMPPMRNISYJZFW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51538

[Term]
id: CHEBI:51559
name: caesium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Cs." []
synonym: "cesium tetrabromoaurate(III)" RELATED [ChemIDplus:]
synonym: "caesium tetrabromidoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrabromoaurate(III)" RELATED [IUPAC:]
synonym: "caesium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium tetrabromoaurate" RELATED [ChemIDplus:]
synonym: "caesium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cs[AuBr4]" RELATED [IUPAC:]
synonym: "caesium tetrabromoaurate(1-)" RELATED [IUPAC:]
synonym: "AuBr4Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSIMYPAZTSWWOY-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51538

[Term]
id: CHEBI:51561
name: rubidium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Rb." []
synonym: "rubidium tetrabromoaurate(III)" RELATED [IUPAC:]
synonym: "rubidium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb[AuBr4]" RELATED [IUPAC:]
synonym: "AuBr4Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVCFEWRDPGNGSB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51538

[Term]
id: CHEBI:51536
name: periodometallate salt
def: "A salt where the anion is a periodometallate anion." []
synonym: "periodometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51535
is_a: CHEBI:51530

[Term]
id: CHEBI:51567
name: potassium triiodomercurate
def: "A periodometallate salt that has formula HgI3K." []
synonym: "potassium triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium triiodidomercurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium triiodomercurate(II)" RELATED [IUPAC:]
synonym: "potassium triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium triiodomercurate(1-)" RELATED [IUPAC:]
synonym: "K[HgI3]" RELATED [IUPAC:]
synonym: "HgI3K" RELATED FORMULA [ChEBI:]
synonym: "[K+].I[Hg-](I)I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFWHGZWRMXRJRV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51536

[Term]
id: CHEBI:51568
name: dipotassium tetraiodomercurate
def: "A periodometallate salt that has formula HgI4K2." []
synonym: "mercury potassium iodide" RELATED [ChemIDplus:]
synonym: "potassium iodomercurate" RELATED [ChemIDplus:]
synonym: "potassium tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K2[HgI4]" RELATED [IUPAC:]
synonym: "dipotassium tetraiodomercurate(2-)" RELATED [ChemIDplus:]
synonym: "mercuric potassium iodide" RELATED [ChemIDplus:]
synonym: "potassium tetraiodomercurate" RELATED [ChemIDplus:]
synonym: "potassium tetraiodomercurate(II)" RELATED [IUPAC:]
synonym: "Kaliumtetraiodomercurat(II)" RELATED [ChEBI:]
synonym: "reactivo de Nessler" RELATED [ChEBI:]
synonym: "potassium tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nessler's reagent" RELATED [ChEBI:]
synonym: "mercury(II) potassium iodide" RELATED [ChemIDplus:]
synonym: "potassium mercuric iodide" RELATED [ChemIDplus:]
synonym: "potassium tetraiodidomercurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Channing's solution" RELATED [ChemIDplus:]
synonym: "Nesslers Reagenz" RELATED [ChEBI:]
synonym: "HgI4K2" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].I[Hg--](I)(I)I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPCMAZHMYZRPID-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51536

[Term]
id: CHEBI:51532
name: fluorometallate salt
def: "A salt where the anion is an fluorometallate anion." []
synonym: "fluoridometallate salt" RELATED [ChEBI:]
synonym: "fluorometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51529

[Term]
id: CHEBI:51533
name: chlorometallate salt
def: "A salt where the anion is a chlorometallate anion." []
synonym: "chlorometallate salts" RELATED [ChEBI:]
synonym: "chloridometallate salt" RELATED [ChEBI:]
is_a: CHEBI:51529

[Term]
id: CHEBI:51535
name: iodometallate salt
def: "A salt where the anion is an iodometallate anion." []
synonym: "iodidometallate salt" RELATED [ChEBI:]
synonym: "iodometallate salts" RELATED [ChEBI:]
is_a: CHEBI:51529

[Term]
id: CHEBI:51537
name: bromometallate salt
def: "A salt where the anion is an bromometallate anion." []
synonym: "bromometallate salts" RELATED [ChEBI:]
synonym: "bromidometallate salt" RELATED [ChEBI:]
is_a: CHEBI:51529

[Term]
id: CHEBI:33273
name: polyatomic anion
def: "An anion consisting of more than one atom." []
synonym: "polyatomic anions" RELATED [ChEBI:]
is_a: CHEBI:22563
is_a: CHEBI:36358

[Term]
id: CHEBI:35406
name: oxoanion
alt_id: CHEBI:33274
alt_id: CHEBI:33436
def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." []
synonym: "oxoacid anions" RELATED [ChEBI:]
synonym: "oxoanions" RELATED [ChEBI:]
synonym: "oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33273
is_a: CHEBI:25741

[Term]
id: CHEBI:29067
name: carboxylic acid anion
alt_id: CHEBI:23026
alt_id: CHEBI:13945
alt_id: CHEBI:13626
alt_id: CHEBI:58657
def: "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated." []
synonym: "a carboxylate" RELATED [UniProt:]
synonym: "carboxylic acid anions" RELATED [ChEBI:]
synonym: "carboxylic anions" RELATED [ChEBI:]
synonym: "CO2R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:35406
relationship: is_conjugate_base_of CHEBI:33575

[Term]
id: CHEBI:33721
name: carbohydrate acid anion
synonym: "carbohydrate acid anions" RELATED [ChEBI:]
synonym: "carbohydrate acid anion" EXACT [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:63299

[Term]
id: CHEBI:22289
name: aldaric acid anion
synonym: "aldarate" RELATED [ChEBI:]
synonym: "aldaric acid anions" RELATED [ChEBI:]
synonym: "aldarates" RELATED [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:35693

[Term]
id: CHEBI:24576
name: hexaric acid anion
synonym: "hexarates" RELATED [ChEBI:]
synonym: "hexaric acid anions" RELATED [ChEBI:]
synonym: "hexarate" RELATED [ChEBI:]
is_a: CHEBI:22289

[Term]
id: CHEBI:48870
name: idaric acid anion
alt_id: CHEBI:24764
alt_id: CHEBI:33877
synonym: "idaric acid anions" RELATED [ChEBI:]
synonym: "idarates" RELATED [ChEBI:]
synonym: "idarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35384
name: idarate(1-)
synonym: "hydrogen idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48870
relationship: is_conjugate_base_of CHEBI:24765
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:35385

[Term]
id: CHEBI:35386
name: D-idarate(1-)
synonym: "hydrogen D-idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35384
relationship: is_conjugate_base_of CHEBI:21041
relationship: is_conjugate_acid_of CHEBI:21040

[Term]
id: CHEBI:35387
name: L-idarate(1-)
synonym: "hydrogen L-idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35384
relationship: is_conjugate_base_of CHEBI:21333
relationship: is_conjugate_acid_of CHEBI:21332

[Term]
id: CHEBI:35385
name: idarate(2-)
synonym: "idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48870
relationship: is_conjugate_base_of CHEBI:35384

[Term]
id: CHEBI:21040
name: D-idarate(2-)
def: "An idarate(2-) that has formula C6H8O8." []
synonym: "D-idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-MMPJQOAZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35385
relationship: is_conjugate_base_of CHEBI:35386

[Term]
id: CHEBI:21332
name: L-idarate(2-)
def: "An idarate(2-) that has formula C6H8O8." []
synonym: "L-idarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-ORZLYADOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35385
relationship: is_conjugate_base_of CHEBI:35387

[Term]
id: CHEBI:48917
name: mannaric acid anion
alt_id: CHEBI:33878
alt_id: CHEBI:25160
synonym: "mannaric acid anions" RELATED [ChEBI:]
synonym: "mannarates" RELATED [ChEBI:]
synonym: "mannarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35388
name: mannarate(1-)
synonym: "hydrogen mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48917
relationship: is_conjugate_base_of CHEBI:25161
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:37539

[Term]
id: CHEBI:21048
name: D-mannarate(1-)
synonym: "hydrogen D-mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21049
is_a: CHEBI:35388
relationship: is_conjugate_acid_of CHEBI:37535

[Term]
id: CHEBI:21358
name: L-mannarate(1-)
synonym: "hydrogen L-mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21359
is_a: CHEBI:35388
relationship: is_conjugate_acid_of CHEBI:37536

[Term]
id: CHEBI:37539
name: mannarate(2-)
synonym: "mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48917
relationship: is_conjugate_base_of CHEBI:35388

[Term]
id: CHEBI:37535
name: D-mannarate(2-)
def: "A mannarate(2-) that has formula C6H8O8." []
synonym: "D-mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LDHWTSMMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37539
relationship: is_conjugate_base_of CHEBI:21048

[Term]
id: CHEBI:37536
name: L-mannarate(2-)
def: "A mannarate(2-) that has formula C6H8O8." []
synonym: "L-mannarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37539
relationship: is_conjugate_base_of CHEBI:21358

[Term]
id: CHEBI:48916
name: altraric acid anion
alt_id: CHEBI:33879
alt_id: CHEBI:26846
synonym: "altrarate" RELATED [ChEBI:]
synonym: "altrarates" RELATED [ChEBI:]
synonym: "altraric acid anions" RELATED [ChEBI:]
synonym: "talarates" RELATED [ChEBI:]
synonym: "talarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35389
name: altrarate(1-)
synonym: "talarate(1-)" RELATED [ChEBI:]
synonym: "hydrogen altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "talarate" RELATED [ChEBI:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48916
relationship: is_conjugate_base_of CHEBI:26847
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:37545

[Term]
id: CHEBI:21100
name: D-altrarate(1-)
def: "An altrarate(1-) that has formula C6H9O8." []
synonym: "D-talarate" RELATED [ChEBI:]
synonym: "hydrogen D-altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
synonym: "[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21101
is_a: CHEBI:35389
relationship: is_conjugate_acid_of CHEBI:37546

[Term]
id: CHEBI:21397
name: L-altrarate(1-)
def: "An altrarate(1-) that has formula C6H9O8." []
synonym: "L-talarate" RELATED [ChEBI:]
synonym: "hydrogen L-altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
synonym: "[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21398
is_a: CHEBI:35389
relationship: is_conjugate_acid_of CHEBI:37547

[Term]
id: CHEBI:37545
name: altrarate(2-)
synonym: "altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48916
relationship: is_conjugate_base_of CHEBI:35389

[Term]
id: CHEBI:37546
name: D-altrarate(2-)
def: "An altrarate(2-) that has formula C6H8O8." []
synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:]
synonym: "D-altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37545
relationship: is_conjugate_base_of CHEBI:21100

[Term]
id: CHEBI:37547
name: L-altrarate(2-)
def: "An altrarate(2-) that has formula C6H8O8." []
synonym: "L-altrarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [ChEBI:]
synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37545
relationship: is_conjugate_base_of CHEBI:21397

[Term]
id: CHEBI:48871
name: galactaric acid anion
alt_id: CHEBI:24136
alt_id: CHEBI:33799
synonym: "galactarate" RELATED [ChEBI:]
synonym: "galactaric acid anions" RELATED [ChEBI:]
synonym: "galactarates" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:16537
name: galactarate(2-)
alt_id: CHEBI:20944
alt_id: CHEBI:12929
alt_id: CHEBI:14285
alt_id: CHEBI:24135
def: "A galactaric acid anion that has formula C6H8O8." []
synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactarate" RELATED [UniProt:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48871
relationship: is_conjugate_base_of CHEBI:35390
is_a: CHEBI:28965

[Term]
id: CHEBI:35390
name: galactarate(1-)
def: "A galactaric acid anion that has formula C6H9O8." []
synonym: "(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen meso-galactarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48871
relationship: is_conjugate_acid_of CHEBI:16537
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30852

[Term]
id: CHEBI:48914
name: glucaric acid anion
alt_id: CHEBI:33800
alt_id: CHEBI:24257
synonym: "glucaric acid anions" RELATED [ChEBI:]
synonym: "glucarates" RELATED [ChEBI:]
synonym: "glucarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35392
name: glucarate(1-)
synonym: "hydrogen glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48914
relationship: is_conjugate_base_of CHEBI:17301
relationship: is_conjugate_acid_of CHEBI:30613

[Term]
id: CHEBI:33801
name: D-glucarate(1-)
synonym: "hydrogen D-glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16002
relationship: is_conjugate_acid_of CHEBI:30612
is_a: CHEBI:35392

[Term]
id: CHEBI:35453
name: 5-dehydro-4-deoxy-D-glucarate(1-)
def: "A dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid." []
synonym: "hydrogen 3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-1/t2-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16369
relationship: is_conjugate_acid_of CHEBI:42819
is_a: CHEBI:35695

[Term]
id: CHEBI:30613
name: glucarate(2-)
alt_id: CHEBI:14311
alt_id: CHEBI:24256
def: "Dicarboxylate anion of glucaric acid." []
synonym: "glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucarate" RELATED [UniProt:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48914
relationship: is_conjugate_base_of CHEBI:35392

[Term]
id: CHEBI:30612
name: D-glucarate(2-)
alt_id: CHEBI:12953
alt_id: CHEBI:20980
alt_id: CHEBI:42731
def: "Dicarboxylate anion of D-glucaric acid; major species at pH 7.3." []
synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-GLUCARATE" RELATED [PDBeChem:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33801
is_a: CHEBI:30613

[Term]
id: CHEBI:42819
name: 5-dehydro-4-deoxy-D-glucarate(2-)
alt_id: CHEBI:42815
alt_id: CHEBI:35454
alt_id: CHEBI:43704
def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate." []
synonym: "5-KDG" RELATED [MetaCyc:]
synonym: "3-deoxy-(L)-threo-2-hexulosarate" RELATED [MetaCyc:]
synonym: "2,3-DIHYDROXY-5-OXO-HEXANEDIOATE" RELATED [PDBeChem:]
synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:]
synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:35453

[Term]
id: CHEBI:48915
name: allaric acid anion
alt_id: CHEBI:22284
alt_id: CHEBI:33876
synonym: "allarates" RELATED [ChEBI:]
synonym: "allaric acid anions" RELATED [ChEBI:]
synonym: "alarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35383
name: allarate(1-)
synonym: "hydrogen allarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48915
relationship: is_conjugate_base_of CHEBI:22285
relationship: is_conjugate_acid_of CHEBI:37571
is_a: CHEBI:35695

[Term]
id: CHEBI:37571
name: allarate(2-)
def: "An allaric acid anion that has formula C6H8O8." []
synonym: "allarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GNSDDBTRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48915
relationship: is_conjugate_base_of CHEBI:35383

[Term]
id: CHEBI:25895
name: pentaric acid anion
synonym: "pentarates" RELATED [ChEBI:]
synonym: "pentarate" RELATED [ChEBI:]
synonym: "pentaric acid anions" RELATED [ChEBI:]
is_a: CHEBI:22289

[Term]
id: CHEBI:48918
name: arabinaric acid anion
alt_id: CHEBI:33880
alt_id: CHEBI:22591
synonym: "arabinaric acid anions" RELATED [ChEBI:]
synonym: "arabinarate" RELATED [ChEBI:]
synonym: "arabinarates" RELATED [ChEBI:]
is_a: CHEBI:25895

[Term]
id: CHEBI:35393
name: arabinarate(1-)
synonym: "hydrogen arabinarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48918
relationship: is_conjugate_base_of CHEBI:22592
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:37540

[Term]
id: CHEBI:20909
name: D-arabinarate(1-)
synonym: "hydrogen D-arabinarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20910
is_a: CHEBI:35393
relationship: is_conjugate_acid_of CHEBI:37543

[Term]
id: CHEBI:21225
name: L-arabinarate(1-)
synonym: "hydrogen L-arabinarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21226
is_a: CHEBI:35393
relationship: is_conjugate_acid_of CHEBI:37544

[Term]
id: CHEBI:37540
name: arabinarate(2-)
synonym: "arabinarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48918
relationship: is_conjugate_base_of CHEBI:35393

[Term]
id: CHEBI:37543
name: D-arabinarate(2-)
def: "An arabinarate(2-) that has formula C5H6O7." []
synonym: "D-arabinarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-HRFVKAFMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37540
relationship: is_conjugate_base_of CHEBI:20909

[Term]
id: CHEBI:37544
name: L-arabinarate(2-)
def: "An arabinarate(2-) that has formula C5H6O7." []
synonym: "L-arabinarate" RELATED [ChEBI:]
synonym: "C5H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-PWNYCUMCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37540
relationship: is_conjugate_base_of CHEBI:21225

[Term]
id: CHEBI:48919
name: ribaric acid anion
alt_id: CHEBI:26550
alt_id: CHEBI:33881
synonym: "ribarates" RELATED [ChEBI:]
synonym: "ribaric acid anions" RELATED [ChEBI:]
synonym: "ribarate" RELATED [ChEBI:]
is_a: CHEBI:25895

[Term]
id: CHEBI:48922
name: ribarate(2-)
is_a: CHEBI:48919
relationship: is_conjugate_base_of CHEBI:35394

[Term]
id: CHEBI:35394
name: ribarate(1-)
is_a: CHEBI:48919
relationship: is_conjugate_base_of CHEBI:26551
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:48922

[Term]
id: CHEBI:48920
name: xylaric acid anion
alt_id: CHEBI:27336
alt_id: CHEBI:33882
synonym: "xylaric acid anions" RELATED [ChEBI:]
synonym: "xylarates" RELATED [ChEBI:]
synonym: "xylarate" RELATED [ChEBI:]
is_a: CHEBI:25895

[Term]
id: CHEBI:48921
name: xylarate(2-)
is_a: CHEBI:48920
relationship: is_conjugate_base_of CHEBI:35395

[Term]
id: CHEBI:35395
name: xylarate(1-)
is_a: CHEBI:48920
relationship: is_conjugate_base_of CHEBI:27337
relationship: is_conjugate_acid_of CHEBI:48921
is_a: CHEBI:35695

[Term]
id: CHEBI:33798
name: tetraric acid anion
synonym: "tetrarates" RELATED [ChEBI:]
synonym: "tetraric acid anions" RELATED [ChEBI:]
synonym: "tetrarate" RELATED [ChEBI:]
is_a: CHEBI:22289

[Term]
id: CHEBI:35396
name: tartaric acid anion
is_a: CHEBI:33798

[Term]
id: CHEBI:30929
name: 2,3-dihydroxybutanedioate
alt_id: CHEBI:26850
def: "A tartaric acid anion that has formula C4H4O6." []
synonym: "2,3-dihydroxysuccinate" RELATED [ChEBI:]
synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35396
relationship: is_conjugate_base_of CHEBI:48929
is_a: CHEBI:61336

[Term]
id: CHEBI:30928
name: meso-tartrate(2-)
alt_id: CHEBI:12824
alt_id: CHEBI:25207
def: "A 2,3-dihydroxybutanedioate that has formula C4H4O6." []
synonym: "(2R,3S)-tartrate" RELATED [UniProt:]
synonym: "(2R,3S)-tartrate" RELATED [ChEBI:]
synonym: "erythrarate" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30929
relationship: is_conjugate_base_of CHEBI:35400

[Term]
id: CHEBI:15193
name: tartrate(2-)
synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35397
is_a: CHEBI:30929
is_a: CHEBI:61336

[Term]
id: CHEBI:30927
name: D-tartrate(2-)
alt_id: CHEBI:11077
alt_id: CHEBI:18807
def: "A tartrate(2-) that has formula C4H4O6." []
synonym: "(2S,3S)-tartrate" RELATED [ChEBI:]
synonym: "D-threarate" RELATED [ChEBI:]
synonym: "(2S,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:]
synonym: "(-)-tartrate" RELATED [ChEBI:]
synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S,S)-tartrate" RELATED [UniProt:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35399
is_a: CHEBI:15193

[Term]
id: CHEBI:30924
name: L-tartrate(2-)
alt_id: CHEBI:11018
alt_id: CHEBI:18711
alt_id: CHEBI:10961
def: "A tartrate(2-) that has formula C4H4O6." []
synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-Tartrate" RELATED [KEGG COMPOUND:]
synonym: "(+)-tartrate" RELATED [ChEBI:]
synonym: "L-threarate" RELATED [ChEBI:]
synonym: "(2R,3R)-2,3-dihydroxysuccinate" RELATED [ChEBI:]
synonym: "(2R,3R)-tartrate" RELATED [ChEBI:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35398
is_a: CHEBI:15193

[Term]
id: CHEBI:63075
name: diammonium L-tartrate
def: "An organic salt that is the disodium salt of L-(+)-tartaric acid." []
synonym: "diammonium tartrate" RELATED [ChEBI:]
synonym: "ammonium tartrate dibasic" RELATED [SUBMITTER:]
synonym: "L-Tartaric acid, ammonium salt" RELATED [ChemIDplus:]
synonym: "diammonium (2R,3R)-2,3-dihydroxysuccinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-Dihydroxybutanedioic acid diammonium salt" RELATED [ChemIDplus:]
synonym: "Diammonium L-(+)-tartrate" RELATED [ChemIDplus:]
synonym: "Ammonium d-tartrate" RELATED [ChemIDplus:]
synonym: "L-(+)-tartaric acid diammonium salt" RELATED [SUBMITTER:]
synonym: "C4H12N2O6" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3/t1-,2-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGPGDYLVALNKEG-OLXYHTOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:48929
name: 3-carboxy-2,3-dihydroxypropanoate
def: "A tartaric acid anion that has formula C4H5O6." []
synonym: "3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35396
relationship: is_conjugate_acid_of CHEBI:30929
relationship: is_conjugate_base_of CHEBI:15674

[Term]
id: CHEBI:35397
name: tartrate(1-)
synonym: "rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:26849
relationship: is_conjugate_acid_of CHEBI:15193
is_a: CHEBI:48929

[Term]
id: CHEBI:35398
name: L-tartrate(1-)
def: "A tartrate(1-) that has formula C4H5O6." []
synonym: "(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35397
relationship: is_conjugate_base_of CHEBI:15671
relationship: is_conjugate_acid_of CHEBI:30924

[Term]
id: CHEBI:35399
name: D-tartrate(1-)
def: "A tartrate(1-) that has formula C4H5O6." []
synonym: "(2S,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35397
relationship: is_conjugate_base_of CHEBI:15672
relationship: is_conjugate_acid_of CHEBI:30927

[Term]
id: CHEBI:35400
name: meso-tartrate(1-)
def: "A 3-carboxy-2,3-dihydroxypropanoate that has formula C4H5O6." []
synonym: "hydrogen (2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15673
relationship: is_conjugate_acid_of CHEBI:30928
is_a: CHEBI:48929

[Term]
id: CHEBI:48930
name: (2R,3S)-3-carboxy-2,3-dihydroxypropanoate
def: "A meso-tartrate(1-) that has formula C4H5O6." []
synonym: "(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35400

[Term]
id: CHEBI:48931
name: (2S,3R)-3-carboxy-2,3-dihydroxypropanoate
def: "A meso-tartrate(1-) that has formula C4H5O6." []
synonym: "(2S,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35400

[Term]
id: CHEBI:24961
name: ketoaldonate
synonym: "ketoaldonate" EXACT [ChEBI:]
synonym: "ketoaldonates" RELATED [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:16064
name: keto-3-deoxy-D-manno-octulosonate
alt_id: CHEBI:58643
alt_id: CHEBI:11789
alt_id: CHEBI:11787
alt_id: CHEBI:20005
alt_id: CHEBI:59447
def: "A ketoaldonate that has formula C8H13O8." []
synonym: "keto-3-deoxy-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:]
synonym: "3-deoxy-D-manno-octulosonate" RELATED [UniProt:]
synonym: "3-deoxyoctulosonate" RELATED [ChEBI:]
synonym: "C8H13O8" RELATED FORMULA [ChEBI:]
synonym: "C8H13O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYQCXUMVJGMDNG-SHUUEZRQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32817
is_a: CHEBI:24961

[Term]
id: CHEBI:37448
name: 2-dehydro-3-deoxy-L-fuconate
alt_id: CHEBI:11556
alt_id: CHEBI:57961
alt_id: CHEBI:19534
def: "A fuconate that has formula C6H9O5." []
synonym: "2-dehydro-3-deoxy-L-fuconate" EXACT [UniProt:]
synonym: "3,6-dideoxy-L-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-IMJSIDKUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:16950
is_a: CHEBI:33769

[Term]
id: CHEBI:28023
name: 2-dehydro-D-galactonate
alt_id: CHEBI:1065
alt_id: CHEBI:19538
def: "A galactonate that has formula C6H9O7." []
synonym: "D-tagatosonate" RELATED [ChEBI:]
synonym: "D-lyxo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-D-galactonate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-UZBSEBFBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961
is_a: CHEBI:33778

[Term]
id: CHEBI:16699
name: 2-dehydro-3-deoxy-D-arabinonate
alt_id: CHEBI:19524
alt_id: CHEBI:11553
alt_id: CHEBI:11554
alt_id: CHEBI:19531
alt_id: CHEBI:19525
alt_id: CHEBI:1054
alt_id: CHEBI:11545
def: "An arabinonate that has formula C5H7O5." []
synonym: "3-deoxy-D-glycero-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-arabinonate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961
is_a: CHEBI:33764
relationship: is_conjugate_base_of CHEBI:1060

[Term]
id: CHEBI:35173
name: 2-dehydro-3-deoxy-L-arabinonate
alt_id: CHEBI:19536
alt_id: CHEBI:1063
alt_id: CHEBI:11555
alt_id: CHEBI:19532
alt_id: CHEBI:17238
alt_id: CHEBI:11557
def: "A ketoaldonate that has formula C5H7O5." []
synonym: "3-deoxy-L-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:17647

[Term]
id: CHEBI:16669
name: 5-dehydro-2-deoxy-D-gluconate
alt_id: CHEBI:12115
alt_id: CHEBI:20560
alt_id: CHEBI:2047
def: "A ketoaldonate that has formula C6H9O6." []
synonym: "2-deoxy-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCYNJPYWOSFBAT-CVYQJGLWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961

[Term]
id: CHEBI:28326
name: 2-dehydro-D-xylonate
alt_id: CHEBI:19542
alt_id: CHEBI:1069
def: "A xylonate that has formula C5H7O6." []
synonym: "D-threo-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-D-xylonate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKOHBIIOWAKHMF-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24961
is_a: CHEBI:27346

[Term]
id: CHEBI:25506
name: neuraminates
relationship: is_conjugate_base_of CHEBI:25508
is_a: CHEBI:24961

[Term]
id: CHEBI:21663
name: N-acylneuraminates
synonym: "N-acylneuraminate" RELATED [ChEBI:]
is_a: CHEBI:25506

[Term]
id: CHEBI:21619
name: N-acetylneuraminates
synonym: "N-acetylneuraminate" RELATED [ChEBI:]
is_a: CHEBI:21663

[Term]
id: CHEBI:35418
name: N-acetylneuraminate
alt_id: CHEBI:33987
alt_id: CHEBI:21617
alt_id: CHEBI:12579
alt_id: CHEBI:12471
def: "A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group." []
synonym: "sialate" RELATED [MetaCyc:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-LUWBGTNYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21619
relationship: is_conjugate_base_of CHEBI:17012

[Term]
id: CHEBI:27438
name: N-acetylneuraminic acid 9-phosphate
alt_id: CHEBI:21618
alt_id: CHEBI:7215
def: "An amino sugar phosphate that has formula C11H20NO12P." []
synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-glycero-D-galacto-2-nonulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C11H20NO12P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22529

[Term]
id: CHEBI:29065
name: N-acetyl-O-acetylneuraminate
alt_id: CHEBI:12450
alt_id: CHEBI:21568
synonym: "N-acetyl-O-acetylneuraminates" RELATED [ChEBI:]
synonym: "N-acetyl-O-acetylneuraminate" EXACT [UniProt:]
is_a: CHEBI:21619

[Term]
id: CHEBI:29006
name: N-acetyl-4-O-acetylneuraminate
alt_id: CHEBI:12440
alt_id: CHEBI:58646
alt_id: CHEBI:59449
alt_id: CHEBI:21495
def: "Conjugate base of N-acetyl-4-O-acetylneuraminic acid." []
synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-4-O-acetylneuraminate" EXACT [UniProt:]
synonym: "C13H20NO10" RELATED FORMULA [ChEBI:]
synonym: "C13H20NO10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVBIMVQYUKOENY-XAGGSGLKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32844
is_a: CHEBI:29065

[Term]
id: CHEBI:28944
name: N-acetyl-7-O-acetylneuraminate
alt_id: CHEBI:7107
alt_id: CHEBI:21497
def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." []
synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-7-O-acetylneuraminate" EXACT [KEGG COMPOUND:]
synonym: "C13H20NO10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUOKWMWKFGDUDQ-ZXQYLZRESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21498
is_a: CHEBI:29065

[Term]
id: CHEBI:28999
name: N-acetyl-9-O-acetylneuraminate
alt_id: CHEBI:21499
alt_id: CHEBI:7108
def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." []
synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-9-O-acetylneuraminate" EXACT [KEGG COMPOUND:]
synonym: "C13H20NO10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYWZBRWKDRMPAS-GRRZBWEESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21500
is_a: CHEBI:29065

[Term]
id: CHEBI:58397
name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion
def: "The dicarboxylate anion of N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide." []
synonym: "C67H111N4O39R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18163
is_a: CHEBI:21619
is_a: CHEBI:28965

[Term]
id: CHEBI:58857
name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide anion
synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:51013
is_a: CHEBI:21619

[Term]
id: CHEBI:57832
name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-)
def: "The carboxylate anion of a 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol." []
synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" RELATED [UniProt:]
synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anion" RELATED [ChEBI:]
synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions" RELATED [ChEBI:]
synonym: "C22H32NO18R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16599
is_a: CHEBI:21619
is_a: CHEBI:35757

[Term]
id: CHEBI:57646
name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion
def: "The carboxylate anion of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." []
synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16121
is_a: CHEBI:21619
is_a: CHEBI:35757

[Term]
id: CHEBI:29025
name: N-glycoloylneuraminate
alt_id: CHEBI:21729
alt_id: CHEBI:7286
def: "A N-acylneuraminate that has formula C11H18NO10." []
synonym: "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Glycoloyl-neuraminate" RELATED [KEGG COMPOUND:]
synonym: "N-Glycolylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "NeuNGc" RELATED [KEGG COMPOUND:]
synonym: "C11H18NO10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDJKUWYYUZCUJX-PGIATKPXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21663

[Term]
id: CHEBI:25505
name: neuraminate
def: "A member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid." []
synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO8" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQINXKOTJQCISL-GRCPKETISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25506
relationship: is_conjugate_base_of CHEBI:27851

[Term]
id: CHEBI:22651
name: ascorbate
def: "A ketoaldonate that is the conjugate base of ascorbic acid." []
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:22652

[Term]
id: CHEBI:38290
name: L-ascorbate
alt_id: CHEBI:13082
alt_id: CHEBI:13861
def: "The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants." []
synonym: "L-ascorbate(1-)" RELATED [ChEBI:]
synonym: "L-ascorbate" EXACT [UniProt:]
synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "Vitamin C" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ascorbate" EXACT [KEGG COMPOUND:]
synonym: "Ascorbate" RELATED [KEGG COMPOUND:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22651
relationship: is_conjugate_base_of CHEBI:29073

[Term]
id: CHEBI:33549
name: uronate
alt_id: CHEBI:27250
alt_id: CHEBI:27251
synonym: "uronates" RELATED [ChEBI:]
synonym: "uronate" EXACT [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:35757

[Term]
id: CHEBI:24591
name: hexuronate
alt_id: CHEBI:60934
def: "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid." []
synonym: "hexuronate" EXACT [ChEBI:]
synonym: "hexuronides" RELATED [ChEBI:]
synonym: "hexuronates" RELATED [ChEBI:]
synonym: "hexuronide" RELATED [ChEBI:]
is_a: CHEBI:33549

[Term]
id: CHEBI:33900
name: tagaturonate
synonym: "tagaturonates" RELATED [ChEBI:]
is_a: CHEBI:24591

[Term]
id: CHEBI:17886
name: D-tagaturonate
alt_id: CHEBI:13026
alt_id: CHEBI:58493
alt_id: CHEBI:4252
alt_id: CHEBI:59451
alt_id: CHEBI:21098
def: "Conjugate base of D-tagaturonic acid." []
synonym: "D-tagaturonate" EXACT [UniProt:]
synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-WDCZJNDASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33900
relationship: is_conjugate_base_of CHEBI:21099

[Term]
id: CHEBI:33901
name: fructuronates
is_a: CHEBI:24591

[Term]
id: CHEBI:24112
name: fructuronate
synonym: "fructuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24113
is_a: CHEBI:33901

[Term]
id: CHEBI:16849
name: D-fructuronate
alt_id: CHEBI:20936
alt_id: CHEBI:12927
synonym: "D-fructuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24112
relationship: is_conjugate_base_of CHEBI:20937

[Term]
id: CHEBI:59863
name: D-fructofuranuronate
def: "The conjugate base of D-fructofuranuronic acid." []
synonym: "D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructuronate" RELATED [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-XDJBDKDSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4126
is_a: CHEBI:16849

[Term]
id: CHEBI:59882
name: alpha-D-fructuronate
def: "The alpha-anomer of D-fructuronate." []
synonym: "alpha-D-fructofuranuronate" RELATED [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-SYXVZTBSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59863
relationship: is_conjugate_base_of CHEBI:47948

[Term]
id: CHEBI:59883
name: beta-D-fructuronate
def: "The beta-anomer of D-fructuronate." []
synonym: "beta-D-fructofuranuronate" RELATED [ChEBI:]
synonym: "alpha-D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-SHPLCBCASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59863
relationship: is_conjugate_base_of CHEBI:47949

[Term]
id: CHEBI:59881
name: keto-D-fructuronate
def: "The straight-chain keto form of D-fructuronate." []
synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate" RELATED [IUPAC:]
synonym: "keto-D-fructuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-WISUUJSJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16849
relationship: is_conjugate_base_of CHEBI:47950

[Term]
id: CHEBI:33812
name: galacturonates
is_a: CHEBI:24591

[Term]
id: CHEBI:28737
name: digalacturonate
alt_id: CHEBI:23720
alt_id: CHEBI:4542
is_a: CHEBI:33812
relationship: is_conjugate_base_of CHEBI:33809

[Term]
id: CHEBI:39473
name: alpha-D,alpha-D-digalacturonate
def: "A digalacturonate that has formula C12H16O13." []
synonym: "C12H16O13" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGSYEZFZPOZFNC-MMGXBETBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28737
relationship: is_conjugate_base_of CHEBI:40583

[Term]
id: CHEBI:24175
name: galacturonate
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33830
is_a: CHEBI:33812
is_a: CHEBI:25696
is_a: CHEBI:27252

[Term]
id: CHEBI:12952
name: aldehydo-D-galacturonate
def: "A galacturonate that has formula C6H9O7." []
synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galacturonate" RELATED [KEGG COMPOUND:]
synonym: "D-galacturonate" RELATED [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24175
relationship: is_conjugate_base_of CHEBI:47962

[Term]
id: CHEBI:33903
name: glucuronates
is_a: CHEBI:24591

[Term]
id: CHEBI:24297
name: glucuronate
synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24298
is_a: CHEBI:33903

[Term]
id: CHEBI:15748
name: D-glucuronate
alt_id: CHEBI:21013
alt_id: CHEBI:12975
synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:]
synonym: "Glucuronate" RELATED [KEGG COMPOUND:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4178
is_a: CHEBI:24297

[Term]
id: CHEBI:28504
name: dTDP-D-glucuronate
alt_id: CHEBI:10523
alt_id: CHEBI:23552
def: "A glucuronate that has formula C16H24N2O17P2." []
synonym: "thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNUWWHMCMPDGLG-NESOPGPVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33903
is_a: CHEBI:23557

[Term]
id: CHEBI:17856
name: glucuronoxylan 4-O-methyl-D-glucuronate
alt_id: CHEBI:24304
alt_id: CHEBI:5428
alt_id: CHEBI:14318
is_a: CHEBI:33903

[Term]
id: CHEBI:17707
name: glucuronoxylan D-glucuronate
alt_id: CHEBI:5429
alt_id: CHEBI:24305
alt_id: CHEBI:14319
is_a: CHEBI:33903

[Term]
id: CHEBI:15886
name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate
alt_id: CHEBI:9817
alt_id: CHEBI:13454
alt_id: CHEBI:22109
def: "A glucuronate that has formula C17H24N3O18P2." []
synonym: "UDP-N-acetyl-D-glucosaminouronate" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "C17H24N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33903
is_a: CHEBI:35262
relationship: is_conjugate_base_of CHEBI:52775

[Term]
id: CHEBI:28547
name: D-glucuronate 1-phosphate
alt_id: CHEBI:4179
alt_id: CHEBI:21014
def: "A carbohydrate acid anion that is the conjugate base of D-glucuronic acid 1-phosphate, arising from selective deprotonation of the carboxy function." []
synonym: "1-O-phosphono-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucuronate 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35145
is_a: CHEBI:33721

[Term]
id: CHEBI:17117
name: 5-dehydro-4-deoxy-D-glucuronate
alt_id: CHEBI:12118
alt_id: CHEBI:20562
alt_id: CHEBI:11985
alt_id: CHEBI:58267
alt_id: CHEBI:2049
def: "The anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid." []
synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "4-Deoxy-L-threo-5-hexosulose uronate" RELATED [KEGG COMPOUND:]
synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [IUPAC:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-UCORVYFPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17782
is_a: CHEBI:33903

[Term]
id: CHEBI:24463
name: guluronates
is_a: CHEBI:24591

[Term]
id: CHEBI:33816
name: guluronate
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24464
is_a: CHEBI:24463

[Term]
id: CHEBI:33817
name: L-guluronate
def: "A guluronate that has formula C6H9O7." []
synonym: "L-guluronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33816
relationship: is_conjugate_base_of CHEBI:28378

[Term]
id: CHEBI:22424
name: alpha-L-guluronate
is_a: CHEBI:33817

[Term]
id: CHEBI:27759
name: poly[(1->4)-alpha-L-guluronate]
alt_id: CHEBI:8291
alt_id: CHEBI:26169
is_a: CHEBI:24463

[Term]
id: CHEBI:24768
name: iduronates
is_a: CHEBI:24591

[Term]
id: CHEBI:33820
name: iduronate
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24769
is_a: CHEBI:24768

[Term]
id: CHEBI:21338
name: L-iduronate
def: "An iduronate that has formula C6H9O7." []
synonym: "L-iduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33820
relationship: is_conjugate_base_of CHEBI:28481

[Term]
id: CHEBI:17683
name: UDP-L-iduronic acid
alt_id: CHEBI:22107
alt_id: CHEBI:9815
alt_id: CHEBI:13492
def: "An iduronate that has formula C15H22N2O18P2." []
synonym: "uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-iduronate" RELATED [KEGG COMPOUND:]
synonym: "UDP-L-iduronic acid" EXACT [UniProt:]
synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24768
relationship: is_conjugate_acid_of CHEBI:58233
is_a: CHEBI:17297

[Term]
id: CHEBI:25175
name: mannuronates
synonym: "mannuronate" RELATED [ChEBI:]
is_a: CHEBI:24591

[Term]
id: CHEBI:27763
name: polymannuronate
alt_id: CHEBI:8308
alt_id: CHEBI:26190
is_a: CHEBI:25175

[Term]
id: CHEBI:33821
name: mannuronate
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25176
is_a: CHEBI:25175

[Term]
id: CHEBI:30624
name: D-mannuronate
alt_id: CHEBI:13004
alt_id: CHEBI:57687
alt_id: CHEBI:21063
def: "A mannuronate that has formula C6H9O7." []
synonym: "D-Mannuronate" EXACT [KEGG COMPOUND:]
synonym: "D-mannuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannuronate" EXACT [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-MBMOQRBOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33821
relationship: is_conjugate_base_of CHEBI:16224

[Term]
id: CHEBI:62482
name: 4-deoxy-beta-L-threo-hex-4-enopyranuronate
def: "A hexuronate that results from the removal of a proton from the carboxy group of 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid." []
synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT [UniProt:]
synonym: "4-deoxy-L-threo-5-hexosulose-uronate" RELATED [ChEBI:]
synonym: "(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate" RELATED [ChEBI:]
synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT [ChEBI:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKKJSVSFCTLRY-DJSBZWDSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24591
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62479

[Term]
id: CHEBI:62478
name: 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-)
def: "A hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose." []
synonym: "2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose" RELATED [UniProt:]
synonym: "6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "C12H17O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBUKNNGDHZLXKG-UYKOWFBBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62476
is_a: CHEBI:24591

[Term]
id: CHEBI:22299
name: aldonate
synonym: "aldonate" EXACT [ChEBI:]
synonym: "aldonates" RELATED [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:35757

[Term]
id: CHEBI:33760
name: hexonate
synonym: "aldohexonates" RELATED [ChEBI:]
synonym: "hexonate" EXACT [ChEBI:]
synonym: "hexonates" RELATED [ChEBI:]
is_a: CHEBI:22299

[Term]
id: CHEBI:33769
name: fuconates
is_a: CHEBI:33760

[Term]
id: CHEBI:24115
name: fuconate
synonym: "6-deoxygalactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24116
is_a: CHEBI:33769

[Term]
id: CHEBI:35372
name: D-fuconate
alt_id: CHEBI:12928
alt_id: CHEBI:57910
alt_id: CHEBI:20938
def: "The conjugate base of D-fuconic acid; major species at pH 7.3." []
synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fuconate" EXACT [UniProt:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-MGCNEYSASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24115
relationship: is_conjugate_base_of CHEBI:16824

[Term]
id: CHEBI:21291
name: L-fuconate
def: "A fuconate that has formula C6H11O6." []
synonym: "L-Fuconate" EXACT [KEGG COMPOUND:]
synonym: "6-deoxy-L-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24115
relationship: is_conjugate_base_of CHEBI:17291

[Term]
id: CHEBI:33778
name: galactonates
is_a: CHEBI:33760

[Term]
id: CHEBI:33531
name: galactosaminate
alt_id: CHEBI:24153
alt_id: CHEBI:24152
synonym: "C6H12NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33778
relationship: is_conjugate_base_of CHEBI:24157

[Term]
id: CHEBI:46642
name: D-galactosaminate
def: "A galactosaminate that has formula C6H12NO6." []
synonym: "2-amino-2-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO6" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33531
relationship: is_conjugate_base_of CHEBI:46641

[Term]
id: CHEBI:24148
name: galactonate
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24149
is_a: CHEBI:33778

[Term]
id: CHEBI:12931
name: D-galactonate
def: "A galactonate compound having D-configuration." []
synonym: "D-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galactonate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24148
relationship: is_conjugate_base_of CHEBI:16534

[Term]
id: CHEBI:28655
name: N-acetyl-D-galactosaminate
alt_id: CHEBI:21607
alt_id: CHEBI:7200
def: "A galactonate that has formula C8H12NO7." []
synonym: "N-Acetylgalactosaminate" RELATED [KEGG COMPOUND:]
synonym: "C8H12NO7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-MVIOUDGNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33778
relationship: is_conjugate_base_of CHEBI:38440

[Term]
id: CHEBI:53071
name: L-galactonate
def: "A galactonate that is the conjugate base of L-galactonic acid." []
synonym: "L-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24148
relationship: is_conjugate_base_of CHEBI:37425

[Term]
id: CHEBI:33804
name: gluconates
is_a: CHEBI:33760

[Term]
id: CHEBI:24265
name: gluconate
synonym: "gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24266
is_a: CHEBI:33804

[Term]
id: CHEBI:18391
name: D-gluconate
alt_id: CHEBI:12955
alt_id: CHEBI:20983
alt_id: CHEBI:20985
def: "A gluconate that has formula C6H11O7." []
synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24265
relationship: is_conjugate_base_of CHEBI:33198

[Term]
id: CHEBI:33805
name: 2-amino-2-deoxy-D-gluconate
alt_id: CHEBI:19444
alt_id: CHEBI:11503
alt_id: CHEBI:20992
alt_id: CHEBI:12960
def: "A carbohydrate acid anion that has formula C6H12NO6." []
synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO6" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17784
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:58269

[Term]
id: CHEBI:16808
name: 2-dehydro-D-gluconate
alt_id: CHEBI:58512
alt_id: CHEBI:11559
alt_id: CHEBI:59504
alt_id: CHEBI:1066
alt_id: CHEBI:19539
def: "Conjugate base of 2-dehydro-D-gluconic acid." []
synonym: "2-dehydro-D-gluconate" EXACT [UniProt:]
synonym: "D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-D-gluconate" EXACT [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27469
is_a: CHEBI:35179
is_a: CHEBI:24966

[Term]
id: CHEBI:11449
name: 2,5-didehydro-D-gluconate
alt_id: CHEBI:58428
def: "Conjugate base of 2,5-didehydro-D-gluconic acid." []
synonym: "2,5-Didehydro-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "D-threo-2,5-hexodiulosonate" RELATED [ChEBI:]
synonym: "D-threo-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-didehydro-D-gluconate" EXACT [UniProt:]
synonym: "2-Dehydro-L-idonate" RELATED [KEGG COMPOUND:]
synonym: "2,5-diketo-D-gluconate" RELATED [ChEBI:]
synonym: "2,5-diketogluconate" RELATED [ChEBI:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXMWXENJQAINCC-DMTCNVIQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18281
is_a: CHEBI:35179

[Term]
id: CHEBI:16863
name: 6-phospho-D-gluconate
alt_id: CHEBI:12232
def: "Conjugate base of 6-phospho-D-gluconic acid." []
synonym: "6-O-phosphono-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48928
is_a: CHEBI:33721
relationship: is_conjugate_acid_of CHEBI:58759

[Term]
id: CHEBI:38439
name: N-acetyl-D-glucosaminate
alt_id: CHEBI:12454
alt_id: CHEBI:57960
alt_id: CHEBI:38438
def: "A carbohydrate acid anion that is the conjugate base of N-acetyl-D-glucosaminic acid; major species at pH 7.3." []
synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-D-glucosaminate" EXACT [UniProt:]
synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO7" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-DBRKOABJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:16948

[Term]
id: CHEBI:20984
name: D-gluconate adduct
synonym: "D-gluconate adduct" EXACT [ChEBI:]
synonym: "D-gluconate adducts" RELATED [ChEBI:]
is_a: CHEBI:33804

[Term]
id: CHEBI:28312
name: chlorhexidine gluconate
alt_id: CHEBI:23112
alt_id: CHEBI:3615
def: "A D-gluconate adduct that has formula C34H54Cl2N10O14." []
synonym: "chlorhexidine D-digluconate" RELATED [ChemIDplus:]
synonym: "Peridex" RELATED [KEGG DRUG:]
synonym: "Hibiclens" RELATED [KEGG DRUG:]
synonym: "chlorhexidine di-D-gluconate" RELATED [ChemIDplus:]
synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" RELATED [ChemIDplus:]
synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:]
synonym: "chlorhexidine digluconate" RELATED [KEGG DRUG:]
synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H54Cl2N10O14" RELATED FORMULA [ChEBI:]
synonym: "C22H30Cl2N10.2C6H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZIYKJHYYHPJIB-UUPCJSQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:20984

[Term]
id: CHEBI:27502
name: quinidine D-gluconate
alt_id: CHEBI:8720
alt_id: CHEBI:26495
def: "A D-gluconate adduct that has formula C26H36N2O9." []
synonym: "(9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinidine gluconate" RELATED [KEGG COMPOUND:]
synonym: "C26H36N2O9" RELATED FORMULA [ChEBI:]
synonym: "C20H24N2O2.C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2.C6H12O6/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,3-6,8-12H,2H2/t13-,14-,19+,20-;3-,4+,5+,6+/m00/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGCWIESYFWELEJ-URYGJEBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20984

[Term]
id: CHEBI:28148
name: sodium stibogluconate
alt_id: CHEBI:26716
alt_id: CHEBI:9181
def: "A D-gluconate adduct that has formula C12H35Na3H26Sb2." []
synonym: "Antimony (V) derivative of sodium gluconate" RELATED [ChemIDplus:]
synonym: "Antimony sodium gluconate" RELATED [ChemIDplus:]
synonym: "Stibanate" RELATED [ChemIDplus:]
synonym: "Stibatin" RELATED [ChemIDplus:]
synonym: "Myostibin" RELATED [ChemIDplus:]
synonym: "Pentostam (TN)" RELATED [KEGG DRUG:]
synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:]
synonym: "Stibanose" RELATED [ChemIDplus:]
synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate" RELATED [IUPAC:]
synonym: "Stibinol" RELATED [ChemIDplus:]
synonym: "C12H35Na3H26Sb2" RELATED FORMULA [ChEBI:]
synonym: "C12H17O17Sb2.9H2O.3Na" RELATED FORMULA [KEGG DRUG:]
synonym: "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(OC1C(O2)C([O-])=O)O[Sb]12([O-])OC(C(O)CO)C(O1)C(O2)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQDGWZZYGYKDLR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20984

[Term]
id: CHEBI:60978
name: ketogluconate
def: "A gluconate that contains a ketonic carbonyl group." []
synonym: "dehydrogluconate" RELATED [ChEBI:]
synonym: "dehydrogluconates" RELATED [ChEBI:]
synonym: "ketogluconates" RELATED [ChEBI:]
is_a: CHEBI:33804

[Term]
id: CHEBI:24966
name: keto-D-gluconate
alt_id: CHEBI:60796
def: "A ketogluconate of D-configuration" []
synonym: "dehydro-D-gluconate" RELATED [ChEBI:]
synonym: "dehydro-D-gluconates" RELATED [ChEBI:]
is_a: CHEBI:60978

[Term]
id: CHEBI:33864
name: gulonates
is_a: CHEBI:33760

[Term]
id: CHEBI:24461
name: gulonate
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24462
is_a: CHEBI:33864

[Term]
id: CHEBI:13115
name: L-gulonate
def: "A gulonate that has formula C6H11O7." []
synonym: "L-Gulonate" EXACT [KEGG COMPOUND:]
synonym: "L-gulonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gulonate" EXACT [UniProt:]
synonym: "Gulonate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24461
relationship: is_conjugate_base_of CHEBI:16154

[Term]
id: CHEBI:36602
name: 2-dehydro-L-idonate
def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O7." []
synonym: "L-xylo-hex-2-ulosonate" RELATED [IUPAC:]
synonym: "L-Sorbosonate" RELATED [KEGG COMPOUND:]
synonym: "2-Keto-L-gulonate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:]
synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-L-gulonate" RELATED [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19543
is_a: CHEBI:35179

[Term]
id: CHEBI:55447
name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonate
def: "The conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." []
synonym: "PjCHO anion" RELATED [ChEBI:]
synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PjCHO" RELATED [ChEBI:]
synonym: "C21H19O14S" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/p-1/t11-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADXDKVCSBABQQD-BHJHUSPKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33864
relationship: is_conjugate_base_of CHEBI:55446

[Term]
id: CHEBI:55450
name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate
def: "The conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid." []
synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:]
synonym: "(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-{[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aryl sufatase-treated PjCHO (anion)" RELATED [ChEBI:]
synonym: "C21H19O11" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/p-1/t12-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEEJTESQJBYIKX-MJBIGMRFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33864
relationship: is_conjugate_base_of CHEBI:55449

[Term]
id: CHEBI:33865
name: rhamnonates
is_a: CHEBI:33760

[Term]
id: CHEBI:26544
name: rhamnonate
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21376
is_a: CHEBI:33865

[Term]
id: CHEBI:59531
name: F420-0(2-)
def: "The dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." []
synonym: "F420-0" RELATED [ChEBI:]
synonym: "F420-0 dianion" RELATED [ChEBI:]
synonym: "coenzyme F420-0 dianion" RELATED [ChEBI:]
synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme F420-0(2-)" RELATED [ChEBI:]
synonym: "C19H20N3O12P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNHKLTYSDLGJSR-GQPBWUKJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:59532
is_a: CHEBI:58944
is_a: CHEBI:26554
is_a: CHEBI:26544
is_a: CHEBI:59535

[Term]
id: CHEBI:33866
name: mannonates
is_a: CHEBI:33760

[Term]
id: CHEBI:33526
name: mannonate
relationship: is_conjugate_base_of CHEBI:21054
is_a: CHEBI:33866

[Term]
id: CHEBI:17767
name: D-mannonate
alt_id: CHEBI:21052
alt_id: CHEBI:12998
alt_id: CHEBI:58654
def: "A mannonate that has formula C6H11O7." []
synonym: "D-Mannonate" EXACT [KEGG COMPOUND:]
synonym: "D-mannonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannonate" EXACT [UniProt:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-MBMOQRBOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33526
relationship: is_conjugate_base_of CHEBI:33076

[Term]
id: CHEBI:33867
name: idonates
is_a: CHEBI:33760

[Term]
id: CHEBI:33529
name: idonate
alt_id: CHEBI:24767
alt_id: CHEBI:33528
synonym: "idonates" RELATED [ChEBI:]
synonym: "C5H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21337
is_a: CHEBI:33867

[Term]
id: CHEBI:17796
name: L-idonate
alt_id: CHEBI:13126
alt_id: CHEBI:57659
alt_id: CHEBI:58494
alt_id: CHEBI:21335
alt_id: CHEBI:6250
def: "An optically active form of idonate having L-configuration; major species at pH 7.3." []
synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-idonate" EXACT [UniProt:]
synonym: "L-Idonate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33529
relationship: is_conjugate_base_of CHEBI:21336

[Term]
id: CHEBI:33868
name: altronates
is_a: CHEBI:33760

[Term]
id: CHEBI:33530
name: altronate
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33532
is_a: CHEBI:33868

[Term]
id: CHEBI:17360
name: D-altronate
alt_id: CHEBI:12908
alt_id: CHEBI:58707
alt_id: CHEBI:4095
alt_id: CHEBI:20904
def: "Conjugate base of D-altronic acid." []
synonym: "D-altronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-altronate" EXACT [UniProt:]
synonym: "D-Altronate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-AIHAYLRMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33530
relationship: is_conjugate_base_of CHEBI:46644

[Term]
id: CHEBI:33761
name: pentonate
synonym: "pentonates" RELATED [ChEBI:]
synonym: "aldopentonates" RELATED [ChEBI:]
synonym: "pentonate" EXACT [ChEBI:]
is_a: CHEBI:22299

[Term]
id: CHEBI:33764
name: arabinonates
is_a: CHEBI:33761

[Term]
id: CHEBI:22595
name: arabinonate
relationship: is_conjugate_base_of CHEBI:33509
is_a: CHEBI:33764

[Term]
id: CHEBI:16157
name: D-arabinonate
alt_id: CHEBI:58491
alt_id: CHEBI:59450
alt_id: CHEBI:20911
alt_id: CHEBI:12913
alt_id: CHEBI:4101
def: "Conjugate base of D-arabinonic acid." []
synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20912
is_a: CHEBI:22595

[Term]
id: CHEBI:16501
name: L-arabinonate
alt_id: CHEBI:13074
alt_id: CHEBI:59448
alt_id: CHEBI:6179
alt_id: CHEBI:58656
alt_id: CHEBI:21228
def: "Conjugate base of L-arabinonic acid." []
synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-arabinonate" EXACT [UniProt:]
synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-YVZJFKFKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33510
is_a: CHEBI:22595

[Term]
id: CHEBI:33766
name: L-arabinonates
is_a: CHEBI:22595

[Term]
id: CHEBI:33869
name: ribonates
is_a: CHEBI:33761

[Term]
id: CHEBI:33527
name: ribonate
is_a: CHEBI:33869

[Term]
id: CHEBI:17773
name: D-ribonate
alt_id: CHEBI:59454
alt_id: CHEBI:4232
alt_id: CHEBI:58492
alt_id: CHEBI:21076
alt_id: CHEBI:13010
def: "Conjugate base of D-ribonic acid." []
synonym: "D-ribonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribonate" EXACT [KEGG COMPOUND:]
synonym: "D-ribonate" EXACT [UniProt:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21077
is_a: CHEBI:33527

[Term]
id: CHEBI:27346
name: xylonates
is_a: CHEBI:33761

[Term]
id: CHEBI:27345
name: xylonate
synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "xylonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27346
relationship: is_conjugate_base_of CHEBI:33828

[Term]
id: CHEBI:17746
name: D-xylonate
alt_id: CHEBI:13029
alt_id: CHEBI:21113
def: "A xylonate that has formula C5H9O6." []
synonym: "D-xylonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-FLRLBIABSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27345
relationship: is_conjugate_base_of CHEBI:48093

[Term]
id: CHEBI:28146
name: L-xylonate
alt_id: CHEBI:33827
alt_id: CHEBI:21420
def: "A xylonate that has formula C5H9O6." []
synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48092
is_a: CHEBI:27345

[Term]
id: CHEBI:33762
name: tetronate
synonym: "aldotetronates" RELATED [ChEBI:]
synonym: "tetronate" EXACT [ChEBI:]
synonym: "tetronates" RELATED [ChEBI:]
is_a: CHEBI:22299

[Term]
id: CHEBI:49061
name: 2,3,4-trihydroxybutanoate
is_a: CHEBI:33762

[Term]
id: CHEBI:15243
name: threonate
is_a: CHEBI:49061

[Term]
id: CHEBI:45912
name: D-threonate
def: "A threonate that has formula C4H7O5." []
synonym: "(2S,3R)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "THREONATE ION" RELATED [PDBeChem:]
synonym: "C4H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15243
relationship: is_conjugate_base_of CHEBI:49059

[Term]
id: CHEBI:33763
name: trionate
synonym: "trionates" RELATED [ChEBI:]
synonym: "aldotrionates" RELATED [ChEBI:]
synonym: "trionate" EXACT [ChEBI:]
is_a: CHEBI:22299

[Term]
id: CHEBI:24347
name: glycerates
is_a: CHEBI:33763

[Term]
id: CHEBI:26964
name: thioglycerates
is_a: CHEBI:24347

[Term]
id: CHEBI:26963
name: thioglycerate
is_a: CHEBI:26964

[Term]
id: CHEBI:33871
name: glycerate
synonym: "C3H5O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24347

[Term]
id: CHEBI:16659
name: D-glycerate
alt_id: CHEBI:12985
alt_id: CHEBI:10999
alt_id: CHEBI:21027
def: "A glycerate that has formula C3H5O4." []
synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33871
relationship: is_conjugate_base_of CHEBI:32398

[Term]
id: CHEBI:61304
name: phosphoglycerate
def: "A glycerate in which at least one of the hydroxy groups has been phosphorylated." []
synonym: "phosphoglycerates" RELATED [ChEBI:]
is_a: CHEBI:24347

[Term]
id: CHEBI:19324
name: 2,3-bisphosphoglycerate
def: "A phosphoglycerate that has formula C3H3O10P2." []
synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diphosphoglycerate" RELATED [ChEBI:]
synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28907
is_a: CHEBI:61304

[Term]
id: CHEBI:33985
name: muramates
is_a: CHEBI:33721

[Term]
id: CHEBI:33986
name: muramate
synonym: "2-amino-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33985
relationship: is_conjugate_base_of CHEBI:28118

[Term]
id: CHEBI:47978
name: N-acetylmuramate
is_a: CHEBI:33985
relationship: is_conjugate_base_of CHEBI:47965

[Term]
id: CHEBI:28881
name: 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose
alt_id: CHEBI:7212
def: "A N-acetylmuramate that has formula C11H18NO8." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylmuramate" RELATED [UniProt:]
synonym: "N-Acetylmuramate" RELATED [KEGG COMPOUND:]
synonym: "C11H18NO8" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-MKFCKLDKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21615
is_a: CHEBI:47978

[Term]
id: CHEBI:47979
name: N-acetyl-alpha-muramate
def: "A 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose that has formula C11H18NO8." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18NO8" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-MDMHTWEWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28881
relationship: is_conjugate_base_of CHEBI:47571

[Term]
id: CHEBI:58899
name: alpha-D-glucosiduronate
def: "The carboxylate anion formed from an alpha-D-glucosiduronic acid" []
synonym: "C6H8O7R" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:58540
name: Kdo2-lipid A(6-)
def: "Hexaanion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C110H196N2O39P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27963
is_a: CHEBI:58945
is_a: CHEBI:33721

[Term]
id: CHEBI:58658
name: alpha-D-galacturonate
def: "Conjugate base of alpha-D-galacturonic acid." []
synonym: "alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33885
is_a: CHEBI:33721

[Term]
id: CHEBI:58665
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)
def: "Conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." []
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "C56H95N3O31R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36528
is_a: CHEBI:33721

[Term]
id: CHEBI:58678
name: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate
def: "Tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3." []
synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate" RELATED [UniProt:]
synonym: "C33H31O24" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEYXZGCDWDUIKX-OFFAAIFBSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:37645

[Term]
id: CHEBI:58690
name: 1,6-anhydro-N-acetyl-beta-muramate
def: "A carbohydrate acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid." []
synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16NO7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFEGYUMHFZOYIY-YVNCZSHWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:40666
is_a: CHEBI:33721

[Term]
id: CHEBI:58705
name: N-acetyl-beta-neuraminate
def: "Conjugate base of N-acetyl-beta-neuraminic acid." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45744
is_a: CHEBI:33721

[Term]
id: CHEBI:59200
name: (2xi)-D-gluco-heptonate
def: "The carboxylate anion of (2xi)-D-gluco-heptonic acid." []
synonym: "(2xi)-D-glycero-D-ido-heptonate" RELATED [ChEBI:]
synonym: "(2xi)-D-glycero-D-gulo-heptonate" RELATED [ChEBI:]
synonym: "(2xi)-D-glycero-D-ido-heptonate(1-)" RELATED [ChEBI:]
synonym: "(2xi)-D-gluco-heptonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2xi)-D-glycero-D-gulo-heptonate(1-)" RELATED [ChEBI:]
synonym: "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate" RELATED [IUPAC:]
synonym: "C7H13O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWMLJOLKUYYJFJ-GASJEMHNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:59201
is_a: CHEBI:33721

[Term]
id: CHEBI:58720
name: D-glucopyranuronate
def: "Conjugate base of D-glucopyranuronic acid." []
synonym: "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:]
synonym: "D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47952
is_a: CHEBI:33721

[Term]
id: CHEBI:58721
name: N-acetyl-beta-muramate 6-phosphate
def: "Trianion of N-acetyl-beta-muramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-YVNCZSHWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47967
is_a: CHEBI:58945
is_a: CHEBI:33721

[Term]
id: CHEBI:58722
name: N-acetylmuramate 6-phosphate
def: "Trianion of N-acetylmuramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:]
synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-MKFCKLDKSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47968
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:58759
name: 6-phosphonatooxy-D-gluconate
def: "Trianion of 6-phospho-D-gluconic acid arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "6-O-phosphonato-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:48928
relationship: is_conjugate_base_of CHEBI:16863

[Term]
id: CHEBI:58770
name: N-acetyl-alpha-neuraminate
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:49026

[Term]
id: CHEBI:58774
name: 3-dehydro-L-gulonate 6-phosphate
synonym: "O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDUIIKXSXFDPEC-LWKDLAHASA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49039
is_a: CHEBI:33721

[Term]
id: CHEBI:58852
name: 5-deoxy-D-glucuronate
def: "Conjugate base of 5-deoxy-D-glucuronic acid." []
synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxohexanoate" RELATED [ChEBI:]
synonym: "5-deoxy-D-xylo-hexuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPITTXOWHLWIEK-IWGUZYHVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50923
is_a: CHEBI:33721

[Term]
id: CHEBI:57529
name: 17alpha-estradiol 3-glucosiduronate
def: "Conjugate base of 17alpha-estradiol 3-glucosiduronic acid." []
synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H31O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15822
is_a: CHEBI:33721

[Term]
id: CHEBI:58901
name: 2-(E)-O-feruloyl-D-galactarate(2-)
def: "Dicarboxylate anion of 2-(E)-O-feruloyl-D-galactaric acid." []
synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZRAOXRUPYISEN-MOEPPVLCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52785
is_a: CHEBI:33721

[Term]
id: CHEBI:57541
name: 2-(alpha-D-mannosyl)-D-glycerate
def: "Conjugate base of 2-(alpha-D-mannosyl)-D-glyceric acid" []
synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-mannosyl)-D-glycerate anion" RELATED [ChEBI:]
synonym: "C9H15O9" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDXCFDOPXBPUJC-SAYMMRJXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15847
is_a: CHEBI:33721

[Term]
id: CHEBI:60331
name: 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate
def: "An organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group." []
synonym: "(2R)-3-hydroxy-2-[(6-O-phosphonato-alpha-D-mannopyranosyl)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-mannosyl-6-phosphate)-D-glycerate" RELATED [ChEBI:]
synonym: "C9H14O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61001

[Term]
id: CHEBI:57544
name: 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-)
def: "Dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups." []
synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactopyranuronate" RELATED [ChEBI:]
synonym: "4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate dianion" RELATED [ChEBI:]
synonym: "C12H14O12" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-HFKJOTJWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15863
is_a: CHEBI:33721
is_a: CHEBI:28965

[Term]
id: CHEBI:57571
name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-)
def: "Dianion of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions." []
synonym: "2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWBRFVRXCBBDEH-MUODBDBBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:15931

[Term]
id: CHEBI:57569
name: 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-)
def: "Trianion of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "3-deoxy-6-O-phosphonato-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-keto-3-deoxy-6-phosphonato-D-gluconate(3-)" RELATED [ChEBI:]
synonym: "(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonatooxy)hexanoate" RELATED [ChEBI:]
synonym: "C6H8O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-WVZVXSGGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15925
is_a: CHEBI:33721

[Term]
id: CHEBI:60040
name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)
def: "Conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue." []
synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [UniProt:]
synonym: "C25H41N2O19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:17725

[Term]
id: CHEBI:57650
name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate
def: "The conjugate base of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3." []
synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate anion" RELATED [ChEBI:]
synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H44NO13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHYDXVJSMVVTCR-YWXAGLIRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16129
is_a: CHEBI:33721

[Term]
id: CHEBI:57653
name: 2-deoxy-D-gluconate
def: "The conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3." []
synonym: "(3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoate" RELATED [ChEBI:]
synonym: "2-deoxy-D-gluconate anion" RELATED [ChEBI:]
synonym: "2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PALQXFMLVVWXFD-MRKVFDINSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16138
is_a: CHEBI:33721

[Term]
id: CHEBI:57655
name: 3-dehydro-L-gulonate
def: "The conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3." []
synonym: "L-xylo-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-L-gulonate anion" RELATED [ChEBI:]
synonym: "(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate" RELATED [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16142
is_a: CHEBI:33721

[Term]
id: CHEBI:60055
name: dermatan 6'-sulfate anion
def: "Anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3." []
synonym: "dermatan 6'-sulfate" RELATED [UniProt:]
synonym: "dermatan 6'-sulfate polyanion" RELATED [ChEBI:]
synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55485
is_a: CHEBI:33721

[Term]
id: CHEBI:60059
name: dermatan anion
def: "Anionic form of dermatan arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." []
synonym: "dermatan" RELATED [UniProt:]
synonym: "dermatan polyanion" RELATED [ChEBI:]
synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4439
is_a: CHEBI:33721

[Term]
id: CHEBI:60079
name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)
def: "The conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the carboxy group on the N-acetylneuraminyl residue; major species at pH 7.3." []
synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:36508
relationship: is_conjugate_base_of CHEBI:15679

[Term]
id: CHEBI:57850
name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-)
def: "The conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3." []
synonym: "3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine anion" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [UniProt:]
synonym: "C14H20NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-ZTVLJYEESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16655
is_a: CHEBI:33721

[Term]
id: CHEBI:60086
name: lipid A oxoanion
def: "Any anion arising from deprotonation of at least one of the carboxy and/or phosphate OH groups of a lipid A derivative." []
synonym: "lipid A oxoanions" RELATED [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33721

[Term]
id: CHEBI:60085
name: phosphoethanolamine-Kdo2-lipid A(6-)
def: "Hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3." []
synonym: "phosphoethanolamine-Kdo2-lipid A hexaanion" RELATED [ChEBI:]
synonym: "phosphoethanolamine-Kdo2-lipid A" RELATED [UniProt:]
synonym: "C112H202N3O42P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSHAAWZSAOJXLM-RQBQWGHISA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:47762

[Term]
id: CHEBI:61507
name: (heptosyl)2-(KDO)2-lipid A(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." []
synonym: "(heptosyl)2-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:]
synonym: "heptosyl-heptosyl-kdo2-lipidA" RELATED [SUBMITTER:]
synonym: "C124H220N2O51P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPCMWTVGVTYIC-CFEULOSXSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:61523

[Term]
id: CHEBI:61502
name: heptosyl-(KDO)2-lipid A(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." []
synonym: "heptosyl-(KDO)2-lipid A hexaanion" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:]
synonym: "heptosyl-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:]
synonym: "C117H208N2O45P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPDZKCJEWNZSML-YOZKHJKSSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:61528

[Term]
id: CHEBI:61524
name: (KDO)2-(lauroyl)-lipid IVA(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3." []
synonym: "(KDO)2-(lauroyl)-lipid IVA hexaanion" RELATED [ChEBI:]
synonym: "lauroyl-KDO2-lipid IV (A)" RELATED [SUBMITTER:]
synonym: "(KDO)2-(lauroyl)-lipid IVA" RELATED [UniProt:]
synonym: "C96H170N2O38P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVUUYJGQIVCMIU-ZODGSCPMSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27422
is_a: CHEBI:60086

[Term]
id: CHEBI:61522
name: (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3." []
synonym: "(KDO)2-lipid A, cold adapted" RELATED [SUBMITTER:]
synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A hexaanion" RELATED [ChEBI:]
synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A" RELATED [UniProt:]
synonym: "C114H202N2O39P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMYMIWUIGJUAIZ-LSPGFKFTSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:61556

[Term]
id: CHEBI:61520
name: (KDO)2-(palmitoleoyl)-lipid IVA(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3." []
synonym: "(KDO)2-(palmitoleoyl)-lipid IVA" RELATED [UniProt:]
synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid IVA hexaanion" RELATED [ChEBI:]
synonym: "C100H176N2O38P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUGOELZTMNFFOJ-MHGVWHNGSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:61558

[Term]
id: CHEBI:61734
name: lipid IIA(3-)
def: "The lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. Major microspecies at pH 7.3." []
synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C73H136N3O26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-3/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYGQMXOPLFWYPM-ISFHUDAKSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:61735

[Term]
id: CHEBI:61997
name: glucosyl-(heptosyl)2-(KDO)2-lipid A(6-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3." []
synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A" RELATED [ChEBI:]
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:]
synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:]
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:]
synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "C130H230N2O56P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMRPQNDYTAXFNB-AXIBLZMKSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62016

[Term]
id: CHEBI:61998
name: glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A" []
synonym: "glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A octaanion" RELATED [ChEBI:]
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A octaanion" RELATED [ChEBI:]
synonym: "glucosyl-heptosyl2-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:]
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)" RELATED [ChEBI:]
synonym: "C130H229N2O59P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBPUUSBSBGYHGL-DOCZPCJQSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62017

[Term]
id: CHEBI:61999
name: glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A." []
synonym: "glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "glucosyl-heptosyl3-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:]
synonym: "C137H241N2O65P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHKUHEQURQLSFA-FIFRMGKZSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62203

[Term]
id: CHEBI:62000
name: glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A." []
synonym: "glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:]
synonym: "C137H240N2O68P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGWHDOSYAOIVFB-QZGPPVOJSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62202

[Term]
id: CHEBI:62001
name: galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A" []
synonym: "galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:]
synonym: "galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:]
synonym: "C143H250N2O73P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138-,139-,142-,143-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANYWVBWOMFKRSV-ZYKHTJCRSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62201

[Term]
id: CHEBI:62002
name: galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate." []
synonym: "galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:]
synonym: "galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:]
synonym: "C149H260N2O78P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140?,141?,142?,143?,144-,145-,148-,149-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCHCLYNSYWDAGC-PZKDYKGPSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62200

[Term]
id: CHEBI:62003
name: galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate." []
synonym: "galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:]
synonym: "galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:]
synonym: "C155H270N2O83P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNFPUONWCBGXPM-AZUGHDOASA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62199

[Term]
id: CHEBI:62004
name: lipid A-core(10-)
def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core." []
synonym: "lipid A-core" RELATED [UniProt:]
synonym: "C162H282N2O89P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEMLXOTXCUORFY-NZHZZWMVSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60086
relationship: is_conjugate_base_of CHEBI:62198

[Term]
id: CHEBI:60189
name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-)
def: "The dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid." []
synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:]
synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate dianion" RELATED [ChEBI:]
synonym: "4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:]
synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate(2-)" RELATED [ChEBI:]
synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [UniProt:]
synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate(2-)" RELATED [ChEBI:]
synonym: "C12H14O12" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-GAWNPARCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:27450

[Term]
id: CHEBI:60065
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)
def: "Conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." []
synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(<->)-ceramide" RELATED [UniProt:]
synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15681
is_a: CHEBI:33721

[Term]
id: CHEBI:60073
name: N-acylneuraminate
def: "Conjugate base of an N-acylneuraminic acid arising from deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "N-acylneuraminate cation" RELATED [ChEBI:]
synonym: "N-acylneuraminate" EXACT [UniProt:]
synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15NO9R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:16498
is_a: CHEBI:62944

[Term]
id: CHEBI:57767
name: mono(glucosyluronic acid)bilirubin(2-)
def: "Dicarboxylate anion of mono(glucosyluronic acid)bilirubin; major species at pH 7.3." []
synonym: "mono(glucosyluronic acid)bilirubin dianion" RELATED [ChEBI:]
synonym: "1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H42N4O12" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBDURHEPGRPSR-GEADQAOESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:16427

[Term]
id: CHEBI:57839
name: 3-dehydro-2-deoxy-D-gluconate
def: "The conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3." []
synonym: "2-deoxy-D-erythro-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-2-deoxy-D-gluconate(1-)" RELATED [ChEBI:]
synonym: "3-dehydro-2-deoxy-D-gluconate cation" RELATED [ChEBI:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNLFCQPCBQQMHK-XINAWCOVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16622
is_a: CHEBI:33721

[Term]
id: CHEBI:57878
name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-)
def: "Dianion of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3." []
synonym: "2-acetamido-2-deoxy-6-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJZTFINDCQRGP-ZTVLJYEESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:16735

[Term]
id: CHEBI:63267
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-)
def: "A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJZTFINDCQRGP-MUODBDBBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:63266
is_a: CHEBI:57878

[Term]
id: CHEBI:57897
name: 1-phosphonato-alpha-D-glucuronate(3-)
def: "Trianion of 1-phospho-alpha-D-glucuronic acid arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3." []
synonym: "1-phosphonato-alpha-D-glucuronate" RELATED [ChEBI:]
synonym: "1-phosphonato-alpha-D-glucuronate trianion" RELATED [ChEBI:]
synonym: "alpha-D-glucuronate 1-phosphate" RELATED [ChEBI:]
synonym: "1-O-phosphonato-alpha-D-glucuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-QIUUJYRFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16787
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:57989
name: 2-dehydro-3-deoxy-D-galactonate
def: "The conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." []
synonym: "3-deoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-galactonate(1-)" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-galactonate anion" RELATED [ChEBI:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17028
is_a: CHEBI:33721

[Term]
id: CHEBI:57990
name: 2-dehydro-3-deoxy-D-gluconate
def: "The conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3." []
synonym: "2-dehydro-3-deoxy-D-gluconate anion" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-gluconate(1-)" RELATED [ChEBI:]
synonym: "3-deoxy-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17032
is_a: CHEBI:33721
is_a: CHEBI:35179

[Term]
id: CHEBI:58008
name: 2-carboxylato-D-arabinitol(1-)
def: "The conjugate base of 2-carboxy-D-arabinitol; major species at pH 7.3." []
synonym: "2-C-(hydroxymethyl)-D-ribonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxylato-D-arabinitol anion" RELATED [ChEBI:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XONDRGRALZTVKD-ZMIZWQJLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17077
is_a: CHEBI:33721

[Term]
id: CHEBI:58041
name: heparosan N-sulfate L-iduronate polyanion
def: "A polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3." []
synonym: "poly[(1->4)-(alpha-L-idopyranosyluronate)-(1->4)-2-deoxy-2-sulfonatoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23NO13S" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17174
is_a: CHEBI:33721
is_a: CHEBI:61660

[Term]
id: CHEBI:58052
name: UDP-alpha-D-glucuronate(3-)
def: "Trianion of UDP-alpha-D-glucuronic acid arising from deprotonation of the carboxy and diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-alpha-D-glucuronate trianion" RELATED [ChEBI:]
synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17200
is_a: CHEBI:59737
is_a: CHEBI:33721

[Term]
id: CHEBI:58081
name: dTDP-D-galacturonate(3-)
def: "Trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3." []
synonym: "thymidine 5'-[3-(D-galactopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-galacturonate trianion" RELATED [ChEBI:]
synonym: "C16H21N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNUWWHMCMPDGLG-PCKFEYPISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17262
is_a: CHEBI:59737
is_a: CHEBI:33721

[Term]
id: CHEBI:58098
name: 2-dehydro-3-deoxy-D-glucarate(2-)
def: "Dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3." []
synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-glucarate dianion" RELATED [ChEBI:]
synonym: "3-deoxy-D-erythro-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-OKKQSCSOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17305
is_a: CHEBI:33721

[Term]
id: CHEBI:58118
name: L-rhamnonate
def: "The conjugate base of L-rhamnonic acid; major species at pH 7.3." []
synonym: "L-rhamnonate(1-)" RELATED [ChEBI:]
synonym: "L-rhamnonate anion" RELATED [ChEBI:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-QMKXCQHVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17357
is_a: CHEBI:33721

[Term]
id: CHEBI:58143
name: 5-dehydro-D-gluconate
def: "The conjugate base of 5-dehydro-D-gluconic acid; major species at pH 7.3." []
synonym: "D-xylo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-dehydro-D-gluconate anion" RELATED [ChEBI:]
synonym: "5-dehydro-D-gluconate(1-)" RELATED [ChEBI:]
synonym: "5-dehydro-D-gluconate" EXACT [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-MROZADKFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17426
is_a: CHEBI:33721

[Term]
id: CHEBI:58150
name: 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-)
def: "Trianion of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups; major species at pH 7.3." []
synonym: "2-deoxy-3-O-(D-glucopyranosyluronate)-6-O-sulfonato-2-(sulfonatoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine trianion" RELATED [ChEBI:]
synonym: "C12H18NO17S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRPMVGCTWVCEFA-STDISIGGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17446
is_a: CHEBI:33721
is_a: CHEBI:58958
is_a: CHEBI:61660

[Term]
id: CHEBI:58157
name: 2-O-caffeoylglucarate(2-)
def: "Dicarboxylate anion of 2-O-caffeoylglucaric acid; major species at pH 7.3." []
synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:]
synonym: "2-O-caffeoylglucarate dianion" RELATED [ChEBI:]
synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O11" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMIXKOJEIRRAJW-CDEBNWADSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17470
is_a: CHEBI:33721
is_a: CHEBI:28965

[Term]
id: CHEBI:58185
name: 2-carboxylato-D-arabinitol 1-phosphate(3-)
def: "Trianion of 2-carboxy-D-arabinitol 1-phosphate arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3." []
synonym: "2-C-[(phosphonooxy)methyl]-D-ribonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxylato-D-arabinitol 1-phosphate trianion" RELATED [ChEBI:]
synonym: "2-carboxylato-D-arabinitol 1-phosphate" RELATED [ChEBI:]
synonym: "C6H10O10P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJTMIRNFEXKGMS-ZMIZWQJLSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17541
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:58186
name: 1-phosphonato-alpha-D-galacturonate(3-)
def: "Trianion of 1-phospho-alpha-D-galacturonic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1-phosphonato-alpha-D-galacturonate trianion" RELATED [ChEBI:]
synonym: "1-phosphonato-alpha-D-galacturonate" RELATED [ChEBI:]
synonym: "D-galacturonate 1-phosphate" RELATED [ChEBI:]
synonym: "D-galacturonate 1-phosphate(3-)" RELATED [ChEBI:]
synonym: "1-O-phosphonato-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-DTEWXJGMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17543
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:58187
name: alginate
def: "The ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3." []
synonym: "(alginate)n" RELATED [ChEBI:]
synonym: "alginate anion" RELATED [ChEBI:]
synonym: "alginate" EXACT [UniProt:]
synonym: "(C12H14O12)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17548
is_a: CHEBI:33721
is_a: CHEBI:60164

[Term]
id: CHEBI:58230
name: 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-)
def: "A carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3." []
synonym: "2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronate" RELATED [IUPAC:]
synonym: "beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate" RELATED [ChEBI:]
synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate dianion" RELATED [ChEBI:]
synonym: "C12H16O13" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMNADAQGVSDVMI-CCLDAEICSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17676
is_a: CHEBI:33721
is_a: CHEBI:28965

[Term]
id: CHEBI:58233
name: UDP-L-iduronate(3-)
def: "A triply-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3." []
synonym: "UDP-L-iduronate" RELATED [ChEBI:]
synonym: "UDP-L-iduronate trianion" RELATED [ChEBI:]
synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17683
is_a: CHEBI:33721
is_a: CHEBI:59737

[Term]
id: CHEBI:58268
name: UDP-N-acetyl-beta-D-mannosaminouronate(3-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3." []
synonym: "UDP-N-acetyl-beta-D-mannosaminouronate trianion" RELATED [ChEBI:]
synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" RELATED [UniProt:]
synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-GWOJABOKSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:17783

[Term]
id: CHEBI:58287
name: heparosan-N-sulfate D-glucuronate
def: "A carbohydrate acid anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3." []
synonym: "(C12H17NO13S)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17831
is_a: CHEBI:33721

[Term]
id: CHEBI:58298
name: 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-)
def: "A triply-charged carbohydrate acid anion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." []
synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate" RELATED [ChEBI:]
synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate trianion" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:]
synonym: "3-deoxy-6-O-phosphonato-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-NQXXGFSBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17860
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:57441
name: 2,3-diketogulonate
def: "A dioxo monocarboxylic acid anion that is the conjugate base of 2,3-diketogulonic acid, and the major species at pH 7.3." []
synonym: "L-threo-hexo-2,3-diulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diketo-L-gulonate" RELATED [ChEBI:]
synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dioxo-L-gulonate(1-)" RELATED [ChEBI:]
synonym: "2,3-dioxo-L-gulonic" RELATED [ChEBI:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15622
is_a: CHEBI:35979
is_a: CHEBI:36059
is_a: CHEBI:33721

[Term]
id: CHEBI:58368
name: 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-)
def: "A carbohydrate acid anion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3." []
synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate trianion" RELATED [ChEBI:]
synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate" RELATED [ChEBI:]
synonym: "3-deoxy-8-O-phosphonato-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12O11P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTNBXJBOAIDPME-SHUUEZRQSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:18069
is_a: CHEBI:58945

[Term]
id: CHEBI:58371
name: 2-dehydro-3-deoxy-L-rhamnonate
def: "A carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3." []
synonym: "2-dehydro-3-deoxy-L-rhamnonate anion" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-L-rhamnonate" EXACT [UniProt:]
synonym: "2-dehydro-3-deoxy-L-rhamnonate(1-)" RELATED [ChEBI:]
synonym: "3,6-dideoxy-L-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18078
is_a: CHEBI:33721

[Term]
id: CHEBI:58378
name: 2-dehydro-3-deoxy-D-fuconate
def: "A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "3,6-dideoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-fuconate(1-)" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-fuconate anion" RELATED [ChEBI:]
synonym: "C6H9O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-QWWZWVQMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18104
is_a: CHEBI:33721

[Term]
id: CHEBI:58385
name: luteolin 7-O-beta-D-glucosiduronate
def: "A carbohydrate acid anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "luteolin 7-O-beta-D-glucosiduronate anion" RELATED [ChEBI:]
synonym: "luteolin 7-O-beta-D-glucosiduronate(1-)" RELATED [ChEBI:]
synonym: "C21H17O12" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18128
is_a: CHEBI:33721

[Term]
id: CHEBI:58388
name: heparan sulfate alpha-D-glucosaminide polyanion
def: "A carbohydrate acid anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3." []
synonym: "C6H12NO5(C12H15NO18S3)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18137
is_a: CHEBI:33721
is_a: CHEBI:61660

[Term]
id: CHEBI:58394
name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate
def: "A carbohydrate acid anion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3." []
synonym: "3-deoxy-D-arabino-2-heptulosonate 7-phosphate" RELATED [ChEBI:]
synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate anion" RELATED [ChEBI:]
synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-D-erythro-hept-2-ulosonate 7-phosphate" RELATED [ChEBI:]
synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate(1-)" RELATED [ChEBI:]
synonym: "C7H10O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJWIPEXIFFQAQZ-PUFIMZNGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18150
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:61038
name: fondaparinux(10-)
def: "The carbohydrate acid anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux." []
synonym: "methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H43N3O49S8" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KANJSNBRCNMZMV-ABRZTLGGSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61033

[Term]
id: CHEBI:61283
name: baicalin(1-)
def: "The carbohydrate acid anion that is the conjugate base of baicalin." []
synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "baicalin" RELATED [UniProt:]
synonym: "baicalein 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate" RELATED [JCBN:]
synonym: "5,6,7-trihydroxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "C21H17O11" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:2981

[Term]
id: CHEBI:61284
name: scutellarin(1-)
def: "The carbohydrate acid anion that is the conjugate base of scutellarin." []
synonym: "scutellarein 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "scutellarin" RELATED [UniProt:]
synonym: "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H17O12" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61278

[Term]
id: CHEBI:61285
name: wogonin 7-O-beta-D-glucuronate
def: "The carbohydrate acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide." []
synonym: "5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "C22H19O11" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61282

[Term]
id: CHEBI:61496
name: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)
def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3." []
synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose" RELATED [SUBMITTER:]
synonym: "lipid III" RELATED [SUBMITTER:]
synonym: "ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol" RELATED [SUBMITTER:]
synonym: "ManNAcA-GlcNAc-Fuc4NAc-PP-lipid" RELATED [SUBMITTER:]
synonym: "4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C55-PP-GlcNAc-ManNAcA-Fuc4NAc" RELATED [SUBMITTER:]
synonym: "C79H126N3O22P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSONHUYFSWYIME-QSIPGKSISA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61533

[Term]
id: CHEBI:61495
name: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-)
def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3." []
synonym: "beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid II(3-)" RELATED [SUBMITTER:]
synonym: "C55-PP-GlcNAc-ManNAcA(3-)" RELATED [SUBMITTER:]
synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)" RELATED [ChEBI:]
synonym: "beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate(3-)" RELATED [SUBMITTER:]
synonym: "ManNAcA-GlcNAc-PP-lipid(3-)" RELATED [SUBMITTER:]
synonym: "ManNAcA-GlcNAc-pyrophosphorylundecaprenol(3-)" RELATED [SUBMITTER:]
synonym: "C71H113N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGGGNUSEBUZFTR-YETNCWQZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61561

[Term]
id: CHEBI:61674
name: oroxylin A 7-O-beta-D-glucuronate
def: "The carbohydrate acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide." []
synonym: "5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oroxylin 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:]
synonym: "C22H19O11" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-1/t16-,17-,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61670

[Term]
id: CHEBI:61698
name: L-ascorbate 6-phosphate(3-)
def: "The carbohydrate acid anion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3." []
synonym: "L-ascorbate-6-phosphate" RELATED [ChEBI:]
synonym: "(2S)-2-[(2R)-4-hydroxy-3-oxido-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ascorbate 6-phosphate" RELATED [ChEBI:]
synonym: "L-ascorbate 6-phosphate" RELATED [UniProt:]
synonym: "L-ascorbate-6-phosphate(3-)" RELATED [ChEBI:]
synonym: "C6H6O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIENGQUGHPTFGC-JLAZNSOCSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61701

[Term]
id: CHEBI:61757
name: beta-L-Ara4N-(KDO)2-lipid IVA(4-)
def: "The carbohydrate acid anion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3." []
synonym: "C89H159N3O40P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVGFRSPDCVBFZ-FMIAHSSQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:61755
is_a: CHEBI:58945

[Term]
id: CHEBI:62196
name: polysaccharide acid oxoanion
def: "A carbohydrate acid anion arising from deprotonation of one or more oxoacid OH groups of any polysaccharide acid." []
synonym: "polysaccharide acid anions" RELATED [ChEBI:]
synonym: "polysaccharide acid anion" RELATED [ChEBI:]
synonym: "polysaccharide acid oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:62063
name: chondroitin sulfate E anion
def: "A polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin sulfate E; major species at pH 7.3." []
synonym: "chondroitin-4,6-disulfate" RELATED [UniProt:]
synonym: "chondroitin sulfate E polyanion" RELATED [ChEBI:]
synonym: "[chondroitin]-4,6-disulfate anion" RELATED [SUBMITTER:]
synonym: "chondroitin 4',6'-disulfate anion" RELATED [SUBMITTER:]
synonym: "(C14H18NO17S2)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52562
is_a: CHEBI:62196

[Term]
id: CHEBI:62065
name: chondroitin 6'-sulfate anion
def: "A polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3." []
synonym: "chondroitin 6'-sulfate polyanion" RELATED [ChEBI:]
synonym: "chondroitin sulfate C anion" RELATED [SUBMITTER:]
synonym: "chondroitin sulfate C polyanion" RELATED [ChEBI:]
synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18296
is_a: CHEBI:62196

[Term]
id: CHEBI:62245
name: UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-)
def: "A triply-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3." []
synonym: "UDP-2-acetamido-3-azaniumyl-2,3-dideoxy-alpha-D-glucuronate(2-)" RELATED [ChEBI:]
synonym: "(2S,3S,4R,5R,6R)-5-(acetylamino)-4-ammonio-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3-hydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:]
synonym: "UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate" RELATED [UniProt:]
synonym: "UDP-GlcNAc3NA(2-)" RELATED [ChEBI:]
synonym: "C17H24N4O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRAQYLXLCYIZBB-HHKCBAECSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62410

[Term]
id: CHEBI:62250
name: UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-)
def: "A triply-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3." []
synonym: "UDP-alpha-GlcNAc(3keto)A(3-)" RELATED [ChEBI:]
synonym: "UDP-3-keto-alpha-D-GlcNAcA (3-)" RELATED [SUBMITTER:]
synonym: "UDP-GlcNAc(3keto)A(3-)" RELATED [SUBMITTER:]
synonym: "C17H20N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQYJGWJSECSVLP-AZKAKUJRSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62424

[Term]
id: CHEBI:62441
name: soyasapogenol B 3-O-beta-glucuronate
def: "A carbohydrate acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide." []
synonym: "soyasapogenol B 3-O-beta-glucuronide(1-)" RELATED [ChEBI:]
synonym: "soyasapogenol B 3-O-beta-glucuronate" EXACT [UniProt:]
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H57O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NARQRJFIZNOSJV-JIHAXZPOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62439

[Term]
id: CHEBI:62443
name: soyasapogenol A 3-O-beta-glucuronate
def: "A carbohydrate acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide." []
synonym: "soyasapogenol A 3-O-beta-glucuronide(1-)" RELATED [ChEBI:]
synonym: "(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "soyasapogenol A 3-O-beta-glucuronate" EXACT [UniProt:]
synonym: "C36H57O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZJIMKNMPZTDKL-KYCUXGCASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62442

[Term]
id: CHEBI:62446
name: soyasapogenol E 3-O-beta-glucuronate
def: "A carbohydrate acid anion that results from the removal of a proton from the carboxy group of soyasapogenol E 3-O-beta-glucuronide." []
synonym: "soyasapogenol E 3-O-beta-glucuronate" EXACT [UniProt:]
synonym: "soyasapogenol E 3-O-beta-glucuronide(1-)" RELATED [ChEBI:]
synonym: "(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H55O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBJRVPYJFXDQDY-YHYIZMBSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62445

[Term]
id: CHEBI:62600
name: 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-)
def: "A carbohydrate acid anion that is obtained by removal of a proton from the carboxyl and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3." []
synonym: "2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucosyl)-3-O-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate(3-)" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucosyl)-3-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate(3-)" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucosyl)-3-phospho-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glycerate" RELATED [UniProt:]
synonym: "C9H14O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJDBNSZFZDWPFL-CECBSOHTSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62601

[Term]
id: CHEBI:62602
name: 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-)
def: "A carbohydrate acid anion that is obtained by removal of a proton from the carboxyl and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3." []
synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-)" RELATED [ChEBI:]
synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glycerate" RELATED [UniProt:]
synonym: "2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate(3-)" RELATED [ChEBI:]
synonym: "2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylglucosylglycerate" RELATED [ChEBI:]
synonym: "C15H24O17P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGKAZLJSKYSZED-MQZSKFSESA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62603

[Term]
id: CHEBI:62911
name: soyasaponin III(1-)
def: "The carbohydrate acid anion formed from soyasaponin III. It is the major microspecies present at pH 7.3." []
synonym: "soyasaponin III" RELATED [UniProt:]
synonym: "C42H67O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKIHRVKXRCAJFQ-AHBDIROXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:62867
is_a: CHEBI:33721

[Term]
id: CHEBI:62916
name: soyasaponin I(1-)
def: "The carbohydrate acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3." []
synonym: "soyasaponin I" RELATED [UniProt:]
synonym: "C48H77O18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:9211

[Term]
id: CHEBI:62944
name: sialic acid anion
def: "A carbohydrate acid anion that is the conjugate base of a sialic acid, formed by deprotonation of the carboxy group." []
synonym: "sialic acid anions" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:26667
is_a: CHEBI:33721

[Term]
id: CHEBI:63254
name: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)
def: "A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3." []
synonym: "beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)" RELATED [ChEBI:]
synonym: "beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [UniProt:]
synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)" RELATED [ChEBI:]
synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose(1-)" RELATED [ChEBI:]
synonym: "C24H37O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMDPLHPAGLYHCI-DPADXCMISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:62763

[Term]
id: CHEBI:63263
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-)
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc." []
synonym: "C14H20NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-MUODBDBBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:46280
is_a: CHEBI:33721

[Term]
id: CHEBI:63274
name: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-)
def: "A organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3." []
synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEUCJYOQJTZLFJ-RBCDGZSOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:33721
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:63271

[Term]
id: CHEBI:63278
name: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-)
def: "An organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group." []
synonym: "4-deoxy-2-O-sulfonato-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O9S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFKZEQZRFIPKIF-UCORVYFPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:63275
is_a: CHEBI:58958

[Term]
id: CHEBI:63280
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-)
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc." []
synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc(1)" RELATED [ChEBI:]
synonym: "C14H20NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:63279

[Term]
id: CHEBI:63282
name: pseudaminate
def: "A carbohydrate acid anion that is the conjugate base of pseudaminic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "pseudaminate(1-)" RELATED [ChEBI:]
synonym: "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudaminate anion" RELATED [ChEBI:]
synonym: "5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate" RELATED [IUPAC:]
synonym: "pseudaminate" EXACT [UniProt:]
synonym: "C13H21N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJOSXOOPEBJBMC-LJRWBPDUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33721
relationship: is_conjugate_base_of CHEBI:63281

[Term]
id: CHEBI:35693
name: dicarboxylic acid anion
synonym: "dicarboxylic acid anion" EXACT [ChEBI:]
synonym: "dicarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:35695
name: dicarboxylic acid monoanion
synonym: "dicarboxylic acid monoanions" RELATED [ChEBI:]
is_a: CHEBI:35693

[Term]
id: CHEBI:35694
name: cyclobutane-1,1-dicarboxylate(1-)
def: "A dicarboxylic acid monoanion that has formula C6H7O4." []
synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcbdca(-)" RELATED [ChEBI:]
synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI:]
synonym: "Hcbdca" RELATED [IUPAC:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:35690
relationship: is_conjugate_base_of CHEBI:35691

[Term]
id: CHEBI:35907
name: glutarate(1-)
alt_id: CHEBI:35906
alt_id: CHEBI:30922
def: "A dicarboxylic acid monoanion that has formula C5H7O4." []
synonym: "4-carboxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen glutarate" RELATED [ChEBI:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:30921
is_a: CHEBI:35695

[Term]
id: CHEBI:35908
name: glutaramate
def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid." []
synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carbamoylbutyrate" RELATED [ChEBI:]
synonym: "4-carbamoylbutanoate" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTFMAONWNTUZEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24326
is_a: CHEBI:37622
is_a: CHEBI:35757

[Term]
id: CHEBI:16769
name: 2-oxoglutaramate
alt_id: CHEBI:11637
alt_id: CHEBI:19746
def: "A 2-oxo monocarboxylic acid anion that has formula C5H6NO4." []
synonym: "alpha-ketoglutaramate" RELATED [ChemIDplus:]
synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:30882

[Term]
id: CHEBI:17738
name: N-methyl-2-oxoglutaramate
alt_id: CHEBI:21749
alt_id: CHEBI:12515
def: "A 2-oxo monocarboxylic acid anion that has formula C6H8NO4." []
synonym: "5-(methylamino)-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO4" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOIJYNHJLPUMNX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:37041

[Term]
id: CHEBI:27467
name: 4-oxoglutaramate
alt_id: CHEBI:20466
def: "A 4-oxo monocarboxylic acid anion that has formula C5H6NO4." []
synonym: "5-amino-4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ketoglutaramate" RELATED [ChEBI:]
synonym: "C5H6NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGKYJAWJZICPEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35974
relationship: is_conjugate_base_of CHEBI:30883

[Term]
id: CHEBI:30916
name: 2-oxoglutarate(1-)
def: "A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid." []
synonym: "2-ketoglutarate" RELATED [ChEBI:]
synonym: "4-carboxy-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16810
relationship: is_conjugate_base_of CHEBI:30915
is_a: CHEBI:35695

[Term]
id: CHEBI:36148
name: 4-hydroxy-2-oxoglutarate(1-)
def: "A dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation." []
synonym: "hydrogen 2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-4-hydroxyglutarate(1-)" RELATED [ChEBI:]
synonym: "4-hydroxy-2-ketoglutarate(1-)" RELATED [ChEBI:]
synonym: "2-keto-4-hydroxyglutarate(1-)" RELATED [ChEBI:]
synonym: "C5H5O6" RELATED FORMULA [ChEBI:]
synonym: "[H+].OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17742
relationship: is_conjugate_base_of CHEBI:30923
is_a: CHEBI:35695

[Term]
id: CHEBI:36149
name: 2-hydroxyglutarate(1-)
def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid." []
synonym: "hydrogen 2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O5" RELATED FORMULA [ChEBI:]
synonym: "[H+].OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17084
relationship: is_conjugate_acid_of CHEBI:11596
is_a: CHEBI:35695

[Term]
id: CHEBI:30920
name: 3-hydroxy-3-methylglutarate(1-)
def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." []
synonym: "4-carboxy-3-hydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O5" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17325
relationship: is_conjugate_base_of CHEBI:16831
is_a: CHEBI:35695

[Term]
id: CHEBI:17774
name: pimelate(1-)
alt_id: CHEBI:20708
alt_id: CHEBI:12209
alt_id: CHEBI:2175
def: "A dicarboxylic acid monoanion that has formula C7H11O4." []
synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen pimelate" RELATED [ChEBI:]
synonym: "Pimelate" RELATED [KEGG COMPOUND:]
synonym: "C7H11O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:36165
relationship: is_conjugate_base_of CHEBI:30531

[Term]
id: CHEBI:36462
name: glutaconate(1-)
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:36134
relationship: is_conjugate_base_of CHEBI:24309

[Term]
id: CHEBI:36461
name: (E)-glutaconate(1-)
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15670
relationship: is_conjugate_acid_of CHEBI:36460
is_a: CHEBI:36462

[Term]
id: CHEBI:36501
name: (2Z,4Z)-5-carboxypenta-2,4-dienoate
def: "A dicarboxylic acid monoanion that has formula C6H5O4." []
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:16508
relationship: is_conjugate_acid_of CHEBI:32379

[Term]
id: CHEBI:36502
name: (2E,4E)-5-carboxypenta-2,4-dienoate
def: "A dicarboxylic acid monoanion that has formula C6H5O4." []
synonym: "(2E,4E)-5-carboxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:27036
relationship: is_conjugate_acid_of CHEBI:27035

[Term]
id: CHEBI:36504
name: 5-carboxypenta-2,4-dienoate
def: "A dicarboxylic acid monoanion that has formula C6H5O4." []
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C(O)=O)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:38407
relationship: is_conjugate_acid_of CHEBI:36157

[Term]
id: CHEBI:36531
name: (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate
def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." []
synonym: "(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
is_a: CHEBI:38427

[Term]
id: CHEBI:19283
name: diphenate(1-)
def: "A dicarboxylic acid monoanion that has formula C14H9O4." []
synonym: "2'-carboxy-[1,1'-biphenyl]-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-carboxybiphenyl-2-carboxylate" RELATED [IUPAC:]
synonym: "C14H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:23836
relationship: is_conjugate_base_of CHEBI:23837
is_a: CHEBI:35695

[Term]
id: CHEBI:37155
name: hydrogen butenedioate
def: "A dicarboxylic acid monoanion that has formula C4H3O4." []
synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxyacrylate" RELATED [IUPAC:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:22958
relationship: is_conjugate_acid_of CHEBI:36180

[Term]
id: CHEBI:37154
name: fumarate(1-)
def: "A hydrogen butenedioate that has formula C4H3O4." []
synonym: "hydrogen fumarate" RELATED [ChEBI:]
synonym: "(2E)-3-carboxyacrylate" RELATED [IUPAC:]
synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37155
relationship: is_conjugate_base_of CHEBI:18012
relationship: is_conjugate_acid_of CHEBI:29806

[Term]
id: CHEBI:37156
name: maleate(1-)
def: "A hydrogen butenedioate that has formula C4H3O4." []
synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hmale" RELATED [IUPAC:]
synonym: "(2Z)-3-carboxyacrylate" RELATED [IUPAC:]
synonym: "hydrogen maleate" RELATED [ChEBI:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37155
relationship: is_conjugate_base_of CHEBI:18300
relationship: is_conjugate_acid_of CHEBI:30780

[Term]
id: CHEBI:38708
name: thiomalate(1-)
synonym: "C4H5O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:38705
relationship: is_conjugate_acid_of CHEBI:38710

[Term]
id: CHEBI:38707
name: 3-carboxy-3-mercaptopropanoate
def: "A thiomalate(1-) that has formula C4H5O4S." []
synonym: "3-carboxy-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(S)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38708

[Term]
id: CHEBI:38709
name: 1,2-dicarboxyethanethiolate
def: "A thiomalate(1-) that has formula C4H5O4S." []
synonym: "1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC([S-])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38708

[Term]
id: CHEBI:46827
name: carboxypyridinecarboxylate
synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen pyridinedicarboxylate" RELATED [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35695

[Term]
id: CHEBI:46828
name: quinolinate(1-)
def: "A carboxypyridinecarboxylate that has formula C7H4NO4." []
synonym: "hydrogen pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "[H+].[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_acid_of CHEBI:29959
relationship: is_conjugate_base_of CHEBI:16675

[Term]
id: CHEBI:46832
name: 3-carboxypyridine-2-carboxylate
def: "A quinolinate(1-) that has formula C7H4NO4." []
synonym: "3-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46828

[Term]
id: CHEBI:46833
name: 2-carboxypyridine-3-carboxylate
def: "A quinolinate(1-) that has formula C7H4NO4." []
synonym: "2-carboxynicotinate" RELATED [ChEBI:]
synonym: "2-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ncccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46828

[Term]
id: CHEBI:46835
name: dipicolinate(1-)
def: "A carboxypyridinecarboxylate that has formula C7H4NO4." []
synonym: "6-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen pyridine-2,6-dicarboxylate" RELATED [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_acid_of CHEBI:36167
relationship: is_conjugate_base_of CHEBI:46837

[Term]
id: CHEBI:46841
name: lutidinate(1-)
synonym: "hydrogen pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_acid_of CHEBI:46839
relationship: is_conjugate_base_of CHEBI:44737

[Term]
id: CHEBI:46840
name: 2-carboxypyridine-4-carboxylate
def: "A lutidinate(1-) that has formula C7H4NO4." []
synonym: "2-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxyisonicotinate" RELATED [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(ccn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46841

[Term]
id: CHEBI:46843
name: 4-carboxypyridine-2-carboxylate
def: "A lutidinate(1-) that has formula C7H4NO4." []
synonym: "4-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46841

[Term]
id: CHEBI:46862
name: cinchomeronate(1-)
synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen cinchomeronate" RELATED [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_base_of CHEBI:46860
relationship: is_conjugate_acid_of CHEBI:46861

[Term]
id: CHEBI:46863
name: 4-carboxypyridine-3-carboxylate
def: "A cinchomeronate(1-) that has formula C7H4NO4." []
synonym: "4-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxynicotinate" RELATED [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46862

[Term]
id: CHEBI:46864
name: 3-carboxypyridine-4-carboxylate
def: "A cinchomeronate(1-) that has formula C7H4NO4." []
synonym: "3-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxyisonicotinate" RELATED [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cnccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46862

[Term]
id: CHEBI:46870
name: isocinchomeronate(1-)
synonym: "hydrogen isocinchomeronate" RELATED [ChEBI:]
synonym: "hydrogen pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_base_of CHEBI:46865
relationship: is_conjugate_acid_of CHEBI:46871

[Term]
id: CHEBI:46872
name: 5-carboxypyridine-2-carboxylate
def: "An isocinchomeronate(1-) that has formula C7H4NO4." []
synonym: "5-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46870

[Term]
id: CHEBI:46873
name: 6-carboxypyridine-3-carboxylate
def: "An isocinchomeronate(1-) that has formula C7H4NO4." []
synonym: "6-carboxynicotinate" RELATED [IUPAC:]
synonym: "2-carboxypyridine-5-carboxylate" RELATED [ChEBI:]
synonym: "6-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46870

[Term]
id: CHEBI:46878
name: dinicotinate(1-)
def: "A carboxypyridinecarboxylate that has formula C7H4NO4." []
synonym: "5-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-carboxynicotinate" RELATED [IUPAC:]
synonym: "hydrogen dinicotinate" RELATED [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46827
relationship: is_conjugate_base_of CHEBI:46875
relationship: is_conjugate_acid_of CHEBI:46877

[Term]
id: CHEBI:46904
name: oxalate(1-)
def: "A dicarboxylic acid monoanion that has formula C2HO4." []
synonym: "Hox" RELATED [IUPAC:]
synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen ethanedioate" RELATED [IUPAC:]
synonym: "hydrogen oxalate" RELATED [ChEBI:]
synonym: "C2HO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:30623
relationship: is_conjugate_base_of CHEBI:16995

[Term]
id: CHEBI:30833
name: adipate(1-)
def: "A dicarboxylic acid monoanion that has formula C6H9O4." []
synonym: "hexanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:]
synonym: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen adipate" RELATED [ChEBI:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30832
relationship: is_conjugate_acid_of CHEBI:17128

[Term]
id: CHEBI:30861
name: methylmalonate(1-)
def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid." []
synonym: "2-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30860
relationship: is_conjugate_acid_of CHEBI:17453

[Term]
id: CHEBI:30844
name: hydroxymalonate(1-)
def: "A dicarboxylic acid monoanion that has formula C3H3O5." []
synonym: "carboxy(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O5" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:17649
relationship: is_conjugate_base_of CHEBI:16513

[Term]
id: CHEBI:30795
name: malonate(1-)
def: "A dicarboxylic acid monoanion that has formula C3H3O4." []
synonym: "HOOC-CH2-COO(-)" RELATED [ChEBI:]
synonym: "Malonic acid, conjugate base" RELATED [NIST Chemistry WebBook:]
synonym: "Hmalo" RELATED [IUPAC:]
synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30794
relationship: is_conjugate_acid_of CHEBI:15792

[Term]
id: CHEBI:30843
name: oxomalonate(1-)
def: "A dicarboxylic acid monoanion that has formula C3HO5." []
synonym: "carboxy(oxo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3HO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30842
relationship: is_conjugate_acid_of CHEBI:17121

[Term]
id: CHEBI:58957
name: carboxylatoacetyl group
def: "The substituent group formed from malonate(1-) ion." []
synonym: "C3H2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:30804
name: isophthalate(1-)
def: "A dicarboxylic acid monoanion that has formula C8H5O4." []
synonym: "3-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen isophthalate" RELATED [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30802
relationship: is_conjugate_acid_of CHEBI:30803

[Term]
id: CHEBI:30779
name: succinate(1-)
def: "A dicarboxylic acid monoanion that has formula C4H5O4." []
synonym: "HOOC-CH2-CH2-COO(-)" RELATED [ChEBI:]
synonym: "hydrogen succinate" RELATED [ChEBI:]
synonym: "Butanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:]
synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:30031
relationship: is_conjugate_base_of CHEBI:15741

[Term]
id: CHEBI:30801
name: terephthalate(1-)
def: "A dicarboxylic acid monoanion that has formula C8H5O4." []
synonym: "hydrogen terephthalate" RELATED [ChEBI:]
synonym: "4-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:15702
relationship: is_conjugate_acid_of CHEBI:30043

[Term]
id: CHEBI:50680
name: methotrexate(1-)
def: "A dicarboxylic acid monoanion that has formula C20H21N8O5." []
synonym: "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21N8O5" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:44185
relationship: is_conjugate_acid_of CHEBI:50681

[Term]
id: CHEBI:58948
name: aryl(methyl)malonate(1-)
def: "The monoanion formed by loss of a carboxylate proton from an aryl(methyl)malonic acid." []
synonym: "C4H4O4R" RELATED FORMULA [ChEBI:]
synonym: "CC([*])(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:15849
relationship: is_conjugate_acid_of CHEBI:57542

[Term]
id: CHEBI:58767
name: N-acetyl-LL-2,6-diaminopimelate(1-)
def: "Conjugate base of N-acetyl-LL-2,6-diaminopimelic acid." []
synonym: "(2S,6S)-2-acetamido-6-azaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYVLWJXMCBZDRL-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49004
is_a: CHEBI:35695

[Term]
id: CHEBI:58792
name: 2-azaniumyl-2-deoxyisochorismate
def: "Conjugate base of 2-amino-2-deoxyisochorismic acid." []
synonym: "(2S)-2-amino-4-deoxychorismate" RELATED [UniProt:]
synonym: "(5S,6S)-6-azaniumyl-5-[(1-carboxylatoethenyl)oxy]cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKLGKGPAZUNROU-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49197
is_a: CHEBI:35695

[Term]
id: CHEBI:59512
name: cilastatin(1-)
def: "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin." []
synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:]
synonym: "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cilastatin anion" RELATED [ChEBI:]
synonym: "C16H25N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:3697

[Term]
id: CHEBI:15602
name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate
alt_id: CHEBI:18545
alt_id: CHEBI:10865
alt_id: CHEBI:186
def: "A dicarboxylic acid monoanion that has formula C8H14NO4." []
synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(1R)-1-carboxyethyl]-L-norvalinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate" RELATED [ChEBI:]
synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [ChEBI:]
synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [UniProt:]
synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" RELATED [KEGG COMPOUND:]
synonym: "C8H14NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49259
is_a: CHEBI:35695

[Term]
id: CHEBI:59774
name: cromoglycate(1-)
def: "The monocarboxylate anion of cromoglycic acid." []
synonym: "C23H15O11" RELATED FORMULA [ChEBI:]
synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:59773
relationship: is_conjugate_acid_of CHEBI:59039

[Term]
id: CHEBI:58406
name: 4-amino-4-deoxychorismate(1-)
def: "A dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid." []
synonym: "(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18198
relationship: is_conjugate_acid_of CHEBI:35181
is_a: CHEBI:35695

[Term]
id: CHEBI:6331
name: erythro-4-hydroxy-L-glutamate(1-)
def: "A dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid." []
synonym: "(2S,4R)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:]
synonym: "erythro-4-hydroxy-L-glutamate" RELATED [UniProt:]
synonym: "(4S)-4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-STHAYSLISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35695
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:21285

[Term]
id: CHEBI:28965
name: dicarboxylic acid dianion
alt_id: CHEBI:23689
alt_id: CHEBI:38711
alt_id: CHEBI:23688
synonym: "dicarboxylates" RELATED [ChEBI:]
synonym: "dicarboxylates" RELATED [ChEBI:]
synonym: "dicarboxylic acid dianions" RELATED [ChEBI:]
synonym: "dicarboxylic acid dianion" EXACT [ChEBI:]
synonym: "dicarboxylate" RELATED [ChEBI:]
is_a: CHEBI:35693
is_a: CHEBI:38716

[Term]
id: CHEBI:61509
name: N-acetyl-L-2-aminoadipate(2-)
def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3." []
synonym: "N-acetyl-L-2-aminoadipate dianion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamidohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-acetyl-L-aminoadipate" RELATED [SUBMITTER:]
synonym: "N-acetyl-L-2-aminoadipate" RELATED [UniProt:]
synonym: "C8H11NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTTGAAZKBNZDCZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31885
is_a: CHEBI:59874
is_a: CHEBI:28965

[Term]
id: CHEBI:15775
name: 3-oxoadipate(2-)
alt_id: CHEBI:1631
alt_id: CHEBI:11870
alt_id: CHEBI:20162
def: "A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid." []
synonym: "3-oxoadipate" RELATED [UniProt:]
synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxoadipate" RELATED [KEGG COMPOUND:]
synonym: "3-Keto-adipate" RELATED [KEGG COMPOUND:]
synonym: "C6H6O5" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37440
is_a: CHEBI:28965

[Term]
id: CHEBI:11408
name: 2,3,4,5-tetrahydrodipicolinate(2-)
def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid." []
synonym: "2,3,4,5-tetrahydrodipicolinate" RELATED [UniProt:]
synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32976
is_a: CHEBI:28965

[Term]
id: CHEBI:16845
name: (S)-2,3,4,5-tetrahydrodipicolinate(2-)
alt_id: CHEBI:21189
alt_id: CHEBI:6152
alt_id: CHEBI:13042
def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." []
synonym: "(S)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:]
synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IUBMB:]
synonym: "L-2,3,4,5-Tetrahydrodipicolinate" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:864
is_a: CHEBI:11408

[Term]
id: CHEBI:10965
name: (R)-2,3,4,5-tetrahydrodipicolinate(2-)
def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." []
synonym: "(R)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:]
synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [UniProt:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11408

[Term]
id: CHEBI:16967
name: (Z)-5-oxohex-2-enedioate
alt_id: CHEBI:18817
alt_id: CHEBI:12416
alt_id: CHEBI:12038
def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid." []
synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:]
synonym: "gamma-oxalocrotonate" RELATED [ChEBI:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:32808

[Term]
id: CHEBI:32813
name: N-amidino-L-aspartate(2-)
alt_id: CHEBI:21669
alt_id: CHEBI:12488
def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid." []
synonym: "N-amidino-L-aspartate dianion" RELATED [ChEBI:]
synonym: "N-amidino-L-aspartate" RELATED [ChEBI:]
synonym: "(2S)-2-carbamimidamidobutanedioate" RELATED [IUPAC:]
synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:24436
relationship: is_conjugate_base_of CHEBI:17072

[Term]
id: CHEBI:14148
name: dihydrodipicolinate(2-)
def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any dihydrodipicolinic acid." []
synonym: "dihydrodipicolinate" RELATED [UniProt:]
is_a: CHEBI:28965

[Term]
id: CHEBI:11421
name: 2,3-dihydrodipicolinate(2-)
def: "A dihydrodipicolinate(2-) that has formula C7H5NO4." []
synonym: "2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14148
relationship: is_conjugate_base_of CHEBI:48052

[Term]
id: CHEBI:30620
name: (S)-2,3-dihydrodipicolinate(2-)
alt_id: CHEBI:23739
alt_id: CHEBI:19312
def: "A 2,3-dihydrodipicolinate(2-) that has formula C7H5NO4." []
synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydropyridine-2,6-dicarboxylate" RELATED [IUBMB:]
synonym: "(S)-2,3-dihydrodipicolinate" RELATED [UniProt:]
synonym: "L-2,3-Dihydrodipicolinate" RELATED [KEGG COMPOUND:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11421
relationship: is_conjugate_base_of CHEBI:18042

[Term]
id: CHEBI:15592
name: 3-isopropylmalate(2-)
alt_id: CHEBI:11843
alt_id: CHEBI:20094
alt_id: CHEBI:11760
def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid." []
synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35114
is_a: CHEBI:28965

[Term]
id: CHEBI:35121
name: (2R,3S)-3-isopropylmalate(2-)
alt_id: CHEBI:35120
alt_id: CHEBI:1565
def: "A 3-isopropylmalate(2-) that has formula C7H10O5." []
synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:]
synonym: "(2R,3S)-3-Isopropylmalate" RELATED [KEGG COMPOUND:]
synonym: "2-D-threo-Hydroxy-3-carboxy-isocaproate" RELATED [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43468
is_a: CHEBI:15592

[Term]
id: CHEBI:16338
name: 4-hydroxy-L-glutamate(2-)
alt_id: CHEBI:11998
alt_id: CHEBI:20389
def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid." []
synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-hydroxypentanedioate" RELATED [IUPAC:]
synonym: "C5H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32812
is_a: CHEBI:59814
is_a: CHEBI:28965

[Term]
id: CHEBI:16923
name: N-formyl-L-aspartate(2-)
alt_id: CHEBI:21708
alt_id: CHEBI:12503
def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid." []
synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:48429

[Term]
id: CHEBI:16953
name: N-acetyl-L-aspartate(2-)
alt_id: CHEBI:7149
alt_id: CHEBI:21546
alt_id: CHEBI:12574
def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid." []
synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(acetylamino)succinate" RELATED [ChEBI:]
synonym: "N-Acetyl-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:21547

[Term]
id: CHEBI:17503
name: N-acyl-D-glutamates(2-)
alt_id: CHEBI:12478
alt_id: CHEBI:7228
def: "A doubly-charged N-acyl-D-alpha-amino acid anion resulting from removal of protons from both carboxy groups of any N-acyl-D-glutamic acid." []
synonym: "N-acyl-D-glutamate(2-)" RELATED [ChEBI:]
synonym: "N-Acyl-D-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C6H6NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49084
is_a: CHEBI:28965
is_a: CHEBI:59876

[Term]
id: CHEBI:17652
name: 3-hydroxy-L-glutamate(2-)
alt_id: CHEBI:11822
alt_id: CHEBI:20053
def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid." []
synonym: "(2S)-2-amino-3-hydroxypentanedioate" RELATED [IUPAC:]
synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32810
is_a: CHEBI:59814
is_a: CHEBI:28965

[Term]
id: CHEBI:17684
name: N-formyl-L-glutamate(2-)
alt_id: CHEBI:21710
alt_id: CHEBI:12504
def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid." []
synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(formylamino)pentanedioate" RELATED [IUPAC:]
synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:48309

[Term]
id: CHEBI:18034
name: 4-fumarylacetoacetate(2-)
alt_id: CHEBI:11988
alt_id: CHEBI:20368
def: "A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid." []
synonym: "4-fumarylacetoacetate" RELATED [ChEBI:]
synonym: "4-fumarylacetoacetate dianion" RELATED [ChEBI:]
synonym: "fumarylacetoacetate" RELATED [UM-BBD:]
synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30907

[Term]
id: CHEBI:18317
name: N-acetyl-LL-2,6-diaminopimelate(2-)
alt_id: CHEBI:21875
alt_id: CHEBI:12578
def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid." []
synonym: "N6-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N(2)-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:]
synonym: "N(6)-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:]
synonym: "N(6)-acetyl-L-2,6-diaminoheptanedioate" RELATED [MetaCyc:]
synonym: "N2-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-LL-2,6-diaminopimelate" RELATED [ChEBI:]
synonym: "N2-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-LL-2,6-diaminoheptanedioate" RELATED [ChEBI:]
synonym: "N6-acetyl-L,L-2,6-diaminopimelate" RELATED [MetaCyc:]
synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-L,L-DAP" RELATED [MetaCyc:]
synonym: "N6-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N6-acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:]
synonym: "N-acetyl-L,L-2,6-diaminopimelate" RELATED [MetaCyc:]
synonym: "N-acetyl-L,L-2,6-diaminoheptanedioate" RELATED [MetaCyc:]
synonym: "C9H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:49004

[Term]
id: CHEBI:27040
name: trans-2-carboxybenzylidenepyruvate(2-)
def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid." []
synonym: "(E)-2-carboxybenzalpyruvate" RELATED [ChEBI:]
synonym: "trans-2-carboxybenzylidenepyruvate dianion" RELATED [ChEBI:]
synonym: "trans-2-carboxybenzalpyruvate" RELATED [ChEBI:]
synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:]
synonym: "2-[(1E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-carboxybenzylidenepyruvate anion" RELATED [ChEBI:]
synonym: "2-[(E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" RELATED [ChEBI:]
synonym: "(E)-2-carboxybenzylidenepyruvate" RELATED [ChEBI:]
synonym: "C11H6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)\\C=C\\c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-AATRIKPKSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:61706
name: dinoflagellate luciferin(2-)
def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin." []
synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:]
synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:]
synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:61702
relationship: is_conjugate_base_of CHEBI:61796

[Term]
id: CHEBI:61708
name: oxidized dinoflagellate luciferin(2-)
def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin." []
synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:]
synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:]
synonym: "oxidised dinoflagellate luciferin(2-)" RELATED [ChEBI:]
synonym: "oxidized dinoflagellate luciferin" RELATED [UniProt:]
synonym: "C33H36N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKAAOSSVJEZNU-LHYWXDRZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:61707

[Term]
id: CHEBI:61721
name: chlorophyll b(1-)
def: "The cyclic tetrapyrrole anion that is chlorophyll b protonated to pH 7.3." []
synonym: "[methyl (3S,4S)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(3-)-kappaN(23),kappa(4)N(24),kappaN(25),kappaN(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorophyll b" RELATED [UniProt:]
synonym: "C55H69MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H70N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMNTZEAJBUMETR-YKKLGNEQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:27888

[Term]
id: CHEBI:61923
name: N-carboxy-L-methionine(2-)
def: "An L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3." []
synonym: "(2S)-2-(carboxylatoamino)-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-carboxymethionine(2-)" RELATED [ChEBI:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:41696

[Term]
id: CHEBI:61985
name: 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-)
def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3." []
synonym: "4-carboxy-2-hydroxymuconate semialdehyde hemiacetal" RELATED [UniProt:]
synonym: "2-hydroxy-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC1OC(=CC(=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLOJGZHQNWCBAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:62011

[Term]
id: CHEBI:62501
name: folate(2-)
def: "The dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety." []
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "folate" RELATED [UniProt:]
synonym: "C19H17N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27470
is_a: CHEBI:28965

[Term]
id: CHEBI:35181
name: 4-amino-4-deoxychorismate(2-)
alt_id: CHEBI:35180
alt_id: CHEBI:11956
def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid." []
synonym: "(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADC" RELATED [KEGG COMPOUND:]
synonym: "4-Amino-4-deoxychorismate" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:58406

[Term]
id: CHEBI:44337
name: N-acetyl-L-glutamate(2-)
alt_id: CHEBI:12575
def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid." []
synonym: "acetyl-L-glutamate" RELATED [MetaCyc:]
synonym: "NAG" RELATED [MetaCyc:]
synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-(acetylamino)pentanedioate" RELATED [ChEBI:]
synonym: "C7H9NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21549
is_a: CHEBI:59874
is_a: CHEBI:28965

[Term]
id: CHEBI:24785
name: iminodiacetate
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid." []
synonym: "iminodiacetic acid dianion" RELATED [ChEBI:]
synonym: "2,2'-iminodiacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:24786
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:62745

[Term]
id: CHEBI:62745
name: ammoniodiacetate
def: "An ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3." []
synonym: "2,2'-ammoniodiacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:28965
relationship: is_conjugate_acid_of CHEBI:24785

[Term]
id: CHEBI:62767
name: crocetin(2-)
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3." []
synonym: "8,8'-diapocarotene-8,8'-dioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "crocetin" RELATED [UniProt:]
synonym: "8,8'-diapo-8,8'-carotenedioate" RELATED [ChEBI:]
synonym: "crocetin dianion" RELATED [ChEBI:]
synonym: "8,8'-diapocarotenedioate" RELATED [ChEBI:]
synonym: "8,8'-diapo-psi,psi-carotenedioate" RELATED [ChEBI:]
synonym: "C20H22O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PANKHBYNKQNAHN-MQQNZMFNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:3918

[Term]
id: CHEBI:62807
name: iron methylchlorin(2-)
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3." []
synonym: "C33H34FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1C2=[N+]3C(=Cc4c(C)c(CCC([O-])=O)c5C=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJLLQWSACVGYEC-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:62806

[Term]
id: CHEBI:62813
name: heme d trans-diol(2-)
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol." []
synonym: "{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H32FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFRHEDKPMCXPFU-YDXXJHAFSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:62812

[Term]
id: CHEBI:62814
name: heme d cis-diol(2-)
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol." []
synonym: "haem d cis-diol(2-)" RELATED [ChEBI:]
synonym: "ferroheme d(2-)" RELATED [ChEBI:]
synonym: "heme d(2-)" RELATED [ChEBI:]
synonym: "ferroheme d cis-diol(2-)" RELATED [ChEBI:]
synonym: "{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H32FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFRHEDKPMCXPFU-XCVPDAMTSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:62811

[Term]
id: CHEBI:57977
name: bilirubin(2-)
def: "A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3." []
synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoate" RELATED [ChEBI:]
synonym: "bilirubin dianion" RELATED [ChEBI:]
synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16990
is_a: CHEBI:59252
is_a: CHEBI:28965

[Term]
id: CHEBI:38710
name: thiomalate(2-)
synonym: "C4H4O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:38708
relationship: is_conjugate_acid_of CHEBI:38715

[Term]
id: CHEBI:38712
name: 2-mercaptosuccinate
def: "A thiomalate(2-) that has formula C4H4O4S." []
synonym: "2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-mercaptobutanedioate" RELATED [ChEBI:]
synonym: "C4H4O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(S)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38710
is_a: CHEBI:61336

[Term]
id: CHEBI:38714
name: 3-carboxy-2-sulfidopropanoate
def: "A thiomalate(2-) that has formula C4H4O4S." []
synonym: "3-carboxy-2-sulfidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38710

[Term]
id: CHEBI:55543
name: (R)-2-hydroxyadipate(2-)
def: "The conjugate base of (R)-2-hydroxyadipic acid." []
synonym: "(2R)-2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:55541

[Term]
id: CHEBI:58443
name: (2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate
def: "Tetraanionic form of (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid." []
synonym: "5-amino-N-(1,2-dicarboxylatoethyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15N4O12P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAQGHJTUZRHGAC-LBGUGVGYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18319
is_a: CHEBI:58945
is_a: CHEBI:28965

[Term]
id: CHEBI:58471
name: bis(beta-glucosyluronate)bilirubin
def: "Conjugate base of bis(beta-glucosyluronic acid)bilirubin." []
synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H50N4O18" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18392
is_a: CHEBI:28965

[Term]
id: CHEBI:58497
name: N-acyl-L-aspartate(2-)
def: "Conjugate base of an N-acyl-L-aspartic acid." []
synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21647
is_a: CHEBI:28965

[Term]
id: CHEBI:58511
name: D-erythro-3-methylmalate(2-)
def: "Dianion of D-erythro-3-methylmalic acid." []
synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-STHAYSLISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27394
is_a: CHEBI:28965

[Term]
id: CHEBI:58520
name: N-succinyl-L-glutamic 5-semialdehyde(2-)
def: "Conjugate base of N-succinyl-L-glutamic 5-semialdehyde." []
synonym: "(2S)-2-[(3-carboxylatopropanoyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:27657

[Term]
id: CHEBI:59165
name: balsalazide(2-)
def: "The dianion of balsalazide." []
synonym: "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "balsalazide dianion" RELATED [ChEBI:]
synonym: "C17H13N3O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:267413

[Term]
id: CHEBI:58637
name: 2-hydroxy-6-oxonona-2,4,7-trienedioate
def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid." []
synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31082
is_a: CHEBI:28965

[Term]
id: CHEBI:61450
name: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-)
def: "A 2-hydroxy-6-oxonona-2,4,7-trienedioate having (2E,4Z,7E)-configuration." []
synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" RELATED [UniProt:]
synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate dianion" RELATED [ChEBI:]
synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-PFCALIJCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58637
relationship: is_conjugate_base_of CHEBI:61467

[Term]
id: CHEBI:57272
name: (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-)
def: "Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." []
synonym: "(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-SCZZXKLOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1277
is_a: CHEBI:28965

[Term]
id: CHEBI:58689
name: (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
def: "Dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." []
synonym: "(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:39564
is_a: CHEBI:28965

[Term]
id: CHEBI:58692
name: (R)-2-benzylsuccinate
def: "Dicarboxylate anion of (R)-2-benzylsuccinic acid." []
synonym: "(2R)-2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:16054

[Term]
id: CHEBI:58693
name: (7R)-7-(4-carboxylatobutanamido)cephalosporanate
def: "Dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid." []
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxylatobutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16N2O8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXUSDMGLUJZNFO-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:41425
is_a: CHEBI:28965
is_a: CHEBI:52440

[Term]
id: CHEBI:59198
name: dichlorochromopyrrolate
def: "Dicarboxylate anion of dichlorochromopyrrolic acid." []
synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H11Cl2N3O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:59196

[Term]
id: CHEBI:58771
name: (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate
def: "Dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." []
synonym: "(2R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49030
is_a: CHEBI:28965

[Term]
id: CHEBI:58776
name: 2-formylglutarate(2-)
def: "Dicarboxylate anion of 2-formylglutaric acid." []
synonym: "2-formylpentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUKFRCHLYPKSR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49075
is_a: CHEBI:28965

[Term]
id: CHEBI:58777
name: 2-hydroxymethylglutarate
def: "Dicarboxylate anion of 2-hydroxymethylglutaric acid." []
synonym: "2-(hydroxymethyl)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49077
is_a: CHEBI:28965

[Term]
id: CHEBI:57412
name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
def: "Conjugate base of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid." []
synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKFMEOHAOCKDOL-YLWLKBPMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15564
is_a: CHEBI:28965

[Term]
id: CHEBI:59358
name: cefotetan(2-)
def: "The dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan." []
synonym: "cefotetan dianion" RELATED [ChEBI:]
synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H15N7O8S4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:3499

[Term]
id: CHEBI:57422
name: (2R,3S)-2,3-dimethylmalate(2-)
def: "Dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid." []
synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [UniProt:]
synonym: "(2R,3S)-2-hydroxy-2,3-dimethylsuccinate" RELATED [ChEBI:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTIIULQJLZEHGZ-AWFVSMACSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15582
is_a: CHEBI:28965

[Term]
id: CHEBI:57423
name: (R)-2-ethylmalate(2-)
def: "Dicarboxylate anion of (R)-2-ethylmalic acid." []
synonym: "(2R)-2-ethyl-2-hydroxysuccinate" RELATED [ChEBI:]
synonym: "(2R)-2-ethyl-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVYGHRNLPUMVBU-ZCFIWIBFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15583
is_a: CHEBI:28965

[Term]
id: CHEBI:57424
name: (R)-3,3-dimethylmalate(2-)
def: "Dicarboxylate anion of (R)-3,3-dimethylmalic acid." []
synonym: "(R)-3-hydroxy-2,2-dimethylsuccinate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSAIICDEQGEQBK-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15587
is_a: CHEBI:28965

[Term]
id: CHEBI:57425
name: 3-ethylmalate(2-)
def: "Dicarboxylate anion of 3-ethylmalic acid." []
synonym: "2-ethyl-3-hydroxysuccinate" RELATED [ChEBI:]
synonym: "2-ethyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "CCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUCRENBZZQKFGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15591
is_a: CHEBI:28965

[Term]
id: CHEBI:57426
name: sinapoyl (S)-malate(2-)
def: "Dicarboxylate anion of sinapic acid (S)-malate ester" []
synonym: "(3S)-4-{4-[(E)-2-carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:]
synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoate" RELATED [ChEBI:]
synonym: "(3S)-4-{4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "C15H14O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15596
is_a: CHEBI:28965

[Term]
id: CHEBI:57437
name: (2R,3Z)-phycocyanobilin(2-)
def: "Dicarboxylate anion of (2R,3Z)-phycocyanobilin." []
synonym: "(2R,3Z)-8,12-bis(2-carboxylatoethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-NSNBCYBJSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15617
is_a: CHEBI:59252
is_a: CHEBI:28965

[Term]
id: CHEBI:57438
name: (3Z)-phycoerythrobilin(2-)
def: "Dicarboxylate anion of (3Z)-phycocyanobilin." []
synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNEWLWMGPFUJPG-SEJZCTRTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15618
is_a: CHEBI:28965
is_a: CHEBI:59252

[Term]
id: CHEBI:57439
name: (3Z)-phytochromobilin(2-)
def: "Dicarboxylate anion of (3Z)-phytochromobilin." []
synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNHIGJASYQUMKZ-IUYWKFSDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15619
is_a: CHEBI:59252
is_a: CHEBI:28965

[Term]
id: CHEBI:58793
name: 2-O-sinapoyl-D-glucarate(2-)
def: "Dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid." []
synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate" RELATED [ChEBI:]
synonym: "C17H18O12" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQQYFEOTBHJJDK-GRRSETRSSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49198
is_a: CHEBI:28965

[Term]
id: CHEBI:58794
name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-)
def: "Dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." []
synonym: "2-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)\\C=C/c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-WAYWQWQTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49222
is_a: CHEBI:28965
is_a: CHEBI:35903

[Term]
id: CHEBI:58816
name: 2-(2-methylthioethyl)malate(2-)
def: "Dicarboxylate anion of 2-(2-methylthioethyl)malic acid." []
synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]succinate" RELATED [ChEBI:]
synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZNWJRXTACKOPU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50261
is_a: CHEBI:28965

[Term]
id: CHEBI:58817
name: 2-(3-methylthiopropyl)malate(2-)
def: "Dicarboxylate anion of 2-(3-methylthiopropyl)malic acid." []
synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate" RELATED [ChEBI:]
synonym: "C8H12O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLOKFRZXOVZGIN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50262
is_a: CHEBI:28965

[Term]
id: CHEBI:58831
name: iminoaspartate
def: "Dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid." []
synonym: "2-iminosuccinate" RELATED [ChEBI:]
synonym: "2-iminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50616
is_a: CHEBI:28965
is_a: CHEBI:61336

[Term]
id: CHEBI:58851
name: 2-methyl-3-oxosuccinate(2-)
def: "Dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid." []
synonym: "2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50793
is_a: CHEBI:28965

[Term]
id: CHEBI:58862
name: N(2)-(3-carboxylatopropionyl)-L-citrullinate
def: "Dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups." []
synonym: "(2S)-5-(carbamoylamino)-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-(carbamoylamino)-2-(3-carboxylatopropanamido)pentanoate" RELATED [ChEBI:]
synonym: "C10H15N3O6" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSZFGMMEPZVGMH-LURJTMIESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51309
is_a: CHEBI:28965

[Term]
id: CHEBI:57451
name: dihydrofolate(2-)
def: "Dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrofolate dianion" RELATED [ChEBI:]
synonym: "C19H19N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:15633

[Term]
id: CHEBI:57452
name: 10-formyldihydrofolate(2-)
def: "Dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "10-formyldihydrofolate dianion" RELATED [ChEBI:]
synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19N7O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXFQDXABPXWSTK-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15634
is_a: CHEBI:28965

[Term]
id: CHEBI:57453
name: (6S)-5,6,7,8-tetrahydrofolate(2-)
def: "Dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [UniProt:]
synonym: "(6S)-5,6,7,8-tetrahydrofolate dianion" RELATED [ChEBI:]
synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSTNYGQPCMXVAQ-RYUDHWBXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:15635

[Term]
id: CHEBI:57454
name: 10-formyltetrahydrofolate(2-)
def: "Dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-formyltetrahydrofolate dianion" RELATED [ChEBI:]
synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUFGTPPARQZWDO-YPMHNXCESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15637
is_a: CHEBI:28965

[Term]
id: CHEBI:57456
name: 5-formimidoyltetrahydrofolate(2-)
def: "Dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formimidoyltetrahydrofolate dianion" RELATED [ChEBI:]
synonym: "C20H22N8O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCWUVLPMLLBDCU-STQMWFEESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:15639

[Term]
id: CHEBI:57457
name: 5-formyltetrahydrofolate(2-)
def: "Dianion of 5-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formyltetrahydrofolate dianion" RELATED [ChEBI:]
synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:15640

[Term]
id: CHEBI:57469
name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)
def: "Dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioate dianion" RELATED [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRNZYUAGJLJQAM-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15661
is_a: CHEBI:28965

[Term]
id: CHEBI:57470
name: (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-)
def: "Dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate dianion" RELATED [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(\\CC([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYKYSQCLNCYQW-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15663
is_a: CHEBI:28965

[Term]
id: CHEBI:57499
name: 2-oxoadipate(2-)
def: "Dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups." []
synonym: "2-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15753
is_a: CHEBI:28965
is_a: CHEBI:35903

[Term]
id: CHEBI:57512
name: N-acyl-D-aspartate(2-)
def: "Dianion of an N-acyl-D-aspartic acid arising from deprotonation of both carboxylic acid groups." []
synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:15779
is_a: CHEBI:33558

[Term]
id: CHEBI:57516
name: deoxylimononate D-ring-lactone(2-)
def: "Dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups." []
synonym: "deoxylimononate D-ring-lactone dianion" RELATED [ChEBI:]
synonym: "2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H32O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQKCYOXFBVKBDA-DYNITIQCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15787
is_a: CHEBI:28965

[Term]
id: CHEBI:57536
name: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)
def: "Dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid." []
synonym: "(7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion" RELATED [ChEBI:]
synonym: "(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N2O9S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKRMDFPJXIVYCZ-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15838
is_a: CHEBI:52440
is_a: CHEBI:28965

[Term]
id: CHEBI:58936
name: 2,4-dihydroxyhept-2-enedioate
def: "Dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid." []
synonym: "2,4-dihydroxyhept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dihydroxyhept-2-enedioate anion" RELATED [ChEBI:]
synonym: "C7H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC(CCC([O-])=O)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=APNIDHDQYISZAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:915
is_a: CHEBI:28965

[Term]
id: CHEBI:57549
name: N(2)-(carboxylatoacetyl)-D-tryptophanate(2-)
def: "Dicarboxylate anion of N(2)-malonyl-D-tryptophan." []
synonym: "N-(carboxylatoacetyl)-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-(2-carboxylatoacetamido)-3-(1H-indol-3-yl)propanoate" RELATED [ChEBI:]
synonym: "(2R)-2-[(carboxylatoacetyl)amino]-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVEAWSPZRGBTSS-LLVKDONJSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15874
is_a: CHEBI:28965

[Term]
id: CHEBI:57558
name: trans-2,3-epoxysuccinate(2-)
def: "Dicarboxylate anion of trans-2,3-epoxysuccinic acid." []
synonym: "(2R,3R)-oxirane-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCEMCPAKSGRHCN-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15900
is_a: CHEBI:28965
is_a: CHEBI:32955
is_a: CHEBI:61336

[Term]
id: CHEBI:57621
name: 2-benzylsuccinate(2-)
def: "Dicarboxylate anion of 2-benzylsuccinic acid." []
synonym: "2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-benzylsuccinate" RELATED [ChEBI:]
synonym: "2-benzylsuccinate dianion" RELATED [ChEBI:]
synonym: "C11H10O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16054
is_a: CHEBI:28965

[Term]
id: CHEBI:36986
name: mesaconate(2-)
alt_id: CHEBI:19700
alt_id: CHEBI:11622
alt_id: CHEBI:14584
def: "A dicarboxylic acid dianion that has formula C5H4O4." []
synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mesaconate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylfumarate" RELATED [KEGG COMPOUND:]
synonym: "methylfumarate" RELATED [ChEBI:]
synonym: "mesaconate" RELATED [UniProt:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:16600

[Term]
id: CHEBI:57637
name: 2-methylene-3-methylsuccinate(2-)
def: "The dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3." []
synonym: "2-methylene-3-methylsuccinate dianion" RELATED [ChEBI:]
synonym: "2-methyl-3-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-3-methylenesuccinate" RELATED [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHMLDRUVYBGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16093
is_a: CHEBI:28965

[Term]
id: CHEBI:57815
name: luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]
def: "The dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]." []
synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]" EXACT [UniProt:]
synonym: "luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide](2-)" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "luteolin 7-O-[(beta-glucosiduronate)-(1->2)-(beta-glucosiduronate)]" RELATED [ChEBI:]
synonym: "C27H24O18" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBBVWJQPAZYQDB-DBFWEQBMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:27116
is_a: CHEBI:50018
relationship: is_conjugate_base_of CHEBI:60077

[Term]
id: CHEBI:57680
name: sinapoyltartronate(2-)
def: "Dicarboxylate anion of sinapoyltartronic acid." []
synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sinapoyltartronate dianion" RELATED [ChEBI:]
synonym: "C14H12O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BILXTXFCLYPNMR-ONEGZZNKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16210
is_a: CHEBI:28965

[Term]
id: CHEBI:57698
name: 2-(acetamidomethylidene)succinate(2-)
def: "Dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3." []
synonym: "2-(acetamidomethylidene)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetamidomethylidene)succinate dianion" RELATED [ChEBI:]
synonym: "C7H7NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N\\C=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPBSBMPDIRRVGP-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16253
is_a: CHEBI:28965

[Term]
id: CHEBI:57712
name: 2-hydroxy-3-oxoadipate(2-)
def: "Dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3." []
synonym: "2-hydroxy-3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-oxoadipate dianion" RELATED [ChEBI:]
synonym: "C6H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVIFFQAOYQDXGL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16278
is_a: CHEBI:28965

[Term]
id: CHEBI:57763
name: limonoate(2-)
def: "The dicarboxylate anion of limonoic acid; major species at pH 7.3." []
synonym: "limonoate dianion" RELATED [ChEBI:]
synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H32O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOJQWDNWUNSRTA-MSGMIQHVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16419
is_a: CHEBI:28965

[Term]
id: CHEBI:60344
name: ferroheme b(2-)
def: "Dicarboxylate anion of ferroheme b; major species at pH 7.3." []
synonym: "heme b" RELATED [UniProt:]
synonym: "[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Fe]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17627
is_a: CHEBI:58941
is_a: CHEBI:28965

[Term]
id: CHEBI:57852
name: prephenate(2-)
def: "Dicarboxylate anion of prephenic acid; major species at pH 7.3." []
synonym: "1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "prephenate" RELATED [ChEBI:]
synonym: "prephenate dianion" RELATED [ChEBI:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16666
is_a: CHEBI:28965

[Term]
id: CHEBI:57859
name: 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate
def: "Dicarboxylate anion of  5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3." []
synonym: "5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H5NO7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATWKTZAAIUROID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16685
is_a: CHEBI:28965

[Term]
id: CHEBI:57937
name: 2-aminomuconate(2-)
def: "Dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3." []
synonym: "2-aminomuconate dianion" RELATED [ChEBI:]
synonym: "(2Z,4E)-2-aminohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5NO4" RELATED FORMULA [ChEBI:]
synonym: "N\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRHONLCTYUYMIQ-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16886
is_a: CHEBI:28965

[Term]
id: CHEBI:57979
name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-)
def: "Dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." []
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate dianion" RELATED [ChEBI:]
synonym: "4-carboxylatomuconolactone(2-)" RELATED [ChEBI:]
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate dianion" RELATED [ChEBI:]
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate(2-)" RELATED [ChEBI:]
synonym: "2-carboxylato-2,5-dihydro-5-oxofuran-2-acetate" RELATED [ChEBI:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16993
is_a: CHEBI:28965

[Term]
id: CHEBI:57987
name: 2-hydroxyadipate(2-)
def: "Dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3." []
synonym: "2-hydroxyadipate dianion" RELATED [ChEBI:]
synonym: "2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyhexanedioate(2-)" RELATED [ChEBI:]
synonym: "2-hydroxyhexanedioate dianion" RELATED [ChEBI:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC(CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17023
is_a: CHEBI:28965

[Term]
id: CHEBI:57991
name: biliverdin(2-)
def: "Dicarboxylate anion of biliverdin; major species at pH 7.3." []
synonym: "biliverdin dianion" RELATED [ChEBI:]
synonym: "C33H32N4O6" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBUVFDKTZJNUPP-BBROENKCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17033
is_a: CHEBI:59252
is_a: CHEBI:28965

[Term]
id: CHEBI:57999
name: 1-carboxylatovinyl carboxylatophosphonate(3-)
def: "Trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3." []
synonym: "2-[(carboxylatophosphinato)oxy]prop-2-enoate" RELATED [ChEBI:]
synonym: "1-carboxylatovinyl carboxylatophosphonate trianion" RELATED [ChEBI:]
synonym: "1-carboxylatovinyl carboxylatophosphonate" RELATED [ChEBI:]
synonym: "[(1-carboxylatoethenyl)oxy](oxido)phosphinecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O7P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPUFGTSGSICQBX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17056
is_a: CHEBI:28965
is_a: CHEBI:59635

[Term]
id: CHEBI:58018
name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-)
def: "Trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." []
synonym: "1-[4-({(1R)-1-[(7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-formyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:]
synonym: "C31H42N6O17P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMPHWTMYCVTPKB-QZQIFXBMSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:17114
is_a: CHEBI:58945

[Term]
id: CHEBI:58030
name: 5-formyl-2-hydroxyhepta-2,4-dienedioate
def: "Dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3." []
synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate dianion" RELATED [ChEBI:]
synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate(2-)" RELATED [ChEBI:]
synonym: "2-hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [UniProt:]
synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\CC([O-])=O)=C/C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLXIEJRQAIHYPN-IOBHVTPZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17142
is_a: CHEBI:28965

[Term]
id: CHEBI:58051
name: 4,5-dihydroxyphthalate(2-)
def: "Dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3." []
synonym: "4,5-dihydroxybenzene-1,2-dicarboxylate" RELATED [ChEBI:]
synonym: "4,5-dihydroxyphthalate dianion" RELATED [ChEBI:]
synonym: "4,5-dihydroxyphthalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(C([O-])=O)c(cc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZBCICVNBHNLTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17199
is_a: CHEBI:28965

[Term]
id: CHEBI:58056
name: 2-methylideneglutarate(2-)
def: "Dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3." []
synonym: "2-methyleneglutarate(2-)" RELATED [ChEBI:]
synonym: "2-methylenepentanedioate" RELATED [ChEBI:]
synonym: "2-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylidenepentanedioate" RELATED [ChEBI:]
synonym: "2-methyleneglutarate dianion" RELATED [ChEBI:]
synonym: "2-methylideneglutarate dianion" RELATED [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNNYYIZGGDCHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17207
is_a: CHEBI:28965

[Term]
id: CHEBI:58085
name: 2-isopropylmaleate(2-)
def: "Dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3." []
synonym: "2-isopropylmaleate" RELATED [ChEBI:]
synonym: "(2Z)-2-(propan-2-yl)but-2-enedioate" RELATED [ChEBI:]
synonym: "2-isopropylmaleate dianion" RELATED [ChEBI:]
synonym: "(2L)-2-isopropylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(\\C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17275
is_a: CHEBI:28965

[Term]
id: CHEBI:58117
name: (S)-2-acetamido-6-oxopimelate(2-)
def: "Dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3." []
synonym: "(S)-2-acetamido-6-oxopimelate dianion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-acetamido-6-oxopimelate" RELATED [ChEBI:]
synonym: "C9H11NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVHKMLVNOXVQRH-LURJTMIESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17355
is_a: CHEBI:28965

[Term]
id: CHEBI:58139
name: 3-hydroxy-cis,cis-muconate(2-)
def: "Dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3." []
synonym: "3-hydroxy-cis,cis-muconate dianion" RELATED [ChEBI:]
synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(\\C=C/C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLKZGMNZEDNHKO-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17419
is_a: CHEBI:28965

[Term]
id: CHEBI:58237
name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-)
def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3." []
synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate dianion" RELATED [ChEBI:]
synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" RELATED [ChEBI:]
synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFSRJRFDIILHFC-OLQVQODUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17692
is_a: CHEBI:28965
is_a: CHEBI:36059

[Term]
id: CHEBI:58265
name: 2-hydroxy-3-oxosuccinate(2-)
def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3." []
synonym: "2-hydroxy-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-oxosuccinate" RELATED [ChEBI:]
synonym: "2-hydroxy-3-oxosuccinate dianion" RELATED [ChEBI:]
synonym: "C4H2O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17778
is_a: CHEBI:28965
is_a: CHEBI:35903
is_a: CHEBI:61336

[Term]
id: CHEBI:58276
name: 4-hydroxy-4-methyl-2-oxoglutarate(2-)
def: "The dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3." []
synonym: "4-hydroxy-4-methyl-2-oxoglutarate" RELATED [ChEBI:]
synonym: "4-hydroxy-4-methyl-2-oxoglutarate dianion" RELATED [ChEBI:]
synonym: "2-hydroxy-2-methyl-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O6" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRWAMSXHYBBHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17801
is_a: CHEBI:28965
is_a: CHEBI:35903

[Term]
id: CHEBI:58304
name: 2-oxo-2H-pyran-4,6-dicarboxylate
def: "A dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3." []
synonym: "2-oxo-2H-pyran-4,6-dicarboxylate" EXACT [UniProt:]
synonym: "2-oxo-2H-pyran-4,6-dicarboxylate dianion" RELATED [ChEBI:]
synonym: "2-oxo-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(oc(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRMXCPVFSJVVCA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17872
is_a: CHEBI:28965

[Term]
id: CHEBI:58337
name: 5,10-(methanylylidene)tetrahydromethanopterin(2-)
def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3." []
synonym: "5,10-(methanylylidene)tetrahydromethanopterin dianion" RELATED [ChEBI:]
synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H41N6O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RANKJVUGLXUXOL-CAFBYHECSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17975
is_a: CHEBI:28965

[Term]
id: CHEBI:58346
name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate
def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3." []
synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate(2-)" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate dianion" RELATED [ChEBI:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTJJMXJJLLAWNP-OMUGJNSGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:18003

[Term]
id: CHEBI:58358
name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-)
def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3." []
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde dianion" RELATED [ChEBI:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" RELATED [ChEBI:]
synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C(=C/C=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOMOLPRSDGXHCY-CLLRDSTBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:18046

[Term]
id: CHEBI:60903
name: N-(4-aminobenzoyl)-L-glutamate
def: "A dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid." []
synonym: "4-aminobenzoyl-glutamate" RELATED [SUBMITTER:]
synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-aminobenzoyl-glutamate" RELATED [SUBMITTER:]
synonym: "p-aminobenzoyl-glutamate" RELATED [ChEBI:]
synonym: "(2S)-2-[(4-aminobenzoyl)amino]pentanedioate" RELATED [IUPAC:]
synonym: "N-(4-aminobenzoyl)-L-glutamic acid(2-)" RELATED [ChEBI:]
synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT [UniProt:]
synonym: "C12H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:61114
is_a: CHEBI:28965

[Term]
id: CHEBI:17214
name: (2S)-2-isopropyl-3-oxosuccinate(2-)
alt_id: CHEBI:11765
alt_id: CHEBI:19975
def: "A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid." []
synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1467
is_a: CHEBI:28965

[Term]
id: CHEBI:13997
name: citramalate(2-)
def: "A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid." []
synonym: "2-methylmalate" RELATED [ChEBI:]
synonym: "2-hydroxy-2-methylsuccinate" RELATED [ChEBI:]
synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15584
is_a: CHEBI:28965

[Term]
id: CHEBI:30934
name: D-citramalate(2-)
alt_id: CHEBI:18562
alt_id: CHEBI:10977
def: "A citramalate(2-) that has formula C5H6O5." []
synonym: "(3R)-Citramalate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-methylmalate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-2-methylsuccinate" RELATED [IUPAC:]
synonym: "D-citramalate" RELATED [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-RXMQYKEDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13997
relationship: is_conjugate_base_of CHEBI:15586

[Term]
id: CHEBI:30936
name: L-citramalate(2-)
alt_id: CHEBI:18775
alt_id: CHEBI:18569
alt_id: CHEBI:11039
alt_id: CHEBI:10889
alt_id: CHEBI:30937
def: "A citramalate(2-) that has formula C5H6O5." []
synonym: "(S)-2-Methylmalate" RELATED [KEGG COMPOUND:]
synonym: "(3S)-Citramalate" RELATED [KEGG COMPOUND:]
synonym: "L-Citramalate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-hydroxy-2-methylsuccinate" RELATED [ChEBI:]
synonym: "S-Citramalate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-citramalate" RELATED [ChEBI:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13997
relationship: is_conjugate_acid_of CHEBI:29003

[Term]
id: CHEBI:19418
name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-)
def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid." []
synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [ChEBI:]
synonym: "C8H9NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHXUWJPOOLFBAP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16216
is_a: CHEBI:28965

[Term]
id: CHEBI:17325
name: 3-hydroxy-3-methylglutarate(2-)
alt_id: CHEBI:11813
alt_id: CHEBI:20042
def: "A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." []
synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30920
is_a: CHEBI:28965

[Term]
id: CHEBI:11596
name: 2-hydroxyglutarate(2-)
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid." []
synonym: "2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36149
is_a: CHEBI:28965

[Term]
id: CHEBI:15801
name: (R)-2-hydroxyglutarate(2-)
alt_id: CHEBI:18650
alt_id: CHEBI:10974
def: "A 2-hydroxyglutarate(2-) that has (2R)-configuration." []
synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxyglutarate" RELATED [UniProt:]
synonym: "(R)-2-hydroxyglutarate" RELATED [ChEBI:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11596
is_a: CHEBI:32796

[Term]
id: CHEBI:16782
name: (S)-2-hydroxyglutarate(2-)
alt_id: CHEBI:11036
alt_id: CHEBI:18738
def: "A 2-hydroxyglutarate(2-) that has (2S)-configuration." []
synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11596
is_a: CHEBI:32797

[Term]
id: CHEBI:17081
name: dimethylmaleate(2-)
alt_id: CHEBI:4622
alt_id: CHEBI:14174
alt_id: CHEBI:23811
def: "A dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups." []
synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylmaleate" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:23812

[Term]
id: CHEBI:28107
name: 2-isopropylmalate(2-)
alt_id: CHEBI:35129
alt_id: CHEBI:19595
alt_id: CHEBI:1115
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid." []
synonym: "alpha-isopropylmalate" RELATED [MetaCyc:]
synonym: "3-hydroxy-4-methyl-3-carboxypentanoate" RELATED [MetaCyc:]
synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxy-3-hydroxyisocaproate" RELATED [ChEBI:]
synonym: "2-hydroxy-2-isopropylsuccinate" RELATED [ChEBI:]
synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" RELATED [ChEBI:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28635
is_a: CHEBI:28965

[Term]
id: CHEBI:1178
name: (2S)-2-isopropylmalate(2-)
def: "A 2-isopropylmalate(2-) with S-configuration at the chiral centre." []
synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-Isopropylmalate" RELATED [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28107
relationship: is_conjugate_base_of CHEBI:35128

[Term]
id: CHEBI:17240
name: itaconate(2-)
alt_id: CHEBI:14484
alt_id: CHEBI:24932
def: "A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid." []
synonym: "methylenesuccinic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylenesuccinate(2-)" RELATED [ChemIDplus:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30838

[Term]
id: CHEBI:50681
name: methotrexate(2-)
def: "A dicarboxylic acid dianion that has formula C20H20N8O5." []
synonym: "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20N8O5" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50680
is_a: CHEBI:28965

[Term]
id: CHEBI:17128
name: adipate(2-)
alt_id: CHEBI:22264
alt_id: CHEBI:13744
def: "A dicarboxylic acid dianion that has formula C6H8O4." []
synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST Chemistry WebBook:]
synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "adipate dianion" RELATED [ChemIDplus:]
synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30833
is_a: CHEBI:28965

[Term]
id: CHEBI:17082
name: L-2-aminoadipate(2-)
alt_id: CHEBI:13053
alt_id: CHEBI:21200
alt_id: CHEBI:13051
def: "An oxo dicarboxylate that has formula C6H9NO4." []
synonym: "(2S)-2-aminohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:58672
relationship: is_conjugate_base_of CHEBI:37023

[Term]
id: CHEBI:19345
name: 2,4-dichloro-3-oxoadipate
is_a: CHEBI:36147
is_a: CHEBI:36683

[Term]
id: CHEBI:19500
name: 2-chloro-3-oxoadipate
is_a: CHEBI:36147
is_a: CHEBI:36683

[Term]
id: CHEBI:50187
name: pamoate(2-)
def: "A dicarboxylic acid dianion that has formula C23H14O6." []
synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" RELATED [ChEBI:]
synonym: "C23H14O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJNZVDCPSBLRP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50186
is_a: CHEBI:28965

[Term]
id: CHEBI:31680
name: hydroxyzine pamoate
def: "A piperazinium salt that has formula C44H43ClN2O8." []
synonym: "Vistaril" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Hydroxyzyne pamoate" RELATED [ChemIDplus:]
synonym: "1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H43ClN2O8" RELATED FORMULA [ChEBI:]
synonym: "OCCOCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASDOKGIIKXGMNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46849

[Term]
id: CHEBI:19492
name: 2-hydroxychromene-2,8-dicarboxylate
is_a: CHEBI:39436
is_a: CHEBI:28965

[Term]
id: CHEBI:17649
name: hydroxymalonate(2-)
alt_id: CHEBI:11598
alt_id: CHEBI:14422
alt_id: CHEBI:46268
alt_id: CHEBI:19645
def: "A dicarboxylic acid dianion that has formula C3H2O5." []
synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TARTRONATE" RELATED [PDBeChem:]
synonym: "C3H2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30844
is_a: CHEBI:28965

[Term]
id: CHEBI:25575
name: nonadienedioate
synonym: "nonadienedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:19615
name: 2-hydroxy-6-oxonona-2,4-dienedioate
def: "A nonadienedioate that has formula C9H8O6." []
synonym: "2-hydroxy-6-keto-nona-2,4-dienedioate" RELATED [UM-BBD:]
synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25575
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:17367

[Term]
id: CHEBI:61449
name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-)
def: "A 2-hydroxy-6-oxonona-2,4-dienedioate having (2E,4Z)-configuration." []
synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate dianion" RELATED [ChEBI:]
synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" RELATED [UniProt:]
synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-AFCKVHGPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19615
relationship: is_conjugate_base_of CHEBI:61470

[Term]
id: CHEBI:52438
name: temocillin(2-)
def: "A dicarboxylic acid dianion that has formula C16H16N2O7S2." []
synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t8?,9-,14+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51817
is_a: CHEBI:28965

[Term]
id: CHEBI:17560
name: 2,2'-iminodipropanoate
alt_id: CHEBI:19284
alt_id: CHEBI:11404
def: "A dicarboxylic acid dianion that has formula C6H9NO4." []
synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(NC(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:857
is_a: CHEBI:28965

[Term]
id: CHEBI:37031
name: meso-2,2'-iminodipropanoate
def: "A 2,2'-iminodipropanoate that has formula C6H9NO4." []
synonym: "(2R,2'S)-2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-2,2'-iminodipropanoate" EXACT [IUBMB:]
synonym: "(2R,2'S)-2,2'-iminodipropanoate" RELATED [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-ZXZARUISSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17560
relationship: is_conjugate_base_of CHEBI:37028

[Term]
id: CHEBI:24515
name: heptanedioate
is_a: CHEBI:28965

[Term]
id: CHEBI:15357
name: acetylenedicarboxylate(2-)
alt_id: CHEBI:13716
alt_id: CHEBI:19487
def: "A C4-dicarboxylate that has formula C4O4." []
synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butynedioate" RELATED [ChEBI:]
synonym: "C4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30782
is_a: CHEBI:61336
is_a: CHEBI:28965

[Term]
id: CHEBI:30921
name: glutarate(2-)
alt_id: CHEBI:14322
alt_id: CHEBI:24327
def: "A dicarboxylic acid dianion that has formula C5H6O4." []
synonym: "pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35907
is_a: CHEBI:28965

[Term]
id: CHEBI:16810
name: 2-oxoglutarate(2-)
alt_id: CHEBI:19748
alt_id: CHEBI:11638
def: "An oxo dicarboxylate that has formula C5H4O5." []
synonym: "2-oxoglutarate" RELATED [UniProt:]
synonym: "alpha-ketoglutarate" RELATED [ChEBI:]
synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "2-ketoglutarate" RELATED [ChEBI:]
synonym: "C5H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30916
is_a: CHEBI:36147

[Term]
id: CHEBI:36147
name: oxo dicarboxylate
synonym: "oxo dicarboxylates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:17742
name: 4-hydroxy-2-oxoglutarate(2-)
alt_id: CHEBI:11993
alt_id: CHEBI:20374
def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid." []
synonym: "2-oxo-4-hydroxyglutarate" RELATED [MetaCyc:]
synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-4-oxoglutarate" RELATED [ChEBI:]
synonym: "4-hydroxy-2-ketoglutarate" RELATED [MetaCyc:]
synonym: "2-keto-4-hydroxyglutarate" RELATED [MetaCyc:]
synonym: "C5H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:36148

[Term]
id: CHEBI:62213
name: D-4-hydroxy-2-oxoglutarate(2-)
def: "A 4-hydroxy-2-oxoglutarate(2-) having D-configuration." []
synonym: "D-4-hydroxy-2-oxoglutarate" RELATED [UniProt:]
synonym: "D-4-hydroxy-2-ketoglutarate" RELATED [ChEBI:]
synonym: "D-4-hydroxy-2-oxoglutarate dianion" RELATED [ChEBI:]
synonym: "(R)-2-hydroxy-4-oxopentanedioate" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17742
relationship: is_conjugate_base_of CHEBI:4083

[Term]
id: CHEBI:29044
name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate
alt_id: CHEBI:19447
alt_id: CHEBI:11505
alt_id: CHEBI:11504
def: "A muconate semialdehyde that has formula C7H5NO5." []
synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
is_a: CHEBI:25422
relationship: is_conjugate_base_of CHEBI:19448

[Term]
id: CHEBI:994
name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate
def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate that has formula C7H5NO5." []
synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N\\C(C([O-])=O)=C(\\C=C/C=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29044
relationship: is_conjugate_base_of CHEBI:995

[Term]
id: CHEBI:17105
name: 4-maleylacetoacetate
alt_id: CHEBI:20433
alt_id: CHEBI:12018
def: "An oxo dicarboxylate that has formula C8H6O6." []
synonym: "(2Z)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O6" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:47904

[Term]
id: CHEBI:17121
name: oxomalonate(2-)
alt_id: CHEBI:25792
alt_id: CHEBI:14727
def: "An oxo dicarboxylate that has formula C3O5." []
synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:30843

[Term]
id: CHEBI:19373
name: 2,5-dichloro-4-oxohex-2-enedioate(2-)
def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid." []
synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dichloro-4-oxohex-2-enedioate dianion" RELATED [ChEBI:]
synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLPVRWUZGSFJJB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:31074
is_a: CHEBI:36683

[Term]
id: CHEBI:19480
name: 2-bromomaleylacetate
def: "A bromocarboxylic acid anion that has formula C6H3BrO5." []
synonym: "2-bromo-4-oxo-2E-hexenedioate" RELATED [UM-BBD:]
synonym: "2-bromomaleylacetate" EXACT [UM-BBD:]
synonym: "(2E)-2-bromo-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3BrO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUEHDPHFFMWTBP-DAFODLJHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36147
is_a: CHEBI:37159

[Term]
id: CHEBI:12040
name: 4-oxohex-2-enedioate
def: "An oxo dicarboxylate that has formula C6H4O5." []
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19672
is_a: CHEBI:36147

[Term]
id: CHEBI:16468
name: maleylacetate
alt_id: CHEBI:14561
alt_id: CHEBI:11607
alt_id: CHEBI:19671
def: "A 4-oxohex-2-enedioate that has formula C6H4O5." []
synonym: "(2Z)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12040
relationship: is_conjugate_base_of CHEBI:1184

[Term]
id: CHEBI:37161
name: fumarylacetate
def: "A 4-oxohex-2-enedioate that has formula C6H4O5." []
synonym: "(2E)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12040
relationship: is_conjugate_base_of CHEBI:37160

[Term]
id: CHEBI:47941
name: 4,6-dioxohept-2-enedioate
def: "A heptenedioate that has formula C7H4O6." []
synonym: "4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24521
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:47940

[Term]
id: CHEBI:16727
name: 3-maleylpyruvate(2-)
alt_id: CHEBI:11845
alt_id: CHEBI:14562
alt_id: CHEBI:25126
def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." []
synonym: "(2Z)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-UPHRSURJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47941
relationship: is_conjugate_base_of CHEBI:30859

[Term]
id: CHEBI:16854
name: 3-fumarylpyruvate(2-)
alt_id: CHEBI:11796
alt_id: CHEBI:20024
def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." []
synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1506
is_a: CHEBI:47941

[Term]
id: CHEBI:15792
name: malonate(2-)
alt_id: CHEBI:25130
alt_id: CHEBI:44151
alt_id: CHEBI:14563
def: "A dicarboxylic acid dianion that has formula C3H2O4." []
synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "malo" RELATED [IUPAC:]
synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI:]
synonym: "MALONATE ION" RELATED [PDBeChem:]
synonym: "C3H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30795
is_a: CHEBI:28965

[Term]
id: CHEBI:21468
name: N-(3,4-dichlorophenyl)malonate
is_a: CHEBI:36683

[Term]
id: CHEBI:17453
name: methylmalonate(2-)
alt_id: CHEBI:14603
alt_id: CHEBI:25317
def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid." []
synonym: "methylmalonate dianion" RELATED [ChEBI:]
synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30861
is_a: CHEBI:61336

[Term]
id: CHEBI:29748
name: chorismate(2-)
alt_id: CHEBI:23225
alt_id: CHEBI:13993
def: "A dicarboxylic acid dianion that has formula C10H8O6." []
synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17333
is_a: CHEBI:28965

[Term]
id: CHEBI:23671
name: 2,6-diaminopimelate(2-)
def: "A dicarboxylic acid dianion that has formula C7H12N2O4." []
synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diaminopimelate" RELATED [ChEBI:]
synonym: "diaminoheptanedioate" RELATED [ChEBI:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:23673
is_a: CHEBI:28965

[Term]
id: CHEBI:30308
name: meso-2,6-diaminopimelate(2-)
alt_id: CHEBI:12822
alt_id: CHEBI:12825
alt_id: CHEBI:25203
alt_id: CHEBI:12823
def: "The meso-isomer of 2,6-diaminopimelate." []
synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "meso-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "meso-2,6-diaminopimelate" RELATED [ChEBI:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23671
relationship: is_conjugate_base_of CHEBI:57791
relationship: is_conjugate_base_of CHEBI:16488

[Term]
id: CHEBI:47031
name: LL-2,6-diaminopimelate(2-)
alt_id: CHEBI:13192
alt_id: CHEBI:21428
def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." []
synonym: "(S,S)-2,6-diaminopimelate(2-)" RELATED [ChEBI:]
synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "LL-2,6-diaminoheptanedioate" RELATED [UniProt:]
synonym: "LL-2,6-diaminopimelate" RELATED [ChEBI:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23671
relationship: is_conjugate_base_of CHEBI:16026

[Term]
id: CHEBI:30782
name: acetylenedicarboxylate(1-)
def: "A dicarboxylic acid dianion that has formula C4HO4." []
synonym: "3-carboxyprop-2-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4HO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30781
relationship: is_conjugate_acid_of CHEBI:15357
is_a: CHEBI:28965

[Term]
id: CHEBI:17479
name: enol-oxaloacetate
alt_id: CHEBI:12810
alt_id: CHEBI:23910
def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid." []
synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxyethylenedicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "hydroxyfumarate" RELATED [ChEBI:]
synonym: "enol-oxaloacetate" EXACT [UniProt:]
synonym: "C4H2O5" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWYVPFMHMJIBHE-UPHRSURJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61336
is_a: CHEBI:28965
relationship: is_conjugate_acid_of CHEBI:28394

[Term]
id: CHEBI:61336
name: C4-dicarboxylate
def: "A dicarboxylate that contains four carbon atoms." []
is_a: CHEBI:28965

[Term]
id: CHEBI:15595
name: malate(2-)
alt_id: CHEBI:25114
alt_id: CHEBI:14556
def: "A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid." []
synonym: "malate anion" RELATED [ChEBI:]
synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "mal" RELATED [IUPAC:]
synonym: "malate dianion" RELATED [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6650
is_a: CHEBI:61336

[Term]
id: CHEBI:15588
name: (R)-malate(2-)
alt_id: CHEBI:11002
alt_id: CHEBI:18685
def: "A malate(2-) that has formula C4H4O5." []
synonym: "D-malate" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30796
is_a: CHEBI:15595

[Term]
id: CHEBI:15589
name: (S)-malate(2-)
alt_id: CHEBI:11066
alt_id: CHEBI:18784
alt_id: CHEBI:13140
def: "A malate(2-) that has formula C4H4O5." []
synonym: "(S)-malate" RELATED [UniProt:]
synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30797
is_a: CHEBI:15595

[Term]
id: CHEBI:15596
name: sinapic acid (S)-malate ester
alt_id: CHEBI:9154
alt_id: CHEBI:15086
alt_id: CHEBI:26685
def: "The 4-O-(S)-malate derivative of sinapic acid." []
synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapoyl-(S)-malate" RELATED [KEGG COMPOUND:]
synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36188
relationship: is_conjugate_acid_of CHEBI:57426

[Term]
id: CHEBI:30031
name: succinate(2-)
alt_id: CHEBI:22941
alt_id: CHEBI:15125
alt_id: CHEBI:26803
def: "A C4-dicarboxylate that has formula C4H4O4." []
synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI:]
synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30779
is_a: CHEBI:61336
is_a: CHEBI:28965

[Term]
id: CHEBI:16452
name: oxaloacetate(2-)
alt_id: CHEBI:12820
alt_id: CHEBI:25731
alt_id: CHEBI:14703
alt_id: CHEBI:24958
def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid." []
synonym: "oxosuccinate" RELATED [ChEBI:]
synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxaloacetate dianion" RELATED [ChEBI:]
synonym: "oxaloacetate" RELATED [ChEBI:]
synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "oxobutanedioate" RELATED [ChemIDplus:]
synonym: "C4H2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61336
relationship: is_conjugate_acid_of CHEBI:30744

[Term]
id: CHEBI:38715
name: thiomalate(3-)
def: "A carboxylic acid trianion that has formula C4H3O4S." []
synonym: "2-sulfidosuccinate" RELATED [ChEBI:]
synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38710
is_a: CHEBI:38717

[Term]
id: CHEBI:36180
name: butenedioate
alt_id: CHEBI:22957
alt_id: CHEBI:22956
def: "A C4-dicarboxylate that has formula C4H2O4." []
synonym: "but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37155
is_a: CHEBI:61336
is_a: CHEBI:28965

[Term]
id: CHEBI:29806
name: fumarate(2-)
alt_id: CHEBI:24122
alt_id: CHEBI:14284
alt_id: CHEBI:42511
def: "A butenedioate that has formula C4H2O4." []
synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "FUMARATE" RELATED [PDBeChem:]
synonym: "C4H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36180
relationship: is_conjugate_base_of CHEBI:37154
is_a: CHEBI:61336

[Term]
id: CHEBI:17795
name: dihydroxyfumarate(2-)
alt_id: CHEBI:14164
alt_id: CHEBI:23780
def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid." []
synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZCOSCNPHJNQBP-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4593
is_a: CHEBI:61336

[Term]
id: CHEBI:30780
name: maleate(2-)
alt_id: CHEBI:14559
alt_id: CHEBI:25118
def: "A butenedioate that has formula C4H2O4." []
synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "male" RELATED [IUPAC:]
synonym: "C4H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36180
relationship: is_conjugate_base_of CHEBI:37156
is_a: CHEBI:61336

[Term]
id: CHEBI:29995
name: aspartate(2-)
def: "A C4-dicarboxylate that has formula C4H5NO4." []
synonym: "aspartate(2-)" EXACT [JCBN:]
synonym: "aspartic acid dianion" RELATED [JCBN:]
synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminosuccinate" RELATED [ChEBI:]
synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:35391
is_a: CHEBI:61336

[Term]
id: CHEBI:29993
name: L-aspartate(2-)
def: "An aspartate(2-) that has formula C4H5NO4." []
synonym: "(2S)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspartate(2-)" EXACT [JCBN:]
synonym: "L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-aminosuccinate" RELATED [ChEBI:]
synonym: "L-aspartic acid dianion" RELATED [JCBN:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29995
relationship: is_conjugate_base_of CHEBI:29991
is_a: CHEBI:59814

[Term]
id: CHEBI:30407
name: 4-phospho-L-aspartate
alt_id: CHEBI:20471
alt_id: CHEBI:12042
def: "An L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid." []
synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-phospho-L-aspartate" EXACT [ChEBI:]
synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:15836

[Term]
id: CHEBI:18387
name: N-formimidoyl-L-aspartate(2-)
alt_id: CHEBI:12501
alt_id: CHEBI:21702
def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid." []
synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:48427

[Term]
id: CHEBI:33196
name: (3R)-3-hydroxy-L-aspartate(2-)
alt_id: CHEBI:48424
alt_id: CHEBI:12819
alt_id: CHEBI:21283
alt_id: CHEBI:12818
def: "A C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid." []
synonym: "(2S,3R)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-hydroxy-L-aspartate" RELATED [UniProt:]
synonym: "(3R)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "erythro-3-hydroxy-Ls-aspartate" RELATED [IUBMB:]
synonym: "C4H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61336
relationship: is_conjugate_base_of CHEBI:17576

[Term]
id: CHEBI:17838
name: (3S)-3-hydroxy-L-aspartate(2-)
alt_id: CHEBI:12852
def: "A C4-dicarboxylate that has formula C4H5NO5." []
synonym: "(2S,3S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-3-hydroxy-L-aspartate" RELATED [UniProt:]
synonym: "C4H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10696
is_a: CHEBI:61336

[Term]
id: CHEBI:29994
name: D-aspartate(2-)
def: "An aspartate(2-) that has formula C4H5NO4." []
synonym: "(2R)-2-aminosuccinate" RELATED [ChEBI:]
synonym: "D-aspartate(2-)" EXACT [JCBN:]
synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-aspartic acid dianion" RELATED [JCBN:]
synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29995
relationship: is_conjugate_base_of CHEBI:29990

[Term]
id: CHEBI:57542
name: aryl(methyl)malonate(2-)
def: "The dianion formed by loss of a proton from each carboxy group of an aryl(methyl)malonic acid." []
synonym: "C4H3O4R" RELATED FORMULA [ChEBI:]
synonym: "CC([*])(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58948
is_a: CHEBI:28965

[Term]
id: CHEBI:58137
name: 3,4-dihydroxyphthalate(2-)
def: "Dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3." []
synonym: "3,4-dihydroxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyphthalate" RELATED [ChEBI:]
synonym: "3,4-dihydroxyphthalate dianion" RELATED [ChEBI:]
synonym: "C8H4O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXGJCWSBOZXWOV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17416
is_a: CHEBI:28965

[Term]
id: CHEBI:26092
name: phthalate
synonym: "phthalates" RELATED [ChEBI:]
is_a: CHEBI:28965
is_a: CHEBI:22712

[Term]
id: CHEBI:17563
name: phthalate(2-)
alt_id: CHEBI:14831
alt_id: CHEBI:26090
def: "A phthalate that has formula C8H4O4." []
synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30800
is_a: CHEBI:26092

[Term]
id: CHEBI:30043
name: terephthalate(2-)
alt_id: CHEBI:15211
alt_id: CHEBI:26868
def: "A phthalate that has formula C8H4O4." []
synonym: "1,4-benzenedicarboxylate" RELATED [ChemIDplus:]
synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-benzenedicarboxylic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26092
relationship: is_conjugate_base_of CHEBI:30801

[Term]
id: CHEBI:30800
name: phthalate(1-)
def: "A phthalate that has formula C8H5O4." []
synonym: "hydrogen phthalate" RELATED [ChEBI:]
synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26092
relationship: is_conjugate_base_of CHEBI:29069
relationship: is_conjugate_acid_of CHEBI:17563

[Term]
id: CHEBI:52262
name: sodium-binding benzofuran isophthalate
def: "A phthalate that has formula C44H42N2O15." []
synonym: "SBFI" RELATED [ChemIDplus:]
synonym: "Sodium benzofuran isophthalate" RELATED [ChemIDplus:]
synonym: "4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H42N2O15" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGJCNRLBGKEGEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:26092

[Term]
id: CHEBI:36191
name: hexenedioate
synonym: "hexenedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:25781
name: hex-2-enedioate
is_a: CHEBI:36191
relationship: is_conjugate_base_of CHEBI:36192

[Term]
id: CHEBI:30803
name: isophthalate(2-)
def: "A dicarboxylic acid dianion that has formula C8H4O4." []
synonym: "1,3-benzenedicarboxylate" RELATED [ChEBI:]
synonym: "isophthalate" RELATED [IUPAC:]
synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30804
is_a: CHEBI:28965

[Term]
id: CHEBI:29780
name: isochorismate(2-)
def: "A dicarboxylic acid dianion that has formula C10H8O6." []
synonym: "Isochorismate" RELATED [KEGG COMPOUND:]
synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTGWPRCCOQCMGE-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17582
is_a: CHEBI:28965

[Term]
id: CHEBI:16872
name: N-malonylanthranilate
alt_id: CHEBI:7302
alt_id: CHEBI:12514
alt_id: CHEBI:21747
def: "A dicarboxylic acid dianion that has formula C10H7NO5." []
synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52430
is_a: CHEBI:28965

[Term]
id: CHEBI:18325
name: 2-succinatobenzoate
alt_id: CHEBI:12835
alt_id: CHEBI:19778
alt_id: CHEBI:1278
def: "A dicarboxylic acid dianion that has formula C11H8O5." []
synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-succinatobenzoate" RELATED [ChEBI:]
synonym: "2-Succinylbenzoate" RELATED [KEGG COMPOUND:]
synonym: "o-Succinylbenzoate" RELATED [KEGG COMPOUND:]
synonym: "Succinylbenzoate" RELATED [KEGG COMPOUND:]
synonym: "C11H8O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44788
is_a: CHEBI:28965

[Term]
id: CHEBI:36133
name: pentenedioate
synonym: "pentenedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36134
name: glutaconate(2-)
def: "A pentenedioate that has formula C5H4O4." []
synonym: "pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36133
relationship: is_conjugate_base_of CHEBI:36462

[Term]
id: CHEBI:36460
name: (E)-glutaconate(2-)
alt_id: CHEBI:10957
alt_id: CHEBI:18630
def: "A glutaconate(2-) that has formula C5H4O4." []
synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36461
is_a: CHEBI:36134

[Term]
id: CHEBI:23836
name: diphenate(2-)
synonym: "[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19283
is_a: CHEBI:28965

[Term]
id: CHEBI:24521
name: heptenedioate
synonym: "heptenedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:19356
name: 2,4-dihydroxyhept-trans-2-enedioate
is_a: CHEBI:24521

[Term]
id: CHEBI:17205
name: 2-oxohept-3-enedioate
alt_id: CHEBI:11639
alt_id: CHEBI:19750
def: "A heptenedioate that has formula C7H6O5." []
synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxohept-3-ene-1,7-dioate" RELATED [ChEBI:]
synonym: "C7H6O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48061
is_a: CHEBI:24521

[Term]
id: CHEBI:1254
name: cis-2-oxohept-3-enedioic acid
def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." []
synonym: "(3Z)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxohept-3-enedioate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxohept-3-ene-1,7-dioate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC\\C=C/C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24521
is_a: CHEBI:48061

[Term]
id: CHEBI:29934
name: (1s,4s)-prephenate(2-)
alt_id: CHEBI:26256
alt_id: CHEBI:14884
def: "A dicarboxylic acid dianion that has formula C10H8O6." []
synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPWMCUPFBRFMLH-XGAOUMNUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:16666

[Term]
id: CHEBI:24552
name: hexadienedioate
synonym: "hexadienedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36157
name: muconate
def: "A hexadienedioate that has formula C6H4O4." []
synonym: "C6H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24552
relationship: is_conjugate_base_of CHEBI:36504

[Term]
id: CHEBI:32379
name: cis,cis-muconate
alt_id: CHEBI:23258
alt_id: CHEBI:12802
alt_id: CHEBI:23259
alt_id: CHEBI:12785
def: "A muconate that has formula C6H4O4." []
synonym: "(2Z,4Z)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O4" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36157
relationship: is_conjugate_base_of CHEBI:36501

[Term]
id: CHEBI:17589
name: 3-chloro-cis,cis-muconate(2-)
alt_id: CHEBI:11768
alt_id: CHEBI:19980
def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." []
synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1472
is_a: CHEBI:38411

[Term]
id: CHEBI:19298
name: 2,3,5-trichloro-cis,cis-muconate(2-)
def: "A chlorocarboxylic acid anion that has formula C6HCl3O4." []
synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,5-trichloro-cis,cis-muconate" RELATED [UM-BBD:]
synonym: "C6HCl3O4" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38411
relationship: is_conjugate_base_of CHEBI:38427

[Term]
id: CHEBI:11438
name: 2,4-dichloro-cis,cis-muconate(2-)
def: "A 2,4-dichloromuconate(2-) that has formula C6H2Cl2O4." []
synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-DXLKSGPOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17365
is_a: CHEBI:38412

[Term]
id: CHEBI:19375
name: 2,5-dichloro-cis,cis-muconate(2-)
def: "A 2,5-dichloromuconate(2-) that has formula C6H2Cl2O4." []
synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dichloro-cis,cis-muconate" RELATED [UM-BBD:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(\\Cl)=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-ZPUQHVIOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38425

[Term]
id: CHEBI:19504
name: 2-chloro-cis,cis-muconate(2-)
def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." []
synonym: "2-chloro-cis,cis-muconate" RELATED [UM-BBD:]
synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38411
relationship: is_conjugate_base_of CHEBI:27895

[Term]
id: CHEBI:27031
name: cis,trans-muconate
def: "A muconate that has formula C6H4O4." []
synonym: "cis,trans-1,3-butadiene-1,4-dicarboxylate" RELATED [ChEBI:]
synonym: "(E,Z)-muconate" RELATED [ChEBI:]
synonym: "trans,cis-muconate" RELATED [ChEBI:]
synonym: "(2Z,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36157

[Term]
id: CHEBI:27035
name: trans,trans-muconate
def: "A muconate that has formula C6H4O4." []
synonym: "trans,trans-Buta-1,3-diene-1,4-dicarboxylate" RELATED [ChEBI:]
synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "(2E,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-muconate" RELATED [ChEBI:]
synonym: "C6H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36157
relationship: is_conjugate_base_of CHEBI:36502

[Term]
id: CHEBI:28080
name: (2Z,4E)-2-hydroxymuconate(2-)
alt_id: CHEBI:19652
alt_id: CHEBI:1167
def: "A hexadienedioate compound having a 2-hydroxy substituent." []
synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymuconate" RELATED [KEGG COMPOUND:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBEBGTMCZIGUTK-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:53146
is_a: CHEBI:24552

[Term]
id: CHEBI:36165
name: pimelate(2-)
def: "A dicarboxylic acid dianion that has formula C7H10O4." []
synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17774
is_a: CHEBI:28965

[Term]
id: CHEBI:15685
name: L-2-succinylamino-6-oxoheptanedioate(3-)
alt_id: CHEBI:12616
alt_id: CHEBI:10967
alt_id: CHEBI:21789
def: "A tricarboxylic acid trianion that has formula C11H12NO8." []
synonym: "(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-succinyl-L-2-amino-6-oxoheptanedioate" RELATED [IUBMB:]
synonym: "N-succinyl-L-2-amino-6-oxopimelate" RELATED [ChEBI:]
synonym: "C11H12NO8" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35266
is_a: CHEBI:27092

[Term]
id: CHEBI:30719
name: citraconate(2-)
def: "A dicarboxylic acid dianion that has formula C5H4O4." []
synonym: "Citraconate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylmaleate" RELATED [KEGG COMPOUND:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17626
is_a: CHEBI:28965

[Term]
id: CHEBI:36205
name: cyclobutanedicarboxylate
synonym: "cyclobutanedicarboxylates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:35690
name: cyclobutane-1,1-dicarboxylate(2-)
def: "A cyclobutanedicarboxylate that has formula C6H6O4." []
synonym: "cbdca" RELATED [IUPAC:]
synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cbdca(2-)" RELATED [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35694
is_a: CHEBI:36205

[Term]
id: CHEBI:36173
name: pyridinedicarboxylate
synonym: "pyridinedicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36167
name: dipicolinate(2-)
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "pyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipicolinate" RELATED [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46835

[Term]
id: CHEBI:29959
name: quinolinate(2-)
alt_id: CHEBI:26417
alt_id: CHEBI:14975
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinolinate" RELATED [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46828

[Term]
id: CHEBI:46839
name: lutidinate(2-)
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lutidinate" RELATED [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46841

[Term]
id: CHEBI:46861
name: cinchomeronate(2-)
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinchomeronate" RELATED [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46862

[Term]
id: CHEBI:11807
name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylate
def: "A monohydroxypyridine that has formula C8H5NO5." []
synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO5" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:17978

[Term]
id: CHEBI:46871
name: isocinchomeronate(2-)
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46870

[Term]
id: CHEBI:46877
name: dinicotinate(2-)
def: "A pyridinedicarboxylate that has formula C7H3NO4." []
synonym: "dinicotinate" RELATED [ChEBI:]
synonym: "pyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46878

[Term]
id: CHEBI:36193
name: cyclohexadienedicarboxylate
synonym: "cyclohexadienedicarboxylates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:23294
name: cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate
is_a: CHEBI:36193

[Term]
id: CHEBI:15594
name: 3-propylmalate(2-)
alt_id: CHEBI:20196
alt_id: CHEBI:11887
def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid." []
synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-propylsuccinate" RELATED [ChEBI:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOLHYFQEDPGSHZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30850

[Term]
id: CHEBI:30623
name: oxalate(2-)
alt_id: CHEBI:44820
alt_id: CHEBI:14702
alt_id: CHEBI:25729
def: "A dicarboxylic acid dianion that has formula C2O4." []
synonym: "ox" RELATED [IUPAC:]
synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "OXALATE ION" RELATED [PDBeChem:]
synonym: "C2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:46904
is_a: CHEBI:28965

[Term]
id: CHEBI:36154
name: heptadienedioate
synonym: "heptadienedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36155
name: 4-amino-2-oxohepta-3,5-dienedioate
is_a: CHEBI:36154

[Term]
id: CHEBI:23298
name: cis-4-amino-2-oxohepta-3,5-dienedioate
is_a: CHEBI:36155

[Term]
id: CHEBI:27057
name: trans-4-amino-2-oxohepta-3,5-dienedioate
is_a: CHEBI:36155

[Term]
id: CHEBI:19640
name: 2-hydroxyhepta-trans,trans-2,4-dienedioate
is_a: CHEBI:36154

[Term]
id: CHEBI:36175
name: octenedioate
synonym: "octenedioates" RELATED [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36280
name: oct-2-enedioate
is_a: CHEBI:36175

[Term]
id: CHEBI:59039
name: cromoglycate(2-)
def: "The dicarboxylate anion of cromoglycic acid." []
synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cromoglycate" RELATED [ChEBI:]
synonym: "C23H14O11" RELATED FORMULA [ChEBI:]
synonym: "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59774
is_a: CHEBI:28965

[Term]
id: CHEBI:18608
name: 5-methyltetrahydrofolate(2-)
def: "A 5-methyltetrahydrofolate that has formula C20H23N7O6." []
synonym: "(6S)-5-methyltetrahydrofolate" RELATED [ChEBI:]
synonym: "(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20612
relationship: is_conjugate_base_of CHEBI:15641
is_a: CHEBI:28965

[Term]
id: CHEBI:58559
name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-)
def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine." []
synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-QCUJSUFMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28289
is_a: CHEBI:58945
is_a: CHEBI:35693

[Term]
id: CHEBI:58584
name: 20-hydroxy-leukotriene E4(1-)
def: "Conjugate base of 20-hydroxy-leukotriene E4." []
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H36NO6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJRMBXPQAMDCMG-CMJQBAFXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28700
is_a: CHEBI:35693

[Term]
id: CHEBI:57251
name: (3S)-3-hydroxy-L-aspartate(1-)
def: "Conjugate base of (3S)-3-hydroxy-L-aspartic acid." []
synonym: "(2S,3S)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10696
is_a: CHEBI:35693

[Term]
id: CHEBI:58790
name: 3-(1-carboxylatovinyloxy)anthranilate
def: "Dicarboxylate anion of 3-(1-carboxyvinyloxy)anthranilic acid." []
synonym: "2-amino-3-[(1-carboxylatoethenyl)oxy]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7NO5" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGCPIKCAFSGNKM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49194
is_a: CHEBI:35693

[Term]
id: CHEBI:59543
name: coenzyme F420-1(3-)
def: "The tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1." []
synonym: "F420-1(3-)" RELATED [ChEBI:]
synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26N4O15P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVEYWCGUSMKKMF-LADHFWMSSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58944
is_a: CHEBI:59535
is_a: CHEBI:26554
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:59536
relationship: is_conjugate_acid_of CHEBI:59920

[Term]
id: CHEBI:24512
name: heptadienoate
is_a: CHEBI:35693

[Term]
id: CHEBI:35982
name: hepta-4,6-dienoate
is_a: CHEBI:24512

[Term]
id: CHEBI:23256
name: cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:57455
name: (6R)-5,10-methenyltetrahydrofolate
def: "The anion of (6R)-5,10-methenyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." []
synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20N7O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15638
is_a: CHEBI:35693

[Term]
id: CHEBI:57462
name: leukotriene E4(1-)
def: "The leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group." []
synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "leukotriene E4 anion" RELATED [ChEBI:]
synonym: "C23H36NO5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTZRAYGBFWZKMX-FRFVZSDQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15650
is_a: CHEBI:35693
is_a: CHEBI:62942

[Term]
id: CHEBI:57474
name: (R)-S-lactoylglutathionate(1-)
def: "Conjugate base of (R)-S-lactoylglutathione." []
synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-S-lactoylglutathionate anion" RELATED [ChEBI:]
synonym: "C13H20N3O8S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:15694

[Term]
id: CHEBI:58928
name: N-formimidoyl-L-glutamate(1-)
def: "Conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated." []
synonym: "(2S)-2-[(iminiumylmethyl)amino]pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formimidoyl-L-glutamate anion" RELATED [ChEBI:]
synonym: "(2S)-2-[(iminiomethyl)amino]pentanedioate" RELATED [ChEBI:]
synonym: "N-(iminiumylmethyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "C6H9N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7274
is_a: CHEBI:33558
is_a: CHEBI:35693

[Term]
id: CHEBI:58934
name: 2,2'-iminodipropanoate(1-)
def: "Conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated." []
synonym: "2,2'-azaniumyldipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-iminodipropanoate anion" RELATED [ChEBI:]
synonym: "2,2'-iminodipropionate(1-)" RELATED [ChEBI:]
synonym: "2,2'-ammoniodipropanoate" RELATED [ChEBI:]
synonym: "2-[(1-carboxylatoethyl)azaniumyl]propanoate" RELATED [ChEBI:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "CC([NH2+]C(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:857
is_a: CHEBI:35693

[Term]
id: CHEBI:57567
name: N(6)-(1,2-dicarboxylatoethyl)-AMP(4-)
alt_id: CHEBI:22262
def: "Tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion" RELATED [ChEBI:]
synonym: "N-(1,2-dicarboxylatoethyl)-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14N5O11P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15919
is_a: CHEBI:58945
is_a: CHEBI:35693

[Term]
id: CHEBI:59920
name: coenzyme F420-1(4-)
def: "The tetraanion of coenzyme F420-1 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." []
synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme F420-1 tetraanion" RELATED [ChEBI:]
synonym: "coenzyme F420-1" RELATED [UniProt:]
synonym: "C24H25N4O15P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXLZCIMPZIERNZ-LADHFWMSSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59543
is_a: CHEBI:26554
is_a: CHEBI:35693

[Term]
id: CHEBI:57639
name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)
def: "Conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3." []
synonym: "4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:]
synonym: "(2E,4Z,6S)-6-ammonio-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" RELATED [ChEBI:]
synonym: "(2E,4Z,6S)-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(=C\\C=O)\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNEGJFDTWWXQES-QTWONPPNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:16098

[Term]
id: CHEBI:57661
name: O-succinyl-L-homoserinate(1-)
def: "The conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-4-[(3-carboxylatopropanoyl)oxy]butanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropanoyl)oxy]butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-succinyl-L-homoserinate anion" RELATED [ChEBI:]
synonym: "C8H12NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16160

[Term]
id: CHEBI:57662
name: S-carboxylatomethyl-L-cysteine(1-)
def: "The conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." []
synonym: "(2R)-2-azaniumyl-3-[(carboxylatomethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-carboxymethyl-L-cysteine anion" RELATED [ChEBI:]
synonym: "S-(carboxylatomethyl)-L-cysteine" RELATED [ChEBI:]
synonym: "(2R)-2-ammonio-3-[(carboxylatomethyl)sulfanyl]propanoate" RELATED [ChEBI:]
synonym: "C5H8NO4S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:16163

[Term]
id: CHEBI:60306
name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate
def: "Transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate." []
synonym: "endo-oxabicyclic dicarboxylate" RELATED [ChEBI:]
synonym: "8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "endo-oxabicyclic" RELATED [SUBMITTER:]
synonym: "C10H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRZHNRULRHECRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:60328

[Term]
id: CHEBI:57710
name: 5,12-dihydroxanthommatin(1-)
def: "Conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group." []
synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,12-dihydroxanthommatin anion" RELATED [ChEBI:]
synonym: "C20H14N3O8" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSRZQBTZCCBWOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:16274

[Term]
id: CHEBI:57736
name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-)
def: "A trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine trianion" RELATED [ChEBI:]
synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXBLSQNZKMJACT-SUZIGWMFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16329
is_a: CHEBI:59737
is_a: CHEBI:35693

[Term]
id: CHEBI:57788
name: isonocardicin A(1-)
def: "Conjugate base of isonocardicin A where both carboxy groups are deprotonated while the homoserine amino group is protonated; major species at pH 7.3." []
synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isonocardicin A anion" RELATED [ChEBI:]
synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-SWEPBHGFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16483
is_a: CHEBI:35693
is_a: CHEBI:33558

[Term]
id: CHEBI:57818
name: 5,10-methylenetetrahydromethanopterin(3-)
def: "Trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." []
synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10-methylenetetrahydromethanopterin trianion" RELATED [ChEBI:]
synonym: "C31H42N6O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBMIGEWJAPFSQI-CAFBYHECSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:16568

[Term]
id: CHEBI:57976
name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate
def: "Trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3." []
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate trianion" RELATED [ChEBI:]
synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate(3-)" RELATED [ChEBI:]
synonym: "C7H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTGSUEIQIFKYDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16989
is_a: CHEBI:35693

[Term]
id: CHEBI:58103
name: 5,6,7,8-tetrahydromethanopterin(3-)
def: "Trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." []
synonym: "5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:]
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H42N6O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCBIBGUJSMHIAI-LHIIQLEZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17321
is_a: CHEBI:58945
is_a: CHEBI:35693

[Term]
id: CHEBI:58116
name: 5-methyl-5,6,7,8-tetrahydromethanopterin(3-)
def: "Trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." []
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:]
synonym: "C31H44N6O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWBKYDXMQNCIAW-ZQPYBXQSSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:17349

[Term]
id: CHEBI:58126
name: porphobilinogen(1-)
def: "Conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "porphobilinogen anion" RELATED [ChEBI:]
synonym: "3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17381
is_a: CHEBI:35693

[Term]
id: CHEBI:58158
name: aminomalonate(1-)
def: "Conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "2-azaniumylpropanedioate" RELATED [ChEBI:]
synonym: "aminomalonate" RELATED [ChEBI:]
synonym: "azaniumylpropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "azaniumylmalonate" RELATED [IUPAC:]
synonym: "aminomalonate dianion" RELATED [ChEBI:]
synonym: "ammoniomalonate" RELATED [IUPAC:]
synonym: "C3H4NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JINBYESILADKFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17475
is_a: CHEBI:35693
is_a: CHEBI:33558

[Term]
id: CHEBI:58180
name: L-arogenate(1-)
def: "Conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "L-arogenate" RELATED [ChEBI:]
synonym: "L-arogenate anion" RELATED [ChEBI:]
synonym: "1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIEILDYWGANZNH-DSQUFTABSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35693
relationship: is_conjugate_base_of CHEBI:17530

[Term]
id: CHEBI:60894
name: (3S)-3-hydroxy-D-aspartate(1-)
def: "A D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." []
synonym: "erythro-beta-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "(2R,3S)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [UniProt:]
synonym: "erythro-3-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "D-erythro-3-hydroxyaspartate" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "C4H6NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-NCGGTJAESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60895
relationship: is_conjugate_base_of CHEBI:60893
is_a: CHEBI:35693

[Term]
id: CHEBI:58196
name: (3R)-3-hydroxy-L-aspartate(1-)
def: "Conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-hydroxy-L-aspartate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-L-aspartate anion" RELATED [ChEBI:]
synonym: "C4H6NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17576
is_a: CHEBI:59814
is_a: CHEBI:35693

[Term]
id: CHEBI:60898
name: (3R)-3-hydroxy-D-aspartate(1-)
def: "A D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." []
synonym: "(2R,3R)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-beta-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "D-threo-3-hydroxyaspartate" RELATED [ChEBI:]
synonym: "threo-3-hydroxy-D-aspartate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [UniProt:]
synonym: "C4H6NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-JCYAYHJZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60895
relationship: is_conjugate_base_of CHEBI:60897
is_a: CHEBI:35693

[Term]
id: CHEBI:61221
name: penicilloate anion
def: "A dicarboxylic acid anion arising from deprotonation of at least one of the carboxy groups of a penicilloic acid." []
synonym: "penicilloate anions" RELATED [ChEBI:]
is_a: CHEBI:35693

[Term]
id: CHEBI:61220
name: benzylpenicilloate(1-)
def: "A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from depeoronation of one of the two carboxy groups." []
synonym: "benzylpenicilloate" RELATED [ChEBI:]
synonym: "benzylpenicilloate anion" RELATED [ChEBI:]
synonym: "(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid" RELATED [ChemIDplus:]
synonym: "C16H19N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61221
relationship: is_conjugate_base_of CHEBI:61222

[Term]
id: CHEBI:62524
name: penicilloate(2-)
def: "A penicilloate anion arising from deprotonation of both carboxy groups of a penicilloic acid." []
synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:61221
relationship: is_conjugate_base_of CHEBI:7968

[Term]
id: CHEBI:18327
name: N-formimidoyl-L-glutamate(2-)
alt_id: CHEBI:12502
alt_id: CHEBI:21705
def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid." []
synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7274
is_a: CHEBI:35693
is_a: CHEBI:33558

[Term]
id: CHEBI:21704
name: N-formimino-L-glutamate
is_a: CHEBI:18327
is_a: CHEBI:33558

[Term]
id: CHEBI:29987
name: glutamate(2-)
def: "A dicarboxylic acid anion that has formula C5H7NO4." []
synonym: "glutamic acid dianion" RELATED [JCBN:]
synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutamate(2-)" EXACT [JCBN:]
synonym: "glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:14321
is_a: CHEBI:35693

[Term]
id: CHEBI:29989
name: D-glutamate(2-)
def: "A glutamate(2-) that has formula C5H7NO4." []
synonym: "D-glutamic acid dianion" RELATED [JCBN:]
synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutamate(2-)" EXACT [JCBN:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29987
relationship: is_conjugate_base_of CHEBI:29986

[Term]
id: CHEBI:29988
name: L-glutamate(2-)
def: "A glutamate(2-) that has formula C5H7NO4." []
synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamate(2-)" EXACT [JCBN:]
synonym: "L-glutamic acid dianion" RELATED [JCBN:]
synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29987
relationship: is_conjugate_base_of CHEBI:29985
is_a: CHEBI:59814

[Term]
id: CHEBI:17299
name: 4-methylene-L-glutamate(2-)
alt_id: CHEBI:12026
alt_id: CHEBI:20444
def: "An alpha-amino-acid anion that has formula C6H7NO4." []
synonym: "(2S)-2-amino-4-methylenepentanedioate" RELATED [IUPAC:]
synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:58733

[Term]
id: CHEBI:58627
name: gibberellin A12(2-)
def: "A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12." []
synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJFQJDAESQJXTG-UFUZVNNQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30088
is_a: CHEBI:59139
is_a: CHEBI:35693

[Term]
id: CHEBI:35757
name: monocarboxylic acid anion
alt_id: CHEBI:25382
alt_id: CHEBI:13657
alt_id: CHEBI:3407
def: "A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated." []
synonym: "monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "monocarboxylates" RELATED [ChEBI:]
synonym: "monocarboxylate" RELATED [UniProt:]
synonym: "Monocarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Carboxylate" RELATED [KEGG COMPOUND:]
synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:29067

[Term]
id: CHEBI:30066
name: thioglycolate(1-)
alt_id: CHEBI:15236
alt_id: CHEBI:26966
def: "A monocarboxylic acid anion that has formula C2H3O2S." []
synonym: "mercaptoacetate" RELATED [ChEBI:]
synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30065
relationship: is_conjugate_acid_of CHEBI:47869

[Term]
id: CHEBI:18071
name: (methylthio)acetate
alt_id: CHEBI:44116
alt_id: CHEBI:22059
alt_id: CHEBI:12773
def: "A monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid." []
synonym: "(methylthio)acetate(1-)" RELATED [ChEBI:]
synonym: "S-methylthioglycolate" RELATED [ChEBI:]
synonym: "(methylthio)acetate anion" RELATED [ChEBI:]
synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-methylthioglycollic acid anion" RELATED [ChEBI:]
synonym: "[METHYLTHIO]ACETATE" RELATED [PDBeChem:]
synonym: "(methylsulfanyl)acetate" RELATED [PDBeChem:]
synonym: "C3H5O2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:47870

[Term]
id: CHEBI:30089
name: acetate
alt_id: CHEBI:13704
alt_id: CHEBI:40480
alt_id: CHEBI:22165
def: "The conjugate base of acetic acid." []
synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "CH3-COO(-)" RELATED [IUPAC:]
synonym: "Azetat" RELATED [ChEBI:]
synonym: "Ethanoat" RELATED [ChEBI:]
synonym: "MeCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "ethanoate" RELATED [ChEBI:]
synonym: "acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACETATE ION" RELATED [PDBeChem:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
synonym: "CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15366
is_a: CHEBI:35757

[Term]
id: CHEBI:23123
name: chloroacetate
def: "A monocarboxylic acid anion that is the conjugate base of chloroacetic acid." []
synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI:]
synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloroacetate(1-)" RELATED [ChEBI:]
synonym: "monochloroacetate anion" RELATED [ChEBI:]
synonym: "chloroacetate anion" RELATED [ChEBI:]
synonym: "monochloroacetic acid anion" RELATED [ChEBI:]
synonym: "chloroacetate" EXACT [UniProt:]
synonym: "mono-chloroacetate" RELATED [ChEBI:]
synonym: "C2H2ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27869
is_a: CHEBI:35757

[Term]
id: CHEBI:28240
name: dichloroacetate
alt_id: CHEBI:23694
def: "A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid." []
synonym: "dichloroacetate ion" RELATED [ChemIDplus:]
synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloracetate" RELATED [ChemIDplus:]
synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus:]
synonym: "C2HCl2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:36386

[Term]
id: CHEBI:27455
name: trichloroacetate
alt_id: CHEBI:27094
def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid." []
synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,2-trichloroacetate" RELATED [ChEBI:]
synonym: "trichloroacetate anion" RELATED [ChEBI:]
synonym: "trichloroacetate(1-)" RELATED [ChemIDplus:]
synonym: "trichloroacetic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C2Cl3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30956

[Term]
id: CHEBI:23715
name: difluoroacetate
def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid." []
synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2CHCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "C2HF2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:23716
is_a: CHEBI:35757
is_a: CHEBI:37143

[Term]
id: CHEBI:18172
name: fluoroacetate
alt_id: CHEBI:24063
alt_id: CHEBI:14273
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of fluoroacetic acid." []
synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "FCH2CO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30775

[Term]
id: CHEBI:27110
name: trifluoroacetate
def: "A monocarboxylic acid anion that has formula C2F3O2." []
synonym: "CF3COO(-)" RELATED [ChEBI:]
synonym: "tfa" RELATED [IUPAC:]
synonym: "CF3CO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoroacetic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "trifluoroacetate" EXACT [ChEBI:]
synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2F3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45892
is_a: CHEBI:35757

[Term]
id: CHEBI:60868
name: DOSPA trifluoroacetate
def: "A quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion." []
synonym: "2,3-dioleyloxy-N-[2-(sperminecarboxamido)ethyl]-N,N-dimethyl-1-propanaminium trifluoroacetate" RELATED [ChEBI:]
synonym: "DOSPA" RELATED [SUBMITTER:]
synonym: "N-(2-{[N(2),N(5)-bis(3-aminopropyl)ornithyl]amino}ethyl)-N,N-dimethyl-2,3-bis[(9Z)-octadec-9-en-1-yloxy]propan-1-aminium trifluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H111F3N6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(F)(F)F.CCCCCCCC\\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XULFJDKZVHTRLG-JDVCJPALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:26735

[Term]
id: CHEBI:16237
name: 4-chlorophenylacetate
alt_id: CHEBI:20342
alt_id: CHEBI:11975
alt_id: CHEBI:11976
def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid." []
synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDPKJZJVTHSESZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30749

[Term]
id: CHEBI:28440
name: (2,6-dihydroxyphenyl)acetate
alt_id: CHEBI:19400
def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." []
synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dihydroxyphenylacetate" RELATED [KEGG COMPOUND:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(O)c1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CROCAQYJJNCZQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:952
is_a: CHEBI:36059

[Term]
id: CHEBI:16169
name: homogentisate
alt_id: CHEBI:24615
alt_id: CHEBI:14410
alt_id: CHEBI:11452
def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group." []
synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c(CC([O-])=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44747
is_a: CHEBI:36059

[Term]
id: CHEBI:18401
name: phenylacetate
alt_id: CHEBI:14779
alt_id: CHEBI:25975
def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." []
synonym: "phenylacetate(1-)" RELATED [ChEBI:]
synonym: "phenylacetic acid anion" RELATED [ChEBI:]
synonym: "phenylacetate anion" RELATED [ChEBI:]
synonym: "2-phenylethanoate" RELATED [ChEBI:]
synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30745

[Term]
id: CHEBI:17612
name: (3,4-dihydroxyphenyl)acetate
alt_id: CHEBI:11697
alt_id: CHEBI:11696
alt_id: CHEBI:19889
def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." []
synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoprotocatechuate" RELATED [ChEBI:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:41941
is_a: CHEBI:36059

[Term]
id: CHEBI:25147
name: mandelate
def: "A hydroxy monocarboxylic acid anion that has formula C8H7O3." []
synonym: "alpha-hydroxybenzeneacetate" RELATED [ChEBI:]
synonym: "alpha-hydroxybenzeneacetic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mandelate ion" RELATED [ChemIDplus:]
synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [ChEBI:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35825
is_a: CHEBI:36059

[Term]
id: CHEBI:32382
name: (R)-mandelate
alt_id: CHEBI:18688
alt_id: CHEBI:11004
def: "A mandelate that has formula C8H7O3." []
synonym: "(R)-2-Hydroxy-2-phenylacetate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25147
relationship: is_conjugate_base_of CHEBI:17656

[Term]
id: CHEBI:17756
name: (S)-mandelate
alt_id: CHEBI:11067
alt_id: CHEBI:18786
alt_id: CHEBI:11034
def: "A mandelate that has formula C8H7O3." []
synonym: "(2S)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25147
relationship: is_conjugate_base_of CHEBI:32800

[Term]
id: CHEBI:27622
name: vanillylmandelate
alt_id: CHEBI:1573
alt_id: CHEBI:20105
def: "The conjugate base of vanillylmandelic acid." []
synonym: "vanilmandelate" RELATED [ChEBI:]
synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methoxy-4-hydroxymandelate" RELATED [KEGG COMPOUND:]
synonym: "C9H9O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059

[Term]
id: CHEBI:32804
name: 4-hydroxymandelate
alt_id: CHEBI:12008
alt_id: CHEBI:20409
def: "A 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid." []
synonym: "hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58896
is_a: CHEBI:33853
relationship: is_conjugate_base_of CHEBI:16388

[Term]
id: CHEBI:27996
name: (R)-4-hydroxymandelate
alt_id: CHEBI:18671
def: "A 4-hydroxymandelate that has formula C8H7O4." []
synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32803
is_a: CHEBI:32804

[Term]
id: CHEBI:17210
name: (S)-4-hydroxymandelate
alt_id: CHEBI:11032
alt_id: CHEBI:18757
alt_id: CHEBI:11052
def: "A 4-hydroxymandelate that has formula C8H7O4." []
synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32802
is_a: CHEBI:32804

[Term]
id: CHEBI:29805
name: glycolate
alt_id: CHEBI:14348
alt_id: CHEBI:24388
def: "A hydroxy monocarboxylic acid anion that has formula C2H3O3." []
synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O3" RELATED FORMULA [ChEBI:]
synonym: "OCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17497

[Term]
id: CHEBI:19763
name: 2-phosphoglycolate
relationship: is_conjugate_base_of CHEBI:17150
is_a: CHEBI:29805

[Term]
id: CHEBI:19733
name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate
def: "A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid." []
synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" RELATED [UM-BBD:]
synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13O3" RELATED FORMULA [UM-BBD:]
synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJJNLVMCZZZXFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28045
is_a: CHEBI:35974
is_a: CHEBI:3992

[Term]
id: CHEBI:20479
name: (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate
def: "A butenolide that has formula C6H4O7S." []
synonym: "4-sulfolactone" RELATED [UM-BBD:]
synonym: "(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxymethyl-4-sulfobut-2-en-4-olide" RELATED [UM-BBD:]
synonym: "C6H4O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEEOYKXHMIPYQX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:50523

[Term]
id: CHEBI:48999
name: 4-hydroxyphenylacetate
def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid." []
synonym: "4-hydroxybenzeneacetate" RELATED [ChEBI:]
synonym: "(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(p-hydroxyphenyl)acetate" RELATED [ChEBI:]
synonym: "2-(4-hydroxyphenyl)ethanoate" RELATED [ChEBI:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18101
is_a: CHEBI:35757

[Term]
id: CHEBI:35902
name: oxo monocarboxylic acid anion
alt_id: CHEBI:35901
alt_id: CHEBI:35178
synonym: "oxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35903
is_a: CHEBI:35757

[Term]
id: CHEBI:35973
name: 3-oxo monocarboxylic acid anion
def: "An oxo monocarboxylic acid anion having the oxo group located at the 3-position (R = H or organyl group)." []
synonym: "3-oxo monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "a 3-oxo acid" RELATED [UniProt:]
synonym: "C3O3R3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C([*])([*])C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:19680
name: 2-methylacetoacetate
synonym: "2-methyl-3-oxobutyrate" RELATED [ChEBI:]
synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CC(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCXJINGJZAOJHR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:37079

[Term]
id: CHEBI:16944
name: L-2-amino-3-oxobutanoate
alt_id: CHEBI:21195
alt_id: CHEBI:6156
alt_id: CHEBI:13048
def: "A 3-oxo monocarboxylic acid anion that has formula C4H6NO3." []
synonym: "(2S)-2-amino-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Amino-acetoacetate" RELATED [KEGG COMPOUND:]
synonym: "L-2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:40673
is_a: CHEBI:35973
is_a: CHEBI:59814

[Term]
id: CHEBI:17982
name: 6-acetamido-3-oxohexanoate
alt_id: CHEBI:12203
alt_id: CHEBI:20154
alt_id: CHEBI:20692
def: "A 3-oxo monocarboxylic acid anion that has formula C8H12NO4." []
synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GICCYAKQXAHHKY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:2165

[Term]
id: CHEBI:33190
name: 3-oxopropanoate
alt_id: CHEBI:14564
alt_id: CHEBI:20180
alt_id: CHEBI:11877
def: "A 3-oxo monocarboxylic acid anion that has formula C3H3O3." []
synonym: "formylacetate" RELATED [ChEBI:]
synonym: "3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "malonic semialdehyde" RELATED [UM-BBD:]
synonym: "C3H3O3" RELATED FORMULA [UM-BBD:]
synonym: "[H]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:17960

[Term]
id: CHEBI:29743
name: 3-oxododecanoate
alt_id: CHEBI:20167
alt_id: CHEBI:11873
def: "A 3-oxo monocarboxylic acid anion that has formula C12H21O3." []
synonym: "3-oxododecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxododecanoate" EXACT [UniProt:]
synonym: "3-Oxododecanoate" EXACT [KEGG COMPOUND:]
synonym: "C12H21O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:18037

[Term]
id: CHEBI:49256
name: (S)-2-acetyl-2-hydroxybutanoate
def: "A 3-oxo monocarboxylic acid anion that has formula C6H9O4." []
synonym: "(S)-2-Aceto-2-hydroxybutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-acetyl-2-hydroxybutyrate" RELATED [ChEBI:]
synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@](O)(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:27681

[Term]
id: CHEBI:58034
name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-)
def: "Conjugate base of flavonol 3-O-(6-O-malonyl-beta-D-glucoside)." []
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H16O11R5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17155
is_a: CHEBI:35973

[Term]
id: CHEBI:58577
name: biochanin A 7-O-beta-D-glucoside 6''-O-malonate
def: "Conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)." []
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H23O13" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRCBYTZZZFFKEN-RBZNUJCTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28556
is_a: CHEBI:35973

[Term]
id: CHEBI:58671
name: L-3-oxoalaninate
def: "An L-amino acid anion, being the conjugate base of L-3-oxoalanine." []
synonym: "(2S)-2-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-formylglycinate" RELATED [ChEBI:]
synonym: "C3H4NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37012
is_a: CHEBI:35973
is_a: CHEBI:59814

[Term]
id: CHEBI:58775
name: 3-oxo-3-ureidopropanoate
def: "Conjugate base of 3-oxo-3-ureidopropanoic acid." []
synonym: "3-(carbamoylamino)-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCUUMUFWVSUBOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:49049

[Term]
id: CHEBI:57414
name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate
def: "Conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid." []
synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CC[C@@H](CC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYPXGAVDTZXOLE-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15567
is_a: CHEBI:36059
is_a: CHEBI:35973

[Term]
id: CHEBI:57700
name: 2-methyl-3-oxopropanoate
def: "The conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3." []
synonym: "2-methyl-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16256
is_a: CHEBI:35973

[Term]
id: CHEBI:62413
name: (S)-methylmalonate semialdehyde
def: "2-Methyl-3-oxopropanoate with S configuration at the chiral centre." []
synonym: "(S)-ch3-malonate-semialdehyde (1-)" RELATED [SUBMITTER:]
synonym: "(S)-Me-malonate-semialdehyde(1-)" RELATED [ChEBI:]
synonym: "(S)-2-methyl-3-oxopropanoate (1-)" RELATED [SUBMITTER:]
synonym: "(S)-methylmalonate semialdehyde" EXACT [UniProt:]
synonym: "(2S)-2-methyl-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27821
is_a: CHEBI:57700

[Term]
id: CHEBI:57958
name: 3-dehydro-L-threonate
def: "The conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3." []
synonym: "3-dehydro-L-threonate anion" RELATED [ChEBI:]
synonym: "3-dehydro-L-threonate(1-)" RELATED [ChEBI:]
synonym: "(2R)-2,4-dihydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCSGVVIUUUPOOJ-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16943
is_a: CHEBI:36059
is_a: CHEBI:35973

[Term]
id: CHEBI:57978
name: 2-hydroxy-3-oxopropanoate
def: "The conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3." []
synonym: "2-hydroxy-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-oxopropanoate(1-)" RELATED [ChEBI:]
synonym: "2-hydroxy-3-oxopropanoate anion" RELATED [ChEBI:]
synonym: "C3H3O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16992
is_a: CHEBI:36059
is_a: CHEBI:35973

[Term]
id: CHEBI:13705
name: acetoacetate
def: "A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group." []
synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus:]
synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus:]
synonym: "acetoacetate" EXACT [UniProt:]
synonym: "Acetoacetate" EXACT [KEGG COMPOUND:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15344
is_a: CHEBI:35973

[Term]
id: CHEBI:35974
name: 4-oxo monocarboxylic acid anion
synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:15777
name: 4-oxocyclohexanecarboxylate
alt_id: CHEBI:20464
alt_id: CHEBI:12039
def: "A 4-oxo monocarboxylic acid anion that has formula C7H9O3." []
synonym: "4-Oxocyclohexanecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "4-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ketocyclohexanecarboxylate" RELATED [ChEBI:]
synonym: "C7H9O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35974

[Term]
id: CHEBI:57583
name: 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
def: "Conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid." []
synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQEPLNUEGNSUTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15953
is_a: CHEBI:35974

[Term]
id: CHEBI:57706
name: 4-oxobutanoate
def: "The conjugate base of 4-oxobutanoic acid; major species at pH 7.3." []
synonym: "succinate semialdehyde" RELATED [ChEBI:]
synonym: "4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35974
relationship: is_conjugate_base_of CHEBI:16265

[Term]
id: CHEBI:57777
name: 1,4,5,6-tetrahydro-6-oxonicotinate
def: "The conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3." []
synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,6-tetrahydro-6-oxonicotinate anion" RELATED [ChEBI:]
synonym: "C6H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDKCWSUZEUBWLP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16453
is_a: CHEBI:35974

[Term]
id: CHEBI:57849
name: (R)-4-dehydropantoate
def: "Conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3." []
synonym: "(R)-4-dehydropantoate anion" RELATED [ChEBI:]
synonym: "(R)-4-dehydropantoate(1-)" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVMPYIKTQSOMHA-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16654
is_a: CHEBI:36059
is_a: CHEBI:35974

[Term]
id: CHEBI:58135
name: 2-(hydroxymethyl)-4-oxobutanoate
def: "The conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3." []
synonym: "2-(hydroxymethyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(CC=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZXWGGGNYORFOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17413
is_a: CHEBI:36059
is_a: CHEBI:35974

[Term]
id: CHEBI:61150
name: 2,3-dihydro-3-oxoanthranilate
def: "A 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid." []
synonym: "6-amino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO3" RELATED FORMULA [ChEBI:]
synonym: "NC1C(=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNGLBZLLWEIQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35974
is_a: CHEBI:35902
relationship: is_conjugate_base_of CHEBI:61149

[Term]
id: CHEBI:35975
name: 5-oxo monocarboxylic acid anion
synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:20051
name: 3-hydroxy-5-oxohexanoate
synonym: "CC(=O)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APWDZEIBFNZVND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35975
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:37032

[Term]
id: CHEBI:12154
name: 5-oxohexanoate
def: "An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group." []
synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-ketocaproate" RELATED [ChEBI:]
synonym: "4-acetylbutyrate" RELATED [ChEBI:]
synonym: "delta-oxocaproate" RELATED [ChEBI:]
synonym: "5-ketohexanoate" RELATED [ChEBI:]
synonym: "5-ketocaproate" RELATED [ChEBI:]
synonym: "gamma-acetylbutyrate" RELATED [ChEBI:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15888
is_a: CHEBI:35975
is_a: CHEBI:59558
is_a: CHEBI:59836

[Term]
id: CHEBI:16120
name: 5-oxopentanoate
alt_id: CHEBI:12156
alt_id: CHEBI:24328
alt_id: CHEBI:20623
alt_id: CHEBI:14323
def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group." []
synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxovalerate" RELATED [ChEBI:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35975
relationship: is_conjugate_base_of CHEBI:39153
is_a: CHEBI:58951
is_a: CHEBI:26643
is_a: CHEBI:25798

[Term]
id: CHEBI:58431
name: jasmonate
def: "Conjugate base of jasmonic acid." []
synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18292
is_a: CHEBI:35975

[Term]
id: CHEBI:58863
name: futalosinate
def: "Conjugate base of futalosine." []
synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H17N4O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEDWXCWBMDQNCV-SCFUHWHPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51310
is_a: CHEBI:35975

[Term]
id: CHEBI:58864
name: dehypoxanthine futalosinate
def: "Conjugate base of dehypoxanthine futalosine." []
synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H15O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWPBBHHZDYSYMS-ZXRVKKJVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51312
is_a: CHEBI:35975

[Term]
id: CHEBI:57587
name: stipitatate(2-)
def: "Dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups." []
synonym: "stipitatate dianion" RELATED [ChEBI:]
synonym: "3-hydroxy-6-oxido-5-oxocyclohepta-1,3,6-triene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc([O-])c(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANEBWDNUQVPSJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15957
is_a: CHEBI:35975
is_a: CHEBI:36059

[Term]
id: CHEBI:57626
name: limonin 17-beta-D-glucoside(1-)
def: "The conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group." []
synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "limonin 17-beta-D-glucoside anion" RELATED [ChEBI:]
synonym: "C32H41O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYIKIBQJAJRKQM-WNCNYDOCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16063
is_a: CHEBI:35975
is_a: CHEBI:23931
is_a: CHEBI:22798

[Term]
id: CHEBI:57949
name: 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-)
def: "Trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." []
synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate trianion" RELATED [ChEBI:]
synonym: "2-deoxy-6-O-phosphonato-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:]
synonym: "(3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate" RELATED [IUPAC:]
synonym: "C6H8O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLUPOJQIFXQXIT-CVYQJGLWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16925
is_a: CHEBI:58945
is_a: CHEBI:35975
is_a: CHEBI:36059

[Term]
id: CHEBI:58219
name: mevaldate
def: "A hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3." []
synonym: "3-hydroxy-3-methyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mevaldate anion" RELATED [ChEBI:]
synonym: "mevaldate(1-)" RELATED [ChEBI:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWCYSIIDJAVQSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17646
is_a: CHEBI:35975
is_a: CHEBI:36059

[Term]
id: CHEBI:58284
name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate
def: "The 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid." []
synonym: "C12H9O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDRDHXDYMGUCKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17820
is_a: CHEBI:35975

[Term]
id: CHEBI:35976
name: 6-oxo monocarboxylic acid anion
synonym: "6-oxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:18322
name: 6-oxohexanoate
alt_id: CHEBI:12226
alt_id: CHEBI:22265
alt_id: CHEBI:20749
def: "A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "adipate semialdehyde" RELATED [UM-BBD:]
synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2490
is_a: CHEBI:35976
is_a: CHEBI:59203
is_a: CHEBI:22266

[Term]
id: CHEBI:29001
name: (3R)-3-isopropenyl-6-oxoheptanoate
alt_id: CHEBI:202
alt_id: CHEBI:18560
def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." []
synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:]
synonym: "(3R)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:]
synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-SECBINFHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
relationship: is_conjugate_base_of CHEBI:37287

[Term]
id: CHEBI:18540
name: (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate
def: "A 6-oxo monocarboxylic acid anion that has formula C8H7O4." []
synonym: "(2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate" EXACT [UM-BBD:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)C=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3-,7-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJIODCHLKBGSCT-QVXLNCAUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:20745
name: (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate
def: "A 6-oxo monocarboxylic acid anion that has formula C16H11Cl4O4." []
synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" RELATED [UM-BBD:]
synonym: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTGDEXKGRFRGPM-ZGCJARKRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
is_a: CHEBI:36059
is_a: CHEBI:36683

[Term]
id: CHEBI:29000
name: (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate
alt_id: CHEBI:2225
alt_id: CHEBI:20744
def: "A 6-oxo monocarboxylic acid anion that has formula C14H8Cl5O4." []
synonym: "(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate" RELATED [KEGG COMPOUND:]
synonym: "C14H8Cl5O4" RELATED FORMULA [ChEBI:]
synonym: "C14H9Cl5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\C(C([O-])=O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXBWHTRCTIAYBX-ZCRLHDOISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
is_a: CHEBI:36059
is_a: CHEBI:36683

[Term]
id: CHEBI:28977
name: 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate
alt_id: CHEBI:1120
alt_id: CHEBI:19601
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:28961
name: 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate
alt_id: CHEBI:19620
alt_id: CHEBI:1138
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:19622
name: 2-hydroxy-6-oxoocta-2,4-dienoate
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:19327
name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate
def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O6." []
synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate" RELATED [UM-BBD:]
synonym: "C12H9O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CULGWEQEASHZHP-NINQLNBYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28990
is_a: CHEBI:35976

[Term]
id: CHEBI:36538
name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate
alt_id: CHEBI:19617
def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O5." []
synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate" RELATED [UM-BBD:]
synonym: "C12H9O5" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWGXDZHCLRMDFE-TZFLZTJBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1135
is_a: CHEBI:35976

[Term]
id: CHEBI:211
name: (3S)-3-isopropenyl-6-oxoheptanoate
def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." []
synonym: "(3S)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:]
synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:]
synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-VIFPVBQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
relationship: is_conjugate_base_of CHEBI:37291

[Term]
id: CHEBI:58434
name: cis,trans-4-hydroxymuconic semialdehyde(1-)
def: "Conjugate base of cis,trans-4-hydroxymuconic semialdehyde." []
synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(\\C=C/C([O-])=O)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOJKLHNRGFVOS-REDYYMJGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18301
is_a: CHEBI:35976

[Term]
id: CHEBI:58607
name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
def: "Conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid." []
synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(=O)C(\\C)=C/C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3-,16-6+/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRJXKKSJPNWKCP-PBEJIIKFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:29086

[Term]
id: CHEBI:58736
name: (S)-5-oxo-2,5-dihydro-2-furylacetate
def: "Conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid." []
synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48068
is_a: CHEBI:35976

[Term]
id: CHEBI:57729
name: 3alpha-hydroxyglycyrrhetinate
def: "The conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3." []
synonym: "3alpha-hydroxyglycyrrhetinate anion" RELATED [ChEBI:]
synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H45O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-GBWCSKBLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16317
is_a: CHEBI:35976

[Term]
id: CHEBI:57760
name: 3-oxoglycyrrhetinate
def: "The conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3." []
synonym: "3,11-dioxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H43O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16404
is_a: CHEBI:35976

[Term]
id: CHEBI:58068
name: 2-hydroxy-6-oxohexa-2,4-dienoate
def: "The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3." []
synonym: "2-hydroxy-6-oxohexa-2,4-dienoate anion" RELATED [ChEBI:]
synonym: "2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [ChEBI:]
synonym: "2-hydroxy-6-oxohexa-2,4-dienoate(1-)" RELATED [ChEBI:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C=C(/O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGLCZTRXNNGESL-WFTYEQLWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17236
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:60885
name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate
def: "A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid." []
synonym: "(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" RELATED [ChEBI:]
synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [UniProt:]
synonym: "C12H10NO4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFPIGEHQFVBSJA-ACIWFXKJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35976
relationship: is_conjugate_base_of CHEBI:61027
is_a: CHEBI:36059

[Term]
id: CHEBI:35979
name: dioxo monocarboxylic acid anion
is_a: CHEBI:35902

[Term]
id: CHEBI:29071
name: 3-deoxy-D-glycero-hexo-2,5-diulosonate
alt_id: CHEBI:10901
alt_id: CHEBI:11790
alt_id: CHEBI:20004
def: "A dioxo monocarboxylic acid anion that has formula C6H7O6." []
synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBGYNIRCYXIAON-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35979
relationship: is_conjugate_base_of CHEBI:15623

[Term]
id: CHEBI:57278
name: 3-acylpyruvate
def: "The conjugate base of a 3-acylpyruvic acid." []
synonym: "3-acylpyruvates" RELATED [ChEBI:]
synonym: "C4H2O4R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1447
is_a: CHEBI:35979

[Term]
id: CHEBI:57442
name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
def: "A hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3." []
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-diketohexanoate" RELATED [ChEBI:]
synonym: "4-deoxy-L-erythro-hex-5-ulosuronate" RELATED [ChEBI:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15624
is_a: CHEBI:36059
is_a: CHEBI:35979

[Term]
id: CHEBI:58868
name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate
def: "Conjugate base of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid." []
synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBJFMONKIKZMPK-INEUFUBQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51822
is_a: CHEBI:35979

[Term]
id: CHEBI:57814
name: triacetate(1-)
def: "The conjugate base of triacetic acid; major species at pH 7.3." []
synonym: "3,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacetate" RELATED [ChEBI:]
synonym: "triacetate anion" RELATED [ChEBI:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILJSQTXMGCGYMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16558
is_a: CHEBI:35979

[Term]
id: CHEBI:58055
name: 4,5-dioxopentanoate
def: "The conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3." []
synonym: "4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17204
is_a: CHEBI:35979

[Term]
id: CHEBI:58136
name: 2,5-dioxopentanoate
def: "The conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3." []
synonym: "2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHKNBDIQDAXGBL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17415
is_a: CHEBI:35979

[Term]
id: CHEBI:58147
name: 4-(2-aminophenyl)-2,4-dioxobutanoate
def: "The conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3." []
synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8NO4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17442
is_a: CHEBI:35979

[Term]
id: CHEBI:35980
name: trioxo monocarboxylic acid anion
synonym: "trioxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:19338
name: 2,4,6-trioxoheptanoate
def: "A trioxo monocarboxylic acid anion that has formula C7H7O5." []
synonym: "C7H7O5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAKFRAZWNDUNDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35980
relationship: is_conjugate_base_of CHEBI:36554

[Term]
id: CHEBI:35984
name: 7-oxo monocarboxylic acid anion
synonym: "7-oxo monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:12266
name: 8-amino-7-oxononanoate
def: "A 7-oxo monocarboxylic acid anion that has formula C9H16NO3." []
synonym: "8-Amino-7-oxononanoate" EXACT [KEGG COMPOUND:]
synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15830
is_a: CHEBI:35984

[Term]
id: CHEBI:22731
name: 3-oxo-3-phenylpropionate
def: "An oxo monocarboxylic acid anion that has formula C9H7O3." []
synonym: "3-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28759
is_a: CHEBI:35902

[Term]
id: CHEBI:25798
name: oxopentanoates
def: "The conjugate base of any oxopentanoic acid." []
synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35902
is_a: CHEBI:59836

[Term]
id: CHEBI:28644
name: 2-oxopentanoate
alt_id: CHEBI:1257
alt_id: CHEBI:19753
def: "An oxopentanoate that has formula C5H7O3." []
synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketovalerate" RELATED [ChEBI:]
synonym: "2-oxovalerate" RELATED [ChEBI:]
synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33033
is_a: CHEBI:25798

[Term]
id: CHEBI:20177
name: 3-oxopentanoate
def: "An oxopentanoate that has formula C5H7O3." []
synonym: "3-oxovalerate" RELATED [ChEBI:]
synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHSUFDYFOHSYHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25798
relationship: is_conjugate_base_of CHEBI:27401

[Term]
id: CHEBI:39150
name: 4-oxopentanoate
def: "An oxopentanoate carrying one oxo group at the 4-position." []
synonym: "4-oxovalerate" RELATED [ChEBI:]
synonym: "laevulinate" RELATED [ChEBI:]
synonym: "beta-acetylpropionate" RELATED [ChEBI:]
synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "levulinate" RELATED [ChEBI:]
synonym: "3-acetylpropionate" RELATED [ChEBI:]
synonym: "4-ketovalerate" RELATED [ChEBI:]
synonym: "levulate" RELATED [ChEBI:]
synonym: "gamma-ketovalerate" RELATED [ChEBI:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25798
relationship: is_conjugate_base_of CHEBI:45630

[Term]
id: CHEBI:12109
name: 5-aminolevulinate
def: "A monocarboxylic acid anion that has formula C5H8NO3." []
synonym: "5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17549
is_a: CHEBI:35757

[Term]
id: CHEBI:57411
name: (15Z)-12-oxophyto-10,15-dienoate
def: "Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid." []
synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-JMTMCXQRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35902
relationship: is_conjugate_base_of CHEBI:15560

[Term]
id: CHEBI:59427
name: (9R,13R)-12-oxophytodienoate
def: "Conjugate base of (9R,13R)-12-oxophytodienoic acid." []
synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35902
relationship: is_conjugate_base_of CHEBI:34005

[Term]
id: CHEBI:35179
name: 2-oxo monocarboxylic acid anion
def: "An oxo monocarboxylic acid anion having the oxo grouip at the 2-position." []
synonym: "2-oxo monocarboxylate" RELATED [ChEBI:]
synonym: "a 2-oxo acid" RELATED [UniProt:]
synonym: "2-oxo monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "C2O3R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35902
relationship: is_conjugate_base_of CHEBI:35910

[Term]
id: CHEBI:11812
name: 3-hydroxy-3-methyl-2-oxobutanoate
def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O4." []
synonym: "2-Oxo-3-hydroxyisovalerate" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNOPJXBPONYBLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:17667
is_a: CHEBI:36059

[Term]
id: CHEBI:11851
name: 3-methyl-2-oxobutanoate
def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3." []
synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxoisopentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxoisovalerate" RELATED [KEGG COMPOUND:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:16530

[Term]
id: CHEBI:15361
name: pyruvate
alt_id: CHEBI:14987
alt_id: CHEBI:26462
def: "A 2-oxo monocarboxylic acid anion that has formula C3H3O3." []
synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "2-oxopropanoate" RELATED [ChEBI:]
synonym: "C3H3O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCTONWCANYUPML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32816
is_a: CHEBI:35179

[Term]
id: CHEBI:17180
name: 3-hydroxypyruvate
alt_id: CHEBI:11837
alt_id: CHEBI:14425
alt_id: CHEBI:20082
def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid." []
synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:30841

[Term]
id: CHEBI:18110
name: 3-phosphonatooxypyruvate(3-)
alt_id: CHEBI:11884
alt_id: CHEBI:20191
alt_id: CHEBI:11883
def: "A carboxyalkyl phosphate oxoanion resuting from deprotonation f the carboxy and phosphate groups of 3-phosphooxypyruvic acid." []
synonym: "2-oxo-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2O7P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61693

[Term]
id: CHEBI:17271
name: 3-phosphonatopyruvate(3-)
alt_id: CHEBI:59461
alt_id: CHEBI:11885
alt_id: CHEBI:20193
alt_id: CHEBI:58634
def: "Trianion of 3-phosphonopyruvic acid." []
synonym: "2-oxo-3-phosphonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phosphonatopyruvate" RELATED [ChEBI:]
synonym: "3-phosphonopyruvate" RELATED [UniProt:]
synonym: "C3H2O6P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30935
is_a: CHEBI:35757

[Term]
id: CHEBI:17468
name: (4-bromophenylsulfanyl)pyruvate
alt_id: CHEBI:12735
alt_id: CHEBI:22016
def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group." []
synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-Bromophenyl)-mercaptopyruvate" RELATED [KEGG COMPOUND:]
synonym: "S-(4-bromophenyl)sulfanylpyruvate" RELATED [ChEBI:]
synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJDFZNIKGFGPCR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:8934
is_a: CHEBI:35179

[Term]
id: CHEBI:29055
name: 3,4-dihydroxyphenylpyruvate
alt_id: CHEBI:19890
alt_id: CHEBI:11698
def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid." []
synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" RELATED [ChEBI:]
synonym: "C9H7O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQQFFJFGLSKYIR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:19891

[Term]
id: CHEBI:18005
name: keto-phenylpyruvate
alt_id: CHEBI:14784
alt_id: CHEBI:26007
alt_id: CHEBI:12821
def: "A 2-oxo monocarboxylic acid anion that has formula C9H7O3." []
synonym: "3-(4-hydroxyphenyl)pyruvate" RELATED [ChEBI:]
synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-2-oxopropanoate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30851
is_a: CHEBI:35179

[Term]
id: CHEBI:36242
name: 3-(4-hydroxyphenyl)pyruvate
alt_id: CHEBI:11725
alt_id: CHEBI:20425
alt_id: CHEBI:12016
alt_id: CHEBI:594665
alt_id: CHEBI:11727
def: "The anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid." []
synonym: "HPP" RELATED [ChEBI:]
synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15999
is_a: CHEBI:35179

[Term]
id: CHEBI:55522
name: 3-fluoropyruvate
def: "The anion of 3-fluoropyruvic acid." []
synonym: "C3H2FO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXABZTLXNODUTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:55521

[Term]
id: CHEBI:55520
name: 3-(5-benzyloxyindol-3-yl)pyruvate
def: "The anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid." []
synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBEYDEWBSPTABU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38468
relationship: is_conjugate_base_of CHEBI:55519

[Term]
id: CHEBI:18814
name: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate
def: "An arenesulfonate that has formula C10H6O7S." []
synonym: "(3Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate" RELATED [UM-BBD:]
synonym: "C10H6O7S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRICKMGOUHGYSD-IWQZZHSRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
is_a: CHEBI:22713

[Term]
id: CHEBI:16763
name: 2-oxobutanoate
alt_id: CHEBI:11636
alt_id: CHEBI:19741
def: "A 2-oxo monocarboxylic acid anion that has formula C4H5O3." []
synonym: "alpha-oxobutyrate" RELATED [UM-BBD:]
synonym: "2-oxobutanoate" EXACT [UniProt:]
synonym: "2-ketobutyrate" RELATED [UM-BBD:]
synonym: "alpha-ketobutyrate" RELATED [UM-BBD:]
synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:30831

[Term]
id: CHEBI:16723
name: 4-methylthio-2-oxobutanoate
alt_id: CHEBI:20451
alt_id: CHEBI:12029
def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3S." []
synonym: "4-methylthio-2-oxobutanoate" EXACT [UniProt:]
synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33574
is_a: CHEBI:35179

[Term]
id: CHEBI:16490
name: S-adenosyl-4-methylthio-2-oxobutanoate
alt_id: CHEBI:22033
alt_id: CHEBI:12758
def: "A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group." []
synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:]
synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" RELATED [IUPAC:]
synonym: "4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:]
synonym: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" RELATED [ChEBI:]
synonym: "C15H19N5O6S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOKVQQMBGVMXPU-CJPDYEHRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:8944
is_a: CHEBI:35282
is_a: CHEBI:29067

[Term]
id: CHEBI:18253
name: 5-guanidino-2-oxopentanoate
alt_id: CHEBI:20572
alt_id: CHEBI:12129
def: "A 2-oxo monocarboxylic acid anion that has formula C6H10N3O3." []
synonym: "5-carbamimidamido-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-5-guanidino-pentanoate" RELATED [ChEBI:]
synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:]
synonym: "2-oxo-5-guanidinopentanoate" RELATED [ChEBI:]
synonym: "5-guanidino-2-oxo-pentanoate" RELATED [UniProt:]
synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:28116

[Term]
id: CHEBI:17572
name: 5-amino-2-oxopentanoate
alt_id: CHEBI:20540
alt_id: CHEBI:2026
alt_id: CHEBI:12104
def: "A 2-oxo monocarboxylic acid anion that has formula C5H8NO3." []
synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-5-aminopentanoate" RELATED [ChEBI:]
synonym: "alpha-keto-delta-aminopentanoate" RELATED [ChEBI:]
synonym: "2-oxo-5-amino-pentanoate" RELATED [ChEBI:]
synonym: "2-Oxo-5-aminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-2-oxopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Keto-delta-aminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-5-aminovalerate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-5-amino-pentanoate" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:49268

[Term]
id: CHEBI:28654
name: 3-methyl-2-oxopentanoate
alt_id: CHEBI:20116
alt_id: CHEBI:1585
def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." []
synonym: "alpha-keto-beta-methyl-n-valerate" RELATED [ChEBI:]
synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-3-methylvalerate" RELATED [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179

[Term]
id: CHEBI:35146
name: (S)-3-methyl-2-oxovalerate
alt_id: CHEBI:11049
alt_id: CHEBI:18755
alt_id: CHEBI:18568
alt_id: CHEBI:10888
def: "The conjugate base of (S)-3-methyl-2-oxopentanoic acid." []
synonym: "(3S)-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-methyl-2-oxovalerate" EXACT [ChEBI:]
synonym: "(S)-3-methyl-2-oxopentanoate" RELATED [ChEBI:]
synonym: "(3S)-3-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15614
is_a: CHEBI:28654

[Term]
id: CHEBI:17865
name: 4-methyl-2-oxopentanoate
alt_id: CHEBI:12020
alt_id: CHEBI:20438
def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." []
synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:]
synonym: "alpha-ketoisocaproate" RELATED [ChEBI:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:48430

[Term]
id: CHEBI:15360
name: acetylpyruvate
alt_id: CHEBI:13718
alt_id: CHEBI:22202
def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O4." []
synonym: "2,4-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNRQTHVKJQUDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:2424

[Term]
id: CHEBI:35177
name: 2-oxohexanoate
alt_id: CHEBI:19752
alt_id: CHEBI:11640
def: "A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid." []
synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "2-ketohexanoate" RELATED [ChEBI:]
synonym: "2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ketocaproate" RELATED [ChEBI:]
synonym: "2-oxocaproate" RELATED [ChEBI:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17308
is_a: CHEBI:35179
is_a: CHEBI:59836

[Term]
id: CHEBI:36655
name: glyoxylate
alt_id: CHEBI:35977
alt_id: CHEBI:24420
alt_id: CHEBI:14368
def: "The conjugate base of glyoxylic acid." []
synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyoxylat" RELATED [ChEBI:]
synonym: "C2HO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:16891

[Term]
id: CHEBI:51703
name: glyoxylate group
synonym: "carboxylatocarbonyl group" RELATED [ChEBI:]
synonym: "carboxylatocarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2O3R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:51704
name: glyoxylates
def: "Compounds containing a carboxylatocarbonyl (glyoxylate) group." []
synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35179

[Term]
id: CHEBI:36656
name: phenylglyoxylate
alt_id: CHEBI:13885
alt_id: CHEBI:14783
alt_id: CHEBI:25991
def: "A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid." []
synonym: "benzoylformic acid anion" RELATED [ChEBI:]
synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylglyoxylic acid anion" RELATED [ChEBI:]
synonym: "C8H5O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51704
relationship: is_conjugate_base_of CHEBI:18280

[Term]
id: CHEBI:17162
name: 2-oxostearate
alt_id: CHEBI:11645
alt_id: CHEBI:19755
def: "A 2-oxo monocarboxylic acid anion that has formula C18H33O3." []
synonym: "2-oxooctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUCAMRNDACLKGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:30820

[Term]
id: CHEBI:11641
name: 2-oxopent-4-enoate
def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O3." []
synonym: "Oxopent-4-enoate" RELATED [KEGG COMPOUND:]
synonym: "2-oxopent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxopent-4-enoate" EXACT [KEGG COMPOUND:]
synonym: "C5H5O3" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)C(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOXRYJAWRSNUJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:37318

[Term]
id: CHEBI:38351
name: 2-oxohex-4-enoate
def: "A 2-oxo monocarboxylic acid anion that has formula C6H7O3." []
synonym: "2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-4-hexenoate" RELATED [ChEBI:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:38353

[Term]
id: CHEBI:19751
name: trans-2-oxohex-4-enoate
def: "A 2-oxohex-4-enoate that has formula C6H7O3." []
synonym: "(E)-2-oxo-4-hexenoate" RELATED [ChEBI:]
synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxohex-trans-4-enoate" RELATED [UM-BBD:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28998
is_a: CHEBI:38351

[Term]
id: CHEBI:38354
name: cis-2-oxohex-4-enoate
def: "A 2-oxohex-4-enoate that has formula C6H7O3." []
synonym: "(4Z)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-oxo-4-hexenoate" RELATED [ChEBI:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38351
relationship: is_conjugate_base_of CHEBI:38352

[Term]
id: CHEBI:11561
name: 2-dehydropantoate
def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid." []
synonym: "2-Dehydropantoate" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:17094

[Term]
id: CHEBI:53338
name: 3-hydroxy-3-methyl-2-oxopentanoate
def: "The conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid." []
synonym: "3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:28710
is_a: CHEBI:58956

[Term]
id: CHEBI:27765
name: (S)-3-hydroxy-3-methyl-2-oxopentanoate
alt_id: CHEBI:18736
alt_id: CHEBI:379
def: "The (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." []
synonym: "(S)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53338
relationship: is_conjugate_base_of CHEBI:53335

[Term]
id: CHEBI:49257
name: (R)-3-hydroxy-3-methyl-2-oxopentanoate
def: "The conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." []
synonym: "(R)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:34008
is_a: CHEBI:53338

[Term]
id: CHEBI:53800
name: 4-hydroxy-2-oxohexanoate
def: "A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively." []
synonym: "4-hydroxy-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALFQPWXBAWHVDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:27530
is_a: CHEBI:58954
is_a: CHEBI:59558
is_a: CHEBI:59835
is_a: CHEBI:59836

[Term]
id: CHEBI:55525
name: 2-oxononanoate
def: "The anion of 2-oxononanoic acid." []
synonym: "2-oxononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H15O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHDOPXQMNJDYDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:55523

[Term]
id: CHEBI:55527
name: 4-(hydroxymethylphosphinyl)-2-oxobutyrate
def: "The carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid." []
synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoate" RELATED [ChEBI:]
synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O5P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJTNHDYMQPHXFO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:55526

[Term]
id: CHEBI:58400
name: 2-oxophytanate
alt_id: CHEBI:19758
def: "Conjugate base of 2-oxophytanic acid." []
synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQJGVSCAFSXDSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18168
is_a: CHEBI:35179
is_a: CHEBI:57560

[Term]
id: CHEBI:58403
name: 3,5,3'-triiodothyropyruvate
def: "Conjugate base of 3,5,3'-triiodothyropyruvic acid." []
synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H8I3O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZLGNJCPGBOQIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18184
is_a: CHEBI:37142
is_a: CHEBI:35179

[Term]
id: CHEBI:58538
name: (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate
def: "Trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions." []
synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27951
is_a: CHEBI:58945
is_a: CHEBI:35179

[Term]
id: CHEBI:58556
name: (S)-2-amino-6-oxopimelate
def: "Conjugate base of (S)-2-amino-6-oxopimelic acid." []
synonym: "(2S)-2-ammonio-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKCSFKLWNHUBDY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28245
is_a: CHEBI:35238
is_a: CHEBI:35179

[Term]
id: CHEBI:58586
name: 4-hydroxyphenylglyoxylate
def: "Conjugate base of 4-hydroxyphenylglyoxylic acid." []
synonym: "(4-hydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXFJZKUFXHWWAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28719
is_a: CHEBI:35179

[Term]
id: CHEBI:59353
name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate
def: "Conjugate base of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid." []
synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1\\C=C\\C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:59354

[Term]
id: CHEBI:58815
name: 5-methylthio-2-oxopentanoate
def: "Conjugate base of 5-methylthio-2-oxopentanoic acid." []
synonym: "5-(methylsulfanyl)-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPJMAJLPWRBNBU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50260
is_a: CHEBI:35179

[Term]
id: CHEBI:57479
name: 2,6-dioxo-6-phenylhexanoate
def: "Conjugate acid of 2,6-dioxo-6-phenylhexanoate." []
synonym: "2,6-dioxo-6-phenylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHAWELFEJQCZFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15707
is_a: CHEBI:35179

[Term]
id: CHEBI:57633
name: (S)-3-(indol-3-yl)-2-oxobutyrate
def: "The conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid." []
synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSANSNPZLCXLRK-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16083
is_a: CHEBI:35179

[Term]
id: CHEBI:57678
name: 3-mercaptopyruvate
def: "The conjugate base of 3-mercaptopyruvic acid." []
synonym: "2-oxo-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:16208

[Term]
id: CHEBI:57735
name: 2-oxosuccinamate
def: "The conjugate base of 2-oxosuccinamic acid; major species at pH 7.3." []
synonym: "3-carbamoyl-2-oxopropanoate" RELATED [ChEBI:]
synonym: "4-amino-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONGPAWNLFDCRJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16327
is_a: CHEBI:35179
is_a: CHEBI:37622

[Term]
id: CHEBI:57774
name: 2-acetyllactate
def: "The conjugate base of 2-acetyllactic acid; major species at pH 7.3." []
synonym: "2-acetyllactate anion" RELATED [ChEBI:]
synonym: "2-acetyllactate(1-)" RELATED [ChEBI:]
synonym: "2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C(C)(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16444
is_a: CHEBI:36059
is_a: CHEBI:35179

[Term]
id: CHEBI:57824
name: oxalurate
alt_id: CHEBI:25736
def: "The conjugate base of oxaluric acid; major species at pH 7.3." []
synonym: "oxalurate anion" RELATED [ChEBI:]
synonym: "oxalurate(1-)" RELATED [ChEBI:]
synonym: "(carbamoylamino)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(carbamoylamino)-2-oxoacetate" RELATED [ChEBI:]
synonym: "C3H3N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBHMRBRLOJJAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16582
is_a: CHEBI:35179

[Term]
id: CHEBI:57927
name: oxaloacetate 4-methyl ester
def: "Conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3." []
synonym: "4-methoxy-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxaloacetate 4-methyl ester(1-)" RELATED [ChEBI:]
synonym: "oxaloacetate 4-methyl ester anion" RELATED [ChEBI:]
synonym: "C5H5O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAIRDOOJJIGWBJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16859
is_a: CHEBI:35179

[Term]
id: CHEBI:57940
name: 3-sulfonatopyruvate(2-)
def: "An organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3." []
synonym: "3-sulfonatopyruvate" RELATED [ChEBI:]
synonym: "2-oxo-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-sulfonatopyruvate dianion" RELATED [ChEBI:]
synonym: "C3H2O6S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16894
is_a: CHEBI:35179
is_a: CHEBI:33554

[Term]
id: CHEBI:58023
name: (3,5-diiodo-4-oxidophenyl)pyruvate(2-)
def: "The conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3." []
synonym: "3-(3,5-diiodo-4-oxidophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate" RELATED [ChEBI:]
synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate dianion" RELATED [ChEBI:]
synonym: "C9H4I2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17131
is_a: CHEBI:35179

[Term]
id: CHEBI:58348
name: 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-)
def: "A 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3." []
synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate" RELATED [ChEBI:]
synonym: "3-(dioxidophosphoranyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate dianion" RELATED [ChEBI:]
synonym: "C3H3O5P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([O-])(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHAFWRWGHGSZDL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18007
is_a: CHEBI:35179

[Term]
id: CHEBI:35904
name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
def: "A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid." []
synonym: "4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38836
relationship: is_conjugate_base_of CHEBI:62604
is_a: CHEBI:35179

[Term]
id: CHEBI:23297
name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry." []
synonym: "(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7O4S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(\\C=C/C(=O)C([O-])=O)sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35904
relationship: is_conjugate_base_of CHEBI:62605

[Term]
id: CHEBI:27056
name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has E-geometry." []
synonym: "(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7O4S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(\\C=C\\C(=O)C([O-])=O)sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-AATRIKPKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35904
relationship: is_conjugate_base_of CHEBI:62606

[Term]
id: CHEBI:15740
name: formate
alt_id: CHEBI:14276
alt_id: CHEBI:24081
def: "The conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects." []
synonym: "formylate" RELATED [ChEBI:]
synonym: "aminate" RELATED [ChEBI:]
synonym: "formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen carboxylate" RELATED [ChEBI:]
synonym: "formic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "HCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "methanoate" RELATED [ChEBI:]
synonym: "CHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30751
is_a: CHEBI:35757

[Term]
id: CHEBI:18245
name: carboxylato group
alt_id: CHEBI:29350
synonym: "carboxylato" EXACT IUPAC_NAME [IUPAC:]
synonym: "-COO(-)" RELATED [IUPAC:]
synonym: "CO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:28868
name: fatty acid anion
alt_id: CHEBI:24022
alt_id: CHEBI:13634
alt_id: CHEBI:4985
def: "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid." []
synonym: "fatty acid anions" RELATED [ChEBI:]
synonym: "acidos grasos anionicos" RELATED [ChEBI:]
synonym: "anion de l'acide gras" RELATED [ChEBI:]
synonym: "Fettsaeureanionen" RELATED [ChEBI:]
synonym: "Fettsaeureanion" RELATED [ChEBI:]
synonym: "acido graso anionico" RELATED [ChEBI:]
synonym: "fatty acid anion" EXACT [UniProt:]
synonym: "Fatty acid anion" EXACT [KEGG COMPOUND:]
synonym: "Alkanate" RELATED [KEGG COMPOUND:]
synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:35757

[Term]
id: CHEBI:25437
name: mycolates
is_a: CHEBI:28868

[Term]
id: CHEBI:25436
name: mycolate
is_a: CHEBI:25437

[Term]
id: CHEBI:27083
name: trehalose mycolate
is_a: CHEBI:25437

[Term]
id: CHEBI:18195
name: alpha,alpha'-trehalose 6,6'-bismycolate
alt_id: CHEBI:12282
alt_id: CHEBI:10198
alt_id: CHEBI:22362
def: "A trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose." []
synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha'-Trehalose 6,6'-bismycolate" EXACT [KEGG COMPOUND:]
synonym: "C76H142O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\\C=C\\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTTNQXWXPJHFRB-DJPNOUAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62547
is_a: CHEBI:27083

[Term]
id: CHEBI:60486
name: trehalose monomycolate
def: "Any trehalose bearing a single O-mycolate substituent; obtained via extraction of the cell wall of Mycobacterium bovis." []
synonym: "trehalose monomycolates" RELATED [ChEBI:]
is_a: CHEBI:27083

[Term]
id: CHEBI:18234
name: alpha,alpha'-trehalose 6-mycolate
alt_id: CHEBI:10199
alt_id: CHEBI:12283
alt_id: CHEBI:22363
def: "A trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position." []
synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha'-Trehalose 6-mycolate" EXACT [KEGG COMPOUND:]
synonym: "C44H82O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIYJLQPZULMTGY-HNBCZZSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60486
is_a: CHEBI:62546

[Term]
id: CHEBI:2580
name: unsaturated fatty acid anion
def: "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety." []
is_a: CHEBI:28868

[Term]
id: CHEBI:37570
name: pentadienoate
synonym: "pentadienoates" RELATED [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:36030
name: pentenoate
def: "A short-chain, saturated fatty acid anion that is the conjugate base of any pentenoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "pentenoates" RELATED [ChEBI:]
synonym: "pentenoate" EXACT [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580
is_a: CHEBI:59203

[Term]
id: CHEBI:35935
name: pent-4-enoate
def: "A pentenoate having the double bond at the 4-position." []
synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pentenoate" RELATED [ChEBI:]
synonym: "allylacetate" RELATED [ChEBI:]
synonym: "Allylacetat" RELATED [ChEBI:]
synonym: "C5H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVAMZGADVCBITI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35936
is_a: CHEBI:36030

[Term]
id: CHEBI:32819
name: L-2-amino-4-chloropent-4-enoate
alt_id: CHEBI:13049
alt_id: CHEBI:21197
def: "A L-alpha-amino acid anion that has formula C5H7ClNO2." []
synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_acid_of CHEBI:15885

[Term]
id: CHEBI:36029
name: butenoate
synonym: "butenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:35900
name: but-3-enoate
def: "A butenoate having the double bond at the 3-position." []
synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propenylcarboxylate" RELATED [ChEBI:]
synonym: "3-butenoate" RELATED [ChEBI:]
synonym: "beta-butenoate" RELATED [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35897
is_a: CHEBI:36029

[Term]
id: CHEBI:36258
name: but-2-enoate
alt_id: CHEBI:36251
alt_id: CHEBI:19482
alt_id: CHEBI:11530
def: "The conjugate base of but-2-enoic acid." []
synonym: "but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butenoate" RELATED [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17217
is_a: CHEBI:36029

[Term]
id: CHEBI:35899
name: crotonate
def: "The conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source." []
synonym: "(2E)-2-butenoate" RELATED [ChEBI:]
synonym: "alpha-butenoate" RELATED [ChEBI:]
synonym: "(E)-crotonate" RELATED [ChEBI:]
synonym: "trans-crotonate" RELATED [ChEBI:]
synonym: "alpha-crotonate" RELATED [ChEBI:]
synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methacrylate" RELATED [ChEBI:]
synonym: "beta-methylacrylate" RELATED [ChEBI:]
synonym: "3-methylacrylate" RELATED [ChEBI:]
synonym: "2-butenoate" RELATED [ChEBI:]
synonym: "trans-2-butenoate" RELATED [ChEBI:]
synonym: "(E)-2-butenoate" RELATED [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36258
relationship: is_conjugate_base_of CHEBI:41131

[Term]
id: CHEBI:36254
name: isocrotonate
def: "A but-2-enoate having a cis- double bond at C-2." []
synonym: "cis-2-butenoate" RELATED [ChEBI:]
synonym: "(Z)-2-butenoate" RELATED [ChEBI:]
synonym: "cis-crotonate" RELATED [ChEBI:]
synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-crotonate" RELATED [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36253
is_a: CHEBI:36258
is_a: CHEBI:2580
is_a: CHEBI:58951

[Term]
id: CHEBI:11946
name: 4-(trimethylammonio)but-2-enoate
def: "An amino-acid betaine that has formula C7H13NO2." []
synonym: "4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(trimethylammonio)but-2-enoate" EXACT [UniProt:]
synonym: "C7H13NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C[N+](C)(C)C)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22860
relationship: is_conjugate_base_of CHEBI:48867

[Term]
id: CHEBI:17237
name: (E)-4-(trimethylammonio)but-2-enoate
alt_id: CHEBI:20299
def: "A 4-(trimethylammonio)but-2-enoate that has formula C7H13NO2." []
synonym: "(3-carboxyallyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:]
synonym: "Crotonsaeurebetain" RELATED [ChemIDplus:]
synonym: "crotonic acid betaine" RELATED [ChemIDplus:]
synonym: "croton betaine" RELATED [ChemIDplus:]
synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "crotonobetaine" RELATED [ChemIDplus:]
synonym: "C7H13NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11946
relationship: is_conjugate_base_of CHEBI:1774

[Term]
id: CHEBI:24554
name: hexadienoate
synonym: "hexadienoates" RELATED [ChEBI:]
is_a: CHEBI:2580
is_a: CHEBI:59558

[Term]
id: CHEBI:36550
name: sorbate
def: "A hexadienoate that has formula C6H7O2." []
synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexa-2,4-dienoate" RELATED [ChEBI:]
synonym: "C6H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([H])=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24554
relationship: is_conjugate_base_of CHEBI:35962

[Term]
id: CHEBI:25637
name: octadienoate
is_a: CHEBI:2580
is_a: CHEBI:59558

[Term]
id: CHEBI:36061
name: octa-2,4-dienoate
is_a: CHEBI:25637

[Term]
id: CHEBI:25653
name: octatrienoate
is_a: CHEBI:2580
is_a: CHEBI:59558

[Term]
id: CHEBI:36060
name: octa-2,4,7-trienoate
is_a: CHEBI:25653

[Term]
id: CHEBI:60025
name: (5Z,7E,9E,14Z,17Z)-icosapentaenoate
def: "The conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3." []
synonym: "(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate anion" RELATED [ChEBI:]
synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate" EXACT [UniProt:]
synonym: "C20H29O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGTCGDUVXWLURC-FZNBEQTOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2580
relationship: is_conjugate_base_of CHEBI:29457

[Term]
id: CHEBI:32372
name: palmitoleate
def: "The conjugate base of palmitoleic acid; major species at pH 7.3." []
synonym: "(Z)-hexadec-9-enoate" RELATED [ChEBI:]
synonym: "(Z)-9-hexadecenoate" RELATED [ChEBI:]
synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitolinoleate" RELATED [ChEBI:]
synonym: "cis-9-hexadecenoate" RELATED [ChEBI:]
synonym: "cis-Delta(9)-hexadecenoate" RELATED [ChEBI:]
synonym: "zoomarate" RELATED [ChEBI:]
synonym: "9-cis-hexadecenoate" RELATED [ChEBI:]
synonym: "C16H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28716
is_a: CHEBI:57560
is_a: CHEBI:2580

[Term]
id: CHEBI:25626
name: octadecadienoate
def: "Any long-chain, unsaturated fatty acid anion that is the conjugate base of an octadecadienoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:57560
is_a: CHEBI:2580

[Term]
id: CHEBI:30245
name: linoleate
alt_id: CHEBI:20826
alt_id: CHEBI:14515
alt_id: CHEBI:12272
def: "An octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid." []
synonym: "cis-Delta(9,12)-octadecadienoate" RELATED [ChEBI:]
synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "cis,cis-linoleate" RELATED [ChEBI:]
synonym: "cis,cis-9,12-octadecadienoate" RELATED [ChEBI:]
synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17351
is_a: CHEBI:25626

[Term]
id: CHEBI:38393
name: octadeca-9,11-dienoate
def: "An octadecadienoate that has formula C18H31O2." []
synonym: "octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11-octadecadienoate" RELATED [ChEBI:]
synonym: "C18H31O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25626
relationship: is_conjugate_base_of CHEBI:36025

[Term]
id: CHEBI:17539
name: 9-cis,11-trans-octadecadienoate
alt_id: CHEBI:20824
alt_id: CHEBI:12271
def: "An octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group." []
synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32798
is_a: CHEBI:38393

[Term]
id: CHEBI:32423
name: gadelaidate
def: "An unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group." []
synonym: "(E)-eicos-9-enoate" RELATED [ChEBI:]
synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Delta(9)-eicosenoate" RELATED [ChEBI:]
synonym: "gadelaidate anion" RELATED [ChEBI:]
synonym: "eicos-9t-enoate" RELATED [ChEBI:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-VAWYXSNFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32422
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:62937

[Term]
id: CHEBI:32420
name: gadoleate
def: "A unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicos-9c-enoate" RELATED [ChEBI:]
synonym: "(Z)-eicos-9-enoate" RELATED [ChEBI:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32419
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:62937

[Term]
id: CHEBI:32393
name: erucate
def: "A unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "docos-13c-enoate" RELATED [ChEBI:]
synonym: "(Z)-13-docosenoate" RELATED [ChEBI:]
synonym: "cis-Delta(13)-docosenoate" RELATED [ChEBI:]
synonym: "C22H41O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28792
is_a: CHEBI:58950
is_a: CHEBI:2580

[Term]
id: CHEBI:30823
name: oleate
alt_id: CHEBI:25663
alt_id: CHEBI:14684
def: "A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "(Z)-9-octadecenoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "Oleat" RELATED [ChEBI:]
synonym: "cis-9-octadecenoate" RELATED [CBN:]
synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleic acid anion" RELATED [ChEBI:]
synonym: "oleate" EXACT [UniProt:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57560
is_a: CHEBI:2580
relationship: is_conjugate_base_of CHEBI:16196

[Term]
id: CHEBI:32377
name: petroselaidate
def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion; and the conjugate base of petroselaidic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "trans-octadec-6-enoate" RELATED [ChEBI:]
synonym: "trans-Delta(6)-octadecenoate" RELATED [ChEBI:]
synonym: "trans-6-octadecenoate" RELATED [ChEBI:]
synonym: "octadec-6t-enoate" RELATED [ChEBI:]
synonym: "(6E)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6E-octadecenoate" RELATED [ChEBI:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-OUKQBFOZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30829
is_a: CHEBI:57560
is_a: CHEBI:2580

[Term]
id: CHEBI:32375
name: petroselinate
def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion that is the conjugate base of petroselinic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "cis-omega-12-octadecenoate" RELATED [ChEBI:]
synonym: "(Z)-6-octadecenoate" RELATED [ChEBI:]
synonym: "(6Z)-petroselinate" RELATED [ChEBI:]
synonym: "cis-octadec-6-enoate" RELATED [ChEBI:]
synonym: "cis-petroselinate" RELATED [ChEBI:]
synonym: "cis-Delta(6)-octadecenoate" RELATED [ChEBI:]
synonym: "(6Z)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28194
is_a: CHEBI:57560
is_a: CHEBI:2580

[Term]
id: CHEBI:50498
name: vaccenate
def: "A long-chain, unsaturated fatty acid anion and the conjugate base of vaccenic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "11-octadecenoate" RELATED [ChEBI:]
synonym: "octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36023
is_a: CHEBI:57560
is_a: CHEBI:2580
is_a: CHEBI:59203

[Term]
id: CHEBI:30827
name: cis-vaccenate
def: "A vaccenate that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "(11Z)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50464
is_a: CHEBI:50498

[Term]
id: CHEBI:30828
name: trans-vaccenate
def: "A vaccenate having a trans- double bond." []
synonym: "trans-11-vaccenate" RELATED [ChEBI:]
synonym: "trans-octadec-11-enoate" RELATED [ChEBI:]
synonym: "11(E)-vaccenate" RELATED [ChEBI:]
synonym: "octadec-11(E)-enoate" RELATED [ChEBI:]
synonym: "trans-11-octadecenoate" RELATED [ChEBI:]
synonym: "(11E)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28727
is_a: CHEBI:50498

[Term]
id: CHEBI:32426
name: gondoate
def: "A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI:]
synonym: "11-(cis)-eiconsenoate" RELATED [ChEBI:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32425
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:62937

[Term]
id: CHEBI:33163
name: caproleate
def: "A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of caproleic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-decenoate" RELATED [ChEBI:]
synonym: "Delta(9)-decenoate" RELATED [ChEBI:]
synonym: "C10H17O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32381
is_a: CHEBI:59558
is_a: CHEBI:59203
is_a: CHEBI:2580

[Term]
id: CHEBI:32414
name: cis-parinarate
def: "A straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group." []
synonym: "alpha-parinarate" RELATED [ChEBI:]
synonym: "octadeca-9c,11t,13t,15c-tetraenoate" RELATED [ChEBI:]
synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-parinarate" RELATED [ChEBI:]
synonym: "(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoate" RELATED [ChEBI:]
synonym: "9-cis,11-trans,13-trans,15-cis-octadecatetraenoate" RELATED [ChEBI:]
synonym: "C18H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-ZSCYQOFPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32409
is_a: CHEBI:57560
is_a: CHEBI:2580
is_a: CHEBI:59203

[Term]
id: CHEBI:32416
name: trans-parinarate
def: "A straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group." []
synonym: "all-trans-parinarate" RELATED [ChEBI:]
synonym: "beta-parinarate" RELATED [ChEBI:]
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-parinarate" RELATED [ChEBI:]
synonym: "octadeca-9t,11t,13t,15t-tetraenoate" RELATED [ChEBI:]
synonym: "C18H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-BYFNFPHLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32410
is_a: CHEBI:57560
is_a: CHEBI:59203
is_a: CHEBI:2580

[Term]
id: CHEBI:36434
name: octadecatrienoate
def: "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadecatrienoat" RELATED [ChEBI:]
synonym: "octadecatrienoates" RELATED [ChEBI:]
is_a: CHEBI:57560
is_a: CHEBI:59203
relationship: is_conjugate_base_of CHEBI:25633
is_a: CHEBI:2580

[Term]
id: CHEBI:38390
name: 9,11,15-octadecatrienoate
def: "Any octadecatrienoate having double bonds at positions 9, 11 and 15." []
synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11,15-octadecatrienoates" RELATED [ChEBI:]
synonym: "octadeca-9,11,15-trienoates" RELATED [ChEBI:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36434
relationship: is_conjugate_base_of CHEBI:38387

[Term]
id: CHEBI:36438
name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate
alt_id: CHEBI:18615
alt_id: CHEBI:10939
def: "An unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid." []
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:]
synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14?/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZBZORUZOSCZRN-YWHLHSFDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15653
is_a: CHEBI:2580
is_a: CHEBI:57560

[Term]
id: CHEBI:38391
name: 9,11,14-octadecatrienoate
def: "Any octadecatrienoate having double bonds at positions 9, 11 and 14." []
synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadeca-9,11,14-trienoates" RELATED [ChEBI:]
synonym: "9,11,14-octadecatrienoates" RELATED [ChEBI:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36434
relationship: is_conjugate_base_of CHEBI:38388

[Term]
id: CHEBI:38392
name: (9Z,11E,14Z)-octadeca-9,11,14-trienoate
def: "A 9,11,14-octadecatrienoate that has formula C18H29O2." []
synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-IEQSJTAGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38391

[Term]
id: CHEBI:36435
name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate
alt_id: CHEBI:18621
alt_id: CHEBI:10942
def: "The conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid." []
synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate" RELATED [KEGG COMPOUND:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAYSZOBJMGOTG-NVZNDERGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15656
is_a: CHEBI:35757

[Term]
id: CHEBI:61330
name: eicosapentaenoate
def: "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds." []
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:58954

[Term]
id: CHEBI:58562
name: all-cis-5,8,11,14,17-eicosapentaenoate
def: "An eicosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-eicosapentaenoic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "all-cis-5,8,11,14,17-icosapentaenoate" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28364
is_a: CHEBI:61330

[Term]
id: CHEBI:32392
name: nervonate
def: "A C24, monounsaturated, straight-chain fatty acid anion and the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "nervonate" EXACT [CBN:]
synonym: "cis-15-tetracosenoate" RELATED [CBN:]
synonym: "cis-Delta(15)-tetracosenoate" RELATED [ChEBI:]
synonym: "(Z)-tetracos-15-enoate" RELATED [ChEBI:]
synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15Z)-tetracosenoate" RELATED [ChEBI:]
synonym: "(Z)-15-tetracosenoate" RELATED [ChEBI:]
synonym: "C24H45O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44247
is_a: CHEBI:58950
is_a: CHEBI:59203
is_a: CHEBI:2580

[Term]
id: CHEBI:61380
name: acetylenic fatty acid anion
is_a: CHEBI:2580

[Term]
id: CHEBI:15364
name: propynoate
alt_id: CHEBI:26312
alt_id: CHEBI:14908
def: "An acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "propiolate" RELATED [ChEBI:]
synonym: "Acetylenemonocarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Propiolat" RELATED [ChEBI:]
synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylenecarboxylate" RELATED [ChEBI:]
synonym: "C3HO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:61380
is_a: CHEBI:58951
relationship: is_conjugate_base_of CHEBI:33199

[Term]
id: CHEBI:60957
name: colneleate
def: "An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "colneleic acid anion" RELATED [ChEBI:]
synonym: "(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoate" RELATED [ChEBI:]
synonym: "colneleate anion" RELATED [ChEBI:]
synonym: "C18H29O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:60956
is_a: CHEBI:61413
is_a: CHEBI:2580
is_a: CHEBI:57560
is_a: CHEBI:59203

[Term]
id: CHEBI:60960
name: colnelenate
def: "A oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "colnelenic acid anion" RELATED [ChEBI:]
synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enic acid anion" RELATED [ChEBI:]
synonym: "colnelenate anion" RELATED [ChEBI:]
synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:60959
is_a: CHEBI:59203
is_a: CHEBI:57560
is_a: CHEBI:2580
is_a: CHEBI:61413

[Term]
id: CHEBI:14030
name: crepenynate
def: "A long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "Crepenynate" EXACT [KEGG COMPOUND:]
synonym: "(Z)-9-octadecen-12-ynoate" RELATED [ChEBI:]
synonym: "cis-9-octadecen-12-ynoate" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-Octadec-9-en-12-ynoate" RELATED [KEGG COMPOUND:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAOSKFBYQJLQOS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16423
is_a: CHEBI:57560
is_a: CHEBI:59203
is_a: CHEBI:2580

[Term]
id: CHEBI:57409
name: 15(S)-HETE(1-)
def: "A polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE." []
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:]
synonym: "(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate" RELATED [ChEBI:]
synonym: "15(S)-hydroxyeicosatetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoate" RELATED [ChEBI:]
synonym: "C20H31O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15558
is_a: CHEBI:58950
is_a: CHEBI:59835
is_a: CHEBI:2580

[Term]
id: CHEBI:57410
name: 15-oxo-ETE(1-)
def: "A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE." []
synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-oxo-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:]
synonym: "C20H29O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGJTUEISKATQSM-USWFWKISSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15559
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:59836

[Term]
id: CHEBI:32429
name: cetoleate
def: "A straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid." []
synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-11-docosenoate" RELATED [ChEBI:]
synonym: "docos-11c-enoate" RELATED [ChEBI:]
synonym: "cis-Delta(11)-docosenoate" RELATED [ChEBI:]
synonym: "cetoleate anion" RELATED [ChEBI:]
synonym: "(Z)-docos-11-enoate" RELATED [ChEBI:]
synonym: "(Z)-11-docosenoate" RELATED [ChEBI:]
synonym: "C22H41O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJDZDTDNIULJBE-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32428
is_a: CHEBI:58950
is_a: CHEBI:2580
is_a: CHEBI:59203

[Term]
id: CHEBI:57465
name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate
alt_id: CHEBI:18617
def: "A long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function." []
synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate anion" RELATED [ChEBI:]
synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate(1-)" RELATED [ChEBI:]
synonym: "C18H29O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVKKBAQVWQQHP-ALADIWIOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15654
is_a: CHEBI:2580
is_a: CHEBI:57560

[Term]
id: CHEBI:62942
name: leukotriene anion
def: "A eicosanoid anion that is the conjugate base of a leukotriene." []
synonym: "leukotriene anions" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25029
is_a: CHEBI:2580
is_a: CHEBI:62937

[Term]
id: CHEBI:57463
name: leukotriene A4(1-)
def: "The leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function." []
synonym: "leukotriene A4 anion" RELATED [ChEBI:]
synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15651
is_a: CHEBI:35757
is_a: CHEBI:62942

[Term]
id: CHEBI:57461
name: leukotriene B4(1-)
def: "The leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function." []
synonym: "leukotriene B4 anion" RELATED [ChEBI:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15647
is_a: CHEBI:36059
is_a: CHEBI:62942

[Term]
id: CHEBI:57973
name: leukotriene C4(2-)
def: "The leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group." []
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "leukotriene C4 dianion" RELATED [ChEBI:]
synonym: "leukotriene C4" RELATED [UniProt:]
synonym: "C30H45N3O9S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16978
is_a: CHEBI:60334
is_a: CHEBI:62942

[Term]
id: CHEBI:63166
name: leukotriene D4(1-)
def: "The leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group." []
synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxylato-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "leukotriene D4 anion" RELATED [ChEBI:]
synonym: "leukotriene D4 monoanion" RELATED [ChEBI:]
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-amino-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H39N2O6S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEESKJGWJFYOOK-IJHYULJSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62942
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:28666

[Term]
id: CHEBI:62943
name: prostanoid anion
def: "An eicosanoid anion that is the conjugate base of a prostanoid." []
synonym: "prostanoid anions" RELATED [ChEBI:]
is_a: CHEBI:2580
relationship: is_conjugate_base_of CHEBI:26347
is_a: CHEBI:62937

[Term]
id: CHEBI:59326
name: prostaglandin carboxylic acid anion
def: "Conjugate base of any prostaglandin." []
synonym: "prostaglandin carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868
is_a: CHEBI:62943

[Term]
id: CHEBI:57397
name: prostaglandin E1(1-)
def: "Conjugate base of prostaglandin E1." []
synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15544
is_a: CHEBI:59326

[Term]
id: CHEBI:57398
name: prostaglandin A1(1-)
def: "Conjugate base of prostaglandin A1." []
synonym: "prostaglandin A1 anion" RELATED [ChEBI:]
synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59326
relationship: is_conjugate_base_of CHEBI:15545

[Term]
id: CHEBI:57399
name: prostaglandin C1(1-)
def: "Conjugate base of prostaglandin C1." []
synonym: "prostaglandin C1 anion" RELATED [ChEBI:]
synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUIBPGHAXSCVRF-QHFGJBOXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59326
relationship: is_conjugate_base_of CHEBI:15546

[Term]
id: CHEBI:57400
name: 15-dehydro-prostaglandin E2(1-)
def: "Conjugate base of 15-dehydro-prostaglandin E2." []
synonym: "15-dehydro-prostaglandin E2 anion" RELATED [ChEBI:]
synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15547
is_a: CHEBI:59326

[Term]
id: CHEBI:57401
name: 15-dehydro-prostaglandin E1(1-)
def: "Conjugate base of 15-dehydro-prostaglandin E1." []
synonym: "15-dehydro-prostaglandin E1 anion" RELATED [ChEBI:]
synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15548
is_a: CHEBI:59326

[Term]
id: CHEBI:57402
name: 13,14-dihydro-15-oxo-prostaglandin E2(1-)
def: "Conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2." []
synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15550
is_a: CHEBI:59326

[Term]
id: CHEBI:57403
name: prostaglandin I2(1-)
def: "Conjugate base of prostaglandin I2." []
synonym: "prostaglandin I2 anion" RELATED [ChEBI:]
synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15552
is_a: CHEBI:59326

[Term]
id: CHEBI:57404
name: prostaglandin F2alpha(1-)
def: "Conjugate base of prostaglandin F2alpha." []
synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "prostaglandin F2alpha anion" RELATED [ChEBI:]
synonym: "C20H33O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15553
is_a: CHEBI:59326

[Term]
id: CHEBI:57405
name: prostaglandin H2(1-)
def: "Conjugate base of prostaglandin H2." []
synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "prostaglandin H2 anion" RELATED [ChEBI:]
synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15554
is_a: CHEBI:59326
is_a: CHEBI:62933

[Term]
id: CHEBI:57406
name: prostaglandin D2(1-)
def: "Conjugate base of prostaglandin D2." []
synonym: "prostaglandin D2 anion" RELATED [ChEBI:]
synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15555
is_a: CHEBI:59326

[Term]
id: CHEBI:57407
name: 15-dehydro-prostaglandin I2(1-)
def: "Conjugate base of 15-dehydro-prostaglandin I2." []
synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLHGWBUIYKBPM-ABXKVQRYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15556
is_a: CHEBI:59326

[Term]
id: CHEBI:57408
name: 15-dehydro-prostaglandin D2(1-)
def: "Conjugate base of 15-dehydro-prostaglandin D2." []
synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEQAHADLFLAPQL-RBIQQSKKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15557
is_a: CHEBI:59326

[Term]
id: CHEBI:606564
name: prostaglandin E2(1-)
def: "The conjugate base of prostaglandin E2; major species at pH 7.3." []
synonym: "prostaglandin E2 anion" RELATED [ChEBI:]
synonym: "prostaglandin E2" RELATED [UniProt:]
synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59326
relationship: is_conjugate_base_of CHEBI:15551

[Term]
id: CHEBI:62945
name: thromboxane anion
def: "A prostanoid anion that is the conjugate base of a thromboxane." []
synonym: "thromboxane anions" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:26995
is_a: CHEBI:62943

[Term]
id: CHEBI:57445
name: thromboxane A2(1-)
def: "Conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function." []
synonym: "thromboxane A2 anion" RELATED [ChEBI:]
synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15627
is_a: CHEBI:35757
is_a: CHEBI:62945

[Term]
id: CHEBI:57560
name: long-chain fatty acid anion
def: "Any aliphatic monocarboxylic acid anion with a chain length of C10 or greater." []
synonym: "C3H4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:25629
name: stearate
def: "The conjugate base of stearic acid. Stearates have a variety of uses in the pharmaceutical industry." []
synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "Stearate" EXACT [KEGG COMPOUND:]
synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "stearate" EXACT [ChemIDplus:]
synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC:]
synonym: "C18H35O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28842
is_a: CHEBI:57560
is_a: CHEBI:58954

[Term]
id: CHEBI:15683
name: (R)-10-hydroxystearate
alt_id: CHEBI:18643
alt_id: CHEBI:10964
def: "A hydroxy monocarboxylic acid anion that has formula C18H35O3." []
synonym: "(10R)-10-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H35O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAZZVPKITDJCPV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:33197

[Term]
id: CHEBI:20816
name: 9,10-dihydroxystearate
relationship: is_conjugate_base_of CHEBI:28724
is_a: CHEBI:25629
is_a: CHEBI:36059
is_a: CHEBI:231588

[Term]
id: CHEBI:37867
name: aluminium tristearate
def: "An aluminium salt that has formula C54H108AlO6." []
synonym: "Aluminum stearate" RELATED [ChemIDplus:]
synonym: "Octadecanoic acid, aluminum salt" RELATED [ChemIDplus:]
synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum(III) stearate" RELATED [ChemIDplus:]
synonym: "C54H108AlO6" RELATED FORMULA [ChEBI:]
synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEGOLXSVJUTHNZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35510

[Term]
id: CHEBI:30807
name: myristate
def: "The conjugate base of myristic acid; major species at pH 7.3." []
synonym: "CH3-[CH2]12-COO(-)" RELATED [IUPAC:]
synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetradecoate" RELATED [ChEBI:]
synonym: "1-tetradecanecarboxylate" RELATED [ChEBI:]
synonym: "n-tetradecoate" RELATED [ChEBI:]
synonym: "n-tetradecan-1-oate" RELATED [ChEBI:]
synonym: "Tetradecanoate" RELATED [KEGG COMPOUND:]
synonym: "C14H27O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28875
is_a: CHEBI:57560
is_a: CHEBI:58954

[Term]
id: CHEBI:32395
name: arachidonate
alt_id: CHEBI:22607
alt_id: CHEBI:13852
def: "The conjugate base of arachidonic acid." []
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57560
is_a: CHEBI:62937
is_a: CHEBI:62920
relationship: is_conjugate_base_of CHEBI:15843

[Term]
id: CHEBI:32391
name: gamma-linolenate
def: "A long-chain fatty acid anion and the conjugate base of linolenic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "6-cis,9-cis,12-cis-octadecatrienoate" RELATED [ChEBI:]
synonym: "gamolenate" RELATED [ChEBI:]
synonym: "all-cis-6,9,12-octadecatrienoate" RELATED [ChEBI:]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6,9,12)-linolenate" RELATED [CBN:]
synonym: "cis-Delta(6,9,12)-octadecatrienoate" RELATED [ChEBI:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28661
is_a: CHEBI:57560
is_a: CHEBI:59203

[Term]
id: CHEBI:32370
name: myristoleate
def: "The conjugate base of myristoleic acid." []
synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-tetradecenoate" RELATED [ChEBI:]
synonym: "9Z-tetradecenoate" RELATED [ChEBI:]
synonym: "(Z)-tetradec-9-enoate" RELATED [ChEBI:]
synonym: "cis-9-tetradecenoate" RELATED [ChEBI:]
synonym: "(9Z)-tetradecenoate" RELATED [ChEBI:]
synonym: "cis-Delta(9)-tetradecenoate" RELATED [ChEBI:]
synonym: "C14H25O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWWVWXASSLXJHU-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27781
is_a: CHEBI:57560

[Term]
id: CHEBI:30825
name: elaidate
def: "The conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function." []
synonym: "Delta(9)-trans-octadecenoate" RELATED [ChEBI:]
synonym: "9-trans-octadecenoate" RELATED [ChEBI:]
synonym: "trans-9-octadecenoate" RELATED [ChEBI:]
synonym: "(9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Delta(9)-octadecenoate" RELATED [ChEBI:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27997
is_a: CHEBI:57560

[Term]
id: CHEBI:32387
name: alpha-linolenate
def: "The conjugate base of alpha-linolenic acid." []
synonym: "(9,12,15)-linolenate" RELATED [CBN:]
synonym: "linolenate" RELATED [ChemIDplus:]
synonym: "all-cis--9,12,15-octadecatrienoate" RELATED [ChEBI:]
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,cis,cis-9,12,15-octadecatrienoate" RELATED [ChEBI:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27432
is_a: CHEBI:57560

[Term]
id: CHEBI:32366
name: margarate
def: "The conjugate base of margaric acid." []
synonym: "n-heptadecylate" RELATED [ChEBI:]
synonym: "margarinate" RELATED [ChEBI:]
synonym: "margaroate" RELATED [ChEBI:]
synonym: "n-heptadecoate" RELATED [ChEBI:]
synonym: "heptadecanoate anion" RELATED [ChEBI:]
synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]15-COO(-)" RELATED [IUPAC:]
synonym: "n-heptadecanoate" RELATED [ChEBI:]
synonym: "C17H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32365
is_a: CHEBI:57560
is_a: CHEBI:58954

[Term]
id: CHEBI:58950
name: very long-chain fatty acid anion
def: "Any aliphatic monocarboxylic acid anion with a chain length greater than C18." []
synonym: "very long-chain fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:57560

[Term]
id: CHEBI:31013
name: cerotate
def: "The conjugate base of cerotic acid." []
synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerinate" RELATED [ChEBI:]
synonym: "cerate" RELATED [ChEBI:]
synonym: "cerotate" EXACT [CBN:]
synonym: "cerylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]24-COO(-)" RELATED [IUPAC:]
synonym: "n-hexacosanoate" RELATED [ChEBI:]
synonym: "ceratinate" RELATED [ChEBI:]
synonym: "C26H51O2" RELATED FORMULA [Gmelin:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31009
is_a: CHEBI:58950

[Term]
id: CHEBI:31004
name: melissate
def: "A C30, very long straight-chain saturated fatty acid anion and the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]28-COO(-)" RELATED [IUPAC:]
synonym: "Triacontanoat" RELATED [ChEBI:]
synonym: "n-triacontanoate" RELATED [ChEBI:]
synonym: "triacontoate" RELATED [ChEBI:]
synonym: "C30H59O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31003
is_a: CHEBI:58950
is_a: CHEBI:58954

[Term]
id: CHEBI:32360
name: arachidate
def: "The conjugate base of arachidic acid." []
synonym: "CH3-[CH2]18-COO(-)" RELATED [IUPAC:]
synonym: "arachidinate" RELATED [ChEBI:]
synonym: "n-eicosanoate" RELATED [ChEBI:]
synonym: "eicosanoate" RELATED [ChEBI:]
synonym: "eicosoate" RELATED [ChEBI:]
synonym: "arachidate" EXACT [CBN:]
synonym: "CH3-[CH2]18-COO(-1)" RELATED [ChEBI:]
synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28822
is_a: CHEBI:58950

[Term]
id: CHEBI:31002
name: montanate
def: "A very long straight-chain saturated fatty acid anion and the conjugate base of montanic acid, arising from deprotonation of the carboxy group." []
synonym: "octaeicosanoate" RELATED [ChEBI:]
synonym: "CH3-[CH2]26-COO(-)" RELATED [IUPAC:]
synonym: "1-octacosanoate" RELATED [ChEBI:]
synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octacosanoate" RELATED [ChEBI:]
synonym: "C28H55O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31001
is_a: CHEBI:58950
is_a: CHEBI:58954

[Term]
id: CHEBI:31014
name: lignocerate
def: "A C18 very long chain fatty acid anion, and the conjugate base of lignoceric acid, formed by deprotonation of the carboxylic acid group." []
synonym: "Lignocerat" RELATED [ChEBI:]
synonym: "tetraeicosanoate" RELATED [ChEBI:]
synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC:]
synonym: "n-tetracosanoate" RELATED [ChEBI:]
synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracosanate" RELATED [ChEBI:]
synonym: "lignocerate" EXACT [CBN:]
synonym: "tetracosoate" RELATED [ChEBI:]
synonym: "Tetracosanoat" RELATED [ChEBI:]
synonym: "C24H47O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28866
is_a: CHEBI:58950
is_a: CHEBI:58954

[Term]
id: CHEBI:23858
name: behenate
def: "A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Docosanoate" RELATED [KEGG COMPOUND:]
synonym: "behenate" EXACT [CBN:]
synonym: "CH3-[CH2]20-COO(-)" RELATED [IUPAC:]
synonym: "C22H43O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28941
is_a: CHEBI:58950
is_a: CHEBI:58954

[Term]
id: CHEBI:11320
name: 13-hydroxydocosanoate
def: "The conjugate base of 13-hydroxydocosanoic acid." []
synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H43O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYCZEMFWXYCUSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17314
is_a: CHEBI:36059
is_a: CHEBI:59835

[Term]
id: CHEBI:36487
name: 13-(beta-D-glucosyloxy)docosanoate
alt_id: CHEBI:11319
alt_id: CHEBI:19149
def: "A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group." []
synonym: "13-beta-D-Glucosyloxydocosanoate" RELATED [KEGG COMPOUND:]
synonym: "13-(beta-D-glucopyranosyloxy)docosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H53O8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVSYTBQOJXSHFZ-SFOFOFCKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36486
is_a: CHEBI:35757

[Term]
id: CHEBI:62938
name: hepoxilin anion
def: "Any straight-chain fatty acid anion that is the conjugate base of a mono-hydroxy epoxy eicosatrienoic acid formed when the carboxy group of the carboxylic acid is deprotonated." []
synonym: "hepoxilin anions" RELATED [ChEBI:]
synonym: "hepoxilin(1-)" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36200
is_a: CHEBI:59203
is_a: CHEBI:58950

[Term]
id: CHEBI:7896
name: palmitate
alt_id: CHEBI:231736
def: "The conjugate base of palmitic acid; major species at pH 7.3." []
synonym: "Hexadecanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitate" EXACT [UniProt:]
synonym: "n-hexadecanoate" RELATED [ChEBI:]
synonym: "n-hexadecoate" RELATED [ChEBI:]
synonym: "1-pentadecanecarboxylate" RELATED [ChEBI:]
synonym: "pentadecanecarboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]14-COO(-)" RELATED [ChEBI:]
synonym: "C16H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57560
relationship: is_conjugate_base_of CHEBI:15756

[Term]
id: CHEBI:37257
name: phytanate
alt_id: CHEBI:26109
alt_id: CHEBI:14834
def: "A branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "3,7,11,15-tetramethylpalmitate" RELATED [ChEBI:]
synonym: "phytanate anion" RELATED [ChEBI:]
synonym: "3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58956
is_a: CHEBI:57560
relationship: is_conjugate_base_of CHEBI:16285

[Term]
id: CHEBI:58398
name: (2S)-2-hydroxyphytanate
def: "Conjugate base of (2S)-2-hydroxyphytanic acid." []
synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18164
is_a: CHEBI:58123
is_a: CHEBI:24913
is_a: CHEBI:57560

[Term]
id: CHEBI:18164
name: (2S)-2-hydroxyphytanic acid
alt_id: CHEBI:21206
alt_id: CHEBI:13057
alt_id: CHEBI:6164
def: "A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders." []
synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-hydroxyphytanic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxyphytanic acid" EXACT [UniProt:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58398
is_a: CHEBI:17375
is_a: CHEBI:15904
is_a: CHEBI:24913
is_a: CHEBI:10283

[Term]
id: CHEBI:25835
name: palmitate ester
is_a: CHEBI:35748

[Term]
id: CHEBI:23871
name: dodecyl palmitate
is_a: CHEBI:25835

[Term]
id: CHEBI:29074
name: dolichyl palmitate
alt_id: CHEBI:23884
alt_id: CHEBI:14199
is_a: CHEBI:16030
is_a: CHEBI:25835

[Term]
id: CHEBI:17551
name: ecdysone palmitate
alt_id: CHEBI:4742
alt_id: CHEBI:14206
alt_id: CHEBI:23892
def: "An ecdysteroid ester that has formula C43H74O7." []
synonym: "(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ecdysone palmitate" EXACT [KEGG COMPOUND:]
synonym: "C43H74O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLFFUXFTPFZULM-AQHFZAGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25835
is_a: CHEBI:23895

[Term]
id: CHEBI:15040
name: retinyl palmitate
def: "A retinyl palmitate with undefined geometry about the C=C bonds." []
synonym: "retinyl palmitate" EXACT [UniProt:]
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H60O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25835

[Term]
id: CHEBI:16254
name: 11-cis-retinyl palmitate
alt_id: CHEBI:19121
alt_id: CHEBI:11313
alt_id: CHEBI:729
def: "A retinyl palmitate that has formula C36H60O2." []
synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-retinyl palmitate" EXACT [ChEBI:]
synonym: "11-cis-Retinyl palmitate" EXACT [KEGG COMPOUND:]
synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYGQUTWHTHXGQB-SXFSSFKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15040

[Term]
id: CHEBI:17616
name: all-trans-retinyl palmitate
alt_id: CHEBI:8819
alt_id: CHEBI:26542
alt_id: CHEBI:12784
def: "The all-trans-isomer of retinyl palmitate." []
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin A palmitate" RELATED [KEGG COMPOUND:]
synonym: "Retinol palmitate" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:]
synonym: "Retinyl palmitate" RELATED [KEGG COMPOUND:]
synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYGQUTWHTHXGQB-FFHKNEKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15040

[Term]
id: CHEBI:3605
name: chloramphenicol palmitate
def: "A palmitate ester that has formula C27H42Cl2N2O6." []
synonym: "Detreopal" RELATED [ChemIDplus:]
synonym: "CAP-palmitate" RELATED [ChemIDplus:]
synonym: "Quemicetina" RELATED BRAND_NAME [DrugBank:]
synonym: "chloramphenicol monopalmitate" RELATED [ChemIDplus:]
synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloromycetin palmitate" RELATED BRAND_NAME [DrugBank:]
synonym: "C27H42Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C27H42Cl2N2O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXKHGMGELZGJQE-ILBGXUMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25835

[Term]
id: CHEBI:15525
name: palmitoyl-CoA
alt_id: CHEBI:14397
alt_id: CHEBI:14732
alt_id: CHEBI:7898
alt_id: CHEBI:24543
def: "A long-chain fatty acyl-CoA that has formula C37H66N7O17P3S." []
synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Palmitoyl coenzyme A" RELATED [ChemIDplus:]
synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus:]
synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Hexadecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57379
is_a: CHEBI:33184

[Term]
id: CHEBI:27402
name: (S)-3-hydroxypalmitoyl-CoA
alt_id: CHEBI:18752
alt_id: CHEBI:397
def: "A long-chain fatty acyl-CoA that has formula C37H66N7O18P3S." []
synonym: "(S)-3-hydroxyhexadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxypalmitoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxyhexadecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C37H66N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEHLMTDDPWDRDR-BCIKBWLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33184
relationship: is_conjugate_acid_of CHEBI:62613

[Term]
id: CHEBI:15491
name: 3-oxopalmitoyl-CoA
alt_id: CHEBI:11875
alt_id: CHEBI:1647
alt_id: CHEBI:20176
def: "The S-(3-oxopalmitoyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ketopalmitoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Oxohexadecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C37H64N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57349
is_a: CHEBI:15489

[Term]
id: CHEBI:55329
name: 16-hydroxypalmitate
def: "The conjugate base of 16-hydroxypalmitic acid." []
synonym: "16-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55328
is_a: CHEBI:59835

[Term]
id: CHEBI:528881
name: (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
relationship: is_conjugate_base_of CHEBI:27432
is_a: CHEBI:57560

[Term]
id: CHEBI:231086
name: Octadec-9-enoic acid anion
relationship: is_conjugate_base_of CHEBI:27997
is_a: CHEBI:57560

[Term]
id: CHEBI:231588
name: Octadecanoic acid anion
relationship: is_conjugate_base_of CHEBI:28842
is_a: CHEBI:58954
is_a: CHEBI:57560

[Term]
id: CHEBI:58951
name: short-chain fatty acid anion
def: "Any fatty acid anion with a chain length of less than C7." []
synonym: "short-chain fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:31011
name: valerate
alt_id: CHEBI:14751
alt_id: CHEBI:25890
def: "The conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals." []
synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:58954
relationship: is_conjugate_base_of CHEBI:17418

[Term]
id: CHEBI:25350
name: mevalonate
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group." []
synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mevalonate anion" RELATED [ChEBI:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25351
is_a: CHEBI:36059

[Term]
id: CHEBI:36464
name: (R)-mevalonate
alt_id: CHEBI:18690
alt_id: CHEBI:43870
alt_id: CHEBI:11005
def: "A mevalonate that has formula C6H11O4." []
synonym: "(R)-Mevalonate" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17710
is_a: CHEBI:25350

[Term]
id: CHEBI:18790
name: (S)-mevalonate
def: "A mevalonate that has formula C6H11O4." []
synonym: "(S)-Mevalonate" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28880
is_a: CHEBI:25350

[Term]
id: CHEBI:16230
name: 5-hydroxypentanoate
alt_id: CHEBI:2080
alt_id: CHEBI:20592
alt_id: CHEBI:12140
def: "A hydroxy monocarboxylic acid anion that has formula C5H9O3." []
synonym: "5-hydroxyvalerate" RELATED [ChEBI:]
synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxypentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H9O3" RELATED FORMULA [ChEBI:]
synonym: "C5H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:45564

[Term]
id: CHEBI:16594
name: 2,4-diaminopentanoate
alt_id: CHEBI:19343
alt_id: CHEBI:11436
def: "An alpha-amino-acid anion that has formula C5H11N2O2." []
synonym: "2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)CC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:904

[Term]
id: CHEBI:15601
name: (2R,4S)-2,4-diaminopentanoate
alt_id: CHEBI:10863
alt_id: CHEBI:12897
alt_id: CHEBI:21103
def: "A 2,4-diaminopentanoate that has formula C5H11N2O2." []
synonym: "(2R,4S)-2,4-diaminovalerate" RELATED [ChEBI:]
synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-2,4-diaminopentanoate" RELATED [ChEBI:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16594
relationship: is_conjugate_base_of CHEBI:4280

[Term]
id: CHEBI:32964
name: ornithinate
alt_id: CHEBI:19370
alt_id: CHEBI:11448
def: "An alpha-amino-acid anion that has formula C5H11N2O2." []
synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithine anion" RELATED [JCBN:]
synonym: "2,5-diaminopentanoate" RELATED [UniProt:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18257

[Term]
id: CHEBI:46914
name: L-ornithinate
def: "An ornithinate that has formula C5H11N2O2." []
synonym: "(2S)-2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithine anion" RELATED [JCBN:]
synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32964
relationship: is_conjugate_base_of CHEBI:15729
is_a: CHEBI:59814

[Term]
id: CHEBI:57722
name: N(2),N(5)-dibenzoyl-L-ornithinate
def: "The conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3." []
synonym: "N(2),N(5)-dibenzoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2),N(5)-dibenzoyl-L-ornithinate anion" RELATED [ChEBI:]
synonym: "(2S)-2,5-bis(benzoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H19N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTRBNFOLBJWRAO-INIZCTEOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:21806

[Term]
id: CHEBI:11022
name: (S)-4-amino-5-oxopentanoate
def: "A monocarboxylic acid anion that has formula C5H8NO3." []
synonym: "(4S)-4-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](N)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15757
is_a: CHEBI:35757

[Term]
id: CHEBI:49258
name: (2R,3R)-2,3-dihydroxy-3-methylpentanoate
def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." []
synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R)-2,3-dihydroxy-3-methylvalerate" RELATED [ChEBI:]
synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:27512

[Term]
id: CHEBI:55535
name: (R)-2-hydroxy-4-methylpentanoate
def: "The anion of (R)-2-hydroxy-4-methylpentanoic acid." []
synonym: "(2R)-2-hydroxy-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxy-4-methylvalerate" RELATED [ChEBI:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55534

[Term]
id: CHEBI:55537
name: (2R,3S)-2-hydroxy-3-methylpentanoate
def: "The conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid." []
synonym: "(2R,3S)-2-hydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-hydroxy-3-methylvalerate" RELATED [ChEBI:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RILPIWOPNGRASR-CRCLSJGQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55536

[Term]
id: CHEBI:57563
name: 2-amino-4-oxopentanoic acid zwitterion
def: "Zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group." []
synonym: "2-ammonio-4-oxopentanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUCHWTCTBHQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60654
name: valproate
def: "A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid." []
synonym: "2-propylvalerate" RELATED [ChEBI:]
synonym: "dipropylacetate" RELATED [ChEBI:]
synonym: "2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58956

[Term]
id: CHEBI:17968
name: butyrate
alt_id: CHEBI:22946
alt_id: CHEBI:13924
def: "The conjugate base of butyric acid." []
synonym: "butyrate" EXACT [IUPAC:]
synonym: "propanecarboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC:]
synonym: "ethylacetate" RELATED [ChEBI:]
synonym: "1-propanecarboxylate" RELATED [ChEBI:]
synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "n-butyrate" RELATED [ChemIDplus:]
synonym: "propylformate" RELATED [ChEBI:]
synonym: "1-butyrate" RELATED [ChEBI:]
synonym: "butanate" RELATED [ChEBI:]
synonym: "butanoate" RELATED [ChEBI:]
synonym: "1-butanoate" RELATED [ChEBI:]
synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-butanoate" RELATED [ChEBI:]
synonym: "C4H7O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30772
is_a: CHEBI:58951
is_a: CHEBI:58954

[Term]
id: CHEBI:20441
name: 4-(methylamino)butyrate
def: "An aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid." []
synonym: "4-methylaminobutyrate" RELATED [UM-BBD:]
synonym: "4-(N-methylamino)butyric acid" RELATED [ChEBI:]
synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylaminobutyrate" RELATED [UM-BBD:]
synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:]
synonym: "CNCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOKCDAVWJLOAHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37755
is_a: CHEBI:60870

[Term]
id: CHEBI:28340
name: L-2-aminobutyrate
alt_id: CHEBI:18733
def: "A L-alpha-amino acid anion that has formula C4H8NO2." []
synonym: "(2S)-2-aminobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:35619

[Term]
id: CHEBI:30566
name: gamma-aminobutyrate
alt_id: CHEBI:11961
alt_id: CHEBI:20317
def: "An amino fatty acid anion that is the conjugate base of gamma-aminobutyric acid, arising from deprotonation of the carboxylic acid group." []
synonym: "gamma-aminobutanoate" RELATED [ChEBI:]
synonym: "4-aminobutanoic acid ion (1-)" RELATED [ChEBI:]
synonym: "4-Aminobutylate" RELATED [KEGG COMPOUND:]
synonym: "4-Amino-butyrat" RELATED [ChEBI:]
synonym: "gamma-aminobutyrate anion" RELATED [ChEBI:]
synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminobutyrate" RELATED [ChEBI:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61007
relationship: is_conjugate_base_of CHEBI:16865

[Term]
id: CHEBI:16244
name: 4-(trimethylammonio)butanoate
alt_id: CHEBI:12047
alt_id: CHEBI:20484
def: "An amino-acid betaine that has formula C7H15NO2." []
synonym: "gamma-butyrobetaine" RELATED [ChemIDplus:]
synonym: "Actinine" RELATED [ChemIDplus:]
synonym: "4-butyrobetaine" RELATED [ChemIDplus:]
synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycarnitine" RELATED [ChemIDplus:]
synonym: "4-(N-trimethylamino)butyrate" RELATED [ChemIDplus:]
synonym: "gamma-Butyrobetain" RELATED [ChemIDplus:]
synonym: "butyrobetaine" RELATED [ChemIDplus:]
synonym: "C7H15NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22860
relationship: is_conjugate_base_of CHEBI:1941

[Term]
id: CHEBI:16028
name: L-2,4-diaminobutyrate
alt_id: CHEBI:21191
alt_id: CHEBI:13044
alt_id: CHEBI:13045
def: "An L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group." []
synonym: "L-2,4-diaminobutyrate(1-)" RELATED [ChEBI:]
synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,4-diaminobutyrate anion" RELATED [ChEBI:]
synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:48950

[Term]
id: CHEBI:16724
name: 4-hydroxybutyrate
alt_id: CHEBI:12006
alt_id: CHEBI:20401
def: "A C4, hydroxy fatty acid anion and the conjugate base of 4-hydroxybutyric acid." []
synonym: "GHB" RELATED [ChemIDplus:]
synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
is_a: CHEBI:58951
is_a: CHEBI:59835
relationship: is_conjugate_acid_of CHEBI:30830

[Term]
id: CHEBI:11955
name: 4-amino-3-hydroxybutanoate
def: "The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group." []
synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16080
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:57630

[Term]
id: CHEBI:17126
name: carnitine
alt_id: CHEBI:13947
alt_id: CHEBI:23038
alt_id: CHEBI:20047
alt_id: CHEBI:11817
def: "A gamma-amino acid that has formula C7H15NO3." []
synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carnitine" EXACT [UniProt:]
synonym: "C7H15NO3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33707
is_a: CHEBI:22860
relationship: is_conjugate_base_of CHEBI:3424

[Term]
id: CHEBI:11060
name: (S)-carnitine
def: "A carnitine that has formula C7H15NO3." []
synonym: "(+)-Carnitine" RELATED [ChemIDplus:]
synonym: "D-Carnitine" RELATED [KEGG COMPOUND:]
synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "d-Carnitine" RELATED [ChemIDplus:]
synonym: "(S)-carnitine" EXACT [UniProt:]
synonym: "Carnitine D-form" RELATED [ChemIDplus:]
synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:]
synonym: "(3S)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17126
is_a: CHEBI:3424
relationship: is_conjugate_base_of CHEBI:51453

[Term]
id: CHEBI:53211
name: O-propanoyl-D-carnitine
def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (S)-configuration at the 3-position" []
synonym: "(3S)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387

[Term]
id: CHEBI:16347
name: (R)-carnitine
alt_id: CHEBI:13091
alt_id: CHEBI:21256
alt_id: CHEBI:6202
def: "A carnitine that has formula C7H15NO3." []
synonym: "Carnitor" RELATED BRAND_NAME [DrugBank:]
synonym: "Carnitene" RELATED BRAND_NAME [ChEBI:]
synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-carnitine" EXACT [UniProt:]
synonym: "(-)-Carnitine" RELATED [ChemIDplus:]
synonym: "(-)-L-Carnitine" RELATED [ChemIDplus:]
synonym: "Carnicor" RELATED BRAND_NAME [ChEBI:]
synonym: "Carnitine" RELATED [ChemIDplus:]
synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "Levocarnitine" RELATED [ChemIDplus:]
synonym: "Levocarnitine" RELATED [KEGG COMPOUND:]
synonym: "Vitamin BT" RELATED [KEGG COMPOUND:]
synonym: "L-Carnitine" RELATED [KEGG COMPOUND:]
synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17126
is_a: CHEBI:3424
relationship: is_conjugate_base_of CHEBI:39547

[Term]
id: CHEBI:53210
name: O-propanoyl-L-carnitine
def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position." []
synonym: "(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:]
synonym: "O-propanoyl-carnitine" RELATED [LIPID MAPS:]
synonym: "(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Propanoylcarnitine" RELATED [ChemIDplus:]
synonym: "C10H19NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387

[Term]
id: CHEBI:17159
name: (R)-carnitinamide
alt_id: CHEBI:21255
alt_id: CHEBI:6201
alt_id: CHEBI:13090
def: "A carnitinamide that has formula C7H17N2O2." []
synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Carnitinamide" RELATED [KEGG COMPOUND:]
synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48604
is_a: CHEBI:22475

[Term]
id: CHEBI:17387
name: O-acylcarnitine
alt_id: CHEBI:7673
alt_id: CHEBI:21940
alt_id: CHEBI:12712
is_a: CHEBI:33308

[Term]
id: CHEBI:57589
name: O-acetylcarnitine
def: "An ammonium betaine arising from deprotonation of the carboxylic acid group of O-acetylcarnitinium. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids." []
synonym: "Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "R-Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "L-O-Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "O-Acetyl-L-carnitine" RELATED [ChemIDplus:]
synonym: "(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl-L-carnitine" RELATED [ChemIDplus:]
synonym: "Acetyl-L-(-)-carnitine" RELATED [ChemIDplus:]
synonym: "(-)-Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "L-Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "(R)-Acetylcarnitine" RELATED [ChemIDplus:]
synonym: "L-Carnitine acetyl ester" RELATED [ChemIDplus:]
synonym: "C9H17NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387
relationship: is_conjugate_base_of CHEBI:15960
is_a: CHEBI:35284

[Term]
id: CHEBI:18102
name: L-octanoylcarnitine
alt_id: CHEBI:6279
alt_id: CHEBI:21366
alt_id: CHEBI:13147
def: "A O-acylcarnitine that has formula C15H29NO4." []
synonym: "(3S)-3-octanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Octanoylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "L-octanoyl-L-carnitine" RELATED [ChEBI:]
synonym: "C15H29NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXTATJFJDMJMIY-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387

[Term]
id: CHEBI:17490
name: L-palmitoylcarnitine
alt_id: CHEBI:6281
alt_id: CHEBI:13150
alt_id: CHEBI:21369
def: "A O-acylcarnitine that has formula C23H45NO4." []
synonym: "(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-palmitoylcarnitine" RELATED [UniProt:]
synonym: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC:]
synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "L-palmitoyl-L-carnitine" RELATED [ChEBI:]
synonym: "C23H45NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOMRRQXKHMYMOC-NRFANRHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387

[Term]
id: CHEBI:21949
name: O-butanoyl-L-carnitine
is_a: CHEBI:17387

[Term]
id: CHEBI:28717
name: O-Decanoyl-L-carnitine
alt_id: CHEBI:21951
alt_id: CHEBI:7681
is_a: CHEBI:17387

[Term]
id: CHEBI:28867
name: O-propanoylcarnitine
alt_id: CHEBI:7701
alt_id: CHEBI:21972
def: "An O-acylcarnitine compound having propanoyl as the acyl substituent." []
synonym: "3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionylcarnitine" RELATED [ChemIDplus:]
synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:]
synonym: "Propionyl carnitine" RELATED [ChemIDplus:]
synonym: "O-Propionylcarnitine" RELATED [KEGG COMPOUND:]
synonym: "O-Propanoylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "C10H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17387

[Term]
id: CHEBI:16758
name: 3-dehydrocarnitinium
alt_id: CHEBI:1485
alt_id: CHEBI:11779
alt_id: CHEBI:19995
def: "Conjugate acid of 3-dehydrocarnitine having a protonated carboxy group." []
synonym: "3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [KEGG COMPOUND:]
synonym: "3-Dehydrocarnitine" RELATED [KEGG COMPOUND:]
synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [ChEBI:]
synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:57885
is_a: CHEBI:35267

[Term]
id: CHEBI:10979
name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid" []
synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate" RELATED [KEGG COMPOUND:]
synonym: "(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate" EXACT [UniProt:]
synonym: "C8H13O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RILHUWWTCSDPAN-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17663
is_a: CHEBI:36059

[Term]
id: CHEBI:37054
name: 3-hydroxybutyrate
def: "The conjugate base of 3-hydroxybutyric acid." []
synonym: "3-OH-butyrate" RELATED [ChEBI:]
synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxybutanoate" RELATED [ChEBI:]
synonym: "3-OH butyrate" RELATED [ChEBI:]
synonym: "beta-hydroxy-n-butyrate" RELATED [ChEBI:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20067
is_a: CHEBI:59835

[Term]
id: CHEBI:11047
name: (S)-3-hydroxybutyrate
def: "The conjugate base of (S)-3-hydroxybutyric acid." []
synonym: "(S)-3HB" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-2-methylpropanoate" RELATED [ChEBI:]
synonym: "L-(+)-2-methylhydracrylate" RELATED [ChEBI:]
synonym: "S3HB" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:]
synonym: "(3S)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxybutanoate" RELATED [UniProt:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17290
is_a: CHEBI:37054

[Term]
id: CHEBI:10983
name: (R)-3-hydroxybutyrate
def: "The conjugate base of (R)-3-hydroxybutyric acid." []
synonym: "D-3-hydroxybutyrate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-beta-hydroxybutyrate" RELATED [ChEBI:]
synonym: "(R)-3-hydroxybutanoate" RELATED [UniProt:]
synonym: "(R)-(-)-beta-hydroxybutyrate" RELATED [ChEBI:]
synonym: "(R)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:]
synonym: "3-D-hydroxybutyrate" RELATED [ChEBI:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17066
is_a: CHEBI:37054

[Term]
id: CHEBI:11951
name: 4-acetamidobutanoate
def: "A monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group." []
synonym: "N-acetyl-4-aminobutyrate" RELATED [MetaCyc:]
synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-gamma-aminobutyrate" RELATED [MetaCyc:]
synonym: "4-acetamidobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17645
is_a: CHEBI:35757

[Term]
id: CHEBI:11424
name: 2,3-dihydroxy-3-methylbutanoate
def: "A hydroxy monocarboxylic acid anion that has formula C5H9O4." []
synonym: "C5H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:15689

[Term]
id: CHEBI:49072
name: (R)-2,3-dihydroxy-3-methylbutanoate
def: "A 2,3-dihydroxy-3-methylbutanoate that has formula C5H9O4." []
synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-Dihydroxy-isovalerate" RELATED [KEGG COMPOUND:]
synonym: "C5H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11424
relationship: is_conjugate_base_of CHEBI:15684

[Term]
id: CHEBI:55547
name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate
def: "The conjugate base of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid" []
synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoate" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55544

[Term]
id: CHEBI:48944
name: isobutyrate
alt_id: CHEBI:11627
alt_id: CHEBI:25334
def: "A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group." []
synonym: "i-butyrate" RELATED [ChEBI:]
synonym: "Isobutyrat" RELATED [ChEBI:]
synonym: "isobutyric acid anion" RELATED [ChEBI:]
synonym: "2-methylpropanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "isobutanoate" RELATED [ChEBI:]
synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "iPrCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "methylpropanoate" RELATED [ChEBI:]
synonym: "C4H7O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:58956
relationship: is_conjugate_base_of CHEBI:16135

[Term]
id: CHEBI:19641
name: 2-hydroxyisobutyrate
is_a: CHEBI:36059

[Term]
id: CHEBI:48946
name: 2-methylbutyrate
def: "A short-chain fatty acid anion that has formula C5H9O2." []
synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37070
is_a: CHEBI:58951

[Term]
id: CHEBI:58956
name: branched-chain saturated fatty acid anion
def: "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination." []
synonym: "branched-chain saturated fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:58955
is_a: CHEBI:58953
is_a: CHEBI:48946

[Term]
id: CHEBI:48942
name: isovalerate
def: "The conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle." []
synonym: "isovalerianate" RELATED [ChEBI:]
synonym: "3-methyl-n-butyrate" RELATED [ChEBI:]
synonym: "beta-methylbutyrate" RELATED [ChEBI:]
synonym: "isopropylacetate" RELATED [ChEBI:]
synonym: "isopentanoate" RELATED [ChEBI:]
synonym: "3-methylbutyrate" RELATED [ChEBI:]
synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delphinate" RELATED [ChEBI:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28484
is_a: CHEBI:58951
is_a: CHEBI:58956

[Term]
id: CHEBI:17272
name: propionate
alt_id: CHEBI:14903
alt_id: CHEBI:26290
def: "The conjugate base of propionic acid; a key precursor in lipid biosynthesis." []
synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudoacetate" RELATED [ChEBI:]
synonym: "CH3-CH2-COO(-)" RELATED [IUPAC:]
synonym: "EtCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "ethylformate" RELATED [ChEBI:]
synonym: "methylacetate" RELATED [ChEBI:]
synonym: "propanate" RELATED [ChEBI:]
synonym: "ethanecarboxylate" RELATED [ChEBI:]
synonym: "metacetonate" RELATED [ChEBI:]
synonym: "propionate" EXACT [IUPAC:]
synonym: "carboxylatoethane" RELATED [ChEBI:]
synonym: "C3H5O2" RELATED FORMULA [ChEBI:]
synonym: "CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30768
is_a: CHEBI:58951
is_a: CHEBI:58953

[Term]
id: CHEBI:17000
name: tropate
alt_id: CHEBI:15268
alt_id: CHEBI:27156
def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid." []
synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "OCC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:30765

[Term]
id: CHEBI:16510
name: 3-hydroxypropionate
alt_id: CHEBI:20079
alt_id: CHEBI:11836
def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." []
synonym: "3-hydroxypropanoate" RELATED [UniProt:]
synonym: "3-Hydroxypropionate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "OCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:33404

[Term]
id: CHEBI:24996
name: lactate
def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." []
synonym: "2-hydroxypropionate" RELATED [ChemIDplus:]
synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "MeCH(OH)CO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28358
is_a: CHEBI:36059

[Term]
id: CHEBI:16004
name: (R)-lactate
alt_id: CHEBI:18684
alt_id: CHEBI:11001
def: "A lactate that has formula C3H5O3." []
synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lactate" RELATED [ChEBI:]
synonym: "D-2-hydroxypropanoate" RELATED [ChEBI:]
synonym: "D-2-hydroxypropionate" RELATED [ChEBI:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:42111
is_a: CHEBI:24996

[Term]
id: CHEBI:15597
name: (2R)-2-O-phosphonato-3-sulfonatolactate(4-)
alt_id: CHEBI:11648
def: "A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid." []
synonym: "(2R)-2-O-phosphonato-3-sulfonatolactate" RELATED [ChEBI:]
synonym: "(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O9PS" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CABHHUMGNFUZCZ-REOHCLBHSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32896
is_a: CHEBI:61693

[Term]
id: CHEBI:16651
name: (S)-lactate
alt_id: CHEBI:18783
alt_id: CHEBI:12411
alt_id: CHEBI:11065
def: "A lactate that has formula C3H5O3." []
synonym: "L-lactate" RELATED [UM-BBD:]
synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:422
is_a: CHEBI:24996

[Term]
id: CHEBI:24773
name: 3-(imidazol-5-yl)lactate
def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid." []
synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:]
synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27487
is_a: CHEBI:36059

[Term]
id: CHEBI:17282
name: 3-(indol-3-yl)lactate
alt_id: CHEBI:14453
alt_id: CHEBI:5916
alt_id: CHEBI:24812
def: "A 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid." []
synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolelactate" RELATED [KEGG COMPOUND:]
synonym: "indole-3-lactate" RELATED [ChEBI:]
synonym: "C11H10NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58896
relationship: is_conjugate_base_of CHEBI:24813

[Term]
id: CHEBI:27524
name: 3-(6-hydroxyindol-3-yl)lactate
alt_id: CHEBI:2192
alt_id: CHEBI:20728
def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid." []
synonym: "6-hydroxyindole-3-lactate" RELATED [ChEBI:]
synonym: "6-Hydroxyindolelactate" RELATED [KEGG COMPOUND:]
synonym: "C11H10NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVXYTCLWWRPFPW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36665
is_a: CHEBI:36059

[Term]
id: CHEBI:28580
name: 3-mercaptolactic acid
alt_id: CHEBI:20102
alt_id: CHEBI:1572
def: "A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position." []
synonym: "(R)-2-hydroxy-3-mercaptopropanoic acid" RELATED [ChEBI:]
synonym: "3-Mercaptolactate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-hydroxy-3-sulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "(R)-3-Mercaptolactate" RELATED [KEGG COMPOUND:]
synonym: "L-3-Mercaptolactate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-mercaptolactic acid" RELATED [ChEBI:]
synonym: "L-3-mercaptolactic acid" RELATED [ChEBI:]
synonym: "C3H6O3S" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLQOVQTWRIJPRE-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
is_a: CHEBI:28358

[Term]
id: CHEBI:36659
name: 3-(4-hydroxyphenyl)lactate
alt_id: CHEBI:19932
alt_id: CHEBI:28403
alt_id: CHEBI:11726
alt_id: CHEBI:1117
alt_id: CHEBI:19598
def: "A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid." []
synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17385
is_a: CHEBI:58896

[Term]
id: CHEBI:10980
name: (R)-3-(4-hydroxyphenyl)lactate
def: "A 3-(4-hydroxyphenyl)lactate that has formula C9H9O4." []
synonym: "(R)-3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-(4-hydroxyphenyl)lactate" EXACT [UniProt:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36659
relationship: is_conjugate_base_of CHEBI:16003

[Term]
id: CHEBI:8100
name: 3-phenyllactate
def: "A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid." []
synonym: "2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25998
is_a: CHEBI:58896

[Term]
id: CHEBI:11009
name: (R)-3-phenyllactate
def: "A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid." []
synonym: "(R)-3-phenyllactate" EXACT [UniProt:]
synonym: "(2R)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8100
relationship: is_conjugate_base_of CHEBI:32978
is_a: CHEBI:58314

[Term]
id: CHEBI:32979
name: (S)-3-phenyllactate
def: "A (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid." []
synonym: "(2S)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8100
relationship: is_conjugate_base_of CHEBI:43065
is_a: CHEBI:58123

[Term]
id: CHEBI:57647
name: 3-(4-hydroxy-3,5-diiodophenyl)lactate
def: "The conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3." []
synonym: "3-(4-hydroxy-3,5-diiodophenyl)lactate anion" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6I2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16122
is_a: CHEBI:37142

[Term]
id: CHEBI:19315
name: 2,3-dihydroxy-2-methylpropanoate
def: "A hydroxy monocarboxylic acid anion that has formula C4H7O4." []
synonym: "2,3-dihydroxy-2-methylpropionate" RELATED [ChEBI:]
synonym: "alpha,beta-dihydroxyisobutyrate" RELATED [ChEBI:]
synonym: "2,3-Dihydroxy-2-methyl propionate" RELATED [UM-BBD:]
synonym: "C4H7O4" RELATED FORMULA [UM-BBD:]
synonym: "CC(O)(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGADNPLBVRLJGD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:36532

[Term]
id: CHEBI:19960
name: 3-amino-3-(4-hydroxyphenyl)propanoate
def: "A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group." []
synonym: "3-amino-3-(4-hydroxyphenyl)propanoate anion" RELATED [ChEBI:]
synonym: "3-amino-3-(4-hydroxyphenyl)propionate(1-)" RELATED [ChEBI:]
synonym: "3-amino-3-(4-hydroxyphenyl)propionate anion" RELATED [ChEBI:]
synonym: "3-amino-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-3-(4-hydroxyphenyl)propanoate(1-)" RELATED [ChEBI:]
synonym: "3-amino-3-(4-hydroxyphenyl)propionate" RELATED [ChEBI:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16939
is_a: CHEBI:49095

[Term]
id: CHEBI:16331
name: phloretate
alt_id: CHEBI:14786
alt_id: CHEBI:19933
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group." []
synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxyphenyl)propanate" RELATED [ChEBI:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:32980

[Term]
id: CHEBI:16815
name: enol-phenylpyruvate
alt_id: CHEBI:12811
alt_id: CHEBI:23912
def: "A hydroxy monocarboxylic acid anion that has formula C9H7O3." []
synonym: "enol-Phenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-3-phenylpropenoate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-3-phenylacrylate" RELATED [ChEBI:]
synonym: "2-hydroxy-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEDGUGJNLNLJSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32815
is_a: CHEBI:36059

[Term]
id: CHEBI:11805
name: 3-hydroxy-2-isobutyrate
def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." []
synonym: "3-Hydroxy-2-methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxyisobutyrate" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-2-methylpropionate" RELATED [ChEBI:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18064

[Term]
id: CHEBI:46951
name: 3-(2,3-dihydroxyphenyl)propanoate
alt_id: CHEBI:19918
alt_id: CHEBI:11713
def: "The conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid." []
synonym: "2,3-Dihydroxyphenylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(CCC([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZDSXQJWBGMRLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18136
is_a: CHEBI:35757

[Term]
id: CHEBI:46957
name: 3-(2-hydroxyphenyl)propanoate
alt_id: CHEBI:14578
alt_id: CHEBI:11719
def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid." []
synonym: "3-(2-Hydroxyphenyl)propionate" RELATED [UM-BBD:]
synonym: "melilotate" RELATED [MetaCyc:]
synonym: "2-Hydroxyphenylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-(2-hydroxyphenyl)propanoate" EXACT [MetaCyc:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16104
is_a: CHEBI:35757

[Term]
id: CHEBI:49016
name: 3-(methylthio)propionate
def: "The conjugate base of 3-(methylthio)propionic acid." []
synonym: "3-methylthiopropanoate" RELATED [ChEBI:]
synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1438
is_a: CHEBI:59848

[Term]
id: CHEBI:13043
name: 3-amino-L-alaninate
def: "A 3-aminoalaninate that has formula C3H7N2O2." []
synonym: "3-amino-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,3-diaminopropanoate" RELATED [UniProt:]
synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16303
is_a: CHEBI:49983

[Term]
id: CHEBI:55529
name: (R)-indole-3-lactate
def: "The conjugate base of (R)-indole-3-lactic acid." []
synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-SNVBAGLBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55528
is_a: CHEBI:36059

[Term]
id: CHEBI:55531
name: (R)-3-(5-benzyloxyindol-3-yl)lactate
def: "The conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid." []
synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16NO4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUWWQOPSMGVQAG-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55530
is_a: CHEBI:36059

[Term]
id: CHEBI:55533
name: (S)-3-fluorolactate
def: "The conjugate base of (S)-3-fluorolactic acid." []
synonym: "(2S)-3-fluoro-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4FO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CF)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYIAUFVPRSSBGY-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55532
is_a: CHEBI:37143
is_a: CHEBI:36059

[Term]
id: CHEBI:57738
name: 2-arylpropionate
def: "A class of carboxylic acid anions of general formula RCHCH3C(=O)O(-) where R represents an aryl group." []
synonym: "2-arylpropionates" RELATED [ChEBI:]
synonym: "C3H4O2R" RELATED FORMULA [ChEBI:]
synonym: "CC([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16333
is_a: CHEBI:29067

[Term]
id: CHEBI:58962
name: 3,4,5-trimethoxydihydrocinnamate
def: "The conjugate base of 3,4,5-trimethoxydihydrocinnamic acid." []
synonym: "3-(3,4,5-trimethoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CCC([O-])=O)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:583580

[Term]
id: CHEBI:62934
name: discadenine(1-)
def: "The conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated." []
synonym: "discadenine anion" RELATED [ChEBI:]
synonym: "C14H19N6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15955
is_a: CHEBI:59203
is_a: CHEBI:58951

[Term]
id: CHEBI:32644
name: methioninate
def: "An amino fatty acid anion that has formula C5H10NO2S." []
synonym: "methionine anion" RELATED [JCBN:]
synonym: "met(-)" RELATED [IUPAC:]
synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16811
is_a: CHEBI:58951
is_a: CHEBI:61007
is_a: CHEBI:59848

[Term]
id: CHEBI:32637
name: D-methioninate
def: "A methioninate that has formula C5H10NO2S." []
synonym: "D-methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:]
synonym: "D-methionine anion" RELATED [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32644
relationship: is_conjugate_base_of CHEBI:16867

[Term]
id: CHEBI:32631
name: L-methioninate
def: "A methioninate that has formula C5H10NO2S." []
synonym: "L-methionine anion" RELATED [JCBN:]
synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32644
relationship: is_conjugate_base_of CHEBI:16643

[Term]
id: CHEBI:58953
name: saturated fatty acid anion
def: "Any fatty acid anion in which there is no C-C unsaturation." []
synonym: "saturated fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:58954
name: straight-chain saturated fatty acid anion
def: "Any saturated fatty acid anion lacking a carbon side-chain." []
synonym: "straight-chain saturated fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:58953

[Term]
id: CHEBI:32362
name: heptanoate
def: "The conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates." []
synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC:]
synonym: "oenanthate" RELATED [ChEBI:]
synonym: "n-heptanoate" RELATED [ChEBI:]
synonym: "n-heptylate" RELATED [ChEBI:]
synonym: "oenanthylate" RELATED [ChEBI:]
synonym: "n-heptoate" RELATED [ChEBI:]
synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptylate" RELATED [ChEBI:]
synonym: "enanthate" RELATED [ChEBI:]
synonym: "heptoate" RELATED [ChEBI:]
synonym: "enanthylate" RELATED [ChEBI:]
synonym: "1-hexanecarboxylate" RELATED [ChEBI:]
synonym: "C7H13O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45571
is_a: CHEBI:58954
is_a: CHEBI:59558

[Term]
id: CHEBI:17120
name: caproate
alt_id: CHEBI:24569
alt_id: CHEBI:14398
def: "The conjugate base of caproic acid." []
synonym: "1-hexanoate" RELATED [ChEBI:]
synonym: "butylacetate" RELATED [ChEBI:]
synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentanecarboxylate" RELATED [ChEBI:]
synonym: "1-pentacarboxylate" RELATED [ChEBI:]
synonym: "caproate" EXACT [ChEBI:]
synonym: "n-caproate" RELATED [ChEBI:]
synonym: "nPnCO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "n-hexylate" RELATED [ChEBI:]
synonym: "n-hexanoate" RELATED [ChEBI:]
synonym: "hexylate" RELATED [ChEBI:]
synonym: "capronate" RELATED [ChEBI:]
synonym: "n-hexoate" RELATED [ChEBI:]
synonym: "1-pentanecarboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC:]
synonym: "hexoate" RELATED [ChEBI:]
synonym: "pentylformate" RELATED [ChEBI:]
synonym: "C6H11O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30776
is_a: CHEBI:58954
is_a: CHEBI:59558

[Term]
id: CHEBI:32396
name: 6-aminohexanoate
alt_id: CHEBI:20703
alt_id: CHEBI:12206
def: "The conjugate base of 6-aminohexanoic acid." []
synonym: "6-amino-n-caproate" RELATED [UM-BBD:]
synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57826
relationship: is_conjugate_base_of CHEBI:16586
is_a: CHEBI:37022

[Term]
id: CHEBI:17125
name: 6-acetamido-3-aminohexanoate
alt_id: CHEBI:19962
alt_id: CHEBI:12202
alt_id: CHEBI:20691
def: "An organic anion that has formula C8H15N2O3." []
synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC(N)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2164
is_a: CHEBI:25696

[Term]
id: CHEBI:21203
name: L-2-aminohexanoate
def: "A L-alpha-amino acid anion that has formula C6H12NO2." []
synonym: "(S)-2-aminohexanoate" RELATED [ChEBI:]
synonym: "L-2-Aminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-aminohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18347
is_a: CHEBI:59814

[Term]
id: CHEBI:16780
name: N-(6-aminohexanoyl)-6-aminohexanoate
alt_id: CHEBI:21473
alt_id: CHEBI:12433
alt_id: CHEBI:7092
def: "A carboxylic acid anion that has formula C12H23N2O3." []
synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-[(6-aminohexanoyl)amino]hexanoate" RELATED [IUPAC:]
synonym: "N-(6-Aminohexanoyl)-6-aminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C12H23N2O3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49255
is_a: CHEBI:29067

[Term]
id: CHEBI:21282
name: (3S,5S)-3,5-diaminohexanoate
synonym: "C[C@H](N)C[C@H](N)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59561

[Term]
id: CHEBI:20070
name: 3-hydroxyhexanoate
def: "A hydroxy monocarboxylic acid anion that has formula C6H11O3." []
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:37035

[Term]
id: CHEBI:32383
name: 6-hydroxyhexanoate
alt_id: CHEBI:20727
alt_id: CHEBI:12217
def: "A hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group." []
synonym: "5-hydroxypentanecarboxylate" RELATED [ChEBI:]
synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17869
is_a: CHEBI:59835
is_a: CHEBI:59558

[Term]
id: CHEBI:1010
name: 2-amino-5-oxohexanoate
def: "An alpha-amino-acid anion that has formula C6H10NO3." []
synonym: "2-amino-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-5-oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H10NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSIJECNNZVKMJG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:19450

[Term]
id: CHEBI:37030
name: 3-oxohexanoate
def: "A carboxylic acid anion that has formula C6H9O3." []
synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:18262
name: laurate
alt_id: CHEBI:23863
alt_id: CHEBI:14187
def: "The conjugate base of lauric acid; major species at pH 7.3." []
synonym: "duodecylate" RELATED [ChEBI:]
synonym: "undecane-1-carboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC:]
synonym: "laurostearate" RELATED [ChEBI:]
synonym: "n-dodecanoate" RELATED [ChEBI:]
synonym: "vulvate" RELATED [ChEBI:]
synonym: "duodecyclate" RELATED [ChEBI:]
synonym: "C12 fatty acid anion" RELATED [ChEBI:]
synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-undecanecarboxylate" RELATED [ChEBI:]
synonym: "dodecylate" RELATED [ChEBI:]
synonym: "dodecoate" RELATED [ChEBI:]
synonym: "C12H23O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30805
is_a: CHEBI:58954
is_a: CHEBI:59558

[Term]
id: CHEBI:32361
name: nonanoate
def: "The conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity." []
synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-nonanoate" RELATED [ChEBI:]
synonym: "nonoate" RELATED [ChEBI:]
synonym: "nonylate" RELATED [ChEBI:]
synonym: "pelargonate" RELATED [ChEBI:]
synonym: "n-nonanoate" RELATED [ChEBI:]
synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC:]
synonym: "1-octanecarboxylate" RELATED [ChEBI:]
synonym: "pergonate" RELATED [ChEBI:]
synonym: "pelargate" RELATED [ChEBI:]
synonym: "C9H17O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29019
is_a: CHEBI:58954
is_a: CHEBI:59558

[Term]
id: CHEBI:17830
name: 7,8-diaminononanoate
alt_id: CHEBI:20765
alt_id: CHEBI:12242
def: "An amino-acid anion that has formula C9H19N2O2." []
synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(N)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2247
is_a: CHEBI:37022

[Term]
id: CHEBI:55540
name: (R)-2-hydroxynonanoate
def: "The anion of (R)-2-hydroxynonanoic acid." []
synonym: "(2R)-2-hydroxynonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTJFTHOOADNOOS-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55538

[Term]
id: CHEBI:25646
name: octanoate
def: "The conjugate base of octanoic acid; believed to block adipogenesis." []
synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "octylate" RELATED [ChEBI:]
synonym: "n-caprylate" RELATED [ChEBI:]
synonym: "n-octoate" RELATED [ChEBI:]
synonym: "n-octylate" RELATED [ChEBI:]
synonym: "n-octanoate" RELATED [ChEBI:]
synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-heptanecarboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI:]
synonym: "caprylate" RELATED [ChemIDplus:]
synonym: "C8H15O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28837
is_a: CHEBI:58954
is_a: CHEBI:59558

[Term]
id: CHEBI:15720
name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoate
alt_id: CHEBI:2326
alt_id: CHEBI:20807
alt_id: CHEBI:12265
def: "An organic anion that has formula C18H29O3." []
synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" RELATED [KEGG COMPOUND:]
synonym: "OPC-8:0" RELATED [KEGG COMPOUND:]
synonym: "C18H29O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZXZFDKIRZBJEP-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49265
is_a: CHEBI:25696

[Term]
id: CHEBI:30313
name: lipoate
alt_id: CHEBI:25056
alt_id: CHEBI:14519
def: "The conjugate base of lipoic acid; major species at pH 7.3." []
synonym: "6-thioctate" RELATED [ChEBI:]
synonym: "5-[3-(1,2-dithiolanyl)]pentanoate" RELATED [ChEBI:]
synonym: "5-[1,2]Dithiolan-3-yl-pentanoate" RELATED [ChEBI:]
synonym: "1,2-dithiolane-3-pentanoate" RELATED [ChEBI:]
synonym: "thioctate" RELATED [ChEBI:]
synonym: "6,8-thiotate" RELATED [ChEBI:]
synonym: "liponate" RELATED [ChEBI:]
synonym: "6-thiotate" RELATED [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8-thioctate" RELATED [ChEBI:]
synonym: "5-(dithiolan-3-yl)valerate" RELATED [ChEBI:]
synonym: "1,2-dithiolane-3-valerate" RELATED [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoate" RELATED [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)valerate" RELATED [ChEBI:]
synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16494
is_a: CHEBI:59848

[Term]
id: CHEBI:30316
name: dihydrolipoate
alt_id: CHEBI:14154
alt_id: CHEBI:23751
def: "The conjugate base of dihydrolipoic acid." []
synonym: "6,8-bis-sulfanyloctanoate" RELATED [ChEBI:]
synonym: "6,8-dimercaptooctanoate" RELATED [ChEBI:]
synonym: "dihydro-alpha-lipoate" RELATED [ChEBI:]
synonym: "dihydrolipoate" EXACT [UniProt:]
synonym: "6,8-dihydrothioctate" RELATED [ChEBI:]
synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:59914
relationship: is_conjugate_base_of CHEBI:18047

[Term]
id: CHEBI:32369
name: undecanoate
def: "The conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3." []
synonym: "hendecanoate" RELATED [ChEBI:]
synonym: "undecylate" RELATED [ChEBI:]
synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-undecanoate" RELATED [ChEBI:]
synonym: "n-undecylate" RELATED [ChEBI:]
synonym: "undecoate" RELATED [ChEBI:]
synonym: "1-decanecarboxylate" RELATED [ChEBI:]
synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC:]
synonym: "n-undecoate" RELATED [ChEBI:]
synonym: "C11H21O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32368
is_a: CHEBI:59558
is_a: CHEBI:58954

[Term]
id: CHEBI:45630
name: 4-oxopentanoic acid
alt_id: CHEBI:45628
alt_id: CHEBI:39149
def: "An oxopentanoic acid with the oxo group in the 4-position." []
synonym: "gamma-ketovaleric acid" RELATED [ChEBI:]
synonym: "levulic acid" RELATED [ChEBI:]
synonym: "Levulinsaeure" RELATED [ChEBI:]
synonym: "LAEVULINIC ACID" RELATED [PDBeChem:]
synonym: "4-oxovaleric acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-ketovaleric acid" RELATED [ChemIDplus:]
synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-acetylpropionic acid" RELATED [ChemIDplus:]
synonym: "levulinic acid" RELATED [ChemIDplus:]
synonym: "beta-acetylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-ketovaleric acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-ketobutane-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Laevulinsaeure" RELATED [ChEBI:]
synonym: "LEVA" RELATED [ChemIDplus:]
synonym: "C5H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58954
is_a: CHEBI:25799
relationship: is_conjugate_acid_of CHEBI:39150

[Term]
id: CHEBI:17549
name: 5-aminolevulinic acid
alt_id: CHEBI:2034
alt_id: CHEBI:20547
def: "The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group." []
synonym: "dALA" RELATED [ChEBI:]
synonym: "delta-ALA" RELATED [ChEBI:]
synonym: "5-ALA" RELATED [ChEBI:]
synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminolevulinic acid" RELATED [ChemIDplus:]
synonym: "delta-aminolevulinic acid" RELATED [ChemIDplus:]
synonym: "5-Aminolevulinate" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-4-oxovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35931
is_a: CHEBI:35950
relationship: is_conjugate_acid_of CHEBI:12109

[Term]
id: CHEBI:724125
name: methyl 5-aminolevulinate
def: "The methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." []
synonym: "aminolevulinic acid methyl ester" RELATED [ChemIDplus:]
synonym: "methyl delta-aminolevulinate" RELATED [ChEBI:]
synonym: "Methyl aminolevulinate" RELATED [ChEMBL:]
synonym: "methyl 5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminolevulinic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUUAYBAIHCDHHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60638

[Term]
id: CHEBI:58955
name: branched-chain fatty acid anion
def: "Any fatty acid anion with a carbon side-chain or isopropyl termination." []
synonym: "branched-chain fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:59558
name: medium-chain fatty acid anion
is_a: CHEBI:28868

[Term]
id: CHEBI:27689
name: caprate
alt_id: CHEBI:23570
def: "The conjugate base of decanoic acid." []
synonym: "n-decanoate" RELATED [ChEBI:]
synonym: "1-nonanecarboxylate" RELATED [ChEBI:]
synonym: "n-caprate" RELATED [ChEBI:]
synonym: "nC9H19CO2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "caprinate" RELATED [ChEBI:]
synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC:]
synonym: "n-decylate" RELATED [ChEBI:]
synonym: "caprynate" RELATED [ChEBI:]
synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "decoate" RELATED [ChEBI:]
synonym: "decylate" RELATED [ChEBI:]
synonym: "n-decoate" RELATED [ChEBI:]
synonym: "C10H19O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30813
is_a: CHEBI:59558

[Term]
id: CHEBI:125804
name: Decanoic acid anion
is_a: CHEBI:59558
relationship: is_conjugate_base_of CHEBI:30813

[Term]
id: CHEBI:33161
name: cis-obtusilate
def: "A medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group." []
synonym: "dec-4c-enoate" RELATED [ChEBI:]
synonym: "(Z)-4-decenoate" RELATED [ChEBI:]
synonym: "cis-Delta(4)-decenoate" RELATED [ChEBI:]
synonym: "cis-4-decenoate" RELATED [ChEBI:]
synonym: "(4Z)-dec-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKZKQTCECFWKBN-SREVYHEPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32380
is_a: CHEBI:59203
is_a: CHEBI:59558

[Term]
id: CHEBI:59835
name: hydroxy fatty acid anion
def: "The conjugate base of any hydroxy fatty acid, formed by deprotonation of the carboxylic acid moiety." []
synonym: "OH-FA-anions" RELATED [ChEBI:]
synonym: "OH-fatty acid anion" RELATED [ChEBI:]
synonym: "OH-FA anion" RELATED [ChEBI:]
synonym: "OH-fatty acid anions" RELATED [ChEBI:]
synonym: "hydroxy fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868
is_a: CHEBI:36059

[Term]
id: CHEBI:11305
name: 10-hydroxycaprate
def: "The conjugate base of 10-hydroxycapric acid." []
synonym: "omega-hydroxycaprate" RELATED [ChEBI:]
synonym: "omega-hydroxydecanoate" RELATED [ChEBI:]
synonym: "10-hydroxydecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17409
is_a: CHEBI:59835

[Term]
id: CHEBI:36204
name: 12-hydroxylaurate
def: "The conjugate base of 12-hydroxylauric acid." []
synonym: "omega-hydroxydodecanoate" RELATED [ChEBI:]
synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-OH laurate" RELATED [ChEBI:]
synonym: "omega-OH dodecanoate" RELATED [ChEBI:]
synonym: "12-OH dodecanoate" RELATED [ChEBI:]
synonym: "omega-hydroxy laurate" RELATED [ChEBI:]
synonym: "C12H23O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:39567
is_a: CHEBI:59835

[Term]
id: CHEBI:58797
name: (9S,10S)-9,10-dihydroxyoctadecanoate
def: "Conjugate base of (9S,10S)-9,10-dihydroxyoctadecanoic acid." []
synonym: "(9S,10S)-9,10-dihydroxystearate" RELATED [ChEBI:]
synonym: "(9S,10S)-9,10-dihydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H35O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49254
is_a: CHEBI:36059
is_a: CHEBI:59835

[Term]
id: CHEBI:29479
name: methyl 3-hydroxypalmitate
def: "A hydroxy fatty acid anion that has formula C17H34O3." []
synonym: "3-Hydroxy-palmitic acid methyl ester" RELATED [KEGG COMPOUND:]
synonym: "methyl 3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(O)CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59835

[Term]
id: CHEBI:38245
name: methyl (R)-3-hydroxypalmitate
def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." []
synonym: "methyl (3R)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@@H](O)CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29479

[Term]
id: CHEBI:38246
name: methyl (S)-3-hydroxypalmitate
def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." []
synonym: "methyl (3S)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29479

[Term]
id: CHEBI:37319
name: 2-hydroxypenta-2,4-dienoate
def: "The conjugate base of 2-hydroxypenta-2,4-dienoic acid." []
synonym: "2-hydroxypenta-2,4-dienoate" EXACT [UniProt:]
synonym: "2-Hydroxy-2,4-pentadienoate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:]
synonym: "C5H5O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=C(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18355
is_a: CHEBI:59835

[Term]
id: CHEBI:60886
name: (2E)-2-hydroxypenta-2,4-dienoate
def: "A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry." []
synonym: "cis-2-hydroxypenta-2,4-dienoate" RELATED [ChEBI:]
synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT [UniProt:]
synonym: "C5H5O3" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C=C)=C(/O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-ONEGZZNKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59835
is_a: CHEBI:37319
relationship: is_conjugate_base_of CHEBI:1113

[Term]
id: CHEBI:58386
name: (S)-2-hydroxystearate
def: "A hydroxy fatty acid anion that is the conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "(S)-2-hydroxyoctadecanoate" RELATED [ChEBI:]
synonym: "(S)-2-hydroxystearate anion" RELATED [ChEBI:]
synonym: "(S)-2-hydroxyoctadecanoate anion" RELATED [ChEBI:]
synonym: "(S)-2-hydroxystearate(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H35O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-KRWDZBQOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18129
is_a: CHEBI:59835

[Term]
id: CHEBI:62638
name: (S)-3-hydroxyisobutyrate
alt_id: CHEBI:398
def: "The hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid." []
synonym: "(S)-3-hydroxyisobutyrate" EXACT [UniProt:]
synonym: "(S)-3-hydroxy-2-methylpropanoate" RELATED [SUBMITTER:]
synonym: "(2S)-3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59835
relationship: is_conjugate_base_of CHEBI:37373

[Term]
id: CHEBI:59836
name: oxo fatty acid anion
def: "A fatty acid anion carrying one or more oxo substituents" []
synonym: "oxo-FA anion" RELATED [ChEBI:]
synonym: "oxo-FA anions" RELATED [ChEBI:]
synonym: "oxo fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:58022
name: 10-oxocaprate
def: "The conjugate base of 10-oxocapric acid." []
synonym: "omega-oxocaprate" RELATED [ChEBI:]
synonym: "10-oxodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-aldehydononanoate" RELATED [ChEBI:]
synonym: "9-formylpelargonate" RELATED [ChEBI:]
synonym: "9-formylnonanoate" RELATED [ChEBI:]
synonym: "omega-oxodecanoate" RELATED [ChEBI:]
synonym: "C10H17O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYURGFQVSMALOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17130
is_a: CHEBI:59836

[Term]
id: CHEBI:59848
name: thia fatty acid anion
def: "The conjugate base of any thia fatty acid, formed by deprotonation of the carboxylic acid moiety." []
synonym: "thia-fatty acid anions" RELATED [ChEBI:]
synonym: "thia-fatty acid anion" RELATED [ChEBI:]
synonym: "thia-FA anions" RELATED [ChEBI:]
synonym: "thia fatty acid anions" RELATED [ChEBI:]
synonym: "thia-FA anion" RELATED [ChEBI:]
is_a: CHEBI:28868
relationship: is_conjugate_base_of CHEBI:59643

[Term]
id: CHEBI:59914
name: thio fatty acid anion
def: "The conjugate base of any thio fatty acid, formed by deprotonation of the carboxylic acid moiety." []
is_a: CHEBI:28868
relationship: is_conjugate_base_of CHEBI:59913

[Term]
id: CHEBI:60870
name: aza fatty acid anion
def: "A fatty acid anion obtained by deprotonation of the carboxy group of an aza fatty acid." []
synonym: "aza FA anions" RELATED [ChEBI:]
synonym: "aza FA anion" RELATED [ChEBI:]
synonym: "aza fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868
relationship: is_conjugate_base_of CHEBI:60691
is_a: CHEBI:61008

[Term]
id: CHEBI:61008
name: nitrogen-containing fatty acid anion
def: "A fatty acid anion arising from deprotonation of the carboxylic acid group of any nitrogen-containing fatty acid." []
synonym: "N-containing fatty acid anions" RELATED [ChEBI:]
synonym: "N-containing FA anions" RELATED [ChEBI:]
synonym: "nitrogen-containing fatty acid anion" EXACT [ChEBI:]
synonym: "N-containing FA anion" RELATED [ChEBI:]
synonym: "nitrogen-containing FA anions" RELATED [ChEBI:]
synonym: "nitrogen-containing FA anion" RELATED [ChEBI:]
synonym: "nitrogen-containing fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868
relationship: is_conjugate_base_of CHEBI:60690

[Term]
id: CHEBI:61007
name: amino fatty acid anion
def: "A nitrogen-containing fatty acid anion arising from deprotonation of the carboxy group of any amino fatty acid." []
synonym: "NH2-FA anion" RELATED [ChEBI:]
synonym: "amino FA anions" RELATED [ChEBI:]
synonym: "amino FA anion" RELATED [ChEBI:]
synonym: "NH2-fatty acid anion" RELATED [ChEBI:]
synonym: "amino fatty acid anions" RELATED [ChEBI:]
synonym: "NH2-fatty acid anions" RELATED [ChEBI:]
synonym: "NH2-FA anions" RELATED [ChEBI:]
is_a: CHEBI:61008
relationship: is_conjugate_base_of CHEBI:59650
is_a: CHEBI:37022

[Term]
id: CHEBI:59203
name: straight-chain fatty acid anion
def: "A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid." []
synonym: "straight-chain fatty acid anions" RELATED [ChEBI:]
synonym: "straight-chain FA anions" RELATED [ChEBI:]
synonym: "straight-chain FA anion" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:61413
name: oxa fatty acid anion
def: "Any fatty acid anion in which oxygen replaces carbon as the divalent group -O- for the group -CH2." []
synonym: "ether fatty acid anion" RELATED [ChEBI:]
synonym: "oxa FA anions" RELATED [ChEBI:]
synonym: "ether fatty acid anions" RELATED [ChEBI:]
synonym: "oxa FA anion" RELATED [ChEBI:]
synonym: "oxa fatty acid anions" RELATED [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:62920
name: eicosatetraenoate
def: "A fatty acid anion that is the conjugate base of an eicosatetraenoic acid." []
synonym: "icosatetranoate" RELATED [ChEBI:]
synonym: "icosatetranoic acid anions" RELATED [ChEBI:]
synonym: "icosatetranoic acid anion" RELATED [ChEBI:]
synonym: "eicosatetranoic acid anion" RELATED [ChEBI:]
synonym: "eicosatetranoic acid anions" RELATED [ChEBI:]
synonym: "eicosatetranoates" RELATED [ChEBI:]
synonym: "icosatetranoates" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36033
is_a: CHEBI:28868

[Term]
id: CHEBI:37080
name: acrylate
alt_id: CHEBI:13721
alt_id: CHEBI:35937
def: "A monocarboxylic acid anion that has formula C3H3O2." []
synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "acrylate" EXACT [UniProt:]
synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propenoate" RELATED [ChemIDplus:]
synonym: "Propenoate" RELATED [KEGG COMPOUND:]
synonym: "C3H3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18308

[Term]
id: CHEBI:59891
name: ureidoacrylate
def: "The conjugate base of ureidoacrylic acid - major species at pH 7.3." []
synonym: "(Z)-3-ureido-2-propenoate" RELATED [SUBMITTER:]
synonym: "(2Z)-3-(carbamoylamino)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ureidoacrylate anion" RELATED [ChEBI:]
synonym: "C4H5N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDSSVQWHYUVDDF-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_base_of CHEBI:59890

[Term]
id: CHEBI:25218
name: methacrylate
def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid." []
synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus:]
synonym: "methacrylate" EXACT [UM-BBD:]
synonym: "methacrylate anion" RELATED [ChEBI:]
synonym: "methacrylate(1-)" RELATED [ChEBI:]
synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25219
is_a: CHEBI:35757

[Term]
id: CHEBI:18021
name: phosphoenolpyruvate
alt_id: CHEBI:26054
alt_id: CHEBI:14812
alt_id: CHEBI:8147
def: "A monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid." []
synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus:]
synonym: "PHOSPHOENOLPYRUVATE" EXACT [PDBeChem:]
synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN:]
synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN:]
synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phosphono-enol-pyruvate" RELATED [CBN:]
synonym: "phosphoenolpyruvate(1-)" RELATED [ChEBI:]
synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN:]
synonym: "PEP" RELATED [KEGG COMPOUND:]
synonym: "Phosphoenolpyruvate" EXACT [KEGG COMPOUND:]
synonym: "C3H4O6P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:44897

[Term]
id: CHEBI:36056
name: furancarboxylate
synonym: "furancarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:16739
name: 2-furoate
alt_id: CHEBI:19582
alt_id: CHEBI:11577
def: "A furancarboxylate that has formula C5H3O3." []
synonym: "furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36056
relationship: is_conjugate_base_of CHEBI:30845

[Term]
id: CHEBI:30847
name: 3-furoate
def: "A furancarboxylate that has formula C5H3O3." []
synonym: "furan-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36056
relationship: is_conjugate_base_of CHEBI:30846

[Term]
id: CHEBI:36059
name: hydroxy monocarboxylic acid anion
def: "Any monocarboxylic acid anion carrying at least one hydroxy substituent." []
synonym: "hydroxy monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "hydroxymonocarboxylic acid anion" RELATED [ChEBI:]
synonym: "hydroxymonocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:24675
name: hydroxybenzoate
def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." []
synonym: "hydroxybenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:36059

[Term]
id: CHEBI:25388
name: monohydroxybenzoate
synonym: "monohydroxybenzoates" RELATED [ChEBI:]
is_a: CHEBI:24675

[Term]
id: CHEBI:16193
name: 3-hydroxybenzoate
alt_id: CHEBI:11828
alt_id: CHEBI:20063
def: "A monohydroxybenzoate that has formula C7H5O3." []
synonym: "3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:30764

[Term]
id: CHEBI:27544
name: 3,5-dibromo-4-hydroxybenzoate
alt_id: CHEBI:19897
alt_id: CHEBI:11705
def: "A monohydroxybenzoate that has formula C7H3Br2O3." []
synonym: "3,5-dibromo-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-dibromo-4-hydroxy-benzoate" RELATED [UniProt:]
synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:1395

[Term]
id: CHEBI:17879
name: 4-hydroxybenzoate
alt_id: CHEBI:20397
alt_id: CHEBI:12003
def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." []
synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybenzoate" RELATED [ChemIDplus:]
synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C7H5O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:30763

[Term]
id: CHEBI:16632
name: vanillate
alt_id: CHEBI:27277
alt_id: CHEBI:15301
alt_id: CHEBI:46315
def: "A methoxybenzoate that has formula C8H7O4." []
synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [PDBeChem:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25236
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:30816

[Term]
id: CHEBI:30762
name: salicylate
alt_id: CHEBI:26595
alt_id: CHEBI:15061
def: "A monohydroxybenzoate that has formula C7H5O3." []
synonym: "o-hydroxybenzoate" RELATED [ChemIDplus:]
synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus:]
synonym: "Salicylate" EXACT [KEGG COMPOUND:]
synonym: "sal" RELATED [IUPAC:]
synonym: "C7H5O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16914
is_a: CHEBI:25388

[Term]
id: CHEBI:20630
name: 5-sulfonatosalicylate
is_a: CHEBI:36086

[Term]
id: CHEBI:20551
name: mesalaminate(1-)
def: "A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group." []
synonym: "5-aminosalicylate(1-)" RELATED [ChEBI:]
synonym: "5-aminosalicylate anion" RELATED [ChEBI:]
synonym: "mesalaminate" RELATED [ChEBI:]
synonym: "5-aminosalicylate" RELATED [ChEBI:]
synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mesalaminate anion" RELATED [ChEBI:]
synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:]
synonym: "Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6775
is_a: CHEBI:24675
is_a: CHEBI:22494

[Term]
id: CHEBI:36658
name: 6-methylsalicylate
alt_id: CHEBI:19648
alt_id: CHEBI:12224
def: "A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid." []
synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:]
synonym: "6-Methyl 2-hydroxybenzenecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:]
synonym: "2,6-cresotate" RELATED [ChEBI:]
synonym: "6-hydroxy-o-toluate" RELATED [ChEBI:]
synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(O)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCJMNOSIAGSZBM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:17637

[Term]
id: CHEBI:13719
name: acetylsalicylate
def: "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group." []
synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15365
is_a: CHEBI:22718

[Term]
id: CHEBI:48884
name: azaheterocycle salicylate salt
synonym: "azaheterocycle salicylate salt" EXACT [ChEBI:]
synonym: "azaheterocycle salicylate salts" RELATED [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:48883
name: physostigmine salicylate
def: "An azaheterocycle salicylate salt that has formula C22H27N3O5." []
synonym: "Antilirium" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27N3O5" RELATED FORMULA [ChEBI:]
synonym: "C15H21N3O2.C7H6O3" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZOTZTANVBDFOF-PBCQUBLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48884

[Term]
id: CHEBI:34720
name: diphenhydramine salicylate
def: "The salicylic acid salt of diphenhydramine." []
synonym: "Diphenhydramine salicylate" EXACT [KEGG COMPOUND:]
synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 2-hydroxybenzoate" RELATED INN [IUPAC:]
synonym: "C24H27NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTSZUSOHOIFYSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:61268
name: 5-nitrosalicylate
def: "A monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid." []
synonym: "2-hydroxy-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-nitrosalicylate" EXACT [SUBMITTER:]
synonym: "C7H4NO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30762
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:61281

[Term]
id: CHEBI:1617
name: 4-hydroxy-3-octaprenylbenzoate
def: "A monohydroxybenzoate that has formula C47H69O3." []
synonym: "3-Octaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H69O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTIBHEBNILDQKX-LQOKPSQISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:50116

[Term]
id: CHEBI:53686
name: 3,5-dichloro-4-hydroxybenzoate
def: "The conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1." []
synonym: "3,5-dichloro-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(cc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AULKDLUOQCUNOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: is_conjugate_base_of CHEBI:53685

[Term]
id: CHEBI:60005
name: 3-amino-4-hydroxybenzoate
def: "The conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3." []
synonym: "3-amino-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-4-hydroxybenzoate anion" RELATED [ChEBI:]
synonym: "C7H6NO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29476
is_a: CHEBI:25388

[Term]
id: CHEBI:36084
name: dihydroxybenzoate
synonym: "dihydroxybenzoates" RELATED [ChEBI:]
synonym: "dihydroxybenzoate" EXACT [ChEBI:]
is_a: CHEBI:24675

[Term]
id: CHEBI:36647
name: 2,3-dihydroxy-p-cumate
alt_id: CHEBI:11425
alt_id: CHEBI:19318
def: "A dihydroxybenzoate that has formula C10H11O4." []
synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxy-4-isopropylbenzoate" RELATED [ChEBI:]
synonym: "4-isopropyl-o-pyrocatechuate" RELATED [ChEBI:]
synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoate" RELATED [ChEBI:]
synonym: "C10H11O4" RELATED FORMULA [UM-BBD:]
synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHDLAGPONFNQMZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36084
relationship: is_conjugate_base_of CHEBI:16725

[Term]
id: CHEBI:36654
name: 2,3-dihydroxybenzoate
alt_id: CHEBI:11427
alt_id: CHEBI:19319
def: "A dihydroxybenzoate that has formula C7H5O4." []
synonym: "2-pyrocatechuate" RELATED [ChEBI:]
synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxysalicylate" RELATED [ChEBI:]
synonym: "catechol-3-carboxylate" RELATED [ChEBI:]
synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(C([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36084
relationship: is_conjugate_base_of CHEBI:18026

[Term]
id: CHEBI:16162
name: o-orsellinate
alt_id: CHEBI:11441
alt_id: CHEBI:14700
alt_id: CHEBI:25724
def: "A dihydroxybenzoate that has formula C8H7O4." []
synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)cc(O)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMKYESDOVDKZKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32807
is_a: CHEBI:36084

[Term]
id: CHEBI:58044
name: 2,5-dihydroxybenzoate
def: "The conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3." []
synonym: "2,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroquinonecarboxylate" RELATED [ChEBI:]
synonym: "2,5-dihydroxybenzoate anion" RELATED [ChEBI:]
synonym: "gentisate" RELATED [ChEBI:]
synonym: "5-hydroxysalicylate" RELATED [ChEBI:]
synonym: "C7H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17189
is_a: CHEBI:36084

[Term]
id: CHEBI:58373
name: 3-hexaprenyl-4,5-dihydroxybenzoate
def: "A dihydroxybenzoate where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position; major species at pH 7.3." []
synonym: "3-all-trans-hexaprenyl-4,5-dihydroxybenzoate" RELATED [UniProt:]
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hexaprenyl-4,5-dihydroxybenzoate anion" RELATED [ChEBI:]
synonym: "3-hexaprenyl-4,5-dihydroxybenzoate(1-)" RELATED [ChEBI:]
synonym: "C37H53O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18081
is_a: CHEBI:36084

[Term]
id: CHEBI:36241
name: 3,4-dihydroxybenzoate
alt_id: CHEBI:19878
alt_id: CHEBI:11694
alt_id: CHEBI:14955
def: "A dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions." []
synonym: "3,4-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydroxybenzoate" RELATED [ChEBI:]
synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36062
is_a: CHEBI:36084

[Term]
id: CHEBI:62789
name: 3-nonaprenyl-4,5-dihydroxybenzoate
def: "A dihydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-nonaprenyl-4,5-dihydroxybenzoic acid. The major species at pH 7.3." []
synonym: "3,4-dihydroxy-5-nonaprenylbenzoate" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-3,4-dihydroxy-5-nonaprenylbenzoate" RELATED [ChEBI:]
synonym: "all-trans-3-nonaprenyl-4,5-dihydroxybenzoate" RELATED [ChEBI:]
synonym: "C52H77O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMSCZYMOUYOENK-OPSRSWOASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36084
is_a: CHEBI:33566
relationship: is_conjugate_base_of CHEBI:62788

[Term]
id: CHEBI:62793
name: 3-decaprenyl-4,5-dihydroxybenzoate
def: "A dihydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-decaprenyl-4,5-dihydroxybenzoic acid. The major species at pH 7.3." []
synonym: "3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoate" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34EE)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxy-5-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "all-trans-3,4-dihydroxy-5-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "all-trans-3-decaprenyl-4,5-dihydroxybenzoate" RELATED [ChEBI:]
synonym: "C57H85O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGWUGDIATLOPBN-BHZQGFRMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36084
is_a: CHEBI:33566
relationship: is_conjugate_base_of CHEBI:50775

[Term]
id: CHEBI:36085
name: trihydroxybenzoate
synonym: "trihydroxybenzoates" RELATED [ChEBI:]
is_a: CHEBI:24675

[Term]
id: CHEBI:16918
name: gallate
alt_id: CHEBI:11686
alt_id: CHEBI:24178
alt_id: CHEBI:14291
def: "A trihydroxybenzoate that has formula C7H5O5." []
synonym: "3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30778
is_a: CHEBI:36085

[Term]
id: CHEBI:19950
name: 3-O-methylgallate
def: "A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid." []
synonym: "4,5-Dihydroxy-m-anisate" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28647
is_a: CHEBI:22718

[Term]
id: CHEBI:17866
name: digallate
alt_id: CHEBI:23722
alt_id: CHEBI:14142
def: "A trihydroxybenzoate that has formula C14H9O9." []
synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9O9" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36085
relationship: is_conjugate_base_of CHEBI:30814

[Term]
id: CHEBI:59131
name: 5-chlorosalicylate
def: "Conjugate base of 5-chlorosalicylic acid." []
synonym: "C7H4ClO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Cl)cc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23133
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:420128

[Term]
id: CHEBI:36558
name: 3-hydroxy-4-methylanthranilate
alt_id: CHEBI:11816
alt_id: CHEBI:20046
def: "The conjugate base of 3-hydroxy-4-methylanthranilic acid." []
synonym: "2-amino-3-hydroxy-4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8NO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C([O-])=O)c(N)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYZONAXDAWHDMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16116
is_a: CHEBI:24675
is_a: CHEBI:22494

[Term]
id: CHEBI:57833
name: N-benzoyl-4-hydroxyanthranilate
def: "Conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3." []
synonym: "2-benzamido-4-hydroxybenzoate" RELATED [ChEBI:]
synonym: "2-(benzoylamino)-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-benzoyl-4-hydroxyanthranilate anion" RELATED [ChEBI:]
synonym: "N-benzoyl-4-hydroxyanthranilate(1-)" RELATED [ChEBI:]
synonym: "C14H10NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOUTQJDMGSCPN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16606
is_a: CHEBI:24675

[Term]
id: CHEBI:57916
name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoate
def: "The conjugate base of 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid; major species at pH 7.3." []
synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate anion" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate(1-)" RELATED [ChEBI:]
synonym: "3-all-trans-hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [UniProt:]
synonym: "C38H55O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16835
is_a: CHEBI:25236
is_a: CHEBI:24675

[Term]
id: CHEBI:60878
name: 3-geranyl-4-hydroxybenzoate(1-)
def: "A hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3." []
synonym: "3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-geranyl-4-hydroxybenzoate" RELATED [UniProt:]
synonym: "3-geranyl-4-hydroxybenzoate" RELATED [ChEBI:]
synonym: "3-geranyl-4-hydroxybenzoate anion" RELATED [ChEBI:]
synonym: "C17H21O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKIMBCGCVPYUTJ-NTUHNPAUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:61122

[Term]
id: CHEBI:36559
name: 3-hydroxyanthranilate
alt_id: CHEBI:11826
alt_id: CHEBI:20061
alt_id: CHEBI:11800
def: "A hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid." []
synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(O)cccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15793
is_a: CHEBI:24675
is_a: CHEBI:22494

[Term]
id: CHEBI:62791
name: 3-nonaprenyl-4-hydroxy-5-methoxybenzoate
def: "A hydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid. The major species at pH 7.3" []
synonym: "4-hydroxy-3-methoxy-5-nonaprenylbenzoate" RELATED [ChEBI:]
synonym: "3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate" RELATED [MetaCyc:]
synonym: "4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoate" RELATED [ChEBI:]
synonym: "all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [ChEBI:]
synonym: "3-methoxy-4-hydroxy-5-nonaprenylbenzoate" RELATED [MetaCyc:]
synonym: "C53H79O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDPPBYXDOXRDHA-JSGWLJPKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:62790

[Term]
id: CHEBI:62796
name: 3-decaprenyl-4-hydroxy-5-methoxybenzoate
def: "A hydroxybenzoate resulting from the removal of a proton from the carboxy group of 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid. The major species at pH 7.3" []
synonym: "all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxy-5-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "3-methoxy-4-hydroxy-5-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate" RELATED [ChEBI:]
synonym: "C58H87O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCQCNOIKXGNDLX-RDSVHMIISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:50776

[Term]
id: CHEBI:15992
name: 1-hydroxy-2-naphthoate
alt_id: CHEBI:11261
alt_id: CHEBI:19049
def: "A hydroxy monocarboxylic acid anion that has formula C11H7O3." []
synonym: "1-hydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-naphthoate(1-)" RELATED [ChEBI:]
synonym: "C11H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJJCQDRGABAVBB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:36108

[Term]
id: CHEBI:36208
name: shikimate
alt_id: CHEBI:26663
alt_id: CHEBI:15083
def: "A cyclohexenecarboxylate that has formula C7H9O5." []
synonym: "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36126
relationship: is_conjugate_base_of CHEBI:16119
is_a: CHEBI:36059

[Term]
id: CHEBI:145989
name: 3-phosphonatoshikimate(3-)
def: "Trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3." []
synonym: "3-phosphonatoshikimate trianion" RELATED [ChEBI:]
synonym: "3-phosphoshikimate" RELATED [UniProt:]
synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYOJSKGCWNAKGW-PBXRRBTRSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17052

[Term]
id: CHEBI:16630
name: 3-dehydroshikimate
alt_id: CHEBI:11782
alt_id: CHEBI:12123
alt_id: CHEBI:20566
alt_id: CHEBI:19998
def: "A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group." []
synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLWWJZMPHJJOPH-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30918
relationship: is_conjugate_base_of CHEBI:42005

[Term]
id: CHEBI:15980
name: (R)-pantoate
alt_id: CHEBI:18696
alt_id: CHEBI:18695
alt_id: CHEBI:11006
alt_id: CHEBI:44662
alt_id: CHEBI:350
def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." []
synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PANTOATE" RELATED [PDBeChem:]
synonym: "(R)-Pantoate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18697

[Term]
id: CHEBI:53326
name: 3,4-dihydroxymandelate
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid." []
synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetate" RELATED [IUPAC:]
synonym: "C8H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:27637

[Term]
id: CHEBI:58896
name: 2-hydroxy carboxylate
def: "The conjugate base of a 2-hydroxy carboxylic acid." []
synonym: "C2H2O3R" RELATED FORMULA [ChEBI:]
synonym: "OC([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52618
is_a: CHEBI:36059

[Term]
id: CHEBI:58123
name: (2S)-2-hydroxy monocarboxylic acid anion
alt_id: CHEBI:61394
def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (S)-stereochemistry; major species at pH 7.3." []
synonym: "(2S)-2-hydroxy monocarboxylates" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy monocarboxylate" RELATED [ChEBI:]
synonym: "(S)-2-hydroxyacid anions" RELATED [ChEBI:]
synonym: "(2S)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:]
synonym: "(2S)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "(S)-2-hydroxyacid anion" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "C2H2O3R" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17375
is_a: CHEBI:36059

[Term]
id: CHEBI:58420
name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
def: "Conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid." []
synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUZNWVREDOAOGD-DTWKUNHWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18242
is_a: CHEBI:36059

[Term]
id: CHEBI:58476
name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate
def: "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid." []
synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18409

[Term]
id: CHEBI:58490
name: (+)-8'-hydroxyabscisate
def: "Conjugate base of (+)-8'-hydroxyabscisic acid." []
synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H19O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVFORCKFTWHFAR-ZSIFGTMLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20805
is_a: CHEBI:36059

[Term]
id: CHEBI:57296
name: (-)-ureidoglycolate
def: "Conjugate base of (-)-ureidoglycolic acid." []
synonym: "(2S)-(carbamoylamino)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15412
is_a: CHEBI:36059

[Term]
id: CHEBI:58683
name: 3-sulfonatolactate(2-)
def: "An organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid." []
synonym: "2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O6S" RELATED FORMULA [ChEBI:]
synonym: "OC(CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38023
is_a: CHEBI:36059
is_a: CHEBI:33554

[Term]
id: CHEBI:61289
name: (S)-3-sulfonatolactate(2-)
def: "An optically active form of (S)-3-sulfonatolactate having (S)-configuration." []
synonym: "(S)-3-sulfonatolactate dianion" RELATED [ChEBI:]
synonym: "(2S)-3-sulfolactate" RELATED [ChEBI:]
synonym: "(S)-3-Sulfolactate" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-sulfonatolactate" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxy-3-sulfonatopropanoate" RELATED [ChEBI:]
synonym: "(S)-3-sulfolactate" RELATED [UniProt:]
synonym: "C3H4O6S" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16712
is_a: CHEBI:58683

[Term]
id: CHEBI:58760
name: demethylsulochrin(1-)
def: "Carboxylate anion of demethylsulochrin." []
synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H13O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMNMFMYKFRXRFH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48948
is_a: CHEBI:36059

[Term]
id: CHEBI:58764
name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate
def: "Conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid." []
synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C([C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48968
is_a: CHEBI:36059

[Term]
id: CHEBI:58766
name: 4-O-phosphonato-D-erythronate(3-)
def: "Trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphononatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphonato-D-erythronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-PWNYCUMCSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49003
is_a: CHEBI:36059
is_a: CHEBI:58945

[Term]
id: CHEBI:58768
name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
def: "Conjugate base of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." []
synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-POYBYMJQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49008
is_a: CHEBI:36059

[Term]
id: CHEBI:57413
name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
def: "Conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid." []
synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTPROPUVXIZJPL-HCWXCVPCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15566
is_a: CHEBI:36059

[Term]
id: CHEBI:406059
name: cerivastatin(1-)
def: "The anion obtained by removal of a proton from the carboxylic acid group of cerivastatin." []
synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerivastatin anion" RELATED [ChEBI:]
synonym: "C26H33FNO5" RELATED FORMULA [ChEBI:]
synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:3558

[Term]
id: CHEBI:58796
name: (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate
def: "Trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "(9S,10S)-10-hydroxy-9-(phosphonatooxy)stearate" RELATED [ChEBI:]
synonym: "C18H34O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49253
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:57448
name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
def: "Conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." []
synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPLPEZUSILBTGP-LTNYKQEOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15630
is_a: CHEBI:36059

[Term]
id: CHEBI:57449
name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate
def: "Conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." []
synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15631
is_a: CHEBI:36059

[Term]
id: CHEBI:57460
name: 20-hydroxy-leukotriene B4(1-)
def: "Conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function." []
synonym: "20-hydroxy-leukotriene B4 anion" RELATED [ChEBI:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O5" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15646
is_a: CHEBI:36059

[Term]
id: CHEBI:57468
name: 7(S),8(S)-DiHODE(1-)
def: "Conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function." []
synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7(S),8(S)-DiHODE anion" RELATED [ChEBI:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMONGVDUESEHOK-MPOZZNMKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15658
is_a: CHEBI:36059

[Term]
id: CHEBI:57548
name: o-orsellinate depsidate(1-)
def: "Conjugate base of o-orsellinate depside." []
synonym: "o-orsellinate depsidate anion" RELATED [ChEBI:]
synonym: "4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H13O7" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEMSJKZDHNSSEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15871
is_a: CHEBI:36059

[Term]
id: CHEBI:57561
name: L-threonate
def: "Conjugate base of L-threonic acid." []
synonym: "(2R,3S)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-STHAYSLISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15908
is_a: CHEBI:36059

[Term]
id: CHEBI:57562
name: (R)-2-hydroxystearate
def: "Conjugate base of (R)-2-hydroxystearic acid." []
synonym: "(2R)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H35O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15913
is_a: CHEBI:36059

[Term]
id: CHEBI:57576
name: 2,3-dihydroxy-2,3-dihydrobenzoate
def: "Conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid." []
synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=C(C1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15941
is_a: CHEBI:36059

[Term]
id: CHEBI:57575
name: trans-5-O-(4-coumaroyl)-D-quinate
def: "The conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid." []
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15937
is_a: CHEBI:36059

[Term]
id: CHEBI:57628
name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
synonym: "Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16068
is_a: CHEBI:36059

[Term]
id: CHEBI:11173
name: 1,4-dihydroxy-2-naphthoate
def: "The anionic form of 1,4-dihydroxy-2-naphthoic acid, arsing from deprotonation of the carboxy group." []
synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18094
is_a: CHEBI:36059

[Term]
id: CHEBI:60078
name: 4-O-feruloyl-D-quinate
def: "The conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3." []
synonym: "(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-feruloyl-D-quinate anion" RELATED [ChEBI:]
synonym: "C17H19O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18013

[Term]
id: CHEBI:60108
name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
def: "The conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." []
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:]
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-IONNQARKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:49071

[Term]
id: CHEBI:61451
name: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
def: "The (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate." []
synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate(1-)" RELATED [ChEBI:]
synonym: "(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)acrylate" RELATED [ChEBI:]
synonym: "(E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:]
synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:]
synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [UniProt:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C(/C=C/C([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-HXOXMVQHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60108
relationship: is_conjugate_base_of CHEBI:61462

[Term]
id: CHEBI:60109
name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
def: "The conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." []
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:]
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-APPZFPTMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:49070

[Term]
id: CHEBI:62057
name: (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
def: "A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate where the acrylic double bond has (E)-configuration." []
synonym: "(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:]
synonym: "cis-3-(3-carboxylatoethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [SUBMITTER:]
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:]
synonym: "(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-HZMPTLLJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60109
relationship: is_conjugate_base_of CHEBI:62195

[Term]
id: CHEBI:57744
name: 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-)
def: "Trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." []
synonym: "2-(alpha-D-mannosyl)-3-phosphonatoglycerate trianion" RELATED [ChEBI:]
synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJDBNSZFZDWPFL-WEDYNZIRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16351
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:57745
name: 4-hydroxy-1-pyrroline-2-carboxylate
def: "The conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3." []
synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CN=C(C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16352
is_a: CHEBI:36059

[Term]
id: CHEBI:57752
name: (S)-3-(imidazol-5-yl)lactate
def: "The conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3." []
synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16373
is_a: CHEBI:36059

[Term]
id: CHEBI:57754
name: trans-5-O-caffeoyl-D-quinate
def: "The conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3." []
synonym: "trans-5-O-caffeoyl-D-quinate anion" RELATED [ChEBI:]
synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" RELATED [IUPAC:]
synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16384
is_a: CHEBI:36059

[Term]
id: CHEBI:57768
name: 4-coumaroylshikimate
def: "The conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3." []
synonym: "4-coumaroylshikimate(1-)" RELATED [ChEBI:]
synonym: "4-coumaroylshikimate anion" RELATED [ChEBI:]
synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVECSFFLZYNEBO-PDXJTRCTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16428
is_a: CHEBI:36059

[Term]
id: CHEBI:57770
name: trans-caffeate
def: "The conjugate base of trans-caffeic acid; major species at pH 7.3." []
synonym: "(2E)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:]
synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-caffeate(1-)" RELATED [ChEBI:]
synonym: "trans-caffeate anion" RELATED [ChEBI:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(\\C=C\\C([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16433
is_a: CHEBI:36059

[Term]
id: CHEBI:57800
name: 3-ADP-glycerate(3-)
def: "Trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." []
synonym: "3-ADP-glycerate trianion" RELATED [ChEBI:]
synonym: "adenosine 5'-[3-(2-carboxylato-2-hydroxyethyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-({[(2-carboxylato-2-hydroxyethoxy)phosphinato]oxy}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APVQTUURIRQYIT-NRJACJQQSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16515
is_a: CHEBI:36059
is_a: CHEBI:58945

[Term]
id: CHEBI:57906
name: trans-4-hydroxycyclohexanecarboxylate
def: "The conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3." []
synonym: "trans-4-hydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-hydroxycyclohexanecarboxylate anion" RELATED [ChEBI:]
synonym: "C7H11O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CC[C@@H](CC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCFRWBBJISAZNK-IZLXSQMJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16817
is_a: CHEBI:36059

[Term]
id: CHEBI:57998
name: 3-phosphonatoglycerate(3-)
def: "Trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." []
synonym: "3-phosphonatoglycerate trianion" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phosphonatoglycerate" RELATED [ChEBI:]
synonym: "C3H4O7P" RELATED FORMULA [ChEBI:]
synonym: "OC(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17050
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:58015
name: 7,8-dihydro-7,8-dihydroxykynurenate
def: "Conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3." []
synonym: "7,8-dihydro-7,8-dihydroxykynurenate anion" RELATED [ChEBI:]
synonym: "7,8-dihydro-7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:]
synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8NO5" RELATED FORMULA [ChEBI:]
synonym: "OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLAWHKBFIBTIBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17109
is_a: CHEBI:38773
is_a: CHEBI:36059

[Term]
id: CHEBI:744019
name: (S)-2-hydroxy-3-methylbutyrate
alt_id: CHEBI:606519
def: "The S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH." []
synonym: "2-Hydroxyisovalerate" RELATED [ChEBI:]
synonym: "2-Oxyisovalerate" RELATED [ChEBI:]
synonym: "(S)-2-hydroxy-3-methylbutanoate" RELATED [ChEMBL:]
synonym: "C5H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:60631

[Term]
id: CHEBI:60630
name: 2-hydroxypentanoate
def: "The pentanoate anion substituted at the alpha-carbon by a hydroxy group.  The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH." []
synonym: "alpha hydroxy valerate" RELATED [ChEBI:]
synonym: "2-hydroxyvalerate" RELATED [ChEBI:]
synonym: "alpha-hydroxy-n-valerate" RELATED [ChEBI:]
synonym: "alpha-hydroxyvalerate" RELATED [ChEBI:]
synonym: "C5H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRHWHSJDIILJAT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:60647

[Term]
id: CHEBI:58129
name: cis-caffeate
def: "The conjugate base of cis-caffeic acid; major species at pH 7.3." []
synonym: "cis-caffeate anion" RELATED [ChEBI:]
synonym: "cis-caffeate(1-)" RELATED [ChEBI:]
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [IUPAC:]
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(\\C=C/C([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17395
is_a: CHEBI:36059

[Term]
id: CHEBI:58146
name: (R)-5-phosphonatomevalonate(3-)
def: "Trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3." []
synonym: "(R)-5-phosphonatomevalonate" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5-phosphonatomevalonate trianion" RELATED [ChEBI:]
synonym: "C6H10O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17436
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:58149
name: 3-hydroxyphenylacetate
def: "The conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3." []
synonym: "(3-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyphenylacetate(1-)" RELATED [ChEBI:]
synonym: "3-hydroxyphenylacetate anion" RELATED [ChEBI:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(CC([O-])=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17445
is_a: CHEBI:36059

[Term]
id: CHEBI:58152
name: cis-4-coumarate
def: "The conjugate base of cis-4-coumaric acid; major species at pH 7.3." []
synonym: "(2Z)-3-(4-hydroxyphenyl)acrylate" RELATED [IUPAC:]
synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-p-hydroxycinnamate" RELATED [ChEBI:]
synonym: "cis-4-coumarate(1-)" RELATED [ChEBI:]
synonym: "cis-4-coumarate anion" RELATED [ChEBI:]
synonym: "(Z)-4-hydroxycinnamate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17450
is_a: CHEBI:36059

[Term]
id: CHEBI:58156
name: N-adenylylanthranilate
def: "Dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3." []
synonym: "5'-O-{[(2-carboxylatophenyl)amino]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-adenylylanthranilate(2-)" RELATED [ChEBI:]
synonym: "N-adenylylanthranilate dianion" RELATED [ChEBI:]
synonym: "C17H17N6O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRPRDYILQKJWNN-XNIJJKJLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17469
is_a: CHEBI:36059
is_a: CHEBI:60345

[Term]
id: CHEBI:58171
name: 7,8-dihydroxykynurenate
def: "The conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3." []
synonym: "7,8-dihydroxykynurenate anion" RELATED [ChEBI:]
synonym: "4,7,8-trihydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:]
synonym: "C10H6NO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(O)cc(nc2c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYPRWJJYCBNAQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17508
is_a: CHEBI:36059

[Term]
id: CHEBI:58181
name: trans-beta-D-glucosyl-2-hydroxycinnamate
def: "The conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3." []
synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate(1-)" RELATED [ChEBI:]
synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate anion" RELATED [ChEBI:]
synonym: "C15H17O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVRIYIMNJGULCZ-ZMKUSUEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17531

[Term]
id: CHEBI:58218
name: 9-riburonosylhypoxanthine(1-)
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3." []
synonym: "9-riburonosylhypoxanthine anion" RELATED [ChEBI:]
synonym: "9-(beta-D-ribofuranosyluronosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YALKLGGFZOUJBN-SOVPELCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17643
is_a: CHEBI:36059

[Term]
id: CHEBI:58222
name: 4-hydroxy-2-oxopentanoate
def: "A 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3." []
synonym: "4-hydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFKQINMYQUXOCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17655
is_a: CHEBI:35910
is_a: CHEBI:36059

[Term]
id: CHEBI:58272
name: 3-phosphonato-D-glycerate(3-)
def: "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3." []
synonym: "3-phosphonato-D-glycerate trianion" RELATED [ChEBI:]
synonym: "3-phospho-D-glycerate" RELATED [UniProt:]
synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "C3H4O7P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17794
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:58279
name: 3-(3,4-dihydroxyphenyl)lactate
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3." []
synonym: "3-(3,4-dihydroxyphenyl)lactate anion" RELATED [ChEBI:]
synonym: "3-(3,4-dihydroxyphenyl)lactate(1-)" RELATED [ChEBI:]
synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O5" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17807
is_a: CHEBI:36059

[Term]
id: CHEBI:58289
name: 2-phosphonato-D-glycerate(3-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3." []
synonym: "2-phosphonato-D-glycerate trianion" RELATED [ChEBI:]
synonym: "(2R)-3-hydroxy-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "2-phospho-D-glycerate" RELATED [UniProt:]
synonym: "C3H4O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17835
is_a: CHEBI:58945
is_a: CHEBI:36059

[Term]
id: CHEBI:58306
name: rifamycin B(2-)
def: "A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3." []
synonym: "rifamycin B dianion" RELATED [ChEBI:]
synonym: "{[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-5-oxido-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl]oxy}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H47NO14" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQTCRTQCPJICLD-KTQDUKAHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17876

[Term]
id: CHEBI:58314
name: (2R)-2-hydroxy monocarboxylic acid anion
def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (R)-stereochemistry; major species at pH 7.3." []
synonym: "(R)-2-hydroxyacid anion" RELATED [ChEBI:]
synonym: "(2R)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "(R)-2-hydroxyacid anions" RELATED [ChEBI:]
synonym: "(2R)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:]
synonym: "O[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17893
is_a: CHEBI:36059

[Term]
id: CHEBI:61294
name: (R)-4-phosphonatopantoate(3-)
def: "Trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" []
synonym: "(R)-4-phosphonatopantoate" RELATED [UniProt:]
synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVZWVVFMSSSVKX-BYPYZUCNSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61291

[Term]
id: CHEBI:32364
name: 3-dehydroquinate
alt_id: CHEBI:11781
alt_id: CHEBI:12122
def: "A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid." []
synonym: "5-Dehydroquinate" RELATED [KEGG COMPOUND:]
synonym: "(-)-3-dehydroquinate" RELATED [UniProt:]
synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dehydroquinate" EXACT [KEGG COMPOUND:]
synonym: "C7H9O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17947
is_a: CHEBI:36059

[Term]
id: CHEBI:62223
name: 2-(beta-D-glucosyloxy)-cis-cinnamate
alt_id: CHEBI:10487
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3." []
synonym: "beta-D-Glucosyl-2-coumarinate" RELATED [KEGG COMPOUND:]
synonym: "cis-beta-D-glucosyl-2-hydroxycinnamate" RELATED [UniProt:]
synonym: "cis-coumarinate-beta-D-glucosyl" RELATED [SUBMITTER:]
synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [IUPAC:]
synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:]
synonym: "C15H17O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVRIYIMNJGULCZ-QLFWQTQQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:62251

[Term]
id: CHEBI:62239
name: 3-hydroxydecanoyl-3-hydroxydecanoate
def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3." []
synonym: "3-hydroxydecanoyl-3-hydroxydecanoate(1-)" RELATED [ChEBI:]
synonym: "3-[(3-hydroxydecanoyl)oxy]decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxydecanoyl-3-hydroxydecanoate" EXACT [UniProt:]
synonym: "C20H37O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPAFAWFRTWCSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:62406

[Term]
id: CHEBI:62510
name: 2-O-(alpha-D-glucopyranosyl)-D-glycerate
def: "A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid." []
synonym: "2-O-(alpha-D-glucopyranosyl)-D-glycerate" EXACT [UniProt:]
synonym: "(R)-2-O-alpha-D-glucopyranosyl glycerate" RELATED [ChEBI:]
synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-alpha-D-glucopyranosyl-(1->2)-D-glycerate" RELATED [ChEBI:]
synonym: "C9H15O9" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDXCFDOPXBPUJC-CECBSOHTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36059
is_a: CHEBI:22390
relationship: is_conjugate_base_of CHEBI:62509

[Term]
id: CHEBI:22718
name: benzoates
is_a: CHEBI:35757

[Term]
id: CHEBI:23133
name: chlorobenzoate
synonym: "chlorobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:28995
name: 2,4-dichlorobenzoate
alt_id: CHEBI:19348
def: "A chlorobenzoate that has formula C7H3Cl2O2." []
synonym: "2,4-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATCRIUVQKHMXSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22712
relationship: is_conjugate_base_of CHEBI:30748
is_a: CHEBI:23133

[Term]
id: CHEBI:19984
name: 3-chlorobenzoate
def: "A chlorobenzoate that has formula C7H4ClO2." []
synonym: "mCl-benzoate anion" RELATED [NIST Chemistry WebBook:]
synonym: "m-chlorobenzoate" RELATED [ChEBI:]
synonym: "3-chlorobenzoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49410
is_a: CHEBI:23133

[Term]
id: CHEBI:17861
name: 4-chlorobenzoate
alt_id: CHEBI:20333
alt_id: CHEBI:11973
def: "A chlorobenzoate that has formula C7H4ClO2." []
synonym: "p-chlorobenzoate" RELATED [ChEBI:]
synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pCl-benzoate anion" RELATED [NIST Chemistry WebBook:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30747
is_a: CHEBI:23133

[Term]
id: CHEBI:48624
name: 2,6-dichlorobenzoate
def: "A chlorobenzoate that has formula C7H3Cl2O2." []
synonym: "2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23133
relationship: is_conjugate_base_of CHEBI:48623

[Term]
id: CHEBI:28303
name: 2-chlorobenzoate
alt_id: CHEBI:11540
alt_id: CHEBI:19505
def: "A chlorobenzoate that has formula C7H4ClO2." []
synonym: "o-chlorobenzoate" RELATED [ChEBI:]
synonym: "oCl-benzoate anion" RELATED [NIST Chemistry WebBook:]
synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23133
relationship: is_conjugate_base_of CHEBI:30793

[Term]
id: CHEBI:24070
name: fluorobenzoate
synonym: "fluorobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:27839
name: 2-fluorobenzoate
alt_id: CHEBI:19576
alt_id: CHEBI:1096
def: "A fluorobenzoate that has formula C7H4FO2." []
synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H4FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSTREUWFTAOOKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19577
is_a: CHEBI:24070

[Term]
id: CHEBI:28665
name: 3-fluorobenzoate
alt_id: CHEBI:20020
alt_id: CHEBI:1504
def: "A fluorobenzoate that has formula C7H4FO2." []
synonym: "m-fluorobenzoate" RELATED [ChEBI:]
synonym: "3-fluorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Fluorobenzoate" EXACT [UM-BBD:]
synonym: "3-Fluorobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20021
is_a: CHEBI:24070

[Term]
id: CHEBI:27893
name: 4-fluorobenzoate
alt_id: CHEBI:1828
alt_id: CHEBI:20363
def: "A fluorobenzoate that has formula C7H4FO2." []
synonym: "p-fluorobenzoate" RELATED [UM-BBD:]
synonym: "4-Fluorobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBYDXOIZLAWGSL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20364
is_a: CHEBI:24070

[Term]
id: CHEBI:22494
name: aminobenzoate
synonym: "aminobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:17836
name: 4-aminobenzoate
alt_id: CHEBI:20314
alt_id: CHEBI:11959
def: "An aminobenzoate that has formula C7H6NO2." []
synonym: "p-aminobenzoate" RELATED [ChemIDplus:]
synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30753
is_a: CHEBI:22494

[Term]
id: CHEBI:25618
name: o-hydroxyaminobenzoate
is_a: CHEBI:22494

[Term]
id: CHEBI:16567
name: anthranilate
alt_id: CHEBI:13841
alt_id: CHEBI:22575
def: "An aminobenzoate that has formula C7H6NO2." []
synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30754
is_a: CHEBI:22494

[Term]
id: CHEBI:36557
name: N-methylanthranilate
alt_id: CHEBI:21762
alt_id: CHEBI:12606
alt_id: CHEBI:19420
def: "An amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid." []
synonym: "N-methyl-o-aminobenzoic acid" RELATED [ChEBI:]
synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37022
is_a: CHEBI:22494
relationship: is_conjugate_base_of CHEBI:16394

[Term]
id: CHEBI:20109
name: 3-methoxyanthranilate
def: "An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid." []
synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "COc1cccc(C([O-])=O)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27440
is_a: CHEBI:22494

[Term]
id: CHEBI:36564
name: N-benzoyl-4-methoxyanthranilate
alt_id: CHEBI:12590
alt_id: CHEBI:21677
def: "A methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate." []
synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(benzoylamino)-4-methoxybenzoate" RELATED [ChEBI:]
synonym: "C15H12NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZSBJWOTLHVBNU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28609
is_a: CHEBI:25236
is_a: CHEBI:61666

[Term]
id: CHEBI:16803
name: N-acetylanthranilate
alt_id: CHEBI:12465
alt_id: CHEBI:21602
alt_id: CHEBI:7194
def: "An amidobenzoate consisting of anthranilate carrying an N-acetyl group." []
synonym: "2-(acetylamino)benzoate" RELATED [ChEBI:]
synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C9H8NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSACCXVHEVWNMX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36555
is_a: CHEBI:61666

[Term]
id: CHEBI:18410
name: N-formylanthranilate
alt_id: CHEBI:12508
alt_id: CHEBI:21716
def: "An amidobenzoate consisting of anthranilate carrying an N-formyl group." []
synonym: "2-(formylamino)benzoate" RELATED [ChEBI:]
synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formylanthranilate anion" RELATED [ChEBI:]
synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "Formylanthranilate" RELATED [KEGG COMPOUND:]
synonym: "C8H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36575
is_a: CHEBI:61666

[Term]
id: CHEBI:17331
name: N-benzoylanthranilate
alt_id: CHEBI:7252
alt_id: CHEBI:12491
alt_id: CHEBI:21682
def: "A benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group." []
synonym: "2-(benzoylamino)benzoate" RELATED [IUPAC:]
synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C14H10NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50037
is_a: CHEBI:22718
is_a: CHEBI:61666

[Term]
id: CHEBI:18277
name: N-(5-phosphonato-beta-D-ribosyl)anthranilate
alt_id: CHEBI:21472
alt_id: CHEBI:12432
alt_id: CHEBI:21488
alt_id: CHEBI:12431
def: "An organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid." []
synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:]
synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:]
synonym: "N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:]
synonym: "N-(5-Phospho-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:]
synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMFMJXPRNJUYMB-GWOFURMSSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7091
is_a: CHEBI:58945

[Term]
id: CHEBI:61267
name: 5-nitroanthranilate
def: "An anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid." []
synonym: "5-nitroanthranilate" EXACT [UniProt:]
synonym: "2-amino-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUCHWTKMOWXHLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16567
relationship: is_conjugate_base_of CHEBI:61280

[Term]
id: CHEBI:30761
name: 3-aminobenzoate
def: "An aminobenzoate that has formula C7H6NO2." []
synonym: "3-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "3-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22494
relationship: is_conjugate_base_of CHEBI:42682

[Term]
id: CHEBI:16150
name: benzoate
alt_id: CHEBI:13879
alt_id: CHEBI:22717
def: "The conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." []
synonym: "benzoate anion" RELATED [NIST Chemistry WebBook:]
synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C7H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30746
is_a: CHEBI:22718

[Term]
id: CHEBI:20476
name: 4-sulfonatobenzoate(2-)
def: "A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position." []
synonym: "(-)O3S-C6H4-COO(-)" RELATED [ChEBI:]
synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-sulphonatobenzoate" RELATED [ChEBI:]
synonym: "C7H4O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30789
is_a: CHEBI:36086

[Term]
id: CHEBI:11935
name: 4-(beta-D-glucosyloxy)benzoate
def: "A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid." []
synonym: "4-(beta-D-glucopyranosyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(beta-D-Glucosyloxy)benzoate" EXACT [KEGG COMPOUND:]
synonym: "C13H15O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16741
is_a: CHEBI:16150

[Term]
id: CHEBI:20435
name: p-mercuribenzoate
def: "A mercuribenzoate that has formula C7H4HgO2." []
synonym: "4-mercuribenzoate" RELATED [ChEBI:]
synonym: "p-Mercuribenzoate" EXACT [KEGG COMPOUND:]
synonym: "(4-carboxylatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4HgO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25193
relationship: is_conjugate_base_of CHEBI:28886

[Term]
id: CHEBI:16639
name: 4-methoxybenzoate
alt_id: CHEBI:20437
alt_id: CHEBI:12019
def: "A methoxybenzoate that has formula C8H7O3." []
synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methoxybenzoate" RELATED [ChEBI:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:40813
is_a: CHEBI:25236

[Term]
id: CHEBI:25619
name: 2-nitrobenzoate
def: "A nitrobenzoate that has formula C7H4NO4." []
synonym: "2-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Nitrobenzoate" RELATED [UM-BBD:]
synonym: "C7H4NO4" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLAMLWHELXOEJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25552
relationship: is_conjugate_base_of CHEBI:25620

[Term]
id: CHEBI:36648
name: 3-ethoxybenzoate
def: "An ethoxybenzoate that has formula C9H9O3." []
synonym: "3-ethoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethoxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23983
relationship: is_conjugate_base_of CHEBI:27990

[Term]
id: CHEBI:38228
name: macrophomate
def: "A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively." []
synonym: "macrophomate anion" RELATED [ChEBI:]
synonym: "4-acetyl-3-methoxy-5-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-acetyl-3-methoxy-5-methylbenzoate ion" RELATED [ChEBI:]
synonym: "C11H11O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C)c1C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWSISRLRTQOQNE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38227
is_a: CHEBI:25236

[Term]
id: CHEBI:31419
name: cloperastine fendizoate
is_a: CHEBI:48737

[Term]
id: CHEBI:23983
name: ethoxybenzoate
synonym: "ethoxybenzoates" RELATED [ChEBI:]
synonym: "ethoxybenzoate" EXACT [ChemIDplus:]
is_a: CHEBI:22718

[Term]
id: CHEBI:27021
name: toluate
synonym: "toluates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:28872
name: o-toluate
alt_id: CHEBI:19781
def: "A toluate that has formula C8H7O2." []
synonym: "2-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Toluate" EXACT [KEGG COMPOUND:]
synonym: "o-Methylbenzoate" RELATED [UM-BBD:]
synonym: "o-Methylbenzoate" RELATED [KEGG COMPOUND:]
synonym: "2-toluate" RELATED [ChEBI:]
synonym: "C8H7O2" RELATED FORMULA [UM-BBD:]
synonym: "Cc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27021
relationship: is_conjugate_base_of CHEBI:36632

[Term]
id: CHEBI:28795
name: m-toluate
alt_id: CHEBI:20205
alt_id: CHEBI:20204
def: "A toluate that has formula C8H7O2." []
synonym: "m-Methylbenzoate" RELATED [KEGG COMPOUND:]
synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Methylbenzoate" RELATED [UM-BBD:]
synonym: "3-toluate" RELATED [ChEBI:]
synonym: "beta-bethylbenzoate" RELATED [ChEBI:]
synonym: "C8H7O2" RELATED FORMULA [UM-BBD:]
synonym: "Cc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10589
is_a: CHEBI:27021

[Term]
id: CHEBI:28856
name: p-toluate
alt_id: CHEBI:20481
def: "A toluate that has formula C8H7O2." []
synonym: "p-Toluate" EXACT [KEGG COMPOUND:]
synonym: "Toluate" RELATED [KEGG COMPOUND:]
synonym: "p-Toluate" EXACT [UM-BBD:]
synonym: "4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O2" RELATED FORMULA [UM-BBD:]
synonym: "Cc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27024
is_a: CHEBI:27021
relationship: is_conjugate_base_of CHEBI:36635

[Term]
id: CHEBI:25193
name: mercuribenzoate
synonym: "mercuribenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:25706

[Term]
id: CHEBI:25236
name: methoxybenzoate
synonym: "methoxybenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:59128
name: O-methylsalicylate
def: "Conjugate base of O-methylsalicylic acid." []
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25236
relationship: is_conjugate_base_of CHEBI:421840

[Term]
id: CHEBI:25552
name: nitrobenzoate
synonym: "nitrobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:36086
name: sulfonatobenzoate
synonym: "sulfonatobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:22713

[Term]
id: CHEBI:32132
name: dexamethasone sodium m-sulfobenzoate
def: "A sulfonatobenzoate that has formula C29H32FO9S.Na." []
synonym: "Dexapos" RELATED [KEGG DRUG:]
synonym: "Dexamethasone sodium-m-sulfobenzoate" RELATED [ChemIDplus:]
synonym: "Santeson" RELATED [KEGG DRUG:]
synonym: "Dexamethazone metasulfobenzoate sodium" RELATED [KEGG DRUG:]
synonym: "sodium 3-[(9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yloxy)carbonyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dexamethasone-21-sulphobenzoate sodium" RELATED [ChemIDplus:]
synonym: "C29H32FO9S.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C29H32FNaO9S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPBJOYICBFNIMN-RDWMNNCQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36086

[Term]
id: CHEBI:23410
name: cumate
synonym: "cumates" RELATED [ChEBI:]
synonym: "cumate" EXACT [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:25822
name: p-cumate
def: "A cumate that has formula C10H11O2." []
synonym: "p-Cumate" EXACT [KEGG COMPOUND:]
synonym: "4-isopropylbenzoate" RELATED [ChEBI:]
synonym: "4-(1-methylethyl)benzoate" RELATED [ChEBI:]
synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23410
relationship: is_conjugate_base_of CHEBI:28122

[Term]
id: CHEBI:38036
name: sulfobenzoate
synonym: "sulfobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:33555

[Term]
id: CHEBI:16309
name: 4-sulfobenzoate(1-)
alt_id: CHEBI:12045
def: "A sulfobenzoate that has formula C7H5O5S." []
synonym: "4-sulphobenzoate" RELATED [ChEBI:]
synonym: "HO3S-C6H4-COO(-)" RELATED [ChEBI:]
synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5O5S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38036
relationship: is_conjugate_base_of CHEBI:30789

[Term]
id: CHEBI:48471
name: sulfamoylbenzoate
synonym: "sulfamoylbenzoates" RELATED [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:22718

[Term]
id: CHEBI:47319
name: ethyl 2-\{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate
is_a: CHEBI:38338
is_a: CHEBI:36683
is_a: CHEBI:48471
is_a: CHEBI:47857

[Term]
id: CHEBI:59123
name: iodobenzoate
def: "A benzoate carrying at least one iodo substituent." []
synonym: "iodobenzoates" RELATED [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:59122
name: 2-iodobenzoate
def: "An iodobenzoate with a single iodo substituent placed at the 2-position." []
synonym: "2-iodobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4IO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59123
relationship: is_conjugate_base_of CHEBI:287979

[Term]
id: CHEBI:59127
name: thiosalicylate(1-)
def: "Conjugate base of thiosalicylic acid." []
synonym: "2-sulfanylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosalicylate" RELATED [ChEBI:]
synonym: "C7H5O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22718
relationship: is_conjugate_base_of CHEBI:59124

[Term]
id: CHEBI:58071
name: mono(2-ethylhexyl) phthalate(1-)
def: "Conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3." []
synonym: "2-{[(2-ethylhexyl)oxy]carbonyl}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mono(2-ethylhexyl) phthalate anion" RELATED [ChEBI:]
synonym: "C16H21O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(CC)COC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17243
is_a: CHEBI:22718

[Term]
id: CHEBI:58203
name: 2-formylbenzoate
def: "A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3." []
synonym: "2-carboxylatobenzaldehyde" RELATED [ChEBI:]
synonym: "2-formylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-formylbenzoate anion" RELATED [ChEBI:]
synonym: "2-formylbenzoate(1-)" RELATED [ChEBI:]
synonym: "C8H5O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17605
is_a: CHEBI:22718

[Term]
id: CHEBI:33215
name: ethylmercurithiosalicylate
def: "An alkylmercury compound that has formula C9H9HgO2S." []
synonym: "[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9HgO2S" RELATED FORMULA [ChEBI:]
synonym: "CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33214
is_a: CHEBI:33255
is_a: CHEBI:22718

[Term]
id: CHEBI:9546
name: thimerosal
def: "An organomercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent." []
synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" RELATED [ChemIDplus:]
synonym: "o-(ethylmercurithio)benzoic acid sodium salt" RELATED [ChemIDplus:]
synonym: "ethylmercurithiosalicylate sodium" RELATED [ChemIDplus:]
synonym: "Merthiolate" RELATED [KEGG COMPOUND:]
synonym: "sodium ethylmercurithiosalicylate" RELATED [ChemIDplus:]
synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" RELATED [ChemIDplus:]
synonym: "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thimerosal" EXACT [KEGG COMPOUND:]
synonym: "sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercurothiolate" RELATED [ChemIDplus:]
synonym: "thiomersalate" RELATED [ChemIDplus:]
synonym: "Thiomersal" RELATED [ChemIDplus:]
synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTKIYNMVFMVABJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33255

[Term]
id: CHEBI:61666
name: amidobenzoate
is_a: CHEBI:22718

[Term]
id: CHEBI:36091
name: cinnamates
is_a: CHEBI:35757

[Term]
id: CHEBI:23248
name: cinnamate
def: "A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid." []
synonym: "3-phenylacrylate" RELATED [ChEBI:]
synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnamic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "3-phenyl-2-propenoate" RELATED [ChEBI:]
synonym: "3-phenyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "C9H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27386
is_a: CHEBI:36091
is_a: CHEBI:26004

[Term]
id: CHEBI:15669
name: trans-cinnamate
alt_id: CHEBI:10955
alt_id: CHEBI:27072
alt_id: CHEBI:12871
alt_id: CHEBI:12879
def: "A cinnamate that has formula C9H7O2." []
synonym: "(2E)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-cinnamate" EXACT [ChEBI:]
synonym: "C9H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23248
relationship: is_conjugate_base_of CHEBI:35697

[Term]
id: CHEBI:35700
name: cis-cinnamate
def: "A cinnamate that has formula C9H7O2." []
synonym: "(2Z)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-3-phenylacrylate" RELATED [ChEBI:]
synonym: "C9H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23248
relationship: is_conjugate_base_of CHEBI:35699

[Term]
id: CHEBI:32373
name: 4-coumarate
alt_id: CHEBI:12007
alt_id: CHEBI:11978
alt_id: CHEBI:20347
def: "A coumarate that has formula C9H7O3." []
synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "p-coumarate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36091
relationship: is_conjugate_base_of CHEBI:36090
is_a: CHEBI:23399

[Term]
id: CHEBI:12876
name: trans-4-coumarate
def: "A 4-coumarate that has formula C9H7O3." []
synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "trans-p-coumarate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32373
relationship: is_conjugate_base_of CHEBI:32374

[Term]
id: CHEBI:47893
name: 4-O-beta-D-glucosyl-4-coumarate
def: "A monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid." []
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:]
synonym: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H17O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-TVKJYDDYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17335
is_a: CHEBI:35757

[Term]
id: CHEBI:47892
name: 4'-O-beta-D-glucosyl-cis-p-coumarate
def: "A 4-O-beta-D-glucosyl-4-coumarate that has formula C15H17O8." []
synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:]
synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H17O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-LSSWKVNRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47893
relationship: is_conjugate_base_of CHEBI:16099

[Term]
id: CHEBI:30023
name: sinapate
alt_id: CHEBI:15085
alt_id: CHEBI:26680
def: "A cinnamate that has formula C11H11O5." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapate" EXACT [KEGG COMPOUND:]
synonym: "3,5-dimethoxy-4-hydroxycinnamate" RELATED [ChEBI:]
synonym: "C11H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36091
relationship: is_conjugate_base_of CHEBI:15714

[Term]
id: CHEBI:23399
name: coumarate
is_a: CHEBI:35757
is_a: CHEBI:36091

[Term]
id: CHEBI:11594
name: 2-coumarate
def: "A coumarate that has formula C9H7O3." []
synonym: "3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23399
relationship: is_conjugate_base_of CHEBI:18176

[Term]
id: CHEBI:12875
name: trans-2-coumarate
def: "A 2-coumarate that has formula C9H7O3." []
synonym: "(2E)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11594
relationship: is_conjugate_base_of CHEBI:18125

[Term]
id: CHEBI:47921
name: cis-2-coumarate
def: "A 2-coumarate that has formula C9H7O3." []
synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "cis-2-hydroxycinnamate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11594
relationship: is_conjugate_base_of CHEBI:28873

[Term]
id: CHEBI:47927
name: 3-coumarate
def: "A coumarate that has formula C9H7O3." []
synonym: "3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23399
relationship: is_conjugate_base_of CHEBI:47925

[Term]
id: CHEBI:47928
name: trans-3-coumarate
def: "A 3-coumarate that has formula C9H7O3." []
synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-trans-cinnamate" RELATED [UniProt:]
synonym: "(2E)-3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47927
relationship: is_conjugate_base_of CHEBI:32357

[Term]
id: CHEBI:58949
name: 3,4,5-trimethoxycinnamate
def: "Conjugate base of 3,4,5-trimethoxycinnamic acid." []
synonym: "3,4,5-trimethoxycinnamic acid anion" RELATED [ChEBI:]
synonym: "3-(3,4,5-trimethoxyphenyl)acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36091
relationship: is_conjugate_base_of CHEBI:566519

[Term]
id: CHEBI:59070
name: 2-cyanocinnamate
def: "Conjugate base of 2-cyanocinnamic acid." []
synonym: "2-cyanocinnamate anion" RELATED [ChEBI:]
synonym: "3-(2-cyanophenyl)acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C#N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQVOPXGNHGTKOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36091
relationship: is_conjugate_base_of CHEBI:59069

[Term]
id: CHEBI:58642
name: 2,3-dihydroxy-trans-cinnamate
def: "Conjugate base of 2,3-dihydroxy-trans-cinnamic acid." []
synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32356
is_a: CHEBI:36091

[Term]
id: CHEBI:27804
name: cyclohexanecarboxylate
alt_id: CHEBI:23476
alt_id: CHEBI:23475
alt_id: CHEBI:36083
def: "A monocarboxylic acid anion that has formula C7H11O2." []
synonym: "cyclohexanecarboxylic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:36096

[Term]
id: CHEBI:23466
name: cyclohexadienecarboxylate
synonym: "cyclohexadienecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:17708
name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate
alt_id: CHEBI:555
alt_id: CHEBI:11182
alt_id: CHEBI:18952
def: "A cyclohexadienecarboxylate that has formula C7H7O4." []
synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=CC1(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36104
is_a: CHEBI:23466

[Term]
id: CHEBI:36465
name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate
alt_id: CHEBI:12792
alt_id: CHEBI:23273
def: "The anion resulting from the removal of a proton from the carboxylic acid group of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid." []
synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylate" RELATED [IUPAC:]
synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylate" RELATED [IUPAC:]
synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17708
relationship: is_conjugate_base_of CHEBI:18340

[Term]
id: CHEBI:60129
name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
def: "The (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." []
synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:]
synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT [UniProt:]
synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C[C@]1(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-CAHLUQPWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36465
relationship: is_conjugate_base_of CHEBI:37888

[Term]
id: CHEBI:60131
name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
def: "The (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." []
synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-VDTYLAMSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36465
relationship: is_conjugate_base_of CHEBI:37889

[Term]
id: CHEBI:25482
name: naphthoate
synonym: "naphthalenecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:36298
name: 1-naphthoate
alt_id: CHEBI:30901
alt_id: CHEBI:19072
def: "A naphthoate that has formula C11H7O2." []
synonym: "1-naphthoate(1-)" RELATED [ChEBI:]
synonym: "naphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNETULKMXZVUST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36466
is_a: CHEBI:25482

[Term]
id: CHEBI:36107
name: 2-naphthoate
alt_id: CHEBI:30902
alt_id: CHEBI:19724
def: "A naphthoate that has formula C11H7O2." []
synonym: "naphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-naphthoate(1-)" RELATED [ChEBI:]
synonym: "C11H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36106
is_a: CHEBI:25482

[Term]
id: CHEBI:36109
name: piperidinecarboxylate
synonym: "piperidinecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:16187
name: 1-piperideine-2-carboxylate
alt_id: CHEBI:12278
alt_id: CHEBI:18885
alt_id: CHEBI:11153
def: "A piperidinecarboxylate that has formula C6H8NO2." []
synonym: "3,4,5,6-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=NCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36109
relationship: is_conjugate_base_of CHEBI:30912

[Term]
id: CHEBI:36110
name: pipecolate
alt_id: CHEBI:30914
alt_id: CHEBI:26141
def: "A piperidinecarboxylate that has formula C6H10NO2." []
synonym: "piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36109
relationship: is_conjugate_base_of CHEBI:17964

[Term]
id: CHEBI:18703
name: D-pipecolate
def: "A pipecolate that has formula C6H10NO2." []
synonym: "(2R)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-pipecolate" RELATED [ChEBI:]
synonym: "C6H10NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36110
relationship: is_conjugate_acid_of CHEBI:41582

[Term]
id: CHEBI:30633
name: L-pipecolate
alt_id: CHEBI:13153
alt_id: CHEBI:18796
def: "A pipecolate that has formula C6H10NO2." []
synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-pipecolate" RELATED [ChEBI:]
synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:]
synonym: "C6H10NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36110
relationship: is_conjugate_acid_of CHEBI:30913

[Term]
id: CHEBI:36125
name: cyclitol carboxylic acid anion
synonym: "cyclitol carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:26490
name: quinate
def: "A cyclitol carboxylate." []
relationship: is_conjugate_base_of CHEBI:26493
is_a: CHEBI:36125

[Term]
id: CHEBI:29751
name: (-)-quinate
alt_id: CHEBI:15000
alt_id: CHEBI:26489
def: "A quinate that has formula C7H11O6." []
synonym: "1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-quinate" EXACT [IUBMB:]
synonym: "Quinate" RELATED [KEGG COMPOUND:]
synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17521
is_a: CHEBI:26490

[Term]
id: CHEBI:57644
name: chlorogenate
alt_id: CHEBI:23144
def: "The conjugate base of chlorogenic acid; major species at pH 7.3." []
synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorogenate anion" RELATED [ChEBI:]
synonym: "C16H17O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:16112

[Term]
id: CHEBI:36126
name: cyclohexenecarboxylate
synonym: "cyclohexenecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:36128
name: cyclopropanecarboxylate
def: "A monocarboxylic acid anion that has formula C4H5O2." []
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:23500

[Term]
id: CHEBI:30526
name: 1-aminocyclopropanecarboxylate
alt_id: CHEBI:11251
alt_id: CHEBI:19026
def: "An alpha-amino-acid anion that has formula C4H6NO2." []
synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO2" RELATED FORMULA [ChEBI:]
synonym: "NC1(CC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18053
relationship: is_conjugate_base_of CHEBI:58360

[Term]
id: CHEBI:18052
name: loganate
alt_id: CHEBI:25067
alt_id: CHEBI:14524
def: "A monocarboxylic acid anion that has formula C16H23O10." []
synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30632

[Term]
id: CHEBI:16146
name: maleamate
alt_id: CHEBI:25116
alt_id: CHEBI:14557
def: "A monocarboxylic acid anion that has formula C4H4NO3." []
synonym: "(2Z)-4-amino-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:29045

[Term]
id: CHEBI:59911
name: N-formylmaleamate
def: "The conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group." []
synonym: "(Z)-4-formamido-4-oxobut-2-enoate" RELATED [ChEBI:]
synonym: "N-formylmaleamate anion" RELATED [ChEBI:]
synonym: "(2Z)-4-formamido-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(=O)NC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSKSAKBZUITULZ-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:59930

[Term]
id: CHEBI:17573
name: glycyrrhetinate
alt_id: CHEBI:14366
alt_id: CHEBI:24415
def: "A monocarboxylic acid anion that has formula C30H45O4." []
synonym: "Glycyrrhetinate" EXACT [KEGG COMPOUND:]
synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H45O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-YKLVYJNSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30853
is_a: CHEBI:35757

[Term]
id: CHEBI:26457
name: 1-pyrrolinecarboxylate
synonym: "1-pyrrolinecarboxylates" RELATED [ChEBI:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23763
is_a: CHEBI:35757

[Term]
id: CHEBI:17425
name: 1-pyrroline-2-carboxylate
alt_id: CHEBI:11295
alt_id: CHEBI:23602
alt_id: CHEBI:12279
alt_id: CHEBI:19093
def: "The anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid." []
synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(1)-pyrroline 2-carboxylate" RELATED [ChEBI:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=NCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26457
relationship: is_conjugate_base_of CHEBI:36761

[Term]
id: CHEBI:15893
name: 1-pyrroline-5-carboxylate
alt_id: CHEBI:19095
alt_id: CHEBI:26458
alt_id: CHEBI:11689
alt_id: CHEBI:11297
alt_id: CHEBI:19873
def: "A 1-pyrrolinecarboxylate that has formula C5H6NO2." []
synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1372
is_a: CHEBI:26457

[Term]
id: CHEBI:17388
name: (S)-1-pyrroline-5-carboxylate
alt_id: CHEBI:18727
alt_id: CHEBI:12409
def: "A 1-pyrroline-5-carboxylate that has formula C5H6NO2." []
synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15893
relationship: is_conjugate_base_of CHEBI:371

[Term]
id: CHEBI:58509
name: 1-pyrroline-3-hydroxy-5-carboxylate
def: "Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid." []
synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CC(N=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27391
is_a: CHEBI:26457

[Term]
id: CHEBI:62612
name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate
def: "The 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3." []
synonym: "(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate" EXACT [UniProt:]
synonym: "L-1-pyrroline-3-hydroxy-5-carboxylate(1-)" RELATED [ChEBI:]
synonym: "L-Delta(1)-pyrroline 3-hydroxy-5-carboxylate" RELATED [MetaCyc:]
synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@H](N=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-DMTCNVIQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26457
relationship: is_conjugate_base_of CHEBI:6151

[Term]
id: CHEBI:35680
name: abietate
def: "An abietane diterpenoid that has formula C20H29O2." []
synonym: "abieta-7,13-dien-18-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28987
is_a: CHEBI:36762
is_a: CHEBI:35757

[Term]
id: CHEBI:36235
name: bile acid anion
synonym: "bile acid anions" RELATED [ChEBI:]
is_a: CHEBI:36078
is_a: CHEBI:35757
is_a: CHEBI:50160

[Term]
id: CHEBI:36234
name: chenodeoxycholate
alt_id: CHEBI:57884
alt_id: CHEBI:23093
alt_id: CHEBI:13960
def: "Conjugate base of chenodeoxycholic acid; major species at pH 7.3." []
synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "chenodeoxycholate(1-)" RELATED [ChEBI:]
synonym: "chenodeoxycholate anion" RELATED [ChEBI:]
synonym: "chenodeoxycholate" EXACT [UniProt:]
synonym: "C24H39O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:16755

[Term]
id: CHEBI:29747
name: cholate
alt_id: CHEBI:20216
alt_id: CHEBI:13978
alt_id: CHEBI:57748
alt_id: CHEBI:23168
alt_id: CHEBI:11895
def: "A bile acid anion that has formula C24H39O5." []
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholate" EXACT [UniProt:]
synonym: "C24H39O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16359
is_a: CHEBI:36235

[Term]
id: CHEBI:29744
name: lithocholate
alt_id: CHEBI:20237
alt_id: CHEBI:11905
alt_id: CHEBI:25066
def: "A bile acid anion that has formula C24H39O3." []
synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:16325

[Term]
id: CHEBI:11893
name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate
def: "A 7-oxo steroid that has formula C24H37O5." []
synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H37O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHCPKKNRWFXMAT-RRWYKFPJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16390
is_a: CHEBI:36235
is_a: CHEBI:47789

[Term]
id: CHEBI:11901
name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate
alt_id: CHEBI:57725
def: "Conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3." []
synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate" EXACT [UniProt:]
synonym: "C24H37O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIHNUBCEFJLAGN-DMMBONCOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16312
is_a: CHEBI:36235

[Term]
id: CHEBI:11867
name: 3-oxo-5beta-cholanate
def: "A bile acid anion that has formula C24H37O3." []
synonym: "3-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H37O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIQFUORWRVZTHT-OPTMKGCMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:17639

[Term]
id: CHEBI:15755
name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
alt_id: CHEBI:59453
alt_id: CHEBI:58663
alt_id: CHEBI:20211
alt_id: CHEBI:11900
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-KRHHAYMPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:36240

[Term]
id: CHEBI:58734
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate
def: "Conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid." []
synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate" RELATED [ChEBI:]
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48043
is_a: CHEBI:36235

[Term]
id: CHEBI:58750
name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate
def: "Conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid." []
synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-RXDNHGQQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48467
is_a: CHEBI:36235

[Term]
id: CHEBI:58875
name: hyodeoxycholate
def: "Conjugate base of hyodeoxycholic acid." []
synonym: "(3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:]
synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-SIBKNCMHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52023
is_a: CHEBI:36235

[Term]
id: CHEBI:58876
name: murideoxycholate
def: "Conjugate base of murideoxycholic acid." []
synonym: "(3alpha,5beta,6beta)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:]
synonym: "murideoxycholate anion" RELATED [ChEBI:]
synonym: "3alpha,6beta-dihydroxycholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52030
is_a: CHEBI:36235

[Term]
id: CHEBI:37322
name: penta-2,4-dienoate
def: "A monocarboxylic acid anion that has formula C5H5O2." []
synonym: "2,4-pentadienoate" RELATED [ChEBI:]
synonym: "penta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:35964

[Term]
id: CHEBI:26452
name: pyrrolecarboxylate
def: "A monocarboxylic acid anion comprising any pyrrole carrying a single carboxylate substiuent." []
synonym: "pyrrolecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:26455

[Term]
id: CHEBI:27660
name: pyrrole-2-carboxylate
alt_id: CHEBI:45388
alt_id: CHEBI:26451
def: "A pyrrolecarboxylate that has formula C5H4NO2." []
synonym: "1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26452
relationship: is_conjugate_base_of CHEBI:36751

[Term]
id: CHEBI:62210
name: 5-hydroxypyrrole-2-carboxylate
def: "A pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid." []
synonym: "5-hydroxy-1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxypyrrole-2-carboxylate(1-)" RELATED [ChEBI:]
synonym: "5-hydroxypyrrole-2-carboxylate" EXACT [UniProt:]
synonym: "5-hydroxypyrrole-2-carboxylate anion" RELATED [ChEBI:]
synonym: "C5H4NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc([nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAJSFWNJRLTBCG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26452
relationship: is_conjugate_base_of CHEBI:62212

[Term]
id: CHEBI:38316
name: pyrimidinecarboxylate anion
synonym: "pyrimidinecarboxylate anions" RELATED [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:39447

[Term]
id: CHEBI:30839
name: orotate
alt_id: CHEBI:25719
alt_id: CHEBI:14698
def: "A pyrimidinecarboxylate anion that has formula C5H3N2O4." []
synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16742
is_a: CHEBI:38316

[Term]
id: CHEBI:30867
name: dihydroorotate
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid." []
synonym: "2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydroorotate" RELATED [ChEBI:]
synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30865
is_a: CHEBI:35757

[Term]
id: CHEBI:30864
name: (S)-dihydroorotate
alt_id: CHEBI:11063
alt_id: CHEBI:18777
def: "A dihydroorotate that has formula C5H5N2O4." []
synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4,5-dihydroorotate" RELATED [ChEBI:]
synonym: "4,5-dihydro-L-orotate" RELATED [ChEBI:]
synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30867
relationship: is_conjugate_base_of CHEBI:17025

[Term]
id: CHEBI:58159
name: uracil-5-carboxylate
def: "The conjugate base of uracil-5-carboxylic acid; major species at pH 7.3." []
synonym: "uracil-5-carboxylate anion" RELATED [ChEBI:]
synonym: "uracil-5-carboxylate(1-)" RELATED [ChEBI:]
synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17477
is_a: CHEBI:38316

[Term]
id: CHEBI:15237
name: thiomorpholine-3-carboxylate
def: "The conjugate base of thiomorpholine-3-carboxylic acid." []
synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiomorpholine 3-carboxylate" RELATED [UniProt:]
synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CSCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36393
relationship: is_conjugate_base_of CHEBI:17195
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:58047

[Term]
id: CHEBI:13862
name: asparagusate
def: "A dithiolane that has formula C4H5O2S2." []
synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38226
relationship: is_conjugate_base_of CHEBI:18091
is_a: CHEBI:35757
is_a: CHEBI:39192

[Term]
id: CHEBI:28983
name: 2-(4-chlorophenyl)-3,3-dichloropropenoic acid
alt_id: CHEBI:19411
alt_id: CHEBI:967
is_a: CHEBI:36683
is_a: CHEBI:35757

[Term]
id: CHEBI:18555
name: (3,5-dichlorophenyl)ureidoformate
def: "An urea that has formula C9H7Cl2N2O3." []
synonym: "[(3,5-dichlorophenyl)carbamoyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(3,5-dichlorophenyl)carbamoyl]glycinate" RELATED [ChEBI:]
synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" RELATED [ChEBI:]
synonym: "(3,5-dichlorophenylurea)acetate" RELATED [UM-BBD:]
synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWCIJFKZPJAVKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:36683
is_a: CHEBI:35757

[Term]
id: CHEBI:38466
name: imidazolyl carboxylic acid anion
synonym: "imidazolyl carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:35757

[Term]
id: CHEBI:27247
name: urocanate
def: "An imidazolyl carboxylic acid anion that has formula C6H5N2O2." []
synonym: "3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27248
is_a: CHEBI:38466

[Term]
id: CHEBI:17771
name: trans-urocanate
alt_id: CHEBI:15298
def: "An urocanate that has formula C6H5N2O2." []
synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(imidazol-4-yl)propenoate" RELATED [IUBMB:]
synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27247
relationship: is_conjugate_base_of CHEBI:30817

[Term]
id: CHEBI:30819
name: cis-urocanate
def: "An urocanate that has formula C6H5N2O2." []
synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27247
relationship: is_conjugate_base_of CHEBI:30818

[Term]
id: CHEBI:58564
name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate
def: "Trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid." []
synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28413
is_a: CHEBI:58945
is_a: CHEBI:38466

[Term]
id: CHEBI:58565
name: 5-hydroxyimidazole-4-acetate
def: "Conjugate base of 5-hydroxyimidazole-4-acetic acid." []
synonym: "(5-hydroxy-1H-imidazol-4-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1[nH]cnc1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHUKSLQXRSAEOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28416
is_a: CHEBI:38466

[Term]
id: CHEBI:38468
name: indol-3-yl carboxylic acid anion
synonym: "indol-3-yl carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:17640
name: 3-(indol-3-yl)pyruvate
alt_id: CHEBI:11738
alt_id: CHEBI:14454
alt_id: CHEBI:11113
alt_id: CHEBI:24816
def: "An indol-3-yl carboxylic acid anion that has formula C11H8NO3." []
synonym: "3-(1H-indol-3-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "indole-3-pyruvate" RELATED [ChEBI:]
synonym: "C11H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38468
relationship: is_conjugate_base_of CHEBI:29750

[Term]
id: CHEBI:30854
name: indole-3-acetate
alt_id: CHEBI:24801
alt_id: CHEBI:14447
alt_id: CHEBI:14452
def: "An indol-3-yl carboxylic acid anion that has formula C10H8NO2." []
synonym: "1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(indol-3-yl)ethanoate" RELATED [ChEBI:]
synonym: "C10H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38468
relationship: is_conjugate_base_of CHEBI:16411

[Term]
id: CHEBI:62622
name: (5-hydroxyindol-3-yl)acetate
def: "The indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3" []
synonym: "5-hydroxy-3-indole acetic acid anion" RELATED [ChEBI:]
synonym: "(5-hydroxyindol-3-yl)acetate(1-)" RELATED [ChEBI:]
synonym: "5-hydroxyindoleacetate(1-)" RELATED [SUBMITTER:]
synonym: "(5-hydroxy-1H-indol-3-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5-hydroxyindol-3-yl)acetate" EXACT [UniProt:]
synonym: "C10H8NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2[nH]cc(CC([O-])=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27823
is_a: CHEBI:38468

[Term]
id: CHEBI:38609
name: indolecarboxylate
synonym: "indolecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:35757

[Term]
id: CHEBI:16875
name: 5,6-dihydroxyindole-2-carboxylate
alt_id: CHEBI:12081
def: "An indolecarboxylate that has formula C9H6NO4." []
synonym: "5,6-dihydroxy-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38609
is_a: CHEBI:23781
relationship: is_conjugate_base_of CHEBI:2003
relationship: is_conjugate_acid_of CHEBI:20515

[Term]
id: CHEBI:20515
name: 5,6-dioxidoindole-2-carboxylate
def: "An indolecarboxylate that has formula C9H4NO4." []
synonym: "5,6-dioxido-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H4NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc2cc([O-])c([O-])cc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23781
is_a: CHEBI:38609
relationship: is_conjugate_base_of CHEBI:16875

[Term]
id: CHEBI:38668
name: purinecarboxylate
synonym: "purinecarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:16806
name: xanthine-8-carboxylate
alt_id: CHEBI:15319
alt_id: CHEBI:27318
def: "A purinecarboxylate that has formula C6H3N4O4." []
synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRZJGNXBSRQZGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38668
relationship: is_conjugate_base_of CHEBI:30881

[Term]
id: CHEBI:38674
name: chromenemonocarboxylate
synonym: "chromenemonocarboxylates" RELATED [ChEBI:]
is_a: CHEBI:23232
is_a: CHEBI:35757

[Term]
id: CHEBI:20699
name: 6-amino-2-hydroxychromene-2-carboxylate
is_a: CHEBI:38674
is_a: CHEBI:39436
is_a: CHEBI:38676

[Term]
id: CHEBI:19624
name: 2-hydroxy-7-methylchromene-2-carboxylate
is_a: CHEBI:38674
is_a: CHEBI:39436

[Term]
id: CHEBI:19623
name: 2-hydroxy-7-hydroxymethylchromene-2-carboxylate
is_a: CHEBI:38674
is_a: CHEBI:39436

[Term]
id: CHEBI:59350
name: 2-hydroxychromene-2-carboxylate
def: "Conjugate base of 2-hydroxy-2H-chromene-2-carboxylic acid." []
synonym: "2-hydroxychromene-2-carboxylate" EXACT [UniProt:]
synonym: "2-hydroxy-2H-chromene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC1(Oc2ccccc2C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGYIZQLNYONEFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38674
relationship: is_conjugate_base_of CHEBI:28992

[Term]
id: CHEBI:38773
name: quinolinemonocarboxylate
synonym: "quinolinemonocarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:26513

[Term]
id: CHEBI:19775
name: quinaldate
alt_id: CHEBI:241750
def: "The conjugate base of quinaldic acid; major species at pH 7.3." []
synonym: "quinaldate anion" RELATED [ChEBI:]
synonym: "quinaldate(1-)" RELATED [ChEBI:]
synonym: "quinoline-2-carboxylate" RELATED [ChEBI:]
synonym: "quinaldate" EXACT [UniProt:]
synonym: "C10H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18386
is_a: CHEBI:38773

[Term]
id: CHEBI:58454
name: kynurenate
alt_id: CHEBI:24991
def: "Conjugate base of kynurenic acid" []
synonym: "4-hydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(nc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18344
is_a: CHEBI:38773

[Term]
id: CHEBI:59066
name: oxolinate
def: "Conjugate base of oxolinic acid." []
synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10NO5" RELATED FORMULA [ChEBI:]
synonym: "CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38773
relationship: is_conjugate_base_of CHEBI:138856

[Term]
id: CHEBI:38796
name: pteroates
is_a: CHEBI:35757
is_a: CHEBI:26375

[Term]
id: CHEBI:26376
name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoate
def: "A pteroate that has formula C14H11N6O3." []
synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27623
is_a: CHEBI:38793
is_a: CHEBI:38796

[Term]
id: CHEBI:38793
name: pteroate
alt_id: CHEBI:37074
synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38796
relationship: is_conjugate_base_of CHEBI:38794

[Term]
id: CHEBI:37078
name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoate
def: "A pteroate that has formula C14H11N6O3." []
synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38793
relationship: is_conjugate_base_of CHEBI:37055

[Term]
id: CHEBI:17839
name: 7,8-dihydropteroate
alt_id: CHEBI:23762
alt_id: CHEBI:14160
def: "A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group." []
synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4581
is_a: CHEBI:38796

[Term]
id: CHEBI:23151
name: chlorophenoxyacetate ion
is_a: CHEBI:35757

[Term]
id: CHEBI:28739
name: (4-chlorophenoxy)acetate
alt_id: CHEBI:20341
def: "A chlorophenoxyacetate ion that has formula C8H6ClO3." []
synonym: "4-chlorophenoxyacetate" RELATED [UM-BBD:]
synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1808
is_a: CHEBI:23151

[Term]
id: CHEBI:19331
name: (2,4,5-trichlorophenoxy)acetate
def: "A chlorophenoxyacetate ion that has formula C8H4Cl3O3." []
synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI:]
synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4Cl3O3" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27903
is_a: CHEBI:23151

[Term]
id: CHEBI:19351
name: (2,4-dichlorophenoxy)acetate
def: "A chlorophenoxyacetate ion that has formula C8H5Cl2O3." []
synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI:]
synonym: "2,4-D" RELATED [UM-BBD:]
synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28854
is_a: CHEBI:23151

[Term]
id: CHEBI:38846
name: phenoxyacetate
def: "A monocarboxylic acid anion that has formula C8H7O3." []
synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:8075

[Term]
id: CHEBI:15036
name: retinoate
def: "A retinoid that has formula C20H27O2." []
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:26536
is_a: CHEBI:26537

[Term]
id: CHEBI:35291
name: all-trans-retinoate
alt_id: CHEBI:26535
def: "A retinoate that has formula C20H27O2." []
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Retinoate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-retinoate" EXACT [UniProt:]
synonym: "Retinoate" RELATED [KEGG COMPOUND:]
synonym: "C20H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15036
relationship: is_conjugate_base_of CHEBI:15367

[Term]
id: CHEBI:47811
name: penamcarboxylate
synonym: "penamcarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35992
is_a: CHEBI:35757

[Term]
id: CHEBI:51356
name: penicillinate anion
alt_id: CHEBI:58108
def: "Any anion formed by loss of a proton from the carboxy group of a penicillin." []
synonym: "penicillin anion" RELATED [ChEBI:]
synonym: "penicillin anions" RELATED [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:47811

[Term]
id: CHEBI:51355
name: phenoxymethylpenicillin(1-)
def: "A penicillinate anion that has formula C16H17N2O5S." []
synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27446
is_a: CHEBI:51356

[Term]
id: CHEBI:51354
name: benzylpenicillin(1-)
def: "A penicillinate anion that has formula C16H17N2O4S." []
synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18208
is_a: CHEBI:51356

[Term]
id: CHEBI:50658
name: ampicillin(1-)
def: "A penicillinate anion that has formula C16H18N3O4S." []
synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ampicillinate" RELATED [ChEBI:]
synonym: "C16H18N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28971
is_a: CHEBI:51356

[Term]
id: CHEBI:51350
name: cloxacillin(1-)
def: "A penicillinate anion that has formula C19H17ClN3O5S." []
synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H17ClN3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49566
is_a: CHEBI:51356

[Term]
id: CHEBI:51699
name: apalcillin(1-)
def: "A penicillinate anion that has formula C25H22N5O6S." []
synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H22N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMQVYNAURODYCQ-SLFBBCNNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:51691

[Term]
id: CHEBI:51762
name: azidocillin(1-)
def: "A penicillinate anion that has formula C16H16N5O4S." []
synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N5O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:51758

[Term]
id: CHEBI:51256
name: amoxicillin(1-)
def: "A penicillinate anion that has formula C16H18N3O5S." []
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C16H18N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2676
is_a: CHEBI:51356

[Term]
id: CHEBI:51811
name: ticarcillin(2-)
def: "A penicillinate anion that has formula C15H14N2O6S2." []
synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9587
is_a: CHEBI:51356

[Term]
id: CHEBI:51863
name: azlocillin(1-)
def: "A penicillinate anion that has formula C20H22N5O6S." []
synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C20H22N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:2956

[Term]
id: CHEBI:51897
name: carbenicillin(2-)
def: "A penicillinate anion that has formula C17H16N2O6S." []
synonym: "(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H16N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:3393

[Term]
id: CHEBI:51906
name: carfecillin(1-)
def: "A penicillinate anion that has formula C23H21N2O6S." []
synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C23H21N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZDASSHFKWDBBU-KVMCETHSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:3414

[Term]
id: CHEBI:51918
name: nafcillin(1-)
def: "A penicillinate anion that has formula C21H21N2O5S." []
synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:7447

[Term]
id: CHEBI:52016
name: carindacillin(1-)
def: "A penicillinate anion that has formula C26H25N2O6S." []
synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:]
synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C26H25N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIRBAUWICKGBFE-MNRDOXJOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:52015

[Term]
id: CHEBI:52017
name: dicloxacillin(1-)
def: "A penicillinate anion that has formula C19H16Cl2N3O5S." []
synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C19H16Cl2N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:4511

[Term]
id: CHEBI:52037
name: flucloxacillin(1-)
def: "A penicillinate anion that has formula C19H16ClFN3O5S." []
synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C19H16ClFN3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:5098

[Term]
id: CHEBI:52059
name: hetacillin(1-)
def: "A penicillinate anion that has formula C19H22N3O4S." []
synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:5683

[Term]
id: CHEBI:52062
name: metampicillin(1-)
def: "A penicillinate anion that has formula C17H18N3O4S." []
synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:]
synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C17H18N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZECHKJQHUVANE-MCYUEQNJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:52060

[Term]
id: CHEBI:52064
name: methicillin(1-)
def: "A penicillinate anion that has formula C17H19N2O6S." []
synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:]
synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:6827

[Term]
id: CHEBI:52066
name: mezlocillin(1-)
def: "A penicillinate anion that has formula C21H24N5O8S2." []
synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24N5O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:6919

[Term]
id: CHEBI:52132
name: oxacillin(1-)
def: "A penicillinate anion that has formula C19H18N3O5S." []
synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:]
synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:7809

[Term]
id: CHEBI:52428
name: phenethicillin(1-)
def: "A penicillinate anion that has formula C17H19N2O5S." []
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pheneticillin(1-)" RELATED [ChEBI:]
synonym: "C17H19N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NONJJLVGHLVQQM-JHXYUMNGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:52427

[Term]
id: CHEBI:52433
name: piperacillin(1-)
def: "A penicillinate anion that has formula C23H26N5O7S." []
synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H26N5O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:8232

[Term]
id: CHEBI:52435
name: propicillin(1-)
def: "A penicillinate anion that has formula C18H21N2O5S." []
synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C18H21N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOCWPKXKMNXINF-XQERAMJGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:52429

[Term]
id: CHEBI:52436
name: sulbenicillin(2-)
def: "A penicillinate anion that has formula C16H16N2O7S2." []
synonym: "6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JETQIUPBHQNHNZ-OAYJICASSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:9322

[Term]
id: CHEBI:58399
name: isopenicillin N(1-)
def: "Conjugate base of isopenicillin N." []
synonym: "6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "isopenicillin N anion" RELATED [ChEBI:]
synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-GTQWGBSQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18165
is_a: CHEBI:51356

[Term]
id: CHEBI:58408
name: penicillin N(1-)
def: "Conjugate base of penicillin N." []
synonym: "6beta-[(5R)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "penicillin N anion" RELATED [ChEBI:]
synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-GPUHXXMPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:18203

[Term]
id: CHEBI:30938
name: 6-aminopenicillanate
alt_id: CHEBI:20704
alt_id: CHEBI:12207
def: "A penicillinate anion that has formula C8H11N2O3S." []
synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57869
is_a: CHEBI:51356
relationship: is_conjugate_acid_of CHEBI:16705

[Term]
id: CHEBI:60541
name: benzylpenicillenate
def: "The conjugate base of benzylpenicillenic acid." []
synonym: "penicillenate" RELATED [ChEBI:]
synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate" RELATED [IUPAC:]
synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion" RELATED [IUPAC:]
synonym: "benzylpenicillenic acid anion" RELATED [ChEBI:]
synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGIWOHWWPXKJMS-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:60209

[Term]
id: CHEBI:60560
name: S-benzylpenicillenate group
def: "The radical group formally derived from benzylpenicillenate by homolysis of the S-H bond and loss of the hydrogen radical thereby formed." []
synonym: "S-penicillenate group" RELATED [ChEBI:]
synonym: "C17H19N2O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:59005
name: 6-formamidopenicillanate
def: "The conjugate base of 6-formamidopenicillanic acid." []
synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDQGTDMBVJCTBN-JCGDXUMPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47811
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:59004

[Term]
id: CHEBI:47869
name: thioglycolate(2-)
def: "A monocarboxylic acid anion that has formula C2H2O2S." []
synonym: "mercaptoacetic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30066

[Term]
id: CHEBI:48311
name: diclofenac(1-)
def: "The conjugate base of diclofenac." []
synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:47381

[Term]
id: CHEBI:45405
name: (3S)-3-(\{(2S)-2-[5-tert-butyl-3-\{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino\}-2-oxopyrazin-1(2H)-yl]butanoyl\}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate
is_a: CHEBI:46815
is_a: CHEBI:38314
is_a: CHEBI:35757

[Term]
id: CHEBI:49165
name: montelukast(1-)
def: "An alkyl sulfide that has formula C35H35ClNO3S." []
synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H35ClNO3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:50730
is_a: CHEBI:22327
is_a: CHEBI:26513

[Term]
id: CHEBI:51057
name: 3-phenylpropionate
alt_id: CHEBI:20186
alt_id: CHEBI:20187
def: "A monocarboxylic acid anion that has formula C9H9O2." []
synonym: "3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl propionate" RELATED [UM-BBD:]
synonym: "C9H9O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:28631

[Term]
id: CHEBI:52904
name: rose bengal(2-)
def: "The anionic form of a fluorescent dye derived from a polyhalogenated fluorescin." []
synonym: "rose bengal dianion" RELATED [ChEBI:]
synonym: "rose bengal anion" RELATED [ChEBI:]
synonym: "2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H2Cl4I4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDNLFJGJEQUWRB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35757

[Term]
id: CHEBI:52960
name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate
def: "The conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." []
synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(O)C(C(C)C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFUPBIBIDVFELV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:33308
relationship: is_conjugate_base_of CHEBI:52978

[Term]
id: CHEBI:53794
name: (4-hydroxy-3-nitrophenyl)acetate
def: "The conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid." []
synonym: "C8H6NO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:546274

[Term]
id: CHEBI:53799
name: (4-hydroxy-5-iodo-3-nitrophenyl)acetate
def: "An acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." []
synonym: "nitrohydroxyiodophenylacetate" RELATED [ChEBI:]
synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5INO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPWFDZXSCIFGNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:53798

[Term]
id: CHEBI:55331
name: 16-feruloyloxypalmitate
synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCZDUZNVOVFUCD-HTXNQAPBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:55330

[Term]
id: CHEBI:55448
name: 2-[1-(\{5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl\}oxy)-2-oxoethoxy]-3-oxopropanoate
def: "A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation." []
synonym: "NaIO4-treated PjCHO" RELATED [ChEBI:]
synonym: "sodium periodate-treated PjCHO" RELATED [ChEBI:]
synonym: "2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H12O13S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O13S/c21-7-15(20(25)26)32-16(8-22)31-14-6-5-13-17(19(14)24)18(23)11(9-30-13)10-3-1-2-4-12(10)33-34(27,28)29/h1-9,15-16,24H,(H,25,26)(H,27,28,29)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHOWFGWAUBWXGR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:55492
name: carumonam(1-)
def: "The anion formed by deprotonating carumonam at the carboxyl proton." []
synonym: "carumonam anion" RELATED [ChEBI:]
synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13N6O10S2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIMOJFJSJSIGLV-JNHMLNOCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:55486

[Term]
id: CHEBI:55494
name: cefuzonam(1-)
def: "The anion formed by deprotonating cefuzonam at the carboxyl oxygen." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefuzonam anion" RELATED [ChEBI:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14N7O5S4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXHKZHZLDMQGFF-ZSDSSEDPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:55488

[Term]
id: CHEBI:55498
name: ceftizoxime(1-)
def: "The carboxylate anion of ceftizoxime." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N5O5S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:553473

[Term]
id: CHEBI:55509
name: cefmenoxime(1-)
def: "The anion of cefmenoxime." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N9O5S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:55490

[Term]
id: CHEBI:487869
name: clavulanate
def: "The conjugate base of clavulanic acid." []
synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "clavulanic acid anion" RELATED [ChEBI:]
synonym: "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEMBL:]
synonym: "C8H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZZVJAQRINQKSD-PBFISZAISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:48947

[Term]
id: CHEBI:58993
name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate
def: "The conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid." []
synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)ccc(CCCCC([O-])=O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLBWHJKXNZPCGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:58992

[Term]
id: CHEBI:58989
name: 3,4,5-trimethoxybenzoate
def: "The conjugate base of 3,4,5-trimethoxybenzoic acid." []
synonym: "C10H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJSOFNCYXJUNBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51683
relationship: is_conjugate_base_of CHEBI:454991
is_a: CHEBI:35757

[Term]
id: CHEBI:59003
name: alpha-sulfophenylacetate
def: "The conjugate base of alpha-sulfophenylacetic acid." []
synonym: "Alpha sulfophenyl acetate" RELATED [ChEBI:]
synonym: "phenyl(sulfo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O5S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)C(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USNMCXDGQQVYSW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:33551
relationship: is_conjugate_base_of CHEBI:225282

[Term]
id: CHEBI:58425
name: 5-oxo-4,5-dihydro-2-furylacetate
def: "Conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid." []
synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPEHSARSWGDCEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18267

[Term]
id: CHEBI:58440
name: quinoline-4-carboxylate
def: "Conjugate base of quinoline-4-carboxylic acid" []
synonym: "quinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQMSRUREDGBWKT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18311

[Term]
id: CHEBI:58465
name: dermatan sulfate(2-)
def: "The conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups." []
synonym: "dermatan sulfate(2-)" EXACT [UniProt:]
synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18376
is_a: CHEBI:35757
is_a: CHEBI:58958
is_a: CHEBI:61469

[Term]
id: CHEBI:58480
name: N-[(R)-pantothenoyl]-L-cysteinate
def: "Conjugate base of N-[(R)-pantothenoyl]-L-cysteine." []
synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N2O6S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18416

[Term]
id: CHEBI:58517
name: 3,4-dehydrothiomorpholine-3-carboxylate
def: "Conjugate base of 3,4-dehydrothiomorpholine-3-carboxylic acid." []
synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=NCCSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRXJCQXGAHSUJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27626
is_a: CHEBI:35757

[Term]
id: CHEBI:59125
name: fosinopril(1-)
def: "The anion formed by deprotonating fosinopril at the carboxyl proton." []
synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate" RELATED [ChEBI:]
synonym: "(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H45NO7P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:5163

[Term]
id: CHEBI:58596
name: coenzyme B(3-)
def: "Trianion of coenzyme B." []
synonym: "(2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19NO7PS" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBJSVEVEEGOEBZ-SCZZXKLOSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:28890

[Term]
id: CHEBI:58610
name: nocardicin E(1-)
def: "Conjugate base of nocardicin E." []
synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16N3O7" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-HKHZIIAMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29091
is_a: CHEBI:35757

[Term]
id: CHEBI:58613
name: 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-)
def: "Trianion of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate." []
synonym: "1-[(2-carboxylatophenyl)amino]-1-deoxy-5-O-phosphonato-D-ribulose" RELATED [ChEBI:]
synonym: "1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKMBYNRMPRKVTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29112
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:58621
name: dehydroabietate
def: "Conjugate base of dehydroabietic acid." []
synonym: "abieta-8,11,13-trien-18-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29571
is_a: CHEBI:35757

[Term]
id: CHEBI:57255
name: 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide
alt_id: CHEBI:58508
def: "Conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid." []
synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-imidazolone-5-propanoate" RELATED [UniProt:]
synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[c-]1[nH]cnc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYNHYKDPSRPBNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11041
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:27384

[Term]
id: CHEBI:57263
name: 4-carboxylatomethylenebut-2-en-4-olide
def: "Conjugate base of 4-carboxymethylenebut-2-en-4-olide." []
synonym: "(5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([O-])=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11972
is_a: CHEBI:35757

[Term]
id: CHEBI:57274
name: 3,5-dibromo-4-oxidobenzoate(2-)
def: "Dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions." []
synonym: "3,5-dibromo-4-oxidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H2Br2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(Br)c([O-])c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1395
is_a: CHEBI:35757
is_a: CHEBI:50525

[Term]
id: CHEBI:57277
name: 3-(3-hydroxyphenyl)propanoate
def: "Conjugate base of 3-(3-hydroxyphenyl)propanoic acid." []
synonym: "3-(3-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(CCC([O-])=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1427
is_a: CHEBI:35757

[Term]
id: CHEBI:57297
name: ent-kaur-16-en-19-oate
def: "Conjugate base of ent-kaur-16-en-19-oic acid." []
synonym: "ent-kaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14?,15-,16-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15417

[Term]
id: CHEBI:57298
name: ent-7alpha-hydroxykaur-16-en-19-oate
def: "Conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid." []
synonym: "ent-7alpha-hydroxykaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13?,14-,15-,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMLXVEXJZSTMBV-OHTROTHOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15419

[Term]
id: CHEBI:57317
name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-)
def: "A acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions." []
synonym: "(S)-malyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "C25H35N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJQWLHMLMCDAEL-ZTGLTYRUSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15454
is_a: CHEBI:58946
is_a: CHEBI:35757

[Term]
id: CHEBI:59175
name: bromfenac(1-)
def: "The anion formed by deprotonating bromfenac at the carboxyl proton." []
synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetate" RELATED [ChEBI:]
synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11BrNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:240107
is_a: CHEBI:37141
is_a: CHEBI:22726

[Term]
id: CHEBI:58638
name: 4'''-demalonylsalvianin(1-)
def: "Conjugate base of 4'''-demalonylsalvianin." []
synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H37O21" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31121
is_a: CHEBI:35757

[Term]
id: CHEBI:58639
name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate
def: "Conjugate base of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid." []
synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N4O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC1=NC(=O)NC1(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31132
is_a: CHEBI:35757

[Term]
id: CHEBI:58667
name: (R)-1-pyrroline-5-carboxylate
def: "Conjugate base of (R)-1-pyrroline-5-carboxylic acid." []
synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36750
is_a: CHEBI:35757

[Term]
id: CHEBI:58702
name: phosphonatoenolpyruvate
def: "Trianion of phosphoenolpyruvic acid arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "2-(phosphonoatooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoenolpyruvate" RELATED [UniProt:]
synonym: "C3H2O6P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=C)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:44897
is_a: CHEBI:35757

[Term]
id: CHEBI:59205
name: carboprost(1-)
def: "The anion formed by deprotonating carboprost at the carboxyl proton." []
synonym: "(15S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:]
synonym: "(15S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:]
synonym: "15(S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:]
synonym: "(15S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:]
synonym: "15(S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:]
synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:]
synonym: "C21H35O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLJKPYFALUEJCK-WJDSMEDOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:3403

[Term]
id: CHEBI:3404
name: carboprost tromethamine
def: "The tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." []
synonym: "(15S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:]
synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" RELATED [IUPAC:]
synonym: "carboprost trometamol" RELATED [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:]
synonym: "15(S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:]
synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:]
synonym: "C25H47NO8" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:58715
name: calcitroate
def: "Conjugate base of calcitroic acid." []
synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H33O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBLYZRMZFUWLOZ-ZTIKAOTBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47828
is_a: CHEBI:35757

[Term]
id: CHEBI:58737
name: (R)-2-O-sulfonatolactate(2-)
def: "Dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions." []
synonym: "(2R)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O6S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48290
is_a: CHEBI:35757
is_a: CHEBI:58958

[Term]
id: CHEBI:58738
name: (R)-3-sulfolactate
def: "An organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid." []
synonym: "(2R)-3-sulfolactate" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O6S" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48291
is_a: CHEBI:35757
is_a: CHEBI:33554

[Term]
id: CHEBI:58744
name: 3-(3,4-dihydroxyphenyl)propanoate
def: "Conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid." []
synonym: "3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CCC([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48400
is_a: CHEBI:35757

[Term]
id: CHEBI:58659
name: 8(R)-HPODE(1-)
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3." []
synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" RELATED [UniProt:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:34485
is_a: CHEBI:35757

[Term]
id: CHEBI:58757
name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate
def: "Conjugate base of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid." []
synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYQGVDXDXBAABN-FQSPHKRJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48905
is_a: CHEBI:35757

[Term]
id: CHEBI:58780
name: 2,6-dihydroxynicotinate
def: "Conjugate base of 2,6-dihydroxynicotinic acid." []
synonym: "2,6-dihydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(C([O-])=O)c(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGCZQNUHGOYVJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49087
is_a: CHEBI:35757

[Term]
id: CHEBI:59527
name: naproxen(1-)
def: "The anion formed from naproxen by loss of a proton from the carboxy group." []
synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:7476

[Term]
id: CHEBI:59590
name: clorazepic acid anion
def: "The anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid." []
synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "clorazepate" RELATED [ChEBI:]
synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChEBI:]
synonym: "C16H10ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:3761

[Term]
id: CHEBI:57421
name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
def: "Conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid." []
synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZRJNVJQSPMQTQ-XKLQKUTNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15580
is_a: CHEBI:35757

[Term]
id: CHEBI:58824
name: sulfonatoacetate
def: "Dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups." []
synonym: "sulfonatoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-sulfonatoacetate" RELATED [ChEBI:]
synonym: "C2H2O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGGIJOLULBJGTQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:50519

[Term]
id: CHEBI:58878
name: 2-oxo-1,2-dihydroquinoline-4-carboxylate
def: "Conjugate base of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid." []
synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52045
is_a: CHEBI:35757

[Term]
id: CHEBI:57444
name: 12(S)-HPETE(1-)
def: "Conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function." []
synonym: "12(S)-HPETE anion" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15626
is_a: CHEBI:35757

[Term]
id: CHEBI:59720
name: HPETE anion
def: "An anion arising from deprotonation of the carboxylic acid function of any mono-hydroperoxy (e)icosatetraenoic acid (HPETE)" []
synonym: "HPETE anions" RELATED [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:24644
is_a: CHEBI:62937

[Term]
id: CHEBI:57447
name: 8(R)-HPETE(1-)
def: "Conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function." []
synonym: "8(R)-HPETE anion" RELATED [ChEBI:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQUFCXFFOZDXLA-GTYUHVKWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15629
is_a: CHEBI:59720

[Term]
id: CHEBI:57446
name: 15(S)-HPETE(1-)
def: "Conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function." []
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "15(S)-HPETE anion" RELATED [ChEBI:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15628
is_a: CHEBI:59720

[Term]
id: CHEBI:57450
name: 5(S)-HPETE(1-)
def: "Conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function." []
synonym: "5(S)-HPETE anion" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59720
relationship: is_conjugate_base_of CHEBI:15632

[Term]
id: CHEBI:57466
name: 13(S)-HPODE(1-)
def: "Conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function." []
synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "13(S)-HPODE anion" RELATED [ChEBI:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15655
is_a: CHEBI:35757

[Term]
id: CHEBI:57467
name: (11S)-11-hydroperoxylinoleate
def: "Conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function." []
synonym: "(11S)-11-hydroperoxylinoleate anion" RELATED [ChEBI:]
synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLWDMWAXENHPLY-PDBSFCERSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15657
is_a: CHEBI:35757

[Term]
id: CHEBI:57487
name: pyruvate oxime
def: "Conjugate base of pyruvic oxime." []
synonym: "2-(hydroxyimino)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVGBKLTYYAYYGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15730
is_a: CHEBI:35757

[Term]
id: CHEBI:57488
name: hydrogen phosphonatoacetate(2-)
def: "Dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate." []
synonym: "(hydroxyphosphinato)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O5P" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15732
is_a: CHEBI:35757

[Term]
id: CHEBI:57490
name: N-carbamoylsarcosinate
def: "Conjugate base of N-carbamoylsarcosine." []
synonym: "2-[carbamoyl(methyl)amino]acetate" RELATED [ChEBI:]
synonym: "[carbamoyl(methyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "CN(CC([O-])=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15737

[Term]
id: CHEBI:59731
name: amidotrizoic acid anion
def: "The anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid." []
synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidotrizoic acid(1-)" RELATED [ChEBI:]
synonym: "amidotrizoate" RELATED [ChEBI:]
synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid anion" RELATED [ChEBI:]
synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid anion" RELATED [ChEBI:]
synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid(1-)" RELATED [ChEBI:]
synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid(1-)" RELATED [ChEBI:]
synonym: "2,4,6-triiodo-3,5-diacetamidobenzoate" RELATED [ChEBI:]
synonym: "C11H8I3N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:53691

[Term]
id: CHEBI:31812
name: meglumine amidotrizoate
def: "The N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced." []
synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:]
synonym: "N-methylglucamine 3,5-diacetamido-2,4,6-tri-iodobenzoate" RELATED [ChEBI:]
synonym: "urografic acid methylglucamine salt" RELATED [ChEBI:]
synonym: "1-deoxy-1-(methylammonio)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diatrizoate meglumine" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" RELATED [ChEBI:]
synonym: "meglumine diatrizoate" RELATED [ChemIDplus:]
synonym: "amidotrizoate meglumine" RELATED [ChemIDplus:]
synonym: "methylglucamine diatrizoate" RELATED [ChemIDplus:]
synonym: "diatrizoate methylglucamine" RELATED [ChemIDplus:]
synonym: "C18H26I3N3O9" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIKKOBKEXMRYFQ-WZTVWXICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:58911
name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-)
def: "Anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." []
synonym: "delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside anion" RELATED [ChEBI:]
synonym: "7-hydroxy-5-oxido-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H21O15" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNFHDAUGLIPVPU-XQKZCQIMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55334
is_a: CHEBI:35757

[Term]
id: CHEBI:58912
name: ternatin C5(2-)
def: "Dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups." []
synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dioxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ternatin C5 dianion" RELATED [ChEBI:]
synonym: "C36H40O25" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTWWJFYJOBVFTF-KTEHMMPASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55335
is_a: CHEBI:35757

[Term]
id: CHEBI:58913
name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-)
def: "Anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." []
synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-7-hydroxy-5-oxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside anion" RELATED [ChEBI:]
synonym: "C30H31O20" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHLZPXCREROAPG-YEQKKNNOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55336
is_a: CHEBI:35757

[Term]
id: CHEBI:58924
name: isopimarate
def: "Conjugate base of isopimaric acid." []
synonym: "(13alpha)-pimara-7,15-dien-18-oate" RELATED [ChEBI:]
synonym: "isopimarate anion" RELATED [ChEBI:]
synonym: "(13S)-pimara-7,15-dien-18-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXYATHGRPJZBNA-KRFUXDQASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6039
is_a: CHEBI:35757

[Term]
id: CHEBI:57557
name: (R)-5-diphosphonatomevalonate(4-)
synonym: "C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15899
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:57586
name: biotinate
def: "Conjugate base of biotin arising from deprotonation of the carboxy group." []
synonym: "biotin" RELATED [UniProt:]
synonym: "biotinate anion" RELATED [ChEBI:]
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15956
is_a: CHEBI:35757

[Term]
id: CHEBI:62046
name: biotinate sulfoxide(1-)
def: "A monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3." []
synonym: "D-biotin sulfoxide" RELATED [ChEBI:]
synonym: "biotin sulfoxide" RELATED [SUBMITTER:]
synonym: "5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "biotinate S-oxide" RELATED [ChEBI:]
synonym: "C10H15N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCSKCIQYNAOBNQ-YBSFLMRUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62193

[Term]
id: CHEBI:57605
name: adenin-9-yl riburonosate(1-)
def: "The conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function." []
synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronate" RELATED [ChEBI:]
synonym: "9-riburonosyladenine anion" RELATED [ChEBI:]
synonym: "adenin-9-yl riburonosate anion" RELATED [ChEBI:]
synonym: "adenosine 5'-carboxylate" RELATED [ChEBI:]
synonym: "C10H10N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYWUFHJUDTSOC-SOVPELCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16009
is_a: CHEBI:35757
is_a: CHEBI:26394

[Term]
id: CHEBI:59887
name: 2-imino-3-(7-chloroindol-3-yl)propanoate(1-)
def: "The conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propanoate arising from deprotonation of the iminio function." []
synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate anion" RELATED [ChEBI:]
synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate" RELATED [UniProt:]
synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZLZHCIMBPNTHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59194
is_a: CHEBI:35757

[Term]
id: CHEBI:59894
name: (Z)-3-aminoacrylate
def: "The conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3." []
synonym: "aminoacrylate" RELATED [ChEBI:]
synonym: "(2Z)-3-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminoacrylate" RELATED [ChEBI:]
synonym: "C3H4NO2" RELATED FORMULA [ChEBI:]
synonym: "N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTLYLLTVENPWFT-UPHRSURJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:59893

[Term]
id: CHEBI:59899
name: 3-nitropropanoate
def: "The conjugate base of 3-nitropropanoic acid; major species at pH 7.3." []
synonym: "3-nitropropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitropropanoate(1-)" RELATED [ChEBI:]
synonym: "3-nitropropionate anion" RELATED [ChEBI:]
synonym: "3-nitropropionate" RELATED [ChEBI:]
synonym: "3-nitropropanoate anion" RELATED [ChEBI:]
synonym: "3-nitropropionate(1-)" RELATED [ChEBI:]
synonym: "C3H4NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16348
is_a: CHEBI:35757
is_a: CHEBI:35716

[Term]
id: CHEBI:58363
name: oxamate
def: "A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid." []
synonym: "oxamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamoylformate" RELATED [ChEBI:]
synonym: "oxamate" EXACT [UniProt:]
synonym: "amino(oxo)acetate" RELATED [ChEBI:]
synonym: "C2H2NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18058
is_a: CHEBI:35757

[Term]
id: CHEBI:57640
name: 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
def: "The conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3." []
synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC=CC(O)C1(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHEBXDITPBTHSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16100
is_a: CHEBI:35757

[Term]
id: CHEBI:57641
name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate
def: "The conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3." []
synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:]
synonym: "C6H3Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNYNGUYSDYOCLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16106
is_a: CHEBI:35757
is_a: CHEBI:36683

[Term]
id: CHEBI:57664
name: 6-hydroxynicotinate(1-)
def: "The conjugate base of 6-hydroxynicotinic acid; major species at pH 7.3." []
synonym: "6-hydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxynicotinate" RELATED [UniProt:]
synonym: "6-hydroxynicotinate" RELATED [ChEBI:]
synonym: "6-hydroxynicotinate anion" RELATED [ChEBI:]
synonym: "C6H4NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16168
is_a: CHEBI:35757
is_a: CHEBI:38182

[Term]
id: CHEBI:60087
name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate
def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid." []
synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionate" RELATED [ChEBI:]
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate" EXACT [ChEBI:]
synonym: "C9H11O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:48691
is_a: CHEBI:23469

[Term]
id: CHEBI:60088
name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate
def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." []
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:]
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:]
synonym: "C9H11O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48690
is_a: CHEBI:60087

[Term]
id: CHEBI:60089
name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate
def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." []
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:]
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:]
synonym: "C9H11O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-IONNQARKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60087
relationship: is_conjugate_base_of CHEBI:10472

[Term]
id: CHEBI:60302
name: L-thyroxine(1-)
def: "The anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine." []
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:]
synonym: "levothyroxine anion" RELATED [ChEBI:]
synonym: "L-thyroxine anion" RELATED [ChEBI:]
synonym: "levothyroxine(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10I4NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18332
is_a: CHEBI:33558

[Term]
id: CHEBI:60308
name: 3,3',5-triiodo-L-thyronine(1-)
def: "The anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine." []
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "liothyronine(1-)" RELATED [ChEBI:]
synonym: "3,3',5-triiodo-L-thyronine anion" RELATED [ChEBI:]
synonym: "3,3',5-triiodo-L-thyronine(1-)" EXACT [ChEBI:]
synonym: "liothyronine anion" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:]
synonym: "C15H11I3NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18258

[Term]
id: CHEBI:57681
name: cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide
def: "The conjugate base of cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide." []
synonym: "(2E)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16211
is_a: CHEBI:35757

[Term]
id: CHEBI:57709
name: 2-amino-3-oxo-4-(phosphonatooxy)butanoate
def: "Trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." []
synonym: "2-amino-3-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:]
synonym: "NC(C([O-])=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMKSRFWSQAKTOE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16273
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:57740
name: L-5-carboxylatomethylhydantoin(1-)
def: "The conjugate base of L-5-carboxymethylhydantoin; major species at pH 7.3." []
synonym: "L-5-carboxylatomethylhydantoin" RELATED [ChEBI:]
synonym: "L-5-carboxylatomethylhydantoin anion" RELATED [ChEBI:]
synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQLZADYSWBCOX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16342
is_a: CHEBI:35757

[Term]
id: CHEBI:60489
name: magnesium 13(1)-hydroxyprotoporphyrinate 13-monomethyl ester
def: "The conjugate base of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17.  It is  the principal species at pH 7.3." []
synonym: "C35H33MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CC(O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15434

[Term]
id: CHEBI:60490
name: magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl ester
def: "The conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." []
synonym: "C35H31MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15433

[Term]
id: CHEBI:60491
name: magnesium protoporphyrinate 13-monomethyl ester
def: "The conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." []
synonym: "Mg-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:]
synonym: "C35H33MgN4O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:15432

[Term]
id: CHEBI:57855
name: protochlorophyllide(2-)
def: "Dianion of protochlorophyllide; major species at pH 7.3." []
synonym: "{3-[9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "protochlorophyllide dianion" RELATED [ChEBI:]
synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)C(C)=C\\5CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSIKFLKOTZKJAG-UAVVDGTISA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:16673

[Term]
id: CHEBI:57861
name: dethiobiotin(1-)
def: "Conjugate base of dethiobiotin; major species at pH 7.3." []
synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dethiobiotin anion" RELATED [ChEBI:]
synonym: "C10H17N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1NC(=O)NC1CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16691
is_a: CHEBI:35757

[Term]
id: CHEBI:57883
name: 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-)
synonym: "CC1=CC(=O)OC1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEVIPDDAUJTCF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16754
is_a: CHEBI:35757

[Term]
id: CHEBI:57888
name: 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-)
def: "The conjugate base of 4-carboxymethyl-4-methylbut-2-en-1,4-olide; major species at pH 7.3." []
synonym: "2-(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:]
synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide anion" RELATED [ChEBI:]
synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide" RELATED [ChEBI:]
synonym: "C7H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC1(CC([O-])=O)OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIKLRROSHXQNFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16766
is_a: CHEBI:35757

[Term]
id: CHEBI:57891
name: trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-)
def: "The conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3." []
synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide" RELATED [ChEBI:]
synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide anion" RELATED [ChEBI:]
synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16773
is_a: CHEBI:35757

[Term]
id: CHEBI:57892
name: 3-(dioxido-lambda(5)-azanylidene)propanoate(2-)
def: "Dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3." []
synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate dianion" RELATED [ChEBI:]
synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXXXIVRXVXKXPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16775
is_a: CHEBI:35757

[Term]
id: CHEBI:57903
name: [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-)
def: "Trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." []
synonym: "1-(5-phosphoribosyl)imidazole-4-acetate" RELATED [UniProt:]
synonym: "[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate trianion" RELATED [ChEBI:]
synonym: "4-(carboxylatomethyl)-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "[1-(5-phosphonatoribofuranosyl)imidazol-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16805
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:57969
name: imidazol-4-ylacetate
def: "Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3." []
synonym: "imidazol-4-ylacetate anion" RELATED [ChEBI:]
synonym: "imidazole-4-acetate" RELATED [UniProt:]
synonym: "imidazol-4-ylacetate(1-)" RELATED [ChEBI:]
synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16974
is_a: CHEBI:35757

[Term]
id: CHEBI:60566
name: fenoprofen(1-)
def: "The conjugate base of fenoprofen." []
synonym: "2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "(+-)-m-phenoxyhydratropate" RELATED [ChEBI:]
synonym: "alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:]
synonym: "2-(3-phenoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:]
synonym: "C15H13O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:5004

[Term]
id: CHEBI:58024
name: deoxylimonoate
def: "The conjugate base of deoxylimonoic acid; major species at pH 7.3." []
synonym: "deoxylimonoate(1-)" RELATED [ChEBI:]
synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxylimonoate anion" RELATED [ChEBI:]
synonym: "C26H31O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLNLACOJSWLNHE-DYNITIQCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17133
is_a: CHEBI:35757

[Term]
id: CHEBI:58033
name: 2-phosphonatoglycolate(3-)
def: "Trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." []
synonym: "(phosphonatooxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phosphonatoglycolate" RELATED [ChEBI:]
synonym: "2-phosphonatoglycolate trianion" RELATED [ChEBI:]
synonym: "2-(phosphonatooxy)acetate" RELATED [ChEBI:]
synonym: "C2H2O6P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17150
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:58038
name: Photinus luciferin(1-)
def: "The conjugate base of Photinus luciferin; major species at pH 7.3." []
synonym: "Photinus luciferin carboxylate" RELATED [ChEBI:]
synonym: "Photinus luciferin anion" RELATED [ChEBI:]
synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17165
is_a: CHEBI:35757

[Term]
id: CHEBI:58062
name: rosmarinate
def: "The conjugate base of rosmarinic acid; major species at pH 7.3." []
synonym: "rosmarinate(1-)" RELATED [ChEBI:]
synonym: "rosmarinate anion" RELATED [ChEBI:]
synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)C([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17226
is_a: CHEBI:35757

[Term]
id: CHEBI:58109
name: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
def: "The conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3." []
synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate anion" RELATED [ChEBI:]
synonym: "(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate anion" RELATED [ChEBI:]
synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:]
synonym: "C6H4ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGZZDRVKIXVYEI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17337
is_a: CHEBI:35757

[Term]
id: CHEBI:58205
name: 3-nitroacrylate
def: "A monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "3-nitroacrylate(1-)" RELATED [ChEBI:]
synonym: "(2E)-3-nitroacrylate" RELATED [ChEBI:]
synonym: "(2E)-3-nitroprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitroacrylate anion" RELATED [ChEBI:]
synonym: "C3H2NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBNRADMGBBUWJK-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17610
is_a: CHEBI:35757

[Term]
id: CHEBI:38181
name: pyridinemonocarboxylate
synonym: "pyridinemonocarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:32544
name: nicotinate
alt_id: CHEBI:22851
alt_id: CHEBI:25530
alt_id: CHEBI:14650
def: "A pyridinemonocarboxylate that has formula C6H4NO2." []
synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38181
relationship: is_conjugate_base_of CHEBI:15940

[Term]
id: CHEBI:18123
name: N-methylnicotinate
alt_id: CHEBI:19067
alt_id: CHEBI:12522
alt_id: CHEBI:7320
def: "An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group." []
synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylnicotinate" RELATED [ChEBI:]
synonym: "Gynesine" RELATED [KEGG COMPOUND:]
synonym: "Caffearin" RELATED [KEGG COMPOUND:]
synonym: "Betaine nicotinate" RELATED [KEGG COMPOUND:]
synonym: "Trigonelline" RELATED [KEGG COMPOUND:]
synonym: "Trigenelline" RELATED [KEGG COMPOUND:]
synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:]
synonym: "1-Methylpyridinio-3-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285
relationship: is_conjugate_base_of CHEBI:50521

[Term]
id: CHEBI:25533
name: N-glycosylnicotinate
is_a: CHEBI:36979

[Term]
id: CHEBI:15917
name: N-(D-glucopyranosyl)nicotinate
alt_id: CHEBI:12598
alt_id: CHEBI:21720
def: "A N-glycosylnicotinate that has formula C12H15NO7." []
synonym: "1-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-glucosylnicotinate" RELATED [UniProt:]
synonym: "C12H15NO7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25533
relationship: is_conjugate_base_of CHEBI:7285

[Term]
id: CHEBI:49125
name: N-(beta-D-glucosyl)nicotinate
def: "A N-(D-glucopyranosyl)nicotinate that has formula C12H15NO7." []
synonym: "1-beta-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15NO7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15917
relationship: is_conjugate_base_of CHEBI:49124

[Term]
id: CHEBI:7285
name: N-(D-glucopyranosyl)nicotinic acid
def: "A N-glycosylnicotinate that has formula C12H16NO7." []
synonym: "3-carboxy-1-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16NO7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25533
relationship: is_conjugate_acid_of CHEBI:15917

[Term]
id: CHEBI:49124
name: N-(beta-D-glucosyl)nicotinic acid
def: "A N-(D-glucopyranosyl)nicotinic acid that has formula C12H16NO7." []
synonym: "3-carboxy-1-beta-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Glucosylnicotinate" RELATED [KEGG COMPOUND:]
synonym: "C12H16NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7285
relationship: is_conjugate_acid_of CHEBI:49125

[Term]
id: CHEBI:30960
name: 5-pyridoxate
alt_id: CHEBI:20044
alt_id: CHEBI:20045
alt_id: CHEBI:11815
def: "A hydroxymethylpyridine that has formula C8H8NO4." []
synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" RELATED [ChEBI:]
synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C8H8NO4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJZTVPVXKYQRJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:16409
is_a: CHEBI:38196
is_a: CHEBI:25340

[Term]
id: CHEBI:38184
name: picolinate
is_a: CHEBI:38181
relationship: is_conjugate_base_of CHEBI:28747

[Term]
id: CHEBI:38186
name: isonicotinate
is_a: CHEBI:38181
relationship: is_conjugate_base_of CHEBI:6032

[Term]
id: CHEBI:28038
name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate
alt_id: CHEBI:1192
alt_id: CHEBI:19679
is_a: CHEBI:38187
is_a: CHEBI:38182
is_a: CHEBI:25340

[Term]
id: CHEBI:30959
name: 4-pyridoxate
alt_id: CHEBI:12043
alt_id: CHEBI:20473
def: "A hydroxymethylpyridine that has formula C8H8NO4." []
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8NO4" RELATED FORMULA [Beilstein:]
synonym: "Cc1ncc(CO)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
is_a: CHEBI:38196
is_a: CHEBI:25340
relationship: is_conjugate_base_of CHEBI:17405

[Term]
id: CHEBI:16987
name: 1-piperideine-6-carboxylate
alt_id: CHEBI:11409
alt_id: CHEBI:19295
def: "A pyridinemonocarboxylate that has formula C6H8NO2." []
synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-1-Piperideine-6-carboxylate" RELATED [ChemIDplus:]
synonym: "C6H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38181
relationship: is_conjugate_base_of CHEBI:49015

[Term]
id: CHEBI:58769
name: (S)-1-piperideine-6-carboxylate
alt_id: CHEBI:61447
def: "An optically active form of 1-piperideine-6-carboxylate having (S)-configuration." []
synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-1-piperideine-6-carboxylate" RELATED [UniProt:]
synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylate" RELATED [SUBMITTER:]
synonym: "Delta(1)-piperideine-6-L-carboxylate" RELATED [SUBMITTER:]
synonym: "C6H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCC=N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49014
is_a: CHEBI:16987

[Term]
id: CHEBI:32184
name: tazarotene
def: "A thiochromene that has formula C21H21NO2S." []
synonym: "Tazorac" RELATED BRAND_NAME [DrugBank:]
synonym: "Zorac" RELATED BRAND_NAME [DrugBank:]
synonym: "tazarotene" RELATED INN [ChEBI:]
synonym: "tazaroteno" RELATED INN [ChEBI:]
synonym: "Avage" RELATED BRAND_NAME [ChemIDplus:]
synonym: "ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tazarotene" RELATED INN [ChemIDplus:]
synonym: "tazarotenum" RELATED INN [ChEBI:]
synonym: "C21H21NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:50747
is_a: CHEBI:38181

[Term]
id: CHEBI:57528
name: 5-hydroxy-6-methylpyridine-3-carboxylate
def: "Conjugate base of 5-hydroxy-6-methylpyridine-3-carboxylic acid." []
synonym: "5-hydroxy-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-6-methylnicotinate" RELATED [ChEBI:]
synonym: "C7H6NO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYEFWJFPBFRRKU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15821
is_a: CHEBI:38181

[Term]
id: CHEBI:58238
name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate
def: "A pyridinemonocarboxylate anion that is the conjugate base of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3." []
synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate anion" RELATED [ChEBI:]
synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate(1-)" RELATED [ChEBI:]
synonym: "C8H8NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccn(C)c(=O)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYHGOZKWYMCMKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17693
is_a: CHEBI:38181

[Term]
id: CHEBI:58248
name: 2,3-bisphosphonato-D-glycerate(5-)
def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3." []
synonym: "2,3-bisphosphonato-D-glycerate pentaanion" RELATED [ChEBI:]
synonym: "(2R)-2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bisphosphonato-D-glycerate" RELATED [ChEBI:]
synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-UWTATZPHSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17720
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:58308
name: 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-)
def: "A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3." []
synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-oxido-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one dianion" RELATED [ChEBI:]
synonym: "C10H6ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1cnn(C(=O)C(\\[O-])=C\\C=C\\C([O-])=O)c(=O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXGRVLKXOCEHND-HTNNJDHISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17881
is_a: CHEBI:35757

[Term]
id: CHEBI:58322
name: 3-mercapto-2-mercaptomethylpropanoate(1-)
def: "A monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3." []
synonym: "3-mercapto-2-mercaptomethylpropanoate" RELATED [ChEBI:]
synonym: "3-mercapto-2-mercaptomethylpropanoate anion" RELATED [ChEBI:]
synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(CS)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17919
is_a: CHEBI:35757

[Term]
id: CHEBI:60838
name: streptothricin F acid (pH 7.3)
def: "A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." []
synonym: "(2E,4S,5S)-5-[(1R)-2-ammonio-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-3-{[(3S)-3,6-diammoniohexanoyl]amino}-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "streptothricin F acid" RELATED [UniProt:]
synonym: "C19H39N8O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-Q" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58001
is_a: CHEBI:35757
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:60823

[Term]
id: CHEBI:60839
name: streptothricin D acid (pH 7.3)
def: "A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." []
synonym: "streptothricin D acid" RELATED [UniProt:]
synonym: "(2E,4S,5S)-2-{[(2R,3R,4S,5R,6R)-3-{[(3S)-3-ammonio-6-{[(3S)-3-ammonio-6-{[(3S)-3,6-diammoniohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}-5-[(1R)-2-ammonio-1-hydroxyethyl]imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H65N12O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLWGZGTWTREZQM-UFFKCXTPSA-S" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58001
is_a: CHEBI:35757
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:60830

[Term]
id: CHEBI:58372
name: 5-oxo-2,5-dihydro-2-furylacetate
def: "A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:]
synonym: "5-oxo-2,5-dihydro-2-furylacetate(1-)" RELATED [ChEBI:]
synonym: "4-carboxylatomethyl-4-hydroxyisocrotonolactone" RELATED [ChEBI:]
synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18080
is_a: CHEBI:35757

[Term]
id: CHEBI:58381
name: 3-ADP-2-phosphoglycerate(5-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3." []
synonym: "5'-O-[({[2-carboxylato-2-(phosphonatooxy)ethoxy]phosphinato}oxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ADP-2-phosphoglycerate pentaanion" RELATED [ChEBI:]
synonym: "3-ADP-2-phosphoglycerate" RELATED [ChEBI:]
synonym: "C13H15N5O16P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNEVPPRBJBZTAF-MDSCUQPFSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18117
is_a: CHEBI:58945
is_a: CHEBI:35757

[Term]
id: CHEBI:60955
name: 9(S)-HPODE(1-)
def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE." []
synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9(S)-HPOD(1-)" RELATED [ChEBI:]
synonym: "(10E,12Z)-(9S)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [ChEBI:]
synonym: "(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate" RELATED [ChEBI:]
synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [UniProt:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGUNZIWGNMQSBM-UINYOVNOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:34498

[Term]
id: CHEBI:60874
name: phenylacetylglycine(1-)
def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3." []
synonym: "phenylacetylglycine anion" RELATED [ChEBI:]
synonym: "[(phenylacetyl)amino]acetic acid anion" RELATED [ChEBI:]
synonym: "[(phenylacetyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylacetylglycine" RELATED [UniProt:]
synonym: "phenylacetylglycinate" RELATED [ChEBI:]
synonym: "C10H10NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
relationship: is_conjugate_base_of CHEBI:27480
is_a: CHEBI:35757

[Term]
id: CHEBI:61036
name: 7-carboxylato-7-deazaguanine
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3." []
synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-deaza-7-carboxylatoguanine" RELATED [ChEBI:]
synonym: "7-carboxy-7-deazaguanine" RELATED [UniProt:]
synonym: "C7H5N4O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIUIRSLBMMTDSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61125

[Term]
id: CHEBI:61032
name: 5,6,7,8-tetrahydropterin-6-carboxylate
def: "The monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3." []
synonym: "6-carboxylato-5,6,7,8-tetrahydropterin(1-)" RELATED [ChEBI:]
synonym: "5,6,7,8-tetrahydropterin-6-carboxylate anion" RELATED [ChEBI:]
synonym: "2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-carboxylato-5,6,7,8-tetrahydropterin" RELATED [ChEBI:]
synonym: "5,6,7,8-tetrahydropterin-6-carboxylate(1-)" RELATED [ChEBI:]
synonym: "6-carboxy-5,6,7,8-tetrahydropterin" RELATED [UniProt:]
synonym: "6-carboxylato-5,6,7,8-tetrahydropterin anion" RELATED [ChEBI:]
synonym: "C7H8N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSIYONWVWDSRRO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:61131
name: N-hydroxy-L-isoleucinate
def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine." []
synonym: "N-hydroxy-L-isoleucine anion" RELATED [ChEBI:]
synonym: "N-hydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-L-isoleucine(1-)" RELATED [ChEBI:]
synonym: "(2S,3S)-2-(hydroxyamino)-3-methylpentanoate" RELATED [IUPAC:]
synonym: "C6H12NO3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEGAKLYOVHUQIJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61129
is_a: CHEBI:24709
is_a: CHEBI:59258

[Term]
id: CHEBI:61133
name: N,N-dihydroxy-L-isoleucinate
def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine." []
synonym: "(2S,3S)-2-(dihydroxyamino)-3-methylpentanoate" RELATED [IUPAC:]
synonym: "N,N-dihydroxy-L-isoleucine(1-)" RELATED [ChEBI:]
synonym: "N,N-dihydroxy-L-isoleucine anion" RELATED [ChEBI:]
synonym: "N,N-dihydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCCQCCCXSLYFHJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59699
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61132

[Term]
id: CHEBI:61140
name: N-hydroxy-L-valinate
def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine." []
synonym: "N-hydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-L-valine(1-)" RELATED [ChEBI:]
synonym: "N-hydroxy-L-valine anion" RELATED [ChEBI:]
synonym: "(2S)-2-(hydroxyamino)-3-methylbutanoate" RELATED [IUPAC:]
synonym: "C5H10NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXEKBQAJOBYINU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59258
is_a: CHEBI:24709
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61138

[Term]
id: CHEBI:61142
name: N,N-dihydroxy-L-valinate
def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine." []
synonym: "(2S)-2-(dihydroxyamino)-3-methylbutanoate" RELATED [IUPAC:]
synonym: "N,N-dihydroxy-L-valine(1-)" RELATED [ChEBI:]
synonym: "N,N-dihydroxy-L-valine anion" RELATED [ChEBI:]
synonym: "N,N-dihydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWRMUTKBDQWLAX-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59699
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61141

[Term]
id: CHEBI:61301
name: germacra-1(10),4,11(13)-trien-12-oate
def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid." []
synonym: "germacrene acid anion" RELATED [ChEBI:]
synonym: "germacra-1(10),4,11(13)-trien-12-oate" EXACT [UniProt:]
synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBJVPIJUFFVDBS-JBMXZMKISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:61305

[Term]
id: CHEBI:17318
name: N-(3,4-dichlorophenyl)malonamate
alt_id: CHEBI:12429
alt_id: CHEBI:7086
def: "A monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group." []
synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3,4-Dichlorophenyl)-malonamate" RELATED [KEGG COMPOUND:]
synonym: "C9H6Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEFJREKVJYACNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49101
is_a: CHEBI:35757

[Term]
id: CHEBI:61287
name: (S)-2-O-sulfonatolactate(2-)
def: "An organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid." []
synonym: "(S)-2-O-sulfonatolactate dianion" RELATED [ChEBI:]
synonym: "(S)-2-(sulfonatooxy)propanoate" RELATED [ChEBI:]
synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-O-sulfonatolactate" RELATED [ChEBI:]
synonym: "(2S)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O6S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17943
is_a: CHEBI:35757
is_a: CHEBI:58958

[Term]
id: CHEBI:62069
name: phaseic acid anion
def: "A monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3." []
synonym: "phaseate anion" RELATED [ChEBI:]
synonym: "phaseate" RELATED [SUBMITTER:]
synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phaseate(1-)" RELATED [ChEBI:]
synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H19O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZGYIFFQBZWOLJ-UUZREKTLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:28205

[Term]
id: CHEBI:62070
name: nalidixic acid anion
def: "A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3." []
synonym: "nalidixate" RELATED [ChEBI:]
synonym: "nalidixate anion" RELATED [ChEBI:]
synonym: "nalidixate(1-)" RELATED [ChEBI:]
synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nalidixylate" RELATED [SUBMITTER:]
synonym: "C12H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:100147

[Term]
id: CHEBI:62071
name: 2-cis-abscisate
alt_id: CHEBI:49196
def: "A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3." []
synonym: "2-cis-abscisate anion" RELATED [ChEBI:]
synonym: "abscisate" RELATED [ChEBI:]
synonym: "abscisate(1-)" RELATED [ChEBI:]
synonym: "abscisate anion" RELATED [ChEBI:]
synonym: "2-cis-abscisic acid anion" RELATED [ChEBI:]
synonym: "abscisic acid anion" RELATED [ChEBI:]
synonym: "2-cis-abscisate(1-)" RELATED [ChEBI:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-LXGGSRJLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:22152
is_a: CHEBI:35757
is_a: CHEBI:62432

[Term]
id: CHEBI:37569
name: (+)-abscisate
def: "An abscisic acid  anion derived from (+)-abscisic acid." []
synonym: "(+)-S-ABA(1-)" RELATED [ChEBI:]
synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate" RELATED [JCBN:]
synonym: "(+)-Abscisate" EXACT [KEGG COMPOUND:]
synonym: "(+)-(S)-ABA(1-)" RELATED [ChEBI:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-YKALOCIXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2365
is_a: CHEBI:62071
is_a: CHEBI:36758

[Term]
id: CHEBI:62072
name: naptalamate
def: "A monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3." []
synonym: "naptalamate anion" RELATED [ChEBI:]
synonym: "naptalamate(1-)" RELATED [ChEBI:]
synonym: "naptalam(1-)" RELATED [SUBMITTER:]
synonym: "N-1-napthylphthalamate" RELATED [SUBMITTER:]
synonym: "2-(1-naphthylcarbamoyl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTHEWSKYLZVJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:60833

[Term]
id: CHEBI:62074
name: 3-chloroacrylate
def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid." []
synonym: "3-chloroacrylic acid anion" RELATED [SUBMITTER:]
synonym: "3-chloroprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2ClO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CCl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHMUCYJKZUZMNJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:19982

[Term]
id: CHEBI:62211
name: 3-butynoate
def: "A monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3." []
synonym: "but-3-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-butynoate" EXACT [UniProt:]
synonym: "C4H3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKAHGSQLSTUDAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:1461

[Term]
id: CHEBI:62222
name: 4-methyl-3-oxopentanoate
def: "The monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3." []
synonym: "3-oxo-4-methylpentanoate" RELATED [UniProt:]
synonym: "4-methyl-3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-oxo-4-methylcaproate" RELATED [SUBMITTER:]
synonym: "beta-ketoisocaproate" RELATED [SUBMITTER:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXLSKTZECNUVIS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:29024

[Term]
id: CHEBI:62238
name: L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate
def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3." []
synonym: "L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate" EXACT [UniProt:]
synonym: "rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoate" RELATED [SUBMITTER:]
synonym: "L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H47O9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18-,19?,20?,23-,24+,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPMPLIBYTIWXPG-MSJADDGSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62255

[Term]
id: CHEBI:62248
name: phenazine-1-carboxylate
def: "A monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3." []
synonym: "phenazine-1-carboxylate" EXACT [UniProt:]
synonym: "phenazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenazine-1-carboxylate(1-)" RELATED [ChEBI:]
synonym: "PCA" RELATED [SUBMITTER:]
synonym: "C13H7N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGCSKOVQDXEQHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:62412
is_a: CHEBI:35757

[Term]
id: CHEBI:62432
name: abscisates
def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids." []
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([O-])=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7?" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-FEGZXCSJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62431

[Term]
id: CHEBI:62429
name: 2-trans-abscisate
def: "Any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid." []
synonym: "2-trans-abscisic acid anion" RELATED [ChEBI:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-WEYXYWBQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62432
relationship: is_conjugate_base_of CHEBI:62426

[Term]
id: CHEBI:62421
name: (S)-2-trans-abscisate
def: "A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid." []
synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-trans-abscisic acid(1-)" RELATED [ChEBI:]
synonym: "2-trans-(+)-ABA(1-)" RELATED [ChEBI:]
synonym: "(S)-2-trans-abscisate" EXACT [ChEBI:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18743
is_a: CHEBI:62429

[Term]
id: CHEBI:62433
name: (R)-2-trans-abscisate
def: "A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid." []
synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-XQFZKXHBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62429
relationship: is_conjugate_base_of CHEBI:18657

[Term]
id: CHEBI:62423
name: (2-hydroxyphenyl)acetate
def: "The monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3." []
synonym: "2-hydroxyphenylacetate" RELATED [ChEBI:]
synonym: "o-hydroxyphenylacetate" RELATED [MetaCyc:]
synonym: "(2-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxybenzeneacetic acid (1-)" RELATED [SUBMITTER:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28478
is_a: CHEBI:35757

[Term]
id: CHEBI:62448
name: indole-3-carboxylate
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid." []
synonym: "1H-indole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:24809

[Term]
id: CHEBI:62531
name: (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3." []
synonym: "(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" EXACT [UniProt:]
synonym: "(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLMLSUSAKZVFOA-UJURSFKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62528

[Term]
id: CHEBI:62522
name: 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate
def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3." []
synonym: "RHAMNOLIPID R-1" RELATED [SUBMITTER:]
synonym: "2-O-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate (1-)" RELATED [SUBMITTER:]
synonym: "L-rhamnosyl-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate(1-)" RELATED [ChEBI:]
synonym: "3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H57O13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/p-1/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCBUKWWQSZQDDI-SESCQDRSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62570

[Term]
id: CHEBI:520819
name: flufenamate
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid." []
synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-(trifluoromethyl)phenylamino)benzoate" RELATED [ChEBI:]
synonym: "C14H9F3NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:42638

[Term]
id: CHEBI:62641
name: perillate
def: "The monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3." []
synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "perillyl carboxylate" RELATED [SUBMITTER:]
synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylate" RELATED [SUBMITTER:]
synonym: "4-isopropenylcyclohex-1-enecarboxylate" RELATED [SUBMITTER:]
synonym: "C10H13O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(=CC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36999
is_a: CHEBI:35757

[Term]
id: CHEBI:62802
name: cis-heme d hydroxychlorin gamma-spirolactone(1-)
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone." []
synonym: "{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H31FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMYRFFHHXXPRDI-XCVPDAMTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:47459

[Term]
id: CHEBI:62809
name: trans-heme d hydroxychlorin gamma-spirolactone(1-)
def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone." []
synonym: "{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)" RELATED [ChEBI:]
synonym: "C34H31FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMYRFFHHXXPRDI-GFLYYBHISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62808

[Term]
id: CHEBI:62954
name: aminocyclopyrachlor(1-)
def: "The monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group." []
synonym: "6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(nc(C([O-])=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWAIHLIXESXTJL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:62952

[Term]
id: CHEBI:62932
name: mycophenolate
def: "The conjugate base of mycophenolic acid, a 2-benzofuran compound, along with further substitution at the 4-, 5-, 6- and 7-positions." []
synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19O6" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:168396
is_a: CHEBI:35757

[Term]
id: CHEBI:29749
name: ferulate
alt_id: CHEBI:11848
alt_id: CHEBI:24029
alt_id: CHEBI:14259
def: "A phenylpropanoid that has formula C10H9O4." []
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [ChEBI:]
synonym: "C10H9O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C([O-])=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004
is_a: CHEBI:35757
is_a: CHEBI:33853
relationship: is_conjugate_base_of CHEBI:17620

[Term]
id: CHEBI:63069
name: neurosporaxanthin(1-)
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3." []
synonym: "beta-apo-4'-carotenoate" RELATED [ChEBI:]
synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-apo-4'-carotenoic acid anion" RELATED [ChEBI:]
synonym: "neurosporaxanthin" RELATED [UniProt:]
synonym: "4'-apo-beta,psi-caroten-4'-oic acid anion" RELATED [ChEBI:]
synonym: "neurosporaxanthin anion" RELATED [ChEBI:]
synonym: "all-trans-neurosporaxanthin(1-)" RELATED [ChEBI:]
synonym: "4'-apo-beta,psi-caroten-4'-oate" RELATED [ChEBI:]
synonym: "4'-apo-beta-caroten-4'-oate" RELATED [ChEBI:]
synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate" RELATED [ChEBI:]
synonym: "4'-apo-beta-caroten-4'-oic acid anion" RELATED [ChEBI:]
synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid anion" RELATED [ChEBI:]
synonym: "C35H45O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGJYMKZYSUMAKJ-ZGMBEONKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:7540

[Term]
id: CHEBI:17536
name: allantoate
alt_id: CHEBI:13760
alt_id: CHEBI:22352
def: "An urea that has formula C4H7N4O4." []
synonym: "bis(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(aminocarbonyl)amino]acetate" RELATED [ChEBI:]
synonym: "diureidoacetate" RELATED [ChEBI:]
synonym: "C4H7N4O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(NC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30837

[Term]
id: CHEBI:63217
name: 5(S),8(R)-DiHODE(1-)
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3." []
synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxy-9,12-octadecadienoate" RELATED [UniProt:]
synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVXOCQUHJDKXHR-JFKQHRMJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:63216

[Term]
id: CHEBI:63239
name: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
def: "The monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." []
synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:]
synonym: "(10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [ChEBI:]
synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/C(CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-CUHSZNQNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:63238

[Term]
id: CHEBI:60962
name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration." []
synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:]
synonym: "9(S)-HPOT(1-)" RELATED [ChEBI:]
synonym: "(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoate" RELATED [ChEBI:]
synonym: "9(S)-HpOTrE(1-)" RELATED [ChEBI:]
synonym: "(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [KEGG COMPOUND:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-MEBVTJQTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:60961
is_a: CHEBI:63239

[Term]
id: CHEBI:63241
name: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre." []
synonym: "9(R)-HPOT(1-)" RELATED [ChEBI:]
synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:]
synonym: "(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoate" RELATED [ChEBI:]
synonym: "(9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate" RELATED [ChEBI:]
synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9(R)-HpOTrE(1-)" RELATED [ChEBI:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-RWUWUJKWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63239
relationship: is_conjugate_base_of CHEBI:63237

[Term]
id: CHEBI:35753
name: tricarboxylic acid anion
def: "Any anion of a tricarboxylic acid  formed by deprotonation of at least one carboxy group." []
synonym: "tricarboxylic acid anions" RELATED [ChEBI:]
synonym: "tricarboxylic acid anion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:27092
name: tricarboxylic acid trianion
synonym: "tricarboxylic acid trianions" RELATED [ChEBI:]
synonym: "tricarboxylate" RELATED [ChEBI:]
synonym: "tricarboxylates" RELATED [ChEBI:]
is_a: CHEBI:35753
is_a: CHEBI:38717

[Term]
id: CHEBI:22210
name: aconitate(3-)
def: "A tricarboxylic acid trianion that has formula C6H3O6." []
synonym: "prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:22211

[Term]
id: CHEBI:16383
name: cis-aconitate(3-)
alt_id: CHEBI:23306
alt_id: CHEBI:12798
def: "An aconitate(3-) that has formula C6H3O6." []
synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32805
is_a: CHEBI:22210

[Term]
id: CHEBI:15708
name: trans-aconitate(3-)
alt_id: CHEBI:12878
alt_id: CHEBI:27069
alt_id: CHEBI:46108
alt_id: CHEBI:12869
def: "An aconitate(3-) that has formula C6H3O6." []
synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACONITATE ION" RELATED [PDBeChem:]
synonym: "C6H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22210
relationship: is_conjugate_base_of CHEBI:32806

[Term]
id: CHEBI:16947
name: citrate(3-)
alt_id: CHEBI:13999
alt_id: CHEBI:23321
alt_id: CHEBI:42563
def: "A tricarboxylic acid trianion that has formula C6H5O7." []
synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus:]
synonym: "cit" RELATED [IUPAC:]
synonym: "cit(3-)" RELATED [ChEBI:]
synonym: "citrate" RELATED [UniProt:]
synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI:]
synonym: "2-hydroxytricarballylate" RELATED [ChEBI:]
synonym: "CITRATE ANION" RELATED [PDBeChem:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35808
is_a: CHEBI:27092

[Term]
id: CHEBI:15598
name: 2-methylcitrate(3-)
alt_id: CHEBI:19695
alt_id: CHEBI:19630
alt_id: CHEBI:11618
alt_id: CHEBI:11592
def: "A tricarboxylic acid trianion that has formula C7H7O7." []
synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylcitrate" RELATED [KEGG COMPOUND:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:30835

[Term]
id: CHEBI:10860
name: (2R,3S)-2-methylcitrate(3-)
def: "A 2-methylcitrate(3-) that has formula C7H7O7." []
synonym: "(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-methylcitrate" RELATED [UniProt:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-WVBDSBKLSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15598
relationship: is_conjugate_base_of CHEBI:30836

[Term]
id: CHEBI:30904
name: homoisocitrate(3-)
alt_id: CHEBI:24617
alt_id: CHEBI:19972
def: "A tricarboxylic acid trianion that has formula C7H7O7." []
synonym: "3-Carboxy-2-hydroxyadipate" RELATED [KEGG COMPOUND:]
synonym: "3-carboxy-2-hydroxyadipate" RELATED [UniProt:]
synonym: "1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Homoisocitrate" RELATED [KEGG COMPOUND:]
synonym: "1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoisocitrate" RELATED [ChEBI:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36455
is_a: CHEBI:27092

[Term]
id: CHEBI:15404
name: (-)-homoisocitrate(3-)
alt_id: CHEBI:10767
alt_id: CHEBI:18469
def: "A homoisocitrate(3-) that has formula C7H7O7." []
synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30904
relationship: is_conjugate_base_of CHEBI:30903

[Term]
id: CHEBI:15593
name: 3-oxalomalate(3-)
alt_id: CHEBI:20146
alt_id: CHEBI:11865
def: "A tricarboxylic acid trianion that has formula C6H3O8." []
synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O8" RELATED FORMULA [ChEBI:]
synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YILAUJBAPQXZGM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:30926

[Term]
id: CHEBI:23303
name: cis-5-carboxylatomethyl-2-oxohex-3-ene-1,6-dioate
is_a: CHEBI:27092

[Term]
id: CHEBI:16087
name: isocitrate(3-)
alt_id: CHEBI:14465
alt_id: CHEBI:24884
def: "A tricarboxylic acid trianion that has formula C6H5O7." []
synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxytricarballylate" RELATED [ChEBI:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:30887
relationship: is_conjugate_base_of CHEBI:36453

[Term]
id: CHEBI:15562
name: D-threo-isocitrate(3-)
alt_id: CHEBI:18510
alt_id: CHEBI:10827
def: "An isocitrate(3-) that has formula C6H5O7." []
synonym: "threo-Ds-isocitrate" RELATED [ChEBI:]
synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-isocitrate" RELATED [ChEBI:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:151

[Term]
id: CHEBI:15563
name: D-erythro-isocitrate(3-)
alt_id: CHEBI:10830
alt_id: CHEBI:18514
def: "An isocitrate(3-) that has formula C6H5O7." []
synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-DS-isocitrate" RELATED [IUBMB:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:160

[Term]
id: CHEBI:30897
name: L-erythro-isocitrate(3-)
def: "An isocitrate(3-) that has formula C6H5O7." []
synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:43291

[Term]
id: CHEBI:30896
name: L-threo-isocitrate(3-)
def: "An isocitrate(3-) that has formula C6H5O7." []
synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-FONMRSAGSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:30889

[Term]
id: CHEBI:29807
name: glycyrrhizinate(3-)
alt_id: CHEBI:24419
alt_id: CHEBI:14367
def: "A tricarboxylic acid trianion that has formula C42H59O16." []
synonym: "Glycyrrhizinate" RELATED [KEGG COMPOUND:]
synonym: "glycyrrhizin" RELATED [UniProt:]
synonym: "glycyrrhizin" RELATED [ChEBI:]
synonym: "C42H59O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:15939

[Term]
id: CHEBI:36457
name: homocitrate(3-)
alt_id: CHEBI:24608
alt_id: CHEBI:11593
def: "Tricarboxylate anion of homocitric acid." []
synonym: "Homocitrate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-carboxyadipate" RELATED [ChEBI:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:36458

[Term]
id: CHEBI:37388
name: HP-DO3A(3-)
synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:37387

[Term]
id: CHEBI:12113
name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)
def: "A tricarboxylic acid trianion that has formula C8H5O7." []
synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:47959

[Term]
id: CHEBI:15376
name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)
alt_id: CHEBI:10741
alt_id: CHEBI:27028
alt_id: CHEBI:20554
def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." []
synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans,cis-5-carboxylatomethyl-2-hydroxymuconate" RELATED [UM-BBD:]
synonym: "C8H5O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-AGRHYVPTSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2040
is_a: CHEBI:12113

[Term]
id: CHEBI:47961
name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)
def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." []
synonym: "(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C/C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-IKENXXAYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12113
relationship: is_conjugate_base_of CHEBI:47960

[Term]
id: CHEBI:33059
name: benzene-1,3,5-tricarboxylate(3-)
def: "A tricarboxylic acid trianion that has formula C9H3O6." []
synonym: "benzene-1,3,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:33060

[Term]
id: CHEBI:58442
name: pyrroloquinoline quinone(3-)
def: "Trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups." []
synonym: "pyrroloquinoline quinone trianion" RELATED [ChEBI:]
synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrroloquinoline quinone" RELATED [UniProt:]
synonym: "C14H3N2O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18315
is_a: CHEBI:27092
is_a: CHEBI:36141
is_a: CHEBI:50918

[Term]
id: CHEBI:58459
name: pyrroloquinoline quinol(3-)
def: "Trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups." []
synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrroloquinoline quinol trianion" RELATED [ChEBI:]
synonym: "C14H5N2O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZMUBZJJJKIXKV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18356
is_a: CHEBI:27092
is_a: CHEBI:50918

[Term]
id: CHEBI:58487
name: 2'-deoxymugineate
def: "Conjugate base of 2'-deoxymugineic acid." []
synonym: "(2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19N2O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUZKLRTTYZOCSD-CIUDSAMLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19274
is_a: CHEBI:27092
is_a: CHEBI:35238

[Term]
id: CHEBI:58505
name: mugineate(2-)
def: "Dianionic form of mugineic acid." []
synonym: "(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJRGEVKCJPPZIT-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:25426
is_a: CHEBI:27092
is_a: CHEBI:35238

[Term]
id: CHEBI:58763
name: N-(3-carboxylatopropanoyl)-L-glutamate(3-)
def: "Trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups." []
synonym: "N-(3-carboxylatopropanoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCNBNOQGFSXOML-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:48957

[Term]
id: CHEBI:57429
name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
def: "Tricarboxylate anion of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid." []
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHKPKXCSHMJWCF-WVBDSBKLSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:15607

[Term]
id: CHEBI:57430
name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
def: "Tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid." []
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S)-1-decyl-2-hydroxypropane-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "C16H25O7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQIHPEKINXOMBM-WBMJQRKESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15608
is_a: CHEBI:27092

[Term]
id: CHEBI:57435
name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
def: "Tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid." []
synonym: "(1S,2S)-1-decyl-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:]
synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27O7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFOFNCNFUGQWTO-DYVFJYSZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15615
is_a: CHEBI:27092

[Term]
id: CHEBI:58818
name: (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate
def: "Tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid." []
synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT [ChEBI:]
synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYCATPIYKOARSZ-OAIFWDMCSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50271
is_a: CHEBI:27092

[Term]
id: CHEBI:58853
name: (2S,3S)-2-methylcitrate(3-)
def: "Trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid." []
synonym: "(1S,2S)-2-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "3-C-carboxylato-2,4-dideoxy-4-methyl-D-erythro-pentarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50948
is_a: CHEBI:27092

[Term]
id: CHEBI:58884
name: (2R)-homocitrate(3-)
def: "Tricarboxylate anion of (2R)-homocitric acid." []
synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52222
is_a: CHEBI:27092

[Term]
id: CHEBI:57471
name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate
def: "Trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups." []
synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C(/CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODTDYYZJDQGKQT-NSCUHMNNSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15668
is_a: CHEBI:27092

[Term]
id: CHEBI:57496
name: 3-carboxy-cis,cis-muconate(3-)
def: "Trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions." []
synonym: "3-carboxy-cis,cis-muconate trianion" RELATED [ChEBI:]
synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJOVGYUGXHIVAY-BXTBVDPRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15749
is_a: CHEBI:27092

[Term]
id: CHEBI:58931
name: oxalatosuccinate(3-)
def: "Tricarboxylate anion of oxalosuccinic acid." []
synonym: "1-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7815
is_a: CHEBI:27092

[Term]
id: CHEBI:58915
name: (2E)-but-2-ene-1,2,3-tricarboxylate
def: "Tricarboxylate anion of of (2E)-but-2-ene-1,2,3-tricarboxylic acid." []
synonym: "trans-2-methylaconitate" RELATED [ChEBI:]
synonym: "(2E)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "C7H5O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C([O-])=O)=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ONEGZZNKSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55353
is_a: CHEBI:27092

[Term]
id: CHEBI:57568
name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate
def: "Tricarboxylate anion of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid." []
synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate trianion" RELATED [ChEBI:]
synonym: "C8H5O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(\\C=C\\C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGVLEMQINVDLH-OWOJBTEDSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:47963

[Term]
id: CHEBI:57663
name: 2-caffeoylisocitrate(3-)
def: "Tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3." []
synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-caffeoylisocitrate trianion" RELATED [ChEBI:]
synonym: "C15H11O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(\\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYSQDMNDMYECNZ-RQOWECAXSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16166
is_a: CHEBI:27092

[Term]
id: CHEBI:58396
name: aerobactinate(3-)
def: "A tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3." []
synonym: "N(2),N(2)'-(3-carboxylato-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysinate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aerobactin" RELATED [UniProt:]
synonym: "aerobactinate trianion" RELATED [ChEBI:]
synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate" RELATED [ChEBI:]
synonym: "C22H33N4O13" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18157
is_a: CHEBI:27092

[Term]
id: CHEBI:57713
name: 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-)
def: "Tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3." []
synonym: "3-(2-carboxylatoethenyl)-cis,cis-muconate trianion" RELATED [ChEBI:]
synonym: "(2Z,5Z)-4-(carboxylatomethylidene)hepta-2,5-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H5O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(=CC([O-])=O)/C=C\\C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKDXBDTUVVLFQV-CCAGOZQPSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16281
is_a: CHEBI:27092

[Term]
id: CHEBI:57732
name: 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)
def: "Tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3." []
synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxylato-2-hydroxyhexa-2,4-dienedioate trianion" RELATED [ChEBI:]
synonym: "C7H3O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-QEFWFIIXSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16321
is_a: CHEBI:27092

[Term]
id: CHEBI:57872
name: (Z)-but-2-ene-1,2,3-tricarboxylate
def: "Tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3." []
synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "C7H5O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16717
is_a: CHEBI:27092

[Term]
id: CHEBI:57992
name: 2-(carboxylatomethoxy)succinate(3-)
def: "Tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3." []
synonym: "2-(carboxylatomethoxy)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(carboxylatomethoxy)succinate" RELATED [ChEBI:]
synonym: "2-(carboxylatomethoxy)butanedioate trianion" RELATED [ChEBI:]
synonym: "2-(carboxylatomethoxy)butanedioate(3-)" RELATED [ChEBI:]
synonym: "2-(carboxylatomethoxy)succinate trianion" RELATED [ChEBI:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIOXZGOUEYHNBF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17040
is_a: CHEBI:27092

[Term]
id: CHEBI:58075
name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate
def: "The tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3." []
synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5O8" RELATED FORMULA [ChEBI:]
synonym: "OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQMCNDRMPZBEOD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17250
is_a: CHEBI:27092

[Term]
id: CHEBI:58114
name: 2-carboxylato-cis,cis-muconate(3-)
def: "Tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3." []
synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxylato-cis,cis-muconate" RELATED [ChEBI:]
synonym: "2-carboxylato-cis,cis-muconate trianion" RELATED [ChEBI:]
synonym: "C7H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C=C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLUDRBHRUDRZJZ-IWQZZHSRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17344
is_a: CHEBI:27092

[Term]
id: CHEBI:58142
name: 4-carboxy-2-hydroxy-cis,cis-muconate(3-)
def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3." []
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [UniProt:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate trianion" RELATED [ChEBI:]
synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-DXLKSGPOSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17424
is_a: CHEBI:27092

[Term]
id: CHEBI:58174
name: but-1-ene-1,2,4-tricarboxylate
def: "Tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3." []
synonym: "but-1-ene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:]
synonym: "cis-homoaconitate" RELATED [ChEBI:]
synonym: "cis-homoaconitate(3-)" RELATED [ChEBI:]
synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-homoaconitate trianion" RELATED [ChEBI:]
synonym: "C7H5O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJYPZFUWWJSAKC-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17516
is_a: CHEBI:27092

[Term]
id: CHEBI:61471
name: (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)
def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid." []
synonym: "(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [UniProt:]
synonym: "(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" RELATED [ChEBI:]
synonym: "(Z,E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)" RELATED [ChEBI:]
synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:]
synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate(3-)" RELATED [ChEBI:]
synonym: "(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate" RELATED [ChEBI:]
synonym: "C7H3O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C/C(=C\\C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-NAOWAUKJSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:61493

[Term]
id: CHEBI:61938
name: gamma-carboxy-L-glutamic acid zwitterion(2-)
def: "A tricarboxylic acid trianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-." []
synonym: "(3S)-3-ammoniopropane-1,1,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-ammonio-1,1,3-propanetricarboxylate" RELATED [ChEBI:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:61936
is_a: CHEBI:35274

[Term]
id: CHEBI:62517
name: tricarballylate
def: "A tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid." []
synonym: "propane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tricarballylic acid(3-)" RELATED [ChEBI:]
synonym: "1,2,3-propanetricarboxylate" RELATED [ChEBI:]
synonym: "tricarballylate" EXACT [UniProt:]
synonym: "C6H5O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:45969

[Term]
id: CHEBI:25548
name: nitrilotriacetate(3-)
def: "A NTA that has formula C6H6NO6." []
synonym: "nitrilotriacetic acid ion(3-)" RELATED [ChemIDplus:]
synonym: "2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilotriacetate" RELATED [UniProt:]
synonym: "nitrilotriacetate" RELATED [UM-BBD:]
synonym: "nta(3-)" RELATED [IUPAC:]
synonym: "C6H6NO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39054
relationship: is_conjugate_base_of CHEBI:39056
is_a: CHEBI:27092

[Term]
id: CHEBI:36299
name: tricarboxylic acid monoanion
synonym: "tricarboxylic acid monoanions" RELATED [ChEBI:]
is_a: CHEBI:35753

[Term]
id: CHEBI:35804
name: citrate(1-)
synonym: "H2cit" RELATED [IUPAC:]
synonym: "H2cit(-)" RELATED [ChEBI:]
synonym: "dihydrogen citrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30769
relationship: is_conjugate_acid_of CHEBI:35808
is_a: CHEBI:36299

[Term]
id: CHEBI:35802
name: 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
def: "A citrate(1-) that has formula C6H7O7." []
synonym: "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35804
relationship: is_conjugate_acid_of CHEBI:35809

[Term]
id: CHEBI:35806
name: 3,4-dicarboxy-3-hydroxybutanoate
def: "A citrate(1-) that has formula C6H7O7." []
synonym: "3,4-dicarboxy-3-hydroxybutanoate" EXACT [ChEBI:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35804
relationship: is_conjugate_acid_of CHEBI:35810
relationship: is_conjugate_acid_of CHEBI:35809

[Term]
id: CHEBI:36454
name: isocitrate(1-)
def: "A tricarboxylic acid monoanion that has formula C6H7O7." []
synonym: "dihydrogen isocitrate" RELATED [ChEBI:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36299
relationship: is_conjugate_acid_of CHEBI:36453
relationship: is_conjugate_base_of CHEBI:30887

[Term]
id: CHEBI:36456
name: homoisocitrate(1-)
def: "A tricarboxylic acid monoanion that has formula C7H9O7." []
synonym: "dihydrogen homoisocitrate" RELATED [ChEBI:]
synonym: "dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29094
is_a: CHEBI:36299
relationship: is_conjugate_acid_of CHEBI:36455

[Term]
id: CHEBI:36459
name: homocitrate(1-)
synonym: "C7H9O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17852
is_a: CHEBI:36299
relationship: is_conjugate_acid_of CHEBI:36458

[Term]
id: CHEBI:33061
name: benzene-1,3,5-tricarboxylate(1-)
def: "A tricarboxylic acid monoanion that has formula C9H5O6." []
synonym: "3,5-dicarboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H5O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36299
relationship: is_conjugate_base_of CHEBI:46032
relationship: is_conjugate_acid_of CHEBI:33060

[Term]
id: CHEBI:62921
name: (S,S,S)-nicotianamine monoanion
def: "The tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH." []
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate" RELATED [IUPAC:]
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N3O6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17721
is_a: CHEBI:36299

[Term]
id: CHEBI:39053
name: nitrilotriacetate(1-)
def: "A NTA that has formula C6H8NO6." []
synonym: "H2nta(-)" RELATED [IUPAC:]
synonym: "dihydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[bis(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39054
relationship: is_conjugate_base_of CHEBI:44557
relationship: is_conjugate_acid_of CHEBI:39056
is_a: CHEBI:36299

[Term]
id: CHEBI:36300
name: tricarboxylic acid dianion
synonym: "tricarboxylic acid dianions" RELATED [ChEBI:]
is_a: CHEBI:35753

[Term]
id: CHEBI:35808
name: citrate(2-)
synonym: "Hcit" RELATED [IUPAC:]
synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcit(2-)" RELATED [ChEBI:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35804
relationship: is_conjugate_acid_of CHEBI:16947
is_a: CHEBI:36300

[Term]
id: CHEBI:35809
name: 2-(carboxymethyl)-2-hydroxysuccinate
def: "A citrate(2-) that has formula C6H6O7." []
synonym: "2-(carboxymethyl)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35808
relationship: is_conjugate_base_of CHEBI:35802
relationship: is_conjugate_base_of CHEBI:35806

[Term]
id: CHEBI:35810
name: 3-carboxy-3-hydroxypentanedioate
def: "A citrate(2-) that has formula C6H6O7." []
synonym: "3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35808
relationship: is_conjugate_base_of CHEBI:35806

[Term]
id: CHEBI:36453
name: isocitrate(2-)
def: "A tricarboxylic acid dianion that has formula C6H6O7." []
synonym: "hydrogen isocitrate" RELATED [ChEBI:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36300
relationship: is_conjugate_acid_of CHEBI:16087
relationship: is_conjugate_base_of CHEBI:36454

[Term]
id: CHEBI:36455
name: homoisocitrate(2-)
def: "A tricarboxylic acid dianion that has formula C7H8O7." []
synonym: "hydrogen homoisocitrate" RELATED [ChEBI:]
synonym: "hydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36300
relationship: is_conjugate_acid_of CHEBI:30904
relationship: is_conjugate_base_of CHEBI:36456

[Term]
id: CHEBI:36458
name: homocitrate(2-)
synonym: "C7H8O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36300
relationship: is_conjugate_base_of CHEBI:36459
relationship: is_conjugate_acid_of CHEBI:36457

[Term]
id: CHEBI:33060
name: benzene-1,3,5-tricarboxylate(2-)
def: "A tricarboxylic acid dianion that has formula C9H4O6." []
synonym: "5-carboxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-carboxyisophthalate" RELATED [IUPAC:]
synonym: "C9H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36300
relationship: is_conjugate_base_of CHEBI:33061
relationship: is_conjugate_acid_of CHEBI:33059

[Term]
id: CHEBI:58684
name: 3-epi-3-hydroxy-2'-deoxymugineate
def: "Conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid." []
synonym: "(2S,3S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]aziniumyl}propyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQYFTKWTXJZWBK-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38159
is_a: CHEBI:36300

[Term]
id: CHEBI:58778
name: 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate
def: "Dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid." []
synonym: "6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12N2O8" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMYDVEVERVKIFT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49081
is_a: CHEBI:36300

[Term]
id: CHEBI:57556
name: S-(3-carboxylatopropanoyl)glutathionate(2-)
def: "Dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group." []
synonym: "S-(3-carboxylatopropanoyl)glutathionate dianion" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(3-carboxylatopropanoyl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19N3O9S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEWPGJBJGGBRQM-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36300
relationship: is_conjugate_base_of CHEBI:15892

[Term]
id: CHEBI:39056
name: nitrilotriacetate(2-)
synonym: "hydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hnta(2-)" RELATED [IUPAC:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39054
relationship: is_conjugate_acid_of CHEBI:25548
relationship: is_conjugate_base_of CHEBI:39053
is_a: CHEBI:36300

[Term]
id: CHEBI:39055
name: 2,2'-[(carboxymethyl)imino]diacetate
def: "A nitrilotriacetate(2-) that has formula C6H7NO6." []
synonym: "2,2'-[(carboxymethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(carboxymethyl)imino]diacetate" RELATED [ChEBI:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39056

[Term]
id: CHEBI:39057
name: 2,2',2''-ammoniotriacetate
def: "A nitrilotriacetate(2-) that has formula C6H7NO6." []
synonym: "2,2',2''-ammoniotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](CC([O-])=O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39056

[Term]
id: CHEBI:52869
name: magnesium green(5-)
def: "A tricarboxylic acid anion that has formula C33H17Cl2N2O13." []
synonym: "magnesium green anion" RELATED [ChEBI:]
synonym: "2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H17Cl2N2O13" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMJJHLJWFYINGG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35753

[Term]
id: CHEBI:58685
name: 3''-deamino-3''-oxonicotianaminium(1-)
def: "Conjugate base of 3''-deamino-3''-oxonicotianamine." []
synonym: "(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSBHIGYNXQIUQY-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38160
is_a: CHEBI:35753

[Term]
id: CHEBI:57922
name: coenzyme gamma-F420-2(5-)
def: "The penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2." []
synonym: "coenzyme F420" RELATED [UniProt:]
synonym: "coenzyme gamma-F420-2 penta-anion" RELATED [ChEBI:]
synonym: "C29H31N5O18P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEUZRXRCQLIWPE-NALJQGANSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16848
is_a: CHEBI:59535
is_a: CHEBI:26554
is_a: CHEBI:35753
is_a: CHEBI:58944

[Term]
id: CHEBI:59541
name: coenzyme gamma-F420-2(4-)
def: "The tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2." []
synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-F420-2(4-)" RELATED [ChEBI:]
synonym: "C29H32N5O18P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEHSZWRGPHDXJO-NALJQGANSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35753
is_a: CHEBI:58944
is_a: CHEBI:26554
is_a: CHEBI:59535
relationship: is_conjugate_base_of CHEBI:16848

[Term]
id: CHEBI:57472
name: (N(omega)-L-arginino)succinate(1-)
def: "Conjugate base of (N(omega)-L-arginino)succinic acid." []
synonym: "2-{[{[(4S)-4-ammonio-4-carboxylatobutyl]amino}(iminio)methyl]amino}succinate" RELATED [ChEBI:]
synonym: "2-{[{[(4S)-4-azaniumyl-4-carboxylatobutyl]amino}(iminiumyl)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17N4O6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDZOASGQNOPSCU-ZBHICJROSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35753
relationship: is_conjugate_base_of CHEBI:15682

[Term]
id: CHEBI:59924
name: 5,6,7,8-tetrahydrosarcinapterin(4-)
def: "Tetraanion of 5,6,7,8-tetrahydrosarcinapterin arising from deprotonation of the carboxylic acid and phosphate functions; major species at pH 7.3." []
synonym: "5,6,7,8-tetrahydrosarcinapterin tetraanion" RELATED [ChEBI:]
synonym: "1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6,7,8-tetrahydrosarcinapterin" RELATED [UniProt:]
synonym: "C35H48N7O19P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOMRFGVDYQUXCH-HXBMNFMZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59345
is_a: CHEBI:35753

[Term]
id: CHEBI:57951
name: L-saccharopinate(1-)
def: "The conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3." []
synonym: "L-saccharopinate" RELATED [ChEBI:]
synonym: "(2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-saccharopinate anion" RELATED [ChEBI:]
synonym: "C11H19N2O6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
is_a: CHEBI:35753
relationship: is_conjugate_base_of CHEBI:16927

[Term]
id: CHEBI:58488
name: 3-epi-3-hydroxymugineate(2-)
def: "A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid." []
synonym: "(2S,3S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N2O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-LJASKYJCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20013
is_a: CHEBI:35753

[Term]
id: CHEBI:57530
name: 1,5-dihydrocoenzyme F420(4-)
def: "Tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions." []
synonym: "1,5-dihydrocoenzyme F420 tetracation" RELATED [ChEBI:]
synonym: "reduced coenzyme F420" RELATED [UniProt:]
synonym: "C29H34N5O18P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXPYGZIWHPPILV-NALJQGANSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15823
is_a: CHEBI:35753

[Term]
id: CHEBI:35754
name: tetracarboxylic acid anion
def: "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups." []
synonym: "tetracarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:33027
name: atta(4-)
def: "A tetracarboxylic acid anion that has formula C39H29N5O8." []
synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" RELATED [IUPAC:]
synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H29N5O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOFLZRMKTMLSMH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33024
is_a: CHEBI:35754

[Term]
id: CHEBI:33025
name: [Eu(atta)](-)
def: "An europium coordination entity that has formula C39H29EuN5O8." []
synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(III)" RELATED [IUPAC:]
synonym: "ATTA-Eu(3+)" RELATED [ChEBI:]
synonym: "C39H29EuN5O8" RELATED FORMULA [ChEBI:]
synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKEOPFHYBLEOQI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37268

[Term]
id: CHEBI:37593
name: ep-atta(4-)
def: "A tetracarboxylic acid anion that has formula C39H29N5O10." []
synonym: "2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H29N5O10" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSUMREQLPRTMLX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35754

[Term]
id: CHEBI:33026
name: [Eu(ep-atta)](-)
def: "An europium coordination entity that has formula C39H29EuN5O10." []
synonym: "EP-ATTA-Eu(3+)" RELATED [ChEBI:]
synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(III)" RELATED [IUPAC:]
synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H29EuN5O10" RELATED FORMULA [ChEBI:]
synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H33N5O10.Eu/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52;/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVXQADGLILEQMF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37268

[Term]
id: CHEBI:30741
name: ethylene glycol bis(2-aminoethyl)tetraacetate
def: "A tetracarboxylic acid anion that has formula C14H20N2O10." []
synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetate" RELATED [ChEBI:]
synonym: "egta" RELATED [IUPAC:]
synonym: "C14H20N2O10" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEFVIWRASFVYLL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35754

[Term]
id: CHEBI:59539
name: coenzyme alpha-F420-3(5-)
def: "The penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3." []
synonym: "coenzyme alpha-F420-3 penta-anion" RELATED [ChEBI:]
synonym: "alpha-F420-3 penta-anion" RELATED [ChEBI:]
synonym: "alpha-F420-3(5-)" RELATED [ChEBI:]
synonym: "C34H38N6O21P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHDAXCLOUDHUAA-LROHGRLLSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58944
is_a: CHEBI:26554
is_a: CHEBI:59535
relationship: is_conjugate_base_of CHEBI:59537
is_a: CHEBI:35754
relationship: is_conjugate_acid_of CHEBI:59923

[Term]
id: CHEBI:59923
name: coenzyme alpha-F420-3(6-)
def: "The hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." []
synonym: "coenzyme alpha-F420-3 hexaanion" RELATED [ChEBI:]
synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-F420-3 hexaanion" RELATED [ChEBI:]
synonym: "alpha-F420-3(6-)" RELATED [ChEBI:]
synonym: "C34H37N6O21P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFMKQXORIIBSKL-LROHGRLLSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59539
is_a: CHEBI:26554
is_a: CHEBI:35754

[Term]
id: CHEBI:60342
name: dipyrromethane cofactor(4-)
def: "Tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3." []
synonym: "3,8-bis(carboxylatomethyl)-9-methyldipyrromethane-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipyrromethane cofactor tetraanion" RELATED [ChEBI:]
synonym: "dipyrromethane cofactor" RELATED [UniProt:]
synonym: "dipyrromethane cofactor tetracarboxylate" RELATED [ChEBI:]
synonym: "3,8-bis(carboxylatomethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCAXMKQKEYTFDM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:42121
is_a: CHEBI:35754

[Term]
id: CHEBI:60549
name: ferroheme d1(4-)
def: "A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3." []
synonym: "ferroheme d1 tetraanion" RELATED [ChEBI:]
synonym: "[(2E)-3-[(7R,12R)-18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(6-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "haem d1(4-)" RELATED [ChEBI:]
synonym: "{3-[18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(6-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme d1" RELATED [UniProt:]
synonym: "ferroheme d1 tetracarboxylate" RELATED [ChEBI:]
synonym: "C34H26FeN4O10" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC([O-])=O)c2C=c3c(\\C=C\\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b8-6+;/t33-,34-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTCKFKAUGWIMPJ-FSQDTXDGSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
is_a: CHEBI:35754
relationship: is_conjugate_base_of CHEBI:61147

[Term]
id: CHEBI:61346
name: achromobactin
def: "A citrate siderophore possessing four carboxylate groups suitable for iron coordination." []
synonym: "1-[1-carboxylato-3-({(3R)-3-carboxylato-5-[2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]-3-hydroxy-5-oxopentanoyl}amino)propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H25N3O16" RELATED FORMULA [ChEBI:]
synonym: "O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIVPNYWQBCSFIL-MAVSXWESSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35754

[Term]
id: CHEBI:61892
name: dipyrrolylmethanemethyl-L-cysteine residue(4-)
def: "A tetracarboxylic acid anion that results from the removal of a proton from all four carboxylic acid groups of dipyrrolylmethanemethyl-L-cysteine residue. Major species at pH 7.3." []
synonym: "dipyrrolylmethyl-L-cysteine residue(4-)" RELATED [ChEBI:]
synonym: "pyrromethane cofactor(4-)" RELATED [ChEBI:]
synonym: "dipyrrolylmethyl-L-cysteine(4-)" RELATED [ChEBI:]
synonym: "dipyrromethane cofactor(4-)" RELATED [ChEBI:]
synonym: "dipyrrole cofactor(4-)" RELATED [ChEBI:]
synonym: "C23H24N4O9S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35754
relationship: is_conjugate_base_of CHEBI:23842

[Term]
id: CHEBI:62554
name: fumonisin B1(3-)
def: "A tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3." []
synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-ammonio-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fumonisin B1" RELATED [UniProt:]
synonym: "C34H56NO15" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVBUBMSSQKOIBE-DSLOAKGESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38221
is_a: CHEBI:35274
is_a: CHEBI:35754

[Term]
id: CHEBI:63131
name: EDTA(3-)
synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35754
relationship: is_conjugate_base_of CHEBI:42191

[Term]
id: CHEBI:35755
name: pentacarboxylic acid anion
def: "A carboxylic acid anion formed by deprotonation of at least one of the five carboxy groups of any pentacarboxylic acid." []
synonym: "pentacarboxylic acid anions" RELATED [ChEBI:]
synonym: "pentacarboxylic acid anion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:35752
name: pentetate(3-)
def: "A pentacarboxylic acid anion that has formula C14H20N3O10." []
synonym: "H2dtpa" RELATED [IUPAC:]
synonym: "dihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:]
synonym: "H2dtpa(3-)" RELATED [ChEBI:]
synonym: "(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35760
relationship: is_conjugate_base_of CHEBI:35762
is_a: CHEBI:35755

[Term]
id: CHEBI:35745
name: pentetate(5-)
def: "A pentacarboxylic acid anion that has formula C14H18N3O10." []
synonym: "dtpa(5-)" RELATED [ChEBI:]
synonym: "dtpa" RELATED [IUPAC:]
synonym: "diethylenetriaminepentaacetate" RELATED [IUPAC:]
synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" RELATED [ChemIDplus:]
synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetate" RELATED [ChEBI:]
synonym: "C14H18N3O10" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35760
is_a: CHEBI:35755

[Term]
id: CHEBI:35760
name: pentetate(4-)
def: "A pentacarboxylic acid anion that has formula C14H19N3O10." []
synonym: "hydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:]
synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hdtpa(4-)" RELATED [ChEBI:]
synonym: "Hdtpa" RELATED [IUPAC:]
synonym: "C14H19N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35745
relationship: is_conjugate_base_of CHEBI:35752
is_a: CHEBI:35755

[Term]
id: CHEBI:35762
name: pentetate(2-)
def: "A pentacarboxylic acid anion that has formula C14H21N3O10." []
synonym: "H3dtpa" RELATED [IUPAC:]
synonym: "trihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:]
synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)azanediyl]})diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3dtpa(2-)" RELATED [ChEBI:]
synonym: "C14H21N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35752
relationship: is_conjugate_base_of CHEBI:35764
is_a: CHEBI:35755

[Term]
id: CHEBI:35764
name: pentetate(1-)
def: "A pentacarboxylic acid anion that has formula C14H22N3O10." []
synonym: "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4dtpa(-)" RELATED [ChEBI:]
synonym: "H4dtpa" RELATED [IUPAC:]
synonym: "tetrahydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:]
synonym: "C14H22N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35762
relationship: is_conjugate_base_of CHEBI:35739
is_a: CHEBI:35755

[Term]
id: CHEBI:52860
name: fura-2(5-)
def: "The anionic form of fura-2 dye." []
synonym: "2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)-1-benzofuran-2-yl}-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H22N3O14" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVJCYCPBVCOZGZ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:35755

[Term]
id: CHEBI:58503
name: adenosylcob(III)yrinate a,c-diamide(4-)
def: "Conjugate base of adenosylcob(III)yrinic acid a,c-diamide." []
synonym: "C55H68CoN11O15" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCNLJCZKGHKJGF-NQYRMHKHSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2482
is_a: CHEBI:35755

[Term]
id: CHEBI:60540
name: coenzyme F430(5-)
def: "The penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430." []
synonym: "factor F430(5-)" RELATED [ChEBI:]
synonym: "coenzyme F430 penta-anion" RELATED [ChEBI:]
synonym: "F(430) penta-anion" RELATED [ChEBI:]
synonym: "factor F430 penta-anion" RELATED [ChEBI:]
synonym: "C42H46N6NiO13" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C(\\C=C3\\[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)\\C(N3[Ni])=C3C(=O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C/35)=N4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSIZETLYBMWYQA-SXMZNAGASA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35755
relationship: is_conjugate_base_of CHEBI:28265

[Term]
id: CHEBI:35903
name: oxo carboxylic acid anion
def: "Any carboxylic acid anion containing at least one oxo group." []
synonym: "oxo carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:37022
name: amino-acid anion
synonym: "amino-acid anion" EXACT [ChEBI:]
synonym: "amino acid anions" RELATED [ChEBI:]
synonym: "amino-acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:35352

[Term]
id: CHEBI:33558
name: alpha-amino-acid anion
synonym: "alpha-amino acid anions" RELATED [ChEBI:]
synonym: "alpha-amino-acid anion" EXACT [ChEBI:]
synonym: "alpha-amino-acid anions" RELATED [ChEBI:]
is_a: CHEBI:37022

[Term]
id: CHEBI:32439
name: alaninate
def: "An alpha-amino-acid anion that has formula C3H6NO2." []
synonym: "2-aminopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alaninate" EXACT [JCBN:]
synonym: "alanine anion" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16449

[Term]
id: CHEBI:32431
name: L-alaninate
def: "An alaninate that has formula C3H6NO2." []
synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-aminopropanoate" RELATED [IUPAC:]
synonym: "L-alanine anion" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32439
relationship: is_conjugate_base_of CHEBI:16977
is_a: CHEBI:59814

[Term]
id: CHEBI:32435
name: D-alaninate
def: "An alaninate that has formula C3H6NO2." []
synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC:]
synonym: "D-alanine anion" RELATED [JCBN:]
synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32439
relationship: is_conjugate_base_of CHEBI:15570

[Term]
id: CHEBI:49983
name: 3-aminoalaninate
def: "An alpha-amino-acid anion that has formula C3H7N2O2." []
synonym: "3-aminoalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18383

[Term]
id: CHEBI:32456
name: cysteinate(1-)
def: "An alpha-amino-acid anion that has formula C3H6NO2S." []
synonym: "2-amino-3-sulfanylpropanoate" RELATED [IUPAC:]
synonym: "cys(-)" RELATED [IUPAC:]
synonym: "cysteinate(1-)" EXACT [JCBN:]
synonym: "cysteine monoanion" RELATED [JCBN:]
synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15356
relationship: is_conjugate_acid_of CHEBI:32457
relationship: is_conjugate_base_of CHEBI:35237

[Term]
id: CHEBI:32442
name: L-cysteinate(1-)
def: "A cysteinate(1-) that has formula C3H6NO2S." []
synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:]
synonym: "L-cysteine anion" RELATED [NIST Chemistry WebBook:]
synonym: "L-cysteinate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "L-cysteine monoanion" RELATED [JCBN:]
synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32456
relationship: is_conjugate_acid_of CHEBI:32443
relationship: is_conjugate_base_of CHEBI:17561
relationship: is_conjugate_base_of CHEBI:35235
is_a: CHEBI:59814

[Term]
id: CHEBI:32449
name: D-cysteinate(1-)
def: "A cysteinate(1-) that has formula C3H6NO2S." []
synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cysteine monoanion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:]
synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "D-cysteinate(1-)" EXACT [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32456
relationship: is_conjugate_acid_of CHEBI:32450
relationship: is_conjugate_base_of CHEBI:16375
relationship: is_conjugate_base_of CHEBI:35236

[Term]
id: CHEBI:32457
name: cysteinate(2-)
def: "An alpha-amino-acid anion that has formula C3H5NO2S." []
synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cysteinate(2-)" EXACT [JCBN:]
synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC:]
synonym: "cysteine dianion" RELATED [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(C[S-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:32456

[Term]
id: CHEBI:32443
name: L-cysteinate(2-)
def: "A cysteinate(2-) that has formula C3H5NO2S." []
synonym: "L-cysteinate(2-)" EXACT [JCBN:]
synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:]
synonym: "L-cysteine dianion" RELATED [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32457
relationship: is_conjugate_base_of CHEBI:32442

[Term]
id: CHEBI:32450
name: D-cysteinate(2-)
def: "A cysteinate(2-) that has formula C3H5NO2S." []
synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cysteine dianion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:]
synonym: "D-cysteinate(2-)" EXACT [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32457
relationship: is_conjugate_base_of CHEBI:32449

[Term]
id: CHEBI:32461
name: cysteinate residue
synonym: "cysteinate residue" EXACT [JCBN:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32460
is_a: CHEBI:35416

[Term]
id: CHEBI:29963
name: D-cysteinate residue
synonym: "D-cysteinate residue" EXACT [JCBN:]
synonym: "D-Cys(-)" RELATED [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32461
relationship: is_conjugate_base_of CHEBI:29951

[Term]
id: CHEBI:29964
name: L-cysteinate residue
synonym: "L-cysteinate residue" EXACT [JCBN:]
synonym: "Cys(-)" RELATED [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32461
relationship: is_conjugate_base_of CHEBI:29950
is_a: CHEBI:33726

[Term]
id: CHEBI:35391
name: aspartate(1-)
alt_id: CHEBI:22659
alt_id: CHEBI:29992
def: "An alpha-amino-acid anion that has formula C4H6NO4." []
synonym: "2-ammoniosuccinate" RELATED [ChEBI:]
synonym: "2-ammoniobutanedioate" RELATED [IUPAC:]
synonym: "aspartate(1-)" EXACT [JCBN:]
synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic acid monoanion" RELATED [JCBN:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:22660
relationship: is_conjugate_acid_of CHEBI:29995

[Term]
id: CHEBI:32471
name: aspartate residue
synonym: "aspartate residue" EXACT [JCBN:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32470
is_a: CHEBI:35416

[Term]
id: CHEBI:29962
name: D-aspartate residue
synonym: "D-aspartate residue" EXACT [JCBN:]
synonym: "D-Asp(-)" RELATED [ChEBI:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32471
relationship: is_conjugate_base_of CHEBI:48094

[Term]
id: CHEBI:29961
name: L-aspartate residue
synonym: "Asp(-)" RELATED [ChEBI:]
synonym: "L-aspartate residue" EXACT [JCBN:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
relationship: is_conjugate_base_of CHEBI:29958
is_a: CHEBI:32471

[Term]
id: CHEBI:29990
name: D-aspartate(1-)
alt_id: CHEBI:20919
alt_id: CHEBI:12918
def: "An aspartate(1-) that has formula C4H6NO4." []
synonym: "(2R)-2-ammoniobutanedioate" RELATED [IUPAC:]
synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-ammoniosuccinate" RELATED [ChEBI:]
synonym: "D-aspartate(1-)" EXACT [JCBN:]
synonym: "D-aspartic acid monoanion" RELATED [JCBN:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35391
relationship: is_conjugate_acid_of CHEBI:29994
relationship: is_conjugate_base_of CHEBI:17364

[Term]
id: CHEBI:29991
name: L-aspartate(1-)
alt_id: CHEBI:21244
alt_id: CHEBI:13085
def: "An aspartate(1-) that has formula C4H6NO4." []
synonym: "(2S)-2-ammoniosuccinate" RELATED [ChEBI:]
synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspartate(1-)" EXACT [JCBN:]
synonym: "L-aspartic acid monoanion" RELATED [JCBN:]
synonym: "(2S)-2-ammoniobutanedioate" RELATED [IUPAC:]
synonym: "L-aspartate" RELATED [ChEBI:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35391
relationship: is_conjugate_acid_of CHEBI:29993
is_a: CHEBI:62031
relationship: is_conjugate_base_of CHEBI:17053

[Term]
id: CHEBI:13086
name: L-aspartate 4-semialdehyde
def: "An alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group." []
synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aspartate beta-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18051
is_a: CHEBI:33558

[Term]
id: CHEBI:14321
name: glutamate(1-)
def: "An alpha-amino-acid anion that has formula C5H8NO4." []
synonym: "glutamate(1-)" EXACT [JCBN:]
synonym: "glutamic acid monoanion" RELATED [JCBN:]
synonym: "2-ammoniopentanedioate" RELATED [IUPAC:]
synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_acid_of CHEBI:29987
relationship: is_conjugate_base_of CHEBI:18237

[Term]
id: CHEBI:29986
name: D-glutamate(1-)
alt_id: CHEBI:12979
alt_id: CHEBI:21022
def: "A glutamate(1-) that has formula C5H8NO4." []
synonym: "D-glutamic acid monoanion" RELATED [JCBN:]
synonym: "D-glutamate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC:]
synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14321
relationship: is_conjugate_acid_of CHEBI:29989
relationship: is_conjugate_base_of CHEBI:15966

[Term]
id: CHEBI:49084
name: N-acyl-D-glutamates(1-)
def: "An N-acyl-D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the amido group of any N-acyl-D-glutamic acid." []
synonym: "N-acyl-D-glutamate(1-)" RELATED [ChEBI:]
synonym: "C6H7NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17503
relationship: is_conjugate_base_of CHEBI:49085
is_a: CHEBI:59876

[Term]
id: CHEBI:29985
name: L-glutamate(1-)
alt_id: CHEBI:21301
alt_id: CHEBI:13107
def: "A glutamate(1-) that has formula C5H8NO4." []
synonym: "L-glutamic acid monoanion" RELATED [JCBN:]
synonym: "L-glutamate" RELATED [UniProt:]
synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "L-glutamate" RELATED [ChEBI:]
synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC:]
synonym: "L-glutamate(1-)" EXACT [JCBN:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14321
relationship: is_conjugate_acid_of CHEBI:29988
is_a: CHEBI:62031
relationship: is_conjugate_base_of CHEBI:16015

[Term]
id: CHEBI:29083
name: N-methyl-L-glutamate(1-)
alt_id: CHEBI:21754
alt_id: CHEBI:12517
alt_id: CHEBI:12605
def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid." []
synonym: "(2S)-2-(methylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-L-glutamate(1-)" EXACT [JCBN:]
synonym: "N-methyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-L-glutamate" RELATED [ChEBI:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLBVNMSMFQMKEY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:16440

[Term]
id: CHEBI:32810
name: 3-hydroxy-L-glutamate(1-)
def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid." []
synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-azaniumyl-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" RELATED [IUPAC:]
synonym: "C5H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17652
relationship: is_conjugate_base_of CHEBI:32809
is_a: CHEBI:59814

[Term]
id: CHEBI:21549
name: N-acetyl-L-glutamate(1-)
def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid." []
synonym: "(2S)-2-(acetylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17533
relationship: is_conjugate_acid_of CHEBI:44337
is_a: CHEBI:59874

[Term]
id: CHEBI:32812
name: 4-hydroxy-L-glutamate(1-)
def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid" []
synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-4-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16338
relationship: is_conjugate_base_of CHEBI:32811
is_a: CHEBI:59814

[Term]
id: CHEBI:32484
name: glutamate residue
synonym: "glutamate residue" EXACT [JCBN:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32483
is_a: CHEBI:35416

[Term]
id: CHEBI:29973
name: L-glutamate residue
synonym: "L-glutamate residue" EXACT [JCBN:]
synonym: "Glu(-)" RELATED [ChEBI:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
is_a: CHEBI:32484
relationship: is_conjugate_base_of CHEBI:29972

[Term]
id: CHEBI:29974
name: D-glutamate residue
synonym: "D-Glu(-)" RELATED [ChEBI:]
synonym: "D-glutamate residue" EXACT [JCBN:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32484
relationship: is_conjugate_base_of CHEBI:48096

[Term]
id: CHEBI:32508
name: glycinate
def: "An alpha-amino-acid anion that has formula C2H4NO2." []
synonym: "glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycine anion" RELATED [JCBN:]
synonym: "H2N-CH2-COO(-)" RELATED [IUPAC:]
synonym: "gly(-)" RELATED [IUPAC:]
synonym: "aminoacetate" RELATED [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15428

[Term]
id: CHEBI:368997
name: N-benzyloxycarbonylglycinate
def: "The conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3." []
synonym: "Cbz-glycinate" RELATED [ChEBI:]
synonym: "N-benzyloxycarbonylglycinate anion" RELATED [ChEBI:]
synonym: "N-benzyloxycarbonylglycine" RELATED [UniProt:]
synonym: "{[(benzyloxy)carbonyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-glycinate" RELATED [ChEBI:]
synonym: "N-benzyloxycarbonylglycinate(1-)" RELATED [ChEBI:]
synonym: "C10H10NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16532

[Term]
id: CHEBI:32504
name: phenylalaninate
def: "An alpha-amino-acid anion that has formula C9H10NO2." []
synonym: "phenylalanine anion" RELATED [JCBN:]
synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:28044

[Term]
id: CHEBI:32494
name: D-phenylalaninate
def: "A phenylalaninate that has formula C9H10NO2." []
synonym: "D-phenylalanine anion" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32504
relationship: is_conjugate_base_of CHEBI:16998

[Term]
id: CHEBI:32486
name: L-phenylalaninate
def: "A phenylalaninate that has formula C9H10NO2." []
synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "L-phenylalanine anion" RELATED [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32504
relationship: is_conjugate_base_of CHEBI:17295
is_a: CHEBI:59814

[Term]
id: CHEBI:57702
name: N-acetyl-L-phenylalaninate
def: "The conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3." []
synonym: "(2S)-2-acetamido-3-phenylpropanoate" RELATED [ChEBI:]
synonym: "N-acetyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16259
is_a: CHEBI:59874

[Term]
id: CHEBI:32529
name: histidinate(1-)
def: "An alpha-amino-acid anion that has formula C6H8N3O2." []
synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "histidine anion" RELATED [JCBN:]
synonym: "histidinate(1-)" EXACT [JCBN:]
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_acid_of CHEBI:32530
relationship: is_conjugate_base_of CHEBI:27570

[Term]
id: CHEBI:32523
name: D-histidinate(1-)
def: "A histidinate(1-) that has formula C6H8N3O2." []
synonym: "D-histidine monoanion" RELATED [JCBN:]
synonym: "D-histidinate(1-)" EXACT [JCBN:]
synonym: "hydrogen D-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32529
relationship: is_conjugate_acid_of CHEBI:32524
relationship: is_conjugate_base_of CHEBI:27947

[Term]
id: CHEBI:32510
name: L-histidinate(1-)
def: "A histidinate(1-) that has formula C6H8N3O2." []
synonym: "L-histidine monoanion" RELATED [JCBN:]
synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidinate(1-)" EXACT [JCBN:]
synonym: "L-histidine anion" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32529
relationship: is_conjugate_acid_of CHEBI:32511
relationship: is_conjugate_base_of CHEBI:15971

[Term]
id: CHEBI:32530
name: histidinate(2-)
def: "An alpha-amino-acid anion that has formula C6H7N3O2." []
synonym: "histidinate(2-)" EXACT [JCBN:]
synonym: "histidine dianion" RELATED [JCBN:]
synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:32529

[Term]
id: CHEBI:32524
name: D-histidinate(2-)
def: "A histidinate(2-) that has formula C6H7N3O2." []
synonym: "(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:]
synonym: "D-histidine dianion" RELATED [JCBN:]
synonym: "D-histidinate(2-)" EXACT [JCBN:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-RXMQYKEDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32530
relationship: is_conjugate_base_of CHEBI:32523

[Term]
id: CHEBI:32511
name: L-histidinate(2-)
def: "A histidinate(2-) that has formula C6H7N3O2." []
synonym: "L-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:]
synonym: "L-histidinate(2-)" EXACT [JCBN:]
synonym: "L-histidine dianion" RELATED [JCBN:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32530
relationship: is_conjugate_base_of CHEBI:32510

[Term]
id: CHEBI:32563
name: lysinate
def: "An alpha-amino-acid anion that has formula C6H13N2O2." []
synonym: "lysine anion" RELATED [JCBN:]
synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lys(-)" RELATED [IUPAC:]
synonym: "2,6-diaminohexanoate" RELATED [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:25094

[Term]
id: CHEBI:32556
name: D-lysinate
def: "A lysinate that has formula C6H13N2O2." []
synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2,6-diaminohexanoate" RELATED [IUPAC:]
synonym: "D-lysine anion" RELATED [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32563
relationship: is_conjugate_base_of CHEBI:16855

[Term]
id: CHEBI:32550
name: L-lysinate
def: "A lysinate that has formula C6H13N2O2." []
synonym: "L-lysine anion" RELATED [JCBN:]
synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32563
relationship: is_conjugate_base_of CHEBI:18019
is_a: CHEBI:59814

[Term]
id: CHEBI:32727
name: tryptophanate
def: "An alpha-amino-acid anion that has formula C11H11N2O2." []
synonym: "trp(-)" RELATED [IUPAC:]
synonym: "tryptophan anion" RELATED [JCBN:]
synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:27897

[Term]
id: CHEBI:32716
name: D-tryptophanate
def: "A tryptophanate that has formula C11H11N2O2." []
synonym: "D-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:]
synonym: "D-tryptophan anion" RELATED [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32727
relationship: is_conjugate_base_of CHEBI:16296

[Term]
id: CHEBI:57877
name: N-acetyl-D-tryptophanate
def: "The conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3." []
synonym: "N-acetyl-D-tryptophanate anion" RELATED [ChEBI:]
synonym: "N-acetyl-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-tryptophanate(1-)" RELATED [ChEBI:]
synonym: "C13H13N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16734
is_a: CHEBI:59876

[Term]
id: CHEBI:32702
name: L-tryptophanate
def: "A tryptophanate that has formula C11H11N2O2." []
synonym: "L-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:]
synonym: "L-tryptophan anion" RELATED [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32727
relationship: is_conjugate_base_of CHEBI:16828
is_a: CHEBI:59814

[Term]
id: CHEBI:32784
name: tyrosinate(1-)
def: "An alpha-amino-acid anion that has formula C9H10NO3." []
synonym: "tyrosine anion" RELATED [JCBN:]
synonym: "tyrosinate(1-)" EXACT [JCBN:]
synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_acid_of CHEBI:32785
relationship: is_conjugate_base_of CHEBI:18186

[Term]
id: CHEBI:32773
name: D-tyrosinate(1-)
def: "A tyrosinate(1-) that has formula C9H10NO3." []
synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tyrosine monoanion" RELATED [JCBN:]
synonym: "D-tyrosinate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32784
relationship: is_conjugate_base_of CHEBI:28479
relationship: is_conjugate_acid_of CHEBI:32774

[Term]
id: CHEBI:32760
name: L-tyrosinate(1-)
def: "A tyrosinate(1-) that has formula C9H10NO3." []
synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "L-tyrosine anion" RELATED [NIST Chemistry WebBook:]
synonym: "L-tyrosinate(1-)" EXACT [JCBN:]
synonym: "L-tyrosine monoanion" RELATED [JCBN:]
synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32784
relationship: is_conjugate_base_of CHEBI:17895
relationship: is_conjugate_acid_of CHEBI:32761
relationship: is_conjugate_base_of CHEBI:58315
is_a: CHEBI:59814

[Term]
id: CHEBI:32785
name: tyrosinate(2-)
def: "An alpha-amino-acid anion that has formula C9H9NO3." []
synonym: "tyrosinate(2-)" EXACT [JCBN:]
synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine dianion" RELATED [JCBN:]
synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:32784

[Term]
id: CHEBI:32774
name: D-tyrosinate(2-)
def: "A tyrosinate(2-) that has formula C9H9NO3." []
synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tyrosine dianion" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:]
synonym: "D-tyrosinate(2-)" EXACT [JCBN:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32785
relationship: is_conjugate_base_of CHEBI:32773

[Term]
id: CHEBI:32761
name: L-tyrosinate(2-)
def: "A tyrosinate(2-) that has formula C9H9NO3." []
synonym: "L-tyrosine dianion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:]
synonym: "L-tyrosinate(2-)" EXACT [JCBN:]
synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32785
relationship: is_conjugate_base_of CHEBI:32760

[Term]
id: CHEBI:32859
name: valinate
def: "An alpha-amino-acid anion that has formula C5H10NO2." []
synonym: "2-amino-3-methylbutanoate" RELATED [IUPAC:]
synonym: "val(-)" RELATED [IUPAC:]
synonym: "valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "valine anion" RELATED [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:27266

[Term]
id: CHEBI:32851
name: L-valinate
def: "A valinate that has formula C5H10NO2." []
synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-valine anion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32859
relationship: is_conjugate_base_of CHEBI:16414
is_a: CHEBI:59814

[Term]
id: CHEBI:32855
name: D-valinate
def: "A valinate that has formula C5H10NO2." []
synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC:]
synonym: "D-valine anion" RELATED [JCBN:]
synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32859
relationship: is_conjugate_base_of CHEBI:27477

[Term]
id: CHEBI:32832
name: threoninate
synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:]
synonym: "threoninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "threonine anion" RELATED [JCBN:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:26986

[Term]
id: CHEBI:32827
name: D-threoninate
def: "A threoninate that has formula C4H8NO3." []
synonym: "D-threoninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threonine anion" RELATED [JCBN:]
synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32832
relationship: is_conjugate_base_of CHEBI:16398

[Term]
id: CHEBI:32820
name: L-threoninate
def: "A threoninate that has formula C4H8NO3." []
synonym: "L-threoninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threonine anion" RELATED [JCBN:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32832
relationship: is_conjugate_base_of CHEBI:16857
is_a: CHEBI:59814

[Term]
id: CHEBI:32845
name: serinate
def: "An alpha-amino-acid anion that has formula C3H6NO3." []
synonym: "serine anion" RELATED [JCBN:]
synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC:]
synonym: "serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:17822

[Term]
id: CHEBI:32840
name: D-serinate
def: "A serinate that has formula C3H6NO3." []
synonym: "D-serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:]
synonym: "D-serine anion" RELATED [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32845
relationship: is_conjugate_base_of CHEBI:16523

[Term]
id: CHEBI:32836
name: L-serinate
def: "A serinate that has formula C3H6NO3." []
synonym: "L-serine anion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:]
synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32845
relationship: is_conjugate_base_of CHEBI:17115
is_a: CHEBI:59814

[Term]
id: CHEBI:32695
name: argininate
def: "An alpha-amino-acid anion that has formula C6H13N4O2." []
synonym: "arg(-)" RELATED [IUPAC:]
synonym: "arginine anion" RELATED [JCBN:]
synonym: "argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:]
synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:29016

[Term]
id: CHEBI:32681
name: L-argininate
def: "An argininate that has formula C6H13N4O2." []
synonym: "L-arginine anion" RELATED [JCBN:]
synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN:]
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:]
synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32695
relationship: is_conjugate_base_of CHEBI:16467
is_a: CHEBI:59814

[Term]
id: CHEBI:32688
name: D-argininate
def: "An argininate that has formula C6H13N4O2." []
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:]
synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN:]
synonym: "D-arginine anion" RELATED [JCBN:]
synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32695
relationship: is_conjugate_base_of CHEBI:15816

[Term]
id: CHEBI:32678
name: glutaminate
def: "An alpha-amino-acid anion that has formula C5H9N2O3." []
synonym: "gln(-)" RELATED [IUPAC:]
synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC:]
synonym: "glutamine anion" RELATED [JCBN:]
synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:28300

[Term]
id: CHEBI:32672
name: D-glutaminate
def: "A glutaminate that has formula C5H9N2O3." []
synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutamine anion" RELATED [JCBN:]
synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32678
relationship: is_conjugate_base_of CHEBI:17061

[Term]
id: CHEBI:32665
name: L-glutaminate
def: "A glutaminate that has formula C5H9N2O3." []
synonym: "(2S)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:]
synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamine anion" RELATED [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32678
relationship: is_conjugate_base_of CHEBI:18050
is_a: CHEBI:59814

[Term]
id: CHEBI:32660
name: asparaginate
def: "An alpha-amino-acid anion that has formula C4H7N2O3." []
synonym: "asparaginate" EXACT IUPAC_NAME [IUPAC:]
synonym: "asparagine anion" RELATED [JCBN:]
synonym: "asp(-)" RELATED [IUPAC:]
synonym: "2,4-diamino-4-oxobutanoate" RELATED [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:22653

[Term]
id: CHEBI:32656
name: D-asparaginate
def: "An asparaginate that has formula C4H7N2O3." []
synonym: "D-asparagine anion" RELATED [JCBN:]
synonym: "(2R)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:]
synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32660
relationship: is_conjugate_base_of CHEBI:28159

[Term]
id: CHEBI:32650
name: L-asparaginate
def: "An asparaginate that has formula C4H7N2O3." []
synonym: "L-asparaginate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:]
synonym: "L-asparagine anion" RELATED [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32660
relationship: is_conjugate_base_of CHEBI:17196
is_a: CHEBI:59814

[Term]
id: CHEBI:32871
name: prolinate
def: "An alpha-amino-acid anion that has formula C5H8NO2." []
synonym: "prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "proline anion" RELATED [JCBN:]
synonym: "pro(-)" RELATED [IUPAC:]
synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:26271

[Term]
id: CHEBI:32867
name: D-prolinate
def: "A prolinate that has formula C5H8NO2." []
synonym: "D-proline anion" RELATED [JCBN:]
synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32871
relationship: is_conjugate_base_of CHEBI:16313

[Term]
id: CHEBI:32862
name: L-prolinate
def: "A prolinate that has formula C5H8NO2." []
synonym: "(2S)-pyrrolidine-2-carboxylate" RELATED [IUPAC:]
synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline anion" RELATED [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32871
relationship: is_conjugate_base_of CHEBI:17203
is_a: CHEBI:59814

[Term]
id: CHEBI:58402
name: 5-oxo-L-prolinate
def: "Conjugate base of 5-oxo-L-proline." []
synonym: "5-oxo-L-prolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18183
is_a: CHEBI:59814

[Term]
id: CHEBI:32627
name: leucinate
def: "An alpha-amino-acid anion that has formula C6H12NO2." []
synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "leu(-)" RELATED [IUPAC:]
synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC:]
synonym: "leucine anion" RELATED [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:25017

[Term]
id: CHEBI:32623
name: D-leucinate
def: "A leucinate that has formula C6H12NO2." []
synonym: "D-leucine anion" RELATED [JCBN:]
synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-methylpentanoate" RELATED [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32627
relationship: is_conjugate_base_of CHEBI:28225

[Term]
id: CHEBI:32619
name: L-leucinate
def: "A leucinate that has formula C6H12NO2." []
synonym: "L-leucine anion" RELATED [JCBN:]
synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32627
relationship: is_conjugate_base_of CHEBI:15603
is_a: CHEBI:59814

[Term]
id: CHEBI:32612
name: isoleucinate
def: "An alpha-amino-acid anion that has formula C6H12NO2." []
synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ile(-)" RELATED [IUPAC:]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:]
synonym: "isoleucine anion" RELATED [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:24898

[Term]
id: CHEBI:32608
name: D-isoleucinate
def: "An isoleucinate that has formula C6H12NO2." []
synonym: "(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:]
synonym: "D-isoleucine anion" RELATED [JCBN:]
synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32612
relationship: is_conjugate_base_of CHEBI:27730

[Term]
id: CHEBI:32604
name: L-isoleucinate
def: "An isoleucinate that has formula C6H12NO2." []
synonym: "(2S,3S)-2-amino-3-methylpentanoate" RELATED [IUPAC:]
synonym: "L-isoleucine anion" RELATED [JCBN:]
synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32612
relationship: is_conjugate_base_of CHEBI:17191
is_a: CHEBI:59814

[Term]
id: CHEBI:32752
name: selenocysteinate(1-)
def: "An alpha-amino-acid anion that has formula C3H6NO2Se." []
synonym: "hydrogen selenocysteinate" RELATED [JCBN:]
synonym: "selenocysteine monoanion" RELATED [JCBN:]
synonym: "2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocysteinate(1-)" EXACT [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
synonym: "NC(C[SeH])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:9093
relationship: is_conjugate_acid_of CHEBI:32753

[Term]
id: CHEBI:32747
name: D-selenocysteinate(1-)
def: "A selenocysteinate(1-) that has formula C3H6NO2Se." []
synonym: "D-selenocysteinate(1-)" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen D-selenocysteinate" RELATED [JCBN:]
synonym: "D-selenocysteine monoanion" RELATED [ChEBI:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32752
relationship: is_conjugate_base_of CHEBI:30001
relationship: is_conjugate_acid_of CHEBI:32750

[Term]
id: CHEBI:32742
name: L-selenocysteinate(1-)
def: "A selenocysteinate(1-) that has formula C3H6NO2Se." []
synonym: "hydrogen L-selenocysteinate" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-selenocysteinate(1-)" EXACT [JCBN:]
synonym: "L-selenocysteine monoanion" RELATED [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32752
relationship: is_conjugate_base_of CHEBI:16633
relationship: is_conjugate_acid_of CHEBI:32743

[Term]
id: CHEBI:32753
name: selenocysteinate(2-)
def: "An alpha-amino-acid anion that has formula C3H5NO2Se." []
synonym: "selenocysteinate(2-)" EXACT [JCBN:]
synonym: "2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocysteine dianion" RELATED [JCBN:]
synonym: "selenocysteinate" RELATED [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "NC(C[Se-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:32752

[Term]
id: CHEBI:32750
name: D-selenocysteinate(2-)
def: "A selenocysteinate(2-) that has formula C3H5NO2Se." []
synonym: "D-selenocysteine dianion" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-selenocysteinate(2-)" EXACT [JCBN:]
synonym: "D-selenocysteinate" RELATED [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32753
relationship: is_conjugate_base_of CHEBI:32747

[Term]
id: CHEBI:32743
name: L-selenocysteinate(2-)
def: "A selenocysteinate(2-) that has formula C3H5NO2Se." []
synonym: "(2R)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-selenocysteinate" RELATED [JCBN:]
synonym: "L-selenocysteinate(2-)" EXACT [JCBN:]
synonym: "L-selenocysteine dianion" RELATED [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32753
relationship: is_conjugate_base_of CHEBI:32742

[Term]
id: CHEBI:46915
name: sarcosinate
def: "An alpha-amino-acid anion that has formula C3H6NO2." []
synonym: "sarcosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(methylamino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "CNCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15611

[Term]
id: CHEBI:29123
name: 2-acetamido-5-oxopentanoate
def: "An alpha-amino-acid anion that has formula C7H10NO4." []
synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-5-oxovalerate" RELATED [ChEBI:]
synonym: "2-Acetamido-5-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C7H10NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16319

[Term]
id: CHEBI:53128
name: Se-methylselenocysteinate
def: "An alpha-amino acid anion having methylselanylmethyl as the side-chain." []
synonym: "2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]CC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:9068

[Term]
id: CHEBI:53126
name: Se-methyl-L-selenocysteinate
def: "An L-alpha-amino acid anion having methylselanylmethyl as the side-chain." []
synonym: "(2R)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53128
relationship: is_conjugate_base_of CHEBI:27812

[Term]
id: CHEBI:53129
name: Se-methyl-D-selenocysteinate
def: "A D-alpha-amino acid anion having methylselanylmethyl as the side-chain." []
synonym: "(2S)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53128
relationship: is_conjugate_base_of CHEBI:53125

[Term]
id: CHEBI:58496
name: N-acetyl-D-amino acid anion
def: "The conjugate base of an N-acetyl-D-amino acid." []
synonym: "N-acetyl-D-amino carboxylate anions" RELATED [ChEBI:]
synonym: "N-acetyl-D-amino acid anions" RELATED [ChEBI:]
synonym: "C4H5NO3R" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21501
is_a: CHEBI:33558

[Term]
id: CHEBI:58865
name: N-carbamoyl-L-alpha-amino acid anion
def: "The carboxylate anion of an N-carbamoyl-L-alpha-amino acid." []
synonym: "C3H4N2O3R" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51353
is_a: CHEBI:33558

[Term]
id: CHEBI:58947
name: N-acylhomoserinate
def: "The anion formed by loss of a proton from the carboxy group of N-acylhomoserine." []
synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCCC(NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:55414

[Term]
id: CHEBI:58921
name: N-acyl-L-homoserinate
def: "The L-stereoisomer of N-acylhomoserinate." []
synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55412
is_a: CHEBI:58947

[Term]
id: CHEBI:58718
name: S-substituted N-acetyl-L-cysteinate
def: "Anionic form of an S-substituted N-acetyl-L-cysteine arising from deprotonation of the carboxylic acid function." []
synonym: "S-substituted N-acetyl-L-cysteinates" RELATED [ChEBI:]
synonym: "C5H7NO3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47911
is_a: CHEBI:33558

[Term]
id: CHEBI:57670
name: N-acylglycinate
def: "The conjugate base of an N-acylglycine." []
synonym: "C3H3NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16180
is_a: CHEBI:33558

[Term]
id: CHEBI:59002
name: N-arachidonoylglycinate
def: "Conjugate base of N-arachidonoylglycine." []
synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H34NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLEARPUNMCCKMP-DOFZRALJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57670
relationship: is_conjugate_base_of CHEBI:58961

[Term]
id: CHEBI:58236
name: N-feruloylglycinate
def: "An N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3." []
synonym: "N-feruloylglycinate anion" RELATED [ChEBI:]
synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-feruloylglycinate(1-)" RELATED [ChEBI:]
synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12NO5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)NCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57670
relationship: is_conjugate_base_of CHEBI:17691

[Term]
id: CHEBI:29746
name: glycocholate
alt_id: CHEBI:58235
alt_id: CHEBI:24377
alt_id: CHEBI:14345
def: "A steroid acid anion that is the conjugate base of glycocholic acid; major species at pH 7.3." []
synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycocholate" EXACT [UniProt:]
synonym: "C26H42NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50160
is_a: CHEBI:57670
relationship: is_conjugate_base_of CHEBI:17687

[Term]
id: CHEBI:58514
name: N(2)-succinyl-L-ornithinate(1-)
def: "Conjugate base of N(2)-succinyl-L-ornithine." []
synonym: "(2S)-5-ammonio-2-[(3-carboxylatopropanoyl)amino]pentanoate" RELATED [ChEBI:]
synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27574
is_a: CHEBI:33558

[Term]
id: CHEBI:58558
name: N-benzyloxycarbonyl-L-leucinate
def: "Conjugate base of N-benzyloxycarbonyl-L-leucine." []
synonym: "N-benzyloxycarbonyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:28282

[Term]
id: CHEBI:58572
name: N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate
def: "Conjugate base of N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine." []
synonym: "N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24N3O6S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:28496

[Term]
id: CHEBI:57270
name: N,N-dihydroxy-L-tyrosinate
def: "Conjugate base of N,N-dihydroxy-L-tyrosine." []
synonym: "N,N-dihydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H10NO5" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPHSFUGCBGILSS-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12532
is_a: CHEBI:33558

[Term]
id: CHEBI:58670
name: 4-oxoprolinate
def: "Conjugate base of 4-oxoproline." []
synonym: "4-oxoprolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37011
is_a: CHEBI:33558

[Term]
id: CHEBI:58724
name: threo-3-methyl-L-aspartate(1-)
def: "Conjugate base of threo-3-methyl-L-aspartic acid." []
synonym: "(2S,3S)-2-azaniumyl-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:47980
relationship: is_conjugate_acid_of CHEBI:16378

[Term]
id: CHEBI:59258
name: N-hydroxy-alpha-amino-acid anion
def: "An N-hydroxylated alpha-amino-acid anion." []
synonym: "N-hydroxy-alpha-amino-acid anions" RELATED [ChEBI:]
is_a: CHEBI:33558

[Term]
id: CHEBI:58547
name: N-hydroxy-L-tyrosinate
def: "Conjugate base of N-hydroxy-L-tyrosine." []
synonym: "N-hydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO4" RELATED FORMULA [ChEBI:]
synonym: "ON[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNIUEVQJABPUIJ-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28089
is_a: CHEBI:59258

[Term]
id: CHEBI:58726
name: N-hydroxy-L-phenylalaninate
def: "Conjugate base of N-hydroxy-L-phenylalanine." []
synonym: "N-hydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "ON[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTPJSQTVPKSYCB-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47990
is_a: CHEBI:59258

[Term]
id: CHEBI:58728
name: N-hydroxy-L-tryptophanate
def: "Conjugate base of N-hydroxy-L-tryptophan." []
synonym: "N-hydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNBGTYVVHKDDFM-JTQLQIEISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47992
is_a: CHEBI:59258

[Term]
id: CHEBI:58840
name: N-hydroxydihomomethioninate
def: "Conjugate base of N-hydroxydihomomethionine." []
synonym: "N-hydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCJWADAPVIQJLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50758
is_a: CHEBI:59258

[Term]
id: CHEBI:58841
name: N-hydroxytrihomomethioninate
def: "Conjugate base of N-hydroxytrihomomethionine." []
synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCEAPZJPOHTKKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50761
is_a: CHEBI:59258

[Term]
id: CHEBI:58842
name: N-hydroxytetrahomomethioninate
def: "Conjugate base of N-hydroxytetrahomomethionine." []
synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGCGAIDHWUSRHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50762
is_a: CHEBI:59258

[Term]
id: CHEBI:58843
name: N-hydroxypentahomomethioninate
def: "Conjugate base of N-hydroxypentahomomethionine." []
synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPWLWTOLQTUIJL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50763
is_a: CHEBI:59258

[Term]
id: CHEBI:58844
name: N-hydroxyhexahomomethioninate
def: "Conjugate base of N-hydroxyhexahomomethionine." []
synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H22NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUVSLMOWLXLZEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50764
is_a: CHEBI:59258

[Term]
id: CHEBI:59699
name: N,N-dihydroxy-alpha-amino-acid anion
def: "An N,N-dihydroxylated alpha-amino-acid anion." []
synonym: "N,N-dihydroxy-alpha-amino-acid anions" RELATED [ChEBI:]
is_a: CHEBI:59258

[Term]
id: CHEBI:58729
name: N,N-dihydroxy-L-tryptophanate
def: "Conjugate base of N,N-dihydroxy-L-tryptophan." []
synonym: "N,N-dihydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O4" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKJQZUQEYSGYFZ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47993
is_a: CHEBI:59699

[Term]
id: CHEBI:58727
name: N,N-dihydroxy-L-phenylalaninate
def: "Conjugate base of N,N-dihydroxy-L-phenylalanine." []
synonym: "N,N-dihydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO4" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBRDXGJPFCEFF-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47991
is_a: CHEBI:59699

[Term]
id: CHEBI:58845
name: N,N-dihydroxyhexahomomethioninate
def: "Conjugate base of N,N-dihydroxyhexahomomethionine." []
synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H22NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNSLELPGRITQOV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50765
is_a: CHEBI:59699

[Term]
id: CHEBI:58846
name: N,N-dihydroxydihomomethioninate
def: "Conjugate base of N,N-dihydroxydihomomethionine." []
synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUWOJKUKIVDGKY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50767
is_a: CHEBI:59699

[Term]
id: CHEBI:58847
name: N,N-dihydroxytrihomomethioninate
def: "Conjugate base of N,N-dihydroxytrihomomethionine." []
synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBLLFERESQOVTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50768
is_a: CHEBI:59699

[Term]
id: CHEBI:58848
name: N,N-dihydroxytetrahomomethioninate
def: "Conjugate base of N,N-dihydroxytetrahomomethionine." []
synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMIHHOYYQXWVEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50769
is_a: CHEBI:59699

[Term]
id: CHEBI:58849
name: N,N-dihydroxypentahomomethioninate
def: "Conjugate base of N,N-dihydroxypentahomomethionine." []
synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIBOHFDQFNREER-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50770
is_a: CHEBI:59699

[Term]
id: CHEBI:58739
name: 2-aminobut-2-enoate
alt_id: CHEBI:58740
def: "Conjugate base of 2-aminobut-2-enoic acid." []
synonym: "2-aminobut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48305
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:48306

[Term]
id: CHEBI:58748
name: N-iminiumylmethyl-L-aspartate
def: "Conjugate base of N-formimidoyl-L-aspartic acid." []
synonym: "(2S)-2-[(iminiumylmethyl)amino]butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48427
is_a: CHEBI:33558

[Term]
id: CHEBI:58758
name: S-(hydroxymethyl)glutathione(1-)
def: "Conjugate base of S-(hydroxymethyl)glutathione." []
synonym: "C11H18N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:48926

[Term]
id: CHEBI:58733
name: 4-methylene-L-glutamate(1-)
def: "Conjugate base of 4-methylene-L-glutamic acid." []
synonym: "(2S)-2-azaniumyl-4-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48031
relationship: is_conjugate_acid_of CHEBI:17299
is_a: CHEBI:33558

[Term]
id: CHEBI:58672
name: L-2-aminoadipate(1-)
def: "Conjugate base of L-2-aminoadipic acid." []
synonym: "L-2-aminoadipate" RELATED [UniProt:]
synonym: "(2S)-2-azaniumylhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37023
relationship: is_conjugate_acid_of CHEBI:17082
is_a: CHEBI:33558

[Term]
id: CHEBI:58765
name: N-acetyl-L-citrullinate
def: "Conjugate base of N-acetyl-L-citrulline." []
synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14N3O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49002
is_a: CHEBI:33558

[Term]
id: CHEBI:58782
name: D-dopachrome(1-)
def: "Conjugate base of D-dopachrome." []
synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-dopachrome anion" RELATED [ChEBI:]
synonym: "C9H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49109
is_a: CHEBI:33558

[Term]
id: CHEBI:40536
name: (S)-2-amino-6-boronohexanoate
def: "L-Norleucinate substituted at C-6 with a borono group." []
synonym: "(2S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:]
synonym: "6-(dihydroxyboryl)-L-norleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-borono-L-norleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13BNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCB(O)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFKKMXCOJQIYAH-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:40520

[Term]
id: CHEBI:58799
name: (2S)-2-\{[(1R)-1-carboxylatoethyl]azaniumyl\}pentanoate
def: "Conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid." []
synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:]
synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49259
is_a: CHEBI:33558

[Term]
id: CHEBI:58800
name: 4-(L-gamma-glutamylamino)butanoate
def: "Conjugate base of 4-(L-gamma-glutamylamino)butanoic acid." []
synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropyl)carbamoyl]butanoate" RELATED [ChEBI:]
synonym: "N(5)-(3-carboxylatopropyl)-L-glutamine" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" RELATED [ChEBI:]
synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49260
is_a: CHEBI:33558

[Term]
id: CHEBI:58825
name: (R)-beta-alanopine(1-)
def: "Conjugate base of (R)-beta-alanopine." []
synonym: "(R)-beta-alanopine anion" RELATED [ChEBI:]
synonym: "(2R)-2-[(2-carboxylatoethyl)ammonio]propanoate" RELATED [ChEBI:]
synonym: "(2R)-2-[(2-carboxylatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50531
is_a: CHEBI:33558

[Term]
id: CHEBI:58879
name: N-acetylphosphinatothricinate(2-)
def: "Dianion of N-acetylphosphinothricin arsing from deprotonation of carboxylic acid and phosphinate functions." []
synonym: "2-acetamido-4-(methylphosphinato)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12NO5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC(CCP(C)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZVQOWUYAAWBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52057
is_a: CHEBI:33558

[Term]
id: CHEBI:57495
name: 2-aminomuconate 6-semialdehyde(1-)
def: "Conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function." []
synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C/C=C(/N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15745
is_a: CHEBI:33558

[Term]
id: CHEBI:57506
name: 3,5-diiodo-L-tyrosinate(1-)
def: "Conjugate base of 3,5-diiodo-L-tyrosine." []
synonym: "(2S)-2-ammonio-3-(3,5-diiodo-4-oxidophenyl)propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8I2NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15768
is_a: CHEBI:33558

[Term]
id: CHEBI:57509
name: L-dopachromate
def: "Conjugate base of L-dopachrome." []
synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15772
is_a: CHEBI:33558

[Term]
id: CHEBI:57519
name: alpha,beta-didehydrotryptophanate(1-)
def: "Conjugate base of alpha,beta-didehydrotryptophan." []
synonym: "alpha,beta-didehydrotryptophanate cation" RELATED [ChEBI:]
synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)acrylate" RELATED [ChEBI:]
synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H9N2O2" RELATED FORMULA [ChEBI:]
synonym: "N\\C(=C/c1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p-1/b9-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXAJMKJPBQFASJ-UITAMQMPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15802

[Term]
id: CHEBI:58905
name: S-sulfanylglutathionate(1-)
def: "Conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group." []
synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-disulfanyl-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-azaniumyl-4-{[(1R)-1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl]carbamoyl}butanoate" RELATED [ChEBI:]
synonym: "C10H16N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBOLVLBSUGJHGB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52857
is_a: CHEBI:33558

[Term]
id: CHEBI:59814
name: L-alpha-amino acid anion
def: "Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." []
synonym: "L-alpha-amino carboxylate" RELATED [ChEBI:]
synonym: "C2H3NO2R" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15705

[Term]
id: CHEBI:15877
name: L-lupinate
alt_id: CHEBI:14535
alt_id: CHEBI:25082
def: "A L-alpha-amino acid anion that has formula C13H17N6O3." []
synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate" RELATED [ChEBI:]
synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate" RELATED [ChEBI:]
synonym: "lupinate" RELATED [UniProt:]
synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6572
relationship: is_conjugate_base_of CHEBI:58927
is_a: CHEBI:59814

[Term]
id: CHEBI:59874
name: N-acyl-L-alpha-amino acid anion
def: "The conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." []
synonym: "N-acyl-L-alpha-amino acid(1-)" RELATED [ChEBI:]
synonym: "N-acyl-L-amino acid" RELATED [UniProt:]
synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]([*])NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48927
is_a: CHEBI:33558

[Term]
id: CHEBI:57772
name: N-acetyl-L-histidinate
def: "The conjugate base of N-acetyl-L-histidine; major species at pH 7.3." []
synonym: "N(2)-acetyl-L-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-histidinate anion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate" RELATED [ChEBI:]
synonym: "C8H10N3O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:16437

[Term]
id: CHEBI:57809
name: N-formyl-L-methioninate
def: "The conjugate base of N-formyl-L-methionine; major species at pH 7.3." []
synonym: "N-formyl-L-methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-methioninate(1-)" RELATED [ChEBI:]
synonym: "N-formyl-L-methioninate anion" RELATED [ChEBI:]
synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CCSC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16552
is_a: CHEBI:59874

[Term]
id: CHEBI:58087
name: N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-)
def: "Dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3." []
synonym: "N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:]
synonym: "(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O7" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLXUWZBUPATPBR-BQBZGAKWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17279
is_a: CHEBI:59874

[Term]
id: CHEBI:58154
name: N-(2,3-dihydroxybenzoyl)-L-serinate
def: "The conjugate base of N-(2,3-dihydroxybenzoyl)-L-serine; major species at pH 7.3." []
synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate(1-)" RELATED [ChEBI:]
synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate anion" RELATED [ChEBI:]
synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10NO6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:17455

[Term]
id: CHEBI:58241
name: N(2)-(3-carboxylatopropionyl)-L-arginine(1-)
def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine anion" RELATED [ChEBI:]
synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine" RELATED [ChEBI:]
synonym: "C10H17N4O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMOXFSXIFQOWTD-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:17705

[Term]
id: CHEBI:58270
name: N-acetyl-L-leucinate
def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3." []
synonym: "N-acetyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-leucinate anion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-4-methylpentanoate" RELATED [IUPAC:]
synonym: "N-acetyl-L-leucinate(1-)" RELATED [ChEBI:]
synonym: "C8H14NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:17786

[Term]
id: CHEBI:58310
name: N(2)-phenylacetyl-L-glutaminate
def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3." []
synonym: "N(2)-phenylacetyl-L-glutaminate anion" RELATED [ChEBI:]
synonym: "N(2)-(phenylacetyl)-L-glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-amino-5-oxo-2-[(phenylacetyl)amino]pentanoate" RELATED [IUPAC:]
synonym: "N(2)-phenylacetyl-L-glutaminate(1-)" RELATED [ChEBI:]
synonym: "C13H15N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17884
is_a: CHEBI:59874

[Term]
id: CHEBI:61511
name: N-acetyl-L-2-aminoadipate semialdehyde
def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3." []
synonym: "N-acetyl-L-2-aminoadipate semialdehyde" EXACT [UniProt:]
synonym: "N(2)-acetyl-L-aminoadipate semialdehyde" RELATED [SUBMITTER:]
synonym: "N(2)-acetyl-alpha-aminoadipate semialdehyde" RELATED [SUBMITTER:]
synonym: "(2S)-2-acetamido-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRVYRJLIQHSUOQ-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:61515

[Term]
id: CHEBI:61510
name: N-acetyl-L-2-aminoadipate 6-phosphate(3-)
def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3." []
synonym: "N-acetyl-L-2-aminoadipate 6-phosphate" RELATED [UniProt:]
synonym: "N(2)-acetyl-L-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:]
synonym: "N(2)-acetyl-alpha-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:]
synonym: "(2S)-2-acetamido-6-oxo-6-(phosphonatooxy)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-2-aminoadipate 6-phosphate trianion" RELATED [ChEBI:]
synonym: "C8H11NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSQUJRWIOUMROC-LURJTMIESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31887
is_a: CHEBI:59874
is_a: CHEBI:58945

[Term]
id: CHEBI:61889
name: N(alpha)-acetyl-L-argininate
def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3." []
synonym: "N(2)-acetyl-L-argininate anion" RELATED [ChEBI:]
synonym: "N(alpha)-acetyl-L-argininate(1-)" RELATED [ChEBI:]
synonym: "N(alpha)-acetyl-L-argininate anion" RELATED [ChEBI:]
synonym: "N(2)-acetyl-L-argininate(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-5-carbamimidamidopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-acetyl-L-argininate" RELATED [ChEBI:]
synonym: "C8H15N4O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59874
relationship: is_conjugate_base_of CHEBI:40521

[Term]
id: CHEBI:57779
name: tauropinate(1-)
def: "Conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3." []
synonym: "tauropinate anion" RELATED [ChEBI:]
synonym: "(2R)-2-[(2-sulfonatoethyl)ammonio]propanoate" RELATED [ChEBI:]
synonym: "tauropine anion" RELATED [ChEBI:]
synonym: "(2R)-2-[(2-sulfonatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO5S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHYQDLYSULDZSO-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16461
is_a: CHEBI:59814
is_a: CHEBI:33554

[Term]
id: CHEBI:57954
name: 3-cyano-L-alaninate
def: "The conjugate base of 3-cyano-L-alanine; major species at pH 7.3." []
synonym: "3-cyano-L-alaninate anion" RELATED [ChEBI:]
synonym: "3-cyano-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-cyano-L-alaninate(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-cyanopropanoate" RELATED [IUPAC:]
synonym: "C4H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC#N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXRLWGXPSRYJDZ-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:16934

[Term]
id: CHEBI:224037
name: 3-sulfinato-L-alaninate(2-)
def: "Dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups." []
synonym: "3-sulfinato-L-alaninate dianion" RELATED [ChEBI:]
synonym: "3-sulfinato-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfinatopropanoate" RELATED [IUPAC:]
synonym: "C3H5NO4S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
is_a: CHEBI:22319
relationship: is_conjugate_base_of CHEBI:16345
relationship: is_conjugate_base_of CHEBI:61085

[Term]
id: CHEBI:58005
name: N-amidino-L-aspartate(1-)
def: "Conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3." []
synonym: "(2S)-2-{[amino(iminio)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8N3O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17072
is_a: CHEBI:59814

[Term]
id: CHEBI:58090
name: L-cysteate(1-)
def: "Conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3." []
synonym: "L-cysteate" RELATED [ChEBI:]
synonym: "L-cysteate anion" RELATED [ChEBI:]
synonym: "(2R)-2-ammonio-3-sulfonatopropanoate" RELATED [IUPAC:]
synonym: "(2R)-2-azaniumyl-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO5S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17285
is_a: CHEBI:59814

[Term]
id: CHEBI:61392
name: fructoselysine 6-phosphate(1-)
def: "An L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fructose L-lysine-6-phosphate" RELATED [SUBMITTER:]
synonym: "(2S)-2-ammonio-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]ammonio}hexanoate" RELATED [IUPAC:]
synonym: "fructosyllysine 6-phosphate(1-)" RELATED [SUBMITTER:]
synonym: "fructoselysine-6-phosphate" RELATED [UniProt:]
synonym: "C12H24N2O10P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZICZRZZPXBCXCE-AYHFEMFVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:61437

[Term]
id: CHEBI:63072
name: L-homocysteinate
def: "An L-alpha-amino acid anion that is the conjugate base of L-homocysteine." []
synonym: "L-homocysteate" RELATED [MetaCyc:]
synonym: "(2S)-2-amino-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-homocysteinate anion" RELATED [ChEBI:]
synonym: "L-homocysteinate(1-)" RELATED [ChEBI:]
synonym: "C4H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59814
relationship: is_conjugate_base_of CHEBI:17588

[Term]
id: CHEBI:62981
name: 4-hydroxy-L-prolinate
def: "The L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6." []
synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-L-proline anion" RELATED [ChEBI:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CN[C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1/t3?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18240
is_a: CHEBI:59814
is_a: CHEBI:62978

[Term]
id: CHEBI:63163
name: L-cystine anion
def: "The L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups.  It is the major microspecies at pH > 9.4." []
synonym: "L-cystine dianion" RELATED [ChEBI:]
synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16283
is_a: CHEBI:59814

[Term]
id: CHEBI:57606
name: 5-oxoprolinate
def: "The conjugate base of 5-oxoproline." []
synonym: "5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxopyrrolidine-2-carboxylate" RELATED [ChEBI:]
synonym: "5-oxoprolinate anion" RELATED [ChEBI:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16010
is_a: CHEBI:33558

[Term]
id: CHEBI:59876
name: N-acyl-D-alpha-amino acid anion
def: "The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group." []
synonym: "N-acyl-D-amino acid" RELATED [UniProt:]
synonym: "N-acyl-D-alpha-amino acid(1-)" RELATED [ChEBI:]
synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]([*])NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15778
is_a: CHEBI:33558

[Term]
id: CHEBI:60058
name: S-acylglutathionate(1-)
def: "Conjugate base of S-acylglutathionate having anionic carboxy groups and a protonated amino group; major species at pH 7.3." []
synonym: "S-acylglutathione" RELATED [UniProt:]
synonym: "S-acylglutathionate anion" RELATED [ChEBI:]
synonym: "C11H15N3O7SR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18126

[Term]
id: CHEBI:58477
name: N(omega)-phosphonato-L-arginine
def: "Conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens." []
synonym: "(2S)-2-ammonio-5-{[iminio(phosphonatoamino)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O5P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCTIOCVIZPCTGO-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18412
is_a: CHEBI:33558

[Term]
id: CHEBI:57758
name: N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)
def: "The conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate" RELATED [ChemIDplus:]
synonym: "(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate" RELATED [ChEBI:]
synonym: "C5H7N2O5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16399
is_a: CHEBI:33558

[Term]
id: CHEBI:57773
name: N-(carboxylatomethyl)-D-alanine
def: "The conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3." []
synonym: "N-(carboxylatomethyl)-D-alanine(1-)" RELATED [ChEBI:]
synonym: "(2R)-2-[(carboxylatomethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(carboxylatomethyl)-D-alanine anion" RELATED [ChEBI:]
synonym: "(2R)-2-[(carboxylatomethyl)ammonio]propanoate" RELATED [ChEBI:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+]CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYUPSBLFPTWJLC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16439
is_a: CHEBI:33558

[Term]
id: CHEBI:57936
name: N-acetyl-L-gamma-glutamyl phosphate(3-)
def: "Trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3." []
synonym: "N-acetyl-L-gamma-glutamyl phosphate trianion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCVIHFVSXHOPSW-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16878
is_a: CHEBI:58945
is_a: CHEBI:33558

[Term]
id: CHEBI:57948
name: 5-oxo-D-prolinate
def: "The conjugate base of 5-oxo-D-proline; major species at pH 7.3." []
synonym: "5-oxo-D-prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-D-prolinate(1-)" RELATED [ChEBI:]
synonym: "(2R)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-D-prolinate anion" RELATED [ChEBI:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16924
is_a: CHEBI:33558

[Term]
id: CHEBI:606565
name: N-benzoylglycinate
def: "The conjugate base of N-benzoylglycine; major species at pH 7.3." []
synonym: "(benzoylamino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-benzoylglycine" RELATED [UniProt:]
synonym: "hippurate" RELATED [ChEBI:]
synonym: "2-benzamidoacetate" RELATED [ChEBI:]
synonym: "N-benzoylglycinate(1-)" RELATED [ChEBI:]
synonym: "N-benzoylglycinate anion" RELATED [ChEBI:]
synonym: "C9H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18089

[Term]
id: CHEBI:58020
name: 2-aminoacrylate
def: "The conjugate base of 2-aminoacrylic acid; major species at pH 7.3." []
synonym: "2-aminoprop-2-enoate(1-)" RELATED [ChEBI:]
synonym: "2-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminoacrylate anion" RELATED [ChEBI:]
synonym: "2-aminoprop-2-enoate anion" RELATED [ChEBI:]
synonym: "alpha,beta-didehydroalaninate" RELATED [ChEBI:]
synonym: "2-aminoacrylate(1-)" RELATED [ChEBI:]
synonym: "2,3-didehydroalaninate" RELATED [ChEBI:]
synonym: "C3H4NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17123
is_a: CHEBI:33558

[Term]
id: CHEBI:58074
name: D-nopalinate(1-)
def: "Conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3." []
synonym: "D-nopalinate" RELATED [ChEBI:]
synonym: "D-nopalinate anion" RELATED [ChEBI:]
synonym: "(2R)-2-{[(1S)-4-{[amino(iminio)methyl]amino}-1-carboxylatobutyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19N4O6" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMKYZBGVKHTLTN-NKWVEPMBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:17249

[Term]
id: CHEBI:58077
name: bis-gamma-glutamylcystinate(2-)
def: "Dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3." []
synonym: "bis-gamma-glutamylcystinate dianion" RELATED [ChEBI:]
synonym: "5,5'-{disulfanediylbis[(1-carboxylatoethane-2,1-diyl)imino]}bis(2-aazaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N4O10S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOZJYXJJQVGDOJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:17257

[Term]
id: CHEBI:58220
name: N-adenylyl-L-phenylalanate(2-)
def: "A doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3." []
synonym: "N-adenylyl-L-phenylalanate" RELATED [ChEBI:]
synonym: "5'-O-({[(1S)-1-carboxylato-2-phenylethyl]amino}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-adenylyl-L-phenylalanate(2-)" EXACT [ChEBI:]
synonym: "C19H21N6O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXCQKAQOLIIWJO-URQYDQELSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:17648

[Term]
id: CHEBI:58227
name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)
def: "An alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3." []
synonym: "(2E,4Z,7S)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate" RELATED [IUPAC:]
synonym: "5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:]
synonym: "(2E,4Z,7S)-7-azaniumyl-5-formyl-2-hydroxyocta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C\\C(C=O)=C\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAPFPZKGGMKELA-WEBQFGJISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:17671

[Term]
id: CHEBI:58244
name: nocardicin A(1-)
def: "An alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group." []
synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nocardicin A anion" RELATED [ChEBI:]
synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-UPSUJEDGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17711
is_a: CHEBI:33558

[Term]
id: CHEBI:58356
name: N-phosphonato-L-lombricine(2-)
def: "An alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3." []
synonym: "N-phosphonato-L-lombricine dianion" RELATED [ChEBI:]
synonym: "(11S)-11-azaniumyl-3-iminio-1,1,8-trioxido-7,9-dioxa-2,4-diaza-1,8-diphosphadodecan-12-oate 1,8-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-phosphonato-L-lombricine" RELATED [ChEBI:]
synonym: "C6H14N4O9P2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOYUHKALUMVCHB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18039
is_a: CHEBI:33558
is_a: CHEBI:58945

[Term]
id: CHEBI:60895
name: D-alpha-amino acid anion
def: "Any alpha-amino acid anion in which the parent amino acid has D-configuration." []
synonym: "D-alpha-amino carboxylate" RELATED [ChEBI:]
synonym: "D-alpha-amino acid anions" RELATED [ChEBI:]
synonym: "C2H3NO2R" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16733

[Term]
id: CHEBI:61085
name: 3-sulfino-L-alanine (1-)
def: "An alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "(2R)-2-ammonio-3-sulfinatopropanoate" RELATED [ChEBI:]
synonym: "3-sulfino-L-alanine" RELATED [UniProt:]
synonym: "(2R)-2-azaniumyl-3-sulfinatopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO4S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16345
relationship: is_conjugate_acid_of CHEBI:224037
is_a: CHEBI:33558

[Term]
id: CHEBI:61974
name: 3-sulfino-L-alanine(1-) residue
def: "An alpha-amino-acid residue anion derived from 3-sulfino-L-alanine(1-)." []
synonym: "3-sulfino-L-alanine residue" RELATED [UniProt:]
synonym: "C3H4NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61967

[Term]
id: CHEBI:61887
name: N-acetylglycinate
def: "An alpha-amino-acid anion arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3." []
synonym: "N-acetylglycinate anion" RELATED [ChEBI:]
synonym: "acetylaminoacetate" RELATED [ChEBI:]
synonym: "acetamidoacetate" RELATED [ChEBI:]
synonym: "N-acetylglycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylglycinate(1-)" RELATED [ChEBI:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:40410

[Term]
id: CHEBI:62225
name: S-sulfo-L-cysteinate(1-)
def: "An alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3." []
synonym: "(2R)-2-azaniumyl-3-(sulfonatosulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-sulfo-L-cysteine(1-)" RELATED [ChEBI:]
synonym: "S-sulfo-L-cysteine" RELATED [UniProt:]
synonym: "(R)-2-amino-3-(sulfothio)propanoate" RELATED [SUBMITTER:]
synonym: "S-sulfo-L-cysteinate" RELATED [ChEBI:]
synonym: "S-sulfo-L-cysteinate anion" RELATED [ChEBI:]
synonym: "(2R)-2-ammonio-3-(sulfonatosulfanyl)propanoate" RELATED [IUPAC:]
synonym: "C3H6NO5S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:27891

[Term]
id: CHEBI:62542
name: N-acetylmuramoyl-L-alaninate
def: "The alpha-amino-acid anion formed by loss of a proton from the carboxy group of N-acetylmuramoyl-L-alanine; principal microspecies at pH 7.3." []
synonym: "2-acetamido-3-O-[(2R)-1-{[(1S)-1-carboxylatoethyl]amino}-1-oxopropan-2-yl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-muramoyl-L-alanine(1-)" RELATED [SUBMITTER:]
synonym: "N-acetylmuramoyl-L-alaninate" EXACT [UniProt:]
synonym: "C14H23N2O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMUIFDBEVJCQA-GFBFODDVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28920
is_a: CHEBI:33558

[Term]
id: CHEBI:55393
name: (S)-piperazine-2-carboxylate
def: "An alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid." []
synonym: "(2S)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55392
relationship: is_conjugate_base_of CHEBI:58920
is_a: CHEBI:33558

[Term]
id: CHEBI:62936
name: homomethioninate
def: "The alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group." []
synonym: "2-amino-5-(methylsulfanyl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(methylsulfanyl)norvalinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "homomethionine anion" RELATED [ChEBI:]
synonym: "C6H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50707
is_a: CHEBI:33558

[Term]
id: CHEBI:62980
name: homoserinate
def: "An alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine." []
synonym: "2-amino-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-hydroxybutyrate" RELATED [ChEBI:]
synonym: "homoserine(1-)" RELATED [ChEBI:]
synonym: "homoserine anion" RELATED [ChEBI:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:30653

[Term]
id: CHEBI:62978
name: 4-hydroxyprolinate
def: "The alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline." []
synonym: "hydroxyprolinate" RELATED [ChEBI:]
synonym: "4-hydroxypyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyproline anion" RELATED [ChEBI:]
synonym: "hydroxyproline anion" RELATED [ChEBI:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CNC(C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:20392

[Term]
id: CHEBI:62979
name: 5-hydroxylysinate
def: "The alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine." []
synonym: "2,6-diamino-5-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxylysinate" RELATED [ChEBI:]
synonym: "C6H13N2O3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSMODUONRAFBET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:60175

[Term]
id: CHEBI:13941
name: carbamate
def: "An amino-acid anion that has formula CH2NO2." []
synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "Karbamat" RELATED [ChEBI:]
synonym: "Carbamat" RELATED [ChEBI:]
synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamate ion" RELATED [ChemIDplus:]
synonym: "CH2NO2" RELATED FORMULA [ChEBI:]
synonym: "NC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28616
is_a: CHEBI:37022

[Term]
id: CHEBI:5009
name: fenoxycarb
def: "A carbamate that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine." []
synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" RELATED [ChemIDplus:]
synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" RELATED [ChemIDplus:]
synonym: "Fenoxycarb" EXACT [KEGG COMPOUND:]
synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "Insegar" RELATED BRAND_NAME [NIST Chemistry WebBook:]
synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate" RELATED [ChEBI:]
synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13941
is_a: CHEBI:35618

[Term]
id: CHEBI:49095
name: beta-amino-acid anion
is_a: CHEBI:37022

[Term]
id: CHEBI:49096
name: 3-aminoisobutyrate
def: "A beta-amino-acid anion that has formula C4H8NO2." []
synonym: "3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aminoisobutyrate" RELATED [ChEBI:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(CN)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49095
relationship: is_conjugate_base_of CHEBI:27389

[Term]
id: CHEBI:18188
name: (S)-3-aminoisobutyrate
alt_id: CHEBI:41058
alt_id: CHEBI:11043
alt_id: CHEBI:18745
alt_id: CHEBI:6167
alt_id: CHEBI:390
def: "A 3-aminoisobutyrate that has formula C4H8NO2." []
synonym: "L-3-aminoisobutyrate" RELATED [ChEBI:]
synonym: "(S)-beta-aminoisobutyrate" RELATED [ChEBI:]
synonym: "BETA-AMINO ISOBUTYRATE" RELATED [PDBeChem:]
synonym: "L-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CN)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33094
is_a: CHEBI:49096

[Term]
id: CHEBI:49097
name: (R)-3-aminoisobutyrate
def: "A 3-aminoisobutyrate that has formula C4H8NO2." []
synonym: "(R)-beta-aminoisobutyrate" RELATED [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CN)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49096
relationship: is_conjugate_base_of CHEBI:16320

[Term]
id: CHEBI:49102
name: malonamate
def: "A beta-amino-acid anion that has formula C3H4NO3." []
synonym: "3-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49095
relationship: is_conjugate_base_of CHEBI:43991

[Term]
id: CHEBI:57857
name: N-acetyl-beta-alaninate
def: "Conjugate base of N-acetyl-beta-alanine; major species at pH 7.3." []
synonym: "N-acetyl-beta-alaninate(1-)" RELATED [ChEBI:]
synonym: "3-acetamidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-alaninate anion" RELATED [ChEBI:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49095

[Term]
id: CHEBI:63070
name: beta-alaninate
def: "A beta-amino-acid anion that is the conjugate base of beta-alanine." []
synonym: "beta-alaninate anion" RELATED [ChEBI:]
synonym: "beta-alaninate(1-)" RELATED [ChEBI:]
synonym: "3-aminopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49095
relationship: is_conjugate_base_of CHEBI:16958

[Term]
id: CHEBI:57415
name: N-(carboxylatoaminomethyl)urea
def: "Conjugate base of N-(carboxyaminomethyl)urea." []
synonym: "(carbamoylamino)methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCNC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEQOQFYJHRGZCD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15569
is_a: CHEBI:37022

[Term]
id: CHEBI:57808
name: xanthommatin(1-)
def: "Conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3." []
synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthommatin anion" RELATED [ChEBI:]
synonym: "C20H12N3O8" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLAHWTNCEYYDRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37022
relationship: is_conjugate_base_of CHEBI:16550

[Term]
id: CHEBI:37159
name: bromocarboxylic acid anion
is_a: CHEBI:37141
is_a: CHEBI:29067

[Term]
id: CHEBI:38411
name: chlorocarboxylic acid anion
synonym: "chlorocarboxylic acid anions" RELATED [ChEBI:]
synonym: "chlorocarboxylic acid anion" EXACT [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:36683

[Term]
id: CHEBI:38424
name: dichloromuconate(2-)
synonym: "dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloromuconate" RELATED [ChEBI:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38411

[Term]
id: CHEBI:38412
name: 2,4-dichloromuconate(2-)
def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." []
synonym: "2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichloromuconate" RELATED [ChEBI:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38424

[Term]
id: CHEBI:38425
name: 2,5-dichloromuconate(2-)
def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." []
synonym: "2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dichloromuconate" RELATED [ChEBI:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38424

[Term]
id: CHEBI:38427
name: 2,3,5-trichloro-cis,cis-muconate(1-)
synonym: "hydrogen (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38411
relationship: is_conjugate_acid_of CHEBI:19298
relationship: is_conjugate_base_of CHEBI:31069

[Term]
id: CHEBI:38426
name: (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate
def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." []
synonym: "(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38427

[Term]
id: CHEBI:38442
name: tetrachloromuconate(2-)
def: "A chlorocarboxylic acid anion that has formula C6Cl4O4." []
synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioate" RELATED [ChEBI:]
synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38411
relationship: is_conjugate_base_of CHEBI:38437

[Term]
id: CHEBI:38441
name: tetrachloro-cis,cis-muconate(2-)
def: "A tetrachloromuconate(2-) that has formula C6Cl4O4." []
synonym: "tetrachloro-cis,cis-muconate" RELATED [UM-BBD:]
synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-CCAGOZQPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38442
relationship: is_conjugate_base_of CHEBI:26887

[Term]
id: CHEBI:38716
name: carboxylic acid dianion
def: "Any dianion containing at least one carboxy group." []
synonym: "carboxylic acid dianions" RELATED [ChEBI:]
synonym: "carboxylic acid dianion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:51029
name: nedocromil(2-)
def: "A carboxylic acid dianion that has formula C19H15NO7." []
synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15NO7" RELATED FORMULA [ChEBI:]
synonym: "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38716
relationship: is_conjugate_base_of CHEBI:7492

[Term]
id: CHEBI:59433
name: 2-phospho-L-lactate
def: "The dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid." []
synonym: "2-phospho-L-lactate(2-)" RELATED [ChEBI:]
synonym: "(2S)-2-phospholactate(2-)" RELATED [ChEBI:]
synonym: "(2S)-2-phospholactate dianion" RELATED [ChEBI:]
synonym: "2-phospho-L-lactate dianion" RELATED [ChEBI:]
synonym: "(2S)-2-[(hydroxyphosphinato)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-phospholactate" RELATED [ChEBI:]
synonym: "C3H5O6P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38716
relationship: is_conjugate_base_of CHEBI:45013
is_a: CHEBI:58945

[Term]
id: CHEBI:38717
name: carboxylic acid trianion
def: "A trianion containing at least one carboxy group." []
synonym: "carboxylic acid trianions" RELATED [ChEBI:]
synonym: "carboxylic acid trianion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:59435
name: L-lactyl-2-diphospho-5'-guanosine(3-)
def: "The trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine." []
synonym: "(2S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:]
synonym: "(S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:]
synonym: "(2S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:]
synonym: "5'-O-[({[(1S)-1-carboxylatoethoxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:]
synonym: "(S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:]
synonym: "L-lactyl-2-diphospho-5'-guanosine" RELATED [UniProt:]
synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAIRGSHHKMPRGE-LJRSMJOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38717
relationship: is_conjugate_base_of CHEBI:59436
is_a: CHEBI:58945

[Term]
id: CHEBI:50690
name: atorvastatin(1-)
def: "A carboxylic acid anion that has formula C33H34FN2O5." []
synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H34FN2O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:39548

[Term]
id: CHEBI:50897
name: cefalotin(1-)
def: "A carboxylic acid anion that has formula C16H15N2O6S2." []
synonym: "C16H15N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIURVHNZVLADCM-IUODEOHRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:124991
is_a: CHEBI:29067

[Term]
id: CHEBI:52440
name: cephalosporin carboxylic acid anion
synonym: "cephalosporincarboxylate" RELATED [ChEBI:]
synonym: "cephalosporin carboxylate" RELATED [ChEBI:]
synonym: "cephalosporin carboxylates" RELATED [ChEBI:]
synonym: "cephalosporin carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:52439
name: cefmetazole(1-)
def: "A cephalosporin carboxylic acid anion that has formula C15H16N7O5S3." []
synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16N7O5S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3489

[Term]
id: CHEBI:52441
name: cefonicid(2-)
def: "A cephalosporin carboxylic acid anion that has formula C18H16N6O8S3." []
synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C18H16N6O8S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3491

[Term]
id: CHEBI:53652
name: cefamandole(1-)
def: "A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side groups." []
synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C18H17N6O5S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3480

[Term]
id: CHEBI:53655
name: cefoxitin(1-)
def: "A cephalosporin carboxylate anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side groups." []
synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N3O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:209807

[Term]
id: CHEBI:53657
name: cefazolin(1-)
def: "A cephalosporin carboxylate anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." []
synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13N8O4S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:474053

[Term]
id: CHEBI:53658
name: ceftriaxone(1-)
def: "A cephalosporin carboxylate anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." []
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17N8O7S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:29007

[Term]
id: CHEBI:53669
name: cefadroxil(1-)
def: "A cephalosporin carboxylate anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." []
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3479

[Term]
id: CHEBI:53670
name: cefotaxime(1-)
def: "A cephalosporin carboxylate anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." []
synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N5O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:204928

[Term]
id: CHEBI:53676
name: ceftazidime(1-)
def: "A cephalosporin carboxylate anion having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C22H21N6O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3508

[Term]
id: CHEBI:58415
name: deacetoxycephalosporin C(1-)
def: "Conjugate base of deacetoxycephalosporin C" []
synonym: "(6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNQIJOYQWYKBOW-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18229
is_a: CHEBI:52440

[Term]
id: CHEBI:59214
name: cefpiramide(1-)
def: "The anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide." []
synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefpiramide anion" RELATED [ChemIDplus:]
synonym: "C25H23N8O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:59213

[Term]
id: CHEBI:59217
name: cephapirin(1-)
def: "The anion of cephapirin obtained by removal of a proton form the carboxylic acid group." []
synonym: "cephapirin anion" RELATED [ChEBI:]
synonym: "7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:]
synonym: "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChEBI:]
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H16N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:554446

[Term]
id: CHEBI:59392
name: cephalexin(1-)
def: "The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin." []
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephalexin anion" RELATED [ChEBI:]
synonym: "cefalexin(1-)" RELATED [ChEBI:]
synonym: "cefalexin anion" RELATED [ChEBI:]
synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:3534

[Term]
id: CHEBI:57511
name: cephalosporin C(1-)
def: "Conjugate base of cephalosporin C." []
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephalosporin C anion" RELATED [ChEBI:]
synonym: "C16H20N3O8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15776
is_a: CHEBI:52440

[Term]
id: CHEBI:58366
name: deacetylcephalosporin C(1-)
def: "A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "deacetylcephalosporin C anion" RELATED [ChEBI:]
synonym: "C14H18N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWCFYHBHOFBVIV-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18065
is_a: CHEBI:52440

[Term]
id: CHEBI:52836
name: eosin YS(2-)
def: "An anionic fluorescin compound having bromo substituents in the 2-, 4-, 5- and 7-positions." []
synonym: "2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H6Br4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZXGXVQWEUFULR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:29067

[Term]
id: CHEBI:53664
name: dehydroglycinate
def: "The carboxylate anion of 1,2-didehydroglycine." []
synonym: "iminoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-iminoacetate" RELATED [UniProt:]
synonym: "C2H2NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVMUHOAONWHJBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:53647

[Term]
id: CHEBI:55358
name: (R)-piperazine-2-carboxylate
def: "Conjugate base of (R)-piperazine-2-carboxylic acid." []
synonym: "(2R)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:55357
relationship: is_conjugate_base_of CHEBI:58917

[Term]
id: CHEBI:58258
name: N-tetradecanoylglycylpeptide(1-)
def: "The monoanion formed by deprotonation of the terminal carboxy group of a N-tetradecanoylglycylpeptide." []
synonym: "C16H30NO3(C2H2NOR)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17739
is_a: CHEBI:29067

[Term]
id: CHEBI:58364
name: N(alpha)-acetylpeptide(1-)
def: "The monoanion formed by deprotonation of the terminal carboxy group of an N(alpha)-acetylpeptide." []
synonym: "N(alpha)-acetylpeptide" RELATED [UniProt:]
synonym: "C8H13N2O4" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18061
is_a: CHEBI:29067

[Term]
id: CHEBI:44515
name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate
def: "Conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." []
synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17N2O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:44604

[Term]
id: CHEBI:59140
name: precorrin carboxylic acid anion
def: "An anionic compound arising from deprotonation of one or more of the carboxyl groups in a precorrin derivative." []
synonym: "precorrin carboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:58532
name: precorrin-6Y(6-)
def: "Hexaanion of precorrin-6Y." []
synonym: "C44H50N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\[NH2+][C@@](C)([C@@H]5N=C(\\C=C([NH2+]1)\\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWRSYSRVTYBWJV-WFECKALKSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59140
relationship: is_conjugate_base_of CHEBI:27858

[Term]
id: CHEBI:58522
name: precorrin-3B(7-)
def: "Heptacarboxylate anion of precorrin-3B." []
synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H43N4O17" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(O)c2[nH]c(Cc3[nH]c(\\C=C4/N=C(/C=C5\\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJHZYYJBHKAUHS-NXWQJPGNSA-G" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27711
is_a: CHEBI:59140

[Term]
id: CHEBI:58518
name: precorrin-5(8-)
def: "Octacarboxylate anion of precorrin-5." []
synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H46N4O17" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUPXZNRNMLYOGK-FNFWWFRLSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27630
is_a: CHEBI:59140

[Term]
id: CHEBI:58513
name: precorrin-6X(8-)
def: "Octacarboxylate anion of precorrin-6X." []
synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H46N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOHWQLUTRKYCGZ-YTMGQXKNSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27513
is_a: CHEBI:59140

[Term]
id: CHEBI:58536
name: hydrogenobyrinic acid a,c-diamide(4-)
def: "Tetraanion of hydrogenobyrinic acid a,c-diamide" []
synonym: "C45H58N6O12" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMDOVLPFPOLFZ-IPUCCYEASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27914
is_a: CHEBI:59140

[Term]
id: CHEBI:58537
name: cob(II)yrinic acid a,c diamide(4-)
def: "Tetraanion of cob(II)yrinic acid a,c diamide." []
synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADMSJRJSGLGJI-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27937
is_a: CHEBI:59140

[Term]
id: CHEBI:58561
name: precorrin-3A(7-)
def: "Heptaanion of precorrin-3A." []
synonym: "C43H43N4O16" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C2\\[NH2+]\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AILJETHLKULYHE-IHDLTXBCSA-G" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59140
relationship: is_conjugate_base_of CHEBI:28307

[Term]
id: CHEBI:58575
name: cob(I)yrinate a,c diamide(5-)
def: "Pentaanion of cob(I)yrinic acid a,c diamide." []
synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKLHEMWEQJCPPF-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28531
is_a: CHEBI:59140

[Term]
id: CHEBI:58581
name: precorrin-8X(7-)
def: "Heptaanion of precorrin-8X." []
synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H53N4O14" RELATED FORMULA [ChEBI:]
synonym: "CC1C2=N[C@@](C)(CC3=N\\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGCZFSMEIXUSJY-FKUSVXTQSA-G" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28629
is_a: CHEBI:59140

[Term]
id: CHEBI:58827
name: precorrin-2(7-)
def: "Heptaanionic form of precorrin-2." []
synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "precorrin-2 heptaanion" RELATED [ChEBI:]
synonym: "C42H41N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQIIYZQTTMKFAU-ZNLOQLQNSA-G" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50602
is_a: CHEBI:59140

[Term]
id: CHEBI:58893
name: precorrin-1(8-)
def: "Octaanion of precorrin-1 arising from global deprotonation of the carboxy groups." []
synonym: "precorrin-1 octaanion" RELATED [ChEBI:]
synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H38N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJLVUWULFKHGFB-NZCAJUPMSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52469
is_a: CHEBI:59140

[Term]
id: CHEBI:60053
name: cobalt-precorrin-2(6-)
def: "Hexaanion of cobalt-precorrin-2 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-precorrin-2" RELATED [UniProt:]
synonym: "cobalt-precorrin-2 hexaanion" RELATED [ChEBI:]
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H38CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPWUMPIBDRUCPS-HZUOBFSFSA-E" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:3790
is_a: CHEBI:59140

[Term]
id: CHEBI:60060
name: cobalt-precorrin-3(6-)
def: "Hexaanion of cobalt-precorrin-3 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-precorrin-3" RELATED [UniProt:]
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H40CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+4/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXMGUHGNWRKQHH-LPFAUARPSA-E" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:3791
is_a: CHEBI:59140

[Term]
id: CHEBI:60061
name: cobalt-precorrin-4(5-)
def: "Pentaanion of cobalt-precorrin-4 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-precorrin-4" RELATED [UniProt:]
synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(9-)}cobaltate(5-) 1(1),2(1)-delta-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt-precorrin-4 pentaanion" RELATED [ChEBI:]
synonym: "C44H43CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQCSKTPDNIOPRC-QTESGACZSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:3792
is_a: CHEBI:59140

[Term]
id: CHEBI:60062
name: cobalt-precorrin-5A(3-)
def: "Trianion of cobalt-precorrin-5A having anionic carboxy groups and three of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-precorrin-5A" RELATED [UniProt:]
synonym: "C45H46CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@@]6(C)C(CC([O-])=O)=C(CCC([O-])=O)C7=[N+]6[Co+]55N3C12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C7)=[N+]51)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+5/p-8/t21?,24-,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRSJOMCGWADJFR-IBAGIMPYSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52488
is_a: CHEBI:59140

[Term]
id: CHEBI:60063
name: cobalt-precorrin-5B(6-)
def: "Hexaanion of cobalt-precorrin-5B having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-precorrin-5B" RELATED [UniProt:]
synonym: "C43H42CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+4/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXJUARDSMNQWOM-NXQAVURYSA-D" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52489
is_a: CHEBI:59140

[Term]
id: CHEBI:60064
name: cobalt-precorrin-6A(4-)
def: "Tetraanion of cobalt-precorrin-6A having anionic carboxy groups and three of the pyrrole nitrogens protonated together with a positively charged central cobalt atom; major species at pH 7.3." []
synonym: "cobalt-precorrin-6A" RELATED [UniProt:]
synonym: "C44H45CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co+]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+5/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQAQOHOJRKPIAI-IICGDJHVSA-E" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:3794
is_a: CHEBI:59140

[Term]
id: CHEBI:57769
name: precorrin-4(8-)
def: "Octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3." []
synonym: "precorrin-4 octaanion" RELATED [ChEBI:]
synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" RELATED [ChEBI:]
synonym: "C44H44N4O17" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOBDBIPWYQGVMM-VLMJWMIZSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16430
is_a: CHEBI:59140

[Term]
id: CHEBI:58323
name: hydrogenobyrinate(6-)
def: "A precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3." []
synonym: "hydrogenobyrinate hexaanion" RELATED [ChEBI:]
synonym: "C45H54N4O14" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-6/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMATQFDUQLSCD-IPUCCYEASA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17926
is_a: CHEBI:59140

[Term]
id: CHEBI:59360
name: hexacarboxylic acid anion
is_a: CHEBI:29067

[Term]
id: CHEBI:59227
name: mellitic acid hexaanion
def: "The hexacarboxylate anion of mellitic acid." []
synonym: "benzene-1,2,3,4,5,6-hexacarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mellitic acid(6-)" RELATED [ChEBI:]
synonym: "mellitate" RELATED [ChEBI:]
synonym: "mellitate(6-)" RELATED [ChEBI:]
synonym: "C12O12" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:41089
is_a: CHEBI:59360

[Term]
id: CHEBI:58803
name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate
def: "Conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid." []
synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate" RELATED [ChEBI:]
synonym: "C24H35O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49269
is_a: CHEBI:50160
is_a: CHEBI:29067

[Term]
id: CHEBI:58804
name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate
def: "Conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid." []
synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H33O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJVAMCYXFUWMLS-QUPGBHKMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49270
is_a: CHEBI:29067
is_a: CHEBI:50160

[Term]
id: CHEBI:60071
name: ertapenem(1-)
def: "The mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem." []
synonym: "C22H24N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:404903

[Term]
id: CHEBI:60268
name: phosphonatoformate
def: "The trianion resulting from the removal of three protons from phosphonoformic acid." []
synonym: "dioxidophosphanecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "foscarnet(3-)" RELATED [ChEBI:]
synonym: "CO5P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:127780

[Term]
id: CHEBI:60774
name: porfimer anion
def: "The anion resulting from the removal of a proton from evry carboxylic acid group of porfimer, a mixture of oligomers formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2." []
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:60652

[Term]
id: CHEBI:60909
name: (2S)-ethylmalonyl-CoA(5-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA." []
synonym: "(2S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:]
synonym: "(S)-ethylmalonyl-CoA(5-)" RELATED [ChEBI:]
synonym: "(2S)-ethylmalonyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxylatobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:]
synonym: "(2S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:]
synonym: "(S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:]
synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUGZQVCBBBEZQE-UQCJFRAESA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:60907

[Term]
id: CHEBI:43074
name: (3S)-3-hydroxy-3-methylglutaryl-CoA(5-)
def: "An acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA." []
synonym: "3-HYDROXY-3-METHYLGLUTARYL-COENZYME A" RELATED [PDBeChem:]
synonym: "C27H39N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CABVTRNMFUVUDM-VRHQGPGLSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15467

[Term]
id: CHEBI:61812
name: 6-(O-phosphocholine)oxyhexanoate(1-)
def: "A dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid." []
synonym: "6-(O-phosphocholine)oxyhexanoate anion" RELATED [ChEBI:]
synonym: "6-(O-phosphorylcholine)hydroxyhexanoate" RELATED [ChEBI:]
synonym: "6-(O-phosphorylcholine)hydroxycaproate" RELATED [ChEBI:]
synonym: "2,2-dimethyl-6-oxido-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700
is_a: CHEBI:29067
is_a: CHEBI:58944
relationship: is_conjugate_base_of CHEBI:61811
relationship: is_conjugate_base_of CHEBI:61810

[Term]
id: CHEBI:62766
name: beta-D-glucosyl crocetin(1-)
def: "A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3." []
synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucosyl crocetin" RELATED [UniProt:]
synonym: "C26H33O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVGODNZUEWDIPM-YXRLTKITSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:62765

[Term]
id: CHEBI:62770
name: beta-D-gentiobiosyl crocetin(1-)
def: "A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3." []
synonym: "trans-crocetin beta-D-gentiobiosyl ester(1-)" RELATED [ChEBI:]
synonym: "all-trans-crocetin mono(beta-D-gentiobiosyl) ester(1-)" RELATED [ChEBI:]
synonym: "beta-D-gentiobiosyl crocetin" RELATED [UniProt:]
synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "crocetin mono(beta-gentiobiosyl) ester(1-)" RELATED [ChEBI:]
synonym: "C32H43O14" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VULLCGFNYWDRHL-YJOFKXFJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:62769

[Term]
id: CHEBI:58422
name: chondroitin 4'-sulfate(2-)
def: "The organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate." []
synonym: "chondroitin 4'-sulfate" RELATED [UniProt:]
synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:18250
is_a: CHEBI:29067
is_a: CHEBI:61469

[Term]
id: CHEBI:62933
name: oxylipin anion
def: "A carboxylic acid anion that is the conjugate base of an oxylipin (any member of the group of bioactive lipids made by oxidation of polyunsaturated fatty acids)." []
relationship: is_conjugate_base_of CHEBI:61121
is_a: CHEBI:29067

[Term]
id: CHEBI:62937
name: eicosanoid anion
def: "The carboxylic acid anion that is the conjugate base of an eicosanoid, formed when the carboxy group is deprotonated." []
synonym: "eicosanoid anions" RELATED [ChEBI:]
synonym: "icosanoid anions" RELATED [ChEBI:]
synonym: "icosanoid anion" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:23899
is_a: CHEBI:29067

[Term]
id: CHEBI:63068
name: octacarboxylic acid anion
def: "A carboxylic acid anion formed by deprotonation of at least one of the eight carboxy groups of any octacarboxylic acid." []
synonym: "octacarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:57308
name: uroporphyrinogen III(8-)
def: "An octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III." []
synonym: "3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" RELATED [IUPAC:]
synonym: "3,3',3'',3'''-[3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUHWZXWWOFSFKF-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:15437
is_a: CHEBI:63068

[Term]
id: CHEBI:59139
name: gibberellin carboxylic acid anion
def: "A carboxylic acid anion arising from deprotonation of one or more carboxy groups of any gibberellin." []
synonym: "gibberellin monocarboxylic acid anions" RELATED [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:58524
name: gibberellin A1(1-)
alt_id: CHEBI:59506
def: "Conjugate base of gibberellin A1." []
synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLJLRLWOEMWYQK-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27717
is_a: CHEBI:59139

[Term]
id: CHEBI:58526
name: gibberellin A20(1-)
alt_id: CHEBI:59510
def: "Conjugate base of gibberellin A20." []
synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXFPYCSNYOFUCH-KQBHUUJHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27742
is_a: CHEBI:59139

[Term]
id: CHEBI:58554
name: gibberellin A44(1-)
alt_id: CHEBI:59509
def: "Conjugate base of gibberellin A44." []
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H25O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSBJAONOPKRVRR-YTJHIPEWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28211
is_a: CHEBI:59139

[Term]
id: CHEBI:58587
name: gibberellin A19(2-)
alt_id: CHEBI:59508
def: "Dicarboxylate anion of gibberellin A19." []
synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNCQCPQAMDQEBY-YTJHIPEWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28731
is_a: CHEBI:59139

[Term]
id: CHEBI:58590
name: gibberellin A3(1-)
def: "A gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3." []
synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28833
is_a: CHEBI:59139

[Term]
id: CHEBI:58594
name: gibberellin A8(1-)
alt_id: CHEBI:59507
def: "Conjugate base of gibberellin A8." []
synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin A8" RELATED [UniProt:]
synonym: "C19H23O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRRJZYYGOOHRC-UQJCXHNCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28861
is_a: CHEBI:59139

[Term]
id: CHEBI:57432
name: gibberellin A12 aldehyde(1-)
def: "Conjugate base of gibberellin A12 aldehyde." []
synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate" RELATED [ChEBI:]
synonym: "C20H27O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTUNYRXJKLWPY-LLCOKINKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15610
is_a: CHEBI:59139

[Term]
id: CHEBI:59791
name: gibberellin A3 O-beta-D-glucoside(1-)
def: "Conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group" []
synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H31O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUTOEZVIPGBMEA-HRHVLVCKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52076
is_a: CHEBI:59139

[Term]
id: CHEBI:37191
name: silicon oxoanion
is_a: CHEBI:37190
is_a: CHEBI:35406
is_a: CHEBI:24834

[Term]
id: CHEBI:29380
name: disilicate(6-)
def: "A silicon oxoanion that has formula O7Si2." []
synonym: "disilicate" RELATED [IUPAC:]
synonym: "[Si2O7](6-)" RELATED [IUPAC:]
synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disilikat" RELATED [ChEBI:]
synonym: "pyrosilicate" RELATED [ChEBI:]
synonym: "[O3SiOSiO3](6-)" RELATED [IUPAC:]
synonym: "O7Si2" RELATED FORMULA [ChEBI:]
synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUDCBYUNCUYIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327
is_a: CHEBI:37191

[Term]
id: CHEBI:29381
name: metasilicate
def: "A silicon oxoanion that has formula O10Si3." []
synonym: "-(-SiO3-)-n(2n-)" RELATED [IUPAC:]
synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "metasilicate" EXACT [IUPAC:]
synonym: "O10Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/q-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFQBWYTWHOTQFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327
is_a: CHEBI:37191

[Term]
id: CHEBI:48123
name: silicate ion
is_a: CHEBI:37191

[Term]
id: CHEBI:29241
name: silicate(4-)
def: "A silicate ion that has formula O4Si." []
synonym: "Silikat" RELATED [ChEBI:]
synonym: "silicate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO4](4-)" RELATED [IUPAC:]
synonym: "SiO4(4-)" RELATED [IUPAC:]
synonym: "orthosilicate" RELATED [ChEBI:]
synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orthosilikat" RELATED [ChEBI:]
synonym: "O4Si" RELATED FORMULA [ChEBI:]
synonym: "[O-][Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O4Si/c1-5(2,3)4/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPQQTUXANYXVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327
is_a: CHEBI:48123
relationship: is_conjugate_base_of CHEBI:48122

[Term]
id: CHEBI:48122
name: hydrogensilicate(3-)
def: "A silicate ion that has formula H3O4Si." []
synonym: "hydrogen(tetraoxidosilicate)(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSiO4(3-)" RELATED [IUPAC:]
synonym: "hydrogensilicate" RELATED [IUPAC:]
synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO3(OH)](3-)" RELATED [IUPAC:]
synonym: "hydrogen orthosilicate" RELATED [ChEBI:]
synonym: "hydrogen silicate" RELATED [ChEBI:]
synonym: "H3O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXFLGHKCCDDCPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48123
relationship: is_conjugate_acid_of CHEBI:29241
relationship: is_conjugate_base_of CHEBI:48124

[Term]
id: CHEBI:48124
name: dihydrogensilicate(2-)
def: "A silicate ion that has formula H2O4Si." []
synonym: "[SiO2(OH)2](2-)" RELATED [IUPAC:]
synonym: "H2SiO4(2-)" RELATED [IUPAC:]
synonym: "dihydrogensilicate" RELATED [IUPAC:]
synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen silicate" RELATED [ChEBI:]
synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen orthosilicate" RELATED [ChEBI:]
synonym: "H2O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEZYDDDHSRIKKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48123
relationship: is_conjugate_acid_of CHEBI:48122
relationship: is_conjugate_base_of CHEBI:48125

[Term]
id: CHEBI:48125
name: trihydrogensilicate(1-)
def: "A silicate ion that has formula H3O4Si." []
synonym: "H3SiO4(-)" RELATED [IUPAC:]
synonym: "trihydrogen silicate" RELATED [ChEBI:]
synonym: "trihydrogen orthosilicate" RELATED [ChEBI:]
synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydrogensilicate" RELATED [IUPAC:]
synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO(OH)3](-)" RELATED [IUPAC:]
synonym: "H3O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPJHDISCEXZBKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48123
relationship: is_conjugate_base_of CHEBI:26675
relationship: is_conjugate_acid_of CHEBI:48124

[Term]
id: CHEBI:35604
name: carbon oxoanion
def: "A negative ion consisting solely of carbon and oxygen  atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n." []
synonym: "oxocarbon anion" RELATED [ChEBI:]
synonym: "carbon oxoanions" RELATED [ChEBI:]
synonym: "carbon oxoanion" EXACT [ChEBI:]
synonym: "oxocarbon anions" RELATED [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:36963
is_a: CHEBI:35406

[Term]
id: CHEBI:41609
name: carbonate
alt_id: CHEBI:29201
alt_id: CHEBI:41605
def: "A carbon oxoanion that has formula CO3." []
synonym: "[CO3](2-)" RELATED [IUPAC:]
synonym: "CO3(2-)" RELATED [ChEBI:]
synonym: "Karbonat" RELATED [ChEBI:]
synonym: "carbonate" EXACT [IUPAC:]
synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBONATE ION" RELATED [PDBeChem:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:17544

[Term]
id: CHEBI:46721
name: carbonate salt
synonym: "carbonate salts" RELATED [ChEBI:]
is_a: CHEBI:23016

[Term]
id: CHEBI:46720
name: carbonate mineral
synonym: "carbonate minerals" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:46721

[Term]
id: CHEBI:29376
name: trioxidocarbonate(.1-)
def: "A carbon oxoanion that has formula CO3." []
synonym: "trioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonate radical" RELATED [ChEBI:]
synonym: "CO3(.-)" RELATED [IUPAC:]
synonym: "(CO3)(.-)" RELATED [IUPAC:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO3/c2-1(3)4/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHUXMBYIONRQQX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:29789

[Term]
id: CHEBI:29788
name: (dioxido)oxidocarbonate(.1-)
def: "A carbon oxoanion that has formula CO3." []
synonym: "(dioxido)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidoperoxidocarbonate(.1-)" RELATED [IUPAC:]
synonym: "OCOO(.-)" RELATED [IUPAC:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]O[C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:29790
is_a: CHEBI:36877

[Term]
id: CHEBI:17544
name: hydrogencarbonate
alt_id: CHEBI:40961
alt_id: CHEBI:22863
alt_id: CHEBI:5589
alt_id: CHEBI:13363
def: "A carbon oxoanion that has formula CHO3." []
synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bicarbonate" RELATED [UniProt:]
synonym: "HCO3(-)" RELATED [IUPAC:]
synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CO2(OH)](-)" RELATED [IUPAC:]
synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BICARBONATE ION" RELATED [PDBeChem:]
synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:]
synonym: "HCO3-" RELATED [KEGG COMPOUND:]
synonym: "Bicarbonate" RELATED [KEGG COMPOUND:]
synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acid carbonate" RELATED [KEGG COMPOUND:]
synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_acid_of CHEBI:41609
relationship: is_conjugate_base_of CHEBI:28976

[Term]
id: CHEBI:59712
name: squarate
def: "The conjugate base of hydrogensquarate, in which both the hydroxy groups in squaric acid have lost their protons." []
synonym: "squarate(2-)" RELATED [ChEBI:]
synonym: "squarate dianion" RELATED [ChEBI:]
synonym: "3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:59711

[Term]
id: CHEBI:62726
name: nitrosoperoxycarbonate(1-)
def: "A carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes." []
synonym: "nitrosoperoxycarbonate" RELATED [ChEBI:]
synonym: "nitrosoperoxycarbonate anion" RELATED [ChEBI:]
synonym: "ONOOCO2(-)" RELATED [SUBMITTER:]
synonym: "nitrosoperoxycarbonate(-1)" RELATED [ChEBI:]
synonym: "CNO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)OON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSZMOTXUZYNGAZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24837
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:62750
is_a: CHEBI:35800

[Term]
id: CHEBI:33443
name: halogen oxoanion
synonym: "halogen oxoanion" EXACT [ChEBI:]
synonym: "halogen oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:24471
is_a: CHEBI:24834

[Term]
id: CHEBI:33437
name: chlorine oxoanion
synonym: "chlorine oxoanion" EXACT [ChEBI:]
synonym: "chlorine oxoanions" RELATED [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33426
is_a: CHEBI:33443
is_a: CHEBI:23117

[Term]
id: CHEBI:49709
name: chlorate
alt_id: CHEBI:13967
alt_id: CHEBI:49708
def: "A chlorine oxoanion that has formula ClO3." []
synonym: "ClO3(-)" RELATED [IUPAC:]
synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO3](-)" RELATED [ChEBI:]
synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHLORATE ION" RELATED [PDBeChem:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33437
relationship: is_conjugate_base_of CHEBI:17322

[Term]
id: CHEBI:17441
name: chlorite
alt_id: CHEBI:13971
def: "A chlorine oxoanion that has formula ClO2." []
synonym: "[ClO2](-)" RELATED [ChEBI:]
synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2(-)" RELATED [IUPAC:]
synonym: "chlorite" EXACT [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33437
relationship: is_conjugate_base_of CHEBI:29219

[Term]
id: CHEBI:49706
name: perchlorate
alt_id: CHEBI:49705
alt_id: CHEBI:29220
def: "A chlorine oxoanion that has formula ClO4." []
synonym: "PERCHLORATE ION" RELATED [PDBeChem:]
synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO4](-)" RELATED [MolBase:]
synonym: "tetraoxochlorate(1-)" RELATED [IUPAC:]
synonym: "Chlorat(VII)" RELATED [ChEBI:]
synonym: "Perchlorat" RELATED [ChEBI:]
synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO4(-)" RELATED [IUPAC:]
synonym: "tetraoxochlorate(VII)" RELATED [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33437
relationship: is_conjugate_base_of CHEBI:29221

[Term]
id: CHEBI:29222
name: hypochlorite
def: "A chlorine oxoanion that has formula ClO." []
synonym: "Hypochlorit" RELATED [ChEBI:]
synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO(-)" RELATED [IUPAC:]
synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO](-)" RELATED [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQYVRQLZKVEZGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33437
relationship: is_conjugate_base_of CHEBI:24757
is_a: CHEBI:37750

[Term]
id: CHEBI:33444
name: bromine oxoanion
synonym: "bromine oxoanion" EXACT [ChEBI:]
synonym: "bromine oxoanions" RELATED [ChEBI:]
is_a: CHEBI:33443
is_a: CHEBI:22928

[Term]
id: CHEBI:29223
name: bromate
def: "A bromine oxoanion that has formula BrO3." []
synonym: "BrO3(-)" RELATED [IUPAC:]
synonym: "bromate" EXACT [IUPAC:]
synonym: "[BrO3](-)" RELATED [ChEBI:]
synonym: "Bromat" RELATED [ChEBI:]
synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDBWCPKPHAZSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33444
relationship: is_conjugate_base_of CHEBI:49382

[Term]
id: CHEBI:22923
name: bromate salts
def: "Any bromine oxoanion having bromate as the anionic component." []
synonym: "bromate salt" RELATED [ChEBI:]
synonym: "bromates" RELATED [ChEBI:]
synonym: "Bromatsalze" RELATED [ChEBI:]
synonym: "Bromatsalz" RELATED [ChEBI:]
is_a: CHEBI:33444

[Term]
id: CHEBI:29248
name: bromite
def: "A bromine oxoanion that has formula BrO2." []
synonym: "[BrO2](-)" RELATED [IUPAC:]
synonym: "bromite" EXACT [IUPAC:]
synonym: "dioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKSMCEUSSQTGBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33444
relationship: is_conjugate_base_of CHEBI:29247

[Term]
id: CHEBI:29246
name: perbromate
def: "A bromine oxoanion that has formula BrO4." []
synonym: "[BrO4](-)" RELATED [IUPAC:]
synonym: "perbromate" EXACT [IUPAC:]
synonym: "tetraoxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Br](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLYCMZGLHLKPPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33444
relationship: is_conjugate_base_of CHEBI:29245

[Term]
id: CHEBI:29250
name: hypobromite
def: "A bromine oxoanion that has formula BrO." []
synonym: "oxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypobromite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hypobromit" RELATED [ChEBI:]
synonym: "[BrO](-)" RELATED [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGJLWPGRMCADHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33444
relationship: is_conjugate_base_of CHEBI:29249

[Term]
id: CHEBI:33445
name: iodine oxoanion
synonym: "iodine oxoanion" EXACT [ChEBI:]
synonym: "iodine oxoanions" RELATED [ChEBI:]
is_a: CHEBI:33443
is_a: CHEBI:24860

[Term]
id: CHEBI:29226
name: iodate
def: "An iodine oxoanion that has formula IO3." []
synonym: "iodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO3(-)" RELATED [IUPAC:]
synonym: "[IO3](-)" RELATED [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]I(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICIWUVCWSCSTAQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33445
relationship: is_conjugate_base_of CHEBI:24857

[Term]
id: CHEBI:29230
name: iodite
def: "An iodine oxoanion that has formula IO2." []
synonym: "IO2(-)" RELATED [IUPAC:]
synonym: "iodite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO2](-)" RELATED [ChEBI:]
synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]I=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRPSOCQMBCNWFR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33445
relationship: is_conjugate_base_of CHEBI:29229

[Term]
id: CHEBI:49826
name: periodate
alt_id: CHEBI:49825
alt_id: CHEBI:29225
def: "An iodine oxoanion that has formula IO4." []
synonym: "PERIODATE" EXACT [PDBeChem:]
synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4(-)" RELATED [IUPAC:]
synonym: "periodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO4](-)" RELATED [MolBase:]
synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]I(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHIWWQKSHDUIBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33445
relationship: is_conjugate_base_of CHEBI:29149

[Term]
id: CHEBI:35769
name: pentaoxoiodate(3-)
synonym: "pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(dioxido-lambda(7)-iodanetriyl)trioxidanide" RELATED [ChEBI:]
synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:]
synonym: "[IO5](3-)" RELATED [ChEBI:]
synonym: "IO5(3-)" RELATED [IUPAC:]
synonym: "IO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33445

[Term]
id: CHEBI:29912
name: (SPY-5)-pentaoxoiodate(3-)
def: "A pentaoxoiodate(3-) that has formula IO5." []
synonym: "[IO5](3-)" RELATED [MolBase:]
synonym: "(SPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:]
synonym: "IO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35769

[Term]
id: CHEBI:35773
name: (TBPY-5)-pentaoxoiodate(3-)
def: "A pentaoxoiodate(3-) that has formula IO5." []
synonym: "(TBPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:]
synonym: "(TBPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35769

[Term]
id: CHEBI:35775
name: orthoperiodate ion
synonym: "orthoperiodate anions" RELATED [ChEBI:]
synonym: "orthoperiodate" RELATED [ChEBI:]
synonym: "orthoperiodate ions" RELATED [ChEBI:]
is_a: CHEBI:33445

[Term]
id: CHEBI:33446
name: orthoperiodate(1-)
def: "An orthoperiodate ion that has formula H4IO6." []
synonym: "tetrahydroxidodioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO2(OH)4](-)" RELATED [IUPAC:]
synonym: "H4IO6(-)" RELATED [IUPAC:]
synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)(O)(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29150
relationship: is_conjugate_acid_of CHEBI:33448
is_a: CHEBI:35775

[Term]
id: CHEBI:33448
name: orthoperiodate(2-)
def: "An orthoperiodate ion that has formula H3IO6." []
synonym: "trihydroxidotrioxidoiodate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO3(OH)3](2-)" RELATED [IUPAC:]
synonym: "H3IO6(2-)" RELATED [IUPAC:]
synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)(O)([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33446
relationship: is_conjugate_acid_of CHEBI:33449
is_a: CHEBI:35775

[Term]
id: CHEBI:33449
name: orthoperiodate(3-)
def: "An orthoperiodate ion that has formula H2IO6." []
synonym: "H2IO6(3-)" RELATED [IUPAC:]
synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO4(OH)2](3-)" RELATED [IUPAC:]
synonym: "H2IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33448
relationship: is_conjugate_acid_of CHEBI:33450
is_a: CHEBI:35775

[Term]
id: CHEBI:33450
name: orthoperiodate(4-)
def: "An orthoperiodate ion that has formula HIO6." []
synonym: "hydroxidopentaoxidoiodate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO6(4-)" RELATED [IUPAC:]
synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO5(OH)](4-)" RELATED [IUPAC:]
synonym: "HIO6" RELATED FORMULA [ChEBI:]
synonym: "OI([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33449
relationship: is_conjugate_acid_of CHEBI:29227
is_a: CHEBI:35775

[Term]
id: CHEBI:29227
name: orthoperiodate(5-)
def: "An orthoperiodate ion that has formula IO6." []
synonym: "hexaoxidoiodate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO6](5-)" RELATED [IUPAC:]
synonym: "IO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]I([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33450
is_a: CHEBI:35775

[Term]
id: CHEBI:29913
name: nonaoxidodiiodate(4-)
def: "An iodine oxoanion that has formula I2O9." []
synonym: "[O3I(mu-O)3IO3](4-)" RELATED [IUPAC:]
synonym: "nonaoxidodiiodate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tri-mu-oxido-bis(trioxidoiodate)(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "I2O9(4-)" RELATED [IUPAC:]
synonym: "I2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVYSMQOJSHVIJL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33445

[Term]
id: CHEBI:29232
name: hypoiodite
def: "An iodine oxoanion that has formula IO." []
synonym: "Hypoiodit" RELATED [ChEBI:]
synonym: "hypoiodite" EXACT [IUPAC:]
synonym: "[IO](-)" RELATED [IUPAC:]
synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O-]I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAUNBWYUJICUKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751
is_a: CHEBI:33445
relationship: is_conjugate_base_of CHEBI:29231

[Term]
id: CHEBI:47865
name: fluorine oxoanion
synonym: "fluorine oxoanions" RELATED [ChEBI:]
synonym: "fluorine oxoanion" EXACT [ChEBI:]
is_a: CHEBI:24062
is_a: CHEBI:33443

[Term]
id: CHEBI:47861
name: dioxidofluorate(1-)
def: "A fluorine oxoanion that has formula FO2." []
synonym: "fluoroniumdiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OFO(-)" RELATED [ChEBI:]
synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FO2](-)" RELATED [ChEBI:]
synonym: "FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][F+][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FO2/c2-1-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIFGGXCWBKFDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47865
relationship: is_conjugate_base_of CHEBI:47862
is_a: CHEBI:37752

[Term]
id: CHEBI:30244
name: hypofluorite
def: "A fluorine oxoanion that has formula FO." []
synonym: "FO(-)" RELATED [IUPAC:]
synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO anion" RELATED [NIST Chemistry WebBook:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "[O-]F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMUWIFNDNXXSQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37752
is_a: CHEBI:47865
relationship: is_conjugate_base_of CHEBI:47864

[Term]
id: CHEBI:33459
name: pnictogen oxoanion
synonym: "pnictogen oxoanion" EXACT [ChEBI:]
synonym: "pnictogen oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:33302

[Term]
id: CHEBI:33458
name: nitrogen oxoanion
synonym: "oxoanions of nitrogen" RELATED [ChEBI:]
synonym: "nitrogen oxoanion" EXACT [ChEBI:]
synonym: "nitrogen oxoanions" RELATED [ChEBI:]
is_a: CHEBI:33459
is_a: CHEBI:51143

[Term]
id: CHEBI:16301
name: nitrite
alt_id: CHEBI:7585
alt_id: CHEBI:14658
alt_id: CHEBI:44396
def: "The nitrogen oxoanion formed by loss of a proton from nitrous acid." []
synonym: "NO2(-)" RELATED [IUPAC:]
synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO2](-)" RELATED [IUPAC:]
synonym: "nitrite anion" RELATED [ChemIDplus:]
synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrit" RELATED [ChEBI:]
synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "nitrite(1-)" RELATED [ChemIDplus:]
synonym: "Nitrite" EXACT [KEGG COMPOUND:]
synonym: "NITRITE ION" RELATED [PDBeChem:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOVCWXUNBOPUCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:25567
is_a: CHEBI:62764
is_a: CHEBI:24834

[Term]
id: CHEBI:46648
name: nitrite salts
is_a: CHEBI:25549

[Term]
id: CHEBI:17632
name: nitrate
alt_id: CHEBI:14654
alt_id: CHEBI:44487
def: "The nitrogen oxoanion formed by loss of a proton from nitric acid." []
synonym: "[NO3](-)" RELATED [IUPAC:]
synonym: "nitrate(1-)" RELATED [ChemIDplus:]
synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO3(-)" RELATED [IUPAC:]
synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITRATE ION" RELATED [PDBeChem:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHNBFGGVMKEFGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:48107
is_a: CHEBI:62764
is_a: CHEBI:24834

[Term]
id: CHEBI:29270
name: peroxynitrate
def: "A nitrogen oxoanion that has formula NO4." []
synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO2(OO)](-)" RELATED [IUPAC:]
synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO4](-)" RELATED [IUPAC:]
synonym: "NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]ON(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO4/c2-1(3)5-4/h4H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:29271

[Term]
id: CHEBI:25941
name: peroxynitrite
def: "The nitrogen oxoanion formed by loss of a proton from peroxynitrous acid." []
synonym: "[NO(OO)](-)" RELATED [IUPAC:]
synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxynitrite" EXACT [IUPAC:]
synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]ON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26523
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:25942
is_a: CHEBI:62764

[Term]
id: CHEBI:50115
name: hyponitrite(1-)
alt_id: CHEBI:29274
alt_id: CHEBI:33460
def: "A nitrogen oxoanion that has formula HN2O2." []
synonym: "1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HN2O2](-)" RELATED [IUPAC:]
synonym: "2-hydroxydiazene-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HON=NO](-)" RELATED [IUPAC:]
synonym: "hydroxydiazenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidodinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2O2" RELATED FORMULA [ChEBI:]
synonym: "ON=N[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:14428
relationship: is_conjugate_acid_of CHEBI:18210

[Term]
id: CHEBI:18210
name: hyponitrite(2-)
alt_id: CHEBI:14427
alt_id: CHEBI:5838
def: "A nitrogen oxoanion that has formula N2O2." []
synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[N2O2](2-)" RELATED [IUPAC:]
synonym: "[ON=NO](2-)" RELATED [IUPAC:]
synonym: "2,3-diazy-1,4-dioxy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazenediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxido-1kappaO,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hyponitrite" RELATED [UniProt:]
synonym: "Hyponitrite" RELATED [KEGG COMPOUND:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]N=N[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:50115

[Term]
id: CHEBI:29773
name: aminooxidanide
def: "A nitrogen oxoanion that has formula H2NO." []
synonym: "aminooxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H2NO](-)" RELATED [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2NO/c1-2/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXKINMCYCKHYFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:15429

[Term]
id: CHEBI:55327
name: ethylnitronate
def: "A nitrogen oxoanion arising from deprotonation of nitroethane." []
synonym: "Nitroethane anion" RELATED [ChemIDplus:]
synonym: "aci-Nitroethane ion(1-)" RELATED [ChemIDplus:]
synonym: "Ethanenitronate" RELATED [ChemIDplus:]
synonym: "Nitroethane aci-anion" RELATED [ChemIDplus:]
synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YERBBVNYIKLXDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33458

[Term]
id: CHEBI:33461
name: phosphorus oxoanion
synonym: "phosphorus oxoanions" RELATED [ChEBI:]
synonym: "phosphorus oxoanion" EXACT [ChEBI:]
synonym: "oxoanions of phosphorus" RELATED [ChEBI:]
is_a: CHEBI:33459
is_a: CHEBI:26082
is_a: CHEBI:24834

[Term]
id: CHEBI:29198
name: phosphinate
def: "A phosphorus oxoanion that has formula H2O2P." []
synonym: "dihydridodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2O2](-)" RELATED [IUPAC:]
synonym: "PH2O2(-)" RELATED [IUPAC:]
synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:29031

[Term]
id: CHEBI:16215
name: phosphonate(2-)
alt_id: CHEBI:8154
alt_id: CHEBI:14820
alt_id: CHEBI:39856
def: "A phosphorus oxoanion that has formula HO3P." []
synonym: "PHO3(2-)" RELATED [IUPAC:]
synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PHO3](2-)" RELATED [IUPAC:]
synonym: "phosphonate" RELATED [IUPAC:]
synonym: "Phosphonate" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHONATE" RELATED [PDBeChem:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:33462

[Term]
id: CHEBI:30931
name: phosphonato group
synonym: "-P(O)(O(-))2" RELATED [IUPAC:]
synonym: "dioxidooxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphonato" EXACT IUPAC_NAME [IUPAC:]
synonym: "((-)O)2P(O)-" RELATED [IUPAC:]
synonym: "-PO3(2-)" RELATED [ChEBI:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30989
name: 1-aminocyclopropylphosphonate(2-)
def: "An organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." []
synonym: "1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3P" RELATED FORMULA [ChEBI:]
synonym: "NC1(CC1)P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44158
is_a: CHEBI:59635

[Term]
id: CHEBI:530615
name: cidofovir(2-)
def: "The dianion obtained by removal of two protons from the phosphonic acid group of cidofovir." []
synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cidofovir" RELATED [ChEMBL:]
synonym: "cidofovir dianion" RELATED [ChEBI:]
synonym: "C8H12N3O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn(C[C@@H](CO)OCP([O-])([O-])=O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFCHDSQECPREK-LURJTMIESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:16215
relationship: is_conjugate_base_of CHEBI:3696

[Term]
id: CHEBI:33462
name: phosphonate(1-)
def: "A phosphorus oxoanion that has formula H2O3P." []
synonym: "[PHO2(OH)](-)" RELATED [IUPAC:]
synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen phosphonate" RELATED [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([H])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_acid_of CHEBI:16215
relationship: is_conjugate_base_of CHEBI:44976

[Term]
id: CHEBI:44158
name: 1-aminocyclopropylphosphonate(1-)
alt_id: CHEBI:44157
alt_id: CHEBI:30988
def: "An organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." []
synonym: "1-aminocyclopropanephosphonate" RELATED [ChemIDplus:]
synonym: "1-AMINOCYCLOPROPYLPHOSPHONATE" RELATED [PDBeChem:]
synonym: "hydrogen 1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO3P" RELATED FORMULA [ChEBI:]
synonym: "NC1(CC1)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_acid_of CHEBI:30989
relationship: is_conjugate_base_of CHEBI:30987

[Term]
id: CHEBI:29262
name: diphosphonate(2-)
def: "A phosphorus oxoanion that has formula H2O5P2." []
synonym: "diphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2H2O5(2-)" RELATED [IUPAC:]
synonym: "[O2P(H)OP(H)(O)2](2-)" RELATED [IUPAC:]
synonym: "mu-oxido-bis(hydridodioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O5P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P([O-])(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:33463

[Term]
id: CHEBI:18036
name: triphosphate(5-)
alt_id: CHEBI:9744
alt_id: CHEBI:5926
def: "A triphosphate ion that has formula O10P3." []
synonym: "bis(tetraoxidophosphato)dioxidophosphate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P3O10(5-)" RELATED [IUPAC:]
synonym: "catena-triphosphate" RELATED [IUPAC:]
synonym: "Triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Tripolyphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inorganic triphosphate" RELATED [KEGG COMPOUND:]
synonym: "O10P3" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
is_a: CHEBI:15266
relationship: is_conjugate_base_of CHEBI:48316

[Term]
id: CHEBI:33463
name: diphosphonate(1-)
def: "A phosphorus oxoanion that has formula H3O5P2." []
synonym: "HP2H2O5(-)" RELATED [IUPAC:]
synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" RELATED [ChEBI:]
synonym: "H3O5P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_acid_of CHEBI:29262
relationship: is_conjugate_base_of CHEBI:29205

[Term]
id: CHEBI:35780
name: phosphate ion
synonym: "Pi" RELATED [ChEBI:]
synonym: "phosphate" RELATED [ChEBI:]
synonym: "phosphate ions" RELATED [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:18367
name: phosphate(3-)
alt_id: CHEBI:7793
alt_id: CHEBI:14791
alt_id: CHEBI:45024
def: "A phosphate ion that has formula O4P." []
synonym: "PO4(3-)" RELATED [IUPAC:]
synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO4](3-)" RELATED [IUPAC:]
synonym: "Orthophosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphate" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHATE ION" RELATED [PDBeChem:]
synonym: "O4P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43474
is_a: CHEBI:35780

[Term]
id: CHEBI:43474
name: hydrogenphosphate
alt_id: CHEBI:29139
alt_id: CHEBI:43470
def: "A phosphate ion that has formula HO4P." []
synonym: "[P(OH)O3](2-)" RELATED [MolBase:]
synonym: "[PO3(OH)](2-)" RELATED [IUPAC:]
synonym: "hydrogen phosphate" RELATED [ChEBI:]
synonym: "HPO4(2-)" RELATED [IUPAC:]
synonym: "hydrogen(tetraoxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentetraoxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROGENPHOSPHATE ION" RELATED [PDBeChem:]
synonym: "INORGANIC PHOSPHATE GROUP" RELATED [PDBeChem:]
synonym: "HO4P" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:39745
relationship: is_conjugate_acid_of CHEBI:18367
is_a: CHEBI:35780

[Term]
id: CHEBI:39745
name: dihydrogenphosphate
alt_id: CHEBI:29137
alt_id: CHEBI:39739
def: "A phosphate ion that has formula H2O4P." []
synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2PO4(-)" RELATED [IUPAC:]
synonym: "[PO2(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogentetraoxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIHYDROGENPHOSPHATE ION" RELATED [PDBeChem:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:43474
relationship: is_conjugate_base_of CHEBI:26078
is_a: CHEBI:35780

[Term]
id: CHEBI:62982
name: ammonium dihydrogen phosphate
def: "The ammonium salt of phosphoric acid (molar ratio 1:1)." []
synonym: "Ammonium dihydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "Primary ammonium phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium monophosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium hydrogen phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium orthophosphate dihydrogen" RELATED [ChemIDplus:]
synonym: "monoammonium phosphate" RELATED [SUBMITTER:]
synonym: "ammonium dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium acid phosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium dihydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "Monobasic ammonium phosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium acid phosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, monoammonium salt" RELATED [ChemIDplus:]
synonym: "Ammonium dihydrophosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium orthophosphate" RELATED [ChemIDplus:]
synonym: "Ammonium monobasic phosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium diacid phosphate" RELATED [ChemIDplus:]
synonym: "Monoammonium phosphate" RELATED [ChemIDplus:]
synonym: "Dihydrogen ammonium phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium biphosphate" RELATED [ChemIDplus:]
synonym: "H6NO4P" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])([H])[H].OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFVGISIMTYGQHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:29925
name: hydroxidotrioxidophosphate(.1-)
def: "A phosphate ion that has formula HO4P." []
synonym: "HOPO3(.-)" RELATED [IUPAC:]
synonym: "[PO3(OH)](.-)" RELATED [IUPAC:]
synonym: "hydroxidotrioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:35780
relationship: is_conjugate_acid_of CHEBI:29932

[Term]
id: CHEBI:29932
name: tetraoxidophosphate(.2-)
def: "A phosphate ion that has formula O4P." []
synonym: "tetraoxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO4(.2-)" RELATED [IUPAC:]
synonym: "[PO4](.2-)" RELATED [ChEBI:]
synonym: "O4P" RELATED FORMULA [ChEBI:]
synonym: "[O]P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:35780
relationship: is_conjugate_base_of CHEBI:29925

[Term]
id: CHEBI:35782
name: diphosphate ion
alt_id: CHEBI:14177
alt_id: CHEBI:35781
synonym: "diphosphate ions" RELATED [ChEBI:]
synonym: "PPi" RELATED [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:33017
name: diphosphate(1-)
def: "A diphosphate ion that has formula H3O7P2." []
synonym: "H3P2O7(-)" RELATED [IUPAC:]
synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O7P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:45212
relationship: is_conjugate_base_of CHEBI:29888
is_a: CHEBI:35782

[Term]
id: CHEBI:45212
name: diphosphate(2-)
alt_id: CHEBI:45208
alt_id: CHEBI:33018
def: "A diphosphate ion that has formula H2O7P2." []
synonym: "PYROPHOSPHATE 2-" RELATED [PDBeChem:]
synonym: "H2P2O7(2-)" RELATED [IUPAC:]
synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O7P2" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33017
relationship: is_conjugate_acid_of CHEBI:33019
is_a: CHEBI:35782

[Term]
id: CHEBI:33019
name: diphosphate(3-)
def: "A diphosphate ion that has formula HO7P2." []
synonym: "HP2O7(3-)" RELATED [IUPAC:]
synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO7P2" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45212
relationship: is_conjugate_acid_of CHEBI:18361
is_a: CHEBI:35782

[Term]
id: CHEBI:18361
name: diphosphate(4-)
alt_id: CHEBI:42009
alt_id: CHEBI:13420
def: "A diphosphate ion that has formula O7P2." []
synonym: "pyrophosphate ion" RELATED [ChemIDplus:]
synonym: "[O3POPO3](4-)" RELATED [IUPAC:]
synonym: "PPi" RELATED [KEGG COMPOUND:]
synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphosphate" RELATED [KEGG COMPOUND:]
synonym: "P2O7(4-)" RELATED [IUPAC:]
synonym: "Diphosphat" RELATED [ChEBI:]
synonym: "Pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "Pyrophosphat" RELATED [ChEBI:]
synonym: "DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "O7P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33019
is_a: CHEBI:35782

[Term]
id: CHEBI:26045
name: phosphite ion
is_a: CHEBI:33461

[Term]
id: CHEBI:45064
name: phosphite(3-)
alt_id: CHEBI:29197
alt_id: CHEBI:45060
def: "A phosphite ion that has formula O3P." []
synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3](3-)" RELATED [IUPAC:]
synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphit" RELATED [ChEBI:]
synonym: "PO3(3-)" RELATED [IUPAC:]
synonym: "phosphite" RELATED [IUPAC:]
synonym: "PHOSPHITE ION" RELATED [PDBeChem:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O3P/c1-4(2)3/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQSJGOWTSHOLKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26045
relationship: is_conjugate_base_of CHEBI:29259

[Term]
id: CHEBI:29258
name: dihydrogenphosphite
def: "A phosphite ion that has formula H2O3P." []
synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2PO3(-)" RELATED [IUPAC:]
synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen phosphite" RELATED [ChEBI:]
synonym: "[PO(OH)2] (-)" RELATED [IUPAC:]
synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLBIZNCSZLTDPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26045
relationship: is_conjugate_base_of CHEBI:36361
relationship: is_conjugate_acid_of CHEBI:29259

[Term]
id: CHEBI:29930
name: trioxidophosphate(.2-)
def: "A dihydrogenphosphite that has formula O3P." []
synonym: "PO3(.2-)" RELATED [IUPAC:]
synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3](.2-)" RELATED [ChEBI:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O]P([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O3P/c1-4(2)3/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVQGZXCFEVOXIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29258
is_a: CHEBI:36876

[Term]
id: CHEBI:29259
name: hydrogenphosphite
def: "A phosphite ion that has formula HO3P." []
synonym: "hydrogen phosphite" RELATED [IUPAC:]
synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO2(OH)](2-)" RELATED [IUPAC:]
synonym: "HPO3(2-)" RELATED [IUPAC:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBHRVZIGDIUCJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26045
relationship: is_conjugate_base_of CHEBI:29258
relationship: is_conjugate_acid_of CHEBI:45064

[Term]
id: CHEBI:29927
name: hydroxidodioxidophosphate(.1-)
def: "A phosphite ion that has formula HO3P." []
synonym: "hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO2(OH)](.-)" RELATED [IUPAC:]
synonym: "HOPO2(.-)" RELATED [IUPAC:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWXVWTQBRAAURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26045
is_a: CHEBI:36876

[Term]
id: CHEBI:30932
name: trioxidophosphate(1-)
def: "A phosphorus oxoanion that has formula O3P." []
synonym: "trioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3](-)" RELATED [ChEBI:]
synonym: "PO3(-)" RELATED [IUPAC:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEZVMMHDMIWARA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:29926
name: hydroxidooxidophosphate(.1-)
def: "A phosphorus oxoanion that has formula HO2P." []
synonym: "HOPO(.-)" RELATED [IUPAC:]
synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:]
synonym: "[PO(OH)](.-)" RELATED [IUPAC:]
synonym: "HO2P" RELATED FORMULA [ChEBI:]
synonym: "O[P][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2P/c1-3-2/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHBPWUCJNTURSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
is_a: CHEBI:36876

[Term]
id: CHEBI:44951
name: dioxidophosphate(1-)
alt_id: CHEBI:44950
alt_id: CHEBI:36362
def: "A phosphorus oxoanion that has formula O2P." []
synonym: "HYPOPHOSPHITE" RELATED [PDBeChem:]
synonym: "PO2(-)" RELATED [IUPAC:]
synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus oxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "[PO2](-)" RELATED [ChEBI:]
synonym: "O2P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:36363

[Term]
id: CHEBI:29928
name: (dioxido)hydroxidodioxidophosphate(.1-)
def: "A phosphorus oxoanion that has formula HO5P." []
synonym: "(dioxido)hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOPO4(.-)" RELATED [IUPAC:]
synonym: "[PO2(OH)(OO)](.-)" RELATED [IUPAC:]
synonym: "HO5P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])(=O)O[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:33461
relationship: is_conjugate_acid_of CHEBI:29933

[Term]
id: CHEBI:29933
name: (dioxido)trioxidophosphate(.2-)
def: "A phosphorus oxoanion that has formula O5P." []
synonym: "[PO3(OO)](.2-)" RELATED [ChEBI:]
synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO5(.2-)" RELATED [IUPAC:]
synonym: "O5P" RELATED FORMULA [ChEBI:]
synonym: "[O]OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:29928

[Term]
id: CHEBI:29285
name: peroxydiphosphate
def: "A phosphorus oxoanion that has formula O8P2." []
synonym: "mu-peroxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3POOPO3](4-)" RELATED [IUPAC:]
synonym: "[P2O8](4-)" RELATED [IUPAC:]
synonym: "peroxydiphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O8P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUGJFLYPGQISPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:16144
name: selenophosphate
alt_id: CHEBI:15078
alt_id: CHEBI:9101
def: "A phosphorus oxoanion that has formula O3PSe." []
synonym: "[PO3Se](3-)" RELATED [IUPAC:]
synonym: "trioxidoselenidophosphate(3-)" RELATED [IUPAC:]
synonym: "selenophosphate" EXACT [UniProt:]
synonym: "Selenophosphate" EXACT [KEGG COMPOUND:]
synonym: "O3PSe" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])([O-])=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:15266
name: triphosphate ion
synonym: "triphosphate ions" RELATED [ChEBI:]
synonym: "Triphosphat" RELATED [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:48313
name: triphosphate(1-)
def: "A triphosphate ion that has formula H4O10P3." []
synonym: "H4P3O10(-)" RELATED [IUPAC:]
synonym: "tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15266
relationship: is_conjugate_base_of CHEBI:39949
relationship: is_conjugate_acid_of CHEBI:48314

[Term]
id: CHEBI:48314
name: triphosphate(2-)
def: "A triphosphate ion that has formula H3O10P3." []
synonym: "H3P3O10(2-)" RELATED [IUPAC:]
synonym: "trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15266
relationship: is_conjugate_acid_of CHEBI:48315
relationship: is_conjugate_base_of CHEBI:48313

[Term]
id: CHEBI:48315
name: triphosphate(3-)
def: "A triphosphate ion that has formula H2O10P3." []
synonym: "H2P3O10(3-)" RELATED [IUPAC:]
synonym: "dihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15266
relationship: is_conjugate_base_of CHEBI:48314
relationship: is_conjugate_acid_of CHEBI:48316

[Term]
id: CHEBI:48316
name: triphosphate(4-)
def: "A triphosphate ion that has formula HO10P3." []
synonym: "hydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP3O10(4-)" RELATED [IUPAC:]
synonym: "HO10P3" RELATED FORMULA [ChEBI:]
synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15266
relationship: is_conjugate_acid_of CHEBI:18036
relationship: is_conjugate_base_of CHEBI:48315

[Term]
id: CHEBI:57801
name: cyclotriphosphate(3-)
def: "Trianion of cyclotriphosphoric acid; major species at pH 7.3." []
synonym: "cyclotriphosphate trianion" RELATED [ChEBI:]
synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O9P3" RELATED FORMULA [ChEBI:]
synonym: "[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZSFNUJOCKMOGB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16517
is_a: CHEBI:15266

[Term]
id: CHEBI:33125
name: oxidophosphate(1-)
def: "A phosphorus oxoanion that has formula OP." []
synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO(-)" RELATED [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "O=[P-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OP/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFBRJKRKUUTKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:29283
name: peroxyphosphate
def: "A phosphorus oxoanion that has formula O5P." []
synonym: "peroxyphosphate" EXACT [IUPAC:]
synonym: "[PO5](3-)" RELATED [IUPAC:]
synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3(OO)](3-)" RELATED [IUPAC:]
synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O5P" RELATED FORMULA [ChEBI:]
synonym: "[O-]OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPNNOLHYOHFJKL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:58618
name: hydrogenselenophosphate
def: "Dianionic form of selenophosphoric acid." []
synonym: "hydrogen phosphoroselenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3PSe" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])([O-])=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29269
is_a: CHEBI:33461

[Term]
id: CHEBI:16838
name: polyphosphate
alt_id: CHEBI:8315
alt_id: CHEBI:63301
alt_id: CHEBI:18842
alt_id: CHEBI:14861
def: "The phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units." []
synonym: "O4P(O3P)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:52641

[Term]
id: CHEBI:35776
name: arsenic oxoanion
synonym: "arsenic oxoanion" EXACT [ChEBI:]
synonym: "oxoanions of arsenic" RELATED [ChEBI:]
synonym: "arsenic oxoanions" RELATED [ChEBI:]
is_a: CHEBI:22632
is_a: CHEBI:33459

[Term]
id: CHEBI:29845
name: arsinite
def: "An arsenic oxoanion that has formula H2AsO." []
synonym: "dihydridooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsinite" EXACT [IUPAC:]
synonym: "AsH2O(-)" RELATED [IUPAC:]
synonym: "[AsH2O](-)" RELATED [ChEBI:]
synonym: "H2AsO" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2O/c1-2/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNYIGSRRUOMGQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:29844

[Term]
id: CHEBI:22629
name: arsenate ion
synonym: "arsenate ions" RELATED [ChEBI:]
synonym: "arsenate" RELATED [ChEBI:]
synonym: "arsenate anions" RELATED [ChEBI:]
is_a: CHEBI:35776

[Term]
id: CHEBI:29125
name: arsenate(3-)
alt_id: CHEBI:2844
alt_id: CHEBI:13856
def: "An arsenate ion resulting from the removal of three protons from arsenic acid." []
synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsO4(3-)" RELATED [IUPAC:]
synonym: "ARSENATE" RELATED [PDBeChem:]
synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO4](3-)" RELATED [IUPAC:]
synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsenate ion" RELATED [KEGG COMPOUND:]
synonym: "Arsenate" RELATED [KEGG COMPOUND:]
synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][As]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22629
relationship: is_conjugate_base_of CHEBI:48597

[Term]
id: CHEBI:48597
name: arsenate(2-)
def: "An arsenate ion resulting from the removal of two protons from arsenic acid." []
synonym: "HAsO4(2-)" RELATED [IUPAC:]
synonym: "[AsO3(OH)](2-)" RELATED [IUPAC:]
synonym: "hydroxidotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen arsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsHO4" RELATED FORMULA [ChEBI:]
synonym: "O[As]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22629
relationship: is_conjugate_acid_of CHEBI:29125
relationship: is_conjugate_base_of CHEBI:48600

[Term]
id: CHEBI:48440
name: arsonato group
synonym: "arsonato" EXACT IUPAC_NAME [IUPAC:]
synonym: "((-)O)2As(O)-" RELATED [IUPAC:]
synonym: "AsO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:48600
name: arsenate(1-)
def: "An arsenate ion resulting from the removal of one proton from arsenic acid." []
synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsO4(-)" RELATED [IUPAC:]
synonym: "[AsO2(OH)2](-)" RELATED [IUPAC:]
synonym: "AsH2O4" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22629
relationship: is_conjugate_acid_of CHEBI:48597
relationship: is_conjugate_base_of CHEBI:18231

[Term]
id: CHEBI:29754
name: arsonate
def: "An arsenic oxoanion that has formula HAsO3." []
synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsHO3](2-)" RELATED [IUPAC:]
synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsO3" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35776

[Term]
id: CHEBI:33410
name: arsonite(1-)
def: "An arsenic oxoanion that has formula AsH2O2." []
synonym: "hydridohydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen arsonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsHO(OH)](-)" RELATED [IUPAC:]
synonym: "AsH2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2O2/c2-1-3/h1-2H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGFRDTAHDQVRFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_acid_of CHEBI:29753
relationship: is_conjugate_base_of CHEBI:29847

[Term]
id: CHEBI:29753
name: arsonite(2-)
def: "An arsenic oxoanion that has formula AsHO2." []
synonym: "hydridodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsHO2](2-)" RELATED [IUPAC:]
synonym: "AsHO2" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsHO2/c2-1-3/h1H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPBCULOORJNCSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:33410

[Term]
id: CHEBI:14597
name: methylarsonite
def: "An arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid." []
synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[As(CH3)O2](2-)" RELATED [ChEBI:]
synonym: "methylarsonite" EXACT [UniProt:]
synonym: "CH3AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3AsO2/c1-2(3)4/h1H3/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMPSDEOAXJHSLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17826
is_a: CHEBI:35776

[Term]
id: CHEBI:22633
name: arsenite ion
def: "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid." []
synonym: "arsenite ions" RELATED [ChEBI:]
synonym: "arsenite anions" RELATED [ChEBI:]
is_a: CHEBI:35776
is_a: CHEBI:24834

[Term]
id: CHEBI:29866
name: arsenite(3-)
alt_id: CHEBI:13857
alt_id: CHEBI:2846
def: "An arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid." []
synonym: "ARSENITE" RELATED [PDBeChem:]
synonym: "AsO3(3-)" RELATED [IUPAC:]
synonym: "[AsO3](3-)" RELATED [IUPAC:]
synonym: "arsenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsorite" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsenite" RELATED [KEGG COMPOUND:]
synonym: "AsO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][As]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWTFKEBRIAXSMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22633
relationship: is_conjugate_base_of CHEBI:29243

[Term]
id: CHEBI:29243
name: arsenite(2-)
def: "An arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid." []
synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO2(OH)](2-)" RELATED [IUPAC:]
synonym: "hydrogen arsenite" RELATED [IUPAC:]
synonym: "HAsO3(2-)" RELATED [ChEBI:]
synonym: "AsHO3" RELATED FORMULA [ChEBI:]
synonym: "O[As]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJFGWSIMCQVVJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22633
relationship: is_conjugate_acid_of CHEBI:29866
relationship: is_conjugate_base_of CHEBI:29242

[Term]
id: CHEBI:29242
name: arsenite(1-)
def: "An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid." []
synonym: "dihydrogen arsenite" RELATED [IUPAC:]
synonym: "H2AsO3(-)" RELATED [ChEBI:]
synonym: "[AsO(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQLMHYSWFMLWBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22633
relationship: is_conjugate_acid_of CHEBI:29243
relationship: is_conjugate_base_of CHEBI:49900

[Term]
id: CHEBI:29846
name: arsinate
def: "An arsenic oxoanion that has formula AsH2O2." []
synonym: "AsH2O2(-)" RELATED [IUPAC:]
synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsinate" EXACT [IUPAC:]
synonym: "[AsH2(O)2](-)" RELATED [ChEBI:]
synonym: "AsH2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJWWIRSVNSXUAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:29840

[Term]
id: CHEBI:16223
name: dimethylarsinate
alt_id: CHEBI:4619
alt_id: CHEBI:14171
alt_id: CHEBI:48763
alt_id: CHEBI:23807
def: "The arsenic oxoanion that is the conjugate base of dimethylarsinic acid." []
synonym: "Kakodylat" RELATED [ChEBI:]
synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMA" RELATED [ChEBI:]
synonym: "[As(CH3)2O2](-)" RELATED [ChEBI:]
synonym: "Me2AsO2(-)" RELATED [ChEBI:]
synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:]
synonym: "CACODYLATE ION" RELATED [PDBeChem:]
synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48765
is_a: CHEBI:35776

[Term]
id: CHEBI:36921
name: antimony oxoanion
synonym: "oxoanions of antimony" RELATED [ChEBI:]
synonym: "antimony oxoanion" EXACT [ChEBI:]
synonym: "antimony oxoanions" RELATED [ChEBI:]
is_a: CHEBI:33459
is_a: CHEBI:50007
is_a: CHEBI:24834

[Term]
id: CHEBI:30295
name: antimonate(3-)
def: "An antimony oxoanion that has formula O4Sb." []
synonym: "[SbO4](3-)" RELATED [IUPAC:]
synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbO4(3-)" RELATED [IUPAC:]
synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[O-][Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4O.Sb/q;3*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBGMCBHGBSZGGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36921
relationship: is_conjugate_base_of CHEBI:36924

[Term]
id: CHEBI:30297
name: antimonite
def: "An antimony oxoanion that has formula O3Sb." []
synonym: "[SbO3](3-)" RELATED [ChEBI:]
synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbO3(3-)" RELATED [IUPAC:]
synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3O.Sb/q3*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXYAODGLKNBUTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36921

[Term]
id: CHEBI:36924
name: antimonate(2-)
def: "An antimony oxoanion that has formula HO4Sb." []
synonym: "hydroxidotrioxidoantimonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen antimonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbO3(OH)](2-)" RELATED [IUPAC:]
synonym: "HSbO4(2-)" RELATED [IUPAC:]
synonym: "HO4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAGSZIYMKBMMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36921
relationship: is_conjugate_acid_of CHEBI:30295
relationship: is_conjugate_base_of CHEBI:36923

[Term]
id: CHEBI:36923
name: antimonate(1-)
def: "An antimony oxoanion that has formula H2O4Sb." []
synonym: "dihydroxidodioxidoantimonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SbO4(-)" RELATED [IUPAC:]
synonym: "[SbO2(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([O-])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCPLSHWCQUYGTN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36921
relationship: is_conjugate_acid_of CHEBI:36924
relationship: is_conjugate_base_of CHEBI:30294

[Term]
id: CHEBI:33485
name: chalcogen oxoanion
synonym: "chalcogen oxoanions" RELATED [ChEBI:]
synonym: "chalcogen oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33304
is_a: CHEBI:35406

[Term]
id: CHEBI:33482
name: sulfur oxoanion
synonym: "sulfur oxoanions" RELATED [ChEBI:]
synonym: "oxoanions of sulfur" RELATED [ChEBI:]
synonym: "sulfur oxoanion" EXACT [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:33485

[Term]
id: CHEBI:15987
name: trithionate(2-)
alt_id: CHEBI:11095
alt_id: CHEBI:9749
alt_id: CHEBI:15267
alt_id: CHEBI:27152
def: "A sulfur oxide that has formula O6S3." []
synonym: "2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(O(3)S.S.SO(3))(2-)" RELATED [UniProt:]
synonym: "Trithionat" RELATED [ChEBI:]
synonym: "[S3O6](2-)" RELATED [IUPAC:]
synonym: "[O3SSSO3](2-)" RELATED [IUPAC:]
synonym: "(O3S.S.SO3)2-" RELATED [KEGG COMPOUND:]
synonym: "Trithionate" RELATED [KEGG COMPOUND:]
synonym: "O6S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-]S(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33483
is_a: CHEBI:48154

[Term]
id: CHEBI:33483
name: trithionate(1-)
def: "A sulfur oxoanion that has formula HO6S3." []
synonym: "[HS3O6](-)" RELATED [ChEBI:]
synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3SSS(O)2(OH)](-)" RELATED [ChEBI:]
synonym: "HO6S3" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:15987
relationship: is_conjugate_base_of CHEBI:29210

[Term]
id: CHEBI:16189
name: sulfate
alt_id: CHEBI:9335
alt_id: CHEBI:45687
alt_id: CHEBI:15135
def: "An inorganic anion that has formula O4S." []
synonym: "[SO4](2-)" RELATED [IUPAC:]
synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO4(2-)" RELATED [IUPAC:]
synonym: "sulphate ion" RELATED [ChEBI:]
synonym: "sulphate" RELATED [ChEBI:]
synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfate" EXACT [KEGG COMPOUND:]
synonym: "SULFATE ION" RELATED [PDBeChem:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:45696
is_a: CHEBI:48154
is_a: CHEBI:24834

[Term]
id: CHEBI:58958
name: organosulfate oxoanion
def: "An organic anion of general formula RS(=O)2O(-) where R is an organyl group." []
synonym: "organosulfate oxoanions" RELATED [ChEBI:]
synonym: "[O-]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:25704
is_a: CHEBI:33482

[Term]
id: CHEBI:23872
name: dodecyl sulfate
def: "An organosulfate oxoanion that has formula C12H25O4S." []
synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H25O4S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45599
is_a: CHEBI:58958

[Term]
id: CHEBI:8984
name: sodium dodecyl sulfate
def: "An alkyl sulfate that has formula C12H25NaO4S." []
synonym: "sodium lauryl sulphate" RELATED [ChemIDplus:]
synonym: "sodium dodecyl sulphate" RELATED [ChemIDplus:]
synonym: "SDS" RELATED [KEGG COMPOUND:]
synonym: "sodium dodecylsulfate" RELATED [ChemIDplus:]
synonym: "Sodium lauryl sulfate" RELATED [KEGG COMPOUND:]
synonym: "SLS" RELATED [ChemIDplus:]
synonym: "C12H25NaO4S" RELATED FORMULA [ChEBI:]
synonym: "C12H25O4S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29281

[Term]
id: CHEBI:58028
name: 6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol
def: "The conjugate base of 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol." []
synonym: "C22H35O22SR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17139
is_a: CHEBI:58958

[Term]
id: CHEBI:59696
name: steroid sulfate oxoanion
def: "A steroid sulfonic acid derivative in which an oxygen atom of the sulfate group(s) has been deprotonated." []
synonym: "steroid sulfate anions" RELATED [ChEBI:]
synonym: "steroid sulphate anion" RELATED [ChEBI:]
is_a: CHEBI:58958
is_a: CHEBI:50160

[Term]
id: CHEBI:58808
name: 5beta-scymnol sulfate(1-)
def: "Conjugate base of 5beta-scymnol sulfate." []
synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-scymnol sulfate anion" RELATED [ChEBI:]
synonym: "C27H47O9S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKUSPYUETNXNRO-JWBDLDPOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50107
is_a: CHEBI:59696

[Term]
id: CHEBI:58809
name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-)
def: "Conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate." []
synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion" RELATED [ChEBI:]
synonym: "C24H41O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKZKSSHAWFCVDU-JLIFGLSWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50109
is_a: CHEBI:59696

[Term]
id: CHEBI:58877
name: glycochenodeoxycholate 7-sulfate(2-)
def: "Dianion of glycochenodeoxycholic acid 7-sulfate arising from deprotonation of carboxylic acid and sulfate functions." []
synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfonatooxy)-5beta-cholan-24-yl]glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H41NO8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52031
is_a: CHEBI:59696

[Term]
id: CHEBI:60007
name: sulfoglycolithocholate(2-)
def: "Dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3." []
synonym: "N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfoglycolithocholate" RELATED [UniProt:]
synonym: "C26H41NO7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXBAFXQVZOILS-OETIFKLTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9347
is_a: CHEBI:59696
is_a: CHEBI:50160

[Term]
id: CHEBI:60050
name: estrone 3-sulfate(1-)
def: "The conjugate base of estrone 3-sulfate; major species at pH 7.3." []
synonym: "17-oxoestra-1,3,5(10)-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "estrone 3-sulfate anion" RELATED [ChEBI:]
synonym: "estrone 3-sulfate" RELATED [UniProt:]
synonym: "C18H21O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59696
relationship: is_conjugate_base_of CHEBI:17474

[Term]
id: CHEBI:57782
name: cortisol 21-sulfate(1-)
def: "Conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3." []
synonym: "cortisol 21-sulfate anion" RELATED [ChEBI:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H29O8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOVLCJDINAUYJW-VWUMJDOOSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16473
is_a: CHEBI:59696

[Term]
id: CHEBI:57905
name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate(1-)
def: "The conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3." []
synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate anion" RELATED [ChEBI:]
synonym: "17-oxoandrost-5-en-3beta-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dehydroepiandrosterone sulfate" RELATED [ChEBI:]
synonym: "C19H27O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16814
is_a: CHEBI:59696

[Term]
id: CHEBI:58301
name: taurolithocholic acid sulfate(2-)
def: "A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3." []
synonym: "2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "taurolithocholic acid sulfate dianion" RELATED [ChEBI:]
synonym: "C26H43NO8S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17864
is_a: CHEBI:59696

[Term]
id: CHEBI:58881
name: N-acetyl-D-hexosamine 1-phosphate(2-)
def: "Dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "2-acetamido-2-deoxy-1-O-phosphonatohexopyranose" RELATED [IUPAC:]
synonym: "[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxyhexopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52079
is_a: CHEBI:58958

[Term]
id: CHEBI:57531
name: L-serine O-sulfate(1-)
def: "Conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen." []
synonym: "(2S)-2-ammonio-3-(sulfonatooxy)propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFZGUGJDVUUGLK-REOHCLBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15829
is_a: CHEBI:58958

[Term]
id: CHEBI:58910
name: thyroxine sulfate(1-)
def: "Conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated." []
synonym: "2-azaniumyl-3-{4-[3,5-diiodo-4-(sulfonatooxy)phenoxy]-3,5-diiodophenyl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10I4NO7S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYXIJUZWSSQICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:53508
is_a: CHEBI:58958

[Term]
id: CHEBI:58021
name: glucotropeolin(1-)
def: "The conjugate base of glucotropeolin; major species at pH 7.3." []
synonym: "1-S-[2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucotropeolin anion" RELATED [ChEBI:]
synonym: "glucotropeolin" RELATED [UniProt:]
synonym: "C14H18NO9S2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17127
is_a: CHEBI:58958

[Term]
id: CHEBI:60091
name: alpha,alpha-trehalose-2-sulfate(1-)
def: "The conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group." []
synonym: "alpha,alpha-trehalose-2-sulfate anion" RELATED [ChEBI:]
synonym: "2-O-sulfonato-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O14S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVFKPISWLUJJIJ-LIZSDCNHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:60114

[Term]
id: CHEBI:60092
name: SL659
def: "The 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose." []
synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H51O15S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKFSXZFFUZRYPP-FJUFGMPQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60117
is_a: CHEBI:58958
is_a: CHEBI:62552

[Term]
id: CHEBI:60093
name: SL1278
def: "A derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions." []
synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H129O17S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLBEYZSJQKXCL-GSWBZTEGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60117
is_a: CHEBI:58958
is_a: CHEBI:62552

[Term]
id: CHEBI:60094
name: sulfolipid-1(1-)
def: "The conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group." []
synonym: "SL-1" RELATED [ChEBI:]
synonym: "6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfolipid-1" RELATED [SUBMITTER:]
synonym: "sulfolipid-1 anion" RELATED [ChEBI:]
synonym: "C148H285O20S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVUBWEWWCKPWSI-XCRVQMKQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
is_a: CHEBI:60117
relationship: is_conjugate_base_of CHEBI:26828
is_a: CHEBI:62552

[Term]
id: CHEBI:60095
name: S881
def: "Anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H79O6S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRERNRFGEDFLDC-ZPVGBEQKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958

[Term]
id: CHEBI:57806
name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-)
def: "Tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate tetraanion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N3O23P2S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPADIYKTUSHKJJ-RXKPRGQLSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16544
is_a: CHEBI:59737
is_a: CHEBI:58958

[Term]
id: CHEBI:57813
name: quercetin 3,3',7-trissulfate(3-)
def: "Trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups; major species at pH 7.3." []
synonym: "quercetin 3,3',7-trissulfate trianion" RELATED [ChEBI:]
synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfonatooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl disulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H7O16S3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWSKELVNYRIPTL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:16557

[Term]
id: CHEBI:57904
name: D-glucose 6-sulfate(1-)
def: "Conjugate base of D-glucose 6-sulfate; major species at pH 7.3." []
synonym: "6-O-sulfonato-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose 6-sulfate anion" RELATED [ChEBI:]
synonym: "C6H11O9S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCUVLMCXSDWQQC-SLPGGIOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16809
is_a: CHEBI:58958

[Term]
id: CHEBI:57935
name: oxidized Watasenia luciferin(2-)
def: "Dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3." []
synonym: "oxidized Watasenia luciferin dianion" RELATED [ChEBI:]
synonym: "4-(6-benzyl-5-{[4-(sulfonatooxy)phenyl]acetamido}pyrazin-2-yl)phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidised Watasenia luciferin dianion" RELATED [ChEBI:]
synonym: "oxidised Watasenia luciferin(2-)" RELATED [ChEBI:]
synonym: "C25H19N3O9S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIGFBCOUXJVZJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16877
is_a: CHEBI:58958

[Term]
id: CHEBI:58102
name: 2-N,6-O-disulfonato-D-glucosamine(2-)
def: "Dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3." []
synonym: "2-N,6-O-disulfonato-D-glucosamine dianion" RELATED [ChEBI:]
synonym: "2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-N,6-O-disulfonato-D-glucosamine" RELATED [ChEBI:]
synonym: "C6H11NO11S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQSMUQUKNCGJCT-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17316
is_a: CHEBI:58958

[Term]
id: CHEBI:58188
name: UDP-N-acetyl-D-galactosamine 4-sulfate(3-)
def: "Trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate trianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H24N3O20P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITVFJXYJMFKBES-RXKPRGQLSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17550
is_a: CHEBI:59737
is_a: CHEBI:58958

[Term]
id: CHEBI:58229
name: Watasenia luciferin(2-)
def: "A doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3." []
synonym: "Watasenia luciferin dianion" RELATED [ChEBI:]
synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfonatooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H19N3O9S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTGHKNQEZNRQKY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17675
is_a: CHEBI:58958

[Term]
id: CHEBI:58242
name: Renilla luciferyl sulfate(1-)
def: "An organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3." []
synonym: "Renilla luciferyl sulfate" RELATED [ChEBI:]
synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Renilla luciferyl sulfate anion" RELATED [ChEBI:]
synonym: "C26H20N3O5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWTNBXHOBWPZGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17706
is_a: CHEBI:58958

[Term]
id: CHEBI:58243
name: 5'-adenylyl sulfate(2-)
def: "An organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3." []
synonym: "5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-adenylyl sulfate dianion" RELATED [ChEBI:]
synonym: "adenosine 5'-phosphosulfate" RELATED [UniProt:]
synonym: "C10H12N5O10PS" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17709
is_a: CHEBI:58958
is_a: CHEBI:58945

[Term]
id: CHEBI:58254
name: quercetin 3-sulfate(2-)
def: "A flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3." []
synonym: "quercetin 3-sulfate dianion" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H8O10S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNAYVNOVGHZZLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60038
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:17730

[Term]
id: CHEBI:58261
name: methyl sulfate(1-)
def: "An organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3." []
synonym: "methyl sulfate anion" RELATED [ChEBI:]
synonym: "methyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3O4S" RELATED FORMULA [ChEBI:]
synonym: "COS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:17760

[Term]
id: CHEBI:58305
name: quercetin 3,3'-bissulfate(3-)
def: "A flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3." []
synonym: "quercetin 3,3'-bissulfate trianion" RELATED [ChEBI:]
synonym: "2-hydroxy-5-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVENNDDRCHLONB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
is_a: CHEBI:60038
relationship: is_conjugate_base_of CHEBI:17875

[Term]
id: CHEBI:58339
name: 3'-phosphonato-5'-adenylyl sulfate(4-)
def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3." []
synonym: "3'-phosphonato-5'-adenylyl sulfate tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-phosphosulfate tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine-5'-phosphosulfate" RELATED [UniProt:]
synonym: "3'-phosphonato-5'-adenylyl sulfate" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-phosphosulfate" RELATED [ChEBI:]
synonym: "3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAPS(4-)" RELATED [ChEBI:]
synonym: "PAPS" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-phosphosulfate(4-)" RELATED [ChEBI:]
synonym: "PAPS tetraanion" RELATED [ChEBI:]
synonym: "C10H11N5O13P2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17980
is_a: CHEBI:58945
is_a: CHEBI:58958

[Term]
id: CHEBI:58353
name: quercetin-7-olate 3,4'-bissulfate(3-)
def: "A flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3." []
synonym: "2-hydroxy-4-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quercetin-7-olate 3,4'-bissulfate" RELATED [ChEBI:]
synonym: "quercetin 3,4'-bissulfate trianion" RELATED [ChEBI:]
synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUUFJLJGMRBUTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:18030
is_a: CHEBI:60038

[Term]
id: CHEBI:58377
name: L-tyrosine methyl ester 4-sulfate(1-)
def: "An organosulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3." []
synonym: "L-tyrosine methyl ester 4-sulfate anion" RELATED [ChEBI:]
synonym: "L-tyrosine methyl ester 4-sulfate" RELATED [ChEBI:]
synonym: "methyl O-sulfonato-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12NO6S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBDFIILFQPTRLI-VIFPVBQESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18103
is_a: CHEBI:58958

[Term]
id: CHEBI:61041
name: 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose
def: "An organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group" []
synonym: "2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSSIKYJYLIRCAK-UHDFQWBXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:61044

[Term]
id: CHEBI:61046
name: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
def: "An organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group." []
synonym: "beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc(1-)" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc(1-)" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "C22H37N2O19S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTKWKEUJYJLARJ-VNYNYHFESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:61047

[Term]
id: CHEBI:61054
name: 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-)
def: "A doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" []
synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc(2-)" RELATED [ChEBI:]
synonym: "C28H46N2O27S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNKSDORESPCROL-DRPJQWSUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:61055

[Term]
id: CHEBI:62724
name: 4-hydroxyglucobrassicin(1-)
def: "An organosulfate oxoanion that is the conjugate base of 4-hydroxyglucobrassicin." []
synonym: "4-hydroxyglucobrassicin anion" RELATED [ChEBI:]
synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:1865

[Term]
id: CHEBI:62725
name: 4-methoxyglucobrassicin(1-)
synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:1890

[Term]
id: CHEBI:63270
name: N-acetyl-beta-D-galactosamine 6-sulfate(1-)
def: "An organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate." []
synonym: "beta-D-GalpNAc6S(1-)" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-6-O-sulfonato-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "C8H14NO9S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:44395

[Term]
id: CHEBI:45696
name: hydrogensulfate
alt_id: CHEBI:45693
alt_id: CHEBI:29199
def: "A sulfur oxoanion that has formula HO4S." []
synonym: "HYDROGEN SULFATE" RELATED [PDBeChem:]
synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO3(OH)](-)" RELATED [IUPAC:]
synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSO4(-)" RELATED [IUPAC:]
synonym: "hydrogensulfate" EXACT [IUPAC:]
synonym: "HO4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:16189
relationship: is_conjugate_base_of CHEBI:26836

[Term]
id: CHEBI:17359
name: sulfite
alt_id: CHEBI:45548
alt_id: CHEBI:15139
def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." []
synonym: "sulphite" RELATED [ChEBI:]
synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO3](2-)" RELATED [IUPAC:]
synonym: "SO3(2-)" RELATED [IUPAC:]
synonym: "SULFITE ION" RELATED [PDBeChem:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:17137
is_a: CHEBI:48154
is_a: CHEBI:24834

[Term]
id: CHEBI:17137
name: hydrogensulfite
alt_id: CHEBI:5598
alt_id: CHEBI:13367
def: "A sulfur oxoanion that has formula HO3S." []
synonym: "bisulfite" RELATED [ChemIDplus:]
synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)](-)" RELATED [IUPAC:]
synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrosulfite anion" RELATED [ChemIDplus:]
synonym: "HSO(3)(-)" RELATED [UniProt:]
synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bisulphite" RELATED [ChemIDplus:]
synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus:]
synonym: "HSO3(-)" RELATED [IUPAC:]
synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSO3-" RELATED [KEGG COMPOUND:]
synonym: "Hydrogen sulfite" RELATED [KEGG COMPOUND:]
synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:17359
relationship: is_conjugate_base_of CHEBI:48854

[Term]
id: CHEBI:45163
name: disulfate(2-)
alt_id: CHEBI:29212
alt_id: CHEBI:45160
def: "A sulfur oxide that has formula O7S2." []
synonym: "disulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S2O7](2-)" RELATED [IUPAC:]
synonym: "[O3SOSO3](2-)" RELATED [IUPAC:]
synonym: "disulfate ion" RELATED [ChemIDplus:]
synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYROSULFATE" RELATED [PDBeChem:]
synonym: "O7S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFNGKCDDZUSWLR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48154
is_a: CHEBI:33482

[Term]
id: CHEBI:26936
name: tetrathionate ion
is_a: CHEBI:33482

[Term]
id: CHEBI:33113
name: tetrathionate(1-)
def: "A tetrathionate ion that has formula HO6S4." []
synonym: "3-hydroxytrisulfane-1-sulfonate 3,3-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen tetrathionate" RELATED [IUPAC:]
synonym: "HO6S4" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26936
relationship: is_conjugate_base_of CHEBI:16853
relationship: is_conjugate_acid_of CHEBI:15226

[Term]
id: CHEBI:15226
name: tetrathionate(2-)
def: "A tetrathionate ion that has formula O6S4." []
synonym: "[S4O6](2-)" RELATED [IUPAC:]
synonym: "tetrathionate" RELATED [IUPAC:]
synonym: "tetrathionate ion(2-)" RELATED [ChemIDplus:]
synonym: "2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrathionat" RELATED [ChEBI:]
synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrathionate" RELATED [KEGG COMPOUND:]
synonym: "[O3SSSSO3](2-)" RELATED [IUPAC:]
synonym: "O6S4" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26936
relationship: is_conjugate_base_of CHEBI:33113
is_a: CHEBI:48154

[Term]
id: CHEBI:29404
name: tetrathionate(.3-)
def: "A tetrathionate ion that has formula O6S4." []
synonym: "[O3SSSSO3](.3-)" RELATED [IUPAC:]
synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S4O6](.3-)" RELATED [IUPAC:]
synonym: "O6S4" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVKDPWHLPBPIJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26936
is_a: CHEBI:48154

[Term]
id: CHEBI:29209
name: dithionate(2-)
def: "A sulfur oxide that has formula O6S2." []
synonym: "bis(trioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3SSO3](2-)" RELATED [IUPAC:]
synonym: "[S2O6](2-)" RELATED [IUPAC:]
synonym: "dithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33486
is_a: CHEBI:48154

[Term]
id: CHEBI:33486
name: dithionate(1-)
def: "A sulfur oxoanion that has formula HO6S2." []
synonym: "HS2O6(-)" RELATED [IUPAC:]
synonym: "hydrogen dithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:29209
relationship: is_conjugate_base_of CHEBI:29208

[Term]
id: CHEBI:42160
name: dithionite(2-)
alt_id: CHEBI:42154
alt_id: CHEBI:29206
def: "A sulfur oxide that has formula O4S2." []
synonym: "DITHIONITE" RELATED [PDBeChem:]
synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O2SSO2](2-)" RELATED [IUPAC:]
synonym: "[S2O4](2-)" RELATED [IUPAC:]
synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dithionit" RELATED [ChEBI:]
synonym: "O4S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48154
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33487

[Term]
id: CHEBI:33487
name: dithionite(1-)
def: "A sulfur oxoanion that has formula HO4S2." []
synonym: "HS2O4(-)" RELATED [ChEBI:]
synonym: "[(HO)(O)SSO2](-)" RELATED [ChEBI:]
synonym: "hydrogen dithionite" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:42160
relationship: is_conjugate_base_of CHEBI:29253

[Term]
id: CHEBI:9341
name: sulfinate
def: "A sulfur oxoanion that has formula HO2S." []
synonym: "SHO2(-)" RELATED [IUPAC:]
synonym: "[SHO2](-)" RELATED [IUPAC:]
synonym: "Sulfinate" EXACT [KEGG COMPOUND:]
synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUUPQKDIAURBJP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29213

[Term]
id: CHEBI:37785
name: organosulfinate
is_a: CHEBI:37784

[Term]
id: CHEBI:38100
name: benzenesulfinate
alt_id: CHEBI:32405
alt_id: CHEBI:22714
synonym: "[O-]S(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37785
relationship: is_conjugate_base_of CHEBI:32404

[Term]
id: CHEBI:18218
name: 2'-hydroxybiphenyl-2-sulfinate
alt_id: CHEBI:19409
alt_id: CHEBI:11462
def: "An organosulfinate that has formula C12H9O3S." []
synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9O3S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1-c1ccccc1S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44576
is_a: CHEBI:37785
is_a: CHEBI:24681

[Term]
id: CHEBI:22319
name: alkanesulfinate
is_a: CHEBI:37785

[Term]
id: CHEBI:58652
name: N(omega)-phosphohypotaurocyamine(2-)
def: "Dianion of N(omega)-phosphohypotaurocyamine." []
synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N3O5PS" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGZSALVJNJADDS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32989
is_a: CHEBI:22319

[Term]
id: CHEBI:29288
name: peroxysulfate(2-)
def: "A sulfur oxide that has formula O5S." []
synonym: "sulfuroperoxoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoperoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO5](2-)" RELATED [IUPAC:]
synonym: "peroxymonosulfate" RELATED [ChemIDplus:]
synonym: "peroxysulfate" RELATED [IUPAC:]
synonym: "[SO3(OO)](2-)" RELATED [IUPAC:]
synonym: "O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33523
is_a: CHEBI:48154

[Term]
id: CHEBI:33523
name: peroxysulfate(1-)
synonym: "HSO5(-)" RELATED [IUPAC:]
synonym: "hydrogen peroxysulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:29288
relationship: is_conjugate_base_of CHEBI:29286

[Term]
id: CHEBI:33524
name: hydroxidodioxidoperoxidosulfate(1-)
def: "A peroxysulfate(1-) that has formula HO5S." []
synonym: "sulfodioxidanide" RELATED [IUPAC:]
synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)(OO)](-)" RELATED [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33523

[Term]
id: CHEBI:33525
name: (dioxidanido)trioxidosulfate(1-)
def: "A peroxysulfate(1-) that has formula HO5S." []
synonym: "(hydroperoxysulfonyl)oxidanide" RELATED [ChEBI:]
synonym: "[SO3(OOH)](-)" RELATED [IUPAC:]
synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33523

[Term]
id: CHEBI:29406
name: tetraoxidosulfate(.1-)
def: "A sulfur oxide that has formula O4S." []
synonym: "SO4 radical anion" RELATED [NIST Chemistry WebBook:]
synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO4](.-)" RELATED [IUPAC:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
synonym: "[O]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIAGBSSWEZDNMT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29407
is_a: CHEBI:36876
is_a: CHEBI:48154

[Term]
id: CHEBI:29405
name: trioxidosulfate(.1-)
def: "A sulfur oxide that has formula O3S." []
synonym: "trioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO3](.-)" RELATED [IUPAC:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "[O]S([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3S/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPRXJFAFJFZWTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
is_a: CHEBI:36876
is_a: CHEBI:48154

[Term]
id: CHEBI:29820
name: dioxidosulfate(.1-)
def: "A sulfur oxide that has formula O2S." []
synonym: "dioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2](.-)" RELATED [ChEBI:]
synonym: "SO2(.-)" RELATED [IUPAC:]
synonym: "O2S" RELATED FORMULA [ChEBI:]
synonym: "[O]S[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2S/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29408
is_a: CHEBI:36876
is_a: CHEBI:48154

[Term]
id: CHEBI:29821
name: dioxidosulfate(2-)
def: "A sulfur oxide that has formula O2S." []
synonym: "dioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO2(2-)" RELATED [IUPAC:]
synonym: "[SO2](2-)" RELATED [ChEBI:]
synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33538
is_a: CHEBI:48154

[Term]
id: CHEBI:33538
name: hydroxidooxidosulfate(1-)
def: "A sulfur oxoanion that has formula HO2S." []
synonym: "hydroxidooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(hydroxythio)oxidanide" RELATED [ChEBI:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:29821
relationship: is_conjugate_base_of CHEBI:33536

[Term]
id: CHEBI:16094
name: thiosulfate(2-)
alt_id: CHEBI:15242
alt_id: CHEBI:9569
alt_id: CHEBI:45922
def: "An inorganic anion that has formula O3S2." []
synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC:]
synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2O3(2-)" RELATED [IUPAC:]
synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus:]
synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO3S](2-)" RELATED [IUPAC:]
synonym: "thiosulphate" RELATED [ChemIDplus:]
synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiosulfate" RELATED [KEGG COMPOUND:]
synonym: "Hyposulfite" RELATED [KEGG COMPOUND:]
synonym: "TETRATHIONATE" RELATED [PDBeChem:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33541
is_a: CHEBI:48154
is_a: CHEBI:24834

[Term]
id: CHEBI:33541
name: thiosulfate(1-)
synonym: "hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS2O3(-)" RELATED [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:16094
relationship: is_conjugate_base_of CHEBI:33540

[Term]
id: CHEBI:33542
name: trioxidosulfanidosulfate(1-)
def: "A thiosulfate(1-) that has formula HO3S2." []
synonym: "[SO3(SH)](-)" RELATED [IUPAC:]
synonym: "trioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]SS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33541

[Term]
id: CHEBI:33539
name: hydroxidodioxidosulfidosulfate(1-)
def: "A thiosulfate(1-) that has formula HO3S2." []
synonym: "hydroxidodioxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)S](-)" RELATED [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([S-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33541
relationship: is_conjugate_base_of CHEBI:5587

[Term]
id: CHEBI:33543
name: sulfonate
def: "The sulfur oxoanion formed by deprotonation of sulfonic acid." []
synonym: "sulfonates" RELATED [ChEBI:]
synonym: "[SHO3](-)" RELATED [IUPAC:]
synonym: "SHO3(-)" RELATED [IUPAC:]
synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDHFUVZGWQCTTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29214

[Term]
id: CHEBI:45536
name: sulfonato group
alt_id: CHEBI:45532
alt_id: CHEBI:29921
synonym: "SULFONATE GROUP" RELATED [PDBeChem:]
synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-S(O)2(O(-))" RELATED [IUPAC:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33554
name: organosulfonate oxoanion
def: "An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid." []
synonym: "organosulfonate" RELATED [ChEBI:]
synonym: "organosulfonate oxoanions" RELATED [ChEBI:]
synonym: "organosulfonates" RELATED [ChEBI:]
synonym: "[O-]S([*])(=O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33552
is_a: CHEBI:25696

[Term]
id: CHEBI:22713
name: arenesulfonate
synonym: "arenesulfonates" RELATED [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:22493
name: aminobenzenesulfonate
synonym: "aminobenzenesulfonates" RELATED [ChEBI:]
synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22713
is_a: CHEBI:48975

[Term]
id: CHEBI:15942
name: 2-aminobenzenesulfonate
alt_id: CHEBI:19466
alt_id: CHEBI:11520
def: "An aminobenzenesulfonate that has formula C6H6NO3S." []
synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1015
is_a: CHEBI:22493

[Term]
id: CHEBI:19963
name: 3-aminobenzenesulfonate
def: "An aminobenzenesulfonate that has formula C6H6NO3S." []
synonym: "m-aminobenzenesulfonic acid" RELATED [ChEBI:]
synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAJAQTYSTDTMCU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22493
relationship: is_conjugate_base_of CHEBI:27764

[Term]
id: CHEBI:20313
name: 4-aminobenzenesulfonate
def: "An aminobenzenesulfonate that has formula C6H6NO3S." []
synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22493
relationship: is_conjugate_base_of CHEBI:27500

[Term]
id: CHEBI:27023
name: toluene-4-sulfonate
def: "A toluene that has formula C7H7O3S." []
synonym: "4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-toluene sulfonate" RELATED [ChemIDplus:]
synonym: "4-toluenesulfonate" RELATED [UM-BBD:]
synonym: "p-toluenesulfonate" RELATED [UM-BBD:]
synonym: "4-toluene sulfonate" RELATED [ChemIDplus:]
synonym: "toluene-4-sulfonate" EXACT [UM-BBD:]
synonym: "4-methylbenzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "tosylate" RELATED [ChEBI:]
synonym: "C7H7O3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27024
is_a: CHEBI:22713
relationship: is_conjugate_base_of CHEBI:27849

[Term]
id: CHEBI:11944
name: 4-(hydroxymethyl)benzenesulfonate
synonym: "OCc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVQVMHASNBSOOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22713
relationship: is_conjugate_base_of CHEBI:18312

[Term]
id: CHEBI:11987
name: 4-formylbenzenesulfonate
synonym: "[H]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22713
relationship: is_conjugate_base_of CHEBI:18256

[Term]
id: CHEBI:33564
name: dihydroxybenzenesulfonate
is_a: CHEBI:22713

[Term]
id: CHEBI:33565
name: 2,3-dihydroxybenzenesulfonate
alt_id: CHEBI:11426
alt_id: CHEBI:20201
def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." []
synonym: "3-sulfocatechol" RELATED [UM-BBD:]
synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1cccc(c1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZYDKJOUEPFKMW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33564
relationship: is_conjugate_base_of CHEBI:27802

[Term]
id: CHEBI:20478
name: 3,4-dihydroxybenzenesulfonate
def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." []
synonym: "4-sulfocatechol" RELATED [UM-BBD:]
synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTPDITOEDOAWRU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33564
relationship: is_conjugate_base_of CHEBI:27758

[Term]
id: CHEBI:18896
name: 1,2-dihydroxynaphthalene-6-sulfonate
is_a: CHEBI:22713

[Term]
id: CHEBI:33207
name: p-chloromercuribenzenesulfonate
def: "An arylmercury compound that has formula C6H4ClHgO3S." []
synonym: "4-chloromercuribenzenesulfonate" RELATED [ChEBI:]
synonym: "chloro(4-sulfonatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4ClHgO3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEBDPRHFAWOND-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
relationship: is_conjugate_base_of CHEBI:33206
is_a: CHEBI:22713

[Term]
id: CHEBI:31695
name: indigocarmine
is_a: CHEBI:22713
is_a: CHEBI:24828

[Term]
id: CHEBI:32033
name: potassium 4-hydroxy-3-methoxybenzenesulfonate
is_a: CHEBI:22713

[Term]
id: CHEBI:38094
name: arenesulfonate ester
synonym: "arenesulfonate esters" RELATED [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:31991
name: phenol red
def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney." []
synonym: "alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone" RELATED [ChEBI:]
synonym: "Phenolsulfonphthalein" RELATED [KEGG COMPOUND:]
synonym: "4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide" RELATED [ChemIDplus:]
synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide" RELATED [ChEBI:]
synonym: "PSP" RELATED [ChemIDplus:]
synonym: "Phenol red" EXACT [KEGG COMPOUND:]
synonym: "C19H14O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BELBBZDIHDAJOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38087
is_a: CHEBI:33853
is_a: CHEBI:38088
is_a: CHEBI:38094

[Term]
id: CHEBI:8657
name: pyrazolate
is_a: CHEBI:38094
is_a: CHEBI:26410

[Term]
id: CHEBI:59146
name: 3-tosyloxymethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "dihydro-5,5-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methylbenzenesulfonate" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5-dimethyl-3-[(tosyloxy)methyl]dihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C14H18O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPFZKOVGENAVRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:59147
name: 3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C14H18O6S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLMYUNFAKDPFPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:59148
name: 3-(benzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a (benzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-[[(phenylsulfonyl)oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate" RELATED [ChEBI:]
synonym: "dihydro-5,5-dimethyl-3-[[(phenylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16O5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJKVLVWWXMKMBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:59149
name: 3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a (4-chlorobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15ClO5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDBZILYPRPDNTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094
is_a: CHEBI:36683

[Term]
id: CHEBI:59150
name: 3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a (4-nitrobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5-dimethyl-3-(4-nitrobenzenesulfonyloxy)methyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C13H15NO7S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWYMYLIHUQJMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094
is_a: CHEBI:35716

[Term]
id: CHEBI:59424
name: bromophenol blue
def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye." []
synonym: "3',3'',5',5''-tetrabromophenolsulfophthalein" RELATED [ChemIDplus:]
synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromophenol blue, sultone form" RELATED [ChEBI:]
synonym: "3',3'',5',5''-tetrabromophenolsulfonephthalein" RELATED [ChemIDplus:]
synonym: "C19H10Br4O5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDSAIICHUKSCKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38088
is_a: CHEBI:38094
is_a: CHEBI:38087
is_a: CHEBI:33853
is_a: CHEBI:37141

[Term]
id: CHEBI:61544
name: 5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone
def: "A butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "5,5-dimethyl-3-[(tosyloxy)ethyl]dihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C15H20O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKJRANIILUHHJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:61545
name: 3-\{[2-(4-methoxyphenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O6S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRUVELZYLVNPFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:61546
name: 3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "C14H18O5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRWFQIZZZNFANG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:61547
name: 3-\{[1-(4-chlorophenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "C14H17ClO5S" RELATED FORMULA [ChEBI:]
synonym: "CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBPUSATZGKKPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094
is_a: CHEBI:36683

[Term]
id: CHEBI:61549
name: 5,5-dimethyl-3-\{[1-(4-nitrophenylsulfonyl)oxy]ethyl\}-dihydro-2(3H)-furanone
def: "A butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-butyrolactone" RELATED [ChEBI:]
synonym: "C14H17NO7S" RELATED FORMULA [ChEBI:]
synonym: "CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADFXPKPWYXFXBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:38094
is_a: CHEBI:35716

[Term]
id: CHEBI:32137
name: sodium 3-ethyl-7-isopropylazulene-1-sulfonate
is_a: CHEBI:22713
is_a: CHEBI:38096

[Term]
id: CHEBI:47274
name: 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)
is_a: CHEBI:38831
is_a: CHEBI:22713
is_a: CHEBI:37141

[Term]
id: CHEBI:50012
name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonate
def: "An arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid." []
synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H42N12O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50010
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:22713

[Term]
id: CHEBI:50928
name: sorafenib tosylate
def: "An arenesulfonate that has formula C21H16ClF3N4O3.C7H8O3S." []
synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)" RELATED [ChemIDplus:]
synonym: "1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)" RELATED [ChemIDplus:]
synonym: "Nexavar" RELATED BRAND_NAME [DrugBank:]
synonym: "C21H16ClF3N4O3.C7H8O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "C28H24ClF3N4O6S" RELATED FORMULA [ChEBI:]
synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVDHYUQIDRJSTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:51491
name: cascade yellow
def: "A pyridinium ion that has formula C27H21N3O9S." []
synonym: "5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H21N3O9S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTIUZRZHZRYCJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:22713
is_a: CHEBI:38275
is_a: CHEBI:46812

[Term]
id: CHEBI:51923
name: calcium crimson
def: "An arenesulfonate that has formula C65H69N5O24S2." []
synonym: "5-[(4-{bis[(acetoxymethoxy)carbonyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}phenoxy)ethoxy]phenyl)sulfamoyl]-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C65H69N5O24S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(C(=O)OCOC(C)=O)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H65N5O24S2/c1-37(69)84-33-88-55(73)31-67(32-56(74)89-34-85-38(2)70)50-15-5-6-16-52(50)82-25-26-83-53-29-43(17-20-51(53)68(62(75)90-35-86-39(3)71)63(76)91-36-87-40(4)72)64-93(77,78)44-18-19-45(54(30-44)94(79,80)81)57-48-27-41-11-7-21-65-23-9-13-46(58(41)65)60(48)92-61-47-14-10-24-66-22-8-12-42(59(47)66)28-49(57)61/h5-6,15-20,27-30,64H,7-14,21-26,31-36H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSURMLDVPBQAQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:32170
name: sultamicillin tosylate
def: "An arenesulfonate that has formula C25H30N4O9S2.C7H8O3S." []
synonym: "Sultamicillin tosylate" EXACT [KEGG COMPOUND:]
synonym: "Sultamicillin tosilate" RELATED [KEGG COMPOUND:]
synonym: "C25H30N4O9S2.C7H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C32H38N4O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFCSPKNZHGIDQM-CGAOXQFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:53069
name: 2,4-dinitrobenzenesulfonate
def: "A benzenesulfonate anion with two nitro substituents in the 2- and 4-positions." []
synonym: "DNBS" RELATED [ChEBI:]
synonym: "2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N2O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:22713
relationship: is_conjugate_base_of CHEBI:53070

[Term]
id: CHEBI:53348
name: benzenesulfonate
def: "Any salt of benzenesulfonic acid." []
synonym: "benzenesulfonates" RELATED [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:2669
name: amlodipine benzenesulfonate
def: "The benzenesulfonate salt of amlodipine." []
synonym: "amlodipinum" RELATED INN [DrugBank:]
synonym: "amlodipine" RELATED INN [ChEBI:]
synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amlodipino" RELATED INN [DrugBank:]
synonym: "Amlodipine besylate" RELATED [KEGG DRUG:]
synonym: "Amlodipine besilate" RELATED [KEGG DRUG:]
synonym: "C20H25ClN2O5.C6H6O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "C26H31ClN2O8S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPBWCRDSRKPIDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348

[Term]
id: CHEBI:2915
name: atracurium besylate
def: "The bisbenzenesulfonate salt of atracurium." []
synonym: "atracurii besilas" RELATED INN [ChemIDplus:]
synonym: "besilate d'atracurium" RELATED INN [ChemIDplus:]
synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "besilato de atracurio" RELATED INN [ChemIDplus:]
synonym: "atracurium besilate" RELATED INN [KEGG DRUG:]
synonym: "C53H72N2O12.(C6H5O3S)2" RELATED FORMULA [KEGG DRUG:]
synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXZSQOVSEBAPGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348
is_a: CHEBI:35273

[Term]
id: CHEBI:3721
name: cisatracurium besylate
def: "The (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia." []
synonym: "(1R,1'R,2R,2'R)-atracurium besylate" RELATED [ChEBI:]
synonym: "cisatracurium besilate" RELATED [ChEBI:]
synonym: "cisatracurium dibenzenesulfonate" RELATED [ChEBI:]
synonym: "(1R-cis,1'R-cis)-atracurium besylate" RELATED [ChEBI:]
synonym: "(1R,1'R,2R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" RELATED [ChEBI:]
synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXZSQOVSEBAPGS-DONVQRBFSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348
is_a: CHEBI:35273
is_a: CHEBI:2915

[Term]
id: CHEBI:58976
name: p-azobenzenesulfonate
def: "The conjugate base of p-azobenzenesulfonic acid." []
synonym: "azobenzene-4-sulfonate" RELATED [ChEBI:]
synonym: "p-(phenylazo)benzenesulfonate" RELATED [ChEBI:]
synonym: "4-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:]
synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJMNDPOSKIBVGX-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348
relationship: is_conjugate_base_of CHEBI:58975

[Term]
id: CHEBI:60543
name: m-azobenzenesulfonate
def: "The conjugate base of m-azobenzenesulfonic acid." []
synonym: "azobenzene-3-sulfonate" RELATED [ChEBI:]
synonym: "3-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:]
synonym: "3-[(E)-phenyldiazenyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUUWITGRVBOIOF-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348
relationship: is_conjugate_base_of CHEBI:60544

[Term]
id: CHEBI:6781
name: mesoridazine besylate
def: "The benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid." []
synonym: "10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:]
synonym: "(+-)-10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:]
synonym: "mesoridazine benzenesulfonate" RELATED [ChemIDplus:]
synonym: "Serentil" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Lidanil" RELATED BRAND_NAME [ChEBI:]
synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Serentil" RELATED BRAND_NAME [ChEBI:]
synonym: "mesoridazine monobenzenesulfonate" RELATED [ChEBI:]
synonym: "thioridazine-2-sulfoxide besylate" RELATED [ChEBI:]
synonym: "Lidanar" RELATED BRAND_NAME [ChEBI:]
synonym: "NC 123" RELATED [ChemIDplus:]
synonym: "C27H32N2O4S3" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRJHBCPQHRVYBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53348

[Term]
id: CHEBI:3173
name: bretylium tosylate
def: "The tosylate salt of bretylium.  It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." []
synonym: "N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate" RELATED [ChemIDplus:]
synonym: "tosilato de bretilio" RELATED INN [ChemIDplus:]
synonym: "(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate" RELATED [ChEBI:]
synonym: "(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate" RELATED [ChemIDplus:]
synonym: "tosilate de bretylium" RELATED INN [ChemIDplus:]
synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bretylii tosilas" RELATED [ChemIDplus:]
synonym: "dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate" RELATED [ChemIDplus:]
synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate" RELATED [ChemIDplus:]
synonym: "(2-bromobenzyl)ethyldimethylammonium tosylate" RELATED [ChEBI:]
synonym: "C18H24BrNO3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVWNWTZZBKCOPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:22713

[Term]
id: CHEBI:22318
name: alkanesulfonate
synonym: "alkanesulfonates" RELATED [ChEBI:]
synonym: "an alkanesulfonate" RELATED [UniProt:]
synonym: "O3RS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:62080
name: propane-2-sulfonate
def: "An alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulphonic acid ." []
synonym: "isopropylsulfonate" RELATED [ChEBI:]
synonym: "propane-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propanesulfonate" RELATED [ChEBI:]
synonym: "isopropanesulfonate" RELATED [ChEBI:]
synonym: "C3H7O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDXKIMMSFCCFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22318
relationship: is_conjugate_base_of CHEBI:62079

[Term]
id: CHEBI:62081
name: 1,1-diunsubstituted alkanesulfonate
def: "An alkanesulfonate in which the carbon at position 1 is attached to at least two hydrogens." []
synonym: "1,1-di-unsubstituted alkanesulfonates" RELATED [ChEBI:]
synonym: "1,1-di-unsubstituted alkanesulfonate" RELATED [ChEBI:]
synonym: "1,1-diunsubstituted alkanesulfonates" RELATED [ChEBI:]
synonym: "CH2O3RS" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([*])S([O-])(=O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22318

[Term]
id: CHEBI:61911
name: butane-1-sulfonate
def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl." []
synonym: "butane-1-sulfonate(1-)" RELATED [ChEBI:]
synonym: "Butan-1-sulfonat" RELATED [ChEBI:]
synonym: "butane-1-sulfonate" EXACT [UniProt:]
synonym: "n-Butylsulfonatanion" RELATED [ChEBI:]
synonym: "1-butanesulfonic acid (1-)" RELATED [SUBMITTER:]
synonym: "n-butyl-1-sulfonate (1-)" RELATED [SUBMITTER:]
synonym: "butane-1-sulfonic acid anion" RELATED [ChEBI:]
synonym: "1-butanesulfonate" RELATED [ChEBI:]
synonym: "butane-1-sulfonic acid (1-)" RELATED [SUBMITTER:]
synonym: "C4H9O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:61958
is_a: CHEBI:62081

[Term]
id: CHEBI:61909
name: ethanesulfonate
def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl." []
synonym: "ethylsulfonate" RELATED [ChEBI:]
synonym: "ethylsulphonate" RELATED [ChEBI:]
synonym: "ethanesulfonate anion" RELATED [ChEBI:]
synonym: "ethanesulphonate" RELATED [ChEBI:]
synonym: "ethanesulfonic acid anion" RELATED [ChEBI:]
synonym: "1-ethanesulfonate" RELATED [ChEBI:]
synonym: "2-ethanesulfonate" RELATED [ChEBI:]
synonym: "ethane sulphonate" RELATED [ChEBI:]
synonym: "Aethansulfonat" RELATED [ChEBI:]
synonym: "ethane-1-sulfonate" RELATED [UniProt:]
synonym: "C2H5O3S" RELATED FORMULA [ChEBI:]
synonym: "CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:42465
is_a: CHEBI:62081

[Term]
id: CHEBI:61904
name: isethionate
def: "The alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3." []
synonym: "2-Hydroxyethanesulfonate(1-)" RELATED [SUBMITTER:]
synonym: "2-hydroxyethane-1-sulfonate" RELATED [UniProt:]
synonym: "Isethionate(1-)" RELATED [SUBMITTER:]
synonym: "C2H5O4S" RELATED FORMULA [ChEBI:]
synonym: "OCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1157
is_a: CHEBI:62081

[Term]
id: CHEBI:25224
name: methanesulfonate
def: "A 1,1-diunsubstituted alkanesulfonate that has formula CH3O3S." []
synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylsulfonate" RELATED [UM-BBD:]
synonym: "CH3O3S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27376
is_a: CHEBI:62081

[Term]
id: CHEBI:31696
name: indocyanine green
def: "A benzoindole that has formula C43H47N2NaO6S2." []
synonym: "Cardio-Green" RELATED [ChemIDplus:]
synonym: "sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "indocyanine green" EXACT [ChemIDplus:]
synonym: "Fox Green" RELATED [ChemIDplus:]
synonym: "C43H47N2NaO6S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOFVSTNWEDAEEK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:38111
is_a: CHEBI:62081

[Term]
id: CHEBI:32913
name: hexadecane-1-sulfonate
def: "A 1,1-diunsubstituted alkanesulfonate that has formula C16H33O3S." []
synonym: "cetylsulfonate" RELATED [ChEBI:]
synonym: "hexadecane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H33O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43043
is_a: CHEBI:62081

[Term]
id: CHEBI:1418
name: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate
is_a: CHEBI:62081

[Term]
id: CHEBI:32970
name: 2-aminoethanesulfonate
def: "A 1,1-diunsubstituted alkanesulfonate that has formula C2H6NO3S." []
synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62081

[Term]
id: CHEBI:39045
name: 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate
def: "A BES that has formula C6H15NO5S." []
synonym: "2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](CCO)(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39043
relationship: is_conjugate_acid_of CHEBI:39046
is_a: CHEBI:62081

[Term]
id: CHEBI:39046
name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonate
def: "A BES that has formula C6H14NO5S." []
synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39043
relationship: is_conjugate_base_of CHEBI:39045
relationship: is_conjugate_base_of CHEBI:39041
is_a: CHEBI:62081

[Term]
id: CHEBI:39062
name: 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate
def: "A ACES that has formula C4H10N2O4S." []
synonym: "2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39061
is_a: CHEBI:62081

[Term]
id: CHEBI:31350
name: carbazochrome sodium sulfonate
is_a: CHEBI:24828
is_a: CHEBI:33554

[Term]
id: CHEBI:38045
name: Cy3-monofunctional dye(1-)
synonym: "[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOVMUUCAZOFIQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37987
is_a: CHEBI:33554

[Term]
id: CHEBI:38047
name: Cy5-monofunctional dye(1-)
def: "A Cy5 dye that has formula C37H42N3O10S2." []
synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H42N3O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXWLHDCCGVWTDZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:33554

[Term]
id: CHEBI:39006
name: 2-(N-morpholino)ethanesulfonate
def: "A MES that has formula C6H12NO4S." []
synonym: "2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:]
synonym: "2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:39005
relationship: is_conjugate_base_of CHEBI:39408
is_a: CHEBI:39010

[Term]
id: CHEBI:48547
name: triflate
def: "An organosulfonate oxoanion that has formula CF3O3S." []
synonym: "trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3SO3(-)" RELATED [ChEBI:]
synonym: "TfO(-)" RELATED [ChEBI:]
synonym: "Trifluormethansulfonat" RELATED [ChEBI:]
synonym: "Triflat" RELATED [ChEBI:]
synonym: "CF3O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:48511

[Term]
id: CHEBI:51128
name: acamprosate(1-)
def: "An organosulfonate oxoanion that has formula C5H10NO4S." []
synonym: "3-acetamidopropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52740
name: DY-782(2-)
def: "The anion of DY-782." []
synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H48N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNVPTVBOZDYWJL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52790
name: Alexa Fluor 480(3-)
def: "The anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." []
synonym: "2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H11N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37929

[Term]
id: CHEBI:52791
name: Alexa Fluor 430(1-)
def: "A chromenone that has formula C27H27F3NO9S." []
synonym: "[9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H27F3NO9S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2C1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28F3NO9S/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGZAMNKHXVUYLI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445
is_a: CHEBI:38275
is_a: CHEBI:33554

[Term]
id: CHEBI:51484
name: Alexa Fluor 430
def: "A chromenone that has formula C32H42F3N3O9S." []
synonym: "Alexa Fluor 430 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "N,N-diethylethanaminium [9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H42F3N3O9S" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2C1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28F3NO9S.C6H15N/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33;1-4-7(5-2)6-3/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSCSIUDRPJQHTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037
is_a: CHEBI:38445
is_a: CHEBI:38275

[Term]
id: CHEBI:52821
name: DY-631(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." []
synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJTQASBWGKXGQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52822
name: DY-633(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." []
synonym: "2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H47N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDIIPKBJLVGAQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52823
name: DY-636(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end." []
synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H45N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEZIPWNLFSPNKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52824
name: DY-651(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." []
synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H49N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIJLEYBNUJYTPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52825
name: DY-676(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." []
synonym: "3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H45N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBMAAKLVCZOOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52827
name: DY-681(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." []
synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKHCUIVOUVDSDS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52833
name: DY-731(1-)
def: "An anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end." []
synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H47N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHBJDLINWYCBBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52830
name: DY-701(1-)
def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." []
synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H43N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCQHXXGZKXIVIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52834
name: DY-751(1-)
def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." []
synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H51N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFSBZTYYAVSYOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52835
name: DY-776(1-)
def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." []
synonym: "3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H47N2O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDUPAVSAWSACQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52861
name: pyranine(3-)
def: "A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions." []
synonym: "8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H7O10S3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBJOZRVSMLPASY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_parent_hydride CHEBI:39106

[Term]
id: CHEBI:52866
name: lissamine rhodamine anion
def: "An anionic fluorescent dye derived from sulforhodamine." []
synonym: "lissamine rhodamine(1-)" RELATED [ChEBI:]
synonym: "4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H33N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H34N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZDMJUSJBQBQL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52868
name: lucifer yellow anion
def: "An anionic fluorescent dye derived from 4-amino-1,8-naphthalimide." []
synonym: "lucifer yellow(2-)" RELATED [ChEBI:]
synonym: "6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H8N4O9S2" RELATED FORMULA [ChEBI:]
synonym: "NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWLXPDSCKRCNGX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:52872
name: merocyanine 540 anion
def: "An anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end." []
synonym: "3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "merocyanine 540(1-)" RELATED [ChEBI:]
synonym: "C26H32N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKDUSRXOWAXOCO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38814

[Term]
id: CHEBI:52873
name: NIR-1(2-)
def: "An anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." []
synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR-1 anion" RELATED [ChEBI:]
synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H40N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNIXKWSQYBOVOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:33554

[Term]
id: CHEBI:52874
name: NIR-2(2-)
def: "An anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." []
synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR-2 anion" RELATED [ChEBI:]
synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H38N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXGQVXOCXMCBNP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:33554

[Term]
id: CHEBI:52875
name: NIR-3(2-)
def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end." []
synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NIR-3 anion" RELATED [ChEBI:]
synonym: "C36H42N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWDVADZFOIKVNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37960

[Term]
id: CHEBI:52876
name: NIR-4(2-)
def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end." []
synonym: "NIR-4 anion" RELATED [ChEBI:]
synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H40N2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAONPJMZYMANRD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:33554

[Term]
id: CHEBI:52905
name: SNIR1(1-)
def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end." []
synonym: "SNIR1 anion" RELATED [ChEBI:]
synonym: "3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H35IN3O7S2" RELATED FORMULA [ChEBI:]
synonym: "CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQHQZAMFRVIDKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840
is_a: CHEBI:33554

[Term]
id: CHEBI:52906
name: SNIR2(1-)
def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." []
synonym: "SNIR2 anion" RELATED [ChEBI:]
synonym: "(2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H37IN3O7S2" RELATED FORMULA [ChEBI:]
synonym: "CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKEAUPFBSDWWTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:52840
is_a: CHEBI:37960

[Term]
id: CHEBI:52907
name: SNIR4(2-)
def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." []
synonym: "(2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "SNIR4 dianion" RELATED [ChEBI:]
synonym: "SNIR4 anion" RELATED [ChEBI:]
synonym: "2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H36IN3O10S3" RELATED FORMULA [ChEBI:]
synonym: "CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNQRIBYFMMSWCZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840
is_a: CHEBI:33554

[Term]
id: CHEBI:52921
name: sulforhodamine G anion
def: "An anionic fluorescent dye derived from sulforhodamine." []
synonym: "sulforhodamine G (1-)" RELATED [ChEBI:]
synonym: "4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPNXPMVQMFVPTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37929

[Term]
id: CHEBI:52923
name: texas red DHPE(1-)
def: "An anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond." []
synonym: "5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4lambda(5)-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "texas red DHPE anion" RELATED [ChEBI:]
synonym: "C68H101N3O14PS2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H102N3O14PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JALOZFRSAHEMML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157
is_a: CHEBI:33554
is_a: CHEBI:16038

[Term]
id: CHEBI:52291
name: texas red DHPE
def: "An organic heteroheptacyclic compound that has formula C74H117N4O14PS2." []
synonym: "N,N-diethylethanaminium 5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Texas Red 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine, triethylammonium salt" RELATED [ChEBI:]
synonym: "C74H117N4O14PS2" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLENCXDZIZEKQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157
is_a: CHEBI:46850

[Term]
id: CHEBI:52953
name: Alexa Fluor 488 para-isomer(2-)
def: "The dianion of Alexa Fluor 488 para-isomer." []
synonym: "4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37929

[Term]
id: CHEBI:52954
name: Alexa Fluor 488 meta-isomer(2-)
def: "The dianion of Alexa Fluor 488 meta-isomer." []
synonym: "5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVIJCAVEXNFXIS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:33554

[Term]
id: CHEBI:52955
name: Alexa Fluor 610-X(2-)
def: "A cationic fluorescent dye derived from a heteropentacyclic ring system." []
synonym: "Alexa Fluor 610-X dication" RELATED [ChEBI:]
synonym: "2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 610-X cation" RELATED [ChEBI:]
synonym: "C46H45Cl3N4O14S3" RELATED FORMULA [ChEBI:]
synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGUZJJWHMIUOBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:33554

[Term]
id: CHEBI:52677
name: Alexa Fluor 610-X
def: "A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system." []
synonym: "bis(N,N-diethylethanaminium) 2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 610-X carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C58H77Cl3N6O14S3" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKYXNIZPVRWSAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:46850

[Term]
id: CHEBI:52967
name: magnesium orange G(2-)
def: "A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene." []
synonym: "7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium orange G dication" RELATED [ChEBI:]
synonym: "magnesium orange G cation" RELATED [ChEBI:]
synonym: "C16H10N2O7S2.8H2O" RELATED FORMULA [ChEBI:]
synonym: "C16H26N2O15S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N2O7S2.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);8*1H2/p-2/b18-17+;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKSIMRHXTXQDQT-GYWJLNJGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533
is_a: CHEBI:33554

[Term]
id: CHEBI:53277
name: poly(styrene-4-sulfonate)
def: "A polymer composed of repeating 4-ethylbenzenesulfonate groups." []
synonym: "poly[1-(4-sulfonatophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polystyrene sulfonate" RELATED [SUBMITTER:]
synonym: "PSS" RELATED [SUBMITTER:]
synonym: "polystyrenesulfonate" RELATED [SUBMITTER:]
synonym: "poly(styrene sulfonate)" RELATED [SUBMITTER:]
synonym: "C8H7O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:53278

[Term]
id: CHEBI:53733
name: remazole orange-3R (2-)
def: "The dianionic form of the azo dye remazole orange-3R." []
synonym: "6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H17N3O11S3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=INOIOAWTVPHTCJ-GHVJWSGMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37533
is_a: CHEBI:35850

[Term]
id: CHEBI:53734
name: remazole black-GR (4-)
def: "The tetraanionic form of the azo dye remazole black-GR." []
synonym: "4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H21N5O19S6" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTKRGWXWWWNPKU-FUEWEDNTSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:35850
is_a: CHEBI:48960

[Term]
id: CHEBI:55384
name: camphorsulfonate anion
def: "The conjugate base of camphorsulfonic acid." []
synonym: "2-oxobornane-10-sulphonate" RELATED [ChEBI:]
synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxobornane-10-sulfonate" RELATED [ChEBI:]
synonym: "C10H15O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55379
is_a: CHEBI:33554

[Term]
id: CHEBI:55408
name: (S)-camphorsulfonate
def: "The S enantiomer of camphorsulfonate." []
synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-XVKPBYJWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55384
relationship: is_conjugate_base_of CHEBI:55403

[Term]
id: CHEBI:55407
name: (R)-camphorsulfonate
def: "The R enantiomer of camphorsulfonate." []
synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-camphorsulfonate anion" RELATED [ChEBI:]
synonym: "C10H15O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-GMSGAONNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55384
relationship: is_conjugate_base_of CHEBI:55401

[Term]
id: CHEBI:9729
name: trimethaphan camsylate
def: "The (R)-camphorsulfonate salt of trimethaphan." []
synonym: "Trimethaphan 10-camphorsulfonate" RELATED [ChemIDplus:]
synonym: "cansilato de trimetafano" RELATED INN [ChemIDplus:]
synonym: "d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate" RELATED [ChemIDplus:]
synonym: "Trimetaphan camphorsulfonate" RELATED [ChemIDplus:]
synonym: "trimetaphan camsilate" RELATED INN [KEGG DRUG:]
synonym: "trimethaphan camphorsulphonate" RELATED [ChEBI:]
synonym: "Trimethaphan camphorsulfonate" RELATED [ChemIDplus:]
synonym: "1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate" RELATED [ChemIDplus:]
synonym: "trimetaphani camsilas" RELATED INN [ChemIDplus:]
synonym: "Trimetaphan camsilate" RELATED [ChemIDplus:]
synonym: "Trimetaphan camsylate" RELATED [ChemIDplus:]
synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)-thiolium 2-oxo-10-bornanesulfonate (1:1)" RELATED [ChemIDplus:]
synonym: "1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate" RELATED [ChemIDplus:]
synonym: "camsilate de trimetaphan" RELATED INN [ChemIDplus:]
synonym: "C32H40N2O5S2" RELATED FORMULA [ChEBI:]
synonym: "C22H25N2OS.C10H15O4S" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HALWUDBBYKMYPW-STOWLHSFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55339

[Term]
id: CHEBI:58430
name: (S)-2-hydroxypropyl-CoM(1-)
def: "Conjugate base of (S)-2-hydroxypropyl-CoM." []
synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18288
is_a: CHEBI:33554

[Term]
id: CHEBI:58458
name: (R)-2-hydroxypropyl-CoM(1-)
def: "Conjugate base of (R)-2-hydroxypropyl-CoM." []
synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18354
is_a: CHEBI:33554

[Term]
id: CHEBI:59248
name: sulcofuronate
def: "Conjugate base of sulcofuron." []
synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulcofuron anion" RELATED [ChEBI:]
synonym: "C19H11Cl4N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKUMTCOTMQPYTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:59246

[Term]
id: CHEBI:59661
name: colistimethate(5-)
def: "A mixture where R = H or Me. The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate." []
synonym: "colistimethate penta-anion" RELATED [ChEBI:]
synonym: "colistin methanesulfonate(5-)" RELATED [ChEBI:]
synonym: "C57H102N16O28S5R" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:59662

[Term]
id: CHEBI:59666
name: colistimethate A(5-)
def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A." []
synonym: "polymyxin E1 methanesulfonate(5-)" RELATED [ChEBI:]
synonym: "colistin A methanesulfonate(5-)" RELATED [ChEBI:]
synonym: "colistimethate A penta-anion" RELATED [ChEBI:]
synonym: "polymyxin E1 methanesulfonate penta-anion" RELATED [ChEBI:]
synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H105N16O28S5" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSSIRFLGSWHWDE-NHYGBIDUSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:59669

[Term]
id: CHEBI:59667
name: colistimethate B(5-)
def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B." []
synonym: "polymyxin E2 methanesulfonate penta-anion" RELATED [ChEBI:]
synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "colistin B methanesulfonate(5-)" RELATED [ChEBI:]
synonym: "polymyxin E2 methanesulfonate(5-)" RELATED [ChEBI:]
synonym: "colistimethate B penta-anion" RELATED [ChEBI:]
synonym: "C57H103N16O28S5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFSJNVZGJOIDRT-BJISPZADSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:59671

[Term]
id: CHEBI:57552
name: 2-oxopropyl-CoM(1-)
def: "Conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function." []
synonym: "2-oxopropyl-coenzyme M(1-)" RELATED [ChEBI:]
synonym: "2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonate" RELATED [ChEBI:]
synonym: "2-oxopropyl-CoM anion" RELATED [ChEBI:]
synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O4S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15881
is_a: CHEBI:33554

[Term]
id: CHEBI:58246
name: sulfonatoacetaldehyde
def: "An organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3." []
synonym: "sulfoacetaldehyde" RELATED [UniProt:]
synonym: "sulfonatoacetaldehyde anion" RELATED [ChEBI:]
synonym: "2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfonatoacetaldehyde(1-)" RELATED [ChEBI:]
synonym: "2-oxoethane-1-sulfonate" RELATED [ChEBI:]
synonym: "C2H3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTJIXCMSHWPJJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17717
is_a: CHEBI:33554

[Term]
id: CHEBI:58286
name: methyl-CoM(1-)
def: "An organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3." []
synonym: "methyl-coenzyme M(1-)" RELATED [ChEBI:]
synonym: "2-(methylsulfanyl)ethane-1-sulfonate" RELATED [ChEBI:]
synonym: "methyl-coenzyme M anion" RELATED [ChEBI:]
synonym: "2-(methylsulfanyl)ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl-CoM anion" RELATED [ChEBI:]
synonym: "C3H7O3S2" RELATED FORMULA [ChEBI:]
synonym: "CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGMRHOCVEPGURB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:17827

[Term]
id: CHEBI:58319
name: coenzyme M(1-)
def: "An organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3." []
synonym: "2-mercaptoethylsulfonate" RELATED [ChEBI:]
synonym: "2-sulfanylethane-1-sulfonate" RELATED [ChEBI:]
synonym: "coenzyme M anion" RELATED [ChEBI:]
synonym: "2-sulfanylethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-mercaptoethanesulfonate" RELATED [ChEBI:]
synonym: "C2H5O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17905
is_a: CHEBI:33554

[Term]
id: CHEBI:60997
name: (2R)-3-sulfopropanediol(1-)
def: "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol." []
synonym: "(2R)-3-sulfopropanediol anion" RELATED [ChEBI:]
synonym: "(2R)-2,3-dihydroxypropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3-sulfopropanediol" RELATED [UniProt:]
synonym: "(R)-2,3-dihydroxypropane-1-sulfonate" RELATED [ChEBI:]
synonym: "C3H7O5S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPFUJZAAZJXMIP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:60996

[Term]
id: CHEBI:62086
name: metamizole(1-)
def: "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole." []
synonym: "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonate" RELATED [ChEBI:]
synonym: "(antipyrinylmethylamino)methanesulfonate" RELATED [ChEBI:]
synonym: "metamizole anion" RELATED [ChEBI:]
synonym: "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonate" RELATED [ChEBI:]
synonym: "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVWZTYCIRDMTEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:62088

[Term]
id: CHEBI:63246
name: DY-732(2-)
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZQYBBBRPWHZMI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63290
name: Alexa Fluor 405(3-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonic acid." []
synonym: "8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 405 trianion" RELATED [ChEBI:]
synonym: "C28H21N2O15S3" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H24N2O15S3/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOPZCNQQJHFSFH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:51746
name: Alexa Fluor 405
def: "A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate." []
synonym: "tris(N,N-diethylethanaminium) 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 405 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C28H21N2O15S3.3C6H16N" RELATED FORMULA [ChEBI:]
synonym: "C46H69N5O15S3" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLDSMZIBHYTPPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:39106
is_a: CHEBI:46850

[Term]
id: CHEBI:63291
name: DY-632(2-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium" []
synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DY-632 dianion" RELATED [ChEBI:]
synonym: "C37H46N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFTAMZRKLIXDLY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63292
name: DY-634(3-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{3-[1-(3-carboxypropyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}chromenium." []
synonym: "DY-634 trianion" RELATED [ChEBI:]
synonym: "2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H47N2O15S4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H50N2O15S4/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWEGYZCPOQVQDD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63293
name: DY-652(2-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" []
synonym: "DY-652 dianion" RELATED [ChEBI:]
synonym: "2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H50N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H52N2O12S3/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHZRLIGGRMVDJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63294
name: DY-677(2-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-2-phenyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" []
synonym: "DY-677 dianion" RELATED [ChEBI:]
synonym: "3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H46N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N2O12S3/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGIUVMVUVJAPPL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63295
name: DY-678(3-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-8,8-dimethyl-2-phenyl-6-(sulfomethyl)-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium" []
synonym: "DY-678 trianion" RELATED [ChEBI:]
synonym: "C43H45N2O15S4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N2O15S4/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJKGRMHJXRTGHI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63296
name: DY-682(2-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-tert-butyl-2-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium." []
synonym: "DY-682 dianion" RELATED [ChEBI:]
synonym: "2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H46N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKCHRPCNVKMJE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63297
name: DY-734(3-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}chromenium." []
synonym: "2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DY-734 trianion" RELATED [ChEBI:]
synonym: "C40H49N2O15S4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H52N2O15S4/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTFMFIQJOSXJH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:63298
name: lucifer yellow carbohydrazide dye(2-)
def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonic acid." []
synonym: "lucifer yellow carbohydrazide dye dianion" RELATED [ChEBI:]
synonym: "6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H9N5O9S2" RELATED FORMULA [ChEBI:]
synonym: "NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11N5O9S2/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPVVOAYSGVQSZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:55453
name: genistein 4',7-disulfate(2-)
def: "The conjugate base of genistein 4',7-disulfate." []
synonym: "4-[5-hydroxy-4-oxo-7-(sulfonatooxy)-4H-chromen-3-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H8O11S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIWNCXQGSYSVIR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33543
relationship: is_conjugate_base_of CHEBI:55454

[Term]
id: CHEBI:29257
name: thiosulfite(2-)
def: "A sulfur oxide that has formula O2S2." []
synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosulfite" RELATED [IUPAC:]
synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2S](2-)" RELATED [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([S-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:35944
is_a: CHEBI:48154

[Term]
id: CHEBI:29392
name: disulfanediolate(2-)
def: "A sulfur oxide that has formula O2S2." []
synonym: "[OSSO](2-)" RELATED [ChEBI:]
synonym: "disulfane-1,2-bis(olate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSSO(2-)" RELATED [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]SS[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_base_of CHEBI:35922
is_a: CHEBI:33482
is_a: CHEBI:48154

[Term]
id: CHEBI:35922
name: disulfanediolate(1-)
def: "An organic disulfide that has formula HO2S2." []
synonym: "[HOS2O](-)" RELATED [ChEBI:]
synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSSO(-)" RELATED [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "OSS[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_base_of CHEBI:35921
relationship: is_conjugate_acid_of CHEBI:29392
is_a: CHEBI:33482

[Term]
id: CHEBI:35944
name: thiosulfite(1-)
synonym: "hydrogen thiosulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_acid_of CHEBI:29257
relationship: is_conjugate_base_of CHEBI:35926

[Term]
id: CHEBI:35943
name: dioxidosulfanidosulfate(1-)
def: "A thiosulfite(1-) that has formula HO2S2." []
synonym: "[SO2(SH)](-)" RELATED [IUPAC:]
synonym: "dioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35944

[Term]
id: CHEBI:35945
name: hydroxidooxidosulfidosulfate(1-)
def: "A thiosulfite(1-) that has formula HO2S2." []
synonym: "hydroxidooxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO(OH)S](-)" RELATED [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "OS([S-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35944

[Term]
id: CHEBI:29251
name: disulfite
def: "A sulfur oxide that has formula O5S2." []
synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O(O)2SS(O)O](2-)" RELATED [IUPAC:]
synonym: "metabisulfite" RELATED [ChemIDplus:]
synonym: "[S2O5](2-)" RELATED [IUPAC:]
synonym: "O5S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBZKQQHYRPRKNJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
is_a: CHEBI:48154

[Term]
id: CHEBI:29267
name: peroxydisulfate
def: "A sulfur oxide that has formula O8S2." []
synonym: "[S2O8](2-)" RELATED [IUPAC:]
synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3SOOSO3](2-)" RELATED [IUPAC:]
synonym: "peroxydisulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O8S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)OOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRKICGRDRMAZLK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29268
is_a: CHEBI:48154

[Term]
id: CHEBI:37859
name: sulfenate
def: "A sulfur oxoanion that has formula HOS." []
synonym: "sulfenate" EXACT [IUPAC:]
synonym: "HSO(-)" RELATED [IUPAC:]
synonym: "sulfanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SHO](-)" RELATED [IUPAC:]
synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOS" RELATED FORMULA [ChEBI:]
synonym: "[H]S[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2OS/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:37858

[Term]
id: CHEBI:58619
name: S-alkyl thiosulfate anion
def: "Conjugate base of an S-alkyl thiosulfate compound." []
synonym: "S-alkyl thiosulfate anions" RELATED [ChEBI:]
synonym: "S-alkyl thiosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)S[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29289
is_a: CHEBI:33482
is_a: CHEBI:25696

[Term]
id: CHEBI:61331
name: Reactive Blue 5(3-)
def: "The sulfur oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3." []
synonym: "Reactive Blue 5" RELATED [UniProt:]
synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H17ClN7O11S3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSDSIQGBHACTLY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:61311

[Term]
id: CHEBI:61660
name: organic sulfamate oxoanion
def: "An anion resulting from the removal of a proton from an organic sulfamic acid group." []
synonym: "organic sulfamic acid anions" RELATED [ChEBI:]
synonym: "an organic sulfamic acid anion" RELATED [ChEBI:]
synonym: "NO3SR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:33482

[Term]
id: CHEBI:57868
name: N-sulfo-D-glucosamine(1-)
def: "An organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine." []
synonym: "2-deoxy-2-(sulfonatoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-sulfo-D-glucosamine anion" RELATED [ChEBI:]
synonym: "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate" RELATED [ChEBI:]
synonym: "C6H12NO8S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRDZVHCOEWJPOB-IVMDWMLBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16702
is_a: CHEBI:61660

[Term]
id: CHEBI:3024
name: benzenamine sulfate(1-)
def: "An organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate." []
synonym: "phenylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenamine sulfate anion" RELATED [ChEBI:]
synonym: "Benzenamine sulfate" RELATED [KEGG COMPOUND:]
synonym: "aniline sulfate anion" RELATED [ChEBI:]
synonym: "N-phenylsulfamate" RELATED [ChEBI:]
synonym: "aniline sulfate" RELATED [ChEBI:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEHLMOQXOSLGHN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61660
relationship: is_conjugate_base_of CHEBI:61691

[Term]
id: CHEBI:33488
name: selenium oxoanion
synonym: "selenium oxoanions" RELATED [ChEBI:]
synonym: "oxoanions of selenium" RELATED [ChEBI:]
synonym: "selenium oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33485
is_a: CHEBI:26628

[Term]
id: CHEBI:15075
name: selenate
def: "A selenium oxoanion that has formula O4Se." []
synonym: "Selenate" EXACT [ChemIDplus:]
synonym: "SELENATE ION" RELATED [PDBeChem:]
synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO4](2-)" RELATED [IUPAC:]
synonym: "selenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Se" RELATED FORMULA [ChEBI:]
synonym: "[O-][Se]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33488
relationship: is_conjugate_base_of CHEBI:33490

[Term]
id: CHEBI:33490
name: hydrogenselenate
def: "A selenium oxoanion that has formula HO4Se." []
synonym: "HSeO4(-)" RELATED [IUPAC:]
synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO3(OH)](-)" RELATED [IUPAC:]
synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33488
relationship: is_conjugate_acid_of CHEBI:15075
relationship: is_conjugate_base_of CHEBI:18170

[Term]
id: CHEBI:18212
name: selenite(2-)
alt_id: CHEBI:15077
alt_id: CHEBI:9090
def: "A selenium oxoanion that has formula O3Se." []
synonym: "selenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO3](2-)" RELATED [IUPAC:]
synonym: "Selenit" RELATED [ChEBI:]
synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenite" RELATED [KEGG COMPOUND:]
synonym: "O3Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33488
relationship: is_conjugate_base_of CHEBI:29924

[Term]
id: CHEBI:29924
name: hydrogenselenite
def: "A selenium oxoanion that has formula HO3Se." []
synonym: "hydrogenselenite(1-)" RELATED [IUPAC:]
synonym: "hydrogen selenite" RELATED [ChemIDplus:]
synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO2(OH)](-)" RELATED [IUPAC:]
synonym: "HSeO3(-)" RELATED [IUPAC:]
synonym: "HO3Se" RELATED FORMULA [ChEBI:]
synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33488
relationship: is_conjugate_base_of CHEBI:26642
relationship: is_conjugate_acid_of CHEBI:18212

[Term]
id: CHEBI:33520
name: tellurium oxoanion
synonym: "oxoanions of tellurium" RELATED [ChEBI:]
synonym: "tellurium oxoanions" RELATED [ChEBI:]
synonym: "tellurium oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33485
is_a: CHEBI:33305
is_a: CHEBI:24834

[Term]
id: CHEBI:30464
name: tellurate
def: "A tellurium oxoanion that has formula O4Te." []
synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO4](2-)" RELATED [IUPAC:]
synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeO4(2-)" RELATED [IUPAC:]
synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Te" RELATED FORMULA [ChEBI:]
synonym: "[O-][Te]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33520
relationship: is_conjugate_base_of CHEBI:36287

[Term]
id: CHEBI:30477
name: tellurite
def: "A tellurium oxoanion that has formula O3Te." []
synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus:]
synonym: "TeO3(2-)" RELATED [IUPAC:]
synonym: "[TeO3](2-)" RELATED [ChEBI:]
synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3Te" RELATED FORMULA [ChEBI:]
synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33520
relationship: is_conjugate_base_of CHEBI:33522

[Term]
id: CHEBI:33522
name: hydrogentellurite
def: "A tellurium oxoanion that has formula HO3Te." []
synonym: "hydroxidodioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO2(OH)](-)" RELATED [IUPAC:]
synonym: "HTeO3(-)" RELATED [IUPAC:]
synonym: "HO3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33520
relationship: is_conjugate_base_of CHEBI:30465
relationship: is_conjugate_acid_of CHEBI:30477

[Term]
id: CHEBI:36287
name: hydrogentellurate
def: "A tellurium oxoanion that has formula HO4Te." []
synonym: "hydrogentellurate" EXACT [IUPAC:]
synonym: "HTeO4(-)" RELATED [IUPAC:]
synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO3(OH)](-)" RELATED [IUPAC:]
synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33520
relationship: is_conjugate_acid_of CHEBI:30464
relationship: is_conjugate_base_of CHEBI:30463

[Term]
id: CHEBI:36289
name: orthotellurate ion
synonym: "orthotellurate anions" RELATED [ChEBI:]
synonym: "orthotellurate ions" RELATED [ChEBI:]
is_a: CHEBI:33520

[Term]
id: CHEBI:30462
name: orthotellurate(6-)
def: "An orthotellurate ion that has formula O6Te." []
synonym: "orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaoxotellurate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeO6(6-)" RELATED [IUPAC:]
synonym: "[TeO6](6-)" RELATED [IUPAC:]
synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O6Te" RELATED FORMULA [ChEBI:]
synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_base_of CHEBI:36288

[Term]
id: CHEBI:36288
name: orthotellurate(5-)
def: "An orthotellurate ion that has formula HO6Te." []
synonym: "HTeO6(5-)" RELATED [IUPAC:]
synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO5(OH)](5-)" RELATED [IUPAC:]
synonym: "HO6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_acid_of CHEBI:30462
relationship: is_conjugate_base_of CHEBI:36290

[Term]
id: CHEBI:36290
name: orthotellurate(4-)
def: "An orthotellurate ion that has formula H2O6Te." []
synonym: "dihydroxidotetraoxidotellurate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2TeO6(4-)" RELATED [IUPAC:]
synonym: "[TeO4(OH)2](4-)" RELATED [IUPAC:]
synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_acid_of CHEBI:36288
relationship: is_conjugate_base_of CHEBI:36291

[Term]
id: CHEBI:36291
name: orthotellurate(3-)
def: "An orthotellurate ion that has formula H3O6Te." []
synonym: "trihydroxidotrioxidotellurate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO3(OH)3](3-)" RELATED [IUPAC:]
synonym: "H3TeO6(3-)" RELATED [IUPAC:]
synonym: "trihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_acid_of CHEBI:36290
relationship: is_conjugate_base_of CHEBI:36292

[Term]
id: CHEBI:36292
name: orthotellurate(2-)
def: "An orthotellurate ion that has formula H4O6Te." []
synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4TeO6(2-)" RELATED [IUPAC:]
synonym: "[TeO2(OH)4](2-)" RELATED [IUPAC:]
synonym: "tetrahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_acid_of CHEBI:36291
relationship: is_conjugate_base_of CHEBI:36293

[Term]
id: CHEBI:36293
name: orthotellurate(1-)
def: "An orthotellurate ion that has formula H5O6Te." []
synonym: "[TeO(OH)5](-)" RELATED [IUPAC:]
synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5TeO6(-)" RELATED [IUPAC:]
synonym: "H5O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36289
relationship: is_conjugate_acid_of CHEBI:36292
relationship: is_conjugate_base_of CHEBI:30461

[Term]
id: CHEBI:33619
name: boron oxoanion
synonym: "boron oxoanions" RELATED [ChEBI:]
synonym: "boron oxoanion" EXACT [ChEBI:]
is_a: CHEBI:22916
is_a: CHEBI:35406

[Term]
id: CHEBI:30175
name: perborate(2-)
def: "A boron oxoanion that has formula H4B2O8." []
synonym: "perborate" RELATED [IUPAC:]
synonym: "[B2(O2)2(OH)4](2-)" RELATED [IUPAC:]
synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" RELATED [ChEBI:]
synonym: "H4B2O8" RELATED FORMULA [ChEBI:]
synonym: "O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:22909
name: borate ion
synonym: "borate ions" RELATED [ChEBI:]
synonym: "borate ion" EXACT [ChEBI:]
synonym: "borate anions" RELATED [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:22908
name: borate
def: "A borate ion that has formula BO3." []
synonym: "trioxoborate(III) anion" RELATED [ChEBI:]
synonym: "BO3(3-)" RELATED [IUPAC:]
synonym: "[BO3](3-)" RELATED [IUPAC:]
synonym: "borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoborate(3-) ion" RELATED [ChEBI:]
synonym: "borate ion" RELATED [ChEBI:]
synonym: "(BO3)3-" RELATED [ChEBI:]
synonym: "BO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]B([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTBUEUYNUDRHOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22909
relationship: is_conjugate_base_of CHEBI:29255

[Term]
id: CHEBI:29255
name: hydrogenborate
def: "A borate ion that has formula BHO3." []
synonym: "hydrogen(trioxidoborate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HBO3(2-)" RELATED [IUPAC:]
synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BO2(OH)](2-)" RELATED [IUPAC:]
synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSGFLRDNVXLHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:22908
relationship: is_conjugate_base_of CHEBI:29254
is_a: CHEBI:22909

[Term]
id: CHEBI:29254
name: dihydrogenborate
def: "A borate ion that has formula BH2O3." []
synonym: "dihydrogenborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2BO3(-)" RELATED [IUPAC:]
synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BO(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([O-])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URSLCTBXQMKCFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29255
relationship: is_conjugate_base_of CHEBI:33118
is_a: CHEBI:22909

[Term]
id: CHEBI:41132
name: tetrahydroxoborate(1-)
alt_id: CHEBI:41127
alt_id: CHEBI:30171
def: "A borate ion that has formula BH4O4." []
synonym: "BORATE ION" RELATED [PDBeChem:]
synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(OH)4](-)" RELATED [ChEBI:]
synonym: "B(OH)4(-)" RELATED [ChEBI:]
synonym: "tetrahydroxoborate" RELATED [ChEBI:]
synonym: "BH4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCFLOKKYWBPKFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22909

[Term]
id: CHEBI:30173
name: metaborate
def: "A boron oxoanion that has formula B3O7." []
synonym: "metaborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(BO2(-))n" RELATED [IUPAC:]
synonym: "boron oxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "-(-B(O(-))O-)-n(n-)" RELATED [IUPAC:]
synonym: "B3O7" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/B3O7/c4-1(5)9-3(8)10-2(6)7/q-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGKQNTOXCAGWRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:38889
name: tetraborate(2-)
def: "A boron oxoanion that has formula B4H4O9." []
synonym: "[B4O5(OH)4](2-)" RELATED [ChEBI:]
synonym: "1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "B4H4O9" RELATED FORMULA [ChEBI:]
synonym: "[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNWLUPCUVMABOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:30177
name: hydroperoxo(trihydroxo)borate(1-)
def: "A boron oxoanion that has formula BH4O5." []
synonym: "(dioxidanido)trihydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(OH)3(OOH)](-)" RELATED [ChEBI:]
synonym: "hydroperoxy(trihydroxy)boranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH4O5" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCLALKWXQGIYAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:32617
name: (+)-aplasmomycin
def: "A boron oxoanion that has formula C40H60BNaO14." []
synonym: "sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aplasmomycin" RELATED [ChemIDplus:]
synonym: "C40H60BNaO14" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\\C=C\\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEIYDRPAWIMINR-ZDKANEFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105
is_a: CHEBI:33619

[Term]
id: CHEBI:35405
name: transition element oxoanion
synonym: "transition metal oxoanions" RELATED [ChEBI:]
synonym: "transition metal oxoanion" RELATED [ChEBI:]
synonym: "transition element oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:33861
is_a: CHEBI:24834

[Term]
id: CHEBI:35402
name: chromium oxoanion
synonym: "oxoanions of chromium" RELATED [ChEBI:]
synonym: "chromium oxoanion" EXACT [ChEBI:]
synonym: "chromium oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35403
is_a: CHEBI:35405

[Term]
id: CHEBI:35404
name: chromate(2-)
alt_id: CHEBI:29393
alt_id: CHEBI:23231
def: "A chromium oxoanion that has formula CrO4." []
synonym: "[CrO4](2-)" RELATED [MolBase:]
synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO4(2-)" RELATED [IUPAC:]
synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxochromate(2-)" RELATED [IUPAC:]
synonym: "chromate(VI)" RELATED [ChemIDplus:]
synonym: "tetraoxochromate(VI)" RELATED [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4O/q;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCDOYSPFYFSLEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33144
is_a: CHEBI:35402

[Term]
id: CHEBI:33144
name: hydrogenchromate
def: "A chromium oxoanion that has formula CrHO4." []
synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen chromate" RELATED [IUPAC:]
synonym: "[CrO3(OH)](-)" RELATED [ChEBI:]
synonym: "HCrO4(-)" RELATED [IUPAC:]
synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNQOSLDJBAESSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35404
relationship: is_conjugate_base_of CHEBI:33143
is_a: CHEBI:35402

[Term]
id: CHEBI:33141
name: dichromate(2-)
def: "A chromium oxoanion that has formula Cr2O7." []
synonym: "mu-oxo-hexaoxodichromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichromat" RELATED [ChEBI:]
synonym: "dichromate ion(2-)" RELATED [ChemIDplus:]
synonym: "Cr2O7(2-)" RELATED [IUPAC:]
synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichromate" RELATED [ChemIDplus:]
synonym: "dichromate" RELATED [ChemIDplus:]
synonym: "[Cr2O7](2-)" RELATED [ChEBI:]
synonym: "Cr2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOCTUWSJJQCPFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402
relationship: is_conjugate_base_of CHEBI:33142

[Term]
id: CHEBI:33142
name: hydrogen dichromate
def: "A chromium oxoanion that has formula Cr2HO7." []
synonym: "HCr2O7(-)" RELATED [IUPAC:]
synonym: "[(HO)Cr(O)2OCr(O)3](-)" RELATED [ChEBI:]
synonym: "hydrogen dichromate" EXACT [IUPAC:]
synonym: "hydrogen(heptaoxidodichromate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr2HO7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKFPJYCOKVCPLO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402
relationship: is_conjugate_acid_of CHEBI:33141
relationship: is_conjugate_base_of CHEBI:23234

[Term]
id: CHEBI:30724
name: dioxidodiperoxidochromate(2-)
def: "A chromium oxoanion that has formula CrO6." []
synonym: "[CrO2(O2)2](2-)" RELATED [ChEBI:]
synonym: "dioxidodiperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxidodiperoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO2(O2)2(2-)" RELATED [IUPAC:]
synonym: "CrO6" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]123([O-])OO1.O2O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBAUUEYIXVBDCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402
is_a: CHEBI:48235

[Term]
id: CHEBI:30073
name: tetraoxidochromate(4-)
def: "A chromium oxoanion that has formula CrO4." []
synonym: "CrO4(4-)" RELATED [IUPAC:]
synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrO4](4-)" RELATED [MolBase:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4O/q;4*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYVFBYBBZYEYBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402

[Term]
id: CHEBI:30072
name: tetraoxidochromate(3-)
def: "A chromium oxoanion that has formula CrO4." []
synonym: "tetraoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrO4](3-)" RELATED [MolBase:]
synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO4(3-)" RELATED [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4O/q;;3*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WELXZVMWQRCCSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402

[Term]
id: CHEBI:30723
name: tetraperoxidochromate(3-)
def: "A chromium oxoanion that has formula CrO8." []
synonym: "tetraperoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraperoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(O2)4(3-)" RELATED [IUPAC:]
synonym: "[Cr(O2)4](3-)" RELATED [MolBase:]
synonym: "CrO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr-3]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4O2/c;4*1-2/q+5;4*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKLYJJNCXDGZPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35402
is_a: CHEBI:48235

[Term]
id: CHEBI:35118
name: manganese oxoanion
synonym: "manganese oxoanions" RELATED [ChEBI:]
synonym: "manganese oxoanion" EXACT [ChEBI:]
is_a: CHEBI:35117
is_a: CHEBI:35405

[Term]
id: CHEBI:25939
name: permanganate
def: "A manganese oxoanion that has formula MnO4." []
synonym: "[MnO4](-)" RELATED [MolBase:]
synonym: "MnO4(-)" RELATED [IUPAC:]
synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Permanganat" RELATED [ChEBI:]
synonym: "permanganate ion" RELATED [ChEBI:]
synonym: "tetraoxomanganate(1-)" RELATED [IUPAC:]
synonym: "Manganat(VII)" RELATED [ChEBI:]
synonym: "tetraoxomanganate(VII)" RELATED [IUPAC:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.4O/q;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPDODHDPVPPRDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_base_of CHEBI:35124

[Term]
id: CHEBI:25152
name: manganate
def: "A manganese oxoanion that has formula MnO4." []
synonym: "manganate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MnO4(2-)" RELATED [IUPAC:]
synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganate ion" RELATED [ChEBI:]
synonym: "[MnO4](2-)" RELATED [MolBase:]
synonym: "manganate" EXACT [IUPAC:]
synonym: "Manganat(VI)" RELATED [ChEBI:]
synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.4O/q;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBSANEJBGMCTBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_base_of CHEBI:35123

[Term]
id: CHEBI:29244
name: hypomanganate
def: "A manganese oxoanion that has formula MnO4." []
synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Manganat(V)" RELATED [ChEBI:]
synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hypomanganat" RELATED [ChEBI:]
synonym: "MnO4(3-)" RELATED [IUPAC:]
synonym: "[MnO4](3-)" RELATED [MolBase:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.4O/q;;3*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFYHRLFROMBLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_base_of CHEBI:35127

[Term]
id: CHEBI:35123
name: hydrogen manganate
synonym: "[H]O[Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQNFPAGRZQMGFB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_acid_of CHEBI:25152
relationship: is_conjugate_base_of CHEBI:35119

[Term]
id: CHEBI:35126
name: dihydroxidodioxidomanganate(1-)
def: "A manganese oxoanion that has formula H2MnO4." []
synonym: "[MnO2(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MnO4(-)" RELATED [IUPAC:]
synonym: "H2MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn]([O-])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTINEGZUBCMJDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_base_of CHEBI:35125
relationship: is_conjugate_acid_of CHEBI:35127

[Term]
id: CHEBI:35127
name: hydroxidotrioxidomanganate(2-)
def: "A manganese oxoanion that has formula HMnO4." []
synonym: "hydrogen(tetraoxidomanganate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidotrioxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO3(OH)](2-)" RELATED [IUPAC:]
synonym: "HMnO3(2-)" RELATED [IUPAC:]
synonym: "HMnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJZDFHKXMSLDAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35118
relationship: is_conjugate_base_of CHEBI:35126
relationship: is_conjugate_acid_of CHEBI:29244

[Term]
id: CHEBI:30528
name: vanadium oxoanion
alt_id: CHEBI:27272
alt_id: CHEBI:9929
alt_id: CHEBI:35167
synonym: "vanadium oxoanions" RELATED [ChEBI:]
synonym: "Vanadate" RELATED [KEGG COMPOUND:]
synonym: "vanadium oxoanion" EXACT [ChEBI:]
is_a: CHEBI:35166
is_a: CHEBI:35405

[Term]
id: CHEBI:37850
name: decavanadate(6-)
def: "A metal-oxygen cluster that has formula O28V10." []
synonym: "octacosaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octacosaoxidodecavanadate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "decavanadate(V)" RELATED [ChEBI:]
synonym: "DECAVANADATE" RELATED [PDBeChem:]
synonym: "[V10O28](6-)" RELATED [ChEBI:]
synonym: "octacosaoxodecavanadate(V)" RELATED [IUPAC:]
synonym: "tetradeca-mu-oxido-tetra-mu(3)-oxido-di-mu(6)-oxido-octaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O28V10" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSBWBKHFRWKREF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528
is_a: CHEBI:37896

[Term]
id: CHEBI:46272
name: cyclo-tetravanadate(4-)
alt_id: CHEBI:37851
alt_id: CHEBI:46270
def: "A vanadium oxoanion that has formula O12V4." []
synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYCLO-TETRAMETAVANADATE" RELATED [PDBeChem:]
synonym: "O12V4" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACTPEXQBEHJTBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528

[Term]
id: CHEBI:37855
name: trivanadate(5-)
def: "A vanadium oxoanion that has formula O10V3." []
synonym: "decaoxidotrivanadate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(tetraoxidovanadato)dioxidovanadate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "decaoxidotrivanadate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[V3O10](5-)" RELATED [IUPAC:]
synonym: "V3O10(5-)" RELATED [IUPAC:]
synonym: "O10V3" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/10O.3V/q;;;;;5*-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYJCRULIKZOYEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528

[Term]
id: CHEBI:53340
name: polyvanadate
def: "A compound composed of linked vanadate units." []
synonym: "polyvanadates" RELATED [SUBMITTER:]
synonym: "(O4V)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30528

[Term]
id: CHEBI:46409
name: tetravanadate(6-)
alt_id: CHEBI:37854
alt_id: CHEBI:46405
def: "A polyvanadate that has formula O13V4." []
synonym: "tridecaoxidotetravanadate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrapolyvanadate" RELATED [ChEBI:]
synonym: "TETRAMETAVANADATE" RELATED [PDBeChem:]
synonym: "O13V4" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/13O.4V/q;;;;;;;6*-1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXIADNYSXBZKBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53340

[Term]
id: CHEBI:46442
name: vanadate(3-)
alt_id: CHEBI:46439
alt_id: CHEBI:10617
def: "A vanadium oxoanion that has formula O4V." []
synonym: "VANADATE ION" RELATED [PDBeChem:]
synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "orthovanadate" RELATED [ChEBI:]
synonym: "VO4(3-)" RELATED [IUPAC:]
synonym: "vanadate" RELATED [ChemIDplus:]
synonym: "[VO4](3-)" RELATED [MolBase:]
synonym: "tetraoxovanadate(V)" RELATED [ChEBI:]
synonym: "tetraoxovanadate(3-)" RELATED [ChEBI:]
synonym: "ortho-Vanadate" RELATED [KEGG COMPOUND:]
synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4O.V/q;3*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSGOVYNHVSXFFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528
relationship: is_conjugate_base_of CHEBI:35168

[Term]
id: CHEBI:35168
name: hydrogenvanadate
def: "A vanadium oxoanion that has formula HO4V." []
synonym: "HVO4(2-)" RELATED [IUPAC:]
synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[VO3(OH)](2-)" RELATED [IUPAC:]
synonym: "hydrogen vanadate(V)" RELATED [ChEBI:]
synonym: "[V(OH)O3](2-)" RELATED [MolBase:]
synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4V" RELATED FORMULA [ChEBI:]
synonym: "[H]O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFDNVQLJBWZOME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528
relationship: is_conjugate_base_of CHEBI:35169
relationship: is_conjugate_acid_of CHEBI:46442

[Term]
id: CHEBI:35169
name: dihydrogenvanadate
def: "A vanadium oxoanion that has formula H2O4V." []
synonym: "H2VO4(-)" RELATED [IUPAC:]
synonym: "[V(OH)2O2](-)" RELATED [MolBase:]
synonym: "[VO2(OH)2](-)" RELATED [IUPAC:]
synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O4V" RELATED FORMULA [ChEBI:]
synonym: "[H]O[V]([O-])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFEYTWVSRDLPLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30528
relationship: is_conjugate_acid_of CHEBI:35168
relationship: is_conjugate_base_of CHEBI:27273

[Term]
id: CHEBI:36262
name: molybdenum oxoanion
synonym: "molybdenum oxoanion" EXACT [ChEBI:]
synonym: "molybdenum oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35405
is_a: CHEBI:35202

[Term]
id: CHEBI:36264
name: molybdate
alt_id: CHEBI:6967
alt_id: CHEBI:25368
def: "A molybdenum oxoanion that has formula MoO4." []
synonym: "molybdate" EXACT [UniProt:]
synonym: "[MoO4](2-)" RELATED [MolBase:]
synonym: "MOLYBDATE ION" RELATED [PDBeChem:]
synonym: "Molybdate" EXACT [KEGG COMPOUND:]
synonym: "tetraoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.4O/q;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFBJEMVZONFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36262
relationship: is_conjugate_base_of CHEBI:36263

[Term]
id: CHEBI:36263
name: hydrogenmolybdate
def: "A molybdenum oxoanion that has formula HMoO4." []
synonym: "hydroxidodioxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoO3(OH)](-)" RELATED [ChEBI:]
synonym: "hydrogen molybdate" RELATED [IUPAC:]
synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMoO4(-)" RELATED [ChEBI:]
synonym: "HMoO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIBXJCYCRLUCEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36262
relationship: is_conjugate_acid_of CHEBI:36264
relationship: is_conjugate_base_of CHEBI:25371

[Term]
id: CHEBI:36269
name: dimolybdate(2-)
def: "A molybdenum oxoanion that has formula Mo2O7." []
synonym: "mu-oxido-bis(trioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxo-hexaoxodimolybdate(2-)" RELATED [IUPAC:]
synonym: "mu-oxo-hexaoxodimolybdate(VI)" RELATED [IUPAC:]
synonym: "[Mo2O7](2-)" RELATED [ChEBI:]
synonym: "Mo2O7(2-)" RELATED [IUPAC:]
synonym: "Mo2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Mo.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APHWKGWBFHQXIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36262
relationship: is_conjugate_base_of CHEBI:36268

[Term]
id: CHEBI:36268
name: hydrogen dimolybdate
def: "A molybdenum oxoanion that has formula HMo2O7." []
synonym: "HMo2O7(-)" RELATED [IUPAC:]
synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)Mo(O)2OMo(O)3](-)" RELATED [ChEBI:]
synonym: "HMo2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYPPOHOXBAIXMW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36262
relationship: is_conjugate_acid_of CHEBI:36269
relationship: is_conjugate_base_of CHEBI:36266

[Term]
id: CHEBI:36270
name: tungsten oxoanion
synonym: "tungsten oxoanion" EXACT [ChEBI:]
synonym: "tungsten oxoanions" RELATED [ChEBI:]
is_a: CHEBI:35405
is_a: CHEBI:35233

[Term]
id: CHEBI:46502
name: tungstate
alt_id: CHEBI:30518
alt_id: CHEBI:46497
def: "A tungsten oxoanion that has formula O4W." []
synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "wolframate" RELATED [ChEBI:]
synonym: "[WO4](2-)" RELATED [MolBase:]
synonym: "Wolframat" RELATED [ChEBI:]
synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "TUNGSTATE(VI)ION" RELATED [PDBeChem:]
synonym: "O4W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4O.W/q;;2*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBYZMCDFOULPGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36270
relationship: is_conjugate_base_of CHEBI:36271

[Term]
id: CHEBI:36271
name: hydrogentungstate
def: "A tungsten oxoanion that has formula HO4W." []
synonym: "hydroxidodioxidotungstate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HWO4(-)" RELATED [IUPAC:]
synonym: "[WO3(OH)](-)" RELATED [ChEBI:]
synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4W" RELATED FORMULA [ChEBI:]
synonym: "[H]O[W]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGUPUDUDXSOSNF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36270
relationship: is_conjugate_acid_of CHEBI:46502
relationship: is_conjugate_base_of CHEBI:36272

[Term]
id: CHEBI:46637
name: pentaoxotungstate(4-)
def: "A tungsten oxoanion that has formula O5W." []
synonym: "[WO5](4-)" RELATED [IUPAC:]
synonym: "pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaoxowolframate(4-)" RELATED [ChEBI:]
synonym: "O5W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36270

[Term]
id: CHEBI:46449
name: (SPY-5)-pentaoxotungstate(4-)
def: "A pentaoxotungstate(4-) that has formula O5W." []
synonym: "TUNGSTATE(VI) ION" RELATED [PDBeChem:]
synonym: "(SPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O5W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46637

[Term]
id: CHEBI:46639
name: (TBPY-5)-pentaoxotungstate(4-)
def: "A pentaoxotungstate(4-) that has formula O5W." []
synonym: "(TBPY-5)-pentaoxotungstate(4-)" EXACT [IUPAC:]
synonym: "(TBPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O5W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46637

[Term]
id: CHEBI:37242
name: rhenium oxoanion
synonym: "rhenium oxoanions" RELATED [ChEBI:]
synonym: "rhenium oxoanion" EXACT [ChEBI:]
is_a: CHEBI:37241
is_a: CHEBI:35405

[Term]
id: CHEBI:49858
name: tetraoxorhenate(1-)
alt_id: CHEBI:37236
alt_id: CHEBI:49857
def: "A rhenium oxoanion that has formula O4Re." []
synonym: "perrhenate" RELATED [ChemIDplus:]
synonym: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxorhenate(VII)" RELATED [IUPAC:]
synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:]
synonym: "[ReO4](-)" RELATED [MolBase:]
synonym: "ReO4(-)" RELATED [IUPAC:]
synonym: "PERRHENATE" RELATED [PDBeChem:]
synonym: "O4Re" RELATED FORMULA [ChEBI:]
synonym: "[O-][Re](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4O.Re/q;;;-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPWXHJFQOFOBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37242

[Term]
id: CHEBI:37243
name: tetraoxorhenate(2-)
def: "A rhenium oxoanion that has formula O4Re." []
synonym: "tetraoxorhenate(VI)" RELATED [IUPAC:]
synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ReO4](2-)" RELATED [MolBase:]
synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:]
synonym: "ReO4(2-)" RELATED [IUPAC:]
synonym: "rhenate" RELATED [ChEBI:]
synonym: "O4Re" RELATED FORMULA [ChEBI:]
synonym: "[O-][Re]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4O.Re/q;;2*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRLYFPKUYKFYJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37242

[Term]
id: CHEBI:36829
name: polyatomic monoanion
synonym: "polyatomic monoanions" RELATED [ChEBI:]
is_a: CHEBI:36830
is_a: CHEBI:33273

[Term]
id: CHEBI:36828
name: pseudohalide anion
synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudohalides" RELATED [ChEBI:]
synonym: "pseudohalogen ion" RELATED [ChEBI:]
synonym: "pseudohalogen anion" RELATED [ChEBI:]
synonym: "pseudohalide anions" RELATED [ChEBI:]
is_a: CHEBI:36829

[Term]
id: CHEBI:40910
name: azide
alt_id: CHEBI:40904
alt_id: CHEBI:22679
def: "A triatomic nitrogen that has formula N3." []
synonym: "AZIDE ION" RELATED [PDBeChem:]
synonym: "azide" EXACT [ChEBI:]
synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3(-)" RELATED [IUPAC:]
synonym: "N3" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N3/c1-3-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVRMZWNICZWHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22680
relationship: is_conjugate_base_of CHEBI:29449
is_a: CHEBI:35108
is_a: CHEBI:36828

[Term]
id: CHEBI:17514
name: cyanide
alt_id: CHEBI:14038
alt_id: CHEBI:3969
alt_id: CHEBI:41780
def: "A pseudohalide anion that has formula CN." []
synonym: "CN(-)" RELATED [IUPAC:]
synonym: "Cyanide" EXACT [ChEBI:]
synonym: "Zyanid" RELATED [ChEBI:]
synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanide" EXACT [UniProt:]
synonym: "Prussiate" RELATED [KEGG COMPOUND:]
synonym: "Cyanide" EXACT [KEGG COMPOUND:]
synonym: "CN-" RELATED [KEGG COMPOUND:]
synonym: "CYANIDE ION" RELATED [PDBeChem:]
synonym: "CN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CN/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFXPMWWXUTWYJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18407
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:36856

[Term]
id: CHEBI:36572
name: cyanide salt
synonym: "cyanide salts" RELATED [ChEBI:]
synonym: "cyanide salt" EXACT [ChEBI:]
is_a: CHEBI:23424

[Term]
id: CHEBI:33192
name: sodium cyanide
def: "A cyanide salt that has formula CNNa." []
synonym: "Natriumcyanid" RELATED [ChEBI:]
synonym: "Natriumzyanid" RELATED [ChEBI:]
synonym: "NaCN" RELATED [IUPAC:]
synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanide of sodium" RELATED [NIST Chemistry WebBook:]
synonym: "CNNa" RELATED FORMULA [ChEBI:]
synonym: "[Na]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CN.Na/c1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTVFYQXEHKQMKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36572

[Term]
id: CHEBI:33191
name: potassium cyanide
def: "A cyanide salt that has formula CKN." []
synonym: "potassium cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumzyanid" RELATED [ChEBI:]
synonym: "Kaliumcyanid" RELATED [ChEBI:]
synonym: "cyanide of potassium" RELATED [NIST Chemistry WebBook:]
synonym: "KCN" RELATED [IUPAC:]
synonym: "Zyankali" RELATED [ChEBI:]
synonym: "CKN" RELATED FORMULA [ChEBI:]
synonym: "[K]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CN.K/c1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUZRZFQHUCKACF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36572

[Term]
id: CHEBI:29195
name: cyanate
alt_id: CHEBI:14037
alt_id: CHEBI:23419
def: "A pseudohalide anion that has formula CNO." []
synonym: "Cyanat" RELATED [ChEBI:]
synonym: "cyanate ion" RELATED [ChemIDplus:]
synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)O](-)" RELATED [IUPAC:]
synonym: "Zyanat" RELATED [ChEBI:]
synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCN(-)" RELATED [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29202
is_a: CHEBI:35352
relationship: is_conjugate_base_of CHEBI:28024

[Term]
id: CHEBI:36831
name: cyanate salt
synonym: "Cyanatsalze" RELATED [ChEBI:]
synonym: "cyanate salts" RELATED [ChEBI:]
synonym: "cyanate salt" EXACT [ChEBI:]
synonym: "Cyanatsalz" RELATED [ChEBI:]
is_a: CHEBI:23420

[Term]
id: CHEBI:38904
name: potassium cyanate
def: "A cyanate salt that has formula CKNO." []
synonym: "cyanic acid, potassium salt" RELATED [ChemIDplus:]
synonym: "KOCN" RELATED [IUPAC:]
synonym: "Kaliumzyanat" RELATED [ChEBI:]
synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumcyanat" RELATED [ChemIDplus:]
synonym: "CKNO" RELATED FORMULA [ChEBI:]
synonym: "[K]OC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKKCIDNWFBPDBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36831

[Term]
id: CHEBI:38906
name: sodium cyanate
def: "A cyanate salt that has formula CNNaO." []
synonym: "NaOCN" RELATED [IUPAC:]
synonym: "cyanic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "Natriumcyanat" RELATED [ChEBI:]
synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumzyanat" RELATED [ChEBI:]
synonym: "CNNaO" RELATED FORMULA [ChEBI:]
synonym: "[Na]OC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVCDLGYNFYZZOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36831

[Term]
id: CHEBI:18022
name: thiocyanate
alt_id: CHEBI:24926
alt_id: CHEBI:26954
alt_id: CHEBI:45576
alt_id: CHEBI:15234
def: "A pseudohalide anion that has formula CNS." []
synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N#C-S(-)" RELATED [ChEBI:]
synonym: "[S-C#N](-)" RELATED [ChEBI:]
synonym: "thiocyanate" EXACT [IUPAC:]
synonym: "SCN(-)" RELATED [IUPAC:]
synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCS-" RELATED [NIST Chemistry WebBook:]
synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiozyanat" RELATED [ChEBI:]
synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus:]
synonym: "Rhodanid" RELATED [ChEBI:]
synonym: "rhodanide" RELATED [ChEBI:]
synonym: "THIOCYANATE ION" RELATED [PDBeChem:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "[S-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:24928
is_a: CHEBI:26835
relationship: is_conjugate_base_of CHEBI:29200

[Term]
id: CHEBI:29445
name: selenocyanate
def: "A pseudohalide anion that has formula CNSe." []
synonym: "selenocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeCN](-)" RELATED [IUPAC:]
synonym: "SELENOCYANATE ION" RELATED [PDBeChem:]
synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNSe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29778
relationship: is_conjugate_base_of CHEBI:29779

[Term]
id: CHEBI:36837
name: tellurocyanate
def: "A pseudohalide anion that has formula CNTe." []
synonym: "[TeCN](-)" RELATED [IUPAC:]
synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNTe" RELATED FORMULA [ChEBI:]
synonym: "[Te-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNTe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:36833
relationship: is_conjugate_base_of CHEBI:36839

[Term]
id: CHEBI:29811
name: fulminate
def: "A pseudohalide anion that has formula CNO." []
synonym: "fulminate" EXACT [IUPAC:]
synonym: "[N(C)O](-)" RELATED [ChEBI:]
synonym: "ONC(-)" RELATED [IUPAC:]
synonym: "CNO(-)" RELATED [ChEBI:]
synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "O=N#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNO/c1-2-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USXDFAGDIOXNML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29813
relationship: is_conjugate_base_of CHEBI:29814

[Term]
id: CHEBI:29447
name: thiofulminate
def: "A pseudohalide anion that has formula CNS." []
synonym: "carbidosulfidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SNC](-)" RELATED [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "S=N#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNS/c1-2-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNWCKEGWRGOUEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29427
relationship: is_conjugate_base_of CHEBI:29428

[Term]
id: CHEBI:29446
name: carbidoselenidonitrate(1-)
def: "A pseudohalide anion that has formula CNSe." []
synonym: "carbidoselenidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeNC](-)" RELATED [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-][N+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNSe/c1-2-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDRNRNMABLNGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29776
relationship: is_conjugate_base_of CHEBI:29777

[Term]
id: CHEBI:61319
name: imide anion
def: "A polyatomic anion with a single negative charge at a nitrogen atom." []
synonym: "imide anions" RELATED [ChEBI:]
is_a: CHEBI:36829

[Term]
id: CHEBI:61320
name: bistriflylimide anion
def: "An imide anion in which the substituents on the negatively charged nitrogen are triflyl groups." []
synonym: "bis[(trifluoromethyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tf2N(-)" RELATED [ChEBI:]
synonym: "C2F6NO4S2" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHHWJSXMTZIPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61319

[Term]
id: CHEBI:51518
name: halometallate anion
def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." []
synonym: "halometallate anions" RELATED [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33273

[Term]
id: CHEBI:51519
name: perhalometallate anion
def: "A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands." []
synonym: "perhalometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:51521
name: perchlorometallate anion
def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are chlorido ligands." []
synonym: "perchlorometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51520
is_a: CHEBI:51519

[Term]
id: CHEBI:30636
name: hexachloromolybdate(3-)
def: "A perchlorometallate anion that has formula Cl6Mo." []
synonym: "[MoCl6](3-)" RELATED [MolBase:]
synonym: "hexachloridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Mo" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVNZPODWIOXHMJ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51521

[Term]
id: CHEBI:30119
name: hexachloroplatinate(2-)
def: "A platinum coordination entity that has formula Cl6Pt." []
synonym: "[PtCl6](2-)" RELATED [IUPAC:]
synonym: "hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloroplatinate(2-)" EXACT [IUPAC:]
synonym: "Cl6Pt" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBFHNZZOZWQQPA-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862
is_a: CHEBI:51521

[Term]
id: CHEBI:59604
name: ammonium hexachloroplatinate
def: "A salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions." []
synonym: "ammonium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:]
synonym: "Diammonium hexachloroplatinate(2-)" RELATED [ChemIDplus:]
synonym: "Platinum ammonium chloride" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium platinum chloride" RELATED [ChemIDplus:]
synonym: "Diammonium platinum hexachloride" RELATED [ChemIDplus:]
synonym: "Ammonium platinic chloride" RELATED [ChemIDplus:]
synonym: "Cl6H8N2Pt" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCCGQTHFYHJATL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:37800
name: hexachlorotungstate(1-)
def: "A tungsten coordination entity that has formula Cl6W." []
synonym: "hexachloridotungstate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WCl6](-)" RELATED [IUPAC:]
synonym: "WCl6(-)" RELATED [IUPAC:]
synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachlorotungstate(V)" RELATED [IUPAC:]
synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:]
synonym: "Cl6W" RELATED FORMULA [ChEBI:]
synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNKXHWMTBDINCU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:51521

[Term]
id: CHEBI:37801
name: hexachlorotungstate(2-)
def: "A tungsten coordination entity that has formula Cl6W." []
synonym: "hexachlorotungstate(2-)" EXACT [IUPAC:]
synonym: "WCl6(2-)" RELATED [IUPAC:]
synonym: "[WCl6](2-)" RELATED [MolBase:]
synonym: "hexachlorotungstate(IV)" RELATED [IUPAC:]
synonym: "hexachloridotungstate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6W" RELATED FORMULA [ChEBI:]
synonym: "Cl[W--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUFDJFCAYMBBNV-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:51521

[Term]
id: CHEBI:30054
name: tetrachlorocobaltate(2-)
def: "A cobalt coordination entity that has formula Cl4Co." []
synonym: "tetrachloridocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CoCl4](2-)" RELATED [IUPAC:]
synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Co" RELATED FORMULA [ChEBI:]
synonym: "Cl[Co--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Co/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLKRAGJSBZVHDI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890
is_a: CHEBI:51521

[Term]
id: CHEBI:30055
name: tetrachlorocuprate(2-)
def: "A copper coordination entity that has formula Cl4Cu." []
synonym: "tetrachlorocuprate(2-)" EXACT [ChEBI:]
synonym: "tetrachloridocuprate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CuCl4](2-)" RELATED [MolBase:]
synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Cu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Cu/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWDWBHOJDWCXAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403
is_a: CHEBI:51521

[Term]
id: CHEBI:30110
name: tetrachloroaluminate(1-)
def: "An aluminium coordination entity that has formula AlCl4." []
synonym: "[AlCl4](-)" RELATED [MolBase:]
synonym: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl4(-)" RELATED [IUPAC:]
synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:]
synonym: "AlCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXILREUWHCQFES-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668
is_a: CHEBI:51521

[Term]
id: CHEBI:30056
name: tetrachloroaurate(1-)
def: "A gold coordination entity that has formula AuCl4." []
synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloroaurate(III)" RELATED [IUPAC:]
synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AuCl4](-)" RELATED [IUPAC:]
synonym: "tetrachloroaurate" RELATED [ChemIDplus:]
synonym: "AuCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDLSFRRYNGEBEJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:51521

[Term]
id: CHEBI:36667
name: tetrachlorocadmiate(2-)
def: "A cadmium coordination entity that has formula CdCl4." []
synonym: "CdCl4(2-)" RELATED [IUPAC:]
synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CdCl4](2-)" RELATED [MolBase:]
synonym: "CdCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.4ClH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLQCOXCFFXPODG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36565
is_a: CHEBI:51521

[Term]
id: CHEBI:30811
name: tetrachloroferrate(1-)
def: "A perchlorometallate anion that has formula Cl4Fe." []
synonym: "tetrachloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeCl4(-)" RELATED [IUPAC:]
synonym: "[FeCl4](-)" RELATED [MolBase:]
synonym: "tetrachloridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCQLFHJKDCJBSQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51521

[Term]
id: CHEBI:30387
name: tetrachloronickelate(2-)
def: "A perchlorometallate anion that has formula Cl4Ni." []
synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiCl4](2-)" RELATED [IUPAC:]
synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:]
synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Ni" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ni--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=KONCEVMIEATMIH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51521

[Term]
id: CHEBI:30118
name: tetrachloroplatinate(2-)
def: "A platinum coordination entity that has formula Cl4Pt." []
synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:]
synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PtCl4](2-)" RELATED [IUPAC:]
synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Pt" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVZRVTAEYVVVPM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862
is_a: CHEBI:51521

[Term]
id: CHEBI:60147
name: ammonium tetrachloroplatinate
def: "A salt comprising separate ammonium cations and square planar [PtCl4](2-) anions." []
synonym: "ammonium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(ammonium) tetrachloroplatinate(2-)" RELATED [ChemIDplus:]
synonym: "ammonium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium chloroplatinate(II)" RELATED [ChemIDplus:]
synonym: "Diammonium tetrachloroplatinate(2-)" RELATED [ChemIDplus:]
synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:]
synonym: "Ammonium tetrachloroplatinate(II)" RELATED [ChemIDplus:]
synonym: "ammonium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium platinous chloride" RELATED [ChemIDplus:]
synonym: "Diammonium tetrachloroplatinate" RELATED [ChemIDplus:]
synonym: "Cl4H8N2Pt" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.2H3N.Pt/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJIMNDWDOXTTBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:30810
name: trichloroferrate(1-)
def: "A perchlorometallate anion that has formula Cl3Fe." []
synonym: "trichloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeCl3(-)" RELATED [IUPAC:]
synonym: "[FeCl3](-)" RELATED [MolBase:]
synonym: "Cl3Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe-](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Fe/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUGDGIIAQZHGL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51521

[Term]
id: CHEBI:30388
name: trichloronickelate(1-)
def: "A perchlorometallate anion that has formula Cl3Ni." []
synonym: "trichloridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiCl3](-)" RELATED [IUPAC:]
synonym: "trichloronickelate(1-)" EXACT [IUPAC:]
synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Ni" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ni-](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIIFPDUMQWZISY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51521

[Term]
id: CHEBI:30474
name: trichlorostannate(1-)
def: "A tin coordination entity that has formula Cl3Sn." []
synonym: "trichloridostannate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridostannate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnCl3(-)" RELATED [IUPAC:]
synonym: "[SnCl3](-)" RELATED [ChEBI:]
synonym: "Cl3Sn" RELATED FORMULA [ChEBI:]
synonym: "Cl[Sn-](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Sn/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCWFRUHIOMLJCH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50535
is_a: CHEBI:51521

[Term]
id: CHEBI:60127
name: hexachloropalladate(2-)
def: "A perchlorometallate anion having six chlorines and palladium(IV) as the metal component." []
synonym: "hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PdCl6](2-)" RELATED [IUPAC:]
synonym: "Cl6Pd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVWOZVFUGLNYKZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51521
is_a: CHEBI:53435

[Term]
id: CHEBI:60124
name: ammonium hexachloropalladate
def: "A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions." []
synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:]
synonym: "Ammonium hexachloropalladate(IV)" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diammonium hexachloropalladate(2-)" RELATED [ChemIDplus:]
synonym: "Diammonium hexachloropalladate" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6H8N2Pd" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.2H3N.Pd/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOLIPEAFAJNGJM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:60130
name: hexachlororhodate(3-)
def: "A perchlorometallate anion having six chlorines and rhodium(III) as the metal component." []
synonym: "[RhCl6](3-)" RELATED [IUPAC:]
synonym: "Cl6Rh" RELATED FORMULA [ChEBI:]
synonym: "Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMPKJEVBJJJVBX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33889
is_a: CHEBI:51521

[Term]
id: CHEBI:60128
name: ammonium hexachlororhodate(III)
def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." []
synonym: "ammonium hexachloridorhodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triammonium hexachlororhodate" RELATED [ChemIDplus:]
synonym: "Ammonium hexachlororhodate(III)" EXACT [ChemIDplus:]
synonym: "ammonium hexachloridorhodate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triammonium hexachlororhodate(3-)" RELATED [ChemIDplus:]
synonym: "Cl6H12N3Rh" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].[NH4+].Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.3H3N.Rh/h6*1H;3*1H3;/q;;;;;;;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJNYBYILSUWBHM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:60133
name: hexachloroiridate(2-)
def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." []
synonym: "[IrCl6](2-)" RELATED [IUPAC:]
synonym: "hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Ir" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Ir/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVMMMVHZRGMXED-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51521
is_a: CHEBI:52667

[Term]
id: CHEBI:60132
name: ammonium hexachloroiridate
def: "A salt comprising separate ammonium cations and octahedral [IrCl6](2-) anions." []
synonym: "Diammonium hexachloroiridate" RELATED [ChemIDplus:]
synonym: "Diammonium iridium hexachloride" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diammonium hexachloroiridate(2-)" RELATED [ChemIDplus:]
synonym: "Ammonium chloroiridate" RELATED [ChemIDplus:]
synonym: "Ammonium hexachloroiridate(IV)" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6H8IrN2" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Ir.2H3N/h6*1H;;2*1H3/q;;;;;;+4;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWNOUTCTZQNGEN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:60138
name: hexachlororuthenate(2-)
def: "A perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component." []
synonym: "hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Ru" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUFMHIFKSNYIMZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51521
is_a: CHEBI:35733

[Term]
id: CHEBI:60134
name: ammonium hexachlororuthenate
def: "A salt comprising separate ammonium cations and octahedral [RuCl6](2-) anions." []
synonym: "ammonium hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diammonium hexachlororuthenate" RELATED [ChemIDplus:]
synonym: "Ammonium hexachlororuthenate (IV)" RELATED [ChemIDplus:]
synonym: "Ammonium chlororuthenate" RELATED [ChemIDplus:]
synonym: "ammonium hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6H8N2Ru" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.2H3N.Ru/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHTSBQSPUBOKKI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:60146
name: hexachlororhodate(2-)
def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." []
synonym: "[RhCl6](2-)" RELATED [IUPAC:]
synonym: "hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Rh" RELATED FORMULA [ChEBI:]
synonym: "Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=BONXZMMIMHVBBF-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51521
is_a: CHEBI:33889

[Term]
id: CHEBI:60142
name: ammonium hexachlororhodate(IV)
def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." []
synonym: "ammonium hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6H8N2Rh" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.2H3N.Rh/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAYHOMBEQLURRV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:60150
name: tetrachloropalladate(2-)
def: "A perchlorometallate anion having four chlorines and palladium(II) as the metal component." []
synonym: "Tetrachloropalladate(II)" RELATED [ChemIDplus:]
synonym: "Tetrachloropalladium" RELATED [ChemIDplus:]
synonym: "Tetrachloropalladium dianion" RELATED [ChemIDplus:]
synonym: "Tetrachloropalladium(2-)" RELATED [ChemIDplus:]
synonym: "[PdCl4](2-)" RELATED [IUPAC:]
synonym: "Tetrachloropalladate ion" RELATED [ChemIDplus:]
synonym: "Tetrachloropalladate" RELATED [ChemIDplus:]
synonym: "Cl4Pd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPYSFYBAYJBKCR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51521
is_a: CHEBI:53435

[Term]
id: CHEBI:60149
name: ammonium tetrachloropalladate
def: "A salt comprising separate ammonium cations and square planar [PdCl4](2-) anions." []
synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:]
synonym: "Diammonium tetrachloro palladite" RELATED [ChemIDplus:]
synonym: "ammonium (SP-4-1)-tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium chloropalladite" RELATED [ChemIDplus:]
synonym: "Bisammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:]
synonym: "Diammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:]
synonym: "ammonium tetrachloridopalladate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium tetrachloropalladate(II)" RELATED [ChemIDplus:]
synonym: "Ammonium palladium chloride" RELATED [ChemIDplus:]
synonym: "Cl4H8N2Pd" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.2H3N.Pd/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRKVTUVFHGUMMN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:51524
name: perbromometallate anion
def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are bromido ligands." []
synonym: "perbromometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51523
is_a: CHEBI:51519

[Term]
id: CHEBI:37385
name: hexabromobismuthate(3-)
def: "A bismuth coordination entity that has formula BiBr6." []
synonym: "hexabromobismuthate(III)" RELATED [IUPAC:]
synonym: "[BiBr6](3-)" RELATED [MolBase:]
synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:]
synonym: "hexabromobismate(3-)" RELATED [ChEBI:]
synonym: "BiBr6" RELATED FORMULA [ChEBI:]
synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEXRZQOBIHTKLH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37384
is_a: CHEBI:51524

[Term]
id: CHEBI:30329
name: tetrabromoaurate(1-)
def: "A perbromometallate anion that has formula AuBr4." []
synonym: "tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrabromoaurate(III)" RELATED [IUPAC:]
synonym: "[AuBr4](-)" RELATED [MolBase:]
synonym: "AuBr4" RELATED FORMULA [ChEBI:]
synonym: "Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISCGOTZIVSCDBJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:51524

[Term]
id: CHEBI:33037
name: tetrabromochromate(2-)
def: "A chromium halide that has formula Br4Cr." []
synonym: "tetrabromochromate(II)" RELATED [IUPAC:]
synonym: "[CrBr4](2-)" RELATED [MolBase:]
synonym: "tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br4Cr" RELATED FORMULA [ChEBI:]
synonym: "Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4BrH.Cr/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEIGIWSJOXLYMQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35407
is_a: CHEBI:51524

[Term]
id: CHEBI:30386
name: tetrabromonickelate(2-)
def: "A perbromometallate anion that has formula Br4Ni." []
synonym: "[NiBr4](2-)" RELATED [MolBase:]
synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:]
synonym: "tetrabromidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrabromidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br4Ni" RELATED FORMULA [ChEBI:]
synonym: "Br[Ni--](Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4BrH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCONEIPZWRWORK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51524

[Term]
id: CHEBI:30533
name: tribromoargentate(2-)
def: "A perbromometallate anion that has formula AgBr3." []
synonym: "tribromidoargentate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgBr3](2-)" RELATED [MolBase:]
synonym: "AgBr3(2-)" RELATED [IUPAC:]
synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgBr3" RELATED FORMULA [ChEBI:]
synonym: "Br[Ag--](Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.3BrH/h;3*1H/q+1;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SERILNMZFUWYLC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967
is_a: CHEBI:51524

[Term]
id: CHEBI:51525
name: periodometallate anion
def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are iodido ligands." []
synonym: "periodometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51519
is_a: CHEBI:51526

[Term]
id: CHEBI:36576
name: tetraiodomercurate(2-)
def: "A periodometallate anion that has formula HgI4." []
synonym: "tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraiodomercurate(2-)" EXACT [IUPAC:]
synonym: "[HgI4](2-)" RELATED [MolBase:]
synonym: "tetraiodomercurate(II)" RELATED [IUPAC:]
synonym: "HgI4" RELATED FORMULA [ChEBI:]
synonym: "I[Hg--](I)(I)I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.4HI/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSBGXBMIRUIJTD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561
is_a: CHEBI:51525

[Term]
id: CHEBI:36569
name: triiodomercurate(1-)
def: "A periodometallate anion that has formula HgI3." []
synonym: "triiodomercurate(1-)" EXACT [IUPAC:]
synonym: "triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "triiodomercurate(II)" RELATED [IUPAC:]
synonym: "[HgI3](-)" RELATED [MolBase:]
synonym: "mercuric triiodide" RELATED [ChemIDplus:]
synonym: "HgI3" RELATED FORMULA [ChEBI:]
synonym: "I[Hg-](I)I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.3HI/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LAONQGCOACPRKC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561
is_a: CHEBI:51525

[Term]
id: CHEBI:51528
name: perfluorometallate anion
def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands." []
synonym: "perfluorometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51527
is_a: CHEBI:51519

[Term]
id: CHEBI:30327
name: hexafluoroaurate(1-)
def: "A gold coordination entity that has formula AuF6." []
synonym: "hexafluoridoaurate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AuF6](-)" RELATED [MolBase:]
synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuF6" RELATED FORMULA [ChEBI:]
synonym: "F[Au-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJEWOKODOIPBAL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:51528

[Term]
id: CHEBI:30707
name: hexafluoromolybdate(1-)
def: "A perfluorometallate anion that has formula F6Mo." []
synonym: "hexafluoridomolybdate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF6](-)" RELATED [MolBase:]
synonym: "hexafluoridomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHVMTDDDFMGERE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51528

[Term]
id: CHEBI:30710
name: hexafluoromolybdate(3-)
def: "A perfluorometallate anion that has formula F6Mo." []
synonym: "[MoF6](3-)" RELATED [MolBase:]
synonym: "hexafluoridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCVLVGATVQBPCC-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51528

[Term]
id: CHEBI:39288
name: hexafluoroaluminate(3-)
def: "An aluminium coordination entity that has formula AlF6." []
synonym: "AlF6(3-)" RELATED [ChEBI:]
synonym: "[AlF6](3-)" RELATED [MolBase:]
synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:]
synonym: "AlF6" RELATED FORMULA [ChEBI:]
synonym: "F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEGUCIUJQMRTGG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668
is_a: CHEBI:51528

[Term]
id: CHEBI:30532
name: hexafluoroargentate(3-)
def: "A silver coordination entity that has formula AgF6." []
synonym: "[AgF6](3-)" RELATED [MolBase:]
synonym: "hexafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridoargentate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF6" RELATED FORMULA [ChEBI:]
synonym: "F[Ag-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGHLIMFSLXEXOG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967
is_a: CHEBI:51528

[Term]
id: CHEBI:33048
name: hexafluorochromate(1-)
def: "A chromium fluoride that has formula CrF6." []
synonym: "hexafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF6](-)" RELATED [MolBase:]
synonym: "hexafluoridochromate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPLKMUKNZSVPSR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:33047
name: hexafluorochromate(2-)
def: "A chromium fluoride that has formula CrF6." []
synonym: "[CrF6](2-)" RELATED [MolBase:]
synonym: "hexafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.6FH/h;6*1H/q+4;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWFASHKKYGLOIL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:33045
name: hexafluorochromate(3-)
def: "A chromium fluoride that has formula CrF6." []
synonym: "hexafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridochromate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF6](3-)" RELATED [MolBase:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEWUZCIENPUKDU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:33046
name: hexafluorochromate(4-)
def: "A chromium fluoride that has formula CrF6." []
synonym: "hexafluoridochromate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF6](4-)" RELATED [MolBase:]
synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.6FH/h;6*1H/q+2;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPIZYSSVCDORCS-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:30945
name: hexafluoroferrate(4-)
def: "A perfluorometallate anion that has formula F6Fe." []
synonym: "hexafluoridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeF6](4-)" RELATED [MolBase:]
synonym: "hexafluoroferrate(4-)" EXACT [IUPAC:]
synonym: "F6Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+2/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDVGVXFXDUQIAH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:30946
name: hexafluoroferrate(3-)
def: "A perfluorometallate anion that has formula F6Fe." []
synonym: "hexafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeF6](3-)" RELATED [MolBase:]
synonym: "hexafluoridoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoroferrate(3-)" EXACT [IUPAC:]
synonym: "F6Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBPSZAVQPJBCPU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:30390
name: hexafluoronickelate(2-)
def: "A nickel coordination entity that has formula F6Ni." []
synonym: "hexafluoronickelate(2-)" EXACT [IUPAC:]
synonym: "[NiF6](2-)" RELATED [IUPAC:]
synonym: "hexafluoridonickelate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Ni" RELATED FORMULA [ChEBI:]
synonym: "F[Ni--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARNJYZAVDAUVLM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51528

[Term]
id: CHEBI:30391
name: hexafluoronickelate(3-)
def: "A nickel coordination entity that has formula F6Ni." []
synonym: "hexafluoridonickelate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridonickelate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiF6](3-)" RELATED [IUPAC:]
synonym: "F6Ni" RELATED FORMULA [ChEBI:]
synonym: "F[Ni-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNAUOKKVRVYLBI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51528

[Term]
id: CHEBI:30705
name: octafluoromolybdate(2-)
def: "A perfluorometallate anion that has formula F8Mo." []
synonym: "octafluoridomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octafluoromolybdate(2-)" EXACT [ChEBI:]
synonym: "[MoF8](2-)" RELATED [MolBase:]
synonym: "F8Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=USLCTWUOLKNQJC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51528

[Term]
id: CHEBI:30706
name: octafluoromolybdate(4-)
def: "A perfluorometallate anion that has formula F8Mo." []
synonym: "octafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octafluoridomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF8](4-)" RELATED [MolBase:]
synonym: "F8Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo-4](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUYBZNKWQOPXBT-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51528

[Term]
id: CHEBI:30520
name: octafluorotungstate(2-)
def: "A tungsten coordination entity that has formula F8W." []
synonym: "octafluoridotungstate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octafluoridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WF8](2-)" RELATED [ChEBI:]
synonym: "F8W" RELATED FORMULA [ChEBI:]
synonym: "F[W--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBEZHLXMZUBEOH-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:51528

[Term]
id: CHEBI:30519
name: octafluorotungstate(3-)
def: "A tungsten coordination entity that has formula F8W." []
synonym: "octafluoridotungstate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octafluoridotungstate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WF8](3-)" RELATED [MolBase:]
synonym: "F8W" RELATED FORMULA [ChEBI:]
synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+5/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLGVUVOLLAQSAC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:51528

[Term]
id: CHEBI:33042
name: pentafluorochromate(1-)
def: "A chromium fluoride that has formula CrF5." []
synonym: "pentafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF5](-)" RELATED [MolBase:]
synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF5" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.5FH/h;5*1H/q+4;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXHPSPXOYYVYPY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:33043
name: pentafluorochromate(2-)
def: "A chromium fluoride that has formula CrF5." []
synonym: "pentafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF5](2-)" RELATED [MolBase:]
synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF5" RELATED FORMULA [ChEBI:]
synonym: "F[Cr--](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.5FH/h;5*1H/q+3;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYXXOLVEEGQFEO-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408
is_a: CHEBI:51528

[Term]
id: CHEBI:30947
name: pentafluoroferrate(2-)
def: "A perfluorometallate anion that has formula F5Fe." []
synonym: "[FeF5](2-)" RELATED [MolBase:]
synonym: "pentafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoroferrate(2-)" EXACT [IUPAC:]
synonym: "pentafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F5Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe--](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5FH.Fe/h5*1H;/q;;;;;+3/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKNBSOLFAGXLKG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:30111
name: tetrafluoroaluminate(1-)
def: "An aluminium coordination entity that has formula AlF4." []
synonym: "AlF4(-)" RELATED [IUPAC:]
synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlF4](-)" RELATED [IUPAC:]
synonym: "TETRAFLUOROALUMINATE ION" RELATED [PDBeChem:]
synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:]
synonym: "tetrafluoroaluminate anion" RELATED [NIST Chemistry WebBook:]
synonym: "AlF4" RELATED FORMULA [ChEBI:]
synonym: "F[Al-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYOMQIYKOOHAMK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668
is_a: CHEBI:51528

[Term]
id: CHEBI:51987
name: GDP-tetrafluoroaluminate
def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14AlF4N5O11P2." []
synonym: "tetrafluorido[guanosine 5'-(dihydrogen diphosphate)]aluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP.AlF4" RELATED [ChEBI:]
synonym: "GDP:AlF4" RELATED [ChEBI:]
synonym: "C10H14AlF4N5O11P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O11P2.Al.4FH/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPSATOSZPFOBQA-LTPGDGGNSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37038

[Term]
id: CHEBI:30339
name: tetrafluoroargentate(1-)
def: "A silver coordination entity that has formula AgF4." []
synonym: "AgF4(-)" RELATED [IUPAC:]
synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgF4](-)" RELATED [MolBase:]
synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF4" RELATED FORMULA [ChEBI:]
synonym: "F[Ag-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTCPNTGKBVVPBD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967
is_a: CHEBI:51528

[Term]
id: CHEBI:30326
name: tetrafluoroaurate(1-)
def: "A gold coordination entity that has formula AuF4." []
synonym: "tetrafluoridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AuF4](-)" RELATED [MolBase:]
synonym: "AuF4" RELATED FORMULA [ChEBI:]
synonym: "F[Au-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGIKPRQIGIPFMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:51528

[Term]
id: CHEBI:30497
name: tetrafluoroberyllate(2-)
def: "A beryllium coordination entity that has formula BeF4." []
synonym: "tetrafluoroberyllate(2-)" EXACT [IUPAC:]
synonym: "tetrafluoridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BERYLLIUM TETRAFLUORIDE ION" RELATED [PDBeChem:]
synonym: "BeF4(2-)" RELATED [IUPAC:]
synonym: "[BeF4](2-)" RELATED [ChEBI:]
synonym: "BeF4" RELATED FORMULA [ChEBI:]
synonym: "F[Be--](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUMYFIKVCFICLB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33782
is_a: CHEBI:51528

[Term]
id: CHEBI:30948
name: tetrafluoroferrate(1-)
def: "A perfluorometallate anion that has formula F4Fe." []
synonym: "tetrafluoridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroferrate(1-)" EXACT [IUPAC:]
synonym: "[FeF4](-)" RELATED [MolBase:]
synonym: "tetrafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGEWMDIZALTOSM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:30949
name: tetrafluoroferrate(2-)
def: "A perfluorometallate anion that has formula F4Fe." []
synonym: "tetrafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroferrate(2-)" EXACT [IUPAC:]
synonym: "tetrafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeF4](2-)" RELATED [MolBase:]
synonym: "F4Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe--](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVJALCULRQKDPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:33174
name: tetrafluoromagnesate(2-)
def: "A magnesium halide that has formula F4Mg." []
synonym: "MgF4(2-)" RELATED [ChEBI:]
synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [PDBeChem:]
synonym: "[MgF4](2-)" RELATED [ChEBI:]
synonym: "tetrafluoridomagnesate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Mg" RELATED FORMULA [ChEBI:]
synonym: "F[Mg--](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mg/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVYWAXYEHHUKQW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51234
is_a: CHEBI:51528

[Term]
id: CHEBI:30498
name: trifluoroberyllate(1-)
def: "A beryllium coordination entity that has formula BeF3." []
synonym: "BERYLLIUM TRIFLUORIDE ION" RELATED [PDBeChem:]
synonym: "trifluoroberyllate(1-)" EXACT [IUPAC:]
synonym: "BeF3(-)" RELATED [IUPAC:]
synonym: "[BeF3](-)" RELATED [ChEBI:]
synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeF3" RELATED FORMULA [ChEBI:]
synonym: "F[Be-](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGIAHMCCNXDTIE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33782
is_a: CHEBI:51528

[Term]
id: CHEBI:49739
name: trifluoromagnesate(1-)
alt_id: CHEBI:33175
alt_id: CHEBI:49738
def: "A magnesium halide that has formula F3Mg." []
synonym: "MgF3(-)" RELATED [ChEBI:]
synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MgF3](-)" RELATED [ChEBI:]
synonym: "TRIFLUOROMAGNESATE" RELATED [PDBeChem:]
synonym: "F3Mg" RELATED FORMULA [ChEBI:]
synonym: "F[Mg-](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJOMWUHGUQLOAC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51234
is_a: CHEBI:51528

[Term]
id: CHEBI:30389
name: trifluoronickelate(1-)
def: "A nickel coordination entity that has formula F3Cl." []
synonym: "trifluoronickelate(1-)" EXACT [IUPAC:]
synonym: "trifluoridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiF3](-)" RELATED [IUPAC:]
synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3Cl" RELATED FORMULA [ChEBI:]
synonym: "F[Ni-](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3FH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQRFIGJRPMXVGC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51528

[Term]
id: CHEBI:51520
name: chlorometallate anion
def: "An anionic coordination entity where chlorido ligands are coordinated to a metal centre." []
synonym: "chlorometallate anions" RELATED [ChEBI:]
synonym: "chloridometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:35658
name: pentachloro(nitrido)osmate(2-)
def: "An osmium coordination entity that has formula Cl5NOs." []
synonym: "pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OsCl5N](2-)" RELATED [IUPAC:]
synonym: "Cl5NOs" RELATED FORMULA [ChEBI:]
synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUQILRYQOPYPAA-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35731
is_a: CHEBI:51520

[Term]
id: CHEBI:30700
name: aquapentachloromolybdate(2-)
def: "A chlorometallate anion that has formula Cl5H2MoO." []
synonym: "aquapentachloridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl5(OH2)](2-)" RELATED [MolBase:]
synonym: "aquapentachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl5H2MoO" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDAWNPWQBLEMNY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51520

[Term]
id: CHEBI:51540
name: chlorooxometallate anion
def: "An anionic coordination entity where chlorido and oxido ligands are coordinated to a metal centre." []
synonym: "chlorooxometallate anions" RELATED [ChEBI:]
synonym: "chloridooxidometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51539
is_a: CHEBI:51520

[Term]
id: CHEBI:30699
name: tetrachloro(dioxo)molybdate(2-)
def: "A chlorooxometallate anion that has formula Cl4MoO2." []
synonym: "tetrachloridodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachlorodioxomolybdate(2-)" RELATED [IUPAC:]
synonym: "tetrachloridodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl4O2](2-)" RELATED [MolBase:]
synonym: "Cl4MoO2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo--](Cl)(Cl)(Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUCHHDBSLTYJCG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51540

[Term]
id: CHEBI:51523
name: bromometallate anion
def: "An anionic coordination entity where bromido ligands are coordinated to a metal centre." []
synonym: "bromometallate anions" RELATED [ChEBI:]
synonym: "bromidometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:51551
name: bromooxometallate anion
def: "An anionic coordination entity where bromido and oxido ligands are coordinated to a metal centre." []
synonym: "bromooxometallate anions" RELATED [ChEBI:]
synonym: "bromidooxidometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51539
is_a: CHEBI:51523

[Term]
id: CHEBI:51552
name: pentabromo(oxo)molybdate(2-)
def: "A bromooxometallate anion that has formula Br5MoO." []
synonym: "pentabromidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentabromooxomolybdate(2-)" RELATED [IUPAC:]
synonym: "[MoBr5O](2-)" RELATED [IUPAC:]
synonym: "pentabromidooxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br5MoO" RELATED FORMULA [ChEBI:]
synonym: "Br[Mo--](Br)(Br)(Br)(Br)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFNCIPRYDFDWGY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51551
is_a: CHEBI:35202

[Term]
id: CHEBI:51553
name: tetrabromo(dioxo)molybdate(2-)
def: "A bromooxometallate anion that has formula Br4MoO2." []
synonym: "tetrabromidodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrabromodioxomolybdate(2-)" RELATED [IUPAC:]
synonym: "tetrabromidodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoBr4O2](2-)" RELATED [IUPAC:]
synonym: "Br4MoO2" RELATED FORMULA [ChEBI:]
synonym: "Br[Mo--](Br)(Br)(Br)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISPUZIPTLWOWFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51551

[Term]
id: CHEBI:51526
name: iodometallate anion
def: "An anionic coordination entity where iodido ligands are coordinated to a metal centre." []
synonym: "iodometallate anions" RELATED [ChEBI:]
synonym: "iodidometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:51543
name: iodooxometallate anion
def: "An anionic coordination entity where iodido and oxido ligands are coordinated to a metal centre." []
synonym: "iodidooxidometallate anion" RELATED [ChEBI:]
synonym: "iodooxometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51539
is_a: CHEBI:51526

[Term]
id: CHEBI:51547
name: iodo(trioxo)chromate(1-)
def: "An iodooxometallate anion that has formula CrIO3." []
synonym: "[CrIO3](-)" RELATED [IUPAC:]
synonym: "iodidotrioxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodidotrioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrIO3" RELATED FORMULA [ChEBI:]
synonym: "I[Cr-](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.HI.3O/h;1H;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMEPDMXJKNDRBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51543
is_a: CHEBI:35403

[Term]
id: CHEBI:51550
name: tetraiodo(oxo)molybdate(1-)
def: "An iodooxometallate anion that has formula I4MoO." []
synonym: "tetraiodooxomolybdate(1-)" RELATED [IUPAC:]
synonym: "[MoI4O](-)" RELATED [IUPAC:]
synonym: "tetraiodidooxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraiodidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "I4MoO" RELATED FORMULA [ChEBI:]
synonym: "I[Mo-](I)(I)(I)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSFFOYSULGOYSP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51543
is_a: CHEBI:35202

[Term]
id: CHEBI:51542
name: dicarbonyl(triiodo)ruthenate(1-)
def: "An iodometallate anion that has formula C2I3O2Ru." []
synonym: "[Ru(CO)2I3](-)" RELATED [IUPAC:]
synonym: "[RuI3(CO)2](-)" RELATED [MolBase:]
synonym: "dicarbonyltriiodidoruthenate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicarbonyltriiodidoruthenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2I3O2Ru" RELATED FORMULA [ChEBI:]
synonym: "I[Ru-](I)(I)(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTJZPZISOGQNQS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51526
is_a: CHEBI:35733

[Term]
id: CHEBI:51527
name: fluorometallate anion
def: "An anionic coordination entity where fluorido ligands are coordinated to a metal centre." []
synonym: "fluorometallate anions" RELATED [ChEBI:]
synonym: "fluoridometallate anion" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:51541
name: fluorooxometallate anion
def: "An anionic coordination entity where fluorido and oxido ligands are coordinated to a metal centre." []
synonym: "fluoridooxidometallate anion" RELATED [ChEBI:]
synonym: "fluorooxometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51539
is_a: CHEBI:51527

[Term]
id: CHEBI:33040
name: pentafluoro(oxo)chromate(2-)
def: "A fluorooxometallate anion that has formula CrF5O." []
synonym: "pentafluoridooxidochromate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrF5O](2-)" RELATED [MolBase:]
synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluorooxochromate(2-)" RELATED [IUPAC:]
synonym: "CrF5O" RELATED FORMULA [ChEBI:]
synonym: "F[Cr--](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHFNYHRGSFPVLN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403
is_a: CHEBI:51541

[Term]
id: CHEBI:30717
name: tetrafluoro(oxo)peroxomolybdate(2-)
def: "A fluorooxometallate anion that has formula F4MoO3." []
synonym: "tetrafluoridooxidoperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridooxidoperoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluorooxoperoxomolybdate(2-)" RELATED [IUPAC:]
synonym: "[MoF4O(O2)](2-)" RELATED [MolBase:]
synonym: "F4MoO3" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--]1(F)(F)(F)(=O)OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEVULHULRRYNLZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:51541

[Term]
id: CHEBI:33039
name: pentafluoro(oxo)chromate(1-)
def: "A fluorooxometallate anion that has formula CrF5O." []
synonym: "[CrF5O](-)" RELATED [MolBase:]
synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluorooxochromate(1-)" RELATED [IUPAC:]
synonym: "CrF5O" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRCNUWSRZWUOON-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403
is_a: CHEBI:51541

[Term]
id: CHEBI:51539
name: halooxometallate anion
def: "An anionic coordination entity where halido and oxido ligands are coordinated to a metal centre." []
synonym: "halooxometallate anions" RELATED [ChEBI:]
is_a: CHEBI:51518

[Term]
id: CHEBI:52391
name: nitrometallate anion
is_a: CHEBI:33240
is_a: CHEBI:33273

[Term]
id: CHEBI:52387
name: hexanitroplatinate(2-)
synonym: "O=N(=O)[Pt--](N(=O)=O)(N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6NO2.Pt/c6*2-1-3;/q;;;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVAWSEMLGMRYCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52391

[Term]
id: CHEBI:24834
name: inorganic anion
synonym: "inorganic anions" RELATED [ChEBI:]
is_a: CHEBI:22563
is_a: CHEBI:36914

[Term]
id: CHEBI:30160
name: oxidoborate(1-)
def: "An inorganic anion that has formula BO." []
synonym: "BO(-)" RELATED [IUPAC:]
synonym: "Boron oxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "[BO](-)" RELATED [ChEBI:]
synonym: "oxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "[B][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDUNNVFNOBEOOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24834

[Term]
id: CHEBI:53623
name: aurothiosulfate(3-)
def: "A linear coordination complex of gold(I) bound to two thiosulfate ligands." []
synonym: "bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" RELATED [ChEBI:]
synonym: "gold thiosulfate" RELATED [ChEBI:]
synonym: "AuO6S4" RELATED FORMULA [ChEBI:]
synonym: "O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q-1;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPJVIHLDQKJCPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:24834

[Term]
id: CHEBI:29772
name: hydroxyazanide
def: "An inorganic anion that is the conjugate base of hydroxylamine, arising from deprotonation of the amino function." []
synonym: "hydridohydroxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HONH](-)" RELATED [IUPAC:]
synonym: "hydroxyazanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[NH-]O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2NO/c1-2/h1-2H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHQRPERTLOUCMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:29337
relationship: is_conjugate_base_of CHEBI:15429
is_a: CHEBI:24834

[Term]
id: CHEBI:29337
name: azanide
def: "An inorganic anion that has formula H2N." []
synonym: "amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2(-)" RELATED [IUPAC:]
synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYGWNUKOUCZBND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:16134
is_a: CHEBI:24834

[Term]
id: CHEBI:30226
name: azanidylidene group
synonym: "azanidylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N(-)" RELATED [IUPAC:]
synonym: "amidylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)N=" RELATED [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48373
name: amidyl group
alt_id: CHEBI:48221
alt_id: CHEBI:29346
def: "The substituent group formed by loss of a proton from azanide." []
synonym: "amidyl" RELATED [IUPAC:]
synonym: "(-)NH-" RELATED [IUPAC:]
synonym: "-NH(-)" RELATED [IUPAC:]
synonym: "azanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:36830
name: monoanion
synonym: "monoanions" RELATED [ChEBI:]
is_a: CHEBI:22563

[Term]
id: CHEBI:36873
name: radical anion
synonym: "radical anions" RELATED [ChEBI:]
synonym: "anion radical" RELATED [IUPAC:]
synonym: "radical anion" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36875
is_a: CHEBI:22563

[Term]
id: CHEBI:36876
name: inorganic radical anion
synonym: "inorganic radical anions" RELATED [ChEBI:]
synonym: "inorganic anion radical" RELATED [ChEBI:]
is_a: CHEBI:36873
is_a: CHEBI:36878

[Term]
id: CHEBI:18421
name: superoxide
alt_id: CHEBI:15143
alt_id: CHEBI:26839
alt_id: CHEBI:7710
def: "A diatomic oxygen that has formula O2." []
synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "superoxide radical anion" RELATED [ChEBI:]
synonym: "hyperoxide" RELATED [IUPAC:]
synonym: "Hyperoxid" RELATED [ChEBI:]
synonym: "superoxide anion radical" RELATED [ChemIDplus:]
synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2(-)" RELATED [IUPAC:]
synonym: "superoxide" EXACT [IUPAC:]
synonym: "O2(.-)" RELATED [IUPAC:]
synonym: "dioxide(1-)" RELATED [IUPAC:]
synonym: "superoxyde" RELATED [ChEBI:]
synonym: "superoxide radical" RELATED [ChEBI:]
synonym: "Superoxide anion" RELATED [KEGG COMPOUND:]
synonym: "(O2)(.-)" RELATED [IUPAC:]
synonym: "O2.-" RELATED [KEGG COMPOUND:]
synonym: "O2-" RELATED [KEGG COMPOUND:]
synonym: "O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2/c1-2/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33263
is_a: CHEBI:36876
is_a: CHEBI:26523

[Term]
id: CHEBI:29798
name: bis(oxidonitrate)(N--N)(.1-)
def: "A nitrogen oxide that has formula N2O2." []
synonym: "bis(oxidonitrate)(N--N)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO)2(.-)" RELATED [IUPAC:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N]N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN2O2/c3-1-2-4/h(H,1,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFYHTGJRIKYNIP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196
is_a: CHEBI:36876

[Term]
id: CHEBI:30238
name: difluoride(.1-)
def: "A diatomic fluorine that has formula F2." []
synonym: "difluoride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2(-)" RELATED [IUPAC:]
synonym: "difluoride(1-)" RELATED [IUPAC:]
synonym: "[F2](.-)" RELATED [ChEBI:]
synonym: "fluorine anion" RELATED [NIST Chemistry WebBook:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "F[F-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVOOTFCSKAFKLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:36890

[Term]
id: CHEBI:29413
name: dichloride(.1-)
def: "A diatomic chlorine that has formula Cl2." []
synonym: "Cl2(.-)" RELATED [IUPAC:]
synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cl2](.-)" RELATED [ChEBI:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cl-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGCDOKHAYHELEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33435
is_a: CHEBI:36876

[Term]
id: CHEBI:30075
name: dibromide(.1-)
def: "A diatomic bromine that has formula Br2." []
synonym: "Br2(.-)" RELATED [IUPAC:]
synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Br2](.-)" RELATED [ChEBI:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "Br[Br-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTDXHAFASXANOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:36889

[Term]
id: CHEBI:29450
name: hexanitride(.1-)
def: "A hexaatomic nitrogen that has formula N6." []
synonym: "hexanitride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(N6)(.-)" RELATED [IUPAC:]
synonym: "N6" RELATED FORMULA [ChEBI:]
synonym: "[N]=N\\N=N\\N=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N6/c1-3-5-6-4-2/q-1/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZUYXDVVUGOENK-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36868
is_a: CHEBI:36876

[Term]
id: CHEBI:30448
name: dihydridotellurate(.1-)
def: "A tellurium hydride that has formula H2Te." []
synonym: "H2Te(.-)" RELATED [IUPAC:]
synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH2](.-)" RELATED [ChEBI:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPUSQHHCBJGNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649
is_a: CHEBI:36876

[Term]
id: CHEBI:29395
name: disulfide(.1-)
def: "A diatomic sulfur that has formula S2." []
synonym: "[S2](.-)" RELATED [ChEBI:]
synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2(.-)" RELATED [IUPAC:]
synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "[S][S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HS2/c1-2/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYPQFOINVKFSJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:33412

[Term]
id: CHEBI:29316
name: sulfide(.1-)
def: "A monoatomic sulfur that has formula S." []
synonym: "Sulfur anion" RELATED [NIST Chemistry WebBook:]
synonym: "S(.-)" RELATED [IUPAC:]
synonym: "sulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARNUDCKQSCEIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33411
is_a: CHEBI:36876

[Term]
id: CHEBI:33480
name: diphosphide(.1-)
def: "A diatomic phosphorus that has formula P2." []
synonym: ".P=P(-)" RELATED [ChEBI:]
synonym: "[P2](.-)" RELATED [ChEBI:]
synonym: "P2(-)" RELATED [IUPAC:]
synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "[P]=[P-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDHYILTXGGVEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33475
is_a: CHEBI:36876

[Term]
id: CHEBI:29423
name: dioxidonitrate(.2-)
def: "A nitrogen oxide that has formula NO2." []
synonym: "dioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO2)(.2-)" RELATED [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2NO2/c2-1-3/h2-3H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYMZVIYGRISCFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196
is_a: CHEBI:36876

[Term]
id: CHEBI:29193
name: oxide(.1-)
def: "A monoatomic oxygen that has formula O." []
synonym: "oxygen anion" RELATED [NIST Chemistry WebBook:]
synonym: "oxide(1-)" RELATED [ChEBI:]
synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUNFGZRUFCAYCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33264
is_a: CHEBI:36876

[Term]
id: CHEBI:29796
name: oxidodinitrate(.1-)
def: "An inorganic radical anion that has formula N2O." []
synonym: "oxidodinitrate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2O(.-)" RELATED [IUPAC:]
synonym: "[N2O](.-)" RELATED [ChEBI:]
synonym: "N2O" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O/c1-2-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLBWPJGNGYHCQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876

[Term]
id: CHEBI:29900
name: oxidoiodate(.2-)
def: "An iodine oxide that has formula IO." []
synonym: "[IO](.2-)" RELATED [ChEBI:]
synonym: "IO(.2-)" RELATED [IUPAC:]
synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O-][I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJJYHAIZYAVDCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:37751

[Term]
id: CHEBI:29272
name: oxidonitrate(2.1-) (triplet)
def: "A nitrogen oxide that has formula NO." []
synonym: "oxidonitrate(2.1-) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO((2.)-)" RELATED [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "[N][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196
is_a: CHEBI:36876

[Term]
id: CHEBI:29824
name: oxidosulfate(.1-)
def: "A sulfur oxide that has formula OS." []
synonym: "oxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO(.-)" RELATED [IUPAC:]
synonym: "[SO](.-)" RELATED [ChEBI:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "[O][S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HOS/c1-2/h2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKIBMZIMKMUBPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:48154

[Term]
id: CHEBI:29382
name: ozonide
def: "A triatomic oxygen that has formula O3." []
synonym: "trioxide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3](.-)" RELATED [ChEBI:]
synonym: "Ozone anion" RELATED [NIST Chemistry WebBook:]
synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ozonide" EXACT [IUPAC:]
synonym: "O3(.-)" RELATED [IUPAC:]
synonym: "O3" RELATED FORMULA [ChEBI:]
synonym: "[O]O[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33265
is_a: CHEBI:36876

[Term]
id: CHEBI:29215
name: selenide(.1-)
def: "An elemental selenium that has formula Se." []
synonym: "selenide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se(.-)" RELATED [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[Se-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUHKCRJAAHZROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:36904

[Term]
id: CHEBI:30454
name: telluride(.1-)
def: "An elemental tellurium that has formula Te." []
synonym: "Te(.-)" RELATED [IUPAC:]
synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Te/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPAKJCZNXLKDNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36660
is_a: CHEBI:36876

[Term]
id: CHEBI:30138
name: trihydridoaluminate(.1-)
def: "An aluminium hydride that has formula AlH3." []
synonym: "alumanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoaluminate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH3(.-)" RELATED [IUPAC:]
synonym: "[AlH3](.-)" RELATED [ChEBI:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3H/q-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCQUXTJZTDLELV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622
is_a: CHEBI:36876

[Term]
id: CHEBI:30289
name: trihydridoantimonate(.1-)
def: "An antimony hydride that has formula H3Sb." []
synonym: "stibanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoantimonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbH3(.-)" RELATED [IUPAC:]
synonym: "[SbH3](.-)" RELATED [ChEBI:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb.3H/q-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDRZZESYTRYGAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:36918

[Term]
id: CHEBI:29843
name: trihydridoarsenate(.1-)
def: "An arsenic hydride that has formula AsH3." []
synonym: "arsanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoarsenate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3(.-)" RELATED [IUPAC:]
synonym: "[AsH3](.-)" RELATED [ChEBI:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUNREJYKCJVMNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822
is_a: CHEBI:36876

[Term]
id: CHEBI:30424
name: trihydridobismuthate(.1-)
def: "A bismuth hydride that has formula BiH3." []
synonym: "bismuthanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3(.-)" RELATED [IUPAC:]
synonym: "[BiH3](.-)" RELATED [ChEBI:]
synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.3H/q-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDYZZUCYZMTPKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:37197

[Term]
id: CHEBI:30153
name: trihydridoborate(.1-)
def: "A boron hydride that has formula BH3." []
synonym: "trihydridoborate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3(.-)" RELATED [IUPAC:]
synonym: "[BH3](.-)" RELATED [ChEBI:]
synonym: "borane anion" RELATED [NIST Chemistry WebBook:]
synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAGFTAWPNNEELE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588
is_a: CHEBI:36876

[Term]
id: CHEBI:29422
name: trihydridonitrate(.1-)
def: "A nitrogen hydride that has formula H3N." []
synonym: "(NH3)(.-)" RELATED [IUPAC:]
synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
synonym: "[H][N-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZXQEDWSXMUPRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
is_a: CHEBI:36876

[Term]
id: CHEBI:30281
name: trihydridophosphate(.1-)
def: "A phosphorus hydride that has formula H3P." []
synonym: "trihydridophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3(.-)" RELATED [IUPAC:]
synonym: "[PH3](.-)" RELATED [ChEBI:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3P/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXUZIZZYALWWSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879
is_a: CHEBI:36876

[Term]
id: CHEBI:29795
name: trioxidonitrate(.2-)
def: "An inorganic radical anion that has formula NO3." []
synonym: "[NO3](.2-)" RELATED [ChEBI:]
synonym: "NO3(.2-)" RELATED [IUPAC:]
synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O]N([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3/c2-1(3)4/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECLLBJJEJZJSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876

[Term]
id: CHEBI:30199
name: trioxidosilicate(.1-)
def: "A silicon oxide that has formula O3Si." []
synonym: "trioxidosilicate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiO3(.-)" RELATED [IUPAC:]
synonym: "SiO3 radical anion" RELATED [NIST Chemistry WebBook:]
synonym: "[SiO3](.-)" RELATED [ChEBI:]
synonym: "O3Si" RELATED FORMULA [ChEBI:]
synonym: "[O][Si]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O3Si/c1-4(2)3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBOHKLZBATVDTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:33327

[Term]
id: CHEBI:29394
name: trioxidosulfidosulfate(.1-)
def: "A sulfur oxide that has formula O3S2." []
synonym: "S2O3(.-)" RELATED [IUPAC:]
synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:]
synonym: "[SO3S](.-)" RELATED [ChEBI:]
synonym: "SO3S(.-)" RELATED [IUPAC:]
synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O]S([S-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKHBLLFZYXKDQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876
is_a: CHEBI:48154

[Term]
id: CHEBI:30478
name: trioxidotellurate(.1-)
def: "An inorganic radical anion that has formula O3Te." []
synonym: "trioxidotellurate(.1-)" EXACT [ChEBI:]
synonym: "[TeO3](.-)" RELATED [ChEBI:]
synonym: "TeO3(.-)" RELATED [IUPAC:]
synonym: "O3Te" RELATED FORMULA [ChEBI:]
synonym: "[O][Te]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3Te/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLGMLTLOJNQKTH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36876

[Term]
id: CHEBI:29399
name: trisulfide(.1-)
def: "A triatomic sulfur that has formula S3." []
synonym: "trisulfide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S3](.-)" RELATED [IUPAC:]
synonym: "[SSS](.-)" RELATED [IUPAC:]
synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "[S]S[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HS3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMXWXNVGXOWZRJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33413
is_a: CHEBI:36876

[Term]
id: CHEBI:29341
name: hydridonitrate(.1-)
def: "A nitrogen hydride that has formula HN." []
synonym: "azanidyl" RELATED [IUPAC:]
synonym: "hydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH(.-)" RELATED [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUENPMRHRIHXSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
is_a: CHEBI:36876

[Term]
id: CHEBI:36877
name: organic radical anion
synonym: "organic radical anions" RELATED [ChEBI:]
synonym: "organic anion radical" RELATED [ChEBI:]
is_a: CHEBI:36873
is_a: CHEBI:36880
is_a: CHEBI:25696

[Term]
id: CHEBI:29817
name: (hydridonitrato)oxidocarbonate(.1-)
def: "An organic radical anion that has formula CHNO." []
synonym: "(hydridonitrato)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNCO(.-)" RELATED [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:30252
name: disulfidocarbonate(.1-)
def: "An organic radical anion that has formula CS2." []
synonym: "disulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CS2](.-)" RELATED [ChEBI:]
synonym: "CS2(.-)" RELATED [IUPAC:]
synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon disulfide anion" RELATED [NIST Chemistry WebBook:]
synonym: "CS2" RELATED FORMULA [ChEBI:]
synonym: "[S-][C]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHS2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVXNHFAEAYOPFL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:29818
name: hydroxidonitridocarbonate(.1-)
def: "An organic radical anion that has formula CHNO." []
synonym: "hydroxidonitridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOCN(.-)" RELATED [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "O[C]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877
relationship: is_conjugate_acid_of CHEBI:29812

[Term]
id: CHEBI:29440
name: methanuidyl
def: "An organic radical anion that has formula CH4." []
synonym: "methanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH4](.-)" RELATED [IUPAC:]
synonym: "CH4" RELATED FORMULA [ChEBI:]
synonym: "[H][C-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4/h1H4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXWJOQJJQMUFSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:29812
name: nitridooxidocarbonate(.2-)
def: "An organic radical anion that has formula CNO." []
synonym: "OCN(.2-)" RELATED [IUPAC:]
synonym: "nitridooxidocarbonate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877
relationship: is_conjugate_base_of CHEBI:29818

[Term]
id: CHEBI:29819
name: oxalonitrile(.1-)
def: "An organic radical anion that has formula C2N2." []
synonym: "NCCN(.-)" RELATED [IUPAC:]
synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CN)2(.-)" RELATED [IUPAC:]
synonym: "C2N2" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[C]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2N2/c3-1-2-4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SELGXVYREWFBRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:29335
name: oxidocarbonate(.1-)
def: "A carbon oxide that has formula CO." []
synonym: "[CO](.-)" RELATED [ChEBI:]
synonym: "CO(.-)" RELATED [IUPAC:]
synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C-]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCMZLVSOPGZIFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014
is_a: CHEBI:36877

[Term]
id: CHEBI:29325
name: oxidooxomethyl
def: "A carbon oxide that has formula CO2." []
synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon dioxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "[CO2](.-)" RELATED [ChEBI:]
synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxyl radical" RELATED [ChemIDplus:]
synonym: "oxidocarbonyl" RELATED [IUPAC:]
synonym: "OCO(.-)" RELATED [IUPAC:]
synonym: "CO2(.-)" RELATED [IUPAC:]
synonym: "CO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014
is_a: CHEBI:36877

[Term]
id: CHEBI:30255
name: sulfidocarbonate(.1-)
def: "An organic radical anion that has formula CS." []
synonym: "sulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CS(.-)" RELATED [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C-]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CS/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSOZVKCVXLMCHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:59513
name: monodehydro-L-ascorbate(1-)
alt_id: CHEBI:57796
def: "The conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3." []
synonym: "monodehydroascorbate anion" RELATED [ChEBI:]
synonym: "monodehydro-L-ascorbate" RELATED [UniProt:]
synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16504
is_a: CHEBI:36877

[Term]
id: CHEBI:25696
name: organic anion
synonym: "organic anions" RELATED [ChEBI:]
is_a: CHEBI:25699
is_a: CHEBI:22563

[Term]
id: CHEBI:35367
name: thiocarboxylic acid anion
synonym: "thiocarboxylic acid anions" RELATED [ChEBI:]
synonym: "thiocarboxylates" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:30320
name: thioacetate
alt_id: CHEBI:26951
alt_id: CHEBI:15233
def: "A thiocarboxylic acid anion that has formula C2H3OS." []
synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioacetat" RELATED [ChEBI:]
synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3OS" RELATED FORMULA [ChEBI:]
synonym: "CC([S-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:26952
is_a: CHEBI:35367

[Term]
id: CHEBI:38222
name: hydrocarbyl anion
is_a: CHEBI:25696

[Term]
id: CHEBI:29438
name: methanide
def: "A hydrocarbyl anion that has formula CH3." []
synonym: "methanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3(-)" RELATED [IUPAC:]
synonym: "lambda(2)-methanuide" RELATED [IUPAC:]
synonym: "[CH3](-)" RELATED [ChEBI:]
synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl anion" RELATED [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGRLWUINFJPLSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38222
relationship: is_conjugate_base_of CHEBI:16183
relationship: is_conjugate_acid_of CHEBI:29360

[Term]
id: CHEBI:29361
name: methanidyl group
synonym: "methanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2(-)" RELATED [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:29360
name: methanediide
def: "A hydrocarbyl anion that has formula CH2." []
synonym: "CH2(2-)" RELATED [IUPAC:]
synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH2](2-)" RELATED [ChEBI:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C--][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2/h1H2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZPOWPOFQLSNJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38222
relationship: is_conjugate_base_of CHEBI:29438

[Term]
id: CHEBI:55390
name: dicarbide(1-)
def: "The monoanion formed by loss of one proton from acetylene (ethyne)." []
synonym: "ethynide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H" RELATED FORMULA [ChEBI:]
synonym: "C#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLRXYTIIKIPJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38222

[Term]
id: CHEBI:50335
name: organic nitrogen anion
synonym: "organic nitrogen anions" RELATED [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:35352

[Term]
id: CHEBI:33127
name: sulfadiazinate
def: "An organic nitrogen anion that has formula C10H9N4O2S." []
synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N4O2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEJJCMKIFGUACV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9328
is_a: CHEBI:50335

[Term]
id: CHEBI:9142
name: silver(1+) sulfadiazinate
def: "A sulfonamidate that has formula C10H9N4O2S.Ag." []
synonym: "Flamazine" RELATED [ChemIDplus:]
synonym: "Silvadene" RELATED [ChemIDplus:]
synonym: "Sulfadiazine silver salt" RELATED [KEGG COMPOUND:]
synonym: "silver sulphadiazine" RELATED [ChemIDplus:]
synonym: "silver sulfadiazinate" RELATED [ChEBI:]
synonym: "Silver sulfadiazine" RELATED [KEGG COMPOUND:]
synonym: "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N4O2S.Ag" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C10H9AgN4O2S" RELATED FORMULA [ChEBI:]
synonym: "[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEJSSZHHYBHCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33968
is_a: CHEBI:38116
is_a: CHEBI:39447

[Term]
id: CHEBI:49199
name: rabeprazole(1-)
def: "An organic nitrogen anion that has formula C18H20N3O3S." []
synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20N3O3S" RELATED FORMULA [ChEBI:]
synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNWNQAWYVGYXNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:8768
is_a: CHEBI:50335

[Term]
id: CHEBI:33173
name: benzimidazolide
def: "An organic nitrogen anion that has formula C7H5N2." []
synonym: "bim" RELATED [IUPAC:]
synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bzim" RELATED [IUPAC:]
synonym: "C7H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[n-]cnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLTWGRFNJPLFDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50335
relationship: is_conjugate_base_of CHEBI:41275

[Term]
id: CHEBI:53787
name: chloro(p-tolylsulfonyl)azanide
def: "An organic nitrogen anion that has formula C7H7ClNO2S." []
synonym: "chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloramine T anion" RELATED [ChEBI:]
synonym: "chloramine-T anion" RELATED [ChEBI:]
synonym: "C7H7ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVUJJZCNKLABMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50335
relationship: is_conjugate_base_of CHEBI:53782

[Term]
id: CHEBI:59778
name: 8-chlorotheophylline(1-)
def: "The anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline." []
synonym: "1,3-dimethyl-8-chloroxanthine(1-)" RELATED [ChEBI:]
synonym: "8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-chlorotheophylline anion" RELATED [ChEBI:]
synonym: "1,3-dimethyl-8-chloroxanthine anion" RELATED [ChEBI:]
synonym: "C7H6ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBLOJVMYLSLJSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50335
relationship: is_conjugate_base_of CHEBI:59771

[Term]
id: CHEBI:46818
name: urate anion
is_a: CHEBI:25696

[Term]
id: CHEBI:30848
name: urate(1-)
alt_id: CHEBI:15290
synonym: "uric acid monoanion" RELATED [ChEBI:]
synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)" RELATED [ChemIDplus:]
synonym: "uric acid, ion(1-)" RELATED [ChemIDplus:]
synonym: "urate" RELATED [UniProt:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46818
relationship: is_conjugate_base_of CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:27216

[Term]
id: CHEBI:46820
name: 2,6,8-trihydroxypurin-7-ide
def: "An urate(1-) that has formula C5H3N4O3." []
synonym: "2,6,8-trihydroxypurin-7-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)c2[n-]c(O)nc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBAXIWFWDDYCFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848
relationship: is_conjugate_base_of CHEBI:46817
relationship: is_conjugate_acid_of CHEBI:46826

[Term]
id: CHEBI:46821
name: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate
def: "An urate(1-) that has formula C5H3N4O3." []
synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848

[Term]
id: CHEBI:46822
name: 2,8-dihydroxy-1H-purin-6-olate
def: "An urate(1-) that has formula C5H3N4O3." []
synonym: "2,8-dihydroxy-1H-purin-6-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc2nc(O)[nH]c([O-])c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848
relationship: is_conjugate_base_of CHEBI:46823

[Term]
id: CHEBI:46824
name: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate
def: "An urate(1-) that has formula C5H3N4O3." []
synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848

[Term]
id: CHEBI:59562
name: 5-hydroxyisouric acid anion
def: "The conjugate base of 5-hydroxyisouric acid." []
synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-ol anion" RELATED [ChEBI:]
synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxyisourate" RELATED [ChEBI:]
synonym: "C5H3N4O4" RELATED FORMULA [ChEBI:]
synonym: "OC12NC([O-])=NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTQYPAVLAYVKTK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848
relationship: is_conjugate_base_of CHEBI:18072
is_a: CHEBI:25810

[Term]
id: CHEBI:62585
name: 6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide
def: "A tautomer of urate(1-) in which the negative charge resides on N-1; principal microspecies at pH 7.3." []
synonym: "6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1[n-]c(=O)nc2[nH]c(=O)[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30848
relationship: is_conjugate_base_of CHEBI:62589

[Term]
id: CHEBI:27216
name: urate(2-)
synonym: "urate dianion" RELATED [ChEBI:]
synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25810
relationship: is_conjugate_base_of CHEBI:30848
is_a: CHEBI:46818

[Term]
id: CHEBI:46825
name: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate
def: "An urate(2-) that has formula C5H2N4O3." []
synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27216

[Term]
id: CHEBI:46826
name: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide
def: "An urate(2-) that has formula C5H2N4O3." []
synonym: "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27216
relationship: is_conjugate_base_of CHEBI:46820

[Term]
id: CHEBI:50393
name: warfarin(1-)
def: "An organic anion that has formula C19H15O4." []
synonym: "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:10033

[Term]
id: CHEBI:50525
name: phenolate anion
def: "An organic anion arising from deprotonation of the OH function of a phenol compound." []
synonym: "phenolate anions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:50524
name: catecholate(1-)
def: "A phenolate anion that has formula C6H5O2." []
synonym: "pyrocatechol monoanion" RELATED [ChEBI:]
synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:18135
relationship: is_conjugate_acid_of CHEBI:32402

[Term]
id: CHEBI:32402
name: catecholate(2-)
def: "A phenolate anion that has formula C6H4O2." []
synonym: "catecholate" RELATED [IUPAC:]
synonym: "cat" RELATED [IUPAC:]
synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccccc1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:50524

[Term]
id: CHEBI:50526
name: phenolate
def: "The conjugate base of phenol obtained by deprotonation of the OH group." []
synonym: "Phenoxy ion" RELATED [ChemIDplus:]
synonym: "phenoxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "phenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenol ion" RELATED [ChemIDplus:]
synonym: "C6H5O" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:15882

[Term]
id: CHEBI:52476
name: sodium phenolate
def: "A phenolate that has formula C6H5NaO." []
synonym: "Sodium carbolate" RELATED [ChemIDplus:]
synonym: "Sodium phenate" RELATED [ChemIDplus:]
synonym: "Sodium phenoxide" RELATED [ChemIDplus:]
synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5NaO" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NESLWCLHZZISNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50526

[Term]
id: CHEBI:57703
name: 2-nitrophenolate
def: "The conjugate base of 2-nitrophenol; major apecies at pH 7.3." []
synonym: "2-nitrophenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16260
is_a: CHEBI:50525

[Term]
id: CHEBI:57730
name: 2-hydroxy-4-nitrophenolate
def: "The conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; major product at pH 7.3." []
synonym: "2-hydroxy-4-nitrobenzen-1-olate" RELATED [ChEBI:]
synonym: "4-nitrocatechol-1-ate" RELATED [ChEBI:]
synonym: "2-hydroxy-4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(ccc1[O-])[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:16318

[Term]
id: CHEBI:57917
name: 4-nitrophenolate
def: "Conjugate base of 4-nitrophenol; major species at pH 7.3." []
synonym: "4-nitrophenolate(1-)" RELATED [ChEBI:]
synonym: "p-nitrophenolate ion" RELATED [ChEBI:]
synonym: "p-nitrophenolate" RELATED [ChEBI:]
synonym: "4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-nitrobenzen-1-olate" RELATED [ChEBI:]
synonym: "4-nitrophenolate anion" RELATED [ChEBI:]
synonym: "p-nitrophenolate anion" RELATED [ChEBI:]
synonym: "p-nitrophenolate(1-)" RELATED [ChEBI:]
synonym: "C6H4NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16836
is_a: CHEBI:50525

[Term]
id: CHEBI:57994
name: 2,3,5,6-tetrachlorobenzene-1,4-bis(olate)
def: "Dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3." []
synonym: "tetrachlorohydroquinone(2-)" RELATED [ChEBI:]
synonym: "p-chloranil-bis(olate)" RELATED [ChEBI:]
synonym: "p-chloranil-diolate" RELATED [ChEBI:]
synonym: "2,3,5,6-tetrachlorobenzene-1,4-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-chloranil dianion" RELATED [ChEBI:]
synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17042
is_a: CHEBI:50525

[Term]
id: CHEBI:58046
name: 3,5-dibromo-4-oxidobenzonitrile(1-)
def: "The conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3." []
synonym: "3,5-dibromo-4-oxidobenzonitrile anion" RELATED [ChEBI:]
synonym: "3,5-dibromo-4-oxidobenzonitrile" RELATED [ChEBI:]
synonym: "2,6-dibromo-4-cyanophenolate anion" RELATED [ChEBI:]
synonym: "2,6-dibromo-4-cyanobenzen-1-olate" RELATED [ChEBI:]
synonym: "2,6-dibromo-4-cyanophenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H2Br2NO" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17192
is_a: CHEBI:50525

[Term]
id: CHEBI:58217
name: pentachlorophenolate
def: "A phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3." []
synonym: "2,3,4,5,6-pentachlorobenzen-1-olate" RELATED [ChEBI:]
synonym: "pentachlorophenolate(1-)" RELATED [ChEBI:]
synonym: "pentachlorophenolate" EXACT [ChEBI:]
synonym: "pentachlorophenolate anion" RELATED [ChEBI:]
synonym: "C6Cl5O" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17642
is_a: CHEBI:50525

[Term]
id: CHEBI:38150
name: enterobactin(6-)
def: "A phenolate anion that has formula C30H21N3O15." []
synonym: "ent(6-)" RELATED [ChEBI:]
synonym: "3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H21N3O15" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28855
is_a: CHEBI:50525

[Term]
id: CHEBI:28199
name: ferrienterobactin(3-)
alt_id: CHEBI:4993
alt_id: CHEBI:21133
def: "An iron coordination entity that has formula C30H21FeN3O15." []
synonym: "[Fe(ent)](3-)" RELATED [ChEBI:]
synonym: "{N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe-enterobactin" RELATED [KEGG COMPOUND:]
synonym: "C30H21FeN3O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)N2)c7O5)(Oc2cccc(C(=O)N3)c2O6)Oc14" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGILTSZTOFYVBF-UVJOBNTFSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
relationship: is_conjugate_base_of CHEBI:38151

[Term]
id: CHEBI:61323
name: pratensein(1-)
def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein." []
synonym: "3'-hydroxybiochanin A(1-)" RELATED [ChEBI:]
synonym: "3',5,7-trihydroxy-4'-methoxyisoflavone(1-)" RELATED [ChEBI:]
synonym: "pratensein" RELATED [UniProt:]
synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-hydroxy-biochanin A(1-)" RELATED [ChEBI:]
synonym: "3',5-dihydroxy-4'-methoxyisoflavone-7-olate" RELATED [ChEBI:]
synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:]
synonym: "C16H11O6" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:8359

[Term]
id: CHEBI:61339
name: 5-hydroxypseudobaptigenin(1-)
def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin." []
synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:]
synonym: "5-hydroxypseudobaptigenin" RELATED [UniProt:]
synonym: "5-hydroxy-3',4'-(methylenedioxy)isoflavone-7-olate" RELATED [ChEBI:]
synonym: "5-hydroxypseudobaptigenin anion" RELATED [ChEBI:]
synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H9O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNFXYMBRFDJYCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:61312

[Term]
id: CHEBI:59815
name: 2,3,5,6-tetrachlorophenolate
def: "A phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function." []
synonym: "2,3,5,6-tetrachlorophenolate anion" RELATED [ChEBI:]
synonym: "2,3,5,6-tetrachlorophenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6HCl4O" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52048
is_a: CHEBI:50525

[Term]
id: CHEBI:50539
name: thiolate anion
alt_id: CHEBI:58617
synonym: "thiolate anion" EXACT [ChEBI:]
synonym: "thiolates" RELATED [ChEBI:]
synonym: "thiolate anions" RELATED [ChEBI:]
synonym: "thiolate" RELATED [ChEBI:]
synonym: "[S-][*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:32671
name: iminodimethanethiolate
def: "A thiolate anion that has formula C2H5NS2." []
synonym: "DTN" RELATED [COMe:]
synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)S-CH2-NH-CH2-S(-)" RELATED [ChEBI:]
synonym: "C2H5NS2" RELATED FORMULA [ChEBI:]
synonym: "[S-]CNC[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50539

[Term]
id: CHEBI:61485
name: thiopental(1-)
def: "A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation." []
synonym: "5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentothiobarbital(1-)" RELATED [ChEBI:]
synonym: "thiopentone(1-)" RELATED [ChEBI:]
synonym: "thiopentobarbitone(1-)" RELATED [ChEBI:]
synonym: "C11H17N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50539
relationship: is_conjugate_base_of CHEBI:102166

[Term]
id: CHEBI:50634
name: acetazolamide(1-)
def: "An organic anion that has formula C4H5N4O3S2." []
synonym: "[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N4O3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPCFSEIOYQJRDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:27690

[Term]
id: CHEBI:50647
name: alendronate(1-)
def: "An organic anion that has formula C4H12NO7P2." []
synonym: "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12NO7P2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:2567

[Term]
id: CHEBI:52090
name: methoxide
def: "An ion of formula CH3O(-)." []
synonym: "methoxide ion" RELATED [ChEBI:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
synonym: "C[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O/c1-2/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBTOZLQBSIZIKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:17790

[Term]
id: CHEBI:52092
name: ethoxide
def: "An organic anion that has formula C2H5O." []
synonym: "ethoxy anion" RELATED [ChEBI:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
synonym: "CC[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHFAWKCIHAUFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:16236

[Term]
id: CHEBI:52844
name: ethyl eosin anion
def: "The anionic form of ethyl eosin." []
synonym: "2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H11Br4O5" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQLYYENAJNILOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:25696

[Term]
id: CHEBI:52911
name: sodium green(4-)
def: "The tetracation of sodium green, a fluorescent dye." []
synonym: "sodium green tetraanion" RELATED [ChEBI:]
synonym: "3,3'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[(2,5-dimethoxy-4,1-phenylene)carbamoyl]}bis[6-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium green anion" RELATED [ChEBI:]
synonym: "C68H52Cl4N4O19" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H56Cl4N4O19/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTVJOXUQMSDIAV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:52958
name: calcium green 1(6-)
def: "A cationic xanthene dye-based amide comjugate." []
synonym: "calcium green 1 cation" RELATED [ChEBI:]
synonym: "[{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium green 1 hexacation" RELATED [ChEBI:]
synonym: "C43H27Cl2N3O16" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSQJDHCDTNBIHZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:31624
is_a: CHEBI:25696

[Term]
id: CHEBI:58941
name: cyclic tetrapyrrole anion
def: "An organic anion arising from deprotonation of a cyclic tetrapyrrole compound." []
synonym: "cyclic tetrapyrrole anions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:58416
name: chlorophyll a(1-)
def: "A carbanion arising from deprotonation at the 21-position of chlorophyll a." []
synonym: "C55H71MgN4O5" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18230
is_a: CHEBI:58941

[Term]
id: CHEBI:58632
name: 2,4-divinyl protochlorophyllide a(2-)
def: "Dianion of 2,4-divinyl protochlorophyllide a." []
synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C-]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC([O-])=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H31N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUNIUPXPPBQKSQ-UAVVDGTISA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:30619

[Term]
id: CHEBI:57306
name: protoporphyrin(2-)
def: "The dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups." []
synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15430
is_a: CHEBI:58941

[Term]
id: CHEBI:57307
name: protoporphyrinogen(2-)
def: "Dicarboxylate anion of protoporphyrinogen." []
synonym: "3,3'-(8,13-diethynyl-3,7,12,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-diyl)dipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H38N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHSGPDMIQQYNAX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:15435

[Term]
id: CHEBI:57309
name: coproporphyrinogen III(4-)
def: "Tetracarboxylate anion of coproporphyrinogen III." []
synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:15439

[Term]
id: CHEBI:58686
name: chlorophyllide b(2-)
def: "Dianion of chlorophyllide b." []
synonym: "chlorophyllide b dianion" RELATED [ChEBI:]
synonym: "C35H30MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C=O)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSVKRUWOLPKKOO-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38209
is_a: CHEBI:58941

[Term]
id: CHEBI:58687
name: pheophorbide a(2-)
def: "Dianion of pheophorbide a." []
synonym: "3-[(3S,4S)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-21-id-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H34N4O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXWYEAZHZLZDGM-ZVEVZSNKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38257
is_a: CHEBI:58941

[Term]
id: CHEBI:58688
name: divinyl chlorophyllide a(2-)
synonym: "COC(=O)[C-]1C(=O)c2c(C)c3\\C=C4/N=C(C=c5c(C=C)c(C)c6=CC7=N\\C([C@@H](CCC([O-])=O)[C@@H]7C)=C1/c2n3[Mg]n56)C(C)=C/4C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNSKJTNUDHVNJT-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:38259

[Term]
id: CHEBI:58741
name: 7(1)-hydroxychlorophyllide a(2-)
def: "Dianion of 7(1)-hydroxychlorophyllide a." []
synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CO)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLCXPQHXALJFPR-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48396
is_a: CHEBI:58941

[Term]
id: CHEBI:58742
name: pyropheophorbide a anion
def: "Conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function." []
synonym: "3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H33N4O3" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEGUQQKIFBYXLG-CDIXLCFRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48398
is_a: CHEBI:58941

[Term]
id: CHEBI:58743
name: 13(2)-carboxypyropheophorbide a(2-)
def: "Dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions." []
synonym: "(3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H32N4O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSGTVFFMFUJNOZ-NFFVJZDFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48399
is_a: CHEBI:58941

[Term]
id: CHEBI:58894
name: cob(II)yrinate(6-)
def: "Hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups." []
synonym: "cob(II)yrinate hexaanion" RELATED [ChEBI:]
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato}cobalt(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H52CoN4O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRAQEEAQQLYOBK-OKJGWHJPSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52499
is_a: CHEBI:58941

[Term]
id: CHEBI:60049
name: cobalt-sirohydrochlorin(6-)
def: "Hexaanion of cobalt-sirohydrochlorin having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "cobalt-sirohydrochlorin hexaanion" RELATED [ChEBI:]
synonym: "cobalt-sirohydrochlorin" RELATED [UniProt:]
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobalt(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H36CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDAZHPPNZOKNBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52491
is_a: CHEBI:58941

[Term]
id: CHEBI:60052
name: siroheme(6-)
def: "Hexaanion of siroheme having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." []
synonym: "siroheme hexaanion" RELATED [ChEBI:]
synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(10-)]ferrate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "siroheme" RELATED [UniProt:]
synonym: "C42H36FeN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFCNYIFGYJMWBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30413
relationship: is_conjugate_base_of CHEBI:28599
is_a: CHEBI:58941

[Term]
id: CHEBI:58351
name: sirohydrochlorin(8-)
def: "An octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3." []
synonym: "sirohydrochlorin octaanion" RELATED [ChEBI:]
synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H38N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIZRXMMFRBUML-AHGFGAHVSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18023
is_a: CHEBI:58941

[Term]
id: CHEBI:57942
name: chlorophyllide a(2-)
def: "Dianion of chlorophyllide a arising from removal of the acidic protons from the carboxy group and the position between the two carbonyls on the tetrapyrrole ring system; major species at pH 7.3." []
synonym: "chlorophyllide a dianion" RELATED [ChEBI:]
synonym: "C35H32MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZOAGQOHKWGYKF-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16900
is_a: CHEBI:58941

[Term]
id: CHEBI:61717
name: ferroheme c(2-)
def: "The cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3." []
synonym: "heme c" RELATED [UniProt:]
synonym: "{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2-)" RELATED [ChEBI:]
synonym: "C34H34FeN4O4S2" RELATED FORMULA [ChEBI:]
synonym: "CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-4/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSWPXBWSKQRBRZ-IDTMDVKXSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:60562

[Term]
id: CHEBI:60530
name: ferroheme o(2-)
alt_id: CHEBI:61719
def: "The cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3." []
synonym: "ferroheme o" RELATED [UniProt:]
synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H56FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FISPASSVCDRERW-ARQJTVBPSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:36301

[Term]
id: CHEBI:61720
name: bacteriochlorophyll a(1-)
def: "The cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3." []
synonym: "[methyl (3S,4S,13R,14R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(3-)-kappa4N(23),N(24),N(25),N(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bacteriochlorophyll a" RELATED [UniProt:]
synonym: "C55H73MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOSUYSWYVJFCJO-VMLNTYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:30033

[Term]
id: CHEBI:61715
name: ferroheme a(2-)
def: "The porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3." []
synonym: "heme a" RELATED [UniProt:]
synonym: "[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H54FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGGYGTCPXNDTRV-ONCSLILDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36163
is_a: CHEBI:58941

[Term]
id: CHEBI:62626
name: uroporphyrinogen I(8-)
def: "The cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I." []
synonym: "3,3',3'',3'''-[3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate" RELATED [IUPAC:]
synonym: "uroporphyrinogen I" RELATED [UniProt:]
synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTTNOSKSLATGQB-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28766
is_a: CHEBI:58941

[Term]
id: CHEBI:62631
name: coproporphyrinogen I(4-)
def: "The cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I." []
synonym: "coproporphyrinogen I" RELATED [UniProt:]
synonym: "3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoate" RELATED [IUPAC:]
synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate" RELATED [ChEBI:]
synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28607
is_a: CHEBI:58941

[Term]
id: CHEBI:58945
name: organophosphate oxoanion
def: "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated." []
synonym: "organophosphate oxoanions" RELATED [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:26079

[Term]
id: CHEBI:58946
name: acyl-CoA oxoanion
def: "Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated." []
synonym: "acyl-CoA oxoanions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:58342
name: acyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and  diphosphate OH groups of any acyl-CoA; major species at pH 7.3." []
synonym: "C22H31N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17984
is_a: CHEBI:58946

[Term]
id: CHEBI:61430
name: decanoyl-CoA(4-)
def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA." []
synonym: "decanoyl-CoA" RELATED [UniProt:]
synonym: "decanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "decanoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "decanoyl-coenzyme A(4-)" RELATED [SUBMITTER:]
synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNKJPHSEFDPYDB-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:28493

[Term]
id: CHEBI:58583
name: 4-acetamidobutanoyl-CoA(4-)
def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H41N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEKGDRAHBCQADD-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28684
is_a: CHEBI:58342

[Term]
id: CHEBI:58543
name: cis-dodec-3-enoyl-CoA(4-)
def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEMIVMKTVGRFTD-REDSNERGSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27989
is_a: CHEBI:58342

[Term]
id: CHEBI:58574
name: 4-hydroxybutyryl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3." []
synonym: "GHB-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxybutyryl-CoA tetraanion" RELATED [ChEBI:]
synonym: "gamma-hydroxybutyryl-CoA(4-)" RELATED [ChEBI:]
synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAMBWCGEVIAQBF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28522
is_a: CHEBI:58342

[Term]
id: CHEBI:57375
name: lauroyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3." []
synonym: "lauroyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "dodecanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "lauroyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C33H54N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15521
is_a: CHEBI:58342

[Term]
id: CHEBI:57374
name: cyclohexa-1,5-diene-1-carbonyl-CoA(4-)
def: "Tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHXBZDHPKCDGKN-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15520
is_a: CHEBI:58342

[Term]
id: CHEBI:57373
name: choloyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "choloyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "cholyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "choloyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "cholyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H70N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15519
is_a: CHEBI:58342

[Term]
id: CHEBI:57372
name: caffeoyl-CoA(4-)
def: "Tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "caffeoyl-CoA" RELATED [UniProt:]
synonym: "C30H38N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHRGJMIMHCLHRG-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15518
is_a: CHEBI:58342

[Term]
id: CHEBI:58752
name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)
def: "Tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H76N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-NOMRFMDASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48474
is_a: CHEBI:58342

[Term]
id: CHEBI:58785
name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3." []
synonym: "2,3-dihydroxy-2,3-dihydrobenzoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxy-2,3-dihydrobenzoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C28H38N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZYRZXMIVBMRTC-JKRHTJORSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49178
is_a: CHEBI:58342

[Term]
id: CHEBI:58784
name: 2-hydroxy-3-methylhexadecanoyl-CoA(4-)
def: "Tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H64N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOYKDOHWNYIPQD-MYAUCQMWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49174
is_a: CHEBI:58342

[Term]
id: CHEBI:57369
name: benzoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "benzoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C28H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15515
is_a: CHEBI:58342

[Term]
id: CHEBI:57368
name: arachidonoyl-CoA(4-)
def: "An acyl-CoA(4- arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "arachidonoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "S-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-coenzyme A(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20:4-CoA(4-)" RELATED [ChEBI:]
synonym: "arachidonyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C41H62N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDEPVTUUCBFJIW-YQVDHACTSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15514
is_a: CHEBI:58342

[Term]
id: CHEBI:57367
name: acryloyl-CoA(4-)
def: "Tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H34N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POODSGUMUCVRTR-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15513
is_a: CHEBI:58342

[Term]
id: CHEBI:57363
name: gamma-linolenoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA." []
synonym: "(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamolenoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "gamma-linolenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "GLA-CoA(4-)" RELATED [ChEBI:]
synonym: "C39H60N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15508
is_a: CHEBI:58342

[Term]
id: CHEBI:57361
name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-)
def: "Tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBCJUEJWJADAGR-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15505
is_a: CHEBI:58342

[Term]
id: CHEBI:57357
name: 5-hydroxypentanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxypentanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "omega-hydroxypentanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "5-hydroxyvaleryl-CoA(4-)" RELATED [ChEBI:]
synonym: "5-hydroxypentanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMSWDUXCNHIVFP-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15501
is_a: CHEBI:58342

[Term]
id: CHEBI:57356
name: 4-hydroxybenzoyl-CoA(4-)
def: "Tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15500
is_a: CHEBI:58342

[Term]
id: CHEBI:57355
name: 4-coumaroyl-CoA(4-)
def: "Tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "4-coumaroyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMZOKBALNZWDKI-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15499
is_a: CHEBI:58342

[Term]
id: CHEBI:57354
name: 4-chlorobenzoyl-CoA(4-)
def: "Tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H35ClN7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEPSOKCZMQPCBI-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15498
is_a: CHEBI:58342

[Term]
id: CHEBI:57351
name: 4,8,12-trimethyltridecanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 4,8,12-trimethyltridecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "4,8,12-trimethyltridecanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,8,12-trimethyltridecanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYUOZFCHODHLHG-LEJRVOBCSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15495
is_a: CHEBI:58342

[Term]
id: CHEBI:57349
name: 3-oxopalmitoyl-CoA(4-)
synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15491
is_a: CHEBI:58342

[Term]
id: CHEBI:57345
name: isovaleryl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "isopentanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3-methylbutanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "isopentanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "isovaleryl-CoA tetraanion" RELATED [ChEBI:]
synonym: "isovaleryl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYVZIWWBJMYRCD-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15487
is_a: CHEBI:58342

[Term]
id: CHEBI:57344
name: 3-methylbut-2-enoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3-methylbut-2-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbut-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15486
is_a: CHEBI:58342

[Term]
id: CHEBI:57342
name: 3-hydroxybenzoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3-hydroxybenzoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxybenzoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTBCMZVWWNFUFR-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15484
is_a: CHEBI:58342

[Term]
id: CHEBI:57340
name: 3-hydroxy-2-methylpropanoyl-CoA(4-)
def: "Tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-MIZDRFBCSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15481
is_a: CHEBI:58342

[Term]
id: CHEBI:57338
name: isobutyryl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "isobutyryl-CoA tetraanion" RELATED [ChEBI:]
synonym: "isobutyryl-CoA" RELATED [UniProt:]
synonym: "2-methylpropionyl-CoA(4-)" RELATED [ChEBI:]
synonym: "isobutyryl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "S-(2-methylpropanoyl)-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15479
is_a: CHEBI:58342

[Term]
id: CHEBI:57336
name: 2-methylbutanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "2-methylbutanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylbutyryl-CoA(4-)" RELATED [ChEBI:]
synonym: "2-methylbutanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYNVNYDEQMMNMZ-XGXNYEOVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15477
is_a: CHEBI:58342

[Term]
id: CHEBI:57335
name: 2-methylacetoacetyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "2-methylacetoacetyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylacetoacetyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C26H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15476
is_a: CHEBI:58342

[Term]
id: CHEBI:57334
name: 2-hydroxyphytanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2-hydroxyphytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "alpha-hydroxyphytanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "2-hydroxyphytanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H70N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15475
is_a: CHEBI:58342

[Term]
id: CHEBI:57333
name: 2-furoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "2-furoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "2-furoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "2-furylformyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H34N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIKOXWXMCPEVLL-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15474
is_a: CHEBI:58342

[Term]
id: CHEBI:57332
name: crotonoyl-CoA(4-)
def: "Tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "(E)-but-2-enoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-PAXLJYGASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15473
is_a: CHEBI:58342

[Term]
id: CHEBI:57331
name: anthraniloyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "anthranilyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "anthraniloyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "2-aminobenzoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "anthranilyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "anthranilyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H37N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLURBJBQJZCJHJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15472
is_a: CHEBI:58342

[Term]
id: CHEBI:57330
name: trans-dodec-2-enoyl-CoA(4-)
def: "Tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15471
is_a: CHEBI:58342

[Term]
id: CHEBI:57329
name: 2,4-dichlorobenzoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "2,4-dichlorobenzoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "2,4-dichlorobenzoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H34Cl2N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBVYUVNTXZVQRL-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15470
is_a: CHEBI:58342

[Term]
id: CHEBI:57325
name: (E,E)-piperonyl-CoA(4-)
def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H40N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEVZCNXLEOONCV-TZKXQVKESA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15464
is_a: CHEBI:58342

[Term]
id: CHEBI:58677
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(25R)-THCA-CoA(4-)" RELATED [ChEBI:]
synonym: "(25R)-3,7,12-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C48H76N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-FJWDCHQMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37642
is_a: CHEBI:58342
is_a: CHEBI:63001

[Term]
id: CHEBI:58669
name: but-2-enoyl-CoA(4-)
def: "Tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "but-2-enoyl-CoA" RELATED [UniProt:]
synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36926
is_a: CHEBI:58342

[Term]
id: CHEBI:57323
name: cis-tetradec-11-enoyl-CoA(4-)
def: "Tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-UQEDNJKXSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15461
is_a: CHEBI:58342

[Term]
id: CHEBI:57316
name: (S)-3-hydroxybutanoyl-CoA(4-)
def: "Tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-VKBDFPRVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15453
is_a: CHEBI:58342

[Term]
id: CHEBI:57315
name: (R)-3-hydroxybutanoyl-CoA(4-)
def: "Tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-WZZMXTMRSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15452
is_a: CHEBI:58342

[Term]
id: CHEBI:57312
name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEKYNTFSOBAABV-LQUDNSJZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15449
is_a: CHEBI:58342

[Term]
id: CHEBI:57311
name: (1-hydroxycyclohexyl)acetyl-CoA(4-)
def: "Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H44N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWNCFVRYBIYOCK-SVHODSNWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15448
is_a: CHEBI:58342

[Term]
id: CHEBI:57291
name: 3-oxopristanoyl-CoA(4-)
def: "Tetraanion of 3-oxopristanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H66N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQFYRDGBRBDQQG-SVFBWJQPSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15371
is_a: CHEBI:58342

[Term]
id: CHEBI:57288
name: acetyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "acetyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "acetyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AcCoA(4-)" RELATED [ChEBI:]
synonym: "C23H34N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15351
is_a: CHEBI:58342

[Term]
id: CHEBI:57286
name: acetoacetyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of acetoacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetoacetyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "acetoacetyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C25H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15345
is_a: CHEBI:58342

[Term]
id: CHEBI:57276
name: feruloyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "4-hydroxy-3-methoxycinnamoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "feruloyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "feruloyl-CoA" RELATED [UniProt:]
synonym: "feruloyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C31H40N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14261
is_a: CHEBI:58342

[Term]
id: CHEBI:57271
name: indol-3-ylacetyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "indol-3-ylacetyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "indol-3-ylacetyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(indol-3-ylacetyl)-CoA(4-)" RELATED [ChEBI:]
synonym: "C31H39N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXOGUAPLOCTRFO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12755
is_a: CHEBI:58342

[Term]
id: CHEBI:57254
name: (R)-phenyllactoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-phenyllactoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "(R)-phenyllactoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(R)-3-phenyllactyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C30H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKMUDVUPQINOSF-NHZRKUKBSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11010
is_a: CHEBI:58342

[Term]
id: CHEBI:58630
name: N-methylanthraniloyl-CoA(4-)
def: "An acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "N-methylanthraniloyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "N-methylanthraniloyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2-aminobenzoyl)-CoA(4-)" RELATED [ChEBI:]
synonym: "C29H39N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYCZFHXLKCLDQL-SXQYHYLKSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30305
is_a: CHEBI:58342

[Term]
id: CHEBI:57252
name: (E)-cinnamoyl-CoA(4-)
def: "Tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-KZKUDURGSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10956
is_a: CHEBI:58342

[Term]
id: CHEBI:57396
name: vinylacetyl-CoA(4-)
def: "Tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UATIGEHITDTAGF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15543
is_a: CHEBI:58342

[Term]
id: CHEBI:57395
name: thiophene-2-carbonyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "thiophene-2-carbonyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "thiophene-2-carbonyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H34N7O17P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APTYNAZODMUFPO-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15542
is_a: CHEBI:58342

[Term]
id: CHEBI:57394
name: stearoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA." []
synonym: "stearoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stearoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "stearoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIARJEKBADXQJG-LFZQUHGESA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15541
is_a: CHEBI:58342

[Term]
id: CHEBI:57393
name: sinapoyl-CoA(4-)
def: "Tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H42N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15540
is_a: CHEBI:58342

[Term]
id: CHEBI:57392
name: propionyl-CoA(4-)
def: "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAQREVBBADEHPA-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15539
is_a: CHEBI:58342

[Term]
id: CHEBI:57391
name: phytanoyl-CoA(4-)
def: "Tetraanion of phytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRJQGHHZMSOUEN-ZJGVPSKGSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15538
is_a: CHEBI:58342

[Term]
id: CHEBI:57390
name: phenylacetyl-CoA(4-)
def: "Tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15537
is_a: CHEBI:58342

[Term]
id: CHEBI:57389
name: pentanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "S-valeryl-CoA(4-)" RELATED [ChEBI:]
synonym: "pentanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "valeryl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "S-valeryl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "valeryl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXUATCUKICAIOA-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15536
is_a: CHEBI:58342

[Term]
id: CHEBI:57387
name: oleoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA." []
synonym: "cis-9-octadecenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-enoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-9-octadecenoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "oleoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-enoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDUHQPOXLUAVEE-BPMMELMSSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15534
is_a: CHEBI:58342

[Term]
id: CHEBI:57386
name: octanoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "octanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "capryloyl-CoA(4-)" RELATED [ChEBI:]
synonym: "capryloyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "capryloyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "octanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQMZYOXOBSXMII-CECATXLMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15533
is_a: CHEBI:58342

[Term]
id: CHEBI:57385
name: myristoyl-CoA(4-)
def: "An acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "tetradecanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "myristoyl-CoA tetraanioni" RELATED [ChEBI:]
synonym: "tetradecanoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myristoyl-coenzyme tetraanion" RELATED [ChEBI:]
synonym: "C35H58N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUAFKXOFBZQTQE-QSGBVPJFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15532
is_a: CHEBI:58342

[Term]
id: CHEBI:57383
name: linoleoyl-CoA(4-)
def: "Tetraanion of linoleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H62N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECLLIMZHNYFCK-RRNJGNTNSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15530
is_a: CHEBI:58342

[Term]
id: CHEBI:57382
name: lactoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "lactoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxypropanoyl CoA(4-)" RELATED [ChEBI:]
synonym: "2-hydroxypropanoyl CoA(4-)" RELATED [ChEBI:]
synonym: "lactoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIWKEBOLLIEAIL-FBMOWMAESA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15529
is_a: CHEBI:58342

[Term]
id: CHEBI:57380
name: eicosanoyl-CoA(4-)
def: "Tetraanion of eicosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "icosanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYLSVNBJLYCSSW-IBYUJNRCSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15527
is_a: CHEBI:58342

[Term]
id: CHEBI:57379
name: palmitoyl-CoA(4-)
def: "Tetraanion of palmitoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitoyl-CoA" RELATED [UniProt:]
synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15525
is_a: CHEBI:58342

[Term]
id: CHEBI:57377
name: geranoyl-CoA(4-)
def: "Tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWLPCGPDGSQPGT-WJGFBNMQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15523
is_a: CHEBI:58342

[Term]
id: CHEBI:57376
name: formyl-CoA(4-)
def: "Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXMOKYXNAPLNCW-GORZOVPNSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15522
is_a: CHEBI:58342

[Term]
id: CHEBI:57324
name: cinnamoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3-phenylacrylyl-CoA(4-)" RELATED [ChEBI:]
synonym: "cinnamoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "beta-phenylacrylyl-CoA(4-)" RELATED [ChEBI:]
synonym: "benzylideneacetyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnamoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15463
is_a: CHEBI:58342

[Term]
id: CHEBI:58787
name: cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)
def: "Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTYJHFRYROLBDM-YINSCCIPSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49180
is_a: CHEBI:58342

[Term]
id: CHEBI:57371
name: butyryl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "butyryl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "butyryl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRFNGMNYKDXRTN-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15517
is_a: CHEBI:58342

[Term]
id: CHEBI:57370
name: biotinyl-CoA(4-)
def: "Tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H46N9O18P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNMONPKUDXWVKE-OLABLILRSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15516
is_a: CHEBI:58342

[Term]
id: CHEBI:57322
name: trans-tetradec-11-enoyl-CoA(4-)
def: "Tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-XNKJMYHLSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15460
is_a: CHEBI:58342

[Term]
id: CHEBI:58036
name: trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-)
def: "The tetraanion of a trans,trans-2,3,4,5-tetradehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anion" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anions" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C26H35N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17157
is_a: CHEBI:58342

[Term]
id: CHEBI:62243
name: trans,trans-octa-2,4-dienoyl-CoA(4-)
def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3." []
synonym: "(E,E)-octa-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8) (4-)" RELATED [SUBMITTER:]
synonym: "trans-Delta(2),trans-Delta(4)-octadienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "(2E,4E)-octa-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C29H42N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOQIPZYVEOMJGX-FPWOLYQWSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58036
relationship: is_conjugate_base_of CHEBI:62408

[Term]
id: CHEBI:62244
name: trans,trans-deca-2,4-dienoyl-CoA(4-)
def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3." []
synonym: "(E,E)-deca-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "(2E,4E)-deca-2,4-dienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "trans-Delta(2),trans-Delta(4)-decadienoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA (C10) (4-)" RELATED [SUBMITTER:]
synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASAKYLWSRDQOH-PPQZQFPZSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58036
relationship: is_conjugate_base_of CHEBI:62409

[Term]
id: CHEBI:58410
name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)
def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3." []
synonym: "C28H39N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNGNJOBQFRZLRY-TYHXJLICSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18206
is_a: CHEBI:58342

[Term]
id: CHEBI:58507
name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C48H74N7O21P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWLXQJGPNLCTLM-YFXOTMPNSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27379
is_a: CHEBI:58342

[Term]
id: CHEBI:58903
name: Delta(11)-acyl-CoA(4-)
def: "Any Delta(11)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." []
synonym: "Delta(11)-acyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "Delta(11)-acyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C33H51N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52831
is_a: CHEBI:58342

[Term]
id: CHEBI:58521
name: trans-3-enoyl-CoA(4-)
def: "Any trans-3-enoyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." []
synonym: "C25H35N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27700
is_a: CHEBI:58342

[Term]
id: CHEBI:61526
name: (E)-hexadec-2-enoyl-CoA(4-)
def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3." []
synonym: "trans-C16:1 n-14-CoA" RELATED [ChEBI:]
synonym: "(E)-C16:1 n-14-CoA" RELATED [ChEBI:]
synonym: "(E)-hexadec-2-enoyl-CoA" RELATED [UniProt:]
synonym: "trans-hexadec-2-enoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "trans-2-hexadecenoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "(E)-hexadec-2-enoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "trans-2-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "(E)-hexadec-2-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "trans-2-hexadecenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(E)-hexadec-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28935
is_a: CHEBI:58342

[Term]
id: CHEBI:61540
name: palmitoleoyl-CoA(4-)
def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA." []
synonym: "16:1-delta9-CoA(4-)" RELATED [SUBMITTER:]
synonym: "(Z)-hexadec-9-enoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "palmitoleyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "9Z-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "palmitoleoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(Z)-hexadec-9-enoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "(Z)-hexadec-9-enoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "cis-9-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "palmitoleoyl-CoA" RELATED [UniProt:]
synonym: "(Z)-hexadec-9-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYOCCWNZAOZTL-MDMKAECGSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:53152

[Term]
id: CHEBI:61623
name: fluoroacetyl-CoA(4-)
def: "An acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3." []
synonym: "fluoroacetyl-CoA" RELATED [UniProt:]
synonym: "C23H33FN7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:61646

[Term]
id: CHEBI:58856
name: trans-2,3-didehydroacyl-CoA(4-)
def: "Any trans-2,3-didehydroacyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." []
synonym: "trans-2,3-didehydroacyl-CoA" RELATED [UniProt:]
synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50998
is_a: CHEBI:58342

[Term]
id: CHEBI:62242
name: trans-oct-2-enoyl-CoA(4-)
def: "A trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3." []
synonym: "(2E)-octenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "trans-2-octenoyl-coenzyme A(4-)" RELATED [SUBMITTER:]
synonym: "trans-oct-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(2E)-octenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "trans-2,3-didehydroacyl-CoA (C8)(4-)" RELATED [SUBMITTER:]
synonym: "trans-oct-2-enoyl-CoA" RELATED [UniProt:]
synonym: "C29H44N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPSDNAXXKWVYIY-NTLMCJQISA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58856
relationship: is_conjugate_base_of CHEBI:27537

[Term]
id: CHEBI:61406
name: trans-dec-2-enoyl-CoA(4-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3." []
synonym: "trans-dec-2-enoyl-CoA" RELATED [UniProt:]
synonym: "trans-2,3-didehydroacyl-CoA (C10)(4-)" RELATED [ChEBI:]
synonym: "trans-dec-2-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "trans-2-decenoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "trans-2-decenoyl-coenzyme A(4-)" RELATED [SUBMITTER:]
synonym: "C31H48N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGNBGCRQQFMNBM-YJHHLLFWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10723
is_a: CHEBI:58856

[Term]
id: CHEBI:58904
name: Delta(12)-acyl-CoA(4-)
def: "Any Delta(12)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." []
synonym: "C34H53N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52832
is_a: CHEBI:58342

[Term]
id: CHEBI:58528
name: 3-hydroxypropanoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BERBFZCUSMQABM-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27762
is_a: CHEBI:58342

[Term]
id: CHEBI:57347
name: 3-oxoacyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of a 3-oxoacyl-CoA compound." []
synonym: "C24H33N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15489
is_a: CHEBI:58342

[Term]
id: CHEBI:57319
name: (R)-3-hydroxyacyl-CoA(4-)
def: "The tetraanion of an (R)-3-hydroxyacyl-CoA compound." []
synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15456
is_a: CHEBI:58342

[Term]
id: CHEBI:57318
name: (S)-3-hydroxyacyl-CoA(4-)
def: "The tetraanion of an (S)-3-hydroxyacyl-CoA compound." []
synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15455
is_a: CHEBI:58342

[Term]
id: CHEBI:57314
name: (2S)-2-methylacyl-CoA(4-)
def: "The tetraanion of a (2S)-2-methylacyl-CoA compound." []
synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15451
is_a: CHEBI:58342

[Term]
id: CHEBI:57313
name: (2R)-2-methylacyl-CoA(4-)
def: "The tetraanion of a (2R)-2-methylacyl-CoA compound." []
synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15450
is_a: CHEBI:58342

[Term]
id: CHEBI:61405
name: trans-tetradec-2-enoyl-CoA(4-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3." []
synonym: "trans-tetradec-2-enoyl-CoA" RELATED [UniProt:]
synonym: "trans-tetradec-2-enoyl-coenzyme A(4-)" RELATED [SUBMITTER:]
synonym: "trans-2-tetradecenoyl-coenzyme A tetraanion" RELATED [ChEBI:]
synonym: "trans-tetradec-2-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBCVYCOKMMMWLX-YYMFEJJQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27721
is_a: CHEBI:58342

[Term]
id: CHEBI:58783
name: 2-hydroxy-3-methylacyl-CoA(4-)
def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of any 2-hydroxy-3-methylacyl-CoA." []
synonym: "2-OH-3-Me-acyl-CoA(4-)" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C25H37N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49173
is_a: CHEBI:58342

[Term]
id: CHEBI:58004
name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)
def: "Tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." []
synonym: "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H42N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDNPOBCYTJKZSD-XWQDBIPASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17068
is_a: CHEBI:58342

[Term]
id: CHEBI:59879
name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)
def: "Tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA" RELATED [UniProt:]
synonym: "C48H74N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVDPWQVOSKJUES-JMOYVIBVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52432
is_a: CHEBI:58342

[Term]
id: CHEBI:59807
name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)
def: "Tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups." []
synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C48H76N7O21P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXHZOQNODUPJKC-MTLGCJAASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52050
is_a: CHEBI:58342

[Term]
id: CHEBI:57260
name: 2-methylbut-2-enoyl-CoA(4-)
def: "Tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups." []
synonym: "2-methylbut-2-enoyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11614
is_a: CHEBI:58342

[Term]
id: CHEBI:57337
name: 2-methylcrotonoyl-CoA(4-)
def: "Tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylcrotonoyl-CoA" RELATED [UniProt:]
synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15478
is_a: CHEBI:57260

[Term]
id: CHEBI:60015
name: 2,3-dehydroacyl-CoA(4-)
def: "Tetraanion of 2,3-dehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." []
synonym: "2,3-dehydroacyl-CoA" RELATED [UniProt:]
synonym: "2,3-dehydroacyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15469
is_a: CHEBI:58342

[Term]
id: CHEBI:58897
name: 1,4-dihydroxy-2-naphthoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "1,4-dihydroxy-2-naphthoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "1,4-dihydroxy-2-naphthoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H38N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYTINLGPKDJURZ-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52668
is_a: CHEBI:58342

[Term]
id: CHEBI:58811
name: phenylglyoxylyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "phenylglyoxylyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylglyoxylyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "C29H36N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FISPFQWSJIRGHD-SVHODSNWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50117
is_a: CHEBI:58342

[Term]
id: CHEBI:58810
name: deoxycholoyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycholyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "deoxycholoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "deoxycholyl-CoA(4-)" RELATED [ChEBI:]
synonym: "deoxycholoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C45H70N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTGXPYMXYISPEB-SIQRDODDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50111
is_a: CHEBI:58342

[Term]
id: CHEBI:58801
name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "C28H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDXKTBIXZUTNGC-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49261
is_a: CHEBI:58342

[Term]
id: CHEBI:61968
name: cis-tetradec-3-enoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3." []
synonym: "(Z)-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "n-C14:1CoA" RELATED [ChEBI:]
synonym: "(Z)-tetradec-3-enoyl-CoA" RELATED [ChEBI:]
synonym: "cis-tetradec-3-enoyl-CoA" RELATED [UniProt:]
synonym: "cis-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "tetradecenoyl-CoA" RELATED [ChEBI:]
synonym: "(Z)-tetradec-3-enoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "cis-tetradec-3-enoyl-CoA" RELATED [ChEBI:]
synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSOCUKXLUZQJHU-AOVQAXKGSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:62014

[Term]
id: CHEBI:62075
name: (S)-3-hydroxyhexanoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3." []
synonym: "(S)-3-hydroxyhexanoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(S)-3-hydroxyhexanoyl-CoA" RELATED [UniProt:]
synonym: "3-OH-hexanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "3-hydroxyhexanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "OH-hexanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAAHKRMGOFIORX-IKTBLOROSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28276
is_a: CHEBI:58342

[Term]
id: CHEBI:62077
name: trans-hex-2-enoyl-CoA(4-)
def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3." []
synonym: "(2E)-hexenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "trans-hex-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "(2E)-hexenoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "trans-hex-2-enoyl-CoA" RELATED [UniProt:]
synonym: "hexenoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "C27H40N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINXHIBNZUUIMR-IXUYQXAASA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28706
is_a: CHEBI:58342

[Term]
id: CHEBI:62614
name: (S)-3-hydroxytetradecanoyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3." []
synonym: "(S)-3-hydroxytetradecanoyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H58N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXBHKMHNDGRDCZ-STLSENOWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27466
is_a: CHEBI:58342

[Term]
id: CHEBI:62558
name: (S)-3-hydroxylauroyl-CoA(4-)
def: "Tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." []
synonym: "(S)-3-Hydroxydodecanoyl-CoA (4-)" RELATED [SUBMITTER:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxydodecanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "(S)-3-hydroxylauroyl-CoA" RELATED [UniProt:]
synonym: "C33H54N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJFLXRCJWPKGKJ-LXIXEQKWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27668
is_a: CHEBI:58342

[Term]
id: CHEBI:62611
name: (S)-3-hydroxyisobutyryl-CoA(4-)
def: "An acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3." []
synonym: "(S)-3-hydroxyisobutanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-)" RELATED [SUBMITTER:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxyisobutyryl-CoA" RELATED [UniProt:]
synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-UQCJFRAESA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28259
is_a: CHEBI:58342

[Term]
id: CHEBI:62613
name: (S)-3-hydroxypalmitoyl-CoA(4-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxypalmitoyl-CoA" RELATED [UniProt:]
synonym: "(SS)-3-hydroxyhexadecanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "C37H62N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEHLMTDDPWDRDR-BCIKBWLNSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27402
is_a: CHEBI:58342

[Term]
id: CHEBI:62615
name: 3-oxolauroyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3." []
synonym: "3-oxolauroyl-CoA" RELATED [UniProt:]
synonym: "3-oxododecanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H52N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQANBZHVWIDNQZ-GMHMEAMDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27868
is_a: CHEBI:58342

[Term]
id: CHEBI:62616
name: (S)-3-hydroxydecanoyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3." []
synonym: "(S)-3-hydroxydecanoyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H50N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIVSMYZAMUNFKZ-PNPVFPMQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28325
is_a: CHEBI:58342

[Term]
id: CHEBI:62617
name: (S)-3-hydroxyoctanoyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxycapryloyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "(S)-3-hydroxyoctanoyl-CoA" RELATED [UniProt:]
synonym: "C29H46N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATVGTMKWKDUCMS-OTOYJEMWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28632
is_a: CHEBI:58342

[Term]
id: CHEBI:62619
name: 3-oxooctanoyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3." []
synonym: "3-ketooctanoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxooctanoyl-CoA" RELATED [UniProt:]
synonym: "C29H44N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPIVBCGRGVNDDT-CECATXLMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28264
is_a: CHEBI:58342

[Term]
id: CHEBI:62620
name: hexanoyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3." []
synonym: "hexanoyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caproyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "hexanoyl-coenzyme A" RELATED [MetaCyc:]
synonym: "C27H42N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEXFMSFODMQEPE-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27540
is_a: CHEBI:58342

[Term]
id: CHEBI:63001
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
def: "An acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3,7,12-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "THCA-CoA(4-)" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "C48H76N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:15493

[Term]
id: CHEBI:63252
name: 2-oxepin-2(3H)-ylideneacetyl-CoA(4-)
def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3." []
synonym: "oxepin-CoA(4-)" RELATED [ChEBI:]
synonym: "2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion" RELATED [ChEBI:]
synonym: "oxepin-CoA tetraanion" RELATED [ChEBI:]
synonym: "C29H38N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQZCWPBSHHYCMM-BETJHJQZSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:63251

[Term]
id: CHEBI:63257
name: 3,8-dioxooct-5-enoyl-CoA(4-)
synonym: "[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGQIZWAZKPGNV-CECATXLMSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58342
relationship: is_conjugate_base_of CHEBI:63256

[Term]
id: CHEBI:58519
name: (E)-2-benzylidenesuccinyl-CoA(5-)
def: "Pentaanion of (E)-2-benzylidenesuccinyl-CoA." []
synonym: "C32H39N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC([O-])=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIZCKPNGZPENDV-RUCZCKOISA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:27639

[Term]
id: CHEBI:57253
name: (R)-2-benzylsuccinyl-CoA(5-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-benzylsuccinyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "C32H41N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-PDQACDDGSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10970
is_a: CHEBI:58946

[Term]
id: CHEBI:57292
name: succinyl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(3-carboxy-propionyl)-CoA(5-)" RELATED [ChEBI:]
synonym: "succinyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "succinyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "S-(hydrogen succinyl)CoA(5-)" RELATED [ChEBI:]
synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNOYUJKHFWYWIR-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15380

[Term]
id: CHEBI:57320
name: citramalyl-CoA(5-)
def: "Pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-NOUMMWROSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15457

[Term]
id: CHEBI:57321
name: (3S)-citryl-CoA(6-)
def: "Hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H36N7O22P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHVFHZGGMJDGGZ-OZHIPCIHSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15459
is_a: CHEBI:58946

[Term]
id: CHEBI:58668
name: (3S)-citramalyl-CoA(5-)
def: "Pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-XBVYHAPZSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:36882

[Term]
id: CHEBI:57326
name: (R)-methylmalonyl-CoA(5-)
def: "Pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-AGCMQPJKSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15465
is_a: CHEBI:58946

[Term]
id: CHEBI:57327
name: (S)-methylmalonyl-CoA(5-)
def: "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-IBNUZSNCSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15466
is_a: CHEBI:58946

[Term]
id: CHEBI:57339
name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-)
synonym: "CC(C)=CCC\\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVEJAKPMABGOEE-JQQGIELXSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15480

[Term]
id: CHEBI:57341
name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-)
def: "Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H47N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATTJZXQHBIJXLV-AWVQIHIZSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15483
is_a: CHEBI:58946

[Term]
id: CHEBI:57343
name: 3-hydroxypimeloyl-CoA(5-)
def: "Pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:]
synonym: "C28H41N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGEBXBQECGWCRH-JXUSAFQPSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15485
is_a: CHEBI:58946

[Term]
id: CHEBI:57346
name: trans-3-methylglutaconyl-CoA(5-)
def: "Pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMMFWDHIXCPOHZ-XRYKKJIBSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15488
is_a: CHEBI:58946

[Term]
id: CHEBI:57348
name: 3-oxoadipyl-CoA(5-)
def: "Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H37N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKKKAAPGXHWXOO-BIEWRJSYSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15490
is_a: CHEBI:58946

[Term]
id: CHEBI:57350
name: 3-oxopimeloyl-CoA(5-)
def: "Pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H39N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJXFOFKTZDJLMQ-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15492
is_a: CHEBI:58946

[Term]
id: CHEBI:57352
name: 4-aminobutanoyl-CoA(3-)
def: "A triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA." []
synonym: "4-aminobutanoyl-CoA trianion" RELATED [ChEBI:]
synonym: "4-aminobutanoyl-coenzyme A(3-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHFBTTVZSVBPFP-CITAKDKDSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15496
is_a: CHEBI:58946

[Term]
id: CHEBI:57353
name: trans-4-carboxybut-2-enoyl-CoA(5-)
def: "Pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URTLOTISFJPPOU-DEGQQWIJSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15497
is_a: CHEBI:58946

[Term]
id: CHEBI:57358
name: 5-hydroxythiophene-2-carbonyl-CoA(5-)
def: "Pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-oxidothiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H33N7O18P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVBINDTXSDBAEW-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15502

[Term]
id: CHEBI:57359
name: 2,3-didehydropimeloyl-CoA(5-)
def: "Pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-didehydropimeloyl-CoA" RELATED [UniProt:]
synonym: "C28H39N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLSPXYVUFSDGNY-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15503
is_a: CHEBI:58946

[Term]
id: CHEBI:57360
name: pimeloyl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "pimeloyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(7-hydroxy-7-oxoheptanoyl)-CoA(5-)" RELATED [ChEBI:]
synonym: "pimelyl-CoA(5-)" RELATED [ChEBI:]
synonym: "pimeloyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "C28H41N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYCRXMTYUZDUGA-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15504
is_a: CHEBI:58946

[Term]
id: CHEBI:57362
name: beta-alanyl-CoA(3-)
def: "An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA." []
synonym: "3-aminopropionyl-CoA(3-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-beta-Ala-CoA(3-)" RELATED [ChEBI:]
synonym: "beta-Ala-CoA(3-)" RELATED [ChEBI:]
synonym: "beta-alanyl-CoA trianion" RELATED [ChEBI:]
synonym: "S-beta-alanyl-CoA(3-)" RELATED [ChEBI:]
synonym: "beta-alanyl-coenzyme A(3-)" RELATED [ChEBI:]
synonym: "C24H38N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUWSXZUPLIXLGD-IEXPHMLFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15507

[Term]
id: CHEBI:57364
name: 2-succinylbenzoyl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of 2-succinylbenzoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "2-succinylbenzoyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "2-succinylbenzoyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H39N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVOVYFCDODUXLY-HSJNEKGZSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15509
is_a: CHEBI:58946

[Term]
id: CHEBI:57365
name: 5-hydroxy-2-furoyl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-oxidofuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H33N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDJHMFITFRNMIE-CITAKDKDSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15510
is_a: CHEBI:58946

[Term]
id: CHEBI:57366
name: L-3-aminobutanoyl-CoA(3-)
def: "An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-aminobutanoyl-coenzyme A(3-)" RELATED [ChEBI:]
synonym: "L-3-aminobutanoyl-CoA trianion" RELATED [ChEBI:]
synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15512
is_a: CHEBI:58946

[Term]
id: CHEBI:58786
name: cis-3,4-didehydroadipoyl-CoA(5-)
def: "Pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYSXESTVCZRDBA-LNGKRSAJSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49179
is_a: CHEBI:58946

[Term]
id: CHEBI:57378
name: glutaryl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "glutaryl-CoA pentaanion" RELATED [ChEBI:]
synonym: "4-carboxylatobutanoyl-CoA(5-)" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutaryl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYKWLIJQEHRDNH-CKRMAKSASA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15524
is_a: CHEBI:58946

[Term]
id: CHEBI:57381
name: itaconyl-CoA(5-)
def: "Pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15528

[Term]
id: CHEBI:57384
name: malonyl-CoA(5-)
def: "Pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H33N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTYOQGRJFJAKNA-DVVLENMVSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15531
is_a: CHEBI:58946

[Term]
id: CHEBI:57388
name: oxalyl-CoA(5-)
def: "An acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
synonym: "oxalyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "oxalyl-coenzyme A(5-)" RELATED [ChEBI:]
synonym: "C23H31N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVXMZFTWJVBUHP-IBOSZNHHSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15535

[Term]
id: CHEBI:59916
name: methylmalonyl-CoA(5-)
def: "Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3." []
synonym: "methylmalonyl-CoA" RELATED [UniProt:]
synonym: "methylmalonyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16625
is_a: CHEBI:58946

[Term]
id: CHEBI:60932
name: (R)-carnitinyl-CoA(3-)
def: "An acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups." []
synonym: "L-carnitinyl-CoA(3-)" RELATED [SUBMITTER:]
synonym: "(R)-carnitinyl-CoA" RELATED [UniProt:]
synonym: "R-carnitinyl-CoA(3-)" RELATED [ChEBI:]
synonym: "C28H46N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBRISSLDTUHWKG-PVMHLSDZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:41482

[Term]
id: CHEBI:60933
name: (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-)
def: "An acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3." []
synonym: "crotonobetainyl-CoA" RELATED [UniProt:]
synonym: "crotonobetainyl-CoA(3-)" RELATED [ChEBI:]
synonym: "(E)-4-(trimethylammonio)but-2-enoyl-CoA trianion" RELATED [ChEBI:]
synonym: "crotonobetainyl-coenzyme A trianion" RELATED [ChEBI:]
synonym: "crotonobetainyl-CoA trianion" RELATED [ChEBI:]
synonym: "crotonobetainyl-coenzyme A(3-)" RELATED [ChEBI:]
synonym: "C28H44N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAUPBDVHJXXZGW-HXPULJKESA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:61123

[Term]
id: CHEBI:61513
name: gamma-butyrobetainyl-CoA(3-)
def: "A triply-charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA." []
synonym: "gamma-butyrobetaine-CoA" RELATED [SUBMITTER:]
synonym: "gamma-butyrobetainyl-CoA" RELATED [UniProt:]
synonym: "gamma-butyrobetainyl-CoA trianion" RELATED [ChEBI:]
synonym: "C28H46N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMRRBGWSPTAEJ-SVHODSNWSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:61517

[Term]
id: CHEBI:61378
name: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-)
def: "An acyl-CoA oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups." []
synonym: "2-5-triphosphoribosyl-3-dephospho-CoA(6-)" RELATED [SUBMITTER:]
synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA" RELATED [UniProt:]
synonym: "2'-(5-triphosphonato-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA hexaanion" RELATED [ChEBI:]
synonym: "C26H41N7O26P5S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFWZJXFBUKDGOX-JIRKQKIOSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:11392

[Term]
id: CHEBI:61994
name: sulfoacetyl-CoA(5-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3." []
synonym: "sulfoacetyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfonatoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfoacetyl-CoA" RELATED [UniProt:]
synonym: "sulfoacetyl-coenzyme-A" RELATED [ChEBI:]
synonym: "sulfoacetyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "sulfoacetyl-CoA(5-)" EXACT [ChEBI:]
synonym: "sulfoacetyl-coenzyme-A pentaanion" RELATED [ChEBI:]
synonym: "C23H33N7O20P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFBBBBRKKCUFRH-GRFIIANRSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:61992

[Term]
id: CHEBI:62047
name: (S)-carnitinyl-CoA(3-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3." []
synonym: "D-carnitinyl-CoA(3-)" RELATED [SUBMITTER:]
synonym: "C28H46N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBRISSLDTUHWKG-ZORKKWTOSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:62194

[Term]
id: CHEBI:62500
name: methacrylyl-CoA(4-)
def: "Tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." []
synonym: "2-methylprop-2-enoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "methacrylyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPALUEYCDZWBOV-NDZSKPAWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27754
is_a: CHEBI:58946

[Term]
id: CHEBI:62548
name: 3-oxodecanoyl-CoA(4-)
def: "Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." []
synonym: "3-oxodecanoyl-CoA" RELATED [UniProt:]
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H48N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCVXMAPLHSIKY-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28528
is_a: CHEBI:58946

[Term]
id: CHEBI:62543
name: 3-oxotetradecanoyl-CoA(4-)
def: "Tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxomyristoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3-oxotetradecanoyl-CoA" RELATED [UniProt:]
synonym: "3-oxo-myristoyl-CoA(4-)" RELATED [SUBMITTER:]
synonym: "C35H56N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28726
is_a: CHEBI:58946

[Term]
id: CHEBI:62555
name: 3-hydroxyisovaleryl-CoA(4-)
def: "An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3." []
synonym: "3-hydroxy-3-methylbutyryl-CoA (4-)" RELATED [SUBMITTER:]
synonym: "3-hydroxy-3-methylbutanoyl-CoA (4-)" RELATED [SUBMITTER:]
synonym: "3-hydroxy-3-methylbutanoyl-CoA(4-)" RELATED [ChEBI:]
synonym: "3-hydroxyisovaleryl coenzyme A(4-)" RELATED [ChEBI:]
synonym: "3-hydroxyisovaleryl-CoA (4-)" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutyryl-CoA(4-)" RELATED [ChEBI:]
synonym: "3-hydroxyisovaleryl-CoA" RELATED [UniProt:]
synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEVZKILCBDEOBT-CITAKDKDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28291
is_a: CHEBI:58946

[Term]
id: CHEBI:62989
name: chenodeoxycholoyl-CoA(4-)
def: "An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3." []
synonym: "chenodeoxycholoyl-coenzyme A(4-)" RELATED [ChEBI:]
synonym: "chenodeoxycholoyl-CoA" RELATED [UniProt:]
synonym: "C45H70N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIWDDMINEZBCTG-RUAADODMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28701
is_a: CHEBI:58946

[Term]
id: CHEBI:63255
name: 3-oxo-5,6-dehydrosuberyl-CoA(5-)
def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3." []
synonym: "3-oxo-5,6-dehydrosuberyl-CoA pentaanion" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:]
synonym: "C29H39N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFFFDKYRRUVOFP-NOQDIWQESA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:63253

[Term]
id: CHEBI:58464
name: nucleoside 3',5'-cyclic phosphate anion
def: "The conjugate base of a nucleoside 3',5'-cyclic phosphate." []
synonym: "nucleoside 3',5'-cyclic phosphate anions" RELATED [ChEBI:]
synonym: "C5H6O5PR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18375
is_a: CHEBI:58945

[Term]
id: CHEBI:58944
name: dialkyl phosphate anion
def: "The conjugate base of a dialkyl phosphate compound" []
synonym: "dialkyl phosphate anions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:58436
name: phosphatidyl-L-serine(1-)
def: "The conjugate base of a phosphatidyl-L-serine compound." []
synonym: "O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18303
is_a: CHEBI:58944

[Term]
id: CHEBI:57262
name: 3-sn-phosphatidyl-L-serine(1-)
def: "An ionic phospholipid that is the conjugate base of a 3-sn-phosphatidyl-L-serine compound." []
synonym: "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI:]
synonym: "3-sn-phosphatidyl-L-serine" RELATED [UniProt:]
synonym: "C8H11NO10PR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11750
is_a: CHEBI:58944
is_a: CHEBI:62643

[Term]
id: CHEBI:58907
name: precursor Z(2-)
def: "The dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z." []
synonym: "8-amino-10,12-dioxo-4,4a,6,9,10,11,11a,12-octahydro-5aH-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-12a-id-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/q-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROJNDKOWKSXJGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58944
relationship: is_conjugate_base_of CHEBI:59648

[Term]
id: CHEBI:59648
name: precursor Z(1-)
def: "The anion resulting from the removal of the proton from the phosphate group of precursor Z." []
synonym: "cPMP" RELATED [ChEBI:]
synonym: "precursor Z" RELATED [UniProt:]
synonym: "8-amino-10,12-dioxo-4,4a,5a,6,9,10,11,11a,12,12a-decahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "precursor Z" RELATED [ChEBI:]
synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:]
synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWFXLXMPGSLEOZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58944
relationship: is_conjugate_base_of CHEBI:52994
relationship: is_conjugate_acid_of CHEBI:58907

[Term]
id: CHEBI:57896
name: diisopropyl phosphate(1-)
def: "The conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3." []
synonym: "bis(propan-2-yl) phosphate" RELATED [ChEBI:]
synonym: "diisopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diisopropyl phosphate anion" RELATED [ChEBI:]
synonym: "C6H14O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)OP([O-])(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZPMZMCZAGFKOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16785
is_a: CHEBI:58944

[Term]
id: CHEBI:58608
name: 1,2-diacyl-sn-glycerol 3-phosphate(2-)
def: "The conjugate base of a 1,2-diacyl-sn-glycerol 3-phosphate compound." []
synonym: "(2R)-2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29089
is_a: CHEBI:58945

[Term]
id: CHEBI:57751
name: CDP-acylglycerol(2-)
def: "Dianion of a CDP-acylglycerol arising from deprotonation of both phosphate OH groups." []
synonym: "5'-O-{[({[(2R)-3-acetoxy-2-hydroxypropyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-acylglycerol dianion" RELATED [ChEBI:]
synonym: "CDP-acylglycerol dianions" RELATED [ChEBI:]
synonym: "C13H18N3O14P2R" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16371

[Term]
id: CHEBI:57867
name: nucleoside 5'-phosphate dianion
def: "The conjugate base of a nucleoside 5'-phosphate." []
synonym: "nucleoside 5'-phosphate dianions" RELATED [ChEBI:]
synonym: "C5H7O6PR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16701

[Term]
id: CHEBI:57880
name: 1-phosphatidyl-1D-myo-inositol(1-)
def: "The conjugate base of a 1-phosphatidyl-1D-myo-inositol; major species at pH 7.3." []
synonym: "1-phosphatidyl-1D-myo-inositol anion" RELATED [ChEBI:]
synonym: "a 1-phosphatidyl-1D-myo-inositol" RELATED [UniProt:]
synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phosphatidyl-1D-myo-inositol anions" RELATED [ChEBI:]
synonym: "C11H16O13PR2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16749
is_a: CHEBI:58945

[Term]
id: CHEBI:57970
name: 1-acyl-sn-glycerol 3-phosphate(2-)
def: "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "1-acyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "1-acyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:]
synonym: "(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COC([*])=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16975
is_a: CHEBI:58945

[Term]
id: CHEBI:57570
name: dolichyl diphosphooligosaccharide(2-)
def: "The conjugate base of a dolichyl diphosphooligosaccharide." []
synonym: "dolichyl diphosphooligosaccharide(2-)" EXACT [UniProt:]
synonym: "C36H61N2O17P2R(C5H8)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15926
is_a: CHEBI:58945

[Term]
id: CHEBI:61934
name: beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H72N2O22P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61895

[Term]
id: CHEBI:61935
name: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "C48H82N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61898

[Term]
id: CHEBI:61937
name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "C54H92N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61900

[Term]
id: CHEBI:61942
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61901

[Term]
id: CHEBI:61943
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H122N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61906

[Term]
id: CHEBI:61944
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C78H132N2O52P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61915

[Term]
id: CHEBI:61945
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H142N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/p-2/b34-15+,35-17+,36-19-/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQLWXJDCXVHBGU-BBBDZQCCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61919

[Term]
id: CHEBI:61946
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C90H152N2O62P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/p-2/b35-15+,36-17+,37-19-/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86?,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJWUBPJLKOKNEN-GSBLQYCUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61921

[Term]
id: CHEBI:61947
name: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C96H162N2O67P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C101H172N2O67P2/c1-35(2)13-9-14-36(3)15-10-16-37(4)17-11-18-38(5)19-12-20-39(6)21-22-147-171(141,142)170-172(143,144)169-91-55(103-41(8)115)67(127)81(51(32-113)157-91)160-90-54(102-40(7)114)66(126)82(50(31-112)156-90)161-97-80(140)85(164-100-89(74(134)62(122)47(28-109)154-100)168-101-88(73(133)61(121)48(29-110)155-101)167-96-79(139)83(63(123)49(30-111)151-96)162-93-75(135)68(128)56(116)42(23-104)148-93)65(125)53(159-97)33-145-92-78(138)84(163-99-87(72(132)60(120)46(27-108)153-99)166-95-77(137)70(130)58(118)44(25-106)150-95)64(124)52(158-92)34-146-98-86(71(131)59(119)45(26-107)152-98)165-94-76(136)69(129)57(117)43(24-105)149-94/h13,15,17,19,39,42-101,104-113,116-140H,9-12,14,16,18,20-34H2,1-8H3,(H,102,114)(H,103,115)(H,141,142)(H,143,144)/p-2/b36-15+,37-17+,38-19-/t39?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91?,92+,93-,94-,95-,96-,97+,98+,99-,100-,101-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMFREIZLXBMAEK-HUSDRQNOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61925

[Term]
id: CHEBI:61948
name: alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C102H172N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/p-2/b37-15+,38-17+,39-19-/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOEZCRGFNRYRNO-CHLSTHFWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61927

[Term]
id: CHEBI:61949
name: alpha-D-Man-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)
def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:]
synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C108H182N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-2/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101?,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWQYTKPSACUUIX-DIKZDDJXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57570
relationship: is_conjugate_base_of CHEBI:61932

[Term]
id: CHEBI:57643
name: 1,2-diacyl-sn-glycero-3-phosphocholine betaine
alt_id: CHEBI:59796
def: "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." []
synonym: "C10H18NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16110
is_a: CHEBI:58945
is_a: CHEBI:35284

[Term]
id: CHEBI:58014
name: 1-alkyl-sn-glycerol 3-phosphate(1-)
def: "The conjugate base of a 1-alkyl-sn-glycerol 3-phosphate compound." []
synonym: "1-alkyl-sn-glycerol 3-phosphate anions" RELATED [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate anion" RELATED [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:]
synonym: "C3H6O6PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17106

[Term]
id: CHEBI:57674
name: ceramide 1-phosphate(2-)
def: "The dianion formed by deprotonation of both phosphate OH groups in ceramide 1-phosphate." []
synonym: "ceramide 1-phosphate" RELATED [UniProt:]
synonym: "C19H35NO6PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16197
is_a: CHEBI:58945

[Term]
id: CHEBI:58043
name: nucleoside monophosphate(2-)
def: "The dianion of a nucleoside monophosphate: major species at pH 7.3." []
synonym: "nucleoside monophosphate anion" RELATED [ChEBI:]
synonym: "nucleoside monophosphate anions" RELATED [ChEBI:]
synonym: "a nucleoside monophosphate" RELATED [UniProt:]
synonym: "nucleoside monophosphate dianions" RELATED [ChEBI:]
synonym: "nucleoside monophosphate dianion" RELATED [ChEBI:]
synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17188

[Term]
id: CHEBI:58049
name: O-alkylglycerone phosphate(2-)
def: "The dianion of an O-alkylglycerone phosphate." []
synonym: "O-alkylglycerone phosphate anion" RELATED [ChEBI:]
synonym: "O-alkylglycerone phosphate anions" RELATED [ChEBI:]
synonym: "O-alkylglycerone phosphate dianion" RELATED [ChEBI:]
synonym: "O-alkylglycerone phosphate dianions" RELATED [ChEBI:]
synonym: "C3H4O6PR" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17197

[Term]
id: CHEBI:58088
name: 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-)
def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 3-phosphate; major species at pH 7.3." []
synonym: "a 1-phosphatidyl-1D-myo-inositol 3-phosphate" RELATED [UniProt:]
synonym: "2,3-bis(alkanoxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17283
is_a: CHEBI:58945

[Term]
id: CHEBI:57265
name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-)
def: "The conjugate base of a 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound." []
synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H29NO18PR2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12194
is_a: CHEBI:58945

[Term]
id: CHEBI:58598
name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol(1-)
def: "The conjugate base of a 1-acyl-sn-glycero-3-phospho-D-myo-inositol compound." []
synonym: "(2R)-3-acyloxy-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O12PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28914
is_a: CHEBI:58945

[Term]
id: CHEBI:57658
name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-)
alt_id: CHEBI:61105
def: "An organophosphate oxoanion obtained via global deprotonation of the phosphate OH groups of 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate." []
synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate pentaanion" RELATED [ChEBI:]
synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [UniProt:]
synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [ChEBI:]
synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16152
is_a: CHEBI:58945

[Term]
id: CHEBI:57836
name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-)
def: "The heptaanion of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate; major species at pH 7.3." []
synonym: "2,3-bis(alkanoyloxy)propyl (1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13O22P4R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16618
is_a: CHEBI:58945

[Term]
id: CHEBI:57795
name: 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)
def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 5-phosphate." []
synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianion" RELATED [ChEBI:]
synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianions" RELATED [ChEBI:]
synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16500
is_a: CHEBI:58945

[Term]
id: CHEBI:57923
name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-)
alt_id: CHEBI:61103
def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate." []
synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16851
is_a: CHEBI:58945

[Term]
id: CHEBI:58178
name: 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)
def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 4-phosphate; major species at pH 7.3." []
synonym: "1-phosphatidyl-1D-myo-inositol 4-phosphate" RELATED [UniProt:]
synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17526
is_a: CHEBI:58945

[Term]
id: CHEBI:58191
name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-)
def: "Dianion of a 1-alkyl-2-acetyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17555

[Term]
id: CHEBI:58332
name: CDP-diacylglycerol(2-)
def: "An organophosphate oxoanion arising from deprotonation of both phosphate OH groups of a CDP-diacylglycerol." []
synonym: "a CDP-diacylglycerol" RELATED [UniProt:]
synonym: "C14H17N3O15P2R2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17962
is_a: CHEBI:58945

[Term]
id: CHEBI:58401
name: 1D-myo-inositol 3-phosphate(2-)
def: "The dianion of 1D-myo-inositol 3-phosphate." []
synonym: "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18169
is_a: CHEBI:58945

[Term]
id: CHEBI:58404
name: phytyl diphosphate(3-)
def: "The trianion of phytyl diphosphate." []
synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl (phosphonatooxy)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPLBNCCPZSWEU-HMMYKYKNSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18187
is_a: CHEBI:58945

[Term]
id: CHEBI:58405
name: di-trans,poly-cis-undecaprenyl diphosphate(3-)
def: "The trianion of di-trans,poly-cis-undecaprenyl diphosphate." []
synonym: "{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy}phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ditrans,octacis-undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-NTDVEAECSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18197
is_a: CHEBI:58945

[Term]
id: CHEBI:58409
name: alpha-D-mannose 1-phosphate(2-)
def: "The dianion of alpha-D-mannose 1-phosphate." []
synonym: "1-O-phosphonato-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-RWOPYEJCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18205
is_a: CHEBI:58945

[Term]
id: CHEBI:58411
name: CoM-S-S-CoB(4-)
def: "The tetraanion of CoM-S-S-CoB." []
synonym: "(2S,3S)-3-(phosphonatooxy)-2-({7-[(2-sulfonatoethyl)disulfanyl]heptanoyl}amino)butanoate" RELATED [ChEBI:]
synonym: "C13H22NO10PS3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBGQLHXSMIBYLN-PWSUYJOCSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18209
is_a: CHEBI:58945

[Term]
id: CHEBI:58414
name: 1D-myo-inositol 1,3,4-trisphosphate(6-)
def: "The hexaanion of 1D-myo-inositol 1,3,4-trisphosphate." []
synonym: "(1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18228
is_a: CHEBI:58945

[Term]
id: CHEBI:58418
name: di-trans,poly-cis-decaprenyl diphosphate(3-)
def: "Trianion of di-trans,poly-cis-decaprenyl diphosphate." []
synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-GPLVPVLESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18239
is_a: CHEBI:58945

[Term]
id: CHEBI:58421
name: 5-amino-6-(5-phosphoribitylamino)uracil(2-)
def: "Dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups." []
synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-6-(5-phospho-D-ribitylamino)uracil" RELATED [UniProt:]
synonym: "C9H15N4O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQRINYISXYAZKL-RPDRRWSUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18247
is_a: CHEBI:58945

[Term]
id: CHEBI:58426
name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-)
def: "Dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide." []
synonym: "N-(N-formylglycyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N2O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDXLUNDMVKSKHO-ZRTZXPPTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18272

[Term]
id: CHEBI:58427
name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl \{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy\}phosphonate
def: "Dianion of N-acetyl-D-glucosaminyldiphosphodolichol." []
synonym: "N-acetyl-D-glucosaminyldiphosphodolichol" RELATED [UniProt:]
synonym: "C33H57NO12P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSVKTXNITHYTDN-QQFUYBAXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18278

[Term]
id: CHEBI:58429
name: alpha,alpha-trehalose 6-phosphate(2-)
def: "Dianion of alpha,alpha-trehalose 6-phosphate." []
synonym: "alpha-D-glucopyranosyl 6-O-phosphonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18283
is_a: CHEBI:58945

[Term]
id: CHEBI:58433
name: 1D-myo-inositol 1-phosphate(2-)
def: "Dianion of 1D-myo-inositol 1-phosphate." []
synonym: "1D-myo-inositol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-UOTPTPDRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18297
is_a: CHEBI:58945

[Term]
id: CHEBI:58435
name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-)
def: "Tetraanion of 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide." []
synonym: "1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide tetraanion" RELATED [ChEBI:]
synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)-5-[(5-O-phosphonato-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOUSHGMTBIIAHR-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18302
is_a: CHEBI:58945

[Term]
id: CHEBI:58437
name: deamido-NAD(2-)
def: "Dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions." []
synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24N6O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:14105

[Term]
id: CHEBI:58444
name: 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol
def: "Conjugate base of 1-(sn-glycero-3-phospho)-1D-myo-inositol." []
synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18O11P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3?,4-,5-,6+,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMVUIWJCUQSHLZ-SRNXCJPKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18321
is_a: CHEBI:58945

[Term]
id: CHEBI:58450
name: adenosine 5'-tetraphosphate(5-)
def: "Pentaanionic form of adenosine 5'-tetraphosphate." []
synonym: "adenosine 5'-tetraphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 5'-tetraphosphate pentaanion" RELATED [ChEBI:]
synonym: "C10H12N5O16P4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWMWAMFHUSTZTA-KQYNXXCUSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18334
is_a: CHEBI:58945

[Term]
id: CHEBI:58451
name: pyridoxamine 5'-phosphate(1-)
def: "Conjugate base of pyridoxamine 5'-phosphate." []
synonym: "pyridoxamine 5'-phosphate anion" RELATED [ChEBI:]
synonym: "[4-(ammoniomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12N2O5P" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18335
is_a: CHEBI:58945

[Term]
id: CHEBI:58452
name: 4-(phosphonatooxy)-L-threonine(2-)
alt_id: CHEBI:59459
def: "Conjugate base of 4-(phosphonooxy)-L-threonine." []
synonym: "4-(phosphonooxy)-L-threonine" RELATED [UniProt:]
synonym: "(2S,3S)-2-azaniumyl-3-hydroxy-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18336
is_a: CHEBI:58945

[Term]
id: CHEBI:58453
name: 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-)
alt_id: CHEBI:59551
def: "The dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil." []
synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-6-(5-phosphoribosylamino)uracil dianion" RELATED [ChEBI:]
synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-6-(5-phospho-D-ribosylamino)uracil" RELATED [UniProt:]
synonym: "C9H13N4O9P" RELATED FORMULA [ChEBI:]
synonym: "C9H13N4O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZEXYCAGPMYXLX-UMMCILCDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18337
is_a: CHEBI:58945

[Term]
id: CHEBI:58457
name: N(1)-(5-phospho-D-ribosyl)glycinamide(1-)
def: "Conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide." []
synonym: "N-(ammonioacetyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2O8P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBQMLSFOUZUIOB-HJZCUYRDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18349
is_a: CHEBI:58945

[Term]
id: CHEBI:58462
name: 7,8-dihydroneopterin 3'-triphosphate(4-)
def: "Tetraanion of 7,8-dihydroneopterin 3'-triphosphate." []
synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dihydroneopterin 3'-triphosphate tetracation" RELATED [ChEBI:]
synonym: "C9H12N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18372
is_a: CHEBI:58945

[Term]
id: CHEBI:58466
name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-)
def: "Dianion of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate." []
synonym: "lipid A disaccharide" RELATED [UniProt:]
synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianion" RELATED [ChEBI:]
synonym: "C68H127N2O20P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLDJGHAAKRKPAV-QDORLFPLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18380

[Term]
id: CHEBI:58467
name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)
def: "Dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." []
synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:]
synonym: "C10H13N4O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18381
is_a: CHEBI:58945

[Term]
id: CHEBI:58469
name: 1D-myo-inositol 4-phosphate(2-)
def: "Dianion of 1D-myo-inositol 4-phosphate." []
synonym: "1D-myo-inositol 4-phosphate dianion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 4-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" RELATED [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18384
is_a: CHEBI:58945

[Term]
id: CHEBI:58472
name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-)
def: "Conjugate base of beta-D-mannosyldiacetylchitobiosyldiphosphodolichol." []
synonym: "C47H80N2O22P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMBCFQGXXHOGEH-LSMBNOQWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18396

[Term]
id: CHEBI:58475
name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)
def: "Dianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." []
synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:]
synonym: "C9H13N4O8P" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18406
is_a: CHEBI:58945

[Term]
id: CHEBI:58478
name: 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine
def: "Conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine." []
synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-formamido-1-iminioethyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N3O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMCOGCVKOAOZQM-ZRTZXPPTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18413
is_a: CHEBI:58945

[Term]
id: CHEBI:58483
name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-)
def: "Dianion of 2-C-methyl-D-erythritol 2,4-cyclic diphosphate." []
synonym: "(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-methyl-D-erythritol 2,4-cyclic diphosphate dianion" RELATED [ChEBI:]
synonym: "C5H10O9P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFRQRNJMIIUYDI-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18425
is_a: CHEBI:58945

[Term]
id: CHEBI:58484
name: 1D-myo-inositol 1,2-cyclic phosphate(1-)
def: "Anion of 1D-myo-inositol 1,2-cyclic phosphate." []
synonym: "1D-myo-inositol 1,2-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXHMVNXROAUURW-FTYOSCRSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18426
is_a: CHEBI:58945

[Term]
id: CHEBI:58502
name: adenosylcobinamide phosphate(1-)
def: "Conjugate base of adenosylcobinamide phosphate." []
synonym: "C58H83CoN16O14P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQCMBMUJJHSGIF-QMUWONGRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2481
is_a: CHEBI:58945

[Term]
id: CHEBI:58516
name: alpha-D-glucosamine 1-phosphate(1-)
def: "Conjugate base of alpha-D-glucosamine 1-phosphate." []
synonym: "2-ammonio-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-QZABAPFNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27625
is_a: CHEBI:58945

[Term]
id: CHEBI:58525
name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(4-)
def: "Tetraanion of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." []
synonym: "5-[(5-O-phosphonato-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphonato-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" RELATED [UniProt:]
synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLKFNHOCHNCLII-GHVQHMAVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27735
is_a: CHEBI:58945

[Term]
id: CHEBI:58529
name: P(1),P(3)-bis(5'-adenosyl) triphosphate(4-)
def: "Trianion of P(1),P(3)-bis(5'-adenosyl) triphosphate." []
synonym: "P(1),P(3)-bis(5'-adenosyl) triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N10O16P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCICUPZZLIQAPA-XPWFQUROSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27775
is_a: CHEBI:58945

[Term]
id: CHEBI:58533
name: S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-)
def: "Dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate." []
synonym: "5-S-methyl-1-O-phosphonato-5-thio-alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:]
synonym: "CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTFITTQBRJDSTL-KVTDHHQDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27859
is_a: CHEBI:58945

[Term]
id: CHEBI:58534
name: 6-phospho-beta-D-galactoside(2-)
def: "Dianionic form of a 6-phospho-beta-D-galactoside." []
synonym: "C6H10O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27887
is_a: CHEBI:58945

[Term]
id: CHEBI:58541
name: 5-methyldeoxycytidine 5'-diphosphate(3-)
def: "Conjugate base of 5-methyldeoxycytidine 5'-(trihydrogen diphosphate)." []
synonym: "2'-deoxy-5-methyl-5'-O-[(phosphonatooxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N3O10P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHFOWZBOBJJZAP-XLPZGREQSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27964
is_a: CHEBI:58945

[Term]
id: CHEBI:58542
name: D-arabino-hex-3-ulose 6-phosphate(2-)
def: "Dianion of D-arabino-hex-3-ulose 6-phosphate." []
synonym: "6-O-phosphonato-D-arabino-hex-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZYFNQCWJLIAKE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27973
is_a: CHEBI:58945

[Term]
id: CHEBI:58548
name: S-methyl-5-thio-D-ribulose 1-phosphate(2-)
def: "Dianion of S-methyl-5-thio-D-ribulose 1-phosphate." []
synonym: "5-S-methyl-1-O-phosphonato-5-thio-D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:]
synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28096
is_a: CHEBI:58945

[Term]
id: CHEBI:58553
name: 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(2-)
def: "Dianion of 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate." []
synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-PGHZQYBFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28151
is_a: CHEBI:58945

[Term]
id: CHEBI:58555
name: S-acetylphosphopantotheine(2-)
def: "Dianion of S-acetylphosphopantotheine." []
synonym: "N-[2-(acetylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H23N2O8PS" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJFWMDFTVVFMHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28228

[Term]
id: CHEBI:58557
name: N-acetyl-D-mannosamine 6-phosphate(2-)
def: "Dianion of N-acetyl-D-mannosamine 6-phosphate." []
synonym: "2-acetamido-2-deoxy-6-O-phosphonato-D-mannose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-D-mannose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDSLHWJDSQGPEE-WCTZXXKLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28273
is_a: CHEBI:58945

[Term]
id: CHEBI:58560
name: L-alpha-glutamyl phosphate(2-)
def: "Dianion of L-alpha-glutamyl phosphate." []
synonym: "(4S)-4-ammonio-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28296
is_a: CHEBI:58945

[Term]
id: CHEBI:58563
name: (R)-1-ammoniopropan-2-yl phosphate(1-)
def: "An organophosphate oxoanion that has formula C3H9NO4P." []
synonym: "(2R)-1-ammoniopropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9NO4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C[NH3+])OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28390
is_a: CHEBI:58945

[Term]
id: CHEBI:58566
name: D-arabinitol 1-phosphate(2-)
def: "Dianion of D-arabinitol 1-phosphate." []
synonym: "D-arabinitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphonato-D-arabinitol" RELATED [IUPAC:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-UOWFLXDJSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28455
is_a: CHEBI:58945

[Term]
id: CHEBI:58576
name: 2-deoxy-D-ribofuranose 1-phosphate(2-)
def: "Dianion of 2-deoxy-D-ribofuranose 1-phosphate." []
synonym: "2-deoxy-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-1-O-phosphonato-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-D-ribose 1-phosphate" RELATED [UniProt:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28542
is_a: CHEBI:58945

[Term]
id: CHEBI:58579
name: beta-D-fructofuranose 2,6-bisphosphate(4-)
def: "Tetraanion of beta-D-fructofuranose 2,6-bisphosphate." []
synonym: "beta-D-fructofuranose 2,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28602
is_a: CHEBI:58945

[Term]
id: CHEBI:58582
name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-)
def: "Tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid." []
synonym: "C35H51N7O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHLBZKCGUXHGP-YTNWDHIOSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28639
is_a: CHEBI:58945

[Term]
id: CHEBI:58589
name: pyridoxine 5'-phosphate(2-)
def: "Dianion of pyridoxine 5'-phosphate." []
synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10NO6P" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(COP([O-])([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28803
is_a: CHEBI:58945

[Term]
id: CHEBI:58592
name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
def: "Conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole." []
synonym: "5-amino-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N3O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDACUKOKVHBVHJ-ZRTZXPPTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28843
is_a: CHEBI:58945

[Term]
id: CHEBI:58593
name: dCDP(3-)
def: "Trianion of 2'-deoxycytosine 5'-diphosphate." []
synonym: "2'-deoxycytosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N3O10P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28846
is_a: CHEBI:58945

[Term]
id: CHEBI:58595
name: dGDP(2-)
def: "Dianion of 2'-deoxyguanosine 5'-diphosphate." []
synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:]
synonym: "C10H12N5O10P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIKGWCTVFSRMJU-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28862
is_a: CHEBI:58945

[Term]
id: CHEBI:58456
name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)
alt_id: CHEBI:58597
def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate." []
synonym: "1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:]
synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC(C)=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(C)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18348
is_a: CHEBI:58945

[Term]
id: CHEBI:58599
name: N'-phosphonatoguanidinoethyl methyl phosphate(2-)
def: "Dianion of N'-phosphoguanidinoethyl methyl phosphate." []
synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethyl methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11N3O7P2" RELATED FORMULA [ChEBI:]
synonym: "COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKVVAASQKFJYKN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28968

[Term]
id: CHEBI:58601
name: alpha-D-glucose 1-phosphate(2-)
def: "Dianion of alpha-D-glucose 1-phosphate." []
synonym: "alpha-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-VFUOTHLCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29042
is_a: CHEBI:58945

[Term]
id: CHEBI:58602
name: D-mannosyl undecaprenyl phosphate(1-)
def: "Conjugate base of D-mannosyl undecaprenyl phosphate." []
synonym: "1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H100O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-HYSPDNIISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29051
is_a: CHEBI:58945

[Term]
id: CHEBI:58614
name: 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-)
def: "Dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine." []
synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:]
synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29114
is_a: CHEBI:58945

[Term]
id: CHEBI:58622
name: 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate(3-)
def: "Trianion of 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate." []
synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-HZEYQZKKSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29739
is_a: CHEBI:58945

[Term]
id: CHEBI:58628
name: 5-diphospho-1D-myo-inositol pentakisphosphate(13-)
def: "Fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate." []
synonym: "1,2,3,4,6-pentakis-O-phosphonato-1D-myo-inositol 5-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O27P7" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-KXXVROSKSA-A" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30164
is_a: CHEBI:58945

[Term]
id: CHEBI:58635
name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-)
def: "Trianion of 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate." []
synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-ATPOGHATSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30939
is_a: CHEBI:58945

[Term]
id: CHEBI:57257
name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-)
def: "Decaanion of 1L-myo-inositol 1,2,3,4,6-pentakisphosphate." []
synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-QWBQGLJISA-D" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11369
is_a: CHEBI:58945

[Term]
id: CHEBI:57258
name: 2-amino-5-formylamino-6-(5-phosphonatoribosylamino)pyrimidin-4(3H)-one(2-)
def: "Dianion of 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one." []
synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [IUPAC:]
synonym: "C10H14N5O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11515
is_a: CHEBI:58945

[Term]
id: CHEBI:57259
name: 2-deoxy-alpha-D-ribose 1-phosphate(2-)
def: "Dianion of 2-deoxy-alpha-D-ribose 1-phosphate." []
synonym: "2-deoxy-1-O-phosphonato-alpha-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-VPENINKCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11563
is_a: CHEBI:58945

[Term]
id: CHEBI:57267
name: beta-D-fructofuranose 2-phosphate(2-)
def: "Dianion of beta-D-fructofuranose 2-phosphate." []
synonym: "beta-D-fructofuranose 2-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12350
is_a: CHEBI:58945

[Term]
id: CHEBI:57268
name: beta-L-fucose 1-phosphate(2-)
def: "Dianion of beta-L-fucose 1-phosphate." []
synonym: "6-deoxy-beta-L-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-1-O-phosphonato-beta-L-galactopyranose" RELATED [IUPAC:]
synonym: "beta-L-fucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-SXUWKVJYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12387
is_a: CHEBI:58945

[Term]
id: CHEBI:57269
name: N,N'-diacetylchitobiosyldiphosphonatodolichol(2-)
def: "Dianion of N,N'-diacetylchitobiosyldiphosphodolichol." []
synonym: "N,N'-diacetylchitobiosyldiphosphodolichol" RELATED [UniProt:]
synonym: "C36H62N2O17P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/p-2/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBRZRKKUHJLMCY-HRUJLXCPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12427
is_a: CHEBI:58945

[Term]
id: CHEBI:57279
name: 3-ammonio-2-oxopropyl phosphate(1-)
def: "Conjugate base of 3-amino-2-oxopropyl phosphate." []
synonym: "3-azaniumyl-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO5P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIQNVODXENYOFK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1449
is_a: CHEBI:58945

[Term]
id: CHEBI:57287
name: coenzyme A(4-)
def: "Tetraanion of coenzyme A." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "CoA" RELATED [UniProt:]
synonym: "C21H32N7O16P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15346
is_a: CHEBI:58945

[Term]
id: CHEBI:57290
name: hydroxyacetone phosphate(2-)
def: "Dianion of hydroxyacetone phosphate." []
synonym: "2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUDNQQJOVFPCTF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15362
is_a: CHEBI:58945

[Term]
id: CHEBI:57293
name: (+)-bornyl diphosphate(3-)
def: "Trication of (+)-bornyl diphosphate." []
synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZPAJODTZAAANV-ZCUBBSJVSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15395
is_a: CHEBI:58945

[Term]
id: CHEBI:57310
name: presqualene diphosphate(3-)
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATZKAUGGNMSCCY-VYCBRMPGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15442
is_a: CHEBI:58945

[Term]
id: CHEBI:58641
name: N,N-dimethylethanolamine phosphate(1-)
def: "Conjugate base of N,N-dimethylethanolamine phosphate." []
synonym: "2-(dimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11NO4P" RELATED FORMULA [ChEBI:]
synonym: "C[NH+](C)CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLHVJAAEHMLMOI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31997
is_a: CHEBI:58945

[Term]
id: CHEBI:58674
name: D-fructofuranose 1-phosphate(2-)
def: "Dianion of D-fructofuranose 1-phosphate." []
synonym: "D-fructofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphonato-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKKZBWRNHGJEZ-VRPWFDPXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:37515

[Term]
id: CHEBI:58675
name: O-phosphonato-L-threonine(2-)
def: "Dianion of O-phospho-L-threonine." []
synonym: "(2S,3R)-2-azaniumyl-3-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:37525

[Term]
id: CHEBI:61977
name: O-phosphonato-L-threonine(2-) residue
def: "An alpha-amino-acid residue anion derived from O-phosphonato-L-threonine(2-)." []
synonym: "O-phosphothreonine residue" RELATED [UniProt:]
synonym: "C4H7NO5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61971

[Term]
id: CHEBI:58680
name: O-phosphonatooxy-D-serine(2-)
def: "Dianion of O-phospho-D-serine." []
synonym: "(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-UWTATZPHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37713
is_a: CHEBI:58945

[Term]
id: CHEBI:58681
name: 5-phospho-beta-D-ribosylaminium(1-)
def: "Conjugate base of 5-phospho-beta-D-ribosylamine." []
synonym: "5-O-phosphonato-beta-D-ribofuranosylaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37737
is_a: CHEBI:58945

[Term]
id: CHEBI:58694
name: D-tagatofuranose 1,6-bisphosphate(4-)
def: "Tetraanion of D-tagatofuranose 1,6-bisphosphate." []
synonym: "D-tagatofuranose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphonato-D-tagatofuranose" RELATED [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4250
is_a: CHEBI:58945

[Term]
id: CHEBI:58695
name: D-tagatofuranose 6-phosphate(2-)
def: "Dianion of D-tagatofuranose 6-phosphate." []
synonym: "D-tagatofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4251
is_a: CHEBI:58945

[Term]
id: CHEBI:58698
name: molybdopterin(3-)
def: "The trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3." []
synonym: "molybdopterin" RELATED [UniProt:]
synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O6PS2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEUEJRPDGMIMY-IFQPEPLCSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:44074

[Term]
id: CHEBI:57328
name: 3'-dephospho-CoA(2-)
def: "Dianion of 3'-dephospho-CoA." []
synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H33N7O13P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15468

[Term]
id: CHEBI:58712
name: lipid A(4-)
def: "Tetraanion of lipid A arising from deprotonation of both phosphate functions." []
synonym: "lipid A" RELATED [UniProt:]
synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C94H174N2O25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZQKNULLWNGMCW-PWQABINMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47040
is_a: CHEBI:58945

[Term]
id: CHEBI:58714
name: beta-L-Ara4N-lipid A(2-)
def: "Dianion of beta-L-Ara4N-lipid A arising from deprotonation of both phosphate functions and protonation of the amino group." []
synonym: "4-O-(4-amino-4-deoxy-beta-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C99H185N3O28P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)O[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/p-2/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMFWPVNDZMQXAY-ZHOUPIGSSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47763
is_a: CHEBI:58945

[Term]
id: CHEBI:58725
name: 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-)
def: "Conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate." []
synonym: "2-azaniumyl-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-azaniumyl-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-IVMDWMLBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47987
is_a: CHEBI:58945

[Term]
id: CHEBI:58730
name: 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)
def: "Trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions." []
synonym: "N-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHLXDWGVSYMXPL-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48000
is_a: CHEBI:58945

[Term]
id: CHEBI:58747
name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-)
def: "Decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions." []
synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis(phosphate)" RELATED [ChEBI:]
synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-UOTPTPDRSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:48405

[Term]
id: CHEBI:58754
name: pGpG(3-)
def: "Trianion of 5'-phosphoguanylyl(3'->5')guanosine." []
synonym: "C20H23N10O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEHOHLFQOXAZHX-MHARETSRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48622
is_a: CHEBI:58945

[Term]
id: CHEBI:58755
name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-)
def: "Trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine." []
synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJBCXPZQHYEFSH-DDZDIQEBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48740
is_a: CHEBI:58945

[Term]
id: CHEBI:58756
name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
def: "Trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate." []
synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-QIRCYJPOSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:48861

[Term]
id: CHEBI:58762
name: 7,8-dihydroneopterin 3'-phosphate(2-)
def: "Dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions." []
synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48954
is_a: CHEBI:58945

[Term]
id: CHEBI:58779
name: CDP-choline(1-)
def: "Conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function." []
synonym: "5'-O-[({[2-(trimethylazaniumyl)ethoxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25N4O11P2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49086
is_a: CHEBI:58945

[Term]
id: CHEBI:57417
name: 2,3-dihydroxybenzoyl 5'-adenylate(1-)
def: "Conjugate base of 2,3-dihydroxybenzoyl 5'-adenylate." []
synonym: "5'-O-{[(2,3-dihydroxybenzoyl)oxy]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N5O10P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULPVJDOMCRTJSN-RVXWVPLUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15572
is_a: CHEBI:58945

[Term]
id: CHEBI:59545
name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
def: "The dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." []
synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:]
synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:]
synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:]
synonym: "APy(2-)" RELATED [ChEBI:]
synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:59546

[Term]
id: CHEBI:59548
name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
def: "The dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." []
synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "FAPy" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:]
synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:]
synonym: "C10H14N5O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:24079
relationship: is_conjugate_base_of CHEBI:59547
is_a: CHEBI:58945

[Term]
id: CHEBI:58830
name: (2S)-2-hydroxy-3-oxobutyl phosphate(2-)
def: "The dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate." []
synonym: "(2S)-2-hydroxy-3-oxobutyl phosphate" RELATED [UniProt:]
synonym: "(2S)-2-hydroxy-3-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-hydroxy-4-(phosphonatooxy)butan-2-one" RELATED [ChEBI:]
synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate(2-)" RELATED [ChEBI:]
synonym: "C4H7O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKYHYXLCTGGOLM-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50608
is_a: CHEBI:58945

[Term]
id: CHEBI:58121
name: D-ribulose 5-phosphate(2-)
def: "The dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate." []
synonym: "5-O-phosphonato-D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17363
is_a: CHEBI:58945

[Term]
id: CHEBI:58890
name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
def: "The dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate." []
synonym: "2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate" RELATED [UniProt:]
synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:]
synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52402
is_a: CHEBI:58945
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:21731
is_a: CHEBI:26554

[Term]
id: CHEBI:37565
name: GTP(4-)
def: "The tetra-anion resulting from the removal of all four protons from the triphosphate group of guanosine 5'-triphosphate." []
synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GTP" RELATED [UniProt:]
synonym: "gtp" RELATED [ChEBI:]
synonym: "C10H12N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:57600

[Term]
id: CHEBI:59505
name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-)
alt_id: CHEBI:58829
def: "Dianion of 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate." []
synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate" RELATED [UniProt:]
synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIEMFVNCENFBSD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50605
is_a: CHEBI:58945

[Term]
id: CHEBI:58805
name: c-di-GMP(2-)
def: "Dianion of cyclic di-3',5'-guanylic acid." []
synonym: "cyclic di-3',5'-guanylate" RELATED [ChEBI:]
synonym: "cyclic di-3',5'-guanylate dianion" RELATED [ChEBI:]
synonym: "C20H22N10O14P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKFDLKSEZWEFGL-MHARETSRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:49537

[Term]
id: CHEBI:58819
name: (R,R)-chrysanthemyl diphosphate(3-)
def: "Trianion of (R,R)-chrysanthemyl diphosphate." []
synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "({[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl phosphonato}oxy)phosphonate" RELATED [ChEBI:]
synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AORLUAKWVIEOLL-RKDXNWHRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50273
is_a: CHEBI:58945

[Term]
id: CHEBI:58820
name: lavandulyl diphosphate(3-)
def: "Trianion of lavandulyl diphosphate." []
synonym: "({[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl] phosphonato}oxy)phosphonate" RELATED [ChEBI:]
synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(COP([O-])(=O)OP([O-])([O-])=O)CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHLLBECTIHFNGQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50284
is_a: CHEBI:58945

[Term]
id: CHEBI:58821
name: terpentedienyl diphosphate(3-)
def: "Trianion of terpentedienyl diphosphate." []
synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKJRXYMJDDAXEN-LENLPTBCSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50303
is_a: CHEBI:58945

[Term]
id: CHEBI:58822
name: tuberculosinyl diphosphate(3-)
def: "Trianion of tuberculosinyl diphosphate." []
synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "{[(2E)-5-[(1R,2S,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl phosphonato]oxy}phosphonate" RELATED [ChEBI:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPSHPRCHMGHBGC-AHKHSGQUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50388
is_a: CHEBI:58945

[Term]
id: CHEBI:58826
name: N-acetyl-beta-D-glucosamine 6-phosphate(2-)
def: "Dianion of N-acetyl-beta-D-glucosamine 6-phosphate." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-FMDGEEDCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50565
is_a: CHEBI:58945

[Term]
id: CHEBI:58828
name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-)
def: "Dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate." []
synonym: "5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione" RELATED [ChEBI:]
synonym: "5-(methylsulfanyl)-2,3-dioxopentyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50604
is_a: CHEBI:58945

[Term]
id: CHEBI:58837
name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-)
def: "Dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate." []
synonym: "(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H71O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-MVFIEKMPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50725
is_a: CHEBI:58945

[Term]
id: CHEBI:58838
name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-)
def: "Dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol." []
synonym: "5'-O-{[({[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H83N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCAZOLWWPLSROK-DXHGDTBASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50726
is_a: CHEBI:58945

[Term]
id: CHEBI:58854
name: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-)
def: "conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate arising from deprotonation of the phosphate OH." []
synonym: "(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-1,3,2-dioxaphospholan-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-2-oxo-1,3,2lambda(5)-dioxaphospholan-2-olate" RELATED [ChEBI:]
synonym: "C9H11N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXDMVWOCXHMTPE-XINAWCOVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50972
is_a: CHEBI:58945

[Term]
id: CHEBI:58860
name: hydroxypyruvaldehyde phosphate(2-)
def: "Dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups." []
synonym: "2,3-dioxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-3-(phosphonatooxy)propanal" RELATED [ChEBI:]
synonym: "C3H3O6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZAAQWRNVFEKME-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51283
is_a: CHEBI:58945

[Term]
id: CHEBI:58861
name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-)
def: "Dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups." []
synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-6-O-phosphonato-D-threo-hexo-2,5-diulose" RELATED [IUPAC:]
synonym: "(3S,4S)-3,4-dihydroxy-1-(phosphonatooxy)hexane-2,5-dione" RELATED [ChEBI:]
synonym: "C6H9O8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBUYIELOLLPBOC-PHDIDXHHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51284
is_a: CHEBI:58945

[Term]
id: CHEBI:58866
name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-)
def: "Dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "(1S,2R)-1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12NO6P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-MNOVXSKESA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51793
is_a: CHEBI:58945

[Term]
id: CHEBI:58870
name: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-)
def: "Dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate" RELATED [UniProt:]
synonym: "C12H21O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJTTXANTBQDXME-VJRJJCRKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51834
is_a: CHEBI:58945

[Term]
id: CHEBI:57458
name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide(1-)
def: "The anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety." []
synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide" RELATED [UniProt:]
synonym: "(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide anion" RELATED [ChEBI:]
synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H30N7O15P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15644

[Term]
id: CHEBI:57464
name: 5'-xanthylate(2-)
def: "Dianion of 5'-xanthylic acid arising from deprotonation of both phosphate OH groups." []
synonym: "5'-xanthylate dianion" RELATED [ChEBI:]
synonym: "5'-O-phosphonatoxanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N4O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15652
is_a: CHEBI:58945

[Term]
id: CHEBI:57478
name: maltose 6'-phosphate(2-)
def: "Dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "4-O-(6-O-phosphonato-alpha-D-glucopyranosyl)-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "maltose 6'-phosphate dianion" RELATED [ChEBI:]
synonym: "C12H21O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-ASMJPISFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15703
is_a: CHEBI:58945

[Term]
id: CHEBI:59724
name: ribonucleoside triphosphate oxoanion
def: "An organophosphate anion resulting from deprotonation of at least one of the acidic hydroxy groups from the triphosphate moiety of a nucleoside triphosphate." []
synonym: "ribonucleoside triphosphate anion" RELATED [ChEBI:]
synonym: "ribonucleoside triphosphate anions" RELATED [ChEBI:]
synonym: "ribonucleoside triphosphate oxoanions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:57481
name: UTP(3-)
def: "Trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety." []
synonym: "UTP (3-)" RELATED [UniProt:]
synonym: "UTP trianion" RELATED [ChEBI:]
synonym: "C9H12N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15713
is_a: CHEBI:59724

[Term]
id: CHEBI:46398
name: UTP(4-)
alt_id: CHEBI:46397
alt_id: CHEBI:37567
def: "Tetraanion of UTP arising from deprotonation of all four OH groups from the triphosphate moiety." []
synonym: "UTP" RELATED [UniProt:]
synonym: "URIDINE 5'-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "utp" RELATED [ChEBI:]
synonym: "C9H11N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:15713

[Term]
id: CHEBI:58104
name: nucleoside triphosphate(3-)
def: "Trianion of nucleoside triphosphate arising from deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3." []
synonym: "nucleoside triphosphate trianion" RELATED [ChEBI:]
synonym: "NTP(3-)" RELATED [ChEBI:]
synonym: "ribonucleoside triphosphate(3-)" RELATED [ChEBI:]
synonym: "NTP trianion" RELATED [ChEBI:]
synonym: "NTP" RELATED [UniProt:]
synonym: "ribonucleoside triphosphate trianion" RELATED [ChEBI:]
synonym: "C5H9O13P3R" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17326
is_a: CHEBI:59724
relationship: is_conjugate_acid_of CHEBI:61557

[Term]
id: CHEBI:57614
name: ITP(3-)
def: "Trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate." []
synonym: "inosine triphosphate trianion" RELATED [ChEBI:]
synonym: "inosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "inosine 5'-triphosphate trianion" RELATED [ChEBI:]
synonym: "inosine triphosphate" RELATED [ChEBI:]
synonym: "inosine 5'-triphosphate(3-)" RELATED [ChEBI:]
synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ITP trianion" RELATED [ChEBI:]
synonym: "inosine triphosphate(3-)" RELATED [ChEBI:]
synonym: "C10H12N4O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16039
is_a: CHEBI:59724

[Term]
id: CHEBI:59885
name: XTP(3-)
def: "Trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups." []
synonym: "XTP trianion" RELATED [ChEBI:]
synonym: "5'-OO-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]xanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthosine 5'-triphosphate(3-)" RELATED [ChEBI:]
synonym: "xanthosine 5' triphosphate(3-)" RELATED [SUBMITTER:]
synonym: "C10H12N4O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53012
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:10049
relationship: is_conjugate_acid_of CHEBI:61314

[Term]
id: CHEBI:60028
name: guanosine 3'-diphosphate 5'-triphosphate(6-)
def: "Hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3." []
synonym: "guanosine 3'-diphosphate 5'-triphosphate hexaanion" RELATED [ChEBI:]
synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-3'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanosine 3'-diphosphate 5'-triphosphate" RELATED [UniProt:]
synonym: "C10H12N5O20P5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCPMACXZAITQAX-UUOKFMHZSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:16690

[Term]
id: CHEBI:57299
name: ATP(3-)
def: "Trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups." []
synonym: "ATP(3-)" EXACT [UniProt:]
synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15422
is_a: CHEBI:37096
relationship: is_conjugate_acid_of CHEBI:30616
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:237958

[Term]
id: CHEBI:57783
name: NADPH(4-)
def: "Tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3." []
synonym: "NADPH tetraanion" RELATED [ChEBI:]
synonym: "2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "NADPH" RELATED [UniProt:]
synonym: "C21H26N7O17P3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACFIXJIJDZMPPO-NNYOXOHSSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16474
is_a: CHEBI:59724

[Term]
id: CHEBI:58231
name: CTP(3-)
def: "A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3." []
synonym: "cytidine 5'-triphosphate(3-)" RELATED [ChEBI:]
synonym: "CTP(3-)" EXACT [UniProt:]
synonym: "CTP trianion" RELATED [ChEBI:]
synonym: "5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-triphosphate trianion" RELATED [ChEBI:]
synonym: "cytidine 5'-triphosphate" RELATED [ChEBI:]
synonym: "C9H13N3O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17677
is_a: CHEBI:59724

[Term]
id: CHEBI:61314
name: XTP(4-)
def: "A ribonucleoside triphosphate oxoanion that is the tetraanion of xanthosine 5'-triphosphate arising from global deprotonation of the triphosphate OH groups." []
synonym: "xanthosine 5' triphosphate (4-)" RELATED [SUBMITTER:]
synonym: "XTP" RELATED [UniProt:]
synonym: "XTP tetraanion" RELATED [SUBMITTER:]
synonym: "C10H11N4O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:59885

[Term]
id: CHEBI:61402
name: ITP(4-)
def: "A ribonucleoside triphosphate oxoanion that is the tetraanion of inosine 5'-triphosphate, arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3." []
synonym: "inosine triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "inosine 5'-triphosphate" RELATED [SUBMITTER:]
synonym: "ITP" RELATED [UniProt:]
synonym: "inosine 5'-triphosphate tetraanion" RELATED [ChEBI:]
synonym: "ITP tetraanion" RELATED [ChEBI:]
synonym: "C10H11N4O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16039
is_a: CHEBI:59724

[Term]
id: CHEBI:61557
name: nucleoside triphosphate(4-)
def: "A ribonucleoside triphosphate oxoanion arising from global deprotonation of the  triphosphate group of any nucleoside triphosphate." []
synonym: "nucleoside triphosphate tetraanion" RELATED [ChEBI:]
synonym: "NTP tetraanion" RELATED [ChEBI:]
synonym: "NTP(4-)" RELATED [SUBMITTER:]
synonym: "C5H8O13P3R" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:59724
relationship: is_conjugate_base_of CHEBI:58104

[Term]
id: CHEBI:57483
name: sedoheptulose 7-phosphate(2-)
def: "Dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate." []
synonym: "D-altro-hept-2-ulose 7-phosphate(2-)" RELATED [ChEBI:]
synonym: "7-O-phosphonato-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDTUMPKOJBQPKX-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15721
is_a: CHEBI:58945

[Term]
id: CHEBI:57497
name: dolichyl diphosphate(3-)
def: "An organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphononatoxy)phosphonato]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl diphosphate trianion" RELATED [ChEBI:]
synonym: "C20H35O7P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXGLYEVGJRXBTP-QOLULZROSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15750

[Term]
id: CHEBI:57502
name: nicotinate D-ribonucleotide(2-)
def: "Dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" RELATED [ChEBI:]
synonym: "nicotinate D-ribonucleotide dianion" RELATED [ChEBI:]
synonym: "C11H12NO9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOUIQRNQJGXQDC-ZYUZMQFOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15763
is_a: CHEBI:58945

[Term]
id: CHEBI:57508
name: D-erythritol 4-phosphate(2-)
def: "Dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "(2S,3R)-4-(phosphonatooxy)butane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythritol 4-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphonato-D-erythritol" RELATED [IUPAC:]
synonym: "C4H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRDCEYBRRFPBMZ-IUYQGCFVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15770
is_a: CHEBI:58945

[Term]
id: CHEBI:57513
name: N-acetyl-D-glucosamine 6-phosphate(2-)
def: "Dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "2-acetamido-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [ChEBI:]
synonym: "N-acetyl-D-glucosamine 6-phosphate" RELATED [UniProt:]
synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosamine 6-phosphate dianion" RELATED [ChEBI:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15784
is_a: CHEBI:58945

[Term]
id: CHEBI:57517
name: D-alanyl-L-alanyl poly(glycerol phosphate)(1-)
def: "The conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3." []
synonym: "D-alanyl-L-alanyl poly(glycerol phosphate) anion" RELATED [ChEBI:]
synonym: "HO(C9H17N2O7P)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOLRFGHAQSWKGO-QYNIQEEDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15798

[Term]
id: CHEBI:57518
name: 1-palmitoyl-sn-glycerol 3-phosphate(2-)
def: "Dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "(2R)-2-hydroxy-3-(hexadecanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propyl hexadecanoate" RELATED [ChEBI:]
synonym: "C19H37O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNDYKPRNFWPPFU-GOSISDBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15799
is_a: CHEBI:58945

[Term]
id: CHEBI:57521
name: beta-L-arabinose 1-phosphate(2-)
def: "Dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "beta-L-arabinose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphonato-beta-L-arabinopyranose" RELATED [ChEBI:]
synonym: "beta-L-arabinopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15807
is_a: CHEBI:58945

[Term]
id: CHEBI:57523
name: dolichyl D-mannosyl phosphate(1-)
def: "Conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate." []
synonym: "dolichyl D-mannosyl phosphate" RELATED [UniProt:]
synonym: "dolichyl D-mannosyl phosphate anion" RELATED [ChEBI:]
synonym: "alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphinatooxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H46O9P(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-JJMCDSPESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15809
is_a: CHEBI:58945

[Term]
id: CHEBI:57524
name: O-phosphonato-L-serine(2-)
def: "A dianionic form of O-phospho-L-serine having anionic phosphate and carboxy functions and a protonated amino group." []
synonym: "(2S)-2-ammonio-3-(phosphonatooxy)propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15811
is_a: CHEBI:58945

[Term]
id: CHEBI:57525
name: dolichyl beta-D-glucosyl phosphate(1-)
def: "Conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphinatooxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl beta-D-glucosyl phosphate" RELATED [UniProt:]
synonym: "C26H46O9P(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-DVDHLLHCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15812
is_a: CHEBI:58945

[Term]
id: CHEBI:57526
name: N(6)-(dimethylallyl)adenosine 5'-phosphate(2-)
def: "Dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "N-(3-methylbut-2-en-1-yl)-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-(dimethylallyl)adenosine 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "C15H20N5O7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUISZFLWBAPRBR-SDBHATRESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15819

[Term]
id: CHEBI:57533
name: geranylgeranyl diphosphate(3-)
def: "Trianion of geranylgeranyl diphosphate arising from deprotonation of the three acidic OH groups of the diphosphate." []
synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "geranylgeranyl diphosphate" RELATED [UniProt:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15831
is_a: CHEBI:58945

[Term]
id: CHEBI:57534
name: 1-acylglycerone 3-phosphate(2-)
def: "Dianion of a 1-acylglycerone 3-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "1-acylglycerone 3-phosphate" RELATED [UniProt:]
synonym: "1-acylglycerone 3-phosphate dianion" RELATED [ChEBI:]
synonym: "C4H4O7PR" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15835

[Term]
id: CHEBI:57535
name: 4-phosphonato-L-aspartic acid(2-)
def: "Dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen." []
synonym: "(2S)-2-ammonio-4-oxo-4-(phosphonatooxy)butanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15836
is_a: CHEBI:58945

[Term]
id: CHEBI:57537
name: N-acylneuraminate 9-phosphate(3-)
def: "Dianion of an N-acylneuraminic acid 9-phosphate arising from deprotonation of the acidic OH groups of the carboxylic acid and phosphate functions." []
synonym: "N-acylneuraminate 9-phosphate" RELATED [UniProt:]
synonym: "N-acylneuraminate 9-phosphate trianion" RELATED [ChEBI:]
synonym: "N-acylneuraminic acid 9-phosphate dianion" RELATED [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15840

[Term]
id: CHEBI:58926
name: L-tagatofuranose 6-phosphate(2-)
def: "Dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "L-tagatofuranose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "L-tagatofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-JMSAOHGTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6307
is_a: CHEBI:58945

[Term]
id: CHEBI:58933
name: propanoyl phosphate(2-)
def: "Dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "propanoyl phosphate dianion" RELATED [ChEBI:]
synonym: "propanoyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(propanoyloxy)phosphonate(2-)" RELATED [ChEBI:]
synonym: "propanoyl phosphate" RELATED [UniProt:]
synonym: "C3H5O5P" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMNMEQSRDWIBFO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:8478
is_a: CHEBI:58945

[Term]
id: CHEBI:58937
name: thiamine(1+) diphosphate(3-)
def: "Dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate." []
synonym: "thiamine diphosphate dianion" RELATED [ChEBI:]
synonym: "thiamine diphosphate" RELATED [UniProt:]
synonym: "thiamine diphosphate(2-)" RELATED [ChEBI:]
synonym: "C12H16N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9532
is_a: CHEBI:58945

[Term]
id: CHEBI:58938
name: thiamine(1+) triphosphate(4-)
def: "Trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate." []
synonym: "thiamine triphosphate trianion" RELATED [ChEBI:]
synonym: "thiamine triphosphate(3-)" RELATED [ChEBI:]
synonym: "C12H16N4O10P3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9534
is_a: CHEBI:58945

[Term]
id: CHEBI:58939
name: 2-(1-hydroxyethyl)thiamine diphosphate(2-)
def: "Dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate." []
synonym: "2-(1-hydroxyethyl)thiamine diphosphate dianion" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(1-hydroxyethyl)thiamine(1+) diphosphate(3-)" RELATED [ChEBI:]
synonym: "C14H20N4O8P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:978
is_a: CHEBI:58945

[Term]
id: CHEBI:58892
name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-)
def: "Dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate." []
synonym: "1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate dianion" RELATED [ChEBI:]
synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphate" RELATED [IUPAC:]
synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24NO14P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHTTVMDQGBOCME-DNSWDBFXSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52443
is_a: CHEBI:58945

[Term]
id: CHEBI:58895
name: 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)
def: "Trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole trianion" RELATED [ChEBI:]
synonym: "4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" RELATED [UniProt:]
synonym: "4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:]
synonym: "CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQMCQNOVNFNPFJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52564
is_a: CHEBI:58945

[Term]
id: CHEBI:62899
name: (R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)
def: "The organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3." []
synonym: "cThz*-P" RELATED [SUBMITTER:]
synonym: "(2R,5Z)-4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,Z)- 2-(2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate" RELATED [UniProt:]
synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:]
synonym: "CC1=N[C@H](SC\\1=C/COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQMCQNOVNFNPFJ-HYIMLASBSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58895
is_a: CHEBI:58945

[Term]
id: CHEBI:58898
name: 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-)
def: "Dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group." []
synonym: "2-ammonio-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12NO9P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OABFYXXSGQYCAM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52669
is_a: CHEBI:58945

[Term]
id: CHEBI:59737
name: nucleotide-sugar oxoanion
def: "Any nucleotide-sugar in which one or more of the diphosphate OH groups has been deprotonated." []
synonym: "nucleotide-sugar oxoanions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:58439
name: UDP-D-galactose(2-)
def: "Dianion of UDP-D-galactose." []
synonym: "UDP-D-galactose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-LNYDKVEPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18307
is_a: CHEBI:59737

[Term]
id: CHEBI:58424
name: 1-(5-phospho-D-ribosyl)-ATP(6-)
alt_id: CHEBI:59460
def: "Hexaanion of 1-(5-phospho-D-ribosyl)-ATP." []
synonym: "1-(5-phospho-D-ribosyl)-ATP" RELATED [UniProt:]
synonym: "C15H19N5O20P4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKNHJBVBFHDXGR-MRUDJCSFSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18263
is_a: CHEBI:59737

[Term]
id: CHEBI:58423
name: UDP-D-galactofuranose(2-)
def: "Dianion of UDP-D-galactofuranose." []
synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQLQOXLUCGXKHS-MKTQLATLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18251
is_a: CHEBI:59737

[Term]
id: CHEBI:58578
name: UDP-N-acetyl-D-mannosaminouronate(3-)
def: "Trianion of UDP-N-acetyl-D-mannosaminouronic acid." []
synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-XHUKORKBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28581
is_a: CHEBI:59737

[Term]
id: CHEBI:58551
name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine(2-)
def: "Dication of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine." []
synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H51N3O19P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-VCEDRBFZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28131
is_a: CHEBI:59737

[Term]
id: CHEBI:58753
name: ADP-D-ribose 1''-phosphate(4-)
def: "Tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions." []
synonym: "adenosine 5'-[3-(1-O-phosphonato-alpha-D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUNFRFHBHMFVPH-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48584
is_a: CHEBI:59737

[Term]
id: CHEBI:58746
name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate
def: "Trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions." []
synonym: "C19H25N4O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-ZVWGYSLJSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48403
is_a: CHEBI:59737

[Term]
id: CHEBI:58708
name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group." []
synonym: "UDP-4-amino-4-deoxy-beta-L-arabinose" RELATED [UniProt:]
synonym: "uridine 5'-[3-(4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWBAKYBSWHQNMQ-IAZOVDBXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47025
is_a: CHEBI:59737

[Term]
id: CHEBI:58673
name: ADP-D-ribose 2'-phosphate(4-)
def: "Tetraanion of ADP-D-ribose 2'-phosphate." []
synonym: "2'-phosphonatoadenosine 5'-[3-(D-ribofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCOLIMYIUOUURJ-TYASJMOZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37463
is_a: CHEBI:59737

[Term]
id: CHEBI:58660
name: CDP-D-glucose(2-)
def: "Dianion of CDP-D-glucose." []
synonym: "cytidine 5'-[3-(D-glucopyranosyl)diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGPHZDRCVSLMCF-RDKQLNKOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35242
is_a: CHEBI:59737

[Term]
id: CHEBI:57275
name: dTDP-D-galactose(2-)
def: "Dianion of dTDP-D-galactose." []
synonym: "thymidine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-VXZFDXESSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14086
is_a: CHEBI:59737

[Term]
id: CHEBI:57273
name: GDP-beta-L-fucose(2-)
def: "Dianion of GDP-beta-L-fucose." []
synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-VJDKUWHASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:13332
is_a: CHEBI:59737

[Term]
id: CHEBI:58745
name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
def: "Trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions." []
synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate" EXACT [UniProt:]
synonym: "C19H25N4O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-LTMKHLKMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48402
is_a: CHEBI:59737

[Term]
id: CHEBI:58710
name: UDP-beta-L-threo-pentopyranos-4-ulose(2-)
def: "Dianion of UDP-beta-L-threo-pentopyranos-4-ulose arising from deprotonation of the diphosphate function." []
synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URJZIQLTPCJVMW-QNSCKLTRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47028
is_a: CHEBI:59737

[Term]
id: CHEBI:58709
name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-)
def: "Dianion of UDP-4-deoxy-4-formamido-beta-L-arabinopyranose arising from deprotonation of the diphosphate function." []
synonym: "UDP-4-deoxy-4-formamido-beta-L-arabinose" RELATED [UniProt:]
synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGYFHZBDXXNYAX-RTXATJJPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47027
is_a: CHEBI:59737

[Term]
id: CHEBI:57527
name: GDP-alpha-D-mannose(2-)
def: "Conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "GDP-alpha-D-mannose dianion" RELATED [ChEBI:]
synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15820
is_a: CHEBI:59737

[Term]
id: CHEBI:57494
name: dTDP-4-dehydro-6-deoxy-L-mannose(2-)
def: "Dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-WPTIAVDBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15744
is_a: CHEBI:59737

[Term]
id: CHEBI:57510
name: dTDP-6-deoxy-beta-L-mannose(2-)
def: "Dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-6-deoxy-beta-L-mannose dianion" RELATED [ChEBI:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-CGAXJHMRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15774
is_a: CHEBI:59737

[Term]
id: CHEBI:57477
name: dTDP-glucose(2-)
def: "Dianion of dTDP-glucose arising from deprotonation of both OH groups of the diphosphate." []
synonym: "dTDP-glucose dianion" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-URARBOGNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15700
is_a: CHEBI:59737

[Term]
id: CHEBI:58885
name: UDP-alpha-D-glucose(2-)
def: "Dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety." []
synonym: "uridine 5'-[3-alpha-D-glucopyranosyl diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-JZMIEXBBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52249
is_a: CHEBI:59737

[Term]
id: CHEBI:58900
name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate(3-)
def: "Trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate trianion" RELATED [ChEBI:]
synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronate] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52775
is_a: CHEBI:59737

[Term]
id: CHEBI:57564
name: ADP-L-glycero-D-manno-heptose(2-)
def: "Dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "ADP-L-glycero-D-manno-heptose dianion" RELATED [ChEBI:]
synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-XRLZOAFQSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:15915

[Term]
id: CHEBI:57572
name: UDP-D-apiose(2-)
def: "Dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate." []
synonym: "UDP-D-apiose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYVORCSTSYHSPN-NJYNAKMISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:15933

[Term]
id: CHEBI:57582
name: dTDP-4-amino-4,6-dideoxy-D-glucose(1-)
def: "Conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring." []
synonym: "thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose anion" RELATED [ChEBI:]
synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-OZZQZGJZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15952
is_a: CHEBI:59737

[Term]
id: CHEBI:57596
name: dTDP-4-amino-4,6-dideoxy-D-galactose(1-)
def: "Conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring." []
synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose anion" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-WDQPOOCWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15972
is_a: CHEBI:59737

[Term]
id: CHEBI:59825
name: CMP-3-deoxy-D-manno-octulosonate(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-manno-octulosonic acid." []
synonym: "CMP-3-deoxy-D-manno-octulosonate dianion" RELATED [ChEBI:]
synonym: "CMP-3-deoxy-D-manno-octulosonate" RELATED [UniProt:]
synonym: "C17H24N3O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWWJKULNWGRYAS-XKKDATLGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:18014

[Term]
id: CHEBI:57608
name: CDP-ribitol(2-)
def: "Dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups." []
synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPJKHFICSGCNIR-HRENORGGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16022

[Term]
id: CHEBI:57619
name: CDP-abequose(2-)
def: "Dianion of CDP-abequose arising from deprotonation of the two free diphosphate OH groups." []
synonym: "CDP-abequose dianion" RELATED [ChEBI:]
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-RIGMPVOTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16049

[Term]
id: CHEBI:57631
name: dTDP-L-dihydrostreptose(2-)
def: "Dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups." []
synonym: "dTDP-L-dihydrostreptose anion" RELATED [ChEBI:]
synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOULRGSWJAXPFN-RJJWCKLQSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16081

[Term]
id: CHEBI:57632
name: UDP-alpha-D-xylose(2-)
alt_id: CHEBI:59456
def: "Dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups." []
synonym: "UDP-alpha-D-xylose dianion" RELATED [ChEBI:]
synonym: "UDP-alpha-D-xylose" RELATED [UniProt:]
synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-OCIMBMBZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16082

[Term]
id: CHEBI:58510
name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an  anionic diphosphate function and a protonated primary amino group." []
synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H50N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPNNOXCEDQJQS-NEYOZIGASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27392
is_a: CHEBI:59737

[Term]
id: CHEBI:59967
name: ADP-D-glycero-beta-D-manno-heptose(2-)
def: "Dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-D-glycero-beta-D-manno-heptose" RELATED [UniProt:]
synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-FQBROAFUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:59966

[Term]
id: CHEBI:17466
name: GDP-D-mannuronate
alt_id: CHEBI:21160
alt_id: CHEBI:13334
alt_id: CHEBI:5220
def: "A nucleotide-sugar oxoanion that has formula C16H20N5O17P2." []
synonym: "guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-D-mannuronate" EXACT [KEGG COMPOUND:]
synonym: "C16H20N5O17P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNBSDUDYNPJVCN-MVUGPJFESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21161
is_a: CHEBI:59737

[Term]
id: CHEBI:59971
name: GDP-D-glycero-alpha-D-manno-heptose(2-)
def: "Dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate." []
synonym: "guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-D-glycero-alpha-D-manno-heptose" RELATED [UniProt:]
synonym: "C17H25N5O17P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRUXIQZFNLQZQA-LNASZZQASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:59969

[Term]
id: CHEBI:60009
name: UDP-6-sulfoquinovose(3-)
def: "Trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3." []
synonym: "UDP-6-sulfoquinovose" RELATED [UniProt:]
synonym: "uridine 5'-[3-(6-deoxy-6-sulfonato-alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "uridine 5'-[3-(6-sulfonato-alpha-D-quinovopyranosyl) diphosphate]" RELATED [ChEBI:]
synonym: "C15H21N2O19P2S" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15855
is_a: CHEBI:59737

[Term]
id: CHEBI:57812
name: CMP-N-acetyl-beta-neuraminate(2-)
def: "Dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." []
synonym: "CMP-N-acetyl-beta-neuraminate dianion" RELATED [ChEBI:]
synonym: "CMP-N-acetyl-beta-neuraminate" RELATED [UniProt:]
synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29N4O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16556
is_a: CHEBI:59737

[Term]
id: CHEBI:59457
name: 1-(5-phosphonatoribosyl)-5'-AMP(4-)
def: "Tetraanion of 1-(5-phosphoribosyl)-5'-AMP arising from global deprotonation of both phosphate groups; major species at pH 7.3." []
synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)adenosine 5'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-phosphonato-D-ribofuranosyl)-5'-adenylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-phosphoribosyl)-5'-AMP" RELATED [UniProt:]
synonym: "1-(5-phosphonatoribosyl)-5'-AMP tetraanion" RELATED [ChEBI:]
synonym: "C15H19N5O14P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTQMRTSPTLIIHM-KEOHHSTQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:18374

[Term]
id: CHEBI:57635
name: UDP-alpha-D-galacturonate(3-)
def: "Trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups." []
synonym: "UDP-alpha-D-galacturonate" RELATED [UniProt:]
synonym: "UDP-alpha-D-galacturonate trianion" RELATED [ChEBI:]
synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16085
is_a: CHEBI:59737

[Term]
id: CHEBI:57638
name: GDP-6-deoxy-alpha-D-talose(2-)
def: "Dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-6-deoxy-alpha-D-talose dianion" RELATED [ChEBI:]
synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-UUZHTGJLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16097

[Term]
id: CHEBI:57649
name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)
alt_id: CHEBI:62829
def: "Dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.  It is an intermediate in dTDP-rhamnose biosynthesis." []
synonym: "dTDP-6-deoxy-alpha-D-xylo-4-hexulose(2-)" RELATED [ChEBI:]
synonym: "dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose(2-)" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose dianion" RELATED [ChEBI:]
synonym: "dTDP-D-xylo-hexulose" RELATED [SUBMITTER:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-UCBTUHGZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16128
is_a: CHEBI:59737

[Term]
id: CHEBI:57715
name: UDP-N-acetyl-D-mannosamine(2-)
def: "Dianion of UDP-N-acetyl-D-mannosamine arising from deprotonation of the diphosphate; major species at pH 7.3." []
synonym: "UDP-N-acetyl-D-mannosamine dianion" RELATED [ChEBI:]
synonym: "UDP-N-acetyl-D-mannosamine" RELATED [UniProt:]
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-GURWZFJLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16287
is_a: CHEBI:59737

[Term]
id: CHEBI:57823
name: 4-CDP-2-C-methyl-D-erythritol(2-)
def: "Dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "4-CDP-2-C-methyl-D-erythritol dianion" RELATED [ChEBI:]
synonym: "5'-O-{[({[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl]oxy}phosphinato)oxy]phosphinato}cytidine" RELATED [ChEBI:]
synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFAUKWZNPVBCFF-XHIBXCGHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16578
is_a: CHEBI:59737

[Term]
id: CHEBI:57919
name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-)
def: "Tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3." []
synonym: "4-CDP-2-C-methyl-D-erythritol 2-phosphate" RELATED [UniProt:]
synonym: "4-CDP-2-C-methyl-D-erythritol 2-phosphate tetraanion" RELATED [ChEBI:]
synonym: "5'-O-[{[{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphinatooxy)butyl]oxy}(hydroxy)phosphinato]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N3O17P3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTJXTKBIUVFUAR-XHIBXCGHSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16840
is_a: CHEBI:59737

[Term]
id: CHEBI:60101
name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-)
def: "Dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose dianion" RELATED [ChEBI:]
synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose" RELATED [UniProt:]
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-QEEJMIEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52225
is_a: CHEBI:59737

[Term]
id: CHEBI:57705
name: UDP-N-acetyl-alpha-D-glucosamine(2-)
def: "Dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-alpha-D-glucosamine dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16264
is_a: CHEBI:59737

[Term]
id: CHEBI:57771
name: UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-)
def: "Trianion of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine arising from deprotonation of diphosphate and carboxy groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine trianion" RELATED [ChEBI:]
synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxylatoethenyl)-2-deoxy-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26N3O19P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEGZZYPUNCJHKP-YBNLJDIKSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16435
is_a: CHEBI:59737

[Term]
id: CHEBI:57807
name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3." []
synonym: "uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose anion" RELATED [ChEBI:]
synonym: "C17H27N4O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUUMLYWEEZBCQR-FMASKQBNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16549
is_a: CHEBI:59737

[Term]
id: CHEBI:57810
name: UDP-4-dehydro-6-deoxy-D-glucose(2-)
def: "Dianion of UDP-4-dehydro-6-deoxy-D-glucose; major species at pH 7.3." []
synonym: "UDP-4-dehydro-6-deoxy-D-glucose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDWGQQADOIMFOI-JOCQNMFKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16553
is_a: CHEBI:59737

[Term]
id: CHEBI:57821
name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)
def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3." []
synonym: "uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-azaniumylbutyl)-2,13-dicarboxylato-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine trianion" RELATED [ChEBI:]
synonym: "C40H62N9O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFMVORMCVGOQKR-FQSOPKRZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16574
is_a: CHEBI:59737
is_a: CHEBI:60334

[Term]
id: CHEBI:57837
name: dTDP-4-dehydro-6-deoxy-D-galactose(2-)
def: "Dianion of dTDP-4-dehydro-6-deoxy-D-galactose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "dTDP-4-dehydro-6-deoxy-D-galactose dianion" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16620
is_a: CHEBI:59737

[Term]
id: CHEBI:57847
name: UDP-N-acetyl-D-galactosamine(2-)
def: "Dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-D-galactosamine dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-LDDHHVEYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16650
is_a: CHEBI:59737

[Term]
id: CHEBI:57863
name: ADP-D-glycero-D-manno-heptose(2-)
def: "Dianion of ADP-D-glycero-D-manno-heptose; major species at pH 7.3." []
synonym: "ADP-D-glycero-D-manno-heptose dianion" RELATED [ChEBI:]
synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-RQWOTHMISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:16693

[Term]
id: CHEBI:57931
name: D-ribofuranosyl-ADP(2-)
def: "A nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "adenosine 5'-[3-(D-ribofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N5O14P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDMADEZQMYCSNO-TYASJMOZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16864
is_a: CHEBI:59737

[Term]
id: CHEBI:57945
name: NADH(2-)
def: "Dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3." []
synonym: "NADH dianion" RELATED [ChEBI:]
synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16908
is_a: CHEBI:59737

[Term]
id: CHEBI:57953
name: UDP-N-acetylmuramoyl-L-alaninate(3-)
def: "Trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3." []
synonym: "UDP-N-acetylmuramoyl-L-alaninate trianion" RELATED [ChEBI:]
synonym: "C23H33N4O20P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTMMCWJNQNKACG-CPDMUANVSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16932
is_a: CHEBI:59737

[Term]
id: CHEBI:57964
name: GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-)
def: "Dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "GDP-4-dehydro-6-deoxy-alpha-D-mannose dianion" RELATED [ChEBI:]
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16955
is_a: CHEBI:59737

[Term]
id: CHEBI:57967
name: ADP-D-ribose(2-)
def: "A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "D-ribofuranos-5-yl-ADP dianion" RELATED [ChEBI:]
synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N5O14P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRNWOUGRCWSEMX-TYASJMOZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16960
is_a: CHEBI:59737

[Term]
id: CHEBI:57968
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-)
def: "Tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate tetraanion" RELATED [ChEBI:]
synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamato-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} diphosphate)" RELATED [ChEBI:]
synonym: "C28H39N5O23P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJZCATPXPWFLHF-DNMPHPEFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16970
is_a: CHEBI:59737

[Term]
id: CHEBI:57984
name: GDP-L-fucose(2-)
def: "Dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "GDP-L-fucose dianion" RELATED [ChEBI:]
synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-QIXZNPMTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17009
is_a: CHEBI:59737

[Term]
id: CHEBI:58060
name: UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-)
def: "Trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine trianion" RELATED [ChEBI:]
synonym: "C23H35N3O25P3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQKQKKAIMXCPIL-WBOHVKRLSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17222
is_a: CHEBI:59737

[Term]
id: CHEBI:58078
name: CDP-3,6-dideoxy-D-mannose(2-)
def: "Dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "CDP-3,6-dideoxy-D-mannose dianion" RELATED [ChEBI:]
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-AFDCTPMMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:17259

[Term]
id: CHEBI:58086
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-)
def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alaninate trianion" RELATED [ChEBI:]
synonym: "C40H62N9O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(58)44-18(3)38(63)64)43-35(61)21(8-6-7-12-41)47-36(62)22(9-10-26(53)54)46-33(59)17(2)42-34(60)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)49-13-11-25(52)48-40(49)65/h11,13,16-19,21-24,27-31,37,39,50,55-57H,6-10,12,14-15,41H2,1-5H3,(H,42,60)(H,43,61)(H,44,58)(H,45,51)(H,46,59)(H,47,62)(H,53,54)(H,63,64)(H,66,67)(H,68,69)(H,48,52,65)/p-3/t16-,17+,18-,19?,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAXSYKNMKWGHOF-QCPWMREWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17277
is_a: CHEBI:59737
is_a: CHEBI:60334

[Term]
id: CHEBI:58099
name: dTDP-6-deoxy-L-talose(2-)
def: "Dianion of dTDP-6-deoxy-L-talose arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "dTDP-6-deoxy-L-talose dianion" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-QUZYTLNHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17307
is_a: CHEBI:59737

[Term]
id: CHEBI:58106
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-)
def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate trianion" RELATED [ChEBI:]
synonym: "C43H67N10O27P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOIHXKOMJNILFH-OJLNBEQTSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17329
is_a: CHEBI:60334
is_a: CHEBI:59737

[Term]
id: CHEBI:58110
name: CDP-3,6-dideoxy-D-glucose(2-)
def: "Dianion of CDP-3,6-dideoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "CDP-3,6-dideoxy-D-glucose dianion" RELATED [ChEBI:]
synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-WRAWDCBKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17338
is_a: CHEBI:59737

[Term]
id: CHEBI:58127
name: GDP-D-glucose(2-)
def: "Dianion of GDP-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "GDP-D-glucose dianion" RELATED [ChEBI:]
synonym: "GDP-D-glucose" RELATED [UniProt:]
synonym: "guanosine 5'-[3-(D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-ZQVROCHNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17383
is_a: CHEBI:59737

[Term]
id: CHEBI:62230
name: GDP-alpha-D-glucose(2-)
def: "A GDP-D-glucose(2-) having alpha-configuration at the anomeric centre." []
synonym: "GDP-alpha-D-glucose" RELATED [ChEBI:]
synonym: "GDP-alpha-D-glucose" RELATED [UniProt:]
synonym: "GDP-alpha-D-glucose dianion" RELATED [ChEBI:]
synonym: "guanosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58127
relationship: is_conjugate_base_of CHEBI:62254

[Term]
id: CHEBI:58166
name: CDP-4-dehydro-6-deoxy-D-glucose(2-)
def: "Dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "CDP-4-dehydro-6-deoxy-D-glucose dianion" RELATED [ChEBI:]
synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUBYMNIINUUJLL-JOCQNMFKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17494
is_a: CHEBI:59737

[Term]
id: CHEBI:58172
name: dTDP-D-fucose(2-)
def: "Dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-fucose dianion" RELATED [ChEBI:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-WDQPOOCWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:17510

[Term]
id: CHEBI:58224
name: GDP-6-deoxy-alpha-D-mannose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3." []
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-6-deoxy-alpha-D-mannose dianion" RELATED [ChEBI:]
synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-GDJBGNAASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17661
is_a: CHEBI:59737

[Term]
id: CHEBI:58271
name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3." []
synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine dianion" RELATED [ChEBI:]
synonym: "C43H75N3O20P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOJCFMYSTWNMQW-LNGUGUEYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17787
is_a: CHEBI:59737

[Term]
id: CHEBI:58283
name: CDP-4-dehydro-3,6-dideoxy-D-glucose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose)diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose dianion" RELATED [ChEBI:]
synonym: "C15H21N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATWFRMXXZBEPM-DJVIQRSOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17817
is_a: CHEBI:59737

[Term]
id: CHEBI:58302
name: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose dianion" RELATED [ChEBI:]
synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-UZBREDNWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17867
is_a: CHEBI:59737

[Term]
id: CHEBI:58309
name: UDP-N-acetylmuramate(3-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3." []
synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranosyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylmuramate trianion" RELATED [ChEBI:]
synonym: "UDP-N-acetylmuramate" RELATED [ChEBI:]
synonym: "C20H28N3O19P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQBRVZNDBBMBLJ-VZUUOWJQSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17882
is_a: CHEBI:59737

[Term]
id: CHEBI:58341
name: UDP-L-arabinose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3." []
synonym: "uridine 5'-[3-(L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-arabinose dianion" RELATED [ChEBI:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-OKQNPRBNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:17983

[Term]
id: CHEBI:58355
name: GDP-L-galactose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3." []
synonym: "GDP-L-galactose dianion" RELATED [ChEBI:]
synonym: "guanosine 5'-[3-(L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-QIXZNPMTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18038
is_a: CHEBI:59737

[Term]
id: CHEBI:61454
name: GDP-beta-L-galactose(2-)
def: "A GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment." []
synonym: "GDP-beta-L-galactose" RELATED [UniProt:]
synonym: "GDP-beta-L-galactose dianion" RELATED [ChEBI:]
synonym: "C16H23N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-JGQUBWHWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58355
relationship: is_conjugate_base_of CHEBI:42660

[Term]
id: CHEBI:58367
name: UDP-D-glucose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3." []
synonym: "UDP-Glc(2-)" RELATED [ChEBI:]
synonym: "UDP-D-glucose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-D-glucopyranosyl  diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-RDKQLNKOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18066
is_a: CHEBI:59737

[Term]
id: CHEBI:58376
name: CMP-N-glycoloyl-beta-neuraminate(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3." []
synonym: "CMP-N-glycoloyl-beta-neuraminate" RELATED [ChEBI:]
synonym: "CMP-N-glycoloyl-beta-neuraminate dianion" RELATED [ChEBI:]
synonym: "C20H29N4O17P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOEWKBQADMRCLO-UIUGZIMDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18098
is_a: CHEBI:59737

[Term]
id: CHEBI:60981
name: UDP-rhamnose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose." []
synonym: "UDP-rhamnose dianions" RELATED [ChEBI:]
synonym: "UDP-rhamnose" RELATED [UniProt:]
synonym: "UDP-rhamnose dianion" RELATED [ChEBI:]
synonym: "C15H22N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRDCJEIZVLVWNC-MJIHKOFYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_acid_of CHEBI:63061

[Term]
id: CHEBI:58153
name: UDP-L-rhamnose(2-)
def: "A UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3." []
synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "uridine 5'-[3-(L-rhamnopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-rhamnose dianion" RELATED [ChEBI:]
synonym: "C15H22N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRDCJEIZVLVWNC-BHELSUTKSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17454
is_a: CHEBI:60981

[Term]
id: CHEBI:61385
name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine; major species at pH 7.3." []
synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine" RELATED [ChEBI:]
synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine dianion" RELATED [ChEBI:]
synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine" RELATED [UniProt:]
synonym: "C29H49N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPNNOXCEDQJQS-FPQDMJDASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61440

[Term]
id: CHEBI:61383
name: dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose." []
synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose dianion" RELATED [ChEBI:]
synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" RELATED [UniProt:]
synonym: "thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" RELATED [ChEBI:]
synonym: "C18H27N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXQWYBLXUELDA-KSGKDKBISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28294
is_a: CHEBI:59737

[Term]
id: CHEBI:61457
name: UDP-beta-L-arabinopyranose(2-)
def: "A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose." []
synonym: "UDP-beta-L-arabinopyranose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-diphospho-beta-L-arabinopyranose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-beta-L-Arap dianion" RELATED [ChEBI:]
synonym: "UDP-beta-L-arabinopyranose" RELATED [UniProt:]
synonym: "uridine 5'-diphospho-beta-L-arabinopyranose(2-)" RELATED [ChEBI:]
synonym: "UDP-beta-L-Arap(2-)" RELATED [ChEBI:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61455

[Term]
id: CHEBI:61463
name: UDP-beta-L-arabinofuranose(2-)
def: "A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose." []
synonym: "uridine 5'-[3-(L-arabinofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-beta-L-Araf dianion" RELATED [ChEBI:]
synonym: "UDP-beta-L-arabinofuranose" RELATED [UniProt:]
synonym: "UDP-beta-L-arabinofuranose dianion" RELATED [ChEBI:]
synonym: "uridine 5'-diphospho-beta-L-arabinofuranose(2-)" RELATED [ChEBI:]
synonym: "UDP-beta-L-Araf(2-)" RELATED [ChEBI:]
synonym: "uridine 5'-diphospho-beta-L-arabinofuranose dianion" RELATED [ChEBI:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGNZSCRNMXQWNR-IAZOVDBXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61460

[Term]
id: CHEBI:61494
name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-)
def: "A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3." []
synonym: "UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine" RELATED [SUBMITTER:]
synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine" RELATED [UniProt:]
synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine" RELATED [ChEBI:]
synonym: "UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine dianion" RELATED [ChEBI:]
synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" RELATED [SUBMITTER:]
synonym: "C31H51N3O19P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-MPLCHSTDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61537

[Term]
id: CHEBI:61506
name: ADP-L-glycero-beta-D-manno-heptose(2-)
def: "A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3." []
synonym: "ADP-L-glycero-beta-D-manno-heptose" RELATED [ChEBI:]
synonym: "ADP-L-glycero-beta-D-manno-heptose dianion" RELATED [ChEBI:]
synonym: "ADP-L-glycero-beta-D-manno-heptose" RELATED [UniProt:]
synonym: "C17H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-DTBZDYEHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61530

[Term]
id: CHEBI:61562
name: dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-)
def: "The nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups." []
synonym: "thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-acetamido-4,6-dideoxy-D-galactose" RELATED [UniProt:]
synonym: "TDP-Fuc4NAc (2-)" RELATED [SUBMITTER:]
synonym: "C18H27N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXQWYBLXUELDA-ZCVKINLTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:61661

[Term]
id: CHEBI:57498
name: ADP alpha-D-glucoside(2-)
def: "A nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside." []
synonym: "ADP alpha-D-glucoside dianion" RELATED [ChEBI:]
synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-D-glucose" RELATED [UniProt:]
synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15751
is_a: CHEBI:59737

[Term]
id: CHEBI:62241
name: UDP-N-acetyl-beta-L-fucosamine(2-)
def: "A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3." []
synonym: "UDP-N-acetyl-L-fucosamine" RELATED [UniProt:]
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactose(2-)" RELATED [SUBMITTER:]
synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INJACODUUNZJCO-NAGKVERXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:62407

[Term]
id: CHEBI:62372
name: UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-)
def: "Dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." []
synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-talose" RELATED [UniProt:]
synonym: "UDP-L-PneNAc(2-)" RELATED [SUBMITTER:]
synonym: "UDP-N-acetyl-6-deoxy-beta-L-talosamine(2-)" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INJACODUUNZJCO-GOGQOHCTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:62411

[Term]
id: CHEBI:62375
name: UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3." []
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose" RELATED [UniProt:]
synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-HZUXRPHDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:62420

[Term]
id: CHEBI:62377
name: UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose" RELATED [UniProt:]
synonym: "C17H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-BFGNOKPYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:62428

[Term]
id: CHEBI:62830
name: dTDP-4-dehydro-beta-L-rhamnose(2-)
def: "The nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group.  Intermediate in dTDP-rhamnose biosynthesis." []
synonym: "dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose(2-)" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-L-lyxo-hexulose" RELATED [SUBMITTER:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-LPVGZGSHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:45868

[Term]
id: CHEBI:63260
name: dTDP-alpha-D-desosamine(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group." []
synonym: "dTDP-alpha-D-desosamine anion" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose anion" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)" RELATED [ChEBI:]
synonym: "thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylazaniumyl)-alpha-D-xylo-hexopyranosyl] diphosphate}" RELATED [ChEBI:]
synonym: "C18H30N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFPCARSBUVGIOB-BKRCCOPCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:10520

[Term]
id: CHEBI:63262
name: dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group." []
synonym: "thymidine 5'-[3-(3-azaniumyl-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) diphosphate]" RELATED [ChEBI:]
synonym: "C16H26N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOBHOLDACULIR-YIQYKESKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737

[Term]
id: CHEBI:63265
name: dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group." []
synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose(1-)" RELATED [ChEBI:]
synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose anion" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranosyl) diphosphate]" RELATED [ChEBI:]
synonym: "dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose anion" RELATED [ChEBI:]
synonym: "C16H26N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVYJLJOGNUNRJK-HALQBZCBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:63264

[Term]
id: CHEBI:63268
name: dTDP-alpha-D-mycaminose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group." []
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose(1-)" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose anion" RELATED [ChEBI:]
synonym: "dTDP-alpha-D-mycaminose anion" RELATED [ChEBI:]
synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-glucopyranosyl] diphosphate}" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose(1-)" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose anion" RELATED [ChEBI:]
synonym: "C18H30N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJJNPDQFXCRKOA-WHRNYZGVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:29728

[Term]
id: CHEBI:63269
name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose." []
synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose(2-)" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) diphosphate]" RELATED [ChEBI:]
synonym: "dTDP-3-keto-6-deoxy-alpha-D-glucose(2-)" RELATED [ChEBI:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTUIYEAZCHHLMA-BGLXAFIRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:27678

[Term]
id: CHEBI:63277
name: UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3." []
synonym: "4-azaniumyl-4,6-dideoxy-N-acetyl-alpha-D-glucosamine(1-)" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucopyranosyl) diphosphate]" RELATED [ChEBI:]
synonym: "C17H27N4O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUUMLYWEEZBCQR-UINYWEPJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:63273

[Term]
id: CHEBI:63303
name: dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3." []
synonym: "dTDP-3-dehydro-6-deoxy-alpha-D-galactose" RELATED [UniProt:]
synonym: "thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTUIYEAZCHHLMA-FFPQXXRNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:63302

[Term]
id: CHEBI:63304
name: dTDP-D-ravidosamine(1-)
def: "A nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3." []
synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-galactopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJJNPDQFXCRKOA-ZESIZBGXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:63202

[Term]
id: CHEBI:63305
name: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(2-)
def: "A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3." []
synonym: "thymidine 5'-{3-[3-amino-3,6-dideoxy-alpha-D-galactopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose" RELATED [UniProt:]
synonym: "C16H25N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVYJLJOGNUNRJK-FQLHZTMTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59737
relationship: is_conjugate_base_of CHEBI:63286

[Term]
id: CHEBI:58908
name: L-galactose 1-phosphate(2-)
def: "Dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "L-galactose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphonato-L-galactopyranose" RELATED [IUPAC:]
synonym: "L-galactopyranose-1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-DHVFOXMCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:53025
is_a: CHEBI:58945

[Term]
id: CHEBI:60389
name: alpha-L-galactose 1-phosphate(2-)
def: "Dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "alpha-L-galactose 1-phosphate" RELATED [UniProt:]
synonym: "1-O-phosphonato-alpha-L-galactopyranose" RELATED [ChEBI:]
synonym: "alpha-L-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-KGJVWPDLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58908
relationship: is_conjugate_base_of CHEBI:60465

[Term]
id: CHEBI:58909
name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate(1-)
def: "Conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate arising from deprotonation of the free OH group of the phosphate." []
synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl undecaprenyl phosphate anion" RELATED [ChEBI:]
synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate anion" RELATED [ChEBI:]
synonym: "Undecaprenyl phosphate alpha-L-Ara4FN(1-)" RELATED [ChEBI:]
synonym: "4-deoxy-4-formamido-1-O-(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl phosphate alpha-L-Ara4FN anion" RELATED [ChEBI:]
synonym: "C61H99NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:53028
is_a: CHEBI:58945

[Term]
id: CHEBI:58914
name: all-trans-polyprenyl diphosphate(3-)
def: "Trianion of all-trans-polyprenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." []
synonym: "all-trans-polyprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "an all-trans-polyprenyl diphosphate" RELATED [UniProt:]
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonatooxy)phosphinato]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55337
is_a: CHEBI:58945

[Term]
id: CHEBI:58923
name: lipoyl-AMP(1-)
def: "Conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group." []
synonym: "5'-O-({[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipoyl-AMP anion" RELATED [ChEBI:]
synonym: "C18H25N5O8PS2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10?,11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWEGOCJRZOKSOE-NLJBGGCZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:55451
is_a: CHEBI:58945

[Term]
id: CHEBI:57538
name: orotidine 5'-phosphate(3-)
def: "Trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "orotidine 5'-phosphate trianion" RELATED [ChEBI:]
synonym: "6-carboxylato-5'-O-phosphonatouridine" RELATED [ChEBI:]
synonym: "2,6-dioxo-3-(5-O-phosphonato-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N2O11P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15842
is_a: CHEBI:58945

[Term]
id: CHEBI:57539
name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-)
def: "Octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups." []
synonym: "1D-myo-inositol 3,4,5,6-tetrakisphosphate octaanion" RELATED [ChEBI:]
synonym: "1L-myo-inositol 1,4,5,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15844
is_a: CHEBI:58945

[Term]
id: CHEBI:57540
name: NAD(1-)
def: "An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety." []
synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "NAD(+)" RELATED [UniProt:]
synonym: "NAD anion" RELATED [ChEBI:]
synonym: "C21H26N7O14P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15846
is_a: CHEBI:58945

[Term]
id: CHEBI:57547
name: CDP-N-methylethanolamine(1-)
def: "Conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group." []
synonym: "CDP-N-methylethanolamine anion" RELATED [ChEBI:]
synonym: "cytidine 5'-{3-[2-(methylazaniumyl)ethyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N4O11P2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSPRLQAZJOAGFP-QCNRFFRDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15868
is_a: CHEBI:58945

[Term]
id: CHEBI:57623
name: prenyl diphosphate(3-)
def: "Trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups." []
synonym: "prenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "dimethylallyl pyrophosphate" RELATED [ChEBI:]
synonym: "prenyl pyrophosphate trianion" RELATED [ChEBI:]
synonym: "Dimethylallyl pyrophosphate trianion" RELATED [ChEBI:]
synonym: "3-methylbut-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16057
is_a: CHEBI:58945

[Term]
id: CHEBI:128753
name: (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-)
def: "Trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." []
synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate" RELATED [UniProt:]
synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(E)-4-hydroxy-3-methyl-but-2-enyl pyrophosphate" RELATED [ChEBI:]
synonym: "(2E)-4-hydroxy-3-methylbut-2-enyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "HMBPP" RELATED [ChEBI:]
synonym: "C5H9O8P2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDSIZRKJVDMQOQ-GORDUTHDSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15664

[Term]
id: CHEBI:128769
name: isopentenyl diphosphate(3-)
def: "Trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate." []
synonym: "3-methylbut-3-enyl pyrophosphate" RELATED [ChEBI:]
synonym: "3-methylbut-3-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopentenyl pyrophosphate" RELATED [ChEBI:]
synonym: "3-methylbut-3-enyl diphosphate" RELATED [ChEBI:]
synonym: "isopentenyl diphosphate" RELATED [UniProt:]
synonym: "3-methylbut-3-enyl diphosphate trianion" RELATED [ChEBI:]
synonym: "C5H9O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16584

[Term]
id: CHEBI:59759
name: ethyl hydrogen phosphate(1-)
def: "Conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate." []
synonym: "monoethyl hydrogen phosphate" RELATED [ChEBI:]
synonym: "monoethyl phosphate" RELATED [ChEBI:]
synonym: "ethyl hydrogen phosphate anion" RELATED [ChEBI:]
synonym: "ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MEP" RELATED [ChEBI:]
synonym: "C2H6O4P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:42383
relationship: is_conjugate_acid_of CHEBI:59760

[Term]
id: CHEBI:59760
name: ethyl phosphate(2-)
def: "Dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl phosphate dianion" RELATED [ChEBI:]
synonym: "MEP" RELATED [ChEBI:]
synonym: "C2H5O4P" RELATED FORMULA [ChEBI:]
synonym: "CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:59759

[Term]
id: CHEBI:59761
name: methyl phosphate(2-)
def: "Dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "methyl phosphate dianion" RELATED [ChEBI:]
synonym: "MMP" RELATED [ChEBI:]
synonym: "monomethyl phosphate" RELATED [ChEBI:]
synonym: "methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3O4P" RELATED FORMULA [ChEBI:]
synonym: "COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAAULPUQFIIOTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:340824

[Term]
id: CHEBI:59762
name: N-(5'-phosphonatopyridoxyl)-D-alaninate(2-)
def: "Dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." []
synonym: "(2R)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5'-phosphonatopyridoxyl)-D-alaninate dianion" RELATED [ChEBI:]
synonym: "PPL-D-alanine(1-)" RELATED [ChEBI:]
synonym: "PPL-D-alanine" RELATED [ChEBI:]
synonym: "PPL-D-alanine anion" RELATED [ChEBI:]
synonym: "C11H15N2O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:44743

[Term]
id: CHEBI:59763
name: N-(5'-phosphonatopyridoxyl)-L-alaninate(2-)
def: "Dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." []
synonym: "PPL-L-alanine" RELATED [ChEBI:]
synonym: "PPL-L-alanine(1-)" RELATED [ChEBI:]
synonym: "N-(5'-phosphonatopyridoxyl)-L-alaninate dianion" RELATED [ChEBI:]
synonym: "PPL-L-alanine anion" RELATED [ChEBI:]
synonym: "(2S)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N2O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WACJCHFWJNNBPR-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:44770

[Term]
id: CHEBI:59766
name: N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)
def: "Dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups and the secondary amino group and pyridine nitrogen protonated." []
synonym: "N(epsilon)-acetyl-N(alpha)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)" RELATED [ChEBI:]
synonym: "(2S)-6-acetamido-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate dianion" RELATED [ChEBI:]
synonym: "C16H24N3O8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/p-2/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQGOSPTVQVGUON-AWEZNQCLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:59767

[Term]
id: CHEBI:57551
name: S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-)
def: "Dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate." []
synonym: "(2R)-2-hydroxy-1-(methylsulfanyl)-3-(phosphonatooxy)propan-1-one" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O6PS" RELATED FORMULA [ChEBI:]
synonym: "CSC(=O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSSDMJHMYISZJU-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15880
is_a: CHEBI:58945
is_a: CHEBI:51277

[Term]
id: CHEBI:57553
name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-)
def: "Tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate." []
synonym: "P(1),P(4)-bis(5'-guanosyl) tetraphosphate anion" RELATED [ChEBI:]
synonym: "P(1),P(4)-bis(5'-guanosyl) tetraphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N10O21P4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLGWXCQXRSSQPO-MHARETSRSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15883
is_a: CHEBI:58945

[Term]
id: CHEBI:57559
name: alpha-D-xylose 1-phosphate(2-)
def: "Dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "alpha-D-xylose 1-phosphate" RELATED [UniProt:]
synonym: "alpha-D-xylose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:]
synonym: "alpha-D-xylopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-KKQCNMDGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15902
is_a: CHEBI:58945

[Term]
id: CHEBI:57566
name: dCMP(2-)
def: "Dianion of 2'-deoxycytosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "2'-deoxy-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dCMP dianion" RELATED [ChEBI:]
synonym: "2'-deoxycytosine 5'-monophosphate(2-)" RELATED [ChEBI:]
synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15918
is_a: CHEBI:58945

[Term]
id: CHEBI:456216
name: ADP(3-)
def: "Trianion of adenosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate." []
synonym: "adenosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP" RELATED [UniProt:]
synonym: "5'-O-[(phosphonatooxy)phosphinato]adenosine" RELATED [ChEBI:]
synonym: "ADP trianion" RELATED [ChEBI:]
synonym: "C10H12N5O10P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16761

[Term]
id: CHEBI:59776
name: D-glyceraldehyde 3-phosphate(2-)
def: "Dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "(2R)-2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glyceraldehyde 3-phosphate" RELATED [UniProt:]
synonym: "D-glyceraldehyde 3-phosphate dianion" RELATED [ChEBI:]
synonym: "C3H5O6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29052
is_a: CHEBI:58945

[Term]
id: CHEBI:57577
name: poly(glycerol phosphate) anion macromolecule
def: "The polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate)." []
synonym: "poly(glycerol phosphate) anion" RELATED [ChEBI:]
synonym: "alpha-[(2,3-dihydroxypropoxy)phosphinato]-omega-oxidopoly[oxy(2-hydroxypropane-1,3-diyl)oxyphosphinato]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O11P2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15943
is_a: CHEBI:58945
is_a: CHEBI:37997

[Term]
id: CHEBI:57579
name: D-fructose 6-phosphate(2-)
def: "Dianion of D-fructose 6-phosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "D-fructose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "6-O-phosphonato-D-fructose" RELATED [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15946

[Term]
id: CHEBI:57584
name: aldehydo-D-glucose 6-phosphate(2-)
def: "Dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate." []
synonym: "aldehydo-D-glucose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "aldehydo-D-glucose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-D-glucose" RELATED [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15954
is_a: CHEBI:58945

[Term]
id: CHEBI:57590
name: O-phosphonato-L-homoserine(2-)
def: "Dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15961

[Term]
id: CHEBI:57597
name: sn-glycerol 3-phosphate(2-)
def: "Dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "(2R)-3-(phosphonatooxy)propane-1,2-diol" RELATED [ChEBI:]
synonym: "(2R)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-glycerol 3-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15978
is_a: CHEBI:58945

[Term]
id: CHEBI:50105
name: TNP-ATP(5-)
def: "An organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP." []
synonym: "2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12N8O19P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1/p-4/t7-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBOSGVHTINDAV-UHEGPQQHSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50104
is_a: CHEBI:58945

[Term]
id: CHEBI:30616
name: ATP(4-)
def: "Tetraanion of adenosine 5'-triphosphate arising from global deprotonation of the triphosphate OH groups." []
synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "atp" RELATED [IUPAC:]
synonym: "ATP" RELATED [UniProt:]
synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:57299

[Term]
id: CHEBI:57599
name: N-acyl-D-glucosamine 6-phosphate(2-)
def: "Dianion of N-acyl-D-glucosamine 6-phosphate arising from deprotonation of the phosphate OH groups." []
synonym: "N-acyl-D-glucosamine 6-phosphate dianion" RELATED [ChEBI:]
synonym: "N-acyl-D-glucosamine 6-phosphate" RELATED [UniProt:]
synonym: "C7H11NO9PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15993

[Term]
id: CHEBI:57600
name: GTP(3-)
def: "Trianion of GTP arising from deprotonation of three of the four phosphate OH groups." []
synonym: "GTP trianion" RELATED [ChEBI:]
synonym: "GTP(3-)" EXACT [UniProt:]
synonym: "C10H13N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15996
is_a: CHEBI:58945
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:37565

[Term]
id: CHEBI:57602
name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-)
def: "Trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups." []
synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8N5O8P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCQGJGLSOWZZON-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15998
is_a: CHEBI:58945
is_a: CHEBI:36942

[Term]
id: CHEBI:57604
name: 3-phosphonato-D-glyceroyl phosphate(4-)
def: "Tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups." []
synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phosphonato-D-glyceroyl phosphate tetraanion" RELATED [ChEBI:]
synonym: "C3H4O10P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJQLQCAXBUHEAZ-UWTATZPHSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16001
is_a: CHEBI:58945

[Term]
id: CHEBI:57607
name: oleandomycin 2'-O-phosphate(1-)
def: "The conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group." []
synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-2-O-phosphonato-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleandomycin 2'-O-phosphate anion" RELATED [ChEBI:]
synonym: "C35H61NO15P" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGECXLDCKVMKRN-KPBLUZLMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16021
is_a: CHEBI:58945

[Term]
id: CHEBI:57930
name: nucleoside diphosphate(3-)
def: "Trianion of nucleoside diiphosphate arising from deprotonation of all three free OH groups of the diphosphate; major species at pH 7.3." []
synonym: "a nucleoside diphosphate" RELATED [UniProt:]
synonym: "nucleoside diphosphate trianion" RELATED [ChEBI:]
synonym: "ribonucleoside diphosphate(3-)" RELATED [ChEBI:]
synonym: "NDP trianion" RELATED [ChEBI:]
synonym: "NDP(3-)" RELATED [ChEBI:]
synonym: "ribonucleoside diphosphate trianion" RELATED [ChEBI:]
synonym: "C5H8O10P2R" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16862
is_a: CHEBI:58945

[Term]
id: CHEBI:57615
name: 2-deoxy-D-glucose 6-phosphate(2-)
def: "Dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "2-deoxy-D-glucose 6-phosphate trianion" RELATED [ChEBI:]
synonym: "2-deoxy-D-arabino-hexose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-6-O-phosphonato-D-arabino-hexose" RELATED [ChEBI:]
synonym: "C6H11O8P" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBPFNOMGYSRGQZ-PBXRRBTRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16043
is_a: CHEBI:58945

[Term]
id: CHEBI:57617
name: alpha-D-galactosyl undecaprenyl diphosphate(2-)
def: "Dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups." []
synonym: "alpha-D-galactosyl undecaprenyl diphosphate dianion" RELATED [ChEBI:]
synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H100O12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WADQQVAMGZIDFQ-NOHJVBJWSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16046
is_a: CHEBI:58945
is_a: CHEBI:26185

[Term]
id: CHEBI:57618
name: FMNH2(2-)
def: "Dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups." []
synonym: "reduced FMN(2-)" RELATED [ChEBI:]
synonym: "reduced flavin mononucleotide dianion" RELATED [ChEBI:]
synonym: "FMNH2 dianion" RELATED [ChEBI:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "reduced FMN dianion" RELATED [ChEBI:]
synonym: "1,5-dihydroriboflavin 5'-phosphate" RELATED [ChEBI:]
synonym: "FMNH2" RELATED [UniProt:]
synonym: "C17H21N4O9P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTNIXZGTHTVJBW-SCRDCRAPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16048

[Term]
id: CHEBI:57620
name: poly(ribitol phosphate) polyanion
def: "The polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units." []
synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxyphosphinatooxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ribitol phosphate) anion" RELATED [ChEBI:]
synonym: "C6H14O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:26172
relationship: is_conjugate_base_of CHEBI:16051

[Term]
id: CHEBI:57627
name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-)
def: "Octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups." []
synonym: "1D-myo-inositol 1,4,5,6-tetrakisphosphate anion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,4,5,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,4,5,6-tetrakisphosphate octaanion" RELATED [ChEBI:]
synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16067
is_a: CHEBI:58945

[Term]
id: CHEBI:57629
name: D-glucopyranose 1-phosphate(2-)
def: "Dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucopyranose 1-phosphate anion" RELATED [ChEBI:]
synonym: "D-glucopyranose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphonato-D-glucopyranose" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16077
is_a: CHEBI:58945

[Term]
id: CHEBI:58245
name: dAMP(2-)
def: "The dianion of 2'-deoxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "dAMP" RELATED [UniProt:]
synonym: "2'-deoxy-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17713
is_a: CHEBI:58945

[Term]
id: CHEBI:59884
name: XDP(3-)
def: "Trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate." []
synonym: "XDP trianion" RELATED [ChEBI:]
synonym: "xanthosine 5' diphosphate(3--)" RELATED [SUBMITTER:]
synonym: "xanthosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-[(phosphonatooxy)phosphinato]xanthosine" RELATED [ChEBI:]
synonym: "XDP" RELATED [UniProt:]
synonym: "C10H11N4O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMOPVQQBWLGDOD-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:53012
relationship: is_conjugate_base_of CHEBI:10048

[Term]
id: CHEBI:58057
name: geranyl diphosphate(3-)
def: "Trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3." []
synonym: "geranyl diphosphate" RELATED [UniProt:]
synonym: "geranyl pyrophosphate" RELATED [ChEBI:]
synonym: "geranyl diphosphate" RELATED [ChEBI:]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17211
is_a: CHEBI:58945

[Term]
id: CHEBI:58280
name: IDP(3-)
def: "An organophosphate oxoanion arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate; major species at pH 7.3." []
synonym: "IDP trianion" RELATED [ChEBI:]
synonym: "IDP" RELATED [UniProt:]
synonym: "inosine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "inosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-OO-[(phosphonatooxy)phosphinato]inosine" RELATED [ChEBI:]
synonym: "C10H11N4O11P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPXZQMKKFWMMGK-KQYNXXCUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17808
is_a: CHEBI:58945

[Term]
id: CHEBI:59906
name: 2-phosphonato-L-lactate(3-)
def: "A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3." []
synonym: "(2S)-2-phospholactate" RELATED [UniProt:]
synonym: "(2S)-2-(phosphonatooxy)propionate" RELATED [ChEBI:]
synonym: "2-phosphonato-L-lactate trianion" RELATED [ChEBI:]
synonym: "(2S)-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O6P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:45013
is_a: CHEBI:58945

[Term]
id: CHEBI:59907
name: F420-0(3-)
def: "Trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." []
synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-[(2S,3S,4R)-5-{[(1S)-1-carboxylatoethyl  phosphonato]oxy}-2,3,4-trihydroxypentyl]-8-hydroxy- 2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-3-ide" RELATED [SUBMITTER:]
synonym: "F420-0" RELATED [UniProt:]
synonym: "C19H19N3O12P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLEQJMXJEZZMHZ-GQPBWUKJSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59532
is_a: CHEBI:58945
is_a: CHEBI:26554

[Term]
id: CHEBI:59918
name: acyl monophosphate(2-)
def: "The dianion of an acyl monophosphate compound arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "acyl monophosphate dianion" RELATED [ChEBI:]
synonym: "acyl monophosphate" RELATED [UniProt:]
synonym: "CO5PR" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60199

[Term]
id: CHEBI:24090
name: formyl phosphate(2-)
def: "An acyl monophosphate(2-) that has formula CHO5P." []
synonym: "formyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO5P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14280
is_a: CHEBI:59918

[Term]
id: CHEBI:22191
name: acetyl phosphate(2-)
def: "An acyl monophosphate(2-) that has formula C2H3O5P." []
synonym: "acetyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:13711
is_a: CHEBI:59918

[Term]
id: CHEBI:59955
name: D-glycero-D-manno-heptose 7-phosphate(2-)
def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-D-manno-heptose 7-phosphate" RELATED [UniProt:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-NNPWBXLPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28723
is_a: CHEBI:35157

[Term]
id: CHEBI:60203
name: D-glycero-alpha-D-manno-heptose 7-phosphate(2-)
def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-alpha-D-manno-heptose 7-phosphate" RELATED [UniProt:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-QTNLNCNHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59955
relationship: is_conjugate_base_of CHEBI:43786

[Term]
id: CHEBI:60204
name: D-glycero-beta-D-manno-heptose 7-phosphate(2-)
def: "The dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate." []
synonym: "D-glycero-beta-D-manno-heptose 7-phosphate" RELATED [UniProt:]
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-ZUHYCWGWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59955
relationship: is_conjugate_base_of CHEBI:60202

[Term]
id: CHEBI:59957
name: D-glycero-D-manno-heptose 1,7-bisphosphate(4-)
def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate." []
synonym: "D-glycero-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:]
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-NNPWBXLPSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35157
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:4188

[Term]
id: CHEBI:60207
name: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-)
def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate." []
synonym: "D-glycero-alpha-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:]
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-ZUHYCWGWSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59957
relationship: is_conjugate_base_of CHEBI:60205

[Term]
id: CHEBI:60208
name: D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-)
def: "The tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-beta-D-manno-heptose 1,7-bisphosphate" RELATED [UniProt:]
synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-QTNLNCNHSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59957
relationship: is_conjugate_base_of CHEBI:60206

[Term]
id: CHEBI:59974
name: 1,2-diacylglycerol 3-diphosphate(3-)
def: "An organophosphate oxoanion resulting from the removal of the three protons from the diphosphate group of 1,2-diacylglycerol 3-diphosphate." []
synonym: "1,2-diacylglycerol 3-pyrophosphates(3-)" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-pyrophosphate tri-anion" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-diphosphate" RELATED [UniProt:]
synonym: "1,2-diacylglycerol 3-diphosphate tri-anion" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-pyrophosphate trianion" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-diphosphates(3-)" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-diphosphate trianion" RELATED [ChEBI:]
synonym: "C5H5O11P2R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCC(COP([O-])(=O)OP([O-])([O-])=O)OC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:52643

[Term]
id: CHEBI:59985
name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
def: "The dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate." []
synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [ChEBI:]
synonym: "C69H113NO17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUCCUHBMBRNBLG-DOEOOMFYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15696

[Term]
id: CHEBI:59996
name: 1,2-diacyl-sn-glycerol 3-diphosphate(3-)
def: "Trianion of 1,2-diacyl-sn-glycerol 3-diphosphate arising from deprotonation of the diphosphate OH groups." []
synonym: "1,2-diacyl-sn-glycerol 3-diphosphate" RELATED [UniProt:]
synonym: "C5H5O11P2R2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:59998

[Term]
id: CHEBI:60023
name: CoA-glutathione(5-)
def: "A pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3." []
synonym: "CoA-glutathione pentaanion" RELATED [ChEBI:]
synonym: "CoA-glutathione" RELATED [UniProt:]
synonym: "C31H46N10O22P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYKWMJBUIXNJOG-QEWSFFBISA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:35489
relationship: is_conjugate_base_of CHEBI:17586

[Term]
id: CHEBI:58335
name: sedoheptulose 1,7-bisphosphate(4-)
def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3." []
synonym: "sedoheptulose 1,7-bisphosphate tetraanion" RELATED [ChEBI:]
synonym: "1,7-di-O-phosphonato-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O13P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKHXOUGRECCASI-SHUUEZRQSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17969
is_a: CHEBI:58945

[Term]
id: CHEBI:60047
name: N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
alt_id: CHEBI:62229
def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." []
synonym: "N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol" RELATED [UniProt:]
synonym: "C63H103NO12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEVJGTXBHJNFAZ-PSDVTIBRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16511

[Term]
id: CHEBI:60043
name: 5'-acylphosphoadenosine(1-)
def: "The conjugate base of a 5'-acylphosphoadenosine; major species at pH 7.3." []
synonym: "5'-acylphosphoadenosine" RELATED [UniProt:]
synonym: "C11H12N5O8PR" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16406
is_a: CHEBI:58945

[Term]
id: CHEBI:60057
name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate." []
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate dianion" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C71H116N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CALMUTCFVFZDOC-NFHVHFPYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16073

[Term]
id: CHEBI:57666
name: N-acyl-D-mannosamine 6-phosphate(2-)
def: "Dianionic form of any N-acyl-D-mannosamine 6-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "N-acyl-D-mannosamine 6-phosphate dianion" RELATED [ChEBI:]
synonym: "C7H11NO9PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16173

[Term]
id: CHEBI:57634
name: beta-D-fructofuranose 6-phosphate(2-)
def: "Dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups." []
synonym: "beta-D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "beta-D-fructofuranose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16084
is_a: CHEBI:58945

[Term]
id: CHEBI:57642
name: glycerone phosphate(2-)
def: "A dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "glycerone phosphate dianion" RELATED [ChEBI:]
synonym: "3-hydroxy-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O6P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16108
is_a: CHEBI:58945

[Term]
id: CHEBI:57651
name: 2-deoxy-D-ribose 5-phosphate(2-)
def: "Dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3." []
synonym: "2-deoxy-D-ribose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "2-deoxy-5-O-phosphonato-D-erythro-pentose" RELATED [IUPAC:]
synonym: "2-deoxy-D-erythro-pentose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALQNUOMIEBHXQG-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16132
is_a: CHEBI:58945

[Term]
id: CHEBI:57654
name: undecaprenyl phosphate(2-)
def: "Dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "all-trans-undecaprenyl phosphate(2-)" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecaprenyl phosphate dianion" RELATED [ChEBI:]
synonym: "all-trans-undecaprenyl phosphate" RELATED [UniProt:]
synonym: "all-trans-undecaprenyl phosphate" RELATED [ChEBI:]
synonym: "C55H89O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPHFKCTOZIAFY-RDQGWRCRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16141
is_a: CHEBI:58945

[Term]
id: CHEBI:57656
name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-)
def: "The conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3." []
synonym: "(2R,3S,5R,6S)-4-{[amino(iminio)methyl]amino}-2,3,5,6-tetrahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate anion" RELATED [ChEBI:]
synonym: "C7H15N3O8P" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQSANMIGNWXLNF-CDRYSYESSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:26613
relationship: is_conjugate_base_of CHEBI:16143

[Term]
id: CHEBI:57660
name: myo-inositol 1,3,4,6-tetrakisphosphate(8-)
def: "Octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "myo-inositol 1,3,4,6-tetrakisphosphate octaanion" RELATED [ChEBI:]
synonym: "myo-inositol 1,3,4,6-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16155
is_a: CHEBI:58945
is_a: CHEBI:25449

[Term]
id: CHEBI:57665
name: neryl diphosphate(2-)
def: "Dianion of neryl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "neryl diphosphate dianion" RELATED [ChEBI:]
synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-YFHOEESVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:37531
relationship: is_conjugate_base_of CHEBI:16172

[Term]
id: CHEBI:57667
name: dADP(3-)
def: "Trianion of 2'-deoxyadenosine 5'-diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "2'-deoxyadenosine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "deoxyadenosine diphosphate(3-)" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyadenosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dADP trianion" RELATED [ChEBI:]
synonym: "C10H12N5O9P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAEAPNUQQAICNR-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16174
is_a: CHEBI:58945
is_a: CHEBI:37036

[Term]
id: CHEBI:58273
name: D-ribose 5-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 5-phosphate; major species at pH 7.3." []
synonym: "D-ribose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribose 5-phosphate" RELATED [UniProt:]
synonym: "D-ribose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "5-O-phosphonato-D-ribose" RELATED [ChEBI:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-LMVFSUKVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17797
is_a: CHEBI:58945

[Term]
id: CHEBI:60083
name: galactitol 1-phosphate(2-)
def: "Dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "galactitol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "D-galactitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "galactitol 1-phosphate" RELATED [UniProt:]
synonym: "1-O-phosphonato-D-galactitol" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-DPYQTVNSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28663

[Term]
id: CHEBI:60084
name: D-glucitol 6-phosphate(2-)
def: "Dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "D-glucitol 6-phosphate dianion" RELATED [ChEBI:]
synonym: "D-glucitol 6-phosphate" RELATED [UniProt:]
synonym: "D-glucitol 6-phosphate" RELATED [IUPAC:]
synonym: "6-O-phosphonato-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17044

[Term]
id: CHEBI:60100
name: alanyl poly(glycerol phosphate)(1-)
def: "The conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3." []
synonym: "alanyl poly(glycerol phosphate) anions" RELATED [ChEBI:]
synonym: "alanyl poly(glycerol phosphate) anion" RELATED [ChEBI:]
synonym: "alanyl poly(glycerol phosphate)" RELATED [UniProt:]
synonym: "HO(C6H12NO6P)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/p-1/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPCGABBYVSDYMQ-AKGZTFGVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15338

[Term]
id: CHEBI:57764
name: 1-deoxy-D-altro-heptulose 7-phosphate(2-)
def: "Dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-D-altro-heptulose 7-phosphate dianion" RELATED [ChEBI:]
synonym: "1-deoxy-7-O-phosphonato-D-altro-hept-2-ulose" RELATED [IUPAC:]
synonym: "1-deoxy-D-altro-heptulose 7-phosphate" RELATED [UniProt:]
synonym: "C7H13O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIIZYFWCULOBMW-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16421
is_a: CHEBI:58945
is_a: CHEBI:35133

[Term]
id: CHEBI:60110
name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-)
def: "Trianion of 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate arising from deprotonation of all three free phosphate OH groups; major species at pH 7.3." []
synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate" RELATED [UniProt:]
synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate trianion" RELATED [ChEBI:]
synonym: "C8H11O13P2R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:37393

[Term]
id: CHEBI:57939
name: (2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate
def: "The anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate." []
synonym: "(2S,3R)-2-ammonio-3-hydroxyoctadecyl phosphate" RELATED [ChEBI:]
synonym: "(2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxy-1-(phosphonatooxy)octadecan-2-aminium" RELATED [ChEBI:]
synonym: "C18H39NO5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16893
is_a: CHEBI:58945

[Term]
id: CHEBI:58179
name: all-trans-hexaprenyl diphosphate(3-)
def: "The trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3." []
synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate trianion" RELATED [ChEBI:]
synonym: "all-trans-hexaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H49O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGFSMHKFTZROKJ-MMSZMYIBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17528
is_a: CHEBI:58945

[Term]
id: CHEBI:57907
name: all-trans-pentaprenyl diphosphate(3-)
def: "The trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3." []
synonym: "all-trans-geranylfarnesyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "all-trans-geranylfarnesyl pyrophosphate trianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "all-trans-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "all-trans-farnesylgeranyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "all-trans-farnesylgeranyl pyrophosphate trianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-farnesylgeranyl diphosphate trianion" RELATED [ChEBI:]
synonym: "all-trans-farnesylgeranyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "all-trans-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "{[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl phosphonato]oxy}phosphonate(3-)" RELATED [ChEBI:]
synonym: "C25H41O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16818
is_a: CHEBI:58945

[Term]
id: CHEBI:60119
name: sphingosine 1-phosphate(1-)
def: "The conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." []
synonym: "sphingosine 1-phosphate" RELATED [UniProt:]
synonym: "sphingosine 1-phosphate anion" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-ammonio-3-hydroxyoctadec-4-en-1-yl phosphate" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUYSYHSSBDVJSM-KRWOKUGFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37550
is_a: CHEBI:58945

[Term]
id: CHEBI:60199
name: acyl monophosphate(1-)
def: "The monoanion of an acyl monophosphate compound arising from deprotonation of one of the phosphate OH groups." []
synonym: "CHO5PR" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:59918

[Term]
id: CHEBI:14280
name: formyl phosphate(1-)
def: "An acyl monophosphate(1-) that has formula CH2O5P." []
synonym: "formyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2O5P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16729
relationship: is_conjugate_acid_of CHEBI:24090
is_a: CHEBI:60199

[Term]
id: CHEBI:13711
name: acetyl phosphate(1-)
def: "An acyl monophosphate(1-) that has formula C2H4O5P." []
synonym: "acetyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:22191
relationship: is_conjugate_base_of CHEBI:15350
is_a: CHEBI:60199

[Term]
id: CHEBI:175763
name: farnesyl pyrophosphate(3-)
def: "The trianion obtained by removal of the three protons from the pyrophosphate group of 2-trans,6-trans-farnesyl diphosphate." []
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI:]
synonym: "2-trans,6-trans-farnesyl diphosphate" RELATED [UniProt:]
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17407

[Term]
id: CHEBI:60266
name: 1-sn-phosphatidyl-L-serine zwitterion(1-)
def: "The cation resulting from the removal of the proton from the hydrogen phosphate group of 1-sn-phosphatidyl-L-serine zwitterion." []
synonym: "1-sn-phosphatidyl-L-serine" RELATED [UniProt:]
synonym: "D-3-phosphatidyl-L-serine zwitterion(1-)" RELATED [ChEBI:]
synonym: "L-1-phosphatidyl-L-serine zwitterion(1-)" RELATED [ChEBI:]
synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60265

[Term]
id: CHEBI:57701
name: 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate
def: "The conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway." []
synonym: "EPSP(4-)" RELATED [ChEBI:]
synonym: "5-enolpyruvyl shikimate-3-phosphate" RELATED [ChEBI:]
synonym: "(3R,4S,5R)-5-[(1-carboxylatoethenyl)oxy]-4-hydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUTYKIXIUDQOLK-PRJMDXOYSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16257
is_a: CHEBI:58945

[Term]
id: CHEBI:57673
name: dGMP(2-)
def: "Dianion of 2'-deoxyguanosine 5'-monophosphate arising from deprotonation of the phosphate OH groups." []
synonym: "2'-deoxy-5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dGMP dianion" RELATED [ChEBI:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16192
is_a: CHEBI:58945

[Term]
id: CHEBI:57677
name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-)
def: "Dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups." []
synonym: "sn-3-O-(geranylgeranyl)glycerol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H39O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-UAQSTNRTSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16206
is_a: CHEBI:58945

[Term]
id: CHEBI:57683
name: dolichyl phosphate(2-)
def: "Dianion of dolichyl phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "alpha-[2-methyl-4-(phosphonatooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl phosphate dianion" RELATED [ChEBI:]
synonym: "C20H35O4P(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/p-2/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYBNOAFGEKAZTA-QOLULZROSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16214

[Term]
id: CHEBI:57684
name: beta-D-glucose 1-phosphate(2-)
def: "Dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "1-O-phosphonato-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-glucose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "beta-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-DVKNGEFBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16218
is_a: CHEBI:58945

[Term]
id: CHEBI:57685
name: sn-glycerol 1-phosphate(2-)
def: "The dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "(2S)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-glycerol 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-glycerol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16221
is_a: CHEBI:58945

[Term]
id: CHEBI:57692
name: FAD(3-)
def: "Trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen." []
synonym: "FAD trianion" RELATED [ChEBI:]
synonym: "FAD" RELATED [UniProt:]
synonym: "C27H30N9O15P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMGVNJNCCGXBHD-UYBVJOGSSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16238
is_a: CHEBI:58945

[Term]
id: CHEBI:57693
name: D-arabinose 5-phosphate(2-)
def: "Dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "5-O-phosphonato-D-arabinose" RELATED [ChEBI:]
synonym: "D-arabinose 5-phosphate" RELATED [UniProt:]
synonym: "D-arabinose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arabinose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16241
is_a: CHEBI:58945

[Term]
id: CHEBI:57695
name: D-ribitol 5-phosphate(2-)
def: "Dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphonato-D-ribitol" RELATED [ChEBI:]
synonym: "D-ribitol 5-phosphate dianion" RELATED [ChEBI:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-LMVFSUKVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16246
is_a: CHEBI:58945

[Term]
id: CHEBI:57707
name: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-)
def: "Dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3." []
synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "C43H71O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-RQZHECMVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16266
is_a: CHEBI:58945

[Term]
id: CHEBI:57711
name: all-trans-octaprenyl diphosphate(2-)
def: "Trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3" []
synonym: "all-trans-octaprenyl diphosphate dianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H65O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKKLDISSULFFQO-DJMILUHSSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16275
is_a: CHEBI:58945

[Term]
id: CHEBI:57720
name: alpha-D-ribose 1-phosphate(2-)
def: "Dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "alpha-D-ribofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-ribose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphonato-alpha-D-ribofuranose" RELATED [ChEBI:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16300
is_a: CHEBI:58945

[Term]
id: CHEBI:57723
name: sucrose 6(F)-phosphate(2-)
def: "Dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "6-O-phosphonato-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "sucrose 6(F)-phosphate dianion" RELATED [ChEBI:]
synonym: "C12H21O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJTTXANTBQDXME-UGDNZRGBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16308
is_a: CHEBI:58945

[Term]
id: CHEBI:57733
name: myo-inositol 1,3,4,5,6-pentakisphosphate(10-)
def: "The anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3." []
synonym: "myo-inositol 1,3,4,5,6-pentakisphosphate decaanion" RELATED [ChEBI:]
synonym: "myo-inositol 1,3,4,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-KXXVROSKSA-D" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16322
is_a: CHEBI:58945

[Term]
id: CHEBI:57734
name: alpha-D-hexose 1-phosphate(2-)
def: "The dianion of a alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "alpha-D-hexose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-SQHQMROCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16326
is_a: CHEBI:58945

[Term]
id: CHEBI:57737
name: D-xylulose 5-phosphate(2-)
def: "Dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "D-threo-pentos-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphonato-D-threo-pentos-2-ulose" RELATED [ChEBI:]
synonym: "D-xylulose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "5-O-phosphonato-D-xylulose" RELATED [ChEBI:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16332
is_a: CHEBI:58945

[Term]
id: CHEBI:57746
name: 3',5'-cyclic GMP(1-)
def: "The conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3." []
synonym: "3',5'-cyclic GMP anion" RELATED [ChEBI:]
synonym: "guanosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16356

[Term]
id: CHEBI:456215
name: AMP(2-)
def: "The dianion which results from the removal of two protons from the phosphate group of AMP." []
synonym: "AMP dianion" RELATED [ChEBI:]
synonym: "Adenosine-5-monophosphate(2-)" RELATED [ChEBI:]
synonym: "5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine-5-monophosphate dianion" RELATED [ChEBI:]
synonym: "AMP" RELATED [UniProt:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16027
is_a: CHEBI:58945

[Term]
id: CHEBI:57766
name: 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-)
def: "Dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(imidazol-4-yl)-2-oxopropyl phosphate dianion" RELATED [ChEBI:]
synonym: "C6H7N2O5P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16426
is_a: CHEBI:58945

[Term]
id: CHEBI:60369
name: trans,poly-cis-decaprenyl diphosphate(3-)
def: "Trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "trans,polycis-decaprenyl diphosphate" RELATED [UniProt:]
synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-decaprenyl diphosphate" RELATED [SUBMITTER:]
synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-BBIBYTCUSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60459

[Term]
id: CHEBI:60373
name: lipid IVA oxoanion
def: "Any oxoanion formed by loss of one or more protons from the phosphate groups of a lipid IVA compound." []
synonym: "lipid IVA oxoanions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:58603
name: lipid IVA(4-)
def: "Tetraanion of lipid IVA." []
synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H126N2O23P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVJWZTLXIROHIL-QDORLFPLSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29056
is_a: CHEBI:60373

[Term]
id: CHEBI:60364
name: (KDO)-lipid IVA(5-)
def: "(KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group.  It is the major species at pH 7.3." []
synonym: "(KDO)-lipid IVA" RELATED [UniProt:]
synonym: "C76H137N2O30P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPNCBCJEDRRCDW-ACUQGRCXSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60373
relationship: is_conjugate_base_of CHEBI:27439

[Term]
id: CHEBI:61589
name: 4-phospho-(KDO)-lipid IVA(7-)
def: "The lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3." []
synonym: "phospho-3-deoxy-D-manno-octulosonyl-lipid IVA" RELATED [ChEBI:]
synonym: "4-phospho-(KDO)-lipid IVA" RELATED [UniProt:]
synonym: "C76H136N2O33P3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAPZNWXPUSJMBU-ACUQGRCXSA-G" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60373

[Term]
id: CHEBI:60365
name: (KDO)2-lipid IVA(6-)
def: "(KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." []
synonym: "(KDO)2-lipid IVA" RELATED [UniProt:]
synonym: "C84H148N2O37P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAOLJGCZESYRFT-VHSKNIDJSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60373
relationship: is_conjugate_base_of CHEBI:28526

[Term]
id: CHEBI:60367
name: (KDO)3-lipid IVA(7-)
def: "(KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." []
synonym: "(KDO)3-lipid IVA" RELATED [UniProt:]
synonym: "C92H159N2O44P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTTDOFKNPMAETP-SGONGESZSA-G" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60373
relationship: is_conjugate_base_of CHEBI:60362

[Term]
id: CHEBI:60368
name: (KDO)4-lipid IVA(8-)
def: "(KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3." []
synonym: "(KDO)4-lipid IVA" RELATED [UniProt:]
synonym: "C100H170N2O51P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYLUQSNCPDWDDX-CHQVSXKGSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60373
relationship: is_conjugate_base_of CHEBI:60363

[Term]
id: CHEBI:60374
name: 2-cis,6-cis-farnesyl diphosphate(3-)
def: "Trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2-cis,6-cis-farnesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "2-cis,6-cis-farnesyl diphosphate" RELATED [UniProt:]
synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-FBXUGWQNSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:19511

[Term]
id: CHEBI:60377
name: CMP(2-)
alt_id: CHEBI:58120
def: "The dianion which results from the removal of two protons from the phosphate group of CMP; major species at pH 7.3." []
synonym: "Cytidine-5-monophosphate(2-)" RELATED [ChEBI:]
synonym: "Cytidine-5-monophosphate dianion" RELATED [ChEBI:]
synonym: "5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMP dianion" RELATED [ChEBI:]
synonym: "CMP" RELATED [UniProt:]
synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:]
synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IERHLVCPSMICTF-XVFCMESISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17361

[Term]
id: CHEBI:60385
name: di-trans,poly-cis-tridecaprenyl diphosphate(3-)
def: "Trianion of di-trans,poly-cis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-trans,poly-cis-tridecaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "ditrans,polycis-tridecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C65H105O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZNALTJEOIIEJL-AIPXUUHZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60460

[Term]
id: CHEBI:60386
name: di-trans,poly-cis-dodecaprenyl diphosphate(3-)
def: "Trianion of di-trans,poly-cis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "di-trans,poly-cis-dodecaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "ditrans,polycis-dodecaprenyl diphosphate" RELATED [UniProt:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H97O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURMRKUXTPWSRM-VAWIHWGVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60461

[Term]
id: CHEBI:60387
name: di-trans,poly-cis-tetradecaprenyl diphosphate(3-)
def: "Trianion of di-trans,poly-cis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "di-trans,poly-cis-tetradecaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ditrans,polycis-tetradecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C70H113O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKGBQNORGVQHY-OFOSNDHYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60462

[Term]
id: CHEBI:60388
name: tri-trans,poly-cis-undecaprenyl diphosphate(3-)
def: "Trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "tritrans,heptacis-undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "tri-trans,poly-cis-undecaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-RTRZQXHFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60464

[Term]
id: CHEBI:60392
name: di-trans,poly-cis-undecaprenyl phosphate(2-)
def: "Dianion of di-trans,poly-cis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ditrans,octacis-undecaprenyl phosphate" RELATED [UniProt:]
synonym: "di-trans,poly-cis-undecaprenyl phosphate dianion" RELATED [ChEBI:]
synonym: "C55H89O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPHFKCTOZIAFY-NTDVEAECSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60468

[Term]
id: CHEBI:60394
name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate(1-)
def: "Conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate; major species at pH 7.3." []
synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [UniProt:]
synonym: "4-deoxy-4-formamido-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate anion" RELATED [ChEBI:]
synonym: "C61H99NO8P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@H]1CO[C@@H](OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:60469

[Term]
id: CHEBI:60332
name: alpha-D-mannose 6-phosphate(2-)
def: "Dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3." []
synonym: "alpha-D-mannose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannose 6-phosphate" RELATED [UniProt:]
synonym: "6-O-phosphonato-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-PQMKYFCFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43896
is_a: CHEBI:58945

[Term]
id: CHEBI:60470
name: 6-hydroxy-FAD(3-)
def: "The trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD." []
synonym: "6-hydroxy-FAD" RELATED [UniProt:]
synonym: "6-HO-FAD(3-)" RELATED [ChEBI:]
synonym: "6-HO-FAD trianion" RELATED [ChEBI:]
synonym: "6-OH-FAD(3-)" RELATED [ChEBI:]
synonym: "6-OH-FAD trianion" RELATED [ChEBI:]
synonym: "6-hydroxy-FAD trianion" RELATED [ChEBI:]
synonym: "C27H30N9O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUQAFCODKUVPLP-OKXKTURISA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:40260

[Term]
id: CHEBI:58210
name: FMN(3-)
def: "The trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN)." []
synonym: "riboflavin 5'-monophosphate trianion" RELATED [ChEBI:]
synonym: "FMN trianion" RELATED [ChEBI:]
synonym: "riboflavin 5'-phosphate(3-)" RELATED [ChEBI:]
synonym: "flavin mononucleotide(3-)" RELATED [ChEBI:]
synonym: "flavin mononucleotide trianion" RELATED [ChEBI:]
synonym: "FMN" RELATED [UniProt:]
synonym: "riboflavin 5'-monophosphate(3-)" RELATED [ChEBI:]
synonym: "riboflavin 5'-phosphate trianion" RELATED [ChEBI:]
synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18N4O9P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANKZYBDXHMZBDK-SCRDCRAPSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17621

[Term]
id: CHEBI:58307
name: FADH2(2-)
def: "The organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2)." []
synonym: "dihydroflavin adenine dinucleotide(2-)" RELATED [ChEBI:]
synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-dihydro-FAD dianion" RELATED [ChEBI:]
synonym: "dihydroflavin adenine dinucleotide dianion" RELATED [ChEBI:]
synonym: "FADH2 dianion" RELATED [ChEBI:]
synonym: "FADH2" RELATED [UniProt:]
synonym: "(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate" RELATED [ChEBI:]
synonym: "1,5-dihydro-FAD(2-)" RELATED [ChEBI:]
synonym: "C27H33N9O15P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZRHBJKEMOYQH-UYBVJOGSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17877

[Term]
id: CHEBI:60471
name: dUDP(3-)
def: "The trianion resulting from the deprotonation of the phosphate hydrroxy groups of 2'-deoxyuridine 5'-diphosphate (dUDP)." []
synonym: "2'-deoxyuridine 5'-diphosphate trianion" RELATED [ChEBI:]
synonym: "dUDP trianion" RELATED [ChEBI:]
synonym: "dUDP" RELATED [UniProt:]
synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyuridine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "C9H11N2O11P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28850

[Term]
id: CHEBI:57776
name: N-acetyl-alpha-D-glucosamine 1-phosphate(2-)
def: "Dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate dianion" RELATED [ChEBI:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-FMDGEEDCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:57781
name: N-methylethanolaminium phosphate(1-)
def: "Conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." []
synonym: "[2-(methylazaniumyl)ethyl] phosphate" RELATED [ChEBI:]
synonym: "2-(methylammonio)ethyl phosphate" RELATED [ChEBI:]
synonym: "N-methylethanolaminium phosphate anion" RELATED [ChEBI:]
synonym: "2-(methylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9NO4P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZDCAHRLLXEQFY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16463
is_a: CHEBI:58945

[Term]
id: CHEBI:57785
name: decaprenol phosphate(2-)
def: "Dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "decaprenol phosphate dianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H81O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBEJBEIXLWRYBT-CMVHWAPMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16477

[Term]
id: CHEBI:57792
name: 1-deoxy-D-xylulose 5-phosphate(2-)
def: "Dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." []
synonym: "1-deoxy-5-O-phosphonato-D-xylulose" RELATED [ChEBI:]
synonym: "1-deoxy-D-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-D-xylulose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16493
is_a: CHEBI:58945

[Term]
id: CHEBI:57798
name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-)
def: "Decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1D-myo-inositol 1,2,4,5,6-pentakisphosphate decaanion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-XCMZKKERSA-D" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16507
is_a: CHEBI:58945

[Term]
id: CHEBI:57828
name: D-hamamelose 2(1)-phosphate(2-)
def: "Dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2-C-[(phosphonatooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-hamamelose 2(1)-phosphate dianion" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIOZVCDMYGAYCJ-HSUXUTPPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16588
is_a: CHEBI:58945

[Term]
id: CHEBI:57829
name: L-xylulose 5-phosphate(2-)
def: "Dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "5-O-phosphonato-L-xylulose" RELATED [IUPAC:]
synonym: "5-O-phosphonato-L-threo-pentos-2-ulose" RELATED [IUPAC:]
synonym: "L-threo-pentos-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylulose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "L-xylulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-WHFBIAKZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16593
is_a: CHEBI:58945

[Term]
id: CHEBI:57831
name: glycerol 1,2-cyclic phosphate(1-)
def: "Conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3." []
synonym: "glycerol 1,2-cyclic phosphate anion" RELATED [ChEBI:]
synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O5P" RELATED FORMULA [ChEBI:]
synonym: "OCC1COP([O-])(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXLGNXWMKNZOAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16597
is_a: CHEBI:58945

[Term]
id: CHEBI:57841
name: 4-amino-2-methyl-5-diphosphonatomethylpyrimidine(3-)
def: "Trianion of 4-amino-2-methyl-5-diphosphomethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-2-methyl-5-diphosphonatomethylpyrimidine trianion" RELATED [ChEBI:]
synonym: "C6H8N3O7P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGQJQCFEPUVXNK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16629
is_a: CHEBI:58945

[Term]
id: CHEBI:60487
name: adenosylcobinamide guanosyl diphosphate(1-)
def: "An organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "adenosylcobinamide-GDP" RELATED [UniProt:]
synonym: "adenosine-GDP-cobinamide(1-)" RELATED [ChEBI:]
synonym: "adenosylcobinamide-GDP(1-)" RELATED [ChEBI:]
synonym: "C68H95CoN21O21P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:2479

[Term]
id: CHEBI:60488
name: cob(I)alamin(1-)
def: "Monoanion of cob(I)alamin arising from deprotonation of the phosphate OH group; major species at pH 7.3." []
synonym: "cob(I)alamin" RELATED [UniProt:]
synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15982

[Term]
id: CHEBI:57846
name: L-fuculose 1-phosphate(2-)
def: "Dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "6-deoxy-1-O-phosphonato-L-tagatose" RELATED [IUPAC:]
synonym: "6-deoxy-L-tagatose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-fuculose 1-phosphate dianio" RELATED [ChEBI:]
synonym: "C6H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-LFRDXLMFSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16647
is_a: CHEBI:58945

[Term]
id: CHEBI:49100
name: adenosylcobalamin 5'-phosphate
synonym: "vitamin B12 coenzyme 5'-phosphate" RELATED [ChemIDplus:]
synonym: "cobamamide 5'-phosphate" RELATED [ChemIDplus:]
synonym: "AdoCbl-5'P" RELATED [ChemIDplus:]
synonym: "C72H101CoN18O20P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_acid_of CHEBI:60493

[Term]
id: CHEBI:60493
name: adenosylcobalamin 5'-phosphate(2-)
def: "The conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group." []
synonym: "adenosylcobalamin 5'-phosphate" RELATED [UniProt:]
synonym: "C72H99CoN18O20P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:49100

[Term]
id: CHEBI:60494
name: 5-hydroxybenzimidazolylcob(I)amide(1-)
def: "The anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3." []
synonym: "5-hydroxybenzimidazolylcob(I)amide" RELATED [UniProt:]
synonym: "C60H84CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17679

[Term]
id: CHEBI:60496
name: cyanocob(III)alamin(1-)
def: "The anion of cyanocob(III)alamin with overall charge -1, arising from deprotonation of the phosphate OH group; major species at pH 7.3." []
synonym: "cyanocob(III)alamin" RELATED [UniProt:]
synonym: "C63H88CoN14O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17439

[Term]
id: CHEBI:57865
name: UMP(2-)
def: "Dianion of UMP arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "uridine 5'-phosphate" RELATED [ChEBI:]
synonym: "5'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "UMP dianion" RELATED [ChEBI:]
synonym: "5'-uridylate" RELATED [ChEBI:]
synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16695
is_a: CHEBI:58945

[Term]
id: CHEBI:57870
name: D-ribulose 1,5-bisphosphate(4-)
def: "Tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3." []
synonym: "1,5-di-O-phosphonato-D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribulose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-di-O-phosphonato-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribulose 1,5-bisphosphate tetraanion" RELATED [ChEBI:]
synonym: "D-erythro-pentulose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O11P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAHZABJORDUQGO-NQXXGFSBSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16710
is_a: CHEBI:58945

[Term]
id: CHEBI:57874
name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-)
def: "Dianion of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "C9H17O11P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-VMQOHUEUSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16720

[Term]
id: CHEBI:57876
name: CDP-ethanolamine(1-)
def: "Conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." []
synonym: "5'-O-({[(2-ammonioethoxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-ethanolamine cation" RELATED [ChEBI:]
synonym: "C11H19N4O11P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16732
is_a: CHEBI:58945

[Term]
id: CHEBI:57882
name: erythro-5-phosphonatoooxy-L-lysinium(1-)
def: "Conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3." []
synonym: "(2S,5R)-2,6-diazaniumyl-5-(phosphonatooxy)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N2O6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLPXLNNUXMDSPG-UHNVWZDZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16752
is_a: CHEBI:58945

[Term]
id: CHEBI:57886
name: 2'-deoxy-5-methyl-5'-cytidylate(2-)
def: "Dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2'-deoxy-5-methyl-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy-5-methyl-5'-cytidylate dianion" RELATED [ChEBI:]
synonym: "2'-deoxy-5-methylcytidine 5'-phosphate" RELATED [ChEBI:]
synonym: "C10H14N3O7P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGDVNLHBCKWZDA-XLPZGREQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16764
is_a: CHEBI:58945

[Term]
id: CHEBI:58130
name: myo-inositol hexakisphosphate(12-)
def: "The organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol." []
synonym: "1D-myo-inositol hexakisphosphate" RELATED [UniProt:]
synonym: "myo-inositol hexakisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol hexakisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl] phosphate" RELATED [ChEBI:]
synonym: "(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O24P6" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMQLKJBTEOYOSI-GPIVLXJGSA-B" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17401
is_a: CHEBI:58945

[Term]
id: CHEBI:60522
name: phosphatidylglycerol phosphate(3-)
def: "The organophosphate oxoanion of charge -3 formed by loss of a 3 protons from the OH groups of the phosphate functions." []
synonym: "phosphatidylglycerol phosphate" RELATED [UniProt:]
synonym: "C8H11O13P2R2" RELATED FORMULA [ChEBI:]
synonym: "OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17264

[Term]
id: CHEBI:60525
name: molybdenum cofactor(2-)
def: "Molybdenum cofactor MoCo protonated to pH 7.3." []
synonym: "MoCo" RELATED [SUBMITTER:]
synonym: "molybdenum cofactor" RELATED [UniProt:]
synonym: "C10H11MoN5O8PS3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:21437

[Term]
id: CHEBI:57895
name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-)
def: "Octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1D-myo-inositol 1,3,4,5-tetrakis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate octaanion" RELATED [ChEBI:]
synonym: "C6H8O18P4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIPFCGZLFXVXBG-CNWJWELYSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16783
is_a: CHEBI:58945

[Term]
id: CHEBI:295975
name: choline phosphate(1-)
def: "The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3." []
synonym: "2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:]
synonym: "choline phosphate" RELATED [UniProt:]
synonym: "C5H13NO4P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18132

[Term]
id: CHEBI:57918
name: alpha-ribazole 5'-phosphate(2-)
def: "Dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "alpha-ribazole 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "5,6-dimethyl-1-(5-O-phosphonato-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17N2O7P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16837
is_a: CHEBI:58945

[Term]
id: CHEBI:597326
name: pyridoxal 5'-phosphate(2-)
def: "The dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate." []
synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridoxal 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)" RELATED [ChEBI:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion" RELATED [ChEBI:]
synonym: "pyridoxal 5'-phosphate" RELATED [UniProt:]
synonym: "C8H8NO6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18405

[Term]
id: CHEBI:57955
name: 6-O-phosphonato-D-glucono-1,5-lactone(2-)
def: "Dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate" RELATED [IUPAC:]
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-glucono-1,5-lactone" RELATED [UniProt:]
synonym: "6-O-phosphonato-D-glucono-1,5-lactone dianion" RELATED [ChEBI:]
synonym: "C6H9O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16938
is_a: CHEBI:58945

[Term]
id: CHEBI:57957
name: lipid X(2-)
def: "Dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid X dianion" RELATED [ChEBI:]
synonym: "C34H64NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEHQDWUWJVPREQ-XQJZMFRCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16942
is_a: CHEBI:58945

[Term]
id: CHEBI:57962
name: 5-hydroxymethyldeoxycytidylate(2-)
def: "Dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "2'-deoxy-5-(hydroxymethyl)-5'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-phosphate" RELATED [ChEBI:]
synonym: "5-hydroxymethyldeoxycytidylate dianion" RELATED [ChEBI:]
synonym: "C10H14N3O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTIWPBKNTZFNRI-XLPZGREQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16952
is_a: CHEBI:58945

[Term]
id: CHEBI:246422
name: dUMP(2-)
def: "Dianion of deoxyuridine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "deoxyuridine 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxyuridine 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "dUMP dianion" RELATED [ChEBI:]
synonym: "dUMP" RELATED [UniProt:]
synonym: "deoxyuridylate" RELATED [ChEBI:]
synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17622

[Term]
id: CHEBI:231935
name: glycerol 1-phosphate(2-)
def: "Dianion of glycerol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "glycerol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerol 1-phosphate" RELATED [UniProt:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:14336

[Term]
id: CHEBI:162247
name: 2-cis,6-trans-farnesyl diphosphate(3-)
def: "Trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "2-cis,6-trans-farnesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "2-cis,6-trans-farnesyl diphosphate" RELATED [UniProt:]
synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-PVMFERMNSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:19515

[Term]
id: CHEBI:370252
name: xylitol 5-phosphate(2-)
def: "Dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "D-xylitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "xylitol 5-phosphate" RELATED [UniProt:]
synonym: "5-O-phosphonato-D-xylitol" RELATED [IUPAC:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-VPENINKCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16772

[Term]
id: CHEBI:203600
name: 1D-myo-inositol 1,4,5-trisphosphate(6-)
def: "Hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1D-myo-inositol 1,4,5-triphosphate hexaanion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,4,5-trisphosphate hexaanion" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,4,5-tris(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,4,5-triphosphate(6-)" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,4,5-trisphosphate" RELATED [UniProt:]
synonym: "C6H9O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25450
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16595

[Term]
id: CHEBI:57980
name: L-histidinol phosphate(1-)
def: "Conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3." []
synonym: "L-histidinol phosphate anion" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N3O4P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNDERHTHMWBSI-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16996
is_a: CHEBI:58945

[Term]
id: CHEBI:57995
name: all-trans-undecaprenyl diphosphate(3-)
def: "Trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "all-trans-undecaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-RDQGWRCRSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17047
is_a: CHEBI:58945

[Term]
id: CHEBI:58002
name: L-erythrulose 1-phosphate(2-)
def: "Dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "(3S)-3,4-dihydroxy-2-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-erythrulose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "L-erythrulose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17063
is_a: CHEBI:58945

[Term]
id: CHEBI:58003
name: 3',5'-cyclic CMP(1-)
def: "The conjugate base of 3',5'-cyclic CMP; major species at pH 7.3." []
synonym: "cytidine 3',5'-phosphate(1-)" RELATED [ChEBI:]
synonym: "3',5'-cyclic CMP anion" RELATED [ChEBI:]
synonym: "cytidine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N3O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17065

[Term]
id: CHEBI:58011
name: (1R,2R,3R)-prephytoene diphosphate(3-)
def: "Trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3." []
synonym: "(1R,2R,3R)-prephytoene diphosphate" RELATED [UniProt:]
synonym: "(1R,2R,3R)-prephytoene diphosphate trianion" RELATED [ChEBI:]
synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H65O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17090
is_a: CHEBI:58945

[Term]
id: CHEBI:58017
name: 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-)
def: "Pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." []
synonym: "5-O-phosphonato-alpha-D-ribofuranosyl diphosphate pentaanion" RELATED [ChEBI:]
synonym: "5-phosphonatoribosyl 1-pyrophosphate" RELATED [ChEBI:]
synonym: "5-phosphoribosyl 1-pyrophosphate" RELATED [ChEBI:]
synonym: "C5H8O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17111
is_a: CHEBI:58945

[Term]
id: CHEBI:58027
name: glyceraldehyde 3-phosphate(2-)
def: "Dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "glyceraldehyde 3-phosphate dianion" RELATED [ChEBI:]
synonym: "glyceraldehyde 3-phosphate" RELATED [ChEBI:]
synonym: "2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17138
is_a: CHEBI:58945

[Term]
id: CHEBI:58050
name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-)
def: "The conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" RELATED [UniProt:]
synonym: "C33H57NO9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-1/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJAFYRSZBSGAET-QQFUYBAXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17198

[Term]
id: CHEBI:58053
name: IMP(2-)
def: "Dianion of inosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "inosine 5'-phosphate" RELATED [ChEBI:]
synonym: "IMP dianion" RELATED [ChEBI:]
synonym: "inosine 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "inosine 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "5'-O-phosphonatoinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N4O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17202
is_a: CHEBI:58945

[Term]
id: CHEBI:58069
name: CDP(3-)
def: "An organophosphate oxoanion arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate; major species at pH 7.3." []
synonym: "cytidine 5'-pyrophosphate(2-)" RELATED [ChEBI:]
synonym: "cytidine 5'-pyrophosphate" RELATED [ChEBI:]
synonym: "cytidine 5'-diphosphate" RELATED [ChEBI:]
synonym: "5'-O-[(phosphonatooxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-diphosphate(2-)" RELATED [ChEBI:]
synonym: "CDP trianion" RELATED [ChEBI:]
synonym: "C9H12N3O11P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17239
is_a: CHEBI:58945

[Term]
id: CHEBI:58079
name: butanoyl phosphate(2-)
def: "Dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "butanoyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(butanoyloxy)phosphonate" RELATED [ChEBI:]
synonym: "butanoyl phosphate dianion" RELATED [ChEBI:]
synonym: "C4H7O5P" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSHMCUNOMIZJDJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17260

[Term]
id: CHEBI:58083
name: glycerol 2-phosphate(2-)
def: "Dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerol 2-phosphate dianion" RELATED [ChEBI:]
synonym: "glycerol 2-phosphate" RELATED [ChEBI:]
synonym: "2-(phosphonatooxy)propane-1,3-diol" RELATED [ChEBI:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17270

[Term]
id: CHEBI:58089
name: 5-phosphonato-D-ribosylaminium(1-)
def: "Conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3." []
synonym: "5-O-phosphonato-D-ribofuranosylaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-phosphonato-D-ribosylaminium anion" RELATED [ChEBI:]
synonym: "5-phosphonato-D-ribosylaminium" RELATED [ChEBI:]
synonym: "C5H11NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-SOOFDHNKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17284
is_a: CHEBI:58945

[Term]
id: CHEBI:58096
name: dolichyl D-xylosyl phosphate(1-)
def: "Conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl D-xylosyl phosphate anion" RELATED [ChEBI:]
synonym: "dolichyl D-xylosyl phosphate" RELATED [ChEBI:]
synonym: "dolichyl D-xylosyl phosphate" RELATED [UniProt:]
synonym: "C25H44O8P(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNWDPUAQSUCTOR-ZZUDPSPVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17298
is_a: CHEBI:58945

[Term]
id: CHEBI:58115
name: GMP(3-)
def: "Dianion of guanosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "guanosine 5'-phosphate trianion" RELATED [ChEBI:]
synonym: "5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GMP trianion" RELATED [ChEBI:]
synonym: "GMP" RELATED [ChEBI:]
synonym: "guanosine 5'-phosphate" RELATED [ChEBI:]
synonym: "guanosine 5'-phosphate(3-)" RELATED [ChEBI:]
synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17345
is_a: CHEBI:58945

[Term]
id: CHEBI:58131
name: 2-methylpropanoyl phosphate(2-)
def: "Dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "isobutyryl phosphate dianion" RELATED [ChEBI:]
synonym: "2-methylpropanoyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropanoyl phosphate dianion" RELATED [ChEBI:]
synonym: "isobutyryl phosphate" RELATED [ChEBI:]
synonym: "isobutyryl phosphate(2-)" RELATED [ChEBI:]
synonym: "C4H7O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFNSOHPYYIZPLS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17402

[Term]
id: CHEBI:58141
name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-)
def: "Tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3." []
synonym: "P(1),P(4)-bis(5'-adenosyl) tetraphosphate tetraanion" RELATED [ChEBI:]
synonym: "P(1),P(4)-bis(5'-adenosyl) tetraphosphate" RELATED [ChEBI:]
synonym: "C20H24N10O19P4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17422
is_a: CHEBI:58945

[Term]
id: CHEBI:58165
name: 3',5'-cyclic AMP(1-)
def: "The conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3." []
synonym: "3',5'-cyclic AMP anion" RELATED [ChEBI:]
synonym: "adenosine 3',5'-cyclic monophosphate anion" RELATED [ChEBI:]
synonym: "adenosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 3',5'-cyclic monophosphate(1-)" RELATED [ChEBI:]
synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [ChEBI:]
synonym: "C10H11N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17489
is_a: CHEBI:58945

[Term]
id: CHEBI:58169
name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-)
def: "Dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3." []
synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate" RELATED [IUPAC:]
synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17O11P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CO)(COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-XIBIAKPJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17506

[Term]
id: CHEBI:58189
name: GDP(3-)
def: "Trianion of guanosine 5'-diphosphate arising from deprotonation of the three diphosphate OH groups; major species at pH 7.3." []
synonym: "guanosine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "GDP trianion" RELATED [ChEBI:]
synonym: "5'-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanosine 5'-diphosphate" RELATED [ChEBI:]
synonym: "guanosine 5'-diphosphate trianion" RELATED [ChEBI:]
synonym: "C10H12N5O11P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17552
is_a: CHEBI:58945

[Term]
id: CHEBI:58190
name: O-phosphonatoethanaminium(1-)
def: "Conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." []
synonym: "2-azaniumylethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonioethyl phosphate" RELATED [ChEBI:]
synonym: "O-phosphonatoethanaminium" RELATED [ChEBI:]
synonym: "C2H7NO4P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17553
is_a: CHEBI:58945

[Term]
id: CHEBI:60721
name: all-trans-decaprenyl diphosphate(3-)
def: "An organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3." []
synonym: "all-trans-decaprenyl diphosphate" RELATED [UniProt:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-CMVHWAPMSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61011

[Term]
id: CHEBI:58206
name: all-trans-heptaprenyl diphosphate(3-)
def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3." []
synonym: "all-trans-heptaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "all-trans-heptaprenyl diphosphate" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H57O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17613
is_a: CHEBI:58945

[Term]
id: CHEBI:58211
name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate
def: "An organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3." []
synonym: "alpha-{4-[hydroxy(beta-D-mannopyranosyloxy)(phosphinato)oxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl beta-D-mannosyl phosphate" RELATED [UniProt:]
synonym: "C20H46O9P(C5H5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-DCNFWXCGSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17624
is_a: CHEBI:58945

[Term]
id: CHEBI:58215
name: guanosine 3',5'-bis(diphosphate)(6-)
def: "An organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3." []
synonym: "guanosine 3',5'-bis(diphosphate)" RELATED [UniProt:]
synonym: "guanosine 3',5'-bis(diphosphate) hexaanion" RELATED [ChEBI:]
synonym: "3',5'-bis-O-[(phosphonatooxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O17P4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUFLLCUFNHESEH-UUOKFMHZSA-H" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17633
is_a: CHEBI:58945

[Term]
id: CHEBI:58223
name: UDP(3-)
def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate; major species at pH 7.3." []
synonym: "uridine 5'-diphosphate trianion" RELATED [ChEBI:]
synonym: "UDP" RELATED [UniProt:]
synonym: "5'-O-[(phosphonatooxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "uridine 5'-diphosphate" RELATED [ChEBI:]
synonym: "uridine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "UDP trianion" RELATED [ChEBI:]
synonym: "C9H11N2O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCCTYIAWTASOJW-XVFCMESISA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17659
is_a: CHEBI:58945

[Term]
id: CHEBI:58225
name: alpha-D-glucose 6-phosphate(2-)
def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3." []
synonym: "alpha-D-glucose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "alpha-D-glucose 6-phosphate" RELATED [ChEBI:]
synonym: "6-O-phosphonato-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17665
is_a: CHEBI:58945

[Term]
id: CHEBI:58226
name: L-ribulose 5-phosphate(2-)
def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3." []
synonym: "L-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ribulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphonato-L-ribulose" RELATED [IUPAC:]
synonym: "L-ribulose 5-phosphate dianion" RELATED [ChEBI:]
synonym: "5-O-phosphonato-L-erythro-pent-2-ulose" RELATED [IUPAC:]
synonym: "C5H9O8P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17666
is_a: CHEBI:58945

[Term]
id: CHEBI:58228
name: carbamoyl phosphate(2-)
def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3." []
synonym: "carbamoyl phosphate dianion" RELATED [ChEBI:]
synonym: "carbamoyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2NO5P" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFQKYPRQEYGKAF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17672

[Term]
id: CHEBI:58232
name: D-glucose 1,6-bisphosphate(4-)
def: "A quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3." []
synonym: "2,6-di-O-phosphonato-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose 1,6-bisphosphate" RELATED [ChEBI:]
synonym: "D-glucose 1,6-bisphosphate tetraanion" RELATED [ChEBI:]
synonym: "D-glucose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJHWKVNJCGZAFV-JGWLITMVSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17680
is_a: CHEBI:58945

[Term]
id: CHEBI:58247
name: beta-D-glucose 6-phosphate(2-)
def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3." []
synonym: "6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "beta-D-glucose 6-phosphate" RELATED [ChEBI:]
synonym: "beta-D-glucopyranose 6- phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17719
is_a: CHEBI:58945

[Term]
id: CHEBI:58255
name: aldehydo-D-galactose 6-phosphate(2-)
def: "An doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3." []
synonym: "aldehydo-D-galactose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "aldehydo-D-galactose 6-phosphate" RELATED [ChEBI:]
synonym: "6-O-phosphonato-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactose 6-phosphate" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-KCDKBNATSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17733
is_a: CHEBI:58945

[Term]
id: CHEBI:58259
name: dihydrostreptomycin 3'alpha,6-bisphosphate(1-)
def: "An organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3." []
synonym: "(1R,2S,3S,4R,5S,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,6-dihydroxy-5-(phosphonatooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-[(phosphonatooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrostreptomycin 3'alpha,6-bisphosphate anion" RELATED [ChEBI:]
synonym: "C21H42N7O18P2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDDYYKRGKUKSLN-TWBNDLJKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17751

[Term]
id: CHEBI:58262
name: 2-C-methyl-D-erythritol 4-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3." []
synonym: "2-C-methyl-D-erythritol 4-phosphate" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-methyl-D-erythritol 4-phosphate dianion" RELATED [ChEBI:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMWHRVNVKDKBRG-UHNVWZDZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17764
is_a: CHEBI:58945

[Term]
id: CHEBI:58274
name: L-gamma-glutamyl phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-5-oxo-5-(phosphonatooxy)pentanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gamma-glutamyl phosphate dianion" RELATED [ChEBI:]
synonym: "C5H8NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17798
is_a: CHEBI:58945

[Term]
id: CHEBI:58278
name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3." []
synonym: "D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9N2O6P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17805
is_a: CHEBI:58945

[Term]
id: CHEBI:58282
name: 1D-myo-inositol 1,4-bisphosphate(4-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3." []
synonym: "1D-myo-inositol 1,4-bisphosphate" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,4-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,4-bisphosphate tetraanion" RELATED [ChEBI:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17816
is_a: CHEBI:58945

[Term]
id: CHEBI:58285
name: 7-methylguanosine 5'-phosphate(1-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3." []
synonym: "7-methylguanosine 5'-phosphate anion" RELATED [ChEBI:]
synonym: "7-methylguanosine 5'-phosphate" RELATED [ChEBI:]
synonym: "7-methyl-5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N5O8P" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOKQNZVJJXPUQA-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17825
is_a: CHEBI:58945

[Term]
id: CHEBI:58296
name: 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3." []
synonym: "4-methyl-5-(2-phosphonatooxyethyl)thiazole dianion" RELATED [ChEBI:]
synonym: "4-methyl-5-(2-phosphonatooxyethyl)thiazole" RELATED [ChEBI:]
synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO4PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncsc1CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17857
is_a: CHEBI:58945

[Term]
id: CHEBI:58303
name: 1-palmitoylglycerone 3-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3." []
synonym: "1-palmitoylglycerone 3-phosphate dianion" RELATED [ChEBI:]
synonym: "palmitoyl dihydroxyacetone phosphate(2-)" RELATED [ChEBI:]
synonym: "2-oxo-3-(palmitoyloxy)propyl phosphate" RELATED [IUPAC:]
synonym: "palmitoyl dihydroxyacetone phosphate" RELATED [ChEBI:]
synonym: "hexadecanoyl dihydroxyacetone phosphate(2-)" RELATED [ChEBI:]
synonym: "1-palmitoylglycerone 3-phosphate" RELATED [ChEBI:]
synonym: "hexadecanoyl dihydroxyacetone phosphate" RELATED [ChEBI:]
synonym: "2-oxo-3-(hexadecanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H35O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLWXSIMRTQAWHY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17868

[Term]
id: CHEBI:58311
name: CDP-glycerol(2-)
def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3." []
synonym: "5'-O-({[(2,3-dihydroxypropoxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) diphosphate]" RELATED [ChEBI:]
synonym: "CDP-glycerol dianion" RELATED [ChEBI:]
synonym: "C12H19N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6?,7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPOUCCVONEPRK-JANFQQFMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17885
is_a: CHEBI:58945

[Term]
id: CHEBI:58312
name: 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3." []
synonym: "6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "6'-phosphonatocellobiose(2-)" RELATED [ChEBI:]
synonym: "6'-phosphonatocellobiose dianion" RELATED [ChEBI:]
synonym: "6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose dianion" RELATED [ChEBI:]
synonym: "6'-O-phosphonatocellobiose(2-)" RELATED [ChEBI:]
synonym: "6'-O-phosphonatocellobiose dianion" RELATED [ChEBI:]
synonym: "6'-O-phosphonatocellobiose" RELATED [ChEBI:]
synonym: "6'-phosphonatocellobiose" RELATED [ChEBI:]
synonym: "4-O-(6-O-phosphonato-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-CUHNMECISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17888
is_a: CHEBI:58945

[Term]
id: CHEBI:58313
name: L-rhamnulose 1-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3." []
synonym: "6-deoxy-1-O-phosphonato-L-sorbose" RELATED [IUPAC:]
synonym: "L-rhamnulose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "6-deoxy-L-sorbose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-rhamnulose 1-phosphate" RELATED [ChEBI:]
synonym: "C6H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-OTWZMJIISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17892
is_a: CHEBI:58945

[Term]
id: CHEBI:60732
name: guanosine 3'-monophosphate(2-)
def: "A guanosine 3'-phosphate compound in which the monophosphate group at the 3'-position carries a (2-) charge due to loss of two protons." []
synonym: "guanosine 3'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-O-phosphonatoguanosine" RELATED [IUPAC:]
synonym: "3'-GMP" RELATED [UniProt:]
synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDPUTNZENXVHJC-UUOKFMHZSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28072
is_a: CHEBI:58945

[Term]
id: CHEBI:58325
name: 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-)
def: "An organophosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3." []
synonym: "1-ammonio-1-deoxy-scyllo-inositol 4-phosphate anion" RELATED [ChEBI:]
synonym: "1-azaniumyl-1-deoxy-scyllo-inositol 4- phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYESCHMRXGYEFV-CDRYSYESSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17928

[Term]
id: CHEBI:58328
name: D-allose 6-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3." []
synonym: "D-allose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "6-O-phosphonato-D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allose 6-phosphate" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-BGPJRJDNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17942
is_a: CHEBI:58945

[Term]
id: CHEBI:58330
name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3." []
synonym: "1-alpha-D-galactosyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "1-alpha-D-galactosyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate" RELATED [IUPAC:]
synonym: "C9H17O11P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFHNNRXYOUPLDR-XIBIAKPJSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17954

[Term]
id: CHEBI:58331
name: farnesyl triphosphate(3-)
def: "An organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3." []
synonym: "farnesyl triphosphate trianion" RELATED [ChEBI:]
synonym: "C15H26O10P3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-3/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17961
relationship: is_conjugate_acid_of CHEBI:61563

[Term]
id: CHEBI:58336
name: alpha-D-galactose 1-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3." []
synonym: "1-O-phosphonato-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactose 1-phosphate dianion" RELATED [ChEBI:]
synonym: "alpha-D-galactose 1-phosphate" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17973
is_a: CHEBI:58945

[Term]
id: CHEBI:58343
name: adenosine 3',5'-bismonophosphate(4-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3." []
synonym: "3',5'-di-O-phosphonatoadenosine" RELATED [ChEBI:]
synonym: "adenosine 3',5'-bismonophosphate" RELATED [ChEBI:]
synonym: "adenosine 3',5'-bismonophosphate tetraanion" RELATED [ChEBI:]
synonym: "C10H11N5O10P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17985

[Term]
id: CHEBI:58345
name: D-ribose 1,5-diphosphate(4-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3." []
synonym: "1,5-di-O-phosphonato-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribose 1,5-diphosphate" RELATED [ChEBI:]
synonym: "D-ribose 1,5-diphosphate tetraanion" RELATED [ChEBI:]
synonym: "D-ribofuranose 1,5-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O11P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAAFZMYJJHWUPN-SOOFDHNKSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17994
is_a: CHEBI:58945

[Term]
id: CHEBI:58349
name: NADP(3-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3." []
synonym: "2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "NADP trianion" RELATED [ChEBI:]
synonym: "NADP(+)" RELATED [UniProt:]
synonym: "C21H25N7O17P3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18009
is_a: CHEBI:58945

[Term]
id: CHEBI:60837
name: 2',3'-cyclic GMP(1-)
def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group." []
synonym: "(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',3'-cyclic GMP" RELATED [UniProt:]
synonym: "cyclic guanosine 2',3'-monophosphate(1-)" RELATED [ChEBI:]
synonym: "cGMP(1-)" RELATED [ChEBI:]
synonym: "guanosine 2',3'-cyclic monophosphate(1-)" RELATED [ChEBI:]
synonym: "O(2'),O(3')-hydroxyphosphoryl-guanosine(1-)" RELATED [ChEBI:]
synonym: "guanosine 2',3'-cyclic phosphate(1-)" RELATED [ChEBI:]
synonym: "guanosine cyclic-2',3'-monophosphate(1-)" RELATED [ChEBI:]
synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UASRYODFRYWBRC-UUOKFMHZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:28181

[Term]
id: CHEBI:58352
name: 2-hydroxypropyl phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3." []
synonym: "2-hydroxypropyl phosphate dianion" RELATED [ChEBI:]
synonym: "1-(phosphonatooxy)propan-2-ol" RELATED [ChEBI:]
synonym: "2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDKDLYHHQBVFJL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18025
is_a: CHEBI:58945

[Term]
id: CHEBI:58354
name: 4-amino-2-methyl-5-phosphonatomethylpyrimidine(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphomethylpyrimidine; major species at pH 7.3." []
synonym: "4-amino-2-methyl-5-phosphonatomethylpyrimidine dianion" RELATED [ChEBI:]
synonym: "4-amino-2-methyl-5-phosphonatomethylpyrimidine" RELATED [ChEBI:]
synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O4P" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(COP([O-])([O-])=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKYFHKIYHBRTPI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18032
is_a: CHEBI:58945

[Term]
id: CHEBI:60784
name: 3'-UMP(2-)
def: "An organophosphate oxoanion that is the conjugate base of 3'-UMP, formed by loss of two protons from the phosphate group. It is the predominant species at physiological pH." []
synonym: "3'-uridylate" RELATED [IUPAC:]
synonym: "3'-O-phosphonatouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "uridine 3'-monophosphate" RELATED [IUPAC:]
synonym: "3'-UMP" RELATED [UniProt:]
synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOGRQMPFHUHIGU-XVFCMESISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28895
is_a: CHEBI:58945

[Term]
id: CHEBI:60875
name: 3'-CMP(2-)
def: "An organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3." []
synonym: "cytidine 3'-phosphate (2-)" RELATED [SUBMITTER:]
synonym: "3'-O-phosphonatocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-cytidylate" RELATED [IUPAC:]
synonym: "3'-CMP" RELATED [UniProt:]
synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOOOPKANIPLQPU-XVFCMESISA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:53013
is_a: CHEBI:58945

[Term]
id: CHEBI:60880
name: 3'-AMP(2-)
def: "The organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3." []
synonym: "adenine-3'-monophosphate (2-)" RELATED [SUBMITTER:]
synonym: "3'-AMP" RELATED [UniProt:]
synonym: "3'-adenylate" RELATED [IUPAC:]
synonym: "3'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28931
is_a: CHEBI:58945

[Term]
id: CHEBI:60879
name: 2',3'-cyclic AMP(1-)
def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group." []
synonym: "adenosine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',3'-cyclic AMP" RELATED [UniProt:]
synonym: "C10H11N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMYWVDDIPVNLME-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27844
is_a: CHEBI:58945

[Term]
id: CHEBI:60873
name: 2',3'-cyclic UMP(1-)
def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group." []
synonym: "2',3'-cyclic UMP" RELATED [UniProt:]
synonym: "uridine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10N2O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28637
is_a: CHEBI:58945

[Term]
id: CHEBI:60877
name: 2',3'-cyclic CMP(1-)
def: "An organophosphate oxoanion which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group." []
synonym: "cytidine 2',3'-cyclic monophosphate (1-)" RELATED [SUBMITTER:]
synonym: "2',3'-cyclic CMP" RELATED [UniProt:]
synonym: "cytidine 2',3'-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N3O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMPZCCZXCOMSDQ-XVFCMESISA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27652
is_a: CHEBI:58945

[Term]
id: CHEBI:58369
name: dTDP(3-)
def: "An organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3." []
synonym: "5'-O-[(phosphonatooxy)phosphinato]thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "dTDP trianion" RELATED [ChEBI:]
synonym: "thymidine 5'-pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "thymidine 5'-pyrophosphate trianion" RELATED [ChEBI:]
synonym: "thymidine 5'-diphosphate trianion" RELATED [ChEBI:]
synonym: "thymidine 5'-diphosphate" RELATED [ChEBI:]
synonym: "C10H13N2O11P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJLXYODCHAELLY-XLPZGREQSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18075
is_a: CHEBI:58945

[Term]
id: CHEBI:58380
name: pseudouridine 5'-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3." []
synonym: "pseudouridine 5'-phosphate" RELATED [ChEBI:]
synonym: "pseudouridine 5'-phosphate dianion" RELATED [ChEBI:]
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphonato-D-ribitol" RELATED [IUPAC:]
synonym: "5-(5-O-phosphonato-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18116
is_a: CHEBI:58945

[Term]
id: CHEBI:58391
name: all-trans-nonaprenyl diphosphate(3-)
def: "A triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3." []
synonym: "solanesyl diphosphate" RELATED [ChEBI:]
synonym: "solanesyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-nonaprenyl diphosphate" RELATED [ChEBI:]
synonym: "all-trans-nonaprenyl diphosphate trianion" RELATED [ChEBI:]
synonym: "solanesyl diphosphate trianion" RELATED [ChEBI:]
synonym: "C45H73O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVLBHBFTRNVIAP-MEGGAXOGSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18144
is_a: CHEBI:58945

[Term]
id: CHEBI:58392
name: alpha-D-glucose 1,6-bisphosphate(4-)
def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3." []
synonym: "1,6-di-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucopyranose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucose 1,6-bisphosphate tetraanion" RELATED [ChEBI:]
synonym: "alpha-D-glucose 1,6-bisphosphate" RELATED [ChEBI:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18148
is_a: CHEBI:58945

[Term]
id: CHEBI:60820
name: 1-C-(indol-3-yl)glycerol 3-phosphate(2-)
def: "An organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate." []
synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-C-(indol-3-yl)glycerol 3-phosphate (2-)" RELATED [ChEBI:]
synonym: "1-C-(indol-3-yl)glycerol 3-phosphate dianion" RELATED [ChEBI:]
synonym: "C11H12NO6P" RELATED FORMULA [ChEBI:]
synonym: "OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18299
is_a: CHEBI:58945

[Term]
id: CHEBI:60929
name: arbutin 6-phosphate(2-)
def: "An organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate." []
synonym: "4-hydroxyphenyl 6-O-phosphonato-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "arbutin 6-phosphate" RELATED [UniProt:]
synonym: "arbutin 6-phosphate (2-)" RELATED [ChEBI:]
synonym: "C12H15O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBHYCDOVYMVLEN-RMPHRYRLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2807
is_a: CHEBI:58945

[Term]
id: CHEBI:60535
name: molybdopterin guanine dinucleotide(3-)
def: "An organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3." []
synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdopterin guanine dinucleotide" RELATED [UniProt:]
synonym: "C20H23N10O13P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/p-3/t4-,5-,6+,9-,10-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQAGYJCYOLHZDH-ILXWUORBSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30404
is_a: CHEBI:58945

[Term]
id: CHEBI:60536
name: molybdopterin cytosine dinucleotide(3-)
def: "Molybdopterin cytosine dinucleotide protonated to pH 7.3" []
synonym: "molybdopterin cytosine dinucleotide" RELATED [UniProt:]
synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23N8O13P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKSPNQYEWZEMMI-FEFZDOOUSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43955
is_a: CHEBI:58945

[Term]
id: CHEBI:60537
name: tungsten-bis(molybdopterin guanine dinucleotide)(4-)
def: "An organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3." []
synonym: "tungsten-bis(molybdopterin guanine dinucleotide)" RELATED [UniProt:]
synonym: "tungsten-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:]
synonym: "C40H44N20O26P4S4W" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLKNBRNGMDZKND-QTMKFSSSSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61128

[Term]
id: CHEBI:60539
name: Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-)
def: "An organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3." []
synonym: "Mo-bis(molybdopterin guanine dinucleotide)" RELATED [UniProt:]
synonym: "molybdate-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:]
synonym: "Mo(=O)-bis(molybdopterin guanine dinucleotide) tetraanion" RELATED [ChEBI:]
synonym: "C40H44MoN20O27P4S4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-8/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPLYCLQDZVSNSU-QLYGWHLRSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61145

[Term]
id: CHEBI:60538
name: Mo(V)-molybdopterin cytosine dinucleotide(2-)
def: "An organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3." []
synonym: "Mo-molybdopterin cytosine dinucleotide" RELATED [UniProt:]
synonym: "Mo(V)-molybdopterin cytosine dinucleotide dianion" RELATED [ChEBI:]
synonym: "C19H25MoN8O16P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-7/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GISCHECZIOGHRK-MQPNXHJTSA-G" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61127

[Term]
id: CHEBI:61146
name: 4-nitrophenyl phosphate(2-)
alt_id: CHEBI:163877
def: "An organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate." []
synonym: "mono(p-nitrophenyl)phosphate(2-)" RELATED [ChEBI:]
synonym: "mono(p-nitrophenyl)phosphate dianion" RELATED [ChEBI:]
synonym: "4-nitrophenyl phosphate dianion" RELATED [ChEBI:]
synonym: "p-nitrophenyl phosphate" RELATED [ChEBI:]
synonym: "p-nitrophenyl phosphate dianion" RELATED [ChEBI:]
synonym: "p-nitrophenyl phosphate(2-)" RELATED [ChEBI:]
synonym: "4-nitrophenyl phosphate" RELATED [UniProt:]
synonym: "mono(p-nitrophenyl)phosphate" RELATED [ChEBI:]
synonym: "mono(4-nitrophenyl)phosphate(2-)" RELATED [ChEBI:]
synonym: "4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mono(4-nitrophenyl)phosphate dianion" RELATED [ChEBI:]
synonym: "C6H4NO6P" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17440

[Term]
id: CHEBI:61083
name: 1-phosphatidyl-1D-myo-inositol-4-phosphate(3-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-phosphatidyl-1D-myo-inositol-4-phosphate." []
synonym: "phosphatidylinositol-4-phosphate trianion" RELATED [ChEBI:]
synonym: "1-phosphatidyl-1D-myo-inositol-4-phosphate trianion" RELATED [ChEBI:]
synonym: "phosphatidylinositol-4-phosphate(3-)" RELATED [ChEBI:]
synonym: "phosphatidylinositol-4-phosphate" RELATED [ChEBI:]
synonym: "(2R)-2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate" RELATED [IUPAC:]
synonym: "1-phosphatidyl-1D-myo-inositol-4-phosphate" RELATED [ChEBI:]
synonym: "1-(3-sn-phosphatidyl)-1D-myo-inositol 4-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17526

[Term]
id: CHEBI:61186
name: 7,8-dihydromonapterin 3-triphosphate(4-)
def: "The organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3." []
synonym: "(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(L-threo-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate" RELATED [SUBMITTER:]
synonym: "7,8-dihydromonapterin triphosphate" RELATED [UniProt:]
synonym: "C9H12N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-NJGYIYPDSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61191

[Term]
id: CHEBI:61194
name: 2'-deoxyinosine 5'-phosphate(2-)
def: "The organophosphate oxoanion that is the dianion of 2'-deoxyinosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. Major species at pH 7.3" []
synonym: "dIMP" RELATED [UniProt:]
synonym: "2'-deoxy-5'-O-phosphonatoinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N4O7P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28806
is_a: CHEBI:58945

[Term]
id: CHEBI:61227
name: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)
def: "An organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3." []
synonym: "beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "C79H127O28P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZESDHPZHQIIGZ-LNZPCPEVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61201

[Term]
id: CHEBI:61230
name: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)
def: "An organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3." []
synonym: "beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(3-)" RELATED [ChEBI:]
synonym: "D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)" RELATED [ChEBI:]
synonym: "C85H137O33P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFMBRXXBELNQLT-OAHMHHMFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61211

[Term]
id: CHEBI:62134
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe
def: "A methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy." []
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1-O-Me" RELATED [ChEBI:]
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe" RELATED [ChEBI:]
synonym: "C29H50N2O21" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N2O21/c1-8(36)30-14-18(40)23(12(6-34)48-26(14)45-3)51-29-22(44)25(17(39)11(5-33)47-29)52-27-15(31-9(2)37)19(41)24(13(7-35)49-27)50-28-21(43)20(42)16(38)10(4-32)46-28/h10-29,32-35,38-44H,4-7H2,1-3H3,(H,30,36)(H,31,37)/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSZNTFKMEGAQIS-SVCFGOAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:61247
name: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)
def: "An organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." []
synonym: "beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "C67H110O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHYLATBINJGPSB-DJAXFCFISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61240

[Term]
id: CHEBI:61252
name: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)
def: "An organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." []
synonym: "alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "C73H120O22P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USQFNTGHPUIHAS-KQIVHAJBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61251

[Term]
id: CHEBI:61254
name: alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-)
def: "An organophosphate oxoanion that is the dianion of alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3." []
synonym: "alpha-D-glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl ditrans,octacis-undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C61H100O12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WADQQVAMGZIDFQ-ZMDJJFASSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61253

[Term]
id: CHEBI:10986
name: (R)-4'-phosphonatopantothenate(3-)
def: "An organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" []
synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4'-phosphopantothenate" RELATED [UniProt:]
synonym: "C9H15NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20891
is_a: CHEBI:58945

[Term]
id: CHEBI:61417
name: TDP(3-)
def: "The organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3." []
synonym: "5-methyluridine 5'-diphosphate(3-)" RELATED [ChEBI:]
synonym: "TDP trianion" RELATED [ChEBI:]
synonym: "TDP" RELATED [ChEBI:]
synonym: "5-methyluridine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N2O12P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYDYNVMCEGXBEM-JXOAFFINSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61377

[Term]
id: CHEBI:61381
name: D-mannitol 1-phosphate(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol." []
synonym: "D-mannitol 1-phosphate dianion" RELATED [ChEBI:]
synonym: "1-O-phosphonato-D-mannitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannitol 1-phosphate" RELATED [ChEBI:]
synonym: "D-mannitol 1-phosphate" RELATED [UniProt:]
synonym: "D-mannitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16298
is_a: CHEBI:58945

[Term]
id: CHEBI:61527
name: D-fructofuranose 6-phosphate(2-)
def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3." []
synonym: "D-fructofuranose 6-phosphate" RELATED [ChEBI:]
synonym: "6-O-phosphonato-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructofuranose 6-phosphate" RELATED [UniProt:]
synonym: "D-fructofuranose 6-phosphate dianion" RELATED [SUBMITTER:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-VRPWFDPXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61553

[Term]
id: CHEBI:61519
name: D-psicose 6-phosphate(2-)
def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3." []
synonym: "D-allulose 6-phosphate(2-)" RELATED [ChEBI:]
synonym: "6-O-phosphonato-D-psicose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allulose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "D-psicose 6-phosphate" RELATED [ChEBI:]
synonym: "D-allulose 6-phosphate" RELATED [UniProt:]
synonym: "D-psicose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-NGJCXOISSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61559

[Term]
id: CHEBI:61563
name: farnesyl triphosphate(4-)
def: "The organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate." []
synonym: "2-trans,6-trans-farnesyl triphosphate" RELATED [UniProt:]
synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesyl triphosphate tetraanion" RELATED [SUBMITTER:]
synonym: "C15H25O10P3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58331
is_a: CHEBI:58945

[Term]
id: CHEBI:61231
name: L-seryl-AMP(1-)
def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP." []
synonym: "5'-O-[(L-seryloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-adenylic acid L-serine anhydride(1-)" RELATED [ChEBI:]
synonym: "L-seryl-AMP" RELATED [UniProt:]
synonym: "5'-adenylic acid L-serine anhydride anion" RELATED [ChEBI:]
synonym: "L-seryl-adenylate(1-)" RELATED [ChEBI:]
synonym: "L-seryl-AMP (1-)" RELATED [ChEBI:]
synonym: "5'-O-({[(2S)-2-amino-3-hydroxypropanoyl]oxy}phosphinato)adenosine" RELATED [IUPAC:]
synonym: "L-seryl-adenylate (1-)" RELATED [SUBMITTER:]
synonym: "C13H18N6O9P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/p-1/t5-,6+,8+,9+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVSYURUCZPPUQD-MACXSXHHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61645

[Term]
id: CHEBI:58749
name: 5-deoxy-alpha-D-ribose 1-phosphate(2-)
def: "An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate." []
synonym: "5-deoxy-1-O-phosphonato-alpha-D-ribofuranose" RELATED [IUPAC:]
synonym: "5-deoxy-alpha-D-ribofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXQFKXPJJNBLSU-TXICZTDVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48462
is_a: CHEBI:58945

[Term]
id: CHEBI:61662
name: 2'-deoxyribonucleoside triphosphate oxoanion
is_a: CHEBI:58945

[Term]
id: CHEBI:61429
name: dGTP(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate." []
synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyguanosine 5'-triphosphate tetraanion" RELATED [ChEBI:]
synonym: "dGTP" RELATED [UniProt:]
synonym: "2'-deoxyguanosine 5'-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "dGTP tetraanion" RELATED [SUBMITTER:]
synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57794
is_a: CHEBI:61662

[Term]
id: CHEBI:61481
name: dCTP(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate; major species at pH 7.3." []
synonym: "deoxycytidine triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "2'-deoxycytidine 5'-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "2'-deoxycytidine 5'-triphosphate" RELATED [ChEBI:]
synonym: "dCTP tetraanion" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dCTP" RELATED [UniProt:]
synonym: "C9H12N3O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57724
is_a: CHEBI:61662

[Term]
id: CHEBI:61382
name: dITP(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxyinosine 5'-triphosphate, arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3." []
synonym: "dITP" RELATED [UniProt:]
synonym: "2'-deoxyinosine-5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyinosine-5'-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "dITP tetraanion" RELATED [ChEBI:]
synonym: "2'-deoxyinosine-5'-triphosphate tetraanion" RELATED [ChEBI:]
synonym: "C10H11N4O13P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28807
is_a: CHEBI:61662

[Term]
id: CHEBI:61555
name: dUTP(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate." []
synonym: "dUTP" RELATED [UniProt:]
synonym: "deoxy-UTP(4-)" RELATED [SUBMITTER:]
synonym: "2'-deoxyuridine-5'-triphosphate tetraanion" RELATED [ChEBI:]
synonym: "2'-deoxyuridine-5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyuridine-5'-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "dUTP tetraanion" RELATED [ChEBI:]
synonym: "deoxyuridine-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "C9H11N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58212
is_a: CHEBI:61662

[Term]
id: CHEBI:61404
name: dATP(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3." []
synonym: "dATP" RELATED [UniProt:]
synonym: "2'-deoxyadenosine 5'-triphosphate(4-)" RELATED [SUBMITTER:]
synonym: "2'-deoxyadenosine 5'-triphosphate tetraanion" RELATED [ChEBI:]
synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "dATP tetraanion" RELATED [SUBMITTER:]
synonym: "C10H12N5O12P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16284
is_a: CHEBI:61662

[Term]
id: CHEBI:495505
name: dATP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3." []
synonym: "dATP trianion" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O12P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16284
is_a: CHEBI:61662

[Term]
id: CHEBI:58212
name: dUTP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3." []
synonym: "dUTP trianion" RELATED [ChEBI:]
synonym: "2'-deoxyuridine 5'-triphosphate trianion" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyuridine 5'-triphosphate(3-)" RELATED [ChEBI:]
synonym: "C9H12N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17625
relationship: is_conjugate_acid_of CHEBI:61555
is_a: CHEBI:61662

[Term]
id: CHEBI:57724
name: dCTP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups." []
synonym: "dCTP trianion" RELATED [ChEBI:]
synonym: "C9H13N3O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16311
relationship: is_conjugate_acid_of CHEBI:61481
is_a: CHEBI:61662

[Term]
id: CHEBI:57794
name: dGTP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups." []
synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dGTP trianion" RELATED [ChEBI:]
synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16497
relationship: is_conjugate_acid_of CHEBI:61429
is_a: CHEBI:61662

[Term]
id: CHEBI:61560
name: 2'-deoxyribonucleoside 5'-triphosphate(4-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion being the tetraanion formed by global deprotonation of the triphosphate group." []
synonym: "dNTP(4-)" RELATED [SUBMITTER:]
synonym: "deoxyribonucleoside triphosphate(4-)" RELATED [ChEBI:]
synonym: "C6H11O12P3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16381
is_a: CHEBI:61662

[Term]
id: CHEBI:58370
name: dTTP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3." []
synonym: "dTTP(3-)" EXACT [UniProt:]
synonym: "dTTP trianion" RELATED [ChEBI:]
synonym: "C10H14N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18077
relationship: is_conjugate_acid_of CHEBI:37568
is_a: CHEBI:61662

[Term]
id: CHEBI:61731
name: 5-methyl-dCTP(4-)
def: "The 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3." []
synonym: "2'-deoxy-5-methyl-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyl-dCTP" RELATED [UniProt:]
synonym: "C10H14N3O13P3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGYHUCPPLJOZIX-XLPZGREQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61662
relationship: is_conjugate_base_of CHEBI:61766

[Term]
id: CHEBI:63209
name: 2-hydroxy-dATP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3." []
synonym: "2-OH-dATP(3-)" RELATED [ChEBI:]
synonym: "2-HO-dATP(3-)" RELATED [ChEBI:]
synonym: "2'-deoxy-2-hydroxyadenosine triphosphate(3-)" RELATED [ChEBI:]
synonym: "2'-deoxy-2-hydroxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine" RELATED [IUPAC:]
synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-2-oxo-3-hydroadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-dATP" RELATED [UniProt:]
synonym: "d(isoGTP)(3-)" RELATED [ChEBI:]
synonym: "2'-deoxyisoguanosine triphosphate(3-)" RELATED [ChEBI:]
synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61662
relationship: is_conjugate_base_of CHEBI:63208

[Term]
id: CHEBI:63222
name: 8-oxo-dGTP(3-)
def: "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups." []
synonym: "8-oxo-dGTP" RELATED [UniProt:]
synonym: "8-oxo-7,8-dihydro-2'-dGTP(3-)" RELATED [ChEBI:]
synonym: "8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate(3-)" RELATED [ChEBI:]
synonym: "8-oxodeoxyguanosine triphosphate(3-)" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-8-oxo-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUZOGVVQWCXXDP-VPENINKCSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61662
relationship: is_conjugate_base_of CHEBI:63220

[Term]
id: CHEBI:61665
name: 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-)
def: "An organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose." []
synonym: "3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose anion" RELATED [ChEBI:]
synonym: "3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" RELATED [UniProt:]
synonym: "C17H30O18P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKSIIEJIUCAGDU-INGYFCGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61664

[Term]
id: CHEBI:61567
name: D-hexopyranose 6-phosphate(2-)
def: "The organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3." []
synonym: "D-hexose 6-phosphate" RELATED [UniProt:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-KNZZERQRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61667

[Term]
id: CHEBI:61548
name: D-glucopyranose 6-phosphate(2-)
def: "An organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3." []
synonym: "6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:]
synonym: "D-glucopyranose 6-phosphate dianion" RELATED [ChEBI:]
synonym: "D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucopyranose 6-phosphate" RELATED [UniProt:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4170
is_a: CHEBI:61567

[Term]
id: CHEBI:58735
name: D-mannopyranose 6-phosphate(2-)
def: "Dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function." []
synonym: "6-O-phosphonato-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-QTVWNMPRSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48066
is_a: CHEBI:61567

[Term]
id: CHEBI:61761
name: D-mannosyl di-trans,poly-cis-undecaprenyl phosphate(1-)
def: "The organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl di-trans,poly-cis-undecaprenyl phosphate. Major microspecies at pH 7.3." []
synonym: "D-mannosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannosyl di-trans,octa-cis-undecaprenyl phosphate" RELATED [UniProt:]
synonym: "C61H100O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-WFOXJJRZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61760

[Term]
id: CHEBI:61931
name: glycerol 1-phosphoserine(1-)
def: "A organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3." []
synonym: "glycerophosphoserine(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-{[(2,3-dihydroxypropoxy)phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-glycerophosphoserine(1-)" RELATED [ChEBI:]
synonym: "glycerophosphoserine" RELATED [UniProt:]
synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWZWYGMENQVNFU-AKGZTFGVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35766
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62013

[Term]
id: CHEBI:61984
name: (E)-2-methylgeranyl diphosphate(3-)
def: "An organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate." []
synonym: "(E)-2-methylgeranyl pyrophosphate trianion" RELATED [ChEBI:]
synonym: "(E)-2-methylgeranyl diphosphate" RELATED [ChEBI:]
synonym: "(E)-2-methylgeranyl pyrophosphate" RELATED [ChEBI:]
synonym: "(E)-2-methylgeranyl diphosphate trianion" RELATED [ChEBI:]
synonym: "(E)-2-methylgeranyl pyrophosphate(3-)" RELATED [ChEBI:]
synonym: "C11H19O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRUWPPRJQIGKNB-ZHACJKMWSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61982

[Term]
id: CHEBI:61933
name: glycerophosphoglycerol(1-)
def: "An organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3." []
synonym: "glycerophosphoglycerol" RELATED [UniProt:]
synonym: "glycerophosphoglycerol" RELATED [ChEBI:]
synonym: "glycerophosphoglycerol anion" RELATED [ChEBI:]
synonym: "bis(2,3-dihydroxypropyl) phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14O8P" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP([O-])(=O)OCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLCSXHMJULHSJN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:5457
is_a: CHEBI:58945

[Term]
id: CHEBI:61970
name: N-acetyl-alpha-D-galactosamine 1-phosphate(2-)
def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3." []
synonym: "2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate" RELATED [UniProt:]
synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate dianion" RELATED [ChEBI:]
synonym: "N-acetyl-D-galactosamine 1-phosphate(2-)" RELATED [SUBMITTER:]
synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-JAJWTYFOSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44313
is_a: CHEBI:58945

[Term]
id: CHEBI:62041
name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-)
def: "An organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate." []
synonym: "adenosine(5')pentaphosphonato(5')adenosine(5-)" RELATED [ChEBI:]
synonym: "P(1),P(5)-di(adenosine-5'-)pentaphosphate(5-)" RELATED [SUBMITTER:]
synonym: "P(1),P(5)-di(adenosine-5')-pentaphosphate(5-)" RELATED [SUBMITTER:]
synonym: "Ap5A" RELATED [SUBMITTER:]
synonym: "C20H24N10O22P5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIMACDRJUANHTJ-XPWFQUROSA-I" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28898
is_a: CHEBI:58945

[Term]
id: CHEBI:62209
name: CoA-disulfide(8-)
def: "An organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3." []
synonym: "coenzyme A disulfide(8-)" RELATED [ChEBI:]
synonym: "CoA disulfide(8-)" RELATED [ChEBI:]
synonym: "coenzyme A disulfide octaanion" RELATED [ChEBI:]
synonym: "coenzyme A disulfide" RELATED [ChEBI:]
synonym: "CoA-disulfide" RELATED [UniProt:]
synonym: "CoA-disulfide octaanion" RELATED [ChEBI:]
synonym: "C42H62N14O32P6S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAISMNQCMHVVLO-ODFVJXNFSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:16161

[Term]
id: CHEBI:62233
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-)
def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." []
synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C94H155N9O25P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CALJPWOWZPDIQK-PRHZHQPTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:27811

[Term]
id: CHEBI:62234
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine(2-)
def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." []
synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C96H158N10O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKYTGCICDTHCU-OQUIGZRYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62232

[Term]
id: CHEBI:62235
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-)
def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." []
synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C100H164N12O28P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-2/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHRUXPZJMOQNMD-JUFGKSSKSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62231

[Term]
id: CHEBI:62236
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-)
def: "The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group." []
synonym: "undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C104H170N14O30P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-2/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXIOLGPNCLFPPI-SUNKJSOLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:27457

[Term]
id: CHEBI:62249
name: N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-)
def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3." []
synonym: "2-acetamido-2,6-dideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-fucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "C63H103NO11P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-2/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTRCKQFHHUDBPZ-YOZHXUPDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62422

[Term]
id: CHEBI:62237
name: cardiolipin(2-)
def: "The organophosphate oxoanion that is the dianion formed from the phosphatidylglycerol cardiolipin by loss of an electron from each of the phospho groups." []
synonym: "a diphosphatidylglycerol(2-)" RELATED [ChEBI:]
synonym: "a cardiolipin" RELATED [UniProt:]
synonym: "a diphosphatidylglycerol (2-)" RELATED [ChEBI:]
synonym: "diphosphatidylglycerol(2-)" RELATED [SUBMITTER:]
synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol(2-)" RELATED [ChEBI:]
synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol (2-)" RELATED [ChEBI:]
synonym: "C13H16O17P2R4" RELATED FORMULA [ChEBI:]
synonym: "OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28494
is_a: CHEBI:58945

[Term]
id: CHEBI:62246
name: (S)-2-hydroxypropylphosphonate
def: "The organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3." []
synonym: "hydrogen [(2S)-2-hydroxypropyl]phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxypropylphosphonate" EXACT [UniProt:]
synonym: "C3H8O4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVCONUOLQASEW-VKHMYHEASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:45410

[Term]
id: CHEBI:62371
name: propanoyl-AMP(1-)
def: "An organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3" []
synonym: "propionyl-AMP(1-)" RELATED [ChEBI:]
synonym: "5'-O-[(propionyloxy)phosphinato]adenosine" RELATED [IUPAC:]
synonym: "5'-O-[(propanoyloxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "propanoyladenylate" RELATED [ChEBI:]
synonym: "propanoyl-AMP(1-)" EXACT [SUBMITTER:]
synonym: "propanoyladenylate(1-)" RELATED [ChEBI:]
synonym: "propionyladenylate(1-)" RELATED [SUBMITTER:]
synonym: "propionyl-adenosine monophosphate(1-)" RELATED [SUBMITTER:]
synonym: "propanoyl-adenosine monophosphate(1-)" RELATED [ChEBI:]
synonym: "C13H17N5O8P" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62415

[Term]
id: CHEBI:62256
name: alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3." []
synonym: "2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [IUPAC:]
synonym: "rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C69H113NO16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILEUMOHGJLLHBD-ZBMKVMBCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62425

[Term]
id: CHEBI:62257
name: alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" []
synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "rhamnose-(alpha1,2)-rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C75H123NO20P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYNYZURGNSGTSC-AVKZOUTASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62427

[Term]
id: CHEBI:62258
name: alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
def: "A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" []
synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)" RELATED [ChEBI:]
synonym: "alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rhamnose(alpha1,3)-rhamnose-(alpha1,2)-rhamnose-(alpha,4)-N-acetylglucosamine pyrophosphorylundecaprenol" RELATED [ChEBI:]
synonym: "C81H133NO24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/p-2/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKQRBXXUTZUYJO-ISYBSGIBSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62430

[Term]
id: CHEBI:62283
name: 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate(3-)
def: "A triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate." []
synonym: "2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate(3-)" RELATED [ChEBI:]
synonym: "ManNAc3NAcA-(betabeta1,3)-FucNAc-PP-undecaprenyl(3-)" RELATED [ChEBI:]
synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C73H116N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/p-3/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHNAHLCSIUJLNH-BLNXMJBZSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:62286
name: 2'-deoxyinosine-5'-diphosphate(3-)
def: "An organophosphate oxoanion arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate; major species at pH 7.3." []
synonym: "deoxyinosine diphosphate(3-)" RELATED [SUBMITTER:]
synonym: "dIDP" RELATED [ChEBI:]
synonym: "2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dIDP(3-)" RELATED [ChEBI:]
synonym: "2'-deoxyinosine-5'-diphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyinosine-5'-diphosphate" RELATED [UniProt:]
synonym: "deoxyinosine diphosphate" RELATED [ChEBI:]
synonym: "C10H11N4O10P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28823
is_a: CHEBI:58945

[Term]
id: CHEBI:62338
name: O(4)-phosphonato-L-tyrosine(2-)
def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphonato-L-tyrosine; major species at pH 7.3." []
synonym: "O(4)-phosphonato-L-tyrosine" RELATED [UniProt:]
synonym: "O-phosphotyrosine(2-)" RELATED [SUBMITTER:]
synonym: "phosphonotyrosine(2-)" RELATED [SUBMITTER:]
synonym: "(2S)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine phosphate(2-)" RELATED [SUBMITTER:]
synonym: "O-phospho-L-tyrosine(2-)" RELATED [SUBMITTER:]
synonym: "phosphotyrosine(2-)" RELATED [SUBMITTER:]
synonym: "(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate" RELATED [IUPAC:]
synonym: "O-phosphono-L-tyrosine(2-)" RELATED [SUBMITTER:]
synonym: "C9H10NO6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37788
is_a: CHEBI:58945

[Term]
id: CHEBI:62414
name: biotinyl-5'-AMP(1-)
def: "The organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3." []
synonym: "biotinyl-5'-adenylate (1-)" RELATED [SUBMITTER:]
synonym: "biotinyl-5'-adenylate" RELATED [MetaCyc:]
synonym: "C20H27N7O9PS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/p-1/t9-,10+,11-,13-,15+,16+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTQCSTJVMLODHM-RHCAYAJFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:3110
is_a: CHEBI:58945

[Term]
id: CHEBI:62418
name: 3-oxohexanoyl-CoA(4-)
def: "The organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3." []
synonym: "K-hexanoyl-CoA" RELATED [MetaCyc:]
synonym: "ketohexanoyl-coenzyme-A" RELATED [MetaCyc:]
synonym: "K-hexanoyl-CoA (4-)" RELATED [SUBMITTER:]
synonym: "3-oxohexanoyl-CoA" RELATED [UniProt:]
synonym: "3-Oxohexanoyl-CoA" RELATED [MetaCyc:]
synonym: "ketohexanoyl-CoA (4-)" RELATED [SUBMITTER:]
synonym: "C27H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27648
is_a: CHEBI:58945

[Term]
id: CHEBI:62537
name: N-acylphosphatidylethanolamine(1-)
def: "An organophosphate oxoanion derived from deprotonation of the phosphate group of any N-acylphosphatidylethanolamine." []
synonym: "N-acylphosphatidylethanolamine" RELATED [UniProt:]
synonym: "2-(acylamino)ethyl 2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10NO9PR3" RELATED FORMULA [ChEBI:]
synonym: "[O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:61232

[Term]
id: CHEBI:62573
name: CDP-1L-myo-inositol(2-)
def: "An organophosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3." []
synonym: "5'-O-{[({[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-3D-myo-inositol(2-)" RELATED [ChEBI:]
synonym: "CDP-1L-myo-inositol" RELATED [UniProt:]
synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWZKVMBRYZSGFS-WRUQXNMMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62566

[Term]
id: CHEBI:62576
name: bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-)
def: "An organophosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate." []
synonym: "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate" RELATED [UniProt:]
synonym: "C12H21O17P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFRNHZNPYSOZBU-MCUIPIIISA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62574

[Term]
id: CHEBI:49299
name: D-fructofuranose 1,6-bisphosphate(4-)
def: "An organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate." []
synonym: "1,6-di-O-phosphonato-D-fructofuranose" RELATED [IUPAC:]
synonym: "D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-VRPWFDPXSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37736
is_a: CHEBI:58945

[Term]
id: CHEBI:32968
name: alpha-D-fructofuranose 1,6-bisphosphate(4-)
def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." []
synonym: "1,6-di-O-phosphonato-alpha-D-fructofuranose" RELATED [IUPAC:]
synonym: "alpha-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:40595
is_a: CHEBI:49299

[Term]
id: CHEBI:32966
name: beta-D-fructofuranose 1,6-bisphosphate(4-)
def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." []
synonym: "beta-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-J" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28013
is_a: CHEBI:49299

[Term]
id: CHEBI:62639
name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-)
def: "The organophosphate oxoanion formed by global deprotonation of the diphosphate group in 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; principal microspecies at pH 7.3." []
synonym: "omega,E,E,Z-geranylgeranyl diphosphate" RELATED [MetaCyc:]
synonym: "di-trans,poly-cis-geranylgeranyl diphosphate" RELATED [SUBMITTER:]
synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cis,6-trans,10-trans-geranylgeranyl diphosphate" RELATED [UniProt:]
synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-KWBDAJKESA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10698
is_a: CHEBI:58945

[Term]
id: CHEBI:62727
name: molybdopterin adenine dinucleotide(3-)
def: "An organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3." []
synonym: "molybdopterin adenine dinucleotide" RELATED [UniProt:]
synonym: "adenylated molybdopterin(3-)" RELATED [ChEBI:]
synonym: "MPT-AMP(3-)" RELATED [ChEBI:]
synonym: "5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenylyl-molybdopterin(3-)" RELATED [ChEBI:]
synonym: "C20H23N10O12P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJXFAXLUOKQPAQ-YPRLVJTJSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62728

[Term]
id: CHEBI:62860
name: 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)
def: "An organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3." []
synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:]
synonym: "4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:]
synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:]
synonym: "4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:]
synonym: "4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)" RELATED [ChEBI:]
synonym: "C88H138O35P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIYSMWRELQLQLB-JFOSXXDBSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62858

[Term]
id: CHEBI:62643
name: anionic phospholipid
def: "Any organophosphate oxoanion that is a negatively charged phospholipid, e.g. phosphatidylserine(1-), phosphatidate(2-), phosphatidylglycerol(1-)." []
synonym: "anionic phospholipids" RELATED [ChEBI:]
synonym: "phospholipid anion" RELATED [ChEBI:]
synonym: "phospholipid anions" RELATED [ChEBI:]
is_a: CHEBI:58945

[Term]
id: CHEBI:57739
name: phosphatidate(2-)
def: "An ionic phospholipid that is a dianion of a phosphatidic acid arising from deprotonation of both phosphate OH groups." []
synonym: "phosphatidate" RELATED [ChEBI:]
synonym: "phosphatidate dianion" RELATED [ChEBI:]
synonym: "phosphatidates" RELATED [ChEBI:]
synonym: "a 1,2-diacylglycerol-3-phosphate" RELATED [UniProt:]
synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16337
is_a: CHEBI:62643

[Term]
id: CHEBI:60523
name: phosphatidylglycerol(1-)
def: "An ionic phospholipid that is the organophosphate oxoanion formed from phosphatidylglycerol by removal of a proton from the phosphate OH group." []
synonym: "phosphatidylglycerol" RELATED [UniProt:]
synonym: "C8H12O10PR2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17517
is_a: CHEBI:62643

[Term]
id: CHEBI:62877
name: 2-deoxy-D-ribofuranose 5-phosphate(2-)
def: "The organophosphate oxoanion that is the dianion of 2-deoxy-D-ribofuranose 5-phosphate formed by loss of a proton from each of the OH groups of the phospho group." []
synonym: "[(2R,3S)-3,5-dihydroxytetrahydrofuran-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-D-erythro-pentofuranose 5-phosphate" RELATED [ChEBI:]
synonym: "[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl phosphate" RELATED [SUBMITTER:]
synonym: "2-deoxy-5-O-phosphonato-D-erythro-pentofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKZFLSZAWCYPOC-PYHARJCCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:55513

[Term]
id: CHEBI:62890
name: 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-)
def: "The organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3" []
synonym: "4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate" RELATED [UniProt:]
synonym: "cThz-P" RELATED [SUBMITTER:]
synonym: "C7H7NO6PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWECMAHAKFWYNV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62912

[Term]
id: CHEBI:62959
name: N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
def: "The dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." []
synonym: "N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(2-)" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,octacis-undecaprenol" RELATED [UniProt:]
synonym: "C63H103NO12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEVJGTXBHJNFAZ-JXCMATCVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:62958

[Term]
id: CHEBI:63165
name: ribonucleoside monophosphate oxoanion
is_a: CHEBI:58945

[Term]
id: CHEBI:13197
name: ribonucleoside 3'-monophosphate(2-)
def: "A ribonucleoside 3'-monophosphate(2-) oxoanion in which both of the acidic hydroxy groups from the phosphate moiety are deprotonated." []
synonym: "C6H11O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:63165
relationship: is_conjugate_base_of CHEBI:37009

[Term]
id: CHEBI:63212
name: 2-hydroxy-dAMP(2-)
def: "An organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate." []
synonym: "2'-deoxyisoguanosine monophosphate(2-)" RELATED [ChEBI:]
synonym: "2-hydroxy-dAMP" RELATED [UniProt:]
synonym: "2-HO-dAMP(2-)" RELATED [ChEBI:]
synonym: "2'-deoxy-2-hydroxy-5'-O-phosphonatoadenosine" RELATED [IUPAC:]
synonym: "2'-deoxy-2-oxo-5'-O-phosphonato-3-hydroadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-OH-dAMP(2-)" RELATED [ChEBI:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:63211

[Term]
id: CHEBI:63224
name: 8-oxo-dGMP(2-)
def: "An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP." []
synonym: "2'-deoxy-8-oxo-5'-O-phosphonato-7,8-dihydroguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-oxo-dGMP" RELATED [UniProt:]
synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQIVLFLYHYFRKU-VPENINKCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:63223

[Term]
id: CHEBI:58588
name: flavonol oxoanion
def: "The conjugate base of a flavonol compound." []
synonym: "flavonolate" RELATED [ChEBI:]
synonym: "C15H4O3R5" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28802
is_a: CHEBI:25696

[Term]
id: CHEBI:58412
name: syringetin(1-)
def: "The 3-oxoanion of syringetin." []
synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13O8" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18215
is_a: CHEBI:58588

[Term]
id: CHEBI:58395
name: myricetin(1-)
def: "A flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." []
synonym: "myricetin" RELATED [UniProt:]
synonym: "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18152
is_a: CHEBI:58588

[Term]
id: CHEBI:60006
name: laricitrin(1-)
def: "The conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3." []
synonym: "laricitrin anion" RELATED [ChEBI:]
synonym: "laricitrin 3-olate" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "laricitrin" RELATED [UniProt:]
synonym: "C16H11O8" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFYMYCCYMJIYAB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58588
relationship: is_conjugate_base_of CHEBI:31763

[Term]
id: CHEBI:58883
name: flavonolate 7-O-beta-D-glucoside
def: "The conjugate base of a 7-O-beta-D-glucosylflavonol compound." []
synonym: "flavonolate 7-O-beta-D-glucosides" RELATED [ChEBI:]
synonym: "flavonol 7-O-beta-D-glucoside" RELATED [UniProt:]
synonym: "C21H15O9R4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c([O-])c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52144
is_a: CHEBI:25696

[Term]
id: CHEBI:58407
name: isoscoparin-7-olate
def: "The 7-oxoanion of isoscoparin." []
synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H21O11" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18200
is_a: CHEBI:25696

[Term]
id: CHEBI:58417
name: 3-demethylubiquinone-9(1-)
def: "Conjugate base of 3-demethylubiquinone-9." []
synonym: "2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H79O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C([O-])C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:18238

[Term]
id: CHEBI:58447
name: isovitexin-7-olate
def: "The 7-oxoanion of isovitexin." []
synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H19O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18330
is_a: CHEBI:25696

[Term]
id: CHEBI:58470
name: apigenin-7-olate
def: "The 7-oxoanion of apigenin" []
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18388
is_a: CHEBI:25696

[Term]
id: CHEBI:58474
name: 3,6-dioxocyclohexa-1,4-dien-1-olate
def: "Conjugate base of 2-hydroxy-1,4-benzoquinone" []
synonym: "3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:18400

[Term]
id: CHEBI:58539
name: L-dehydroascorbate
def: "An organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position." []
synonym: "2-[(1S)-1,2-dihydroxyethyl]-3,4,5-trioxotetrahydrofuran-2-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dehydro-L-ascorbate" RELATED [ChEBI:]
synonym: "L-dehydroascorbic acid(1-)" RELATED [ChEBI:]
synonym: "dehydroascorbate" RELATED [ChEBI:]
synonym: "L-dehydroascorbate anion" RELATED [ChEBI:]
synonym: "C6H5O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C-]1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OESHPIGALOBJLM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27956
is_a: CHEBI:25696

[Term]
id: CHEBI:58544
name: 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate
def: "Conjugate base of 3,3',4',5,7-pentahydroxy-8-methoxyflavone" []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11O8" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28018
is_a: CHEBI:25696

[Term]
id: CHEBI:58571
name: 5-methylbarbituride
def: "Conjugate base of 5-methylbarbituric acid." []
synonym: "5-methyl-2,4,6-trioxohexahydropyrimidin-5-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[c-]1c(=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBBZMONZPQRPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28492
is_a: CHEBI:25696

[Term]
id: CHEBI:58573
name: kaempferol oxoanion
def: "The 3-oxoanion of kaempferol." []
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28499
is_a: CHEBI:25696

[Term]
id: CHEBI:58604
name: L-mimosine(1-)
def: "Conjugate base of L-mimosine." []
synonym: "(2S)-2-azaniumyl-3-(3-oxido-4-oxopyridin-1(4H)-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cn1ccc(=O)c([O-])c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29063
is_a: CHEBI:25696

[Term]
id: CHEBI:58616
name: 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate
def: "Conjugate base of 3-hydroxy-2-methylquinolin-4(1H)-one." []
synonym: "2-methyl-4-oxo-1,4-dihydroquinolin-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1[nH]c2ccccc2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCXZVPPDJYLDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29216
is_a: CHEBI:25696

[Term]
id: CHEBI:58636
name: 2-hydroxy-2,3-dihydrogenistein-7-olate
def: "The 7-oxoanion of 2-hydroxy-2,3-dihydrogenistein." []
synonym: "2,5-dihydroxy-3-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11O6" RELATED FORMULA [ChEBI:]
synonym: "OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31080
is_a: CHEBI:25696

[Term]
id: CHEBI:57266
name: (-)-usnic acid(2-)
def: "Dianion of (-)-usnic acid." []
synonym: "(9aS)-4,8-diacetyl-3-hydroxy-2,9a-dimethyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-1,7-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14O7" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:122
is_a: CHEBI:25696

[Term]
id: CHEBI:57284
name: 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate
def: "Conjugate base of 5,7-dihydroxy-4'-methoxyflavone." []
synonym: "5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15335
is_a: CHEBI:25696

[Term]
id: CHEBI:57294
name: (+)-dihydrokaempferol 7-oxoanion
def: "Conjugate base of (+)-dihydrokaempferol." []
synonym: "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15401
is_a: CHEBI:25696

[Term]
id: CHEBI:58691
name: (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate
def: "Conjugate base of (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one." []
synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=C([O-])C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/p-1/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:4077
is_a: CHEBI:25696

[Term]
id: CHEBI:58696
name: flaviolin-2-olate
def: "Conjugate base of flaviolin." []
synonym: "5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H5O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:42646
is_a: CHEBI:25696

[Term]
id: CHEBI:59252
name: linear tetrapyrrole anion
def: "An organic anion arising from deprotonation of a acyclic tetrapyrrole compound." []
synonym: "acyclic tetrapyrrole anion" RELATED [ChEBI:]
synonym: "linear tetrapyrrole anions" RELATED [ChEBI:]
synonym: "acyclic tetrapyrrole anions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:58716
name: red chlorophyll catabolite(2-)
def: "Dianion of red chlorophyll catabolite." []
synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H36N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUGDLVKQDJHHDW-CRRWILEESA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47899
is_a: CHEBI:59252

[Term]
id: CHEBI:58719
name: primary fluorescent chlorophyll catabolite(2-)
def: "Dianion of primary fluorescent chlorophyll catabolite." []
synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H39N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b31-29-/t17-,21-,23?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHQSFNUIHPNTMW-LRYVNUGJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47951
is_a: CHEBI:59252

[Term]
id: CHEBI:57845
name: preuroporphyrinogen(8-)
def: "Octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3." []
synonym: "preuroporphyrinogen octaanion" RELATED [ChEBI:]
synonym: "3,8,13,18-tetrakis(carboxylatomethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H38N4O17" RELATED FORMULA [ChEBI:]
synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16645
is_a: CHEBI:59252

[Term]
id: CHEBI:57899
name: 15,16-dihydrobiliverdin(2-)
def: "Dicarboxylate anion of 15,16-dihydrobiliverdin; major species at pH 7.3." []
synonym: "8,12-bis(2-carboxylatoethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "15,16-dihydrobiliverdin dianion" RELATED [ChEBI:]
synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b27-14-,28-15-/t26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQHDSLZHMAUUQK-ZTYGKHTCSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16790
is_a: CHEBI:59252

[Term]
id: CHEBI:61796
name: dinoflagellate luciferin(1-)
def: "The linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3." []
synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dinoflagellate luciferin" RELATED [UniProt:]
synonym: "C33H39N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1([NH2+]\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:61702
relationship: is_conjugate_acid_of CHEBI:61706
is_a: CHEBI:59252

[Term]
id: CHEBI:58781
name: (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate
def: "Conjugate base of (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one." []
synonym: "(4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17O7" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1c(O)c(C)c(O)c(c1O)[C@@]1(C)C=CC([O-])=C(C(C)=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49098
is_a: CHEBI:25696

[Term]
id: CHEBI:57986
name: riboflavin(1-)
def: "The anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin." []
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "riboflavin" RELATED [UniProt:]
synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI:]
synonym: "C17H19N4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17015
is_a: CHEBI:25696

[Term]
id: CHEBI:59561
name: diamino acid anion
is_a: CHEBI:25696

[Term]
id: CHEBI:59635
name: organophosphonate oxoanion
def: "An organic phosphonic acid derivative in which one or more oxygen atoms of the phosphonate group(s) has been deprotonated." []
synonym: "organophosphonate oxoanions" RELATED [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:36360

[Term]
id: CHEBI:44940
name: 4-nitrophenyl methylphosphonate
def: "A phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206." []
synonym: "4-nitrophenyl methylphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO5P" RELATED FORMULA [ChEBI:]
synonym: "CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJPXTXIEAOSJBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:59635

[Term]
id: CHEBI:44480
name: 5-(p-nitrophenylphosphonate)pentanoic acid
def: "A nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7." []
synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" RELATED [PDBeChem:]
synonym: "(5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate" RELATED [PDB:]
synonym: "5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13NO7P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVVZSEXTAACTPS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:25384
is_a: CHEBI:59635

[Term]
id: CHEBI:59458
name: N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-)
alt_id: CHEBI:57507
def: "Trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions." []
synonym: "N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate trianion" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate" RELATED [UniProt:]
synonym: "C12H20N2O9PS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15769
is_a: CHEBI:59635

[Term]
id: CHEBI:60032
name: undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)
def: "The ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3." []
synonym: "N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C86H140N7O21P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SULOOAFLXMQJSF-OGDYFQGPSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:37738

[Term]
id: CHEBI:60033
name: undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)
def: "The organophosphate oxoanion of overall charge -3 formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3." []
synonym: "N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C94H153N8O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULXTYUPMJXVUHQ-OVTFQNCVSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:27692

[Term]
id: CHEBI:58383
name: phosphonoacetaldehyde(1-)
def: "An organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3." []
synonym: "hydrogen (2-oxoethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphonoacetaldehyde" RELATED [UniProt:]
synonym: "phosphonoacetaldehyde anion" RELATED [ChEBI:]
synonym: "C2H4O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEMKIGUKNDOZEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18124
is_a: CHEBI:59635

[Term]
id: CHEBI:60991
name: 2-hydroxyethylphosphonic acid(1-)
def: "An organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3." []
synonym: "hydrogen (2-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyethylphosphonate" RELATED [UniProt:]
synonym: "HEP" RELATED [ChEBI:]
synonym: "2-hydroxyethylphosphonate" RELATED [ChEBI:]
synonym: "2-hydroxyethylphosphonic acid anion" RELATED [ChEBI:]
synonym: "C2H6O4P" RELATED FORMULA [ChEBI:]
synonym: "OCCP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEHJHHHUIGULEI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:1159

[Term]
id: CHEBI:61387
name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
def: "The organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3." []
synonym: "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol" RELATED [UniProt:]
synonym: "C87H139N7O23P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNWZQTONLRRPST-KLDRQJOASA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:61543

[Term]
id: CHEBI:61388
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
def: "The organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3." []
synonym: "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [UniProt:]
synonym: "C95H152N8O28P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXJNZXDFVLDLEI-DYDCPVFNSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:28138

[Term]
id: CHEBI:62247
name: (1R,2S)-epoxypropylphosphonate(1-)
def: "An organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3." []
synonym: "(1R,2S)-epoxypropylphosphonate" RELATED [UniProt:]
synonym: "fosfomycin(1-)" RELATED [ChEBI:]
synonym: "hydrogen [(2R,3S)-3-methyloxiran-2-yl]phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fosfomycin" RELATED [SUBMITTER:]
synonym: "C3H6O4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H]1P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_acid_of CHEBI:62419
relationship: is_conjugate_base_of CHEBI:28915

[Term]
id: CHEBI:62419
name: (1R,2S)-epoxypropylphosphonate(2-)
def: "An organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid." []
synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-epoxypropylphosphonate dianion" RELATED [ChEBI:]
synonym: "(1R,2S)-epoxypropylphosphonate" RELATED [ChEBI:]
synonym: "fosfomycin(2-)" RELATED [ChEBI:]
synonym: "fosfomycin" RELATED [ChEBI:]
synonym: "fosfomycin dianion" RELATED [ChEBI:]
synonym: "C3H5O4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H]1P([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59635
relationship: is_conjugate_base_of CHEBI:62247

[Term]
id: CHEBI:59653
name: arseno-mycothiol(1-)
def: "The anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol." []
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxyarsinato)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenomycothiol(1-)" RELATED [ChEBI:]
synonym: "C17H30AsN2O15S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-1/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:59651
relationship: is_conjugate_acid_of CHEBI:59655

[Term]
id: CHEBI:59655
name: arseno-mycothiol(2-)
def: "The dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol." []
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsonato-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "arseno-mycothiol" RELATED [UniProt:]
synonym: "arsenomycothiol(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H29AsN2O15S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:59653

[Term]
id: CHEBI:58795
name: 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate
def: "Conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group." []
synonym: "1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(=O)C(\\[O-])=C\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49252
is_a: CHEBI:25696

[Term]
id: CHEBI:58806
name: ascopyrone M(1-)
def: "Conjugate base of ascopyrone M." []
synonym: "ascopyrone M anion" RELATED [ChEBI:]
synonym: "(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OCC(=O)C([O-])=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50070
is_a: CHEBI:25696

[Term]
id: CHEBI:58807
name: ascopyrone P(1-)
def: "Conjugate base of ascopyrone P." []
synonym: "(2S)-2-(hydroxymethyl)-4-oxo-3,4-dihydro-2H-pyran-5-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1CC(=O)C([O-])=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/p-1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50071
is_a: CHEBI:25696

[Term]
id: CHEBI:58812
name: sophoraflavanone B(1-)
def: "Conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group." []
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:]
synonym: "sophoraflavanone B anion" RELATED [ChEBI:]
synonym: "C20H19O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50207
is_a: CHEBI:25696

[Term]
id: CHEBI:58813
name: leachianone G(1-)
def: "Conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group." []
synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:]
synonym: "leachianone G anion" RELATED [ChEBI:]
synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50208
is_a: CHEBI:25696

[Term]
id: CHEBI:59697
name: dantrolene(1-)
def: "The organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene." []
synonym: "3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin anion" RELATED [ChEBI:]
synonym: "dantrolene anion" RELATED [ChEBI:]
synonym: "C14H9N4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOMQRBLCMDCEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:4317

[Term]
id: CHEBI:58871
name: 3,3'-biflaviolin 2,2'-diolate
def: "Dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions." []
synonym: "6,6',8,8'-tetrahydroxy-1,1',4,4'-tetraoxo-1,1',4,4'-tetrahydro-2,2'-binaphthalene-3,3'-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" RELATED [ChEBI:]
synonym: "C20H8O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51836
is_a: CHEBI:25696

[Term]
id: CHEBI:58872
name: 3,8'-biflaviolin 2,2'-diolate
def: "Dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions." []
synonym: "2,4,6',8'-tetrahydroxy-1',4',5,8-tetraoxo-1',4',5,8-tetrahydro-1,2'-binaphthalene-3',7-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" RELATED [ChEBI:]
synonym: "C20H8O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51837
is_a: CHEBI:25696

[Term]
id: CHEBI:59711
name: hydrogensquarate
def: "The conjugate base of squaric acid, in which one of the hydroxy groups has lost its proton." []
synonym: "hydrogensquarate anion" RELATED [ChEBI:]
synonym: "2-hydroxy-3,4-dioxocyclobut-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "squarate(1-)" RELATED [ChEBI:]
synonym: "C4HO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:52141
relationship: is_conjugate_acid_of CHEBI:59712

[Term]
id: CHEBI:58882
name: phosphinothricin(1-)
def: "Conjugate base of phosphinothricin arising from deprotonation of the phosphinate function." []
synonym: "2-azaniumyl-4-(methylphosphinato)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-4-(methylphosphinato)butanoate" RELATED [ChEBI:]
synonym: "C5H11NO4P" RELATED FORMULA [ChEBI:]
synonym: "CP([O-])(=O)CCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJOBQBIJHVGMQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52136
is_a: CHEBI:25696

[Term]
id: CHEBI:57480
name: 2,3-dihydrobiochanin A(1-)
def: "Conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group." []
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:]
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydrobiochanin A anion" RELATED [ChEBI:]
synonym: "C16H13O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15712
is_a: CHEBI:25696

[Term]
id: CHEBI:58925
name: kaempferide(1-)
def: "Conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group." []
synonym: "kaempferide anion" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11O6" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:6099
is_a: CHEBI:25696

[Term]
id: CHEBI:57545
name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)
synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15864
is_a: CHEBI:25696

[Term]
id: CHEBI:57592
name: cyclohexylsulfamate
def: "The conjugate base of cyclohexylsulfamic acid." []
synonym: "cyclohexylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15964
is_a: CHEBI:25696

[Term]
id: CHEBI:57612
name: phosphonatoguanidiniumylacetate(2-)
def: "Dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group." []
synonym: "{[iminiumyl(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:]
synonym: "2-{[iminiumyl(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:]
synonym: "phosphonatoguanidiniumylacetate dianion" RELATED [ChEBI:]
synonym: "{[iminio(phosphonatoamino)methyl]amino}acetate" RELATED [ChEBI:]
synonym: "N-[iminiumyl(phosphonatoamino)methyl]glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N3O5P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16034
is_a: CHEBI:25696

[Term]
id: CHEBI:59904
name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)
def: "Conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3." []
synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin-3-ide" RELATED [ChEBI:]
synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin anion" RELATED [ChEBI:]
synonym: "7,8-didemethyl-8-hydroxy-5-deazariboflavin" RELATED [UniProt:]
synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N3O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUTUUCYDXGWRNU-XQQFMLRXSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:43034
is_a: CHEBI:25696

[Term]
id: CHEBI:60013
name: vitexin 2''-O-alpha-L-rhamnoside(1-)
def: "The conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene." []
synonym: "vitexin 2''-O-alpha-L-rhamnoside anion" RELATED [ChEBI:]
synonym: "vitexin 2''-O-alpha-L-rhamnoside" RELATED [UniProt:]
synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:]
synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitexin 2''-O-alpha-L-rhamnoside-7-olate" RELATED [ChEBI:]
synonym: "C27H29O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:32298

[Term]
id: CHEBI:60038
name: flavonoid oxoanion
def: "Any anion arising from deprotonation of at least one OH group in a flavonoid compound." []
synonym: "flavonoid oxoanions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:60037
name: cis-dihydroquercetin-7-olate
def: "The conjugate base of cis-dihydroquercetin arising from selective deprotonation of the 7-OH group; major species at pH 7.3." []
synonym: "(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-dihydroquercetin anion" RELATED [ChEBI:]
synonym: "cis-dihydroquercetin(1-)" RELATED [ChEBI:]
synonym: "C15H11O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-GJZGRUSLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60038
relationship: is_conjugate_base_of CHEBI:32330

[Term]
id: CHEBI:60045
name: tricetin(1-)
def: "The conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." []
synonym: "tricetin" RELATED [UniProt:]
synonym: "5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tricetin anion" RELATED [ChEBI:]
synonym: "tricetin 7-olate" RELATED [ChEBI:]
synonym: "C15H9O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:507499
is_a: CHEBI:60038

[Term]
id: CHEBI:60014
name: 3'-O-methyltricetin(1-)
def: "The conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." []
synonym: "3'-O-methyltricetin" RELATED [UniProt:]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGPOBASOHYMNAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59976
is_a: CHEBI:60038

[Term]
id: CHEBI:60016
name: 3',5'-di-O-methyltricetin(1-)
def: "The conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." []
synonym: "3',5'-di-O-methyltricetin" RELATED [UniProt:]
synonym: "5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59979
is_a: CHEBI:60038

[Term]
id: CHEBI:60020
name: 3',4',5'-O-trimethyltricetin(1-)
def: "The conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3." []
synonym: "5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5'-O-trimethyltricetin" RELATED [UniProt:]
synonym: "C18H15O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:543745
is_a: CHEBI:60038

[Term]
id: CHEBI:60090
name: 7-hydroxyflavon-3-olate
def: "Conjugate base of a 7-hydroxyflavonol compound arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." []
synonym: "7-O-hydroxy-flavonol" RELATED [UniProt:]
synonym: "C15H5O4R4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c([O-])c2=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52267
is_a: CHEBI:60038

[Term]
id: CHEBI:57694
name: quercetin-3-olate
def: "Conjugate base of quercetin arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." []
synonym: "quercetin anion" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16243
is_a: CHEBI:60038

[Term]
id: CHEBI:57759
name: gossypetin-3-olate
def: "The conjugate base of gossypetin arising from selective deprotonation of the hydroxy group at the 3-position; major species at pH 7.3." []
synonym: "gossypetin anion" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16400
is_a: CHEBI:60038

[Term]
id: CHEBI:57799
name: 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-)
synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16514
is_a: CHEBI:60038

[Term]
id: CHEBI:57842
name: vitexin 2''-O-beta-D-glucoside(1-)
def: "Conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitexin 2''-O-beta-D-glucoside anion" RELATED [ChEBI:]
synonym: "C27H29O15" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-1/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16631
is_a: CHEBI:60038

[Term]
id: CHEBI:57914
name: kievitone-7-olate
def: "The oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3." []
synonym: "kievitone anion" RELATED [ChEBI:]
synonym: "kievitone(1-)" RELATED [ChEBI:]
synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "kievitone-7-olate anion" RELATED [ChEBI:]
synonym: "C20H19O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16832
is_a: CHEBI:60038

[Term]
id: CHEBI:57928
name: 3',4',5-trihydroxy-3-methoxyflavon-7-olate
def: "The conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "3',4',5-trihydroxy-3-methoxyflavon-7-olate(1-)" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5-trihydroxy-3-methoxyflavon-7-olate anion" RELATED [ChEBI:]
synonym: "C16H11O7" RELATED FORMULA [ChEBI:]
synonym: "COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16860
is_a: CHEBI:60038

[Term]
id: CHEBI:57963
name: vitexin-7-olate
def: "Conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "vitexin-7-olate(1-)" RELATED [ChEBI:]
synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitexin-7-olate anion" RELATED [ChEBI:]
synonym: "vitexin anion" RELATED [ChEBI:]
synonym: "C21H19O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16954
is_a: CHEBI:60038

[Term]
id: CHEBI:58192
name: quercitrin-7-olate
def: "Conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "quercitrin-7-olate anion" RELATED [ChEBI:]
synonym: "3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" RELATED [IUPAC:]
synonym: "3-[(alpha-L-rhamnopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quercitrin-7-olate(1-)" RELATED [ChEBI:]
synonym: "C21H19O11" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17558
is_a: CHEBI:60038

[Term]
id: CHEBI:58194
name: biochanin A(1-)
def: "Conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "biochanin A anion" RELATED [ChEBI:]
synonym: "C16H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17574
is_a: CHEBI:60038

[Term]
id: CHEBI:58292
name: (S)-naringenin(1-)
def: "A flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "(2S)-naringenin" RELATED [UniProt:]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-naringenin anion" RELATED [ChEBI:]
synonym: "C15H11O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/p-1/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17846
is_a: CHEBI:60038

[Term]
id: CHEBI:58329
name: (+)-taxifolin(1-)
def: "A flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-taxifolin anion" RELATED [ChEBI:]
synonym: "(+)-taxifolin-7-olate" RELATED [ChEBI:]
synonym: "C15H11O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17948
is_a: CHEBI:60038

[Term]
id: CHEBI:58333
name: isoorientin(1-)
def: "A flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoorientin 7-olate" RELATED [ChEBI:]
synonym: "isoorientin anion" RELATED [ChEBI:]
synonym: "C21H19O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17965
is_a: CHEBI:60038

[Term]
id: CHEBI:61249
name: hesperetin(1-)
def: "A flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group." []
synonym: "hesperetin anion" RELATED [ChEBI:]
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hesperetin" RELATED [UniProt:]
synonym: "C16H13O6" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28230
is_a: CHEBI:60038

[Term]
id: CHEBI:57676
name: questin-2-olate
def: "The conjugate base of questin arising from selective deprotonation of the 2-hydroxy group." []
synonym: "5-hydroxy-4-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16200
is_a: CHEBI:25696

[Term]
id: CHEBI:60334
name: peptide anion
def: "An anion formed by deprotonation of at least one peptide carboxy group." []
synonym: "peptide anions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:57688
name: S-formylglutathionate(1-)
def: "The conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group." []
synonym: "(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(formylsulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:16225

[Term]
id: CHEBI:57727
name: N-formylmethanofuran(5-)
def: "Pentacarboxylate anion of N-formylmethanofuran; major species at pH 7.3." []
synonym: "N-formylmethanofuran pentaanion" RELATED [ChEBI:]
synonym: "C35H39N4O16" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGBIJPWAWLXPOC-XUJYPJAKSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:16314

[Term]
id: CHEBI:57915
name: L-gamma-glutamyl-D-alaninate(1-)
def: "The conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate" RELATED [IUPAC:]
synonym: "L-gamma-glutamyl-D-alaninate anion" RELATED [ChEBI:]
synonym: "gamma-L-glutamyl-D-alanine" RELATED [UniProt:]
synonym: "(2S)-2-azaniumyl-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-UHNVWZDZSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16834
is_a: CHEBI:60334

[Term]
id: CHEBI:57925
name: glutathionate(1-)
def: "A peptide anion obtained by protonation of both carboxy groups and the glutamyl amino group of glutathione; major species at pH 7.3." []
synonym: "glutathionate anion" RELATED [ChEBI:]
synonym: "glutathionate" RELATED [ChEBI:]
synonym: "glutathionate ion" RELATED [ChEBI:]
synonym: "glutathione" RELATED [UniProt:]
synonym: "C10H16N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16856
is_a: CHEBI:60334

[Term]
id: CHEBI:58009
name: L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-)
def: "The conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3." []
synonym: "L-gamma-glutamyl-L-cysteinyl-beta-alaninate anion" RELATED [ChEBI:]
synonym: "C11H18N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKBNQXMLSMKLJV-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:17078

[Term]
id: CHEBI:58140
name: tetrahydropteroyltri-L-glutamate(4-)
def: "Tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3." []
synonym: "tetrahydropteroyltri-L-glutamate tetraanion" RELATED [ChEBI:]
synonym: "C29H33N9O12" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXWVHRYZTWZATH-XSLAGTTESA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:17420

[Term]
id: CHEBI:58151
name: methanofuranate(4-)
def: "Tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "methanofuranate tetraanion" RELATED [ChEBI:]
synonym: "C34H40N4O15" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKRUWFDORAQSRC-QYOOZWMWSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:17448

[Term]
id: CHEBI:58173
name: L-gamma-glutamyl-L-cysteinate(1-)
def: "Conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3." []
synonym: "L-gamma-glutamyl-L-cysteinate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gamma-glutamyl-L-cysteinate anion" RELATED [ChEBI:]
synonym: "C8H13N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:17515

[Term]
id: CHEBI:58207
name: 5-methyltetrahydropteroyltri-L-glutamate(4-)
def: "A peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3." []
synonym: "5-methyltetrahydropteroyltri-L-glutamate tetraanion" RELATED [ChEBI:]
synonym: "5-methyltetrahydropteroyltri-L-glutamate" RELATED [ChEBI:]
synonym: "C30H35N9O12" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:17614

[Term]
id: CHEBI:58297
name: glutathione disulfide(2-)
def: "A doubly-charged peptide anion arising fromn deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3." []
synonym: "glutathione disulfide dianion" RELATED [ChEBI:]
synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxylatomethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30N6O12S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17858
is_a: CHEBI:60334

[Term]
id: CHEBI:61386
name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)
def: "Tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine" RELATED [ChEBI:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala" RELATED [IUBMB:]
synonym: "C41H61N9O28P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMWOXEZVYQDRDF-MCZXNMLPSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:18199

[Term]
id: CHEBI:61396
name: L-alanyl-L-glutamate(1-)
def: "A peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "L-alanyl-L-glutamate" RELATED [UniProt:]
synonym: "L-alanine-L-glutamate" RELATED [SUBMITTER:]
synonym: "L-alanyl-L-glutamate anion" RELATED [ChEBI:]
synonym: "(2S)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate" RELATED [IUPAC:]
synonym: "L-Ala-L-Glu(1-)" RELATED [ChEBI:]
synonym: "(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAGTDAHUIRQA-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334

[Term]
id: CHEBI:61395
name: L-alanyl-D-glutamate(1-)
def: "A peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3." []
synonym: "L-Ala-gamma-D-Glu" RELATED [SUBMITTER:]
synonym: "(2R)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ala-D-Glu(1-)" RELATED [ChEBI:]
synonym: "(2R)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate" RELATED [IUPAC:]
synonym: "L-alanyl-D-glutamate" RELATED [UniProt:]
synonym: "L-alanyl-L-glutamate anion" RELATED [ChEBI:]
synonym: "C8H13N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAGTDAHUIRQA-CRCLSJGQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334

[Term]
id: CHEBI:61401
name: L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-)
def: "A peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3." []
synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate anion" RELATED [ChEBI:]
synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate" RELATED [UniProt:]
synonym: "L-alanyl-gamma-D-glutamyl-diaminopimelate" RELATED [SUBMITTER:]
synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate" RELATED [ChEBI:]
synonym: "L-Ala-gamma-D-Glu-meso-Dap(1-)" RELATED [ChEBI:]
synonym: "(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}heptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alanyl-D-glutamyl-diaminopimelate anion" RELATED [ChEBI:]
synonym: "C15H25N4O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMNCPUGORYYCEM-AXTSPUMRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:61564

[Term]
id: CHEBI:61983
name: L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-)
def: "A peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3." []
synonym: "L-alanyl-gamma-D-glutamyl-meso-diaminopimelate-D-alanine" RELATED [UniProt:]
synonym: "L-Ala-gamma-D-Glu-meso-Dap-D-Ala anion" RELATED [ChEBI:]
synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala(1-)" RELATED [ChEBI:]
synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala anion" RELATED [ChEBI:]
synonym: "(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}-7-{[(1R)-1-carboxylatoethyl]amino}-7-oxoheptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30N5O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFGFFQOPKZHQLZ-RNWYCLNJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60334
relationship: is_conjugate_base_of CHEBI:62015

[Term]
id: CHEBI:57718
name: barbiturate(2-)
def: "Dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions." []
synonym: "2,4,6-trioxo-1,3-diazinane-1,5-diide" RELATED [ChEBI:]
synonym: "2,4,6-trioxotetrahydro-2H-pyrimidine-1,5-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "barbiturate dianion" RELATED [ChEBI:]
synonym: "C4H2N2O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1[cH-]c(=O)[n-]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVLZYMDNTPNTLV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16294
is_a: CHEBI:25696

[Term]
id: CHEBI:60345
name: organic phosphoramidate anion
is_a: CHEBI:25696

[Term]
id: CHEBI:57890
name: adenosine 5'-phosphoramidate(1-)
def: "Conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3." []
synonym: "adenosine 5'-phosphoramidate anion" RELATED [ChEBI:]
synonym: "5'-O-(aminophosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 5'-phosphoramidate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N6O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDEMREUBLBGZBO-KQYNXXCUSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16771
is_a: CHEBI:60345

[Term]
id: CHEBI:57838
name: N-phosphonatotaurocyamine(2-)
def: "Dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3." []
synonym: "N-phosphonatotaurocyamine dianion" RELATED [ChEBI:]
synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N3O6PS" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOYGYOHHMWVUFM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16621
is_a: CHEBI:60345

[Term]
id: CHEBI:58092
name: N-phosphocreatinate(2-)
def: "Dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3." []
synonym: "N-phosphocreatine dianion" RELATED [ChEBI:]
synonym: "N-phosphocreatinate" RELATED [ChEBI:]
synonym: "{[iminio(phosphonatoamino)methyl](methyl)amino}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N3O5P" RELATED FORMULA [ChEBI:]
synonym: "CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17287
is_a: CHEBI:60345

[Term]
id: CHEBI:58119
name: N(4)-phosphonatoagmatine(1-)
def: "Conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3." []
synonym: "(4-{[amino(iminio)methyl]amino}butyl)phosphoramidoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-phosphonatoagmatine" RELATED [ChEBI:]
synonym: "N(4)-phosphonatoagmatine anion" RELATED [ChEBI:]
synonym: "C5H14N4O3P" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCCNP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYYDRBKHPQBWOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17358
is_a: CHEBI:60345

[Term]
id: CHEBI:57775
name: stipitaton-4-olate
def: "Conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3." []
synonym: "7-hydroxy-1,3,6-trioxo-3,6-dihydro-1H-cyclohepta[c]furan-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxy-1,3,6-trioxo-1H,3H,6H-cyclohepta[c]furan-4-olate" RELATED [ChEBI:]
synonym: "C9H3O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IECSWTFJOUGQFO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16445
is_a: CHEBI:25696

[Term]
id: CHEBI:57778
name: triacetate lactone oxoanion
def: "Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3." []
synonym: "triacetate lactone(1-)" RELATED [ChEBI:]
synonym: "6-methyl-2-oxo-2H-pyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc([O-])cc(=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16458
is_a: CHEBI:25696

[Term]
id: CHEBI:57819
name: quinolin-4(1H)-one-3-olate
def: "Conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3." []
synonym: "4-oxo-1,4-dihydroquinolin-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinolin-4(1H)-one-3-olate anion" RELATED [ChEBI:]
synonym: "quinolin-4(1H)-one-3-olate(1-)" RELATED [ChEBI:]
synonym: "C9H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16569
is_a: CHEBI:25696

[Term]
id: CHEBI:57864
name: (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate
def: "Conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3." []
synonym: "(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1CC=C([O-])C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/p-1/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16694
is_a: CHEBI:25696

[Term]
id: CHEBI:58201
name: 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-)
def: "The anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups).  It is the major species at physiological pH." []
synonym: "1-deoxy-1-(6,7-dimethyl-2,4-dioxo-2H-pteridin-3-id-8(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-dimethyl-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridin-3-ide" RELATED [ChEBI:]
synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" RELATED [UniProt:]
synonym: "C13H17N4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDXRJZUAJBNFL-XKSSXDPKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17601
is_a: CHEBI:25696

[Term]
id: CHEBI:57900
name: oxidized Photinus luciferin(1-)
def: "The conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3." []
synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized Photinus luciferin anion" RELATED [ChEBI:]
synonym: "oxidised Photinus luciferin anion" RELATED [ChEBI:]
synonym: "oxidised Photinus luciferin(1-)" RELATED [ChEBI:]
synonym: "C10H5N2O2S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H5N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-4,13H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STZAIUOSQGEONE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:16792

[Term]
id: CHEBI:58013
name: aspulvinone H(1-)
def: "Conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3." []
synonym: "aspulvinone H anion" RELATED [ChEBI:]
synonym: "2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H27O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:17099

[Term]
id: CHEBI:58026
name: 8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate
def: "The conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3." []
synonym: "8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate anion" RELATED [ChEBI:]
synonym: "8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2C(=O)C=C([O-])C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17136
is_a: CHEBI:25696

[Term]
id: CHEBI:58067
name: (3Z,5S)-3-(1-oxidoethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione(1-)
def: "Conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3." []
synonym: "(1Z)-1-[(5S)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxopyrrolidin-3-ylidene]ethanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLDTVPRYVAHRIQ-BQGMYUGNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17233
is_a: CHEBI:25696

[Term]
id: CHEBI:58070
name: dehydroascorbide(1-)
def: "Conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the  C-2 position; major species at pH 7.3." []
synonym: "2-(1,2-dihydroxyethyl)-3,4,5-trioxooxolan-2-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dehydroascorbic acid anion" RELATED [ChEBI:]
synonym: "2-(1,2-dihydroxyethyl)-3,4,5-trioxotetrahydrofuran-2-ide" RELATED [ChEBI:]
synonym: "dehydroascorbide anion" RELATED [ChEBI:]
synonym: "C6H5O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)[C-]1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OESHPIGALOBJLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17242
is_a: CHEBI:25696

[Term]
id: CHEBI:58091
name: deacetylisoipecoside(1+)
def: "The ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside." []
synonym: "deacetylisoipecoside cation" RELATED [ChEBI:]
synonym: "(2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34NO11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTAVTRZTGFLKSC-ONGZBVEHSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17286
is_a: CHEBI:35274
is_a: CHEBI:25696

[Term]
id: CHEBI:58124
name: isovitexin 2''-O-beta-D-glucoside(1-)
def: "The conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3." []
synonym: "(1S)-1,5-anhydro-2-O-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H29O15" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17379
is_a: CHEBI:25696

[Term]
id: CHEBI:58176
name: phenylthioacetohydroximate
def: "Conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3." []
synonym: "phenylthioacetohydroximate(1-)" RELATED [ChEBI:]
synonym: "phenylthioacetohydroximate cation" RELATED [ChEBI:]
synonym: "2-phenylethanehydroximothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8NOS" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C(/[S-])Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHTJGIKQNHDTSX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:17520

[Term]
id: CHEBI:58240
name: aspulvinone E(1-)
def: "An organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3." []
synonym: "aspulvinone E anion" RELATED [ChEBI:]
synonym: "2-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H11O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:17704

[Term]
id: CHEBI:58256
name: alpha-cyclopiazonate
def: "An organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3." []
synonym: "(1Z)-1-[(6aR,11aS,11bR)-7,7-dimethyl-9,11-dioxo-2,6a,7,11,11a,11b-hexahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-10(9H)-ylidene]ethanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cyclopiazonate(1-)" RELATED [ChEBI:]
synonym: "alpha-cyclopiazonate anion" RELATED [ChEBI:]
synonym: "C20H19N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17734
is_a: CHEBI:25696

[Term]
id: CHEBI:58277
name: dehydro-D-arabinono-1,4-lactone(1-)
def: "An organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3." []
synonym: "dehydro-D-arabinono-1,4-lactone anion" RELATED [ChEBI:]
synonym: "(2R)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(=O)C(O)=C1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17803
is_a: CHEBI:25696

[Term]
id: CHEBI:60501
name: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine(1-)
def: "The anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH." []
synonym: "6-methyl-7-oxo-8-(1-D-ribityl)lumazine" RELATED [UniProt:]
synonym: "C12H15N4O7" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,22,23)/p-1/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOYBRVGGKOJNFE-BBVRLYRLSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:60900

[Term]
id: CHEBI:58393
name: aureusidin-6-olate
def: "An organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3." []
synonym: "aureusidin(1-)" RELATED [ChEBI:]
synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H9O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)\\C=C1/Oc2cc([O-])cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18149
is_a: CHEBI:25696

[Term]
id: CHEBI:61098
name: sorgoleone(1-)
def: "An organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3." []
synonym: "sorgoleone" RELATED [UniProt:]
synonym: "sorgoleone anion" RELATED [ChEBI:]
synonym: "4-methoxy-3,6-dioxo-2-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC(=O)C([O-])=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGWRUVXUQWGLOX-AFJQJTPPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:61117

[Term]
id: CHEBI:60531
name: flavin(1-)
def: "Flavin protonated to pH 7.3" []
synonym: "flavin" RELATED [UniProt:]
synonym: "C12H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30527
is_a: CHEBI:25696

[Term]
id: CHEBI:61228
name: 2-benzyl-4-oxidomethylene-5-oxazolone(1-)
def: "An organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group." []
synonym: "(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate" RELATED [ChEBI:]
synonym: "2-benzyl-4-oxidomethylene-5-oxazolone" RELATED [ChEBI:]
synonym: "2-benzyl-4-oxidomethylene-5-oxazolone anion" RELATED [ChEBI:]
synonym: "C11H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APRNUCCTXLELPY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:61229

[Term]
id: CHEBI:61693
name: carboxyalkyl phosphate oxoanion
def: "An organic anion resulting from deprotonation of any carboxyalkyl phosphate." []
synonym: "carboxyalkyl phosphate oxoanions" RELATED [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:50160
name: steroid acid anion
def: "Any anion formed by loss of a proton from the carboxy group of a steroid acid." []
synonym: "steroid acid anions" RELATED [ChEBI:]
is_a: CHEBI:35341
is_a: CHEBI:25696

[Term]
id: CHEBI:50159
name: canrenoate
def: "A steroid acid anion that has formula C22H29O4." []
synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate" RELATED [IUPAC:]
synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKZPPIHUVSDNM-WNHSNXHDSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50160
relationship: is_conjugate_base_of CHEBI:50156

[Term]
id: CHEBI:58874
name: taurohyocholate
def: "Conjugate base of taurohyocholic acid." []
synonym: "taurohyocholate anion" RELATED [ChEBI:]
synonym: "2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSOLDPYUICCHJX-QZEPYOAJSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52022
is_a: CHEBI:50160

[Term]
id: CHEBI:60008
name: glycolithocholate
def: "The conjugate base of glycolithocholic acid; major species at pH 7.3." []
synonym: "N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H42NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37998
is_a: CHEBI:50160

[Term]
id: CHEBI:9407
name: taurochenodeoxycholate
alt_id: CHEBI:57802
def: "The conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3." []
synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "taurochenodeoxycholate anion" RELATED [ChEBI:]
synonym: "Taurochenodeoxycholate" EXACT [KEGG COMPOUND:]
synonym: "taurochenodeoxycholate(1-)" RELATED [ChEBI:]
synonym: "taurochenodeoxycholate" EXACT [UniProt:]
synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:16525
is_a: CHEBI:50160

[Term]
id: CHEBI:58177
name: testolate
def: "The conjugate base of testolic acid; major species at pH 7.3." []
synonym: "testolate(1-)" RELATED [ChEBI:]
synonym: "testolate anion" RELATED [ChEBI:]
synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H27O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMUJXIPRPXRPTP-DZBHQSCQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17525
is_a: CHEBI:50160

[Term]
id: CHEBI:58387
name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
def: "A steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-7-ene-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H47O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQFZKTIHSICSPG-DSHYQQBWSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18134
is_a: CHEBI:50160

[Term]
id: CHEBI:62461
name: helvolate
def: "The steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3." []
synonym: "(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate" RELATED [ChEBI:]
synonym: "(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate" RELATED [ChEBI:]
synonym: "fumigacin(1-)" RELATED [ChEBI:]
synonym: "C33H43O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFZYGLOIJNNRM-OAJDADRGSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50160
relationship: is_conjugate_base_of CHEBI:62460

[Term]
id: CHEBI:36916
name: cation
alt_id: CHEBI:23058
alt_id: CHEBI:3473
def: "A monoatomic or polyatomic species having one or more elementary charges of the proton." []
synonym: "Kationen" RELATED [ChEBI:]
synonym: "cation" EXACT [ChEBI:]
synonym: "cationes" RELATED [ChEBI:]
synonym: "Kation" RELATED [ChEBI:]
synonym: "cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cations" RELATED [ChEBI:]
synonym: "Cation" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24870

[Term]
id: CHEBI:61263
name: butoconazole(1+)
def: "The cation resulting from the protonation of the imidazole group of butaconazole." []
synonym: "butoconazole cation" RELATED [ChEBI:]
synonym: "C19H18Cl3N2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36916
relationship: is_conjugate_acid_of CHEBI:3240

[Term]
id: CHEBI:3241
name: butoconazole nitrate
def: "An organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid." []
synonym: "Butoconazole nitrate" EXACT [KEGG COMPOUND:]
synonym: "(+-)-1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate" RELATED [ChemIDplus:]
synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrato de butoconazol" RELATED [ChEBI:]
synonym: "(+-)-1-(4-(p-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate" RELATED [ChemIDplus:]
synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:]
synonym: "O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51085
is_a: CHEBI:35683
is_a: CHEBI:24780

[Term]
id: CHEBI:59289
name: (R)-butoconazole nitrate
def: "The nitric acid salt of (R)-butoconazole." []
synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:]
synonym: "O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-PKLMIRHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3241

[Term]
id: CHEBI:59290
name: (S)-butoconazole nitrate
def: "The nitric acid salt of (S)-butoconazole." []
synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:]
synonym: "O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-NTISSMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3241

[Term]
id: CHEBI:33702
name: polyatomic cation
def: "A cation consisting of more than one atom." []
synonym: "polyatomic cations" RELATED [ChEBI:]
is_a: CHEBI:36916
is_a: CHEBI:36358

[Term]
id: CHEBI:33703
name: amino-acid cation
synonym: "amino-acid cation" EXACT [ChEBI:]
synonym: "amino acid cation" RELATED [ChEBI:]
synonym: "amino-acid cations" RELATED [ChEBI:]
is_a: CHEBI:33702

[Term]
id: CHEBI:33719
name: alpha-amino-acid cation
synonym: "alpha-amino-acid cations" RELATED [ChEBI:]
synonym: "alpha-amino-acid cation" EXACT [ChEBI:]
synonym: "alpha-amino acid cations" RELATED [ChEBI:]
is_a: CHEBI:33703

[Term]
id: CHEBI:32440
name: alaninium
def: "An alpha-amino-acid cation that has formula C3H8NO2." []
synonym: "alanine cation" RELATED [JCBN:]
synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "alaninium" EXACT [JCBN:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:16449

[Term]
id: CHEBI:32432
name: L-alaninium
def: "An alaninium that has formula C3H8NO2." []
synonym: "L-alanine cation" RELATED [JCBN:]
synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxyethanaminium" RELATED [IUPAC:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32440
relationship: is_conjugate_acid_of CHEBI:16977

[Term]
id: CHEBI:32436
name: D-alaninium
def: "An alaninium that has formula C3H8NO2." []
synonym: "D-alaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxyethanaminium" RELATED [IUPAC:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32440
relationship: is_conjugate_acid_of CHEBI:15570

[Term]
id: CHEBI:32458
name: cysteinium
def: "An alpha-amino-acid cation that has formula C3H8NO2S." []
synonym: "1-carboxy-2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2cys(+)" RELATED [IUPAC:]
synonym: "cysteinium" EXACT [JCBN:]
synonym: "cysteine cation" RELATED [JCBN:]
synonym: "1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:15356
relationship: is_conjugate_acid_of CHEBI:35237

[Term]
id: CHEBI:32451
name: D-cysteinium
def: "A cysteinium that has formula C3H8NO2S." []
synonym: "D-cysteine cation" RELATED [JCBN:]
synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:]
synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32458
relationship: is_conjugate_acid_of CHEBI:16375
relationship: is_conjugate_acid_of CHEBI:35236

[Term]
id: CHEBI:32445
name: L-cysteinium
def: "A cysteinium that has formula C3H8NO2S." []
synonym: "L-cysteinium(1+)" RELATED [ChEBI:]
synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:]
synonym: "L-cysteine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32458
relationship: is_conjugate_acid_of CHEBI:17561
relationship: is_conjugate_acid_of CHEBI:35235

[Term]
id: CHEBI:32505
name: phenylalaninium
def: "An alpha-amino-acid cation that has formula C9H12NO2." []
synonym: "phenylalaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanine cation" RELATED [JCBN:]
synonym: "1-carboxy-2-phenylethanaminium" RELATED [IUPAC:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:28044

[Term]
id: CHEBI:32487
name: L-phenylalaninium
def: "A phenylalaninium that has formula C9H12NO2." []
synonym: "L-phenylalaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:]
synonym: "L-phenylalanine cation" RELATED [JCBN:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32505
relationship: is_conjugate_acid_of CHEBI:17295

[Term]
id: CHEBI:32495
name: D-phenylalaninium
def: "A phenylalaninium that has formula C9H12NO2." []
synonym: "D-phenylalanine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:]
synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32505
relationship: is_conjugate_acid_of CHEBI:16998

[Term]
id: CHEBI:32507
name: glycinium
def: "An alpha-amino-acid cation that has formula C2H6NO2." []
synonym: "NH3(+)-CH2-COOH" RELATED [IUPAC:]
synonym: "carboxymethanaminium" RELATED [IUPAC:]
synonym: "H2gly(+)" RELATED [IUPAC:]
synonym: "glycine cation" RELATED [JCBN:]
synonym: "glycinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:15428

[Term]
id: CHEBI:32531
name: histidinium(1+)
def: "An alpha-amino-acid cation that has formula C6H10N3O2." []
synonym: "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:]
synonym: "histidine monocation" RELATED [JCBN:]
synonym: "histidinium(1+)" EXACT [JCBN:]
synonym: "histidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:27570
relationship: is_conjugate_base_of CHEBI:32532

[Term]
id: CHEBI:32526
name: D-histidinium(1+)
def: "A histidinium(1+) that has formula C6H10N3O2." []
synonym: "(2R)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:]
synonym: "D-histidine monocation" RELATED [JCBN:]
synonym: "D-histidinium(1+)" EXACT [JCBN:]
synonym: "D-histidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32531
relationship: is_conjugate_acid_of CHEBI:27947
relationship: is_conjugate_base_of CHEBI:32527

[Term]
id: CHEBI:29981
name: D-histidinium residue
synonym: "D-HisH(+)" RELATED [JCBN:]
synonym: "-D-HisH(+)-" RELATED [JCBN:]
synonym: "D-histidinium residue" EXACT [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32536
relationship: is_conjugate_acid_of CHEBI:29980

[Term]
id: CHEBI:32513
name: L-histidinium(1+)
def: "A histidinium(1+) that has formula C6H10N3O2." []
synonym: "L-histidinium(1+)" EXACT [JCBN:]
synonym: "(2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:]
synonym: "L-histidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidine monocation" RELATED [JCBN:]
synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32531
relationship: is_conjugate_base_of CHEBI:32512
relationship: is_conjugate_acid_of CHEBI:15971

[Term]
id: CHEBI:29982
name: L-histidinium residue
synonym: "L-histidinium residue" EXACT [JCBN:]
synonym: "HisH(+)" RELATED [JCBN:]
synonym: "-HisH(+)-" RELATED [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32536
relationship: is_conjugate_acid_of CHEBI:29979

[Term]
id: CHEBI:32536
name: histidinium residue
synonym: "histidinium residue" EXACT [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
relationship: is_conjugate_acid_of CHEBI:32535

[Term]
id: CHEBI:32532
name: histidinium(2+)
def: "An alpha-amino-acid cation that has formula C6H11N3O2." []
synonym: "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium" RELATED [IUPAC:]
synonym: "histidinium(2+)" EXACT [JCBN:]
synonym: "histidine dication" RELATED [JCBN:]
synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:32531

[Term]
id: CHEBI:32527
name: D-histidinium(2+)
def: "A histidinium(2+) that has formula C6H11N3O2." []
synonym: "D-histidinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-histidinium(2+)" EXACT [JCBN:]
synonym: "4-[(2R)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:]
synonym: "D-histidine dication" RELATED [ChEBI:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32532
relationship: is_conjugate_acid_of CHEBI:32526

[Term]
id: CHEBI:32512
name: L-histidinium(2+)
def: "A histidinium(2+) that has formula C6H11N3O2." []
synonym: "L-histidinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidine dication" RELATED [JCBN:]
synonym: "4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:]
synonym: "L-histidinium(2+)" EXACT [JCBN:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32532
relationship: is_conjugate_acid_of CHEBI:32513

[Term]
id: CHEBI:32613
name: isoleucinium
def: "An alpha-amino-acid cation that has formula C6H14NO2." []
synonym: "isoleucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "isoleucine cation" RELATED [JCBN:]
synonym: "H2ile(+)" RELATED [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:24898

[Term]
id: CHEBI:32605
name: L-isoleucinium
def: "An isoleucinium that has formula C6H14NO2." []
synonym: "L-isoleucine cation" RELATED [JCBN:]
synonym: "(1S,2S)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "L-isoleucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32613
relationship: is_conjugate_acid_of CHEBI:17191

[Term]
id: CHEBI:32609
name: D-isoleucinium
def: "An isoleucinium that has formula C6H14NO2." []
synonym: "(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "D-isoleucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-isoleucine cation" RELATED [JCBN:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32613
relationship: is_conjugate_acid_of CHEBI:27730

[Term]
id: CHEBI:32564
name: lysinium(1+)
def: "An alpha-amino-acid cation that has formula C6H15N2O2." []
synonym: "lysine monocation" RELATED [JCBN:]
synonym: "lysinium(1+)" EXACT [JCBN:]
synonym: "2,6-diammoniohexanoate" RELATED [IUPAC:]
synonym: "lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:25094
relationship: is_conjugate_base_of CHEBI:32565

[Term]
id: CHEBI:32557
name: D-lysinium(1+)
def: "A lysinium(1+) that has formula C6H15N2O2." []
synonym: "D-lysinium(1+)" EXACT [JCBN:]
synonym: "(2R)-2,6-diammoniohexanoate" RELATED [IUPAC:]
synonym: "D-lysine monocation" RELATED [JCBN:]
synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32564
relationship: is_conjugate_acid_of CHEBI:16855
relationship: is_conjugate_base_of CHEBI:32558

[Term]
id: CHEBI:29970
name: D-lysinium residue
synonym: "D-lysinium residue" EXACT [JCBN:]
synonym: "D-LysH(+)" RELATED [ChEBI:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32579
relationship: is_conjugate_acid_of CHEBI:29968

[Term]
id: CHEBI:32551
name: L-lysinium(1+)
def: "A lysinium(1+) that has formula C6H15N2O2." []
synonym: "(2S)-2,6-diammoniohexanoate" RELATED [IUPAC:]
synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysinium(1+)" EXACT [JCBN:]
synonym: "L-lysine monocation" RELATED [JCBN:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32564
relationship: is_conjugate_acid_of CHEBI:18019
relationship: is_conjugate_base_of CHEBI:32552
is_a: CHEBI:62031

[Term]
id: CHEBI:29969
name: L-lysinium residue
synonym: "L-lysinium residue" EXACT [JCBN:]
synonym: "LysH(+)" RELATED [ChEBI:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32579
relationship: is_conjugate_acid_of CHEBI:29967

[Term]
id: CHEBI:58867
name: procollagen 5-hydroxy-L-lysinium(1+)
def: "Procollagen 5-hydroxy-L-lysine protonated at the 6-amino group." []
synonym: "C7H14N3O3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51807
is_a: CHEBI:58942

[Term]
id: CHEBI:32579
name: lysinium residue
synonym: "lysinium residue" EXACT [JCBN:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32568
is_a: CHEBI:35415

[Term]
id: CHEBI:32565
name: lysinium(2+)
def: "An alpha-amino-acid cation that has formula C6H16N2O2." []
synonym: "lysinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carboxypentane-1,5-diaminium" RELATED [IUPAC:]
synonym: "lysinium(2+)" EXACT [JCBN:]
synonym: "lysine dication" RELATED [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:32564

[Term]
id: CHEBI:32558
name: D-lysinium(2+)
def: "A lysinium(2+) that has formula C6H16N2O2." []
synonym: "(1R)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:]
synonym: "D-lysinium(2+)" EXACT [JCBN:]
synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lysine dication" RELATED [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32565
relationship: is_conjugate_acid_of CHEBI:32557

[Term]
id: CHEBI:32552
name: L-lysinium(2+)
def: "A lysinium(2+) that has formula C6H16N2O2." []
synonym: "L-lysinium(2+)" EXACT [JCBN:]
synonym: "(1S)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:]
synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysine dication" RELATED [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32565
relationship: is_conjugate_acid_of CHEBI:32551

[Term]
id: CHEBI:32628
name: leucinium
def: "An alpha-amino-acid cation that has formula C6H14NO2." []
synonym: "leucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "H2leu(+)" RELATED [IUPAC:]
synonym: "leucine cation" RELATED [JCBN:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:25017

[Term]
id: CHEBI:32624
name: D-leucinium
def: "A leucinium that has formula C6H14NO2." []
synonym: "D-leucine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "D-leucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32628
relationship: is_conjugate_acid_of CHEBI:28225

[Term]
id: CHEBI:32620
name: L-leucinium
def: "A leucinium that has formula C6H14NO2." []
synonym: "(1S)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:]
synonym: "L-leucine cation" RELATED [JCBN:]
synonym: "L-leucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32628
relationship: is_conjugate_acid_of CHEBI:15603

[Term]
id: CHEBI:32646
name: methioninium
def: "An alpha-amino-acid cation that has formula C5H12NO2S." []
synonym: "H2met(+)" RELATED [IUPAC:]
synonym: "methionine cation" RELATED [JCBN:]
synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:]
synonym: "methioninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:16811

[Term]
id: CHEBI:32638
name: D-methioninium
def: "A methioninium that has formula C5H12NO2S." []
synonym: "D-methioninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-methionine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32646
relationship: is_conjugate_acid_of CHEBI:16867

[Term]
id: CHEBI:32632
name: L-methioninium
def: "A methioninium that has formula C5H12NO2S." []
synonym: "L-methionine cation" RELATED [JCBN:]
synonym: "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:]
synonym: "L-methioninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32646
relationship: is_conjugate_acid_of CHEBI:16643

[Term]
id: CHEBI:32661
name: asparaginium
def: "An alpha-amino-acid cation that has formula C4H9N2O3." []
synonym: "asparaginium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2asp(+)" RELATED [IUPAC:]
synonym: "asparagine cation" RELATED [JCBN:]
synonym: "3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:22653

[Term]
id: CHEBI:32657
name: D-asparaginium
def: "An asparaginium that has formula C4H9N2O3." []
synonym: "D-asparagine cation" RELATED [JCBN:]
synonym: "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:]
synonym: "D-asparaginium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32661
relationship: is_conjugate_acid_of CHEBI:28159

[Term]
id: CHEBI:32651
name: L-asparaginium
def: "An asparaginium that has formula C4H9N2O3." []
synonym: "L-asparaginium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-asparagine cation" RELATED [JCBN:]
synonym: "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32661
relationship: is_conjugate_acid_of CHEBI:17196

[Term]
id: CHEBI:32872
name: prolinium
def: "An alpha-amino-acid cation that has formula C5H10NO2." []
synonym: "proline cation" RELATED [JCBN:]
synonym: "H2pro(+)" RELATED [IUPAC:]
synonym: "prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxypyrrolidinium" RELATED [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:26271
is_a: CHEBI:26273

[Term]
id: CHEBI:32868
name: D-prolinium
def: "A prolinium that has formula C5H10NO2." []
synonym: "(2R)-2-carboxypyrrolidinium" RELATED [IUPAC:]
synonym: "D-proline cation" RELATED [JCBN:]
synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32872
relationship: is_conjugate_acid_of CHEBI:16313

[Term]
id: CHEBI:32864
name: L-prolinium
def: "A prolinium that has formula C5H10NO2." []
synonym: "(2S)-2-carboxypyrrolidinium" RELATED [IUPAC:]
synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline cation" RELATED [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32872
relationship: is_conjugate_acid_of CHEBI:17203

[Term]
id: CHEBI:44813
name: N,N-dimethyl-L-prolinium
alt_id: CHEBI:44810
alt_id: CHEBI:21451
def: "A N-methyl-L-amino acid that has formula C7H14NO2." []
synonym: "1,1-DIMETHYL-PROLINIUM" RELATED [PDBeChem:]
synonym: "(2S)-2-carboxy-1,1-dimethylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1(C)CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46701
is_a: CHEBI:21752
relationship: is_conjugate_acid_of CHEBI:35280

[Term]
id: CHEBI:35280
name: L-proline betaine
alt_id: CHEBI:26748
alt_id: CHEBI:26272
alt_id: CHEBI:9247
def: "A N-methyl-L-amino acid that has formula C7H13NO2." []
synonym: "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline betaine" EXACT [UniProt:]
synonym: "(S)-2-carboxylato-1,1-dimethylpyrrolidinium" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-L-proline" RELATED [ChEBI:]
synonym: "proline betaine" RELATED [ChEBI:]
synonym: "Stachydrine" RELATED [KEGG COMPOUND:]
synonym: "C7H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+]1(C)CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21752
relationship: is_conjugate_base_of CHEBI:44813
is_a: CHEBI:22860

[Term]
id: CHEBI:32679
name: glutaminium
def: "An alpha-amino-acid cation that has formula C5H11N2O3." []
synonym: "H2gln(+)" RELATED [IUPAC:]
synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutamine cation" RELATED [JCBN:]
synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:28300

[Term]
id: CHEBI:32673
name: D-glutaminium
def: "A glutaminium that has formula C5H11N2O3." []
synonym: "D-glutaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutamine cation" RELATED [JCBN:]
synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32679
relationship: is_conjugate_acid_of CHEBI:17061

[Term]
id: CHEBI:32666
name: L-glutaminium
def: "A glutaminium that has formula C5H11N2O3." []
synonym: "L-glutaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamine cation" RELATED [JCBN:]
synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32679
relationship: is_conjugate_acid_of CHEBI:18050

[Term]
id: CHEBI:32696
name: argininium(1+)
def: "An alpha-amino-acid cation that has formula C6H15N4O2." []
synonym: "argininium(1+)" EXACT [JCBN:]
synonym: "argininium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:]
synonym: "arginine monocation" RELATED [JCBN:]
synonym: "H2arg(+)" RELATED [IUPAC:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_base_of CHEBI:32697
relationship: is_conjugate_acid_of CHEBI:29016

[Term]
id: CHEBI:32689
name: D-argininium(1+)
def: "An argininium(1+) that has formula C6H15N4O2." []
synonym: "D-arginine monocation" RELATED [JCBN:]
synonym: "D-argininium(1+)" EXACT [JCBN:]
synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:]
synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32696
relationship: is_conjugate_acid_of CHEBI:15816
relationship: is_conjugate_base_of CHEBI:32690

[Term]
id: CHEBI:29966
name: D-argininium residue
synonym: "D-ArgH(+)" RELATED [ChEBI:]
synonym: "D-argininium residue" EXACT [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32699
relationship: is_conjugate_acid_of CHEBI:29953

[Term]
id: CHEBI:32682
name: L-argininium(1+)
def: "An argininium(1+) that has formula C6H15N4O2." []
synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:]
synonym: "L-argininium(1+)" EXACT [JCBN:]
synonym: "L-arginine monocation" RELATED [JCBN:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32696
relationship: is_conjugate_acid_of CHEBI:16467
relationship: is_conjugate_base_of CHEBI:32683
is_a: CHEBI:62031

[Term]
id: CHEBI:29965
name: L-argininium residue
synonym: "L-argininium residue" EXACT [JCBN:]
synonym: "ArgH(+)" RELATED [ChEBI:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32699
relationship: is_conjugate_acid_of CHEBI:29952

[Term]
id: CHEBI:40785
name: (4R)-4-hydroxy-L-argininium residue
synonym: "C-GAMMA-HYDROXY ARGININE" RELATED [PDBeChem:]
synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415

[Term]
id: CHEBI:32699
name: argininium residue
synonym: "argininium residue" EXACT [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
relationship: is_conjugate_acid_of CHEBI:32700

[Term]
id: CHEBI:32697
name: argininium(2+)
def: "An alpha-amino-acid cation that has formula C6H16N4O2." []
synonym: "arginine dication" RELATED [JCBN:]
synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" RELATED [ChEBI:]
synonym: "argininediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3arg(2+)" RELATED [IUPAC:]
synonym: "argininium(2+)" EXACT [JCBN:]
synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:32696

[Term]
id: CHEBI:32690
name: D-argininium(2+)
def: "An argininium(2+) that has formula C6H16N4O2." []
synonym: "D-argininium(2+)" EXACT [JCBN:]
synonym: "D-argininediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arginine dication" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:]
synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32697
relationship: is_conjugate_acid_of CHEBI:32689

[Term]
id: CHEBI:32683
name: L-argininium(2+)
def: "An argininium(2+) that has formula C6H16N4O2." []
synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:]
synonym: "L-arginine dication" RELATED [JCBN:]
synonym: "L-argininediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-argininium(2+)" EXACT [JCBN:]
synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32697
relationship: is_conjugate_acid_of CHEBI:32682

[Term]
id: CHEBI:32846
name: serinium
def: "An alpha-amino-acid cation that has formula C3H8NO3." []
synonym: "serinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:]
synonym: "serine cation" RELATED [JCBN:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:17822

[Term]
id: CHEBI:32841
name: D-serinium
def: "A serinium that has formula C3H8NO3." []
synonym: "(1R)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:]
synonym: "D-serine cation" RELATED [JCBN:]
synonym: "D-serinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32846
relationship: is_conjugate_acid_of CHEBI:16523

[Term]
id: CHEBI:32837
name: L-serinium
def: "A serinium that has formula C3H8NO3." []
synonym: "(1S)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:]
synonym: "L-serinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serine cation" RELATED [JCBN:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32846
relationship: is_conjugate_acid_of CHEBI:17115

[Term]
id: CHEBI:32833
name: threoninium
synonym: "threonine cation" RELATED [JCBN:]
synonym: "threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:]
synonym: "C4H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:26986

[Term]
id: CHEBI:32828
name: D-threoninium
def: "A threoninium that has formula C4H10NO3." []
synonym: "(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:]
synonym: "D-threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threonine cation" RELATED [JCBN:]
synonym: "C4H10NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32833
relationship: is_conjugate_acid_of CHEBI:16398

[Term]
id: CHEBI:32822
name: L-threoninium
def: "A threoninium that has formula C4H10NO3." []
synonym: "L-threonine cation" RELATED [JCBN:]
synonym: "(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:]
synonym: "L-threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32833
relationship: is_conjugate_acid_of CHEBI:16857

[Term]
id: CHEBI:32754
name: selenocysteinium
def: "An alpha-amino-acid cation that has formula C3H8NO2Se." []
synonym: "1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocysteine cation" RELATED [JCBN:]
synonym: "selenocysteinium" EXACT [JCBN:]
synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:9093

[Term]
id: CHEBI:32751
name: D-selenocysteinium
def: "A selenocysteinium that has formula C3H8NO2Se." []
synonym: "D-selenocysteinium" EXACT [JCBN:]
synonym: "D-selenocysteine cation" RELATED [JCBN:]
synonym: "(1S)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32754
relationship: is_conjugate_acid_of CHEBI:30001

[Term]
id: CHEBI:32744
name: L-selenocysteinium
def: "A selenocysteinium that has formula C3H8NO2Se." []
synonym: "L-selenocysteine cation" RELATED [JCBN:]
synonym: "L-selenocysteinium" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32754
relationship: is_conjugate_acid_of CHEBI:16633

[Term]
id: CHEBI:32860
name: valinium
def: "An alpha-amino-acid cation that has formula C5H12NO2." []
synonym: "valinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "valine cation" RELATED [JCBN:]
synonym: "H2val(+)" RELATED [IUPAC:]
synonym: "1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:27266

[Term]
id: CHEBI:32856
name: D-valinium
def: "A valinium that has formula C5H12NO2." []
synonym: "D-valine cation" RELATED [JCBN:]
synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:]
synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32860
relationship: is_conjugate_acid_of CHEBI:27477

[Term]
id: CHEBI:32852
name: L-valinium
def: "A valinium that has formula C5H12NO2." []
synonym: "L-valine cation" RELATED [JCBN:]
synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32860
relationship: is_conjugate_acid_of CHEBI:16414

[Term]
id: CHEBI:32728
name: tryptophanium
def: "An alpha-amino-acid cation that has formula C11H13N2O2." []
synonym: "1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:]
synonym: "tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tryptophan cation" RELATED [JCBN:]
synonym: "Htrp(+)" RELATED [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:27897

[Term]
id: CHEBI:32717
name: D-tryptophanium
def: "A tryptophanium that has formula C11H13N2O2." []
synonym: "(1R)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:]
synonym: "D-tryptophan cation" RELATED [JCBN:]
synonym: "D-tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32728
relationship: is_conjugate_acid_of CHEBI:16296

[Term]
id: CHEBI:32704
name: L-tryptophanium
def: "A tryptophanium that has formula C11H13N2O2." []
synonym: "(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:]
synonym: "L-tryptophan cation" RELATED [JCBN:]
synonym: "L-tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32728
relationship: is_conjugate_acid_of CHEBI:16828

[Term]
id: CHEBI:32786
name: tyrosinium
def: "An alpha-amino-acid cation that has formula C9H12NO3." []
synonym: "tyrosinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine cation" RELATED [JCBN:]
synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:18186

[Term]
id: CHEBI:32775
name: D-tyrosinium
def: "A tyrosinium that has formula C9H12NO3." []
synonym: "D-tyrosine cation" RELATED [JCBN:]
synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32786
relationship: is_conjugate_acid_of CHEBI:28479

[Term]
id: CHEBI:32762
name: L-tyrosinium
def: "A tyrosinium that has formula C9H12NO3." []
synonym: "L-tyrosinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:]
synonym: "L-tyrosine cation" RELATED [JCBN:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32786
relationship: is_conjugate_acid_of CHEBI:17895
relationship: is_conjugate_acid_of CHEBI:58315

[Term]
id: CHEBI:36901
name: alpha-amino-acid radical cation
synonym: "alpha-amino-acid cation radical" RELATED [ChEBI:]
synonym: "alpha-amino-acid radical cation" EXACT [ChEBI:]
synonym: "alpha-amino-acid radical cations" RELATED [ChEBI:]
is_a: CHEBI:33719
is_a: CHEBI:36881
is_a: CHEBI:33544

[Term]
id: CHEBI:32729
name: tryptophanyl radical cation
def: "An alpha-amino-acid radical cation that has formula C11H12N2O2." []
synonym: "tryptophanyl cation radical" RELATED [ChEBI:]
synonym: "Htrp(.+)" RELATED [IUPAC:]
synonym: "tryptophan cation radical" RELATED [ChEBI:]
synonym: "tryptophan(.1+)" RELATED [ChEBI:]
synonym: "tryptophan radical cation" RELATED [ChEBI:]
synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36901
relationship: is_conjugate_acid_of CHEBI:32730

[Term]
id: CHEBI:32724
name: D-tryptophanyl radical cation
def: "A tryptophanyl radical cation that has formula C11H12N2O2." []
synonym: "D-tryptophan cation radical" RELATED [ChEBI:]
synonym: "D-tryptophanyl cation radical" RELATED [ChEBI:]
synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tryptophan(.1+)" RELATED [ChEBI:]
synonym: "D-tryptophan radical cation" RELATED [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32729
relationship: is_conjugate_acid_of CHEBI:32723

[Term]
id: CHEBI:32726
name: D-tryptophanyl radical cation residue
synonym: "D-tryptophan radical cation residue" RELATED [ChEBI:]
synonym: "D-tryptophanyl cation radical residue" RELATED [ChEBI:]
synonym: "D-Trp radical cation" RELATED [ChEBI:]
synonym: "D-TrpH(.+)" RELATED [ChEBI:]
synonym: "D-tryptophan cation radical residue" RELATED [ChEBI:]
synonym: "-D-TrpH(.+)-" RELATED [ChEBI:]
synonym: "D-Trp cation radical" RELATED [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32734
relationship: is_conjugate_acid_of CHEBI:32725

[Term]
id: CHEBI:32713
name: L-tryptophanyl radical cation
def: "A tryptophanyl radical cation that has formula C11H12N2O2." []
synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tryptophan cation radical" RELATED [ChEBI:]
synonym: "L-tryptophan radical cation" RELATED [ChEBI:]
synonym: "L-tryptophan(.1+)" RELATED [ChEBI:]
synonym: "L-tryptophanyl cation radical" RELATED [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32729
relationship: is_conjugate_acid_of CHEBI:32712

[Term]
id: CHEBI:32715
name: L-tryptophanyl radical cation residue
synonym: "L-tryptophan radical cation residue" RELATED [ChEBI:]
synonym: "L-tryptophanyl cation radical residue" RELATED [ChEBI:]
synonym: "Trp radical cation" RELATED [ChEBI:]
synonym: "TrpH(.+)" RELATED [ChEBI:]
synonym: "Trp cation radical" RELATED [ChEBI:]
synonym: "L-tryptophan cation radical residue" RELATED [ChEBI:]
synonym: "-TrpH(.+)-" RELATED [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:33727
is_a: CHEBI:32734
relationship: is_conjugate_acid_of CHEBI:32714

[Term]
id: CHEBI:32734
name: tryptophanyl radical cation residue
synonym: "tryptophan cation radical residue" RELATED [ChEBI:]
synonym: "tryptophan radical cation residue" RELATED [ChEBI:]
synonym: "tryptophanyl cation radical residue" RELATED [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
is_a: CHEBI:35417
relationship: is_conjugate_acid_of CHEBI:32733

[Term]
id: CHEBI:32787
name: tyrosinyl radical cation
def: "An alpha-amino-acid radical cation that has formula C9H11NO3." []
synonym: "tyrosine cation radical" RELATED [ChEBI:]
synonym: "tyrosine(.1+)" RELATED [ChEBI:]
synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine radical cation" RELATED [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36901
relationship: is_conjugate_acid_of CHEBI:32783

[Term]
id: CHEBI:32776
name: D-tyrosinyl radical cation
def: "A tyrosinyl radical cation that has formula C9H11NO3." []
synonym: "D-tyrosine cation radical" RELATED [ChEBI:]
synonym: "D-tyrosine(.1+)" RELATED [ChEBI:]
synonym: "D-tyrosine radical cation" RELATED [ChEBI:]
synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32787
relationship: is_conjugate_acid_of CHEBI:32777

[Term]
id: CHEBI:32782
name: D-tyrosinyl radical cation residue
synonym: "D-Tyr radical cation" RELATED [ChEBI:]
synonym: "D-tyrosine radical cation residue" RELATED [ChEBI:]
synonym: "D-tyrosine cation radical residue" RELATED [ChEBI:]
synonym: "-D-TyrH(.+)-" RELATED [ChEBI:]
synonym: "D-TyrH(.+)" RELATED [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32792
relationship: is_conjugate_acid_of CHEBI:32781

[Term]
id: CHEBI:32763
name: L-tyrosinyl radical cation
def: "A tyrosinyl radical cation that has formula C9H11NO3." []
synonym: "L-tyrosine(.1+)" RELATED [ChEBI:]
synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosine radical cation" RELATED [ChEBI:]
synonym: "L-tyrosine cation radical" RELATED [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32787
relationship: is_conjugate_acid_of CHEBI:32759

[Term]
id: CHEBI:32767
name: L-tyrosinyl radical cation residue
synonym: "-TyrH(.+)-" RELATED [ChEBI:]
synonym: "TyrH(.+)" RELATED [ChEBI:]
synonym: "L-tyrosine cation radical residue" RELATED [ChEBI:]
synonym: "Tyr radical cation" RELATED [ChEBI:]
synonym: "L-tyrosine radical cation residue" RELATED [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:33727
is_a: CHEBI:32792
relationship: is_conjugate_acid_of CHEBI:32766

[Term]
id: CHEBI:32792
name: tyrosinyl radical cation residue
synonym: "tyrosine cation radical residue" RELATED [ChEBI:]
synonym: "tyrosine radical cation residue" RELATED [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
is_a: CHEBI:35417
relationship: is_conjugate_acid_of CHEBI:32791

[Term]
id: CHEBI:46912
name: ornithinium(1+)
def: "An alpha-amino-acid cation that has formula C5H13N2O2." []
synonym: "ornithine monocation" RELATED [JCBN:]
synonym: "2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithinium(1+)" EXACT [JCBN:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_base_of CHEBI:46913
relationship: is_conjugate_acid_of CHEBI:18257

[Term]
id: CHEBI:46911
name: L-ornithinium(1+)
def: "An ornithinium(1+) that has formula C5H13N2O2." []
synonym: "L-ornithinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithinium(1+)" EXACT [JCBN:]
synonym: "(2S)-2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithine monocation" RELATED [JCBN:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46912
relationship: is_conjugate_base_of CHEBI:44667
relationship: is_conjugate_acid_of CHEBI:15729
is_a: CHEBI:62031

[Term]
id: CHEBI:46913
name: ornithinium(2+)
def: "An alpha-amino-acid cation that has formula C5H14N2O2." []
synonym: "ornithine dication" RELATED [JCBN:]
synonym: "ornithinium(2+)" EXACT [JCBN:]
synonym: "1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:46912

[Term]
id: CHEBI:44667
name: L-ornithinium(2+)
def: "An ornithinium(2+) that has formula C5H14N2O2." []
synonym: "ORNITHINE" RELATED [PDBeChem:]
synonym: "(1S)-1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithinium(2+)" EXACT [JCBN:]
synonym: "L-ornithine dication" RELATED [JCBN:]
synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46913
relationship: is_conjugate_acid_of CHEBI:46911

[Term]
id: CHEBI:46842
name: sarcosinium
def: "An alpha-amino-acid cation that has formula C3H8NO2." []
synonym: "carboxy-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:15611

[Term]
id: CHEBI:53132
name: Se-methylselenocysteinium
def: "An alpha-amino acid cation having methylselanylmethyl as the side-chain." []
synonym: "1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:9068

[Term]
id: CHEBI:53131
name: Se-methyl-D-selenocysteinium
def: "A D-alpha-amino acid cation having methylselanylmethyl as the side-chain." []
synonym: "(1S)-1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53132
relationship: is_conjugate_acid_of CHEBI:53125

[Term]
id: CHEBI:53130
name: Se-methyl-L-selenocysteinium
def: "An L-alpha-amino acid cation having methylselanylmethyl as the side-chain." []
synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53132
relationship: is_conjugate_acid_of CHEBI:27812

[Term]
id: CHEBI:58761
name: L-2,4-diazaniumylbutyrate
def: "Conjugate acid of L-2,4-diaminobutyric acid." []
synonym: "(2S)-2,4-diazaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48950
is_a: CHEBI:33719

[Term]
id: CHEBI:58697
name: (2R,4S)-2,4-diazaniumylpentanoate
def: "Conjugate acid of (2R,4S)-2,4-diaminopentanoic acid." []
synonym: "(2R,4S)-2,4-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:4280
is_a: CHEBI:33719

[Term]
id: CHEBI:57515
name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion
def: "A proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-3-hydroxy-6-(trimethylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H21N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719

[Term]
id: CHEBI:60107
name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+)
def: "Conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3." []
synonym: "(2S)-2-ammonio-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate" RELATED [ChEBI:]
synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium cation" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-hydroxyarginine" RELATED [MetaCyc:]
synonym: "C6H15N4O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:43088

[Term]
id: CHEBI:58100
name: N(6),N(6),N(6)-trimethyl-L-lysine zwitterion
def: "A zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" []
synonym: "N(6),N(6),N(6)-trimethyl-L-lysine" RELATED [UniProt:]
synonym: "(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719

[Term]
id: CHEBI:17311
name: N(6),N(6),N(6)-trimethyl-L-lysine
alt_id: CHEBI:12672
alt_id: CHEBI:21853
alt_id: CHEBI:7402
alt_id: CHEBI:43974
def: "An alpha-amino-acid cation that has formula C9H21N2O2." []
synonym: "(S)-2-amino-6-(trimethylammonio)hexanoic acid" RELATED [ChEBI:]
synonym: "trimethyllysine" RELATED [ChemIDplus:]
synonym: "N(epsilon)-trimethyllysine" RELATED [ChemIDplus:]
synonym: "N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-N-trimethyl-L-lysine" RELATED [ChemIDplus:]
synonym: "epsilon-trimethyl-L-lysine" RELATED [ChemIDplus:]
synonym: "epsilon-trimethyllysine" RELATED [ChemIDplus:]
synonym: "(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium" RELATED [ChemIDplus:]
synonym: "N6,N6,N6-Trimethyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "N-TRIMETHYLLYSINE" RELATED [PDBeChem:]
synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719

[Term]
id: CHEBI:61961
name: N(6),N(6),N(6)-trimethyl-L-lysine residue
def: "An alpha-amino-acid residue cation derived from N(6),N(6),N(6)-trimethyl-L-lysine." []
synonym: "epsilon-trimethyllysine residue" RELATED [ChEBI:]
synonym: "epsilon-N-trimethyl-L-lysine residue" RELATED [ChEBI:]
synonym: "epsilon-trimethyl-L-lysine residue" RELATED [ChEBI:]
synonym: "C9H19N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415

[Term]
id: CHEBI:15786
name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine
alt_id: CHEBI:1532
alt_id: CHEBI:11820
alt_id: CHEBI:20057
def: "The 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine" []
synonym: "3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C9H21N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:17311

[Term]
id: CHEBI:58202
name: N(6)-methyl-L-lysinium(1+)
def: "An alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-6-(methylammonio)hexanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-6-(methylazaniumyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-methyl-L-lysinium cation" RELATED [ChEBI:]
synonym: "N(6)-methyl-L-lysinium" RELATED [ChEBI:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQNASZJZHFPQLE-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17604
is_a: CHEBI:33719

[Term]
id: CHEBI:58326
name: N(omega),N(omega)-dimethyl-L-argininium(1+)
def: "An alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-5-{[(dimethylamino)(iminio)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega),N(omega)-dimethyl-L-argininium cation" RELATED [ChEBI:]
synonym: "N(omega),N(omega)-dimethyl-L-argininium" RELATED [ChEBI:]
synonym: "C8H19N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:17929

[Term]
id: CHEBI:58344
name: 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-)
def: "An alpha-amino-acid cation arising from deprotonation of the carboxy and hydroxy groups and protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major species at pH 7.3." []
synonym: "3-(3,4-dioxidopyridinium-1-yl)-L-alanine anion" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(3,4-dioxidopyridinium-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_base_of CHEBI:17993

[Term]
id: CHEBI:58357
name: erythro-5-hydroxy-L-lysinium(1+)
def: "An alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3." []
synonym: "(2S,5R)-2,6-diazaniumyl-5-hydroxyhexanoate" RELATED [ChEBI:]
synonym: "erythro-5-hydroxy-L-lysinium" RELATED [ChEBI:]
synonym: "2,6-diazaniumyl-2,3,4,6-tetradeoxy-L-erythro-hexonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-5-hydroxy-L-lysinium cation" RELATED [ChEBI:]
synonym: "C6H15N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSMODUONRAFBET-UHNVWZDZSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33719
relationship: is_conjugate_acid_of CHEBI:18040

[Term]
id: CHEBI:57434
name: (3S)-3,6-diammoniohexanoate
def: "Conjugate acid of (3S)-3,6-diaminohexanoic acid." []
synonym: "(3S)-3,6-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15613
is_a: CHEBI:33703

[Term]
id: CHEBI:57436
name: (3S,5S)-3,5-diammoniohexanoate
def: "Conjugate acid of (3S,5S)-3,5-diaminohexanoic acid." []
synonym: "(3S,5S)-3,5-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15616
is_a: CHEBI:33703

[Term]
id: CHEBI:58935
name: 2,4-diazaniumylpentanoate
def: "Conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group." []
synonym: "2,4-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-diammoniopentanoate" RELATED [ChEBI:]
synonym: "2,4-diazaniumylpentanoate cation" RELATED [ChEBI:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])CC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:904
is_a: CHEBI:33703

[Term]
id: CHEBI:57668
name: D-ornithinium(1+)
def: "The conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3." []
synonym: "(2R)-2,5-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ornithinium cation" RELATED [ChEBI:]
synonym: "(2R)-2,5-diammoniopentanoate" RELATED [ChEBI:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16176
is_a: CHEBI:35274
is_a: CHEBI:33703

[Term]
id: CHEBI:57950
name: 2,5-diammoniohexanoate
def: "The conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "2,5-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])CCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVCRLBFUJAKOG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16926
is_a: CHEBI:35274
is_a: CHEBI:33703

[Term]
id: CHEBI:61403
name: psicosyllysine(1+)
def: "An amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3." []
synonym: "psicosyllysine cation" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "psicoselysine" RELATED [UniProt:]
synonym: "(2S)-2-ammonio-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]ammonio}hexanoate" RELATED [IUPAC:]
synonym: "C12H25N2O7" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFSYFTQDGRDJNV-CDEVMZEPSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33703
relationship: is_conjugate_acid_of CHEBI:61425

[Term]
id: CHEBI:61393
name: fructosyllysine(1+)
def: "An amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3." []
synonym: "1-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}-1-deoxy-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructosyl-L-lysine(1+)" RELATED [ChEBI:]
synonym: "fructose lysine(1+)" RELATED [SUBMITTER:]
synonym: "fructoselysine(1+)" RELATED [SUBMITTER:]
synonym: "fructosyllysine cation" RELATED [ChEBI:]
synonym: "fructoselysine" RELATED [UniProt:]
synonym: "C12H25N2O7" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFSYFTQDGRDJNV-AYHFEMFVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24109
is_a: CHEBI:33703

[Term]
id: CHEBI:35274
name: ammonium ion
def: "Ammonium, NH4(+), and derivatives formed by substitution by univalent groups." []
synonym: "azanium ions" RELATED [ChEBI:]
synonym: "ammonium ions" RELATED [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:33702

[Term]
id: CHEBI:35276
name: ammonium compound
def: "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups." []
synonym: "ammonium compounds" RELATED [ChEBI:]
synonym: "ammonium compounds" RELATED [IUPAC:]
synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143

[Term]
id: CHEBI:46850
name: organoammonium salt
synonym: "organoammonium salts" RELATED [ChEBI:]
is_a: CHEBI:35276

[Term]
id: CHEBI:37509
name: organoammonium phosphate
synonym: "organoammonium phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37853
is_a: CHEBI:46850

[Term]
id: CHEBI:4658
name: disopyramide phosphate
is_a: CHEBI:37509

[Term]
id: CHEBI:31496
name: dimemorfan phosphate
is_a: CHEBI:37506
is_a: CHEBI:24921
is_a: CHEBI:37509

[Term]
id: CHEBI:31489
name: dihydrocodeine phosphate
is_a: CHEBI:37506
is_a: CHEBI:37509

[Term]
id: CHEBI:32006
name: piperazine phosphate
is_a: CHEBI:37509
is_a: CHEBI:46849

[Term]
id: CHEBI:31261
name: benproperine trihydrogen phosphate
is_a: CHEBI:37509

[Term]
id: CHEBI:32268
name: trolnitrate phosphate
is_a: CHEBI:37509

[Term]
id: CHEBI:35273
name: quaternary ammonium salt
alt_id: CHEBI:35268
alt_id: CHEBI:26468
def: "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." []
synonym: "quaternary ammonium salts" RELATED [ChEBI:]
synonym: "quaternary ammonium compound" RELATED [ChEBI:]
synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "quaternary ammonium salt" EXACT [ChEBI:]
is_a: CHEBI:46850
is_a: CHEBI:26469

[Term]
id: CHEBI:2417
name: acetylcholine chloride
def: "The chloride salt of acetylcholine, and a parasympatomimetic drug." []
synonym: "Chloroacetylcholine" RELATED [ChemIDplus:]
synonym: "2-Acetoxyethyltrimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "Acetylcholine chloride" EXACT [KEGG COMPOUND:]
synonym: "2-acetyloxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Miochol" RELATED [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride acetate" RELATED [ChemIDplus:]
synonym: "C7H16NO2.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUGOREOARAHOCO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273

[Term]
id: CHEBI:50142
name: methacholine chloride
def: "A quaternary ammonium salt that has formula C8H18NO2.Cl." []
synonym: "Provocholine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "methacholine chloride" RELATED INN [KEGG DRUG:]
synonym: "C8H18NO2.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "C8H18ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHPHVAVFUYTVCL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273

[Term]
id: CHEBI:52270
name: sodium green
synonym: "C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSOMPVKQDGLTOT-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273

[Term]
id: CHEBI:53209
name: tetrapropylammonium perruthenate
def: "A quaternary ammonium salt having tetrapropylammonium as the cation and perruthenate as the anion." []
synonym: "Tetrapropylammonium perruthenate" EXACT [ChemIDplus:]
synonym: "N,N,N-tripropylpropan-1-aminium oxido(trioxo)ruthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TPAP" RELATED [SUBMITTER:]
synonym: "TPAPR" RELATED [SUBMITTER:]
synonym: "C12H28NO4Ru" RELATED FORMULA [ChEBI:]
synonym: "[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQSIKKSFBQCBSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:35733

[Term]
id: CHEBI:53416
name: poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecule
def: "An acrylic macromolecule, composed of repeating trimethyl[2-(isobutanoyloxy)ethyl]azanium chloride units." []
synonym: "poly(2-methacrylolyloxyethyltrimethylammonium chloride)" RELATED [ChEBI:]
synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" RELATED [ChemIDplus:]
synonym: "poly[2-(methacryloyloxy)-N,N,N-trimethylethanaminium chloride]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyquaternium 37" RELATED [ChemIDplus:]
synonym: "PMETAC" RELATED [SUBMITTER:]
synonym: "(C9H18ClNO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:35273
is_a: CHEBI:37997

[Term]
id: CHEBI:60764
name: poly(2-methacrylolyloxyethyltrimethylammonium chloride) polymer
def: "An acrylic polymer, composed of poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecules." []
synonym: "poly(2-methacrylolyloxyethyltrimethylammonium chloride)" RELATED [ChEBI:]
synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" RELATED [ChEBI:]
synonym: "PMETAC" RELATED [ChEBI:]
synonym: "Polyquaternium 37" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:53446
name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] macromolecule
def: "A macromolecule composed of repeating triethyl({3-[(4-methylthiophen-3-yl)oxy]propyl})azanium chloride units." []
synonym: "PMNT" RELATED [SUBMITTER:]
synonym: "poly{3-methyl-4-[3-(triethylammonio)propoxy]thiene-2,5-diyl chloride}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]" RELATED [ChEBI:]
synonym: "(C14H24ClNOS)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222
is_a: CHEBI:35273

[Term]
id: CHEBI:60617
name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] polymer
def: "A polythiophene polymer, composed of poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] macromolecules." []
synonym: "PMNT" RELATED [ChEBI:]
synonym: "poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:53587
name: quaternium-52
def: "A phosphate salt that has formula C30H66NO10P." []
synonym: "alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "stearyl-tris(polyethoxy)ammonium phosphate" RELATED [ChEBI:]
synonym: "dehyquart SP" RELATED [ChEBI:]
synonym: "C30H66NO10P" RELATED FORMULA [ChEBI:]
synonym: "C24H52O3N(C2H4O)n.H2O3P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUIWIPNQQLZJIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:37853

[Term]
id: CHEBI:41378
name: dodecyltrimethylammonium ion
def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." []
synonym: "Dodecyltrimethylammonium" RELATED [ChemIDplus:]
synonym: "Dotac compound" RELATED [ChemIDplus:]
synonym: "dodecyl-trimethyl-azanium" RELATED [PDB:]
synonym: "N,N,N-trimethyldodecan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecyltrimethylammonium ion" EXACT [ChEBI:]
synonym: "n-Dodecyltrimethylammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-dodecanaminium" RELATED [ChemIDplus:]
synonym: "C15H34N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VICYBMUVWHJEFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273

[Term]
id: CHEBI:59067
name: penotonium bromide
def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." []
synonym: "Penotonium-Br" RELATED [ChEBI:]
synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H32BrNO2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32NO2.BrH/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,22H,4-6,17-19H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYNTWLNZQXOKPR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:33308

[Term]
id: CHEBI:59594
name: colesevelam
def: "A polyallylamine cross-linked with epichlorohydrin and alkylated with 1-bromodecane and 6-bromohexyltrimethylammonium bromide. It is used as its hydrochloride as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." []
synonym: "colesevelam" RELATED INN [ChemIDplus:]
is_a: CHEBI:53242
is_a: CHEBI:35273

[Term]
id: CHEBI:59607
name: quaternium-15
def: "A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent." []
synonym: "N-(3-Chloroallyl)hexaminium chloride" RELATED [ChemIDplus:]
synonym: "Methenamine 3-chloroallylochloride" RELATED [ChemIDplus:]
synonym: "1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride" RELATED [ChemIDplus:]
synonym: "Hexamethylenetetramine chloroallyl chloride" RELATED [ChemIDplus:]
synonym: "1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride" RELATED [ChemIDplus:]
synonym: "1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decane chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16Cl2N4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKHVLWKBNNSRRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:36683

[Term]
id: CHEBI:59782
name: diphemanil methylsulfate
def: "The alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating)." []
synonym: "metilsulfate de diphemanil" RELATED INN [ChemIDplus:]
synonym: "metilsulfato de difemanilo" RELATED INN [ChemIDplus:]
synonym: "diphemanil methylsulfate" RELATED INN [ChemIDplus:]
synonym: "diphemanil metilsulfate" RELATED [ChEBI:]
synonym: "4-(diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate" RELATED [ChemIDplus:]
synonym: "4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphemanili metilsulfas" RELATED INN [ChemIDplus:]
synonym: "p-(alpha-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate" RELATED [ChemIDplus:]
synonym: "diphemanil methosulfate" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate" RELATED [ChEBI:]
synonym: "C21H27NO4S" RELATED FORMULA [ChEBI:]
synonym: "COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35273
is_a: CHEBI:26151

[Term]
id: CHEBI:46849
name: piperazinium salt
synonym: "piperazinium salts" RELATED [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:46850

[Term]
id: CHEBI:4873
name: estropipate
is_a: CHEBI:16158
is_a: CHEBI:46849

[Term]
id: CHEBI:44600
name: 4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium
is_a: CHEBI:46849
is_a: CHEBI:35359

[Term]
id: CHEBI:51639
name: 5-carboxy-X-rhodamine triethylammonium salt
def: "An X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position." []
synonym: "5-ROX" RELATED [ChEBI:]
synonym: "N,N-diethylethanaminium 4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)isophthalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H45N3O5" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJRUSRXHJKUQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655
is_a: CHEBI:46850

[Term]
id: CHEBI:59008
name: piroctone olamine
def: "The ethanolamine salt of piroctone." []
synonym: "Piroctone ethanolamine salt" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt" RELATED [ChemIDplus:]
synonym: "2-hydroxyethanaminium 4-methyl-2-oxo-6-(2,4,4-trimethylpentyl)pyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30N2O3" RELATED FORMULA [ChEBI:]
synonym: "C14H23NO2.C2H7NO" RELATED FORMULA [KEGG DRUG:]
synonym: "[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHPFVSRTGHIHCD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:59223
name: ceruletide diethylamine
def: "The diethylamine salt of ceruletide." []
synonym: "caerulein diethylamine" RELATED [ChEBI:]
synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide--N-ethylethanamine (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H84N14O21S2" RELATED FORMULA [ChEBI:]
synonym: "CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHDKSYKZXIFRKJ-CBCFNHQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:31398
name: ciclopirox olamine
alt_id: CHEBI:566263
alt_id: CHEBI:489955
def: "The ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." []
synonym: "2-hydroxyethanaminium 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciclopirox ethanolamine salt" RELATED [ChemIDplus:]
synonym: "C14H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10H,2-6H2,1H3;4H,1-3H2/q-1;/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKUKJIQHPXYJTP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38183
is_a: CHEBI:46850

[Term]
id: CHEBI:61113
name: alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt
def: "An organoammonium salt where dicyclohexylammonium is the cation and  alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion." []
synonym: "dicyclohexylammonium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate" RELATED [ChEBI:]
synonym: "DNP-DNP" RELATED [ChEBI:]
synonym: "N-cyclohexylcyclohexanaminium (2S)-6-[(2,4-dinitrophenyl)amino]-2-({6-[(2,4-dinitrophenyl)amino]hexanoyl}amino)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-cyclohexylcyclohexanaminium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H52N8O11" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N7O11.C12H23N/c32-23(7-2-1-4-12-25-18-10-8-16(28(35)36)14-21(18)30(39)40)27-20(24(33)34)6-3-5-13-26-19-11-9-17(29(37)38)15-22(19)31(41)42;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-11,14-15,20,25-26H,1-7,12-13H2,(H,27,32)(H,33,34);11-13H,1-10H2/t20-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTICXMJDWITBEH-BDQAORGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46850

[Term]
id: CHEBI:47704
name: ammonium salt
synonym: "ammonium salt" EXACT [ChEBI:]
synonym: "Ammoniumsalze" RELATED [ChEBI:]
synonym: "ammonium salts" RELATED [ChEBI:]
synonym: "Ammoniumsalz" RELATED [ChEBI:]
is_a: CHEBI:35276

[Term]
id: CHEBI:30068
name: ammonium hexacyanoferrate(3-)
def: "A hexacyanoferrate(3-) salt that has formula C6H12FeN9." []
synonym: "ammonium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium ferricyanide" RELATED [ChemIDplus:]
synonym: "(NH4)3[Fe(CN)6]" RELATED [IUPAC:]
synonym: "triammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium hexacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "triammonium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "ammonium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12FeN9" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGQHPKUDOFZPE-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36296
is_a: CHEBI:47704

[Term]
id: CHEBI:30067
name: ammonium hexacyanoferrate(4-)
def: "A hexacyanoferrate(4-) salt that has formula C6H16FeN10." []
synonym: "ammonium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NH4)4[Fe(CN)6]" RELATED [IUPAC:]
synonym: "tetraammonium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "ammonium ferrocyanide" RELATED [ChemIDplus:]
synonym: "ammonium hexacyanoferrate(4-)" EXACT [IUPAC:]
synonym: "tetraammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H16FeN10" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCPSSNGNEXEJSZ-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36294
is_a: CHEBI:47704

[Term]
id: CHEBI:3385
name: carbachol
alt_id: CHEBI:41364
def: "An ammonium salt that has formula C6H15N2O2.Cl." []
synonym: "carbacol" RELATED INN [WHO MedNet:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:]
synonym: "carbacholum" RELATED INN [WHO MedNet:]
synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride" RELATED [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethyl ammonium chloride carbamate" RELATED [ChemIDplus:]
synonym: "Choline carbamate chloride" RELATED [ChemIDplus:]
synonym: "carbachol" RELATED INN [WHO MedNet:]
synonym: "Karbamoylcholin chlorid" RELATED [ChemIDplus:]
synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride" RELATED [ChemIDplus:]
synonym: "Carbachol chloride" RELATED [ChemIDplus:]
synonym: "Karbachol" RELATED [ChemIDplus:]
synonym: "(2-Carbamoyloxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:]
synonym: "carbachol" EXACT [ChemIDplus:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Choline chloride, carbamate" RELATED [ChemIDplus:]
synonym: "Choline chlorine carbamate" RELATED [ChemIDplus:]
synonym: "C6H15N2O2.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CCOC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:23003

[Term]
id: CHEBI:59044
name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride
def: "The ammonium salt formed from N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz)." []
synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butaz-NH3(+)Cl(-)" RELATED [ChEBI:]
synonym: "C23H29ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAVYOBVULWDEPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:38312

[Term]
id: CHEBI:59046
name: N(6)-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexylammonium chloride
def: "The ammonium salt formed from N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid." []
synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Buto-NH3(+)Cl(-)" RELATED [ChEBI:]
synonym: "C25H37ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36N4O3.ClH/c1-2-3-18-25(32,23(30)27-20-13-5-4-12-19-26)24(31)29(22-16-10-7-11-17-22)28-21-14-8-6-9-15-21;/h6-11,14-17,28,32H,2-5,12-13,18-20,26H2,1H3,(H,27,30);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQHLSZVLBASHHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363
is_a: CHEBI:35779
is_a: CHEBI:47704

[Term]
id: CHEBI:62946
name: ammonium sulfate
def: "An inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils." []
synonym: "diammonium sulfate" RELATED [IUPAC:]
synonym: "diazanium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid ammonium salt (1:2)" RELATED [ChemIDplus:]
synonym: "(NH4)2SO4" RELATED [ChEBI:]
synonym: "ammonium sulphate" RELATED [SUBMITTER:]
synonym: "ammonium sulfate (2:1)" RELATED [ChemIDplus:]
synonym: "mascagnite" RELATED [ChemIDplus:]
synonym: "sulfuric acid, diammonium salt" RELATED [ChemIDplus:]
synonym: "H8N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFNBIHQBYMNNAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704
is_a: CHEBI:24840

[Term]
id: CHEBI:63038
name: ammonium nitrate
def: "The ammonium salt of nitric acid." []
synonym: "Ammonium saltpeter" RELATED [ChemIDplus:]
synonym: "Nitrato amonico" RELATED [ChemIDplus:]
synonym: "ammonium nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammonium(I) nitrate (1:1)" RELATED [ChemIDplus:]
synonym: "Nitrate d'ammonium" RELATED [ChemIDplus:]
synonym: "Nitric acid ammonium salt (1:1)" RELATED [ChemIDplus:]
synonym: "Nitric acid, ammonium salt" RELATED [ChemIDplus:]
synonym: "Nitrate of ammonia" RELATED [ChemIDplus:]
synonym: "Ammonium nitricum" RELATED [ChemIDplus:]
synonym: "Norway saltpeter" RELATED [ChemIDplus:]
synonym: "H4N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[O-][N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVARTQFDIMZBAA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24835
is_a: CHEBI:47704
is_a: CHEBI:51084

[Term]
id: CHEBI:63050
name: ammonium formate
def: "The ammonium salt of formic acid." []
synonym: "azanium formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formic acid, ammonium salt" RELATED [ChemIDplus:]
synonym: "Formic acid, ammonium salt (1:1)" RELATED [ChemIDplus:]
synonym: "ammonium formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium formiate" RELATED [ChEBI:]
synonym: "formic acid ammonium salt" RELATED [SUBMITTER:]
synonym: "CH5NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[H]C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2.H3N/c2-1-3;/h1H,(H,2,3);1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZTDIZULWFCMLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47704

[Term]
id: CHEBI:63051
name: diammonium hydrogen phosphate
def: "An inorganic phosphate, being the diammonium salt of phosphoric acid." []
synonym: "Hydrogen diammonium phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium monohydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "diammonium phosphate" RELATED [SUBMITTER:]
synonym: "Ammonium phosphate" RELATED [ChemIDplus:]
synonym: "Ammonium orthophosphate dibasic" RELATED [ChemIDplus:]
synonym: "ammonium monohydrogen phosphate" RELATED [SUBMITTER:]
synonym: "Ammonium phosphate, dibasic" RELATED [ChemIDplus:]
synonym: "Diammonium monohydrogen phosphate" RELATED [ChemIDplus:]
synonym: "Diammonium orthophosphate" RELATED [ChemIDplus:]
synonym: "ammonium phosphate dibasic" RELATED [SUBMITTER:]
synonym: "diazanium hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Secondary ammonium phosphate" RELATED [ChemIDplus:]
synonym: "Diammonium hydrogen phosphate" EXACT [ChemIDplus:]
synonym: "Diammonium hydrogen orthophosphate" RELATED [ChemIDplus:]
synonym: "Dibasic ammonium phosphate" RELATED [ChemIDplus:]
synonym: "diammonium hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, diammonium salt" RELATED [ChemIDplus:]
synonym: "Diammonium acid phosphate" RELATED [ChemIDplus:]
synonym: "H9N2O4P" RELATED FORMULA [ChEBI:]
synonym: "[NH4+].[NH4+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNNHAPBLZZVQHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24838
is_a: CHEBI:47704

[Term]
id: CHEBI:28938
name: ammonium
alt_id: CHEBI:49783
alt_id: CHEBI:7435
alt_id: CHEBI:22534
def: "An onium cation that has formula H4N." []
synonym: "[NH4](+)" RELATED [MolBase:]
synonym: "NH4(+)" RELATED [IUPAC:]
synonym: "Ammonium(1+)" RELATED [ChemIDplus:]
synonym: "azanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH4(+)" RELATED [UniProt:]
synonym: "ammonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMMONIUM ION" RELATED [PDBeChem:]
synonym: "NH4+" RELATED [KEGG COMPOUND:]
synonym: "ammonium" EXACT [ChEBI:]
synonym: "H4N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N/h1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16134
is_a: CHEBI:50313

[Term]
id: CHEBI:35267
name: quaternary ammonium ion
alt_id: CHEBI:8693
alt_id: CHEBI:26470
def: "A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." []
synonym: "quaternary ammonium ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "quaternary ammonium ions" RELATED [ChEBI:]
synonym: "Quaternary amine" RELATED [KEGG COMPOUND:]
synonym: "NR4" RELATED FORMULA [ChEBI:]
synonym: "[*][N+]([*])([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:26469
relationship: has_parent_hydride CHEBI:28938

[Term]
id: CHEBI:30233
name: tetrafluoroammonium
def: "A quaternary ammonium ion that has formula F4N." []
synonym: "[NF4](+)" RELATED [ChEBI:]
synonym: "tetrafluoridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NF4(+)" RELATED [IUPAC:]
synonym: "tetrafluoroammonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroazanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4N" RELATED FORMULA [ChEBI:]
synonym: "F[N+](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4N/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDOAUKNENSIPAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:46020
name: tetramethylammonium
alt_id: CHEBI:35264
alt_id: CHEBI:46018
def: "The simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups." []
synonym: "[NMe4](+)" RELATED [ChEBI:]
synonym: "N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)4N(+)" RELATED [IUPAC:]
synonym: "tetramethylammonium" EXACT [IUPAC:]
synonym: "tetramethylazanium" RELATED [IUPAC:]
synonym: "trimethylaminomethane" RELATED [ChemIDplus:]
synonym: "TETRAMETHYLAMMONIUM ION" RELATED [PDBeChem:]
synonym: "C4H12N" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEMXHQIAXOOASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:44296
name: tetraethylammonium
alt_id: CHEBI:44295
alt_id: CHEBI:9478
def: "A quaternary ammonium ion that has formula C8H20N." []
synonym: "TETRAETHYLAMMONIUM ION" RELATED [PDBeChem:]
synonym: "[NEt4](+)" RELATED [ChEBI:]
synonym: "tetraethylammonium" EXACT [IUPAC:]
synonym: "tetraethylazanium" RELATED [IUPAC:]
synonym: "NEt4(+)" RELATED [IUPAC:]
synonym: "Tetraethylammonium" EXACT [KEGG COMPOUND:]
synonym: "N,N,N-triethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](CC)(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBXCPBUEXACCNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:35009
name: tetrapentylammonium
def: "A quaternary ammonium ion that has formula C20H44N." []
synonym: "tetrapentylammonium ion" RELATED [ChemIDplus:]
synonym: "N,N,N-tripentylpentanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrapentylazanium" RELATED [IUPAC:]
synonym: "N,N,N-tripentyl-1-pentanaminium" RELATED [ChemIDplus:]
synonym: "tetrapentylammonium" EXACT [IUPAC:]
synonym: "Tetrapentylammonium" EXACT [KEGG COMPOUND:]
synonym: "C20H44N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[N+](CCCCC)(CCCCC)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJSGYPDDPQRWPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:23217
name: cholines
is_a: CHEBI:35267
is_a: CHEBI:23981

[Term]
id: CHEBI:17059
name: 2-methylcholine
alt_id: CHEBI:11617
alt_id: CHEBI:1202
alt_id: CHEBI:19694
def: "A choline that has formula C6H16NO." []
synonym: "2-hydroxy-N,N,N-trimethylpropanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Methylcholine" RELATED [ChemIDplus:]
synonym: "beta-methylcholine" RELATED [ChEBI:]
synonym: "2-Methylcholine" EXACT [KEGG COMPOUND:]
synonym: "C6H16NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPKKMFOXWKNEEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23217

[Term]
id: CHEBI:15354
name: choline
alt_id: CHEBI:13985
alt_id: CHEBI:41524
alt_id: CHEBI:23212
alt_id: CHEBI:3665
def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." []
synonym: "trimethylethanolamine" RELATED [ChEBI:]
synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-trimethylethanolamine" RELATED [ChEBI:]
synonym: "CHOLINE ION" RELATED [PDBeChem:]
synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI:]
synonym: "Choline" EXACT [KEGG COMPOUND:]
synonym: "Bilineurine" RELATED [KEGG COMPOUND:]
synonym: "C5H14NO" RELATED FORMULA [ChEBI:]
synonym: "C5H14NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23217

[Term]
id: CHEBI:23213
name: choline ester
synonym: "choline esters" RELATED [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:35287
name: acylcholine
alt_id: CHEBI:2463
alt_id: CHEBI:22227
alt_id: CHEBI:13245
def: "A choline ester formed from choline and a carboxylic acid." []
synonym: "acylcholines" RELATED [ChEBI:]
synonym: "acylcholine" EXACT [UniProt:]
synonym: "C6H13NO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:23213

[Term]
id: CHEBI:45652
name: succinylcholine
alt_id: CHEBI:133060
alt_id: CHEBI:9311
alt_id: CHEBI:45650
def: "The bis-choline ester of succinic acid." []
synonym: "Succinyldicholine" RELATED [ChEBI:]
synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succinoylcholine" RELATED [ChemIDplus:]
synonym: "Succinylbischoline" RELATED [ChEBI:]
synonym: "Dicholine succinate" RELATED [ChemIDplus:]
synonym: "suxamethonium" RELATED [ChemIDplus:]
synonym: "Succinocholine" RELATED [ChemIDplus:]
synonym: "Succinylcholine" EXACT [KEGG COMPOUND:]
synonym: "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" RELATED [PDBeChem:]
synonym: "C14H30N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:35287
is_a: CHEBI:36181

[Term]
id: CHEBI:15355
name: acetylcholine
alt_id: CHEBI:22197
alt_id: CHEBI:12686
alt_id: CHEBI:40559
alt_id: CHEBI:13715
alt_id: CHEBI:2416
def: "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter." []
synonym: "ACh" RELATED [ChemIDplus:]
synonym: "choline acetate" RELATED [ChemIDplus:]
synonym: "Azetylcholin" RELATED [ChEBI:]
synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACETYLCHOLINE" EXACT [PDBeChem:]
synonym: "Acetylcholine" EXACT [KEGG COMPOUND:]
synonym: "O-Acetylcholine" RELATED [KEGG COMPOUND:]
synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIPILFWXSMYKGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
is_a: CHEBI:35287

[Term]
id: CHEBI:16353
name: sinapine
alt_id: CHEBI:26682
alt_id: CHEBI:9156
alt_id: CHEBI:26687
alt_id: CHEBI:15088
def: "An acylcholine that has formula C16H24NO5." []
synonym: "2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium" RELATED [ChEBI:]
synonym: "Sinapine" EXACT [KEGG COMPOUND:]
synonym: "Sinapoylcholine" RELATED [KEGG COMPOUND:]
synonym: "O-sinapoylcholine" RELATED [ChEBI:]
synonym: "C16H24NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35287

[Term]
id: CHEBI:23216
name: choline sulfates
is_a: CHEBI:25704
is_a: CHEBI:23213
is_a: CHEBI:26819

[Term]
id: CHEBI:16822
name: choline sulfate
alt_id: CHEBI:13987
alt_id: CHEBI:23215
alt_id: CHEBI:3669
def: "An ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group." []
synonym: "2-(trimethylammonio)ethyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "choline sulfate betaine" RELATED [ChEBI:]
synonym: "Choline sulfate" EXACT [KEGG COMPOUND:]
synonym: "C5H13NO4S" RELATED FORMULA [ChEBI:]
synonym: "C5H13NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:52859
is_a: CHEBI:23216

[Term]
id: CHEBI:52859
name: choline hydrogen sulfate
def: "A choline sulfate that has formula C5H14NO4S." []
synonym: "N,N,N-trimethyl-2-(sulfooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "choline sulfate" RELATED [ChEBI:]
synonym: "C5H14NO4S" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: is_conjugate_acid_of CHEBI:16822
is_a: CHEBI:23216

[Term]
id: CHEBI:36700
name: phosphocholines
def: "Any compound having phosphocholine as part of its structure." []
synonym: "phosphorylcholines" RELATED [ChEBI:]
synonym: "choline phosphates" RELATED [ChEBI:]
synonym: "O-phosphocholines" RELATED [ChEBI:]
is_a: CHEBI:23217
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:23213

[Term]
id: CHEBI:16870
name: sn-glycero-3-phosphocholine
alt_id: CHEBI:10646
alt_id: CHEBI:26697
alt_id: CHEBI:12847
alt_id: CHEBI:14343
alt_id: CHEBI:12841
def: "A sn-glycerol 3-phosphate that has formula C8H21NO6P." []
synonym: "L-alpha-Glycerophosphocholine" RELATED [ChemIDplus:]
synonym: "2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Choline alfoscerate" RELATED [ChemIDplus:]
synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:]
synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:]
synonym: "Glycerophosphocholine" RELATED [KEGG COMPOUND:]
synonym: "sn-glycero-3-phosphocholine" EXACT [ChEBI:]
synonym: "C8H21NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26706
is_a: CHEBI:36700

[Term]
id: CHEBI:36313
name: glycerophosphocholine
alt_id: CHEBI:35763
alt_id: CHEBI:26698
def: "The glycerol phosphate ester of a phosphocholine. A nutrient with many different roles in human health." []
synonym: "glycerophosphocholines" RELATED [ChEBI:]
is_a: CHEBI:36700
is_a: CHEBI:37739

[Term]
id: CHEBI:17832
name: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
alt_id: CHEBI:11207
alt_id: CHEBI:563
alt_id: CHEBI:11184
alt_id: CHEBI:58288
alt_id: CHEBI:11235
alt_id: CHEBI:61584
alt_id: CHEBI:19002
def: "An sn-glycero-3-phosphocholine substituted at the 1-oxygen by an alk-1-enyl group." []
synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-O-Alk-1-enyl-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenylglycerophosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-(1-alkenyl)-sn-glycero-3-phosphocholine" RELATED [UniProt:]
synonym: "C10H21NO6PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:19016
name: 1-alkyl-sn-glycero-3-phosphocholines
is_a: CHEBI:36313

[Term]
id: CHEBI:36702
name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:19436
alt_id: CHEBI:11498
alt_id: CHEBI:19008
def: "A glycerophosphocholine compound having unspecified 1-O-alkyl and 2-O-acyl substituents." []
synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "1-Organyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Radyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C9H19NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58666
is_a: CHEBI:36313

[Term]
id: CHEBI:34112
name: \{1-hexadecyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline
is_a: CHEBI:36702

[Term]
id: CHEBI:28894
name: 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:19011
alt_id: CHEBI:600
def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl component is specifed as arachidonoyl." []
synonym: "1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C28H50NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO[*])COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:36702

[Term]
id: CHEBI:55430
name: 1-O-hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine
def: "A 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine where the alkyl group is specified as hexadecyl." []
synonym: "(7R,13Z,16Z,19Z,22Z)-7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22-tetraen-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H83NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUUSFCFZBREELS-WWBBCYQPSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28894

[Term]
id: CHEBI:36707
name: 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:19004
alt_id: CHEBI:11496
alt_id: CHEBI:11238
alt_id: CHEBI:595
alt_id: CHEBI:19434
def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl group is specified as acetyl; a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis." []
synonym: "platelet-activating factor" RELATED [ChEBI:]
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [UniProt:]
synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C10H22NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36702

[Term]
id: CHEBI:52450
name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:26164
alt_id: CHEBI:52390
def: "PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis" []
synonym: "platelet activating factor" RELATED [ChEBI:]
synonym: "PAF" RELATED [SUBMITTER:]
synonym: "Blood platelet-activating factor" RELATED [ChemIDplus:]
synonym: "acetyl-glyceryl-ether-phosphorylcholine" RELATED [SUBMITTER:]
synonym: "AGEPC" RELATED [SUBMITTER:]
synonym: "1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine" RELATED [ChemIDplus:]
synonym: "C18-Paf" RELATED [ChemIDplus:]
synonym: "1-O-Octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:]
synonym: "PAF-acether" RELATED [SUBMITTER:]
synonym: "1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:]
synonym: "Blood platelet activating factor-aether" RELATED [ChemIDplus:]
synonym: "1-O-Octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:]
synonym: "1-O-Octadecyl-platelet-activating factor" RELATED [ChemIDplus:]
synonym: "C28H59NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXCIEWBDUAPBJF-MUUNZHRXSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36707

[Term]
id: CHEBI:36701
name: 1-thio-sn-glycero-3-phosphocholine
is_a: CHEBI:36313

[Term]
id: CHEBI:28781
name: 1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine
alt_id: CHEBI:19045
alt_id: CHEBI:628
def: "A 1-thio-sn-glycero-3-phosphocholine compound having 1-S-hexadecyl- and 2-O-hexadecylphosphono substituents." []
synonym: "(7S)-7-[(hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminium 4,9-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C40H86NO7P2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCQVOLQSLKQHW-FAIXQHPJSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36701

[Term]
id: CHEBI:27712
name: 2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine
alt_id: CHEBI:629
alt_id: CHEBI:19046
is_a: CHEBI:36701

[Term]
id: CHEBI:49183
name: phosphatidylcholine
alt_id: CHEBI:36705
alt_id: CHEBI:14802
def: "A glycerophosphocholine compound having O-acyl substituents at both the 1- and 2-positions of the glycerol." []
synonym: "phosphatidylcholines" RELATED [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "Phospholutein" RELATED [ChemIDplus:]
synonym: "Lecithol" RELATED [ChemIDplus:]
synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:]
synonym: "3-sn-Phosphatidylcholine" RELATED [KEGG COMPOUND:]
synonym: "phosphatidylcholine" EXACT [UniProt:]
synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:52589
name: 1-lyso-2-alkylphosphatidylcholine
def: "A glycerophosphate compound having an alkyl substituent at the 2-position of the glycerol moiety and its phosphorus acid component esterified with choline." []
synonym: "1-lyso-2-alkylphosphatidylcholines" RELATED [ChEBI:]
synonym: "C8H9NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:49183

[Term]
id: CHEBI:60428
name: dioleoyl phosphatidylcholine
def: "A phosphatidylcholine in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:]
synonym: "1,2-Dioleoyllecithin" RELATED [LIPID MAPS:]
synonym: "1,2-Oleoylphosphatidylcholine" RELATED [ChemIDplus:]
synonym: "(18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dioleoyl glycerophosphocholine" RELATED [ChemIDplus:]
synonym: "1,2-Docpc" RELATED [ChemIDplus:]
synonym: "1,2-Dioleoylglycerol-3-phosphorylcholine" RELATED [LIPID MAPS:]
synonym: "Dielaidinoyl lecithin" RELATED [ChemIDplus:]
synonym: "Dielaidoylphosphatidylcholine" RELATED [ChemIDplus:]
synonym: "1,2-Dioleoylglycerophosphocholine" RELATED [ChemIDplus:]
synonym: "PC(18:1(9Z)/18:1(9Z))[U]" RELATED [LIPID MAPS:]
synonym: "1,2-Dioleoylglyceryl-3-phosphorylcholine" RELATED [LIPID MAPS:]
synonym: "Dioleoyl lecithin" RELATED [ChemIDplus:]
synonym: "C44H85NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNKAWJBJQDLSFF-YEUCEMRASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49183

[Term]
id: CHEBI:241349
name: dimyristoylphosphatidyl choline
def: "A phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." []
synonym: "DMPC" RELATED [ChEBI:]
synonym: "dimyristoylphosphatidylcholine" RELATED [ChEBI:]
synonym: "2,3-bis(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine" RELATED [ChEBI:]
synonym: "[2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium" RELATED [ChEBI:]
synonym: "dimyristoyl-phosphatidylcholine" RELATED [ChEBI:]
synonym: "(1)-(7-myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide" RELATED [ChemIDplus:]
synonym: "2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:]
synonym: "C36H72NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CITHEXJVPOWHKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49183

[Term]
id: CHEBI:39059
name: 10-(perfluorobutyl)decyl phosphatidylcholine
def: "A phosphatidylcholine that has formula C38H59F18NO8P." []
synonym: "21,21,22,22,23,23,24,24,24-nonafluoro-4-hydroxy-N,N,N-trimethyl-7-[(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)oxy]-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H59F18NO8P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPBOVQCHVYNKK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:49183

[Term]
id: CHEBI:25841
name: 2-acyl-1-palmitoyl-sn-glycero-3-phosphocholine
is_a: CHEBI:16110
is_a: CHEBI:49183

[Term]
id: CHEBI:18899
name: 1,2-dipalmitoylphosphatidylcholine
is_a: CHEBI:25841

[Term]
id: CHEBI:16110
name: 1,2-diacyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:20200
alt_id: CHEBI:1681
alt_id: CHEBI:11753
alt_id: CHEBI:18878
alt_id: CHEBI:26029
alt_id: CHEBI:11148
alt_id: CHEBI:23660
alt_id: CHEBI:44694
alt_id: CHEBI:8128
def: "A glycerol phosphatide (phosphoglyceride, glycerophospholipid) in which the hydroxyl group of choline is esterified to the phosphate group of phosphatidic acid." []
synonym: "L-alpha-phosphatidylcholine" RELATED [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "(3-sn-phosphatidyl)choline" RELATED [CBN:]
synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lecithins" RELATED [ChemIDplus:]
synonym: "1,2-diacyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidylcholine" RELATED [KEGG COMPOUND:]
synonym: "Lecithin" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:]
synonym: "C10H19NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:49183
relationship: is_conjugate_acid_of CHEBI:57643

[Term]
id: CHEBI:15726
name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:585
alt_id: CHEBI:18988
alt_id: CHEBI:11224
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine where the 2-O-acyl group is specified as linoleoyl." []
synonym: "1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C27H50NO8PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60000
is_a: CHEBI:16110

[Term]
id: CHEBI:60475
name: 1-O-palmitoyl-2-O-[1-(14)C]-linoleoyl-sn-glycero-3-phosphocholine
def: "A 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position." []
synonym: "(7R,17Z,20Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl](9-(14)C)-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-1-palmitoyl-2-linoleyl-[1-(14)C]-phosphatidylcholine" RELATED [ChEBI:]
synonym: "C42H81NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1/i42+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLPULHDHAOZNQI-WFTBIWLKSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15726

[Term]
id: CHEBI:18989
name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholines
is_a: CHEBI:16110

[Term]
id: CHEBI:16999
name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine
alt_id: CHEBI:18987
alt_id: CHEBI:11223
alt_id: CHEBI:584
synonym: "1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C27H52NO9PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:16110
relationship: is_conjugate_acid_of CHEBI:57982

[Term]
id: CHEBI:34082
name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline
is_a: CHEBI:16110

[Term]
id: CHEBI:17848
name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:11225
alt_id: CHEBI:586
synonym: "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C27H52NO8PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:16110
relationship: is_conjugate_acid_of CHEBI:58293

[Term]
id: CHEBI:52360
name: 1,2-dioleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:52319
alt_id: CHEBI:44732
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "dioleoyllecithin" RELATED [ChEBI:]
synonym: "1,2-dioleoyl-L-alpha-phosphatidylcholine" RELATED [ChEBI:]
synonym: "1,2-Dioleoyl-L-alpha-lecithin" RELATED [LIPID MAPS:]
synonym: "DOPC" RELATED [ChEBI:]
synonym: "(7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dioleoyl phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "PC(18:1/18:1)" RELATED [LIPID MAPS:]
synonym: "1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" EXACT [PDBeChem:]
synonym: "C44H85NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNKAWJBJQDLSFF-NVKMUCNASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:59416
name: 1-hexadecanoyl-2-\{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl\}-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively." []
synonym: "2-{[(2R)-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-1-palmitoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "NBD-C12-HPC" RELATED [ChEBI:]
synonym: "2-(12-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)dodecanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "C42H75N5O11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVXAZNMRZNYTNS-PSXMRANNSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:59423
name: 1-hexadecanoyl-2-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively." []
synonym: "2-(6-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "NBD-C6-HPC" RELATED [ChEBI:]
synonym: "C6-Nbd-PC" RELATED [ChemIDplus:]
synonym: "1-Palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine" RELATED [ChemIDplus:]
synonym: "2-{[(2R)-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H63N5O11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIWWBDCNFJKLCV-SSEXGKCCSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:40265
name: 1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine
def: "The 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine." []
synonym: "1,2-dipalmitoyl-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:]
synonym: "1,2-di-O-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1,2-Dipalmitoyl-L-lecithin" RELATED [LIPID MAPS:]
synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(hexadecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dipalmitoyl-3-sn-phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "DPPC" RELATED [LIPID MAPS:]
synonym: "PC(16:0/16:0)" RELATED [LIPID MAPS:]
synonym: "Dipalmitoyl phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "C40H81NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KILNVBDSWZSGLL-KXQOOQHDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:44699
name: 1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position." []
synonym: "(7R)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatritriacontan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H91NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWHAREAUZBVBDS-VZUYHUTRSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60273
name: 1,2-dilauroyl-sn-glycero-3-phosphocholine
def: "The dilauroyl diester of phosphatidiylcholine." []
synonym: "Dilauroylphosphatidylcholine" RELATED [ChemIDplus:]
synonym: "1,2-Dilauroylphosphatidylcholine" RELATED [ChemIDplus:]
synonym: "Dilaurylphosphatidylcholine" RELATED [ChemIDplus:]
synonym: "1,2-Dilauroyl-sn-glycero-3-phosphocholine" EXACT [ChemIDplus:]
synonym: "1,2-Dlpc" RELATED [ChemIDplus:]
synonym: "Dilauroyl lecithin" RELATED [ChemIDplus:]
synonym: "C32H65NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJFVSSZAOYLHEE-SSEXGKCCSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60274
name: 1,2-dicaproyl-sn-glycero-3-phosphocholine
def: "The dicaproyl diester of phosphatidiylcholine." []
synonym: "1,2-Dicaproyl-sn-glycero-3-phosphocholine" EXACT [ChEBI:]
synonym: "1,2-Dicaproylphosphatidylcholine" RELATED [ChEBI:]
synonym: "Dicaproylphosphatidylcholine" RELATED [ChEBI:]
synonym: "C20H41NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVZARZBAWHITHR-GOSISDBHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60320
name: 1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and epoxyisoprostanoyl groups at the 1- and 2-positions respectively." []
synonym: "(7R)-7-{[(5R,6R,7E,14Z)-1,9-dioxo-5,6-epoxyprosta-7,10,14-trien-1-yl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEIPC" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-epoxyisoprostane-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "C44H77NO10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\\C=C1/[C@@H](C\\C=C/CCCCC)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37-,38+,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLDAKUMQNLOERP-XHZZSHSUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60319
name: 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively." []
synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-palmitoyl-2-(5-oxovaleryl)-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "POVPC" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-(5-oxopentanoyl)-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "C29H57NO9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKIDALSACBQVTN-HHHXNRCGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60378
name: 1-O-palmitoyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and arachidonoyl groups at the 1- and 2-positions respectively." []
synonym: "PAPC" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-O-hexadecanoyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "Lecithin" RELATED [ChEBI:]
synonym: "1-Palmitoyl-2-arachidonyl-gpc" RELATED [ChemIDplus:]
synonym: "Phosphatidylcholine(16:0/20:4w6)" RELATED [ChEBI:]
synonym: "PC(36:4)" RELATED [ChEBI:]
synonym: "PC[16:0/20:4(5Z,8Z,11Z,14Z)]" RELATED [LIPID MAPS:]
synonym: "1-Palmitoyl-2-arachidonyl-phosphatidylcholine" RELATED [ChemIDplus:]
synonym: "(7R,13Z,16Z,19Z,22Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22-tetraen-1-aminium 4-oxide Z" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H81NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIZPXYDJLKNOIY-JXPKJXOSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60474
name: 1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine
def: "The 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position." []
synonym: "(7R)-7-[(1-(14)C)hexadecanoyloxy]-4-hydroxy-N,N,N-trimethyl-10-oxo(10-(14)C)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-dipalmitoyl-[1-(14)C]-phosphatidylcholine" RELATED [ChEBI:]
synonym: "C40H81NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/i39+2,40+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KILNVBDSWZSGLL-WYTZSWIOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60653
name: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively." []
synonym: "L-alpha-1-stearoyl-2-oleoyl lecithin" RELATED [LIPID MAPS:]
synonym: "PC(18:0/18:1(9Z))" RELATED [LIPID MAPS:]
synonym: "1-O-stearoyl-2-O-oleoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:]
synonym: "SOPC" RELATED [LIPID MAPS:]
synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-1-stearoyl-2-oleoylphosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "1-octadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "PC(18:0/18:1)" RELATED [LIPID MAPS:]
synonym: "C44H87NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/p+1/b23-21-/t42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATHVAWFAEPLPPQ-VRDBWYNSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:60657
name: 1,2-di-O-arachidonoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl." []
synonym: "PC(20:4/20:4)" RELATED [LIPID MAPS:]
synonym: "1,2-Diarachidonoyl-glycero-3-phosphocholine" RELATED [ChemIDplus:]
synonym: "Diarachidonoylphosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "DAPC" RELATED [ChemIDplus:]
synonym: "(7R,14Z,17Z,20Z,23Z)-4-hydroxy-7-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonacosa-14,17,20,23-tetraen-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-diarachidonoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1,2-Diarachidonylphosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "Diarachidonyl lecithin" RELATED [LIPID MAPS:]
synonym: "Diarachidonyl phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "1,2-Diarachidonyl-L-alpha-glycerophosphorylcholine" RELATED [LIPID MAPS:]
synonym: "PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))" RELATED [LIPID MAPS:]
synonym: "1,2-Diarachidyl-3-phosphatidylcholine" RELATED [ChemIDplus:]
synonym: "1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:]
synonym: "C48H81NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZLVZIFMYXDKCN-QJWFYWCHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:61042
name: 1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-phosphocholine
alt_id: CHEBI:61823
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 9-oxononanoyl groups at the 1- and 2-positions respectively." []
synonym: "1-hexadecanoyl-2-(9'-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:]
synonym: "PoxnoPC" RELATED [ChEBI:]
synonym: "1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "1-hexadecanoyl-2-(9-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-(9'-oxononanoyl)-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-(9'-oxononanoyl)glycerophosphocholine" RELATED [ChEBI:]
synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(9-oxononanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PONPC" RELATED [ChEBI:]
synonym: "1-O-palmitoyl-2-O-(9'-oxononanoyl)-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "C33H64NO9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPTNNIINSOQWCE-WJOKGBTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:61043
name: 1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having caproyl and 5-oxovaleryl groups at the 1- and 2-positions respectively." []
synonym: "1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6OVPC" RELATED [ChEBI:]
synonym: "C19H37NO9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H36NO9P/c1-5-6-7-10-18(22)26-15-17(29-19(23)11-8-9-13-21)16-28-30(24,25)27-14-12-20(2,3)4/h13,17H,5-12,14-16H2,1-4H3/p+1/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASQYHCJCDUDTTH-QGZVFWFLSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:61817
name: 2-O-azelaoyl-1-O-palmitoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively." []
synonym: "PazePC" RELATED [ChEBI:]
synonym: "(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "16:0-09:0(ALDO)PC" RELATED [ChEBI:]
synonym: "1-O-palmitoyl-2-O-azelaoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "16:0-09:0(ALDO)phosphocholine" RELATED [ChEBI:]
synonym: "C33H64NO10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHQQYDSARXURNG-SSEXGKCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:61822
name: 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively." []
synonym: "(2R)-2-[(4-carboxybutanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGPC" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-O-palmitoyl-2-O-glutaroyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-glutaryl-glycerophosphocholine" RELATED [ChEBI:]
synonym: "2-O-glutaryl-1-O-palmitoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-palmitoyl-2-glutaroyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-O-palmitoyl-2-O-glutaryl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "C29H56NO10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDZVJFRXJAUXPP-AREMUKBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:45240
name: 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." []
synonym: "DMPC" RELATED [ChEBI:]
synonym: "dimyristoylphosphatidylcholine" RELATED [ChEBI:]
synonym: "1,2-Dimyristoyl-L-3-phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphocholine" RELATED [LIPID MAPS:]
synonym: "1,2-Dimyristoylphosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "Dimyristoyl phosphatidylcholine" RELATED [LIPID MAPS:]
synonym: "(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-di-O-tetradecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "PC(14:0/14:0)" RELATED [LIPID MAPS:]
synonym: "1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" RELATED [PDBeChem:]
synonym: "1,2-dimyristoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "C36H72NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CITHEXJVPOWHKC-UUWRZZSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16110

[Term]
id: CHEBI:27629
name: 2-acyl-1-linoleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:6481
alt_id: CHEBI:25050
is_a: CHEBI:16110

[Term]
id: CHEBI:28633
name: 2-acyl-1-oleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:7746
alt_id: CHEBI:25669
is_a: CHEBI:16110

[Term]
id: CHEBI:17810
name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:18999
alt_id: CHEBI:8257
alt_id: CHEBI:58281
alt_id: CHEBI:19001
alt_id: CHEBI:52586
alt_id: CHEBI:14843
alt_id: CHEBI:11233
def: "A glycero-3-phosphocholine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." []
synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "Choline plasmalogen" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenyl-2-acylglycerophosphocholine" RELATED [KEGG COMPOUND:]
synonym: "Plasmenylcholine" RELATED [KEGG COMPOUND:]
synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:]
synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "C11H20NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C=C\\[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36313
is_a: CHEBI:36314

[Term]
id: CHEBI:34110
name: 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine
def: "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine that has formula C40H79NO7P." []
synonym: "(7R,17Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-{[(1Z)-tetradec-1-en-1-yloxy]methyl}-3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C40H79NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-/t39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDELFBJJHZJURR-JDTLOSAXSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17810

[Term]
id: CHEBI:55397
name: L-alpha-glycerophosphocholine
def: "Compound composed of glycerol forming a phosphoester bond between the hydroxy group at position 1 and a phosphocholine group." []
synonym: "Cholini glycerophosphas" RELATED [ChemIDplus:]
synonym: "Glycerophosphate de choline" RELATED [ChemIDplus:]
synonym: "alfoscerate de choline" RELATED INN [ChemIDplus:]
synonym: "Glycerophosphocholine" RELATED [ChemIDplus:]
synonym: "Choline glycerophosphate" RELATED [ChemIDplus:]
synonym: "cholini alfosceras" RELATED INN [ChemIDplus:]
synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:]
synonym: "Glicerofosfato de colina" RELATED [ChemIDplus:]
synonym: "(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "choline alfoscerate" RELATED INN [ChemIDplus:]
synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:]
synonym: "alfoscerato de colina" RELATED INN [ChemIDplus:]
synonym: "Glycerophosphorylcholine" RELATED [ChemIDplus:]
synonym: "sn-Glycero-3-phosphocholine" RELATED [ChemIDplus:]
synonym: "C8H20NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:60479
name: lysophosphatidylcholine
def: "A compound resulting from partial hydrolysis of a phosphatidylcholine which removes one of the fatty acid groups." []
synonym: "lysophosphatidylcholines" RELATED [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:11230
name: 1-O-acylglycerophosphocholine
alt_id: CHEBI:53029
def: "A glycerophosphocholine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." []
synonym: "1-O-acylglycerophosphocholines" RELATED [ChEBI:]
synonym: "1-acylglycerophosphocholine" RELATED [UniProt:]
synonym: "lysophosphatidylcholine" RELATED [ChEBI:]
synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:60479

[Term]
id: CHEBI:28733
name: 1-linoleoylglycerophosphocholine
alt_id: CHEBI:19057
alt_id: CHEBI:637
is_a: CHEBI:11230

[Term]
id: CHEBI:17504
name: 1-O-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:591
alt_id: CHEBI:11605
alt_id: CHEBI:52561
alt_id: CHEBI:11606
alt_id: CHEBI:17896
alt_id: CHEBI:587
alt_id: CHEBI:11226
alt_id: CHEBI:18996
alt_id: CHEBI:18991
synonym: "1-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "LPC" RELATED [SUBMITTER:]
synonym: "1-acyl-2-lyso-phosphatidylcholine" RELATED [SUBMITTER:]
synonym: "2-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycerol-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "2-Lysolecithin" RELATED [KEGG COMPOUND:]
synonym: "alpha-Acylglycerophosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:11230
relationship: is_conjugate_acid_of CHEBI:58168

[Term]
id: CHEBI:28468
name: 1-O-palmitoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:665
alt_id: CHEBI:19080
def: "An sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position" []
synonym: "1-palmitoyl-2-lyso-sn-glycero-3-PC" RELATED [ChEBI:]
synonym: "(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Palmitoylglycerophosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Palmitoyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "C24H51NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASWBNKHCZGQVJV-HSZRJFAPSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17504

[Term]
id: CHEBI:11502
name: 2-acylglycerophosphocholine
def: "A glycerophosphocholine having an unspecified acyl group attached at the 2-position." []
synonym: "2-acylglycerophosphocholines" RELATED [ChEBI:]
synonym: "LPC" RELATED [ChEBI:]
synonym: "2-acylglycerophosphocholine" EXACT [UniProt:]
synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:60479

[Term]
id: CHEBI:16728
name: 2-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:11499
alt_id: CHEBI:20100
alt_id: CHEBI:989
alt_id: CHEBI:984
alt_id: CHEBI:1570
alt_id: CHEBI:19443
alt_id: CHEBI:17487
alt_id: CHEBI:11844
alt_id: CHEBI:19437
def: "An sn-glycero-3-phosphocholine having an unspecified acyl group attached at the 2-position." []
synonym: "LPC" RELATED [ChEBI:]
synonym: "2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:]
synonym: "l-alpha-lysophosphatidylcholine" RELATED [ChEBI:]
synonym: "2-Acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:]
synonym: "2-Acylglycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "1-Lysolecithin" RELATED [KEGG COMPOUND:]
synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:11502
relationship: is_conjugate_acid_of CHEBI:57875

[Term]
id: CHEBI:18132
name: phosphocholine
alt_id: CHEBI:13986
alt_id: CHEBI:23214
alt_id: CHEBI:12720
alt_id: CHEBI:44707
alt_id: CHEBI:3667
def: "The phosphate of choline; and the parent compound of the phosphocholine family." []
synonym: "ChoP" RELATED [ChEBI:]
synonym: "Trimethyl(2-(phosphonooxy)ethyl)ammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phosphocholine" RELATED [ChEBI:]
synonym: "PHOSPHOCHOLINE" EXACT [PDBeChem:]
synonym: "O-Phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "Phosphorylcholine" RELATED [KEGG COMPOUND:]
synonym: "Phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Choline phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H15NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700
relationship: is_conjugate_acid_of CHEBI:295975

[Term]
id: CHEBI:55395
name: phosphocholine group
def: "The monodehydrogenated form of phosphocholine; the inorganic hapten formed from phosphocholine in hapten-protein conjugates." []
synonym: "{hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphocholine" RELATED [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "PC group" RELATED [ChEBI:]
synonym: "phosphocholine group" EXACT [ChEBI:]
synonym: "C5H14NO4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:16436
name: CDP-choline
alt_id: CHEBI:3268
alt_id: CHEBI:20867
alt_id: CHEBI:41440
alt_id: CHEBI:13268
def: "A nucleotide-(amino alcohol)s that has formula C14H26N4O11P2." []
synonym: "CDP-colina" RELATED [ChemIDplus:]
synonym: "citicolina" RELATED INN [ChemIDplus:]
synonym: "citicolinum" RELATED INN [ChemIDplus:]
synonym: "citidin difosfato de colina" RELATED [ChemIDplus:]
synonym: "cytidine 5'-(cholinyl pyrophosphate)" RELATED [ChemIDplus:]
synonym: "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-(choline diphosphate)" RELATED [ChemIDplus:]
synonym: "cytidine 5'-diphosphoric choline" RELATED [ChemIDplus:]
synonym: "Cytidindiphosphocholin" RELATED [ChemIDplus:]
synonym: "Cytidine 5'-diphosphocholine" RELATED [KEGG COMPOUND:]
synonym: "Citicoline" RELATED [KEGG COMPOUND:]
synonym: "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:]
synonym: "C14H26N4O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:49086
is_a: CHEBI:25604

[Term]
id: CHEBI:4753
name: ecothiopate
def: "The phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate." []
synonym: "(2-diethoxyphosphinylthioethyl)trimethylammonium" RELATED [ChEBI:]
synonym: "Echothiophate" RELATED [KEGG COMPOUND:]
synonym: "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ecothiopatum" RELATED INN [ChEBI:]
synonym: "ecothiopate" RELATED INN [ChEBI:]
synonym: "C9H23NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=O)(OCC)SCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:36700
is_a: CHEBI:35267

[Term]
id: CHEBI:17689
name: sphingosylphosphocholine
alt_id: CHEBI:26744
alt_id: CHEBI:9226
alt_id: CHEBI:15103
def: "A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." []
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sphingosylphosphocholine betaine" RELATED [ChEBI:]
synonym: "sphingosylphosphorylcholine" RELATED [ChEBI:]
synonym: "C23H49N2O5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:52897
is_a: CHEBI:35284

[Term]
id: CHEBI:62490
name: N-acyl-sphingosylphosphocholine
def: "Any carboxamide derived from sphingosylphosphocholine by acylation of the primary amino group." []
synonym: "N-acylsphingosylphosphocholine" RELATED [ChEBI:]
synonym: "N-acyl-sphingosylphosphorylcholine" RELATED [ChEBI:]
synonym: "Sphingomyelin" RELATED [KEGG COMPOUND:]
synonym: "N-acyl-sphingosylphosphorylcholines" RELATED [ChEBI:]
synonym: "N-acyl-sphingosylphosphocholines" RELATED [ChEBI:]
synonym: "sphingomyelins" RELATED [ChEBI:]
synonym: "C24H48N2O6PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:36700
is_a: CHEBI:37622

[Term]
id: CHEBI:52897
name: sphingosylphosphocholine acid
def: "A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." []
synonym: "2-{[{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "sphingosylphosphocholine" RELATED [ChEBI:]
synonym: "sphingosylphosphocholine acid" EXACT [ChEBI:]
synonym: "Sphingosyl-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "sphingosylphosphocholine" RELATED [UniProt:]
synonym: "Sphing-4-enine-1-phosphocholine" RELATED [LIPID MAPS:]
synonym: "C23H50N2O5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786
is_a: CHEBI:35267
is_a: CHEBI:36700
relationship: is_conjugate_acid_of CHEBI:17689

[Term]
id: CHEBI:55394
name: p-nitrophenylphosphocholine
alt_id: CHEBI:59133
alt_id: CHEBI:44449
def: "The 4-nitrophenyl ester of choline phosphate." []
synonym: "nitrophenylphosphocholine" RELATED [ChEBI:]
synonym: "4-nitrophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "NPPC" RELATED [ChEBI:]
synonym: "2-{[hydroxy(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "O-(4-nitrophenylphosphoryl)choline" RELATED [ChEBI:]
synonym: "p-nitrophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "4-nitrophenyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphocholine 4-nitrophenyl ester" RELATED [ChEBI:]
synonym: "NPCC" RELATED [ChEBI:]
synonym: "C11H18N2O6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAIXASFEPQPICN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700

[Term]
id: CHEBI:59317
name: N-acetyl-D-galactosamine-6-phosphocholine
def: "A galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position." []
synonym: "GalNAc-ChoP" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-{hydroxy[2-(trimethylazaniumyl)ethoxy]phosphoryl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H28N2O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGSHXNQBJVLXRV-HENWMNBSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700
is_a: CHEBI:20960

[Term]
id: CHEBI:60602
name: 4-diazoniophenylphosphorylcholine
def: "A phosphocholine carrying an O-(4-diazoniophenyl) substituent." []
synonym: "para-diazoniophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "(2-{[(4-diazoniophenoxy)(hydroxy)phosphoryl]oxy}ethyl)(trimethyl)aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "azophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "diazoniophenylphosphorylcholine" RELATED [ChEBI:]
synonym: "C11H18N3O4P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N3O4P/c1-14(2,3)8-9-17-19(15,16)18-11-6-4-10(13-12)5-7-11/h4-7H,8-9H2,1-3H3/q+1/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEVTZHDPJUCYQT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53507
is_a: CHEBI:36700

[Term]
id: CHEBI:61718
name: p-aminophenylphosphocholine
def: "A phosphocholine that is the 4-aminophenyl ester of choline phosphate." []
synonym: "p-Aminophenylphosphorylcholine" RELATED [ChemIDplus:]
synonym: "4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminophenylphosphorylcholine" RELATED [ChemIDplus:]
synonym: "APPC" RELATED [ChEBI:]
synonym: "4-aminophenylphosphocholine" RELATED [ChEBI:]
synonym: "4-aminophenyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:]
synonym: "PAPPC" RELATED [ChemIDplus:]
synonym: "C11H19N2O4P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)Oc1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBUYBNIDQXQZSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700

[Term]
id: CHEBI:61809
name: 6-(O-phosphocholine)oxyhexanoic acid
def: "A phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage." []
synonym: "6-(O-phosphorylcholine)hydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "6-(O-phosphorylcholine)hydroxycaproic acid" RELATED [ChEBI:]
synonym: "6-(phosphocholine)oxycaproic acid" RELATED [ChEBI:]
synonym: "6-phosphocholinehexanoic acid" RELATED [ChEBI:]
synonym: "6-(O-phosphocholine)hydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "2-({[(5-carboxypentyl)oxy](hydroxy)phosphoryl}oxy)-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H25NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36700
relationship: is_conjugate_acid_of CHEBI:61811
relationship: is_conjugate_acid_of CHEBI:61810

[Term]
id: CHEBI:61810
name: 6-(O-phosphocholine)oxyhexanoate
def: "An ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid." []
synonym: "6-(O-phosphocholine)hydroxyhexanoate" RELATED [ChEBI:]
synonym: "6-(O-phosphorylcholine)hydroxyhexanoate betaine" RELATED [ChEBI:]
synonym: "6-hydroxy-2,2-dimethyl-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(O-phosphorylcholine)oxycaproate" RELATED [ChEBI:]
synonym: "C11H24NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:61809
relationship: is_conjugate_acid_of CHEBI:61812

[Term]
id: CHEBI:61811
name: 6-(O-phosphocholine)oxyhexanoic acid betaine
def: "An ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid." []
synonym: "6-(O-phosphorylcholine)hydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "5-carboxypentyl 2-(trimethylammonio)ethyl phosphate" RELATED [IUPAC:]
synonym: "6-(phosphocholine)oxycaproic acid" RELATED [ChEBI:]
synonym: "5-carboxypentyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H24NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:61809
relationship: is_conjugate_acid_of CHEBI:61812

[Term]
id: CHEBI:17636
name: sphingomyelin
alt_id: CHEBI:15101
alt_id: CHEBI:26740
alt_id: CHEBI:9223
def: "Any of a class of phospholipids in which the amino group of sphingosine is in amide linkage with one of several fatty acids, while the terminal hydroxy group of sphingosine is esterified to phosphorylcholine." []
synonym: "ceramide phosphocholine" RELATED [ChEBI:]
synonym: "N-acyl-4-sphingenyl-1-O-phosphorylcholines" RELATED [ChEBI:]
synonym: "sphingomyelins" RELATED [ChEBI:]
synonym: "Sphingomyelin" EXACT [KEGG COMPOUND:]
synonym: "C24H49N2O6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35786
is_a: CHEBI:23217
is_a: CHEBI:17761
relationship: is_conjugate_acid_of CHEBI:58216

[Term]
id: CHEBI:38322
name: oxotremorine M
def: "A quaternary ammonium ion that has formula C11H19N2O." []
synonym: "N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxotremorine-M" RELATED [ChEBI:]
synonym: "C11H19N2O" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC#CCN1CCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CANZROMYQDHYHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:38275

[Term]
id: CHEBI:1941
name: 4-(trimethylammonio)butanoic acid
def: "A quaternary ammonium ion that has formula C7H16NO2." []
synonym: "3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Trimethylammoniobutanoate" RELATED [KEGG COMPOUND:]
synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16244
is_a: CHEBI:35267

[Term]
id: CHEBI:61517
name: gamma-butyrobetainyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid." []
synonym: "gamma-butyrobetainyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-trimethylammoniobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-trimethylammoniobutanoyl-CoA" RELATED [ChEBI:]
synonym: "C28H50N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMRRBGWSPTAEJ-SVHODSNWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:61513
is_a: CHEBI:35267

[Term]
id: CHEBI:48867
name: 4-(trimethylammonio)but-2-enoic acid
def: "A quaternary ammonium ion that has formula C7H14NO2." []
synonym: "3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C[N+](C)(C)C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: is_conjugate_acid_of CHEBI:11946

[Term]
id: CHEBI:1774
name: (E)-4-(trimethylammonio)but-2-enoic acid
def: "A 4-(trimethylammonio)but-2-enoic acid that has formula C7H14NO2." []
synonym: "(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Trimethylammonio)but-2-enoate" RELATED [KEGG COMPOUND:]
synonym: "C7H14NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48867
relationship: is_conjugate_acid_of CHEBI:17237

[Term]
id: CHEBI:61123
name: (E)-4-(trimethylammonio)but-2-enoyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid." []
synonym: "crotonobetainyl-coenzyme A" RELATED [ChEBI:]
synonym: "crotonobetainyl-CoA" RELATED [ChEBI:]
synonym: "(E)-4-(trimethylammonio)but-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C28H48N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAUPBDVHJXXZGW-HXPULJKESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:60933

[Term]
id: CHEBI:6804
name: methacholine
def: "Charged quarternary amine. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis." []
synonym: "Acetyl-beta-methylcholine" RELATED [KEGG COMPOUND:]
synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "MCh" RELATED [ChEBI:]
synonym: "Acetylmethylcholine" RELATED [ChemIDplus:]
synonym: "Methacholine" EXACT [KEGG COMPOUND:]
synonym: "C8H18NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:47622

[Term]
id: CHEBI:41934
name: decamethonium
alt_id: CHEBI:4346
alt_id: CHEBI:41930
def: "A depolarising muscle relaxant whose structure comprises a decane 1,10-diamine core in which each amino group carries three methyl substituents." []
synonym: "decamethylenebis(trimethylammonium)" RELATED [ChemIDplus:]
synonym: "N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium" RELATED [ChemIDplus:]
synonym: "Decamethonium" EXACT [KEGG COMPOUND:]
synonym: "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "DECAMETHONIUM ION" RELATED [PDBeChem:]
synonym: "C16H38N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: has_parent_hydride CHEBI:41808

[Term]
id: CHEBI:9701
name: tridihexethyl
def: "A tertiary alcohol that has formula C21H36NO." []
synonym: "Tridihexethyl" EXACT [KEGG COMPOUND:]
synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propethonum" RELATED [ChemIDplus:]
synonym: "C21H36NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:35267

[Term]
id: CHEBI:3424
name: carnitinium
def: "A 3-hydroxy monocarboxylic acid that has formula C7H16NO3." []
synonym: "3-hydroxy-4-(trimethylammonio)butanoic acid" RELATED [ChEBI:]
synonym: "Carnitine" RELATED [KEGG COMPOUND:]
synonym: "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17126
is_a: CHEBI:35969
is_a: CHEBI:35267

[Term]
id: CHEBI:39547
name: (R)-carnitinium
def: "A carnitinium that has formula C7H16NO3." []
synonym: "CARNITINE" RELATED [PDBeChem:]
synonym: "(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16NO3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3424
relationship: is_conjugate_acid_of CHEBI:16347

[Term]
id: CHEBI:15960
name: O-acetylcarnitinium
alt_id: CHEBI:21936
alt_id: CHEBI:7669
alt_id: CHEBI:12711
def: "A quaternary ammonium ion that has formula C9H18NO4." []
synonym: "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Acetylcarnitine" RELATED [KEGG COMPOUND:]
synonym: "O-Acetyl-L-carnitine" RELATED [KEGG COMPOUND:]
synonym: "C9H18NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: is_conjugate_acid_of CHEBI:57589

[Term]
id: CHEBI:51453
name: (S)-carnitinium
def: "A carnitinium that has formula C7H16NO3." []
synonym: "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16NO3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3424
relationship: is_conjugate_acid_of CHEBI:11060

[Term]
id: CHEBI:44394
name: m-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene
synonym: "C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGVDBJQLTHWAJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:45825
name: tetrabutylammonium
def: "A quaternary ammonium ion that has formula C16H36N." []
synonym: "N,N,N-tributylbutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TETRABUTYLAMMONIUM ION" RELATED [PDBeChem:]
synonym: "C16H36N" RELATED FORMULA [ChEBI:]
synonym: "CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZLFLBLQUQXARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:52850
name: FM 1-43(2+)
def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position." []
synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H49N3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKZXHSSXTVFTDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:50334
is_a: CHEBI:32876

[Term]
id: CHEBI:52856
name: FM 4-64(2+)
def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position." []
synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H53N3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGVVSBSPWPPLRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:50334
is_a: CHEBI:35267

[Term]
id: CHEBI:52863
name: JOJO-1(4+)
def: "The tetracation of JOJO-1 dye." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "JOJO-1 tetracation" RELATED [ChEBI:]
synonym: "C47H56N8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OODIVTSMHJGECZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:52867
name: LoLo-1(4+)
def: "The tetracation of LoLo-1 dye." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LoLo-1 tetracation" RELATED [ChEBI:]
synonym: "C47H54Br2N8S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H54Br2N8S2/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWVCJXATUHGZNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:52885
name: Po-Pro-1(2+)
def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents." []
synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po-Pro-1 cation" RELATED [ChEBI:]
synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXLBFMWXLNAYSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:35267
is_a: CHEBI:52841
is_a: CHEBI:50334

[Term]
id: CHEBI:52886
name: Po-Pro-3(2+)
def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end." []
synonym: "Po-Pro-3 cation" RELATED [ChEBI:]
synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3O/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4/h5-7,9-14,16-17H,8,15,18H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRNFZNDMEONWJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:52841
is_a: CHEBI:35267
is_a: CHEBI:37960

[Term]
id: CHEBI:52887
name: PoPo-1(4+)
def: "The tetracation of PoPo-1 dye." []
synonym: "PoPo-1 cation" RELATED [ChEBI:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]pyridinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H54N6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLFSBGOOTKQELE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:35267
is_a: CHEBI:52841
is_a: CHEBI:50334

[Term]
id: CHEBI:52888
name: PoPo-3(4+)
def: "The tetracation of PoPo-1 dye." []
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PoPo-3 cation" RELATED [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H58N6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLTZZOSPGYEHBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:52841
is_a: CHEBI:35267
is_a: CHEBI:37960

[Term]
id: CHEBI:51246
name: propidium
alt_id: CHEBI:45031
alt_id: CHEBI:51242
def: "A phenanthridine that has formula C27H34N4." []
synonym: "3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM" RELATED [PDBeChem:]
synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium" RELATED [ChemIDplus:]
synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H34N4" RELATED FORMULA [ChEBI:]
synonym: "CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDWVWKDAWBGPDN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:51245

[Term]
id: CHEBI:52929
name: ToTo-1(4+)
def: "The tetracation of ToTo-1 dye." []
synonym: "ToTo-1 tetracation" RELATED [ChEBI:]
synonym: "ToTo-1 cation" RELATED [ChEBI:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H58N6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUIOCPBCVXVVMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52837
is_a: CHEBI:52838
is_a: CHEBI:37960
is_a: CHEBI:35267

[Term]
id: CHEBI:52936
name: Yo-Pro-1(2+)
def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." []
synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Yo-Pro-1 dication" RELATED [ChEBI:]
synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Yo-Pro-1 cation" RELATED [ChEBI:]
synonym: "C24H29N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWBLAOWJYNNBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:35267
is_a: CHEBI:52841
is_a: CHEBI:52837

[Term]
id: CHEBI:52946
name: Yo-Pro-3(2+)
def: "An unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." []
synonym: "Yo-Pro-3 dication" RELATED [ChEBI:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Yo-Pro-3 cation" RELATED [ChEBI:]
synonym: "C26H31N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIYYUKBHTPHYQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52837
is_a: CHEBI:52841
is_a: CHEBI:35267
is_a: CHEBI:37960

[Term]
id: CHEBI:52947
name: YoYo-1(4+)
def: "The tetracation of YoYo-1 dye." []
synonym: "YoYo-1 cation" RELATED [ChEBI:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "YoYo-1 tetracation" RELATED [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H58N6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVBLAWIIVRQTOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:35267
is_a: CHEBI:52841
is_a: CHEBI:52837

[Term]
id: CHEBI:9939
name: vecuronium
def: "A 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents." []
synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H57N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35509
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35267
is_a: CHEBI:36835

[Term]
id: CHEBI:8884
name: rocuronium
alt_id: CHEBI:340257
def: "A 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." []
synonym: "(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H53N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35509
is_a: CHEBI:36835
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35267

[Term]
id: CHEBI:39561
name: cetyltrimethylammonium ion
def: "A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups." []
synonym: "Hexadecyltrimethylammonium" RELATED [ChemIDplus:]
synonym: "Cetyltrimethylammonium cation" RELATED [ChemIDplus:]
synonym: "Trimethylhexadecylammonium" RELATED [ChemIDplus:]
synonym: "cetyltrimethylammonium" RELATED [ChEBI:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium" RELATED [ChemIDplus:]
synonym: "CETYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:]
synonym: "Cetrimonium" RELATED [ChemIDplus:]
synonym: "Hexadecyltrimethylammonium ion" RELATED [ChemIDplus:]
synonym: "trimethylhexadecylammonium ion" RELATED [ChEBI:]
synonym: "N,N,N-trimethylhexadecan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H42N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGQACBPNDBWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:2627
name: ambenonium
def: "A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens." []
synonym: "Ambenonium Base" RELATED [ChemIDplus:]
synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ambenonum" RELATED [ChemIDplus:]
synonym: "Ambenonium" EXACT [KEGG COMPOUND:]
synonym: "C28H42Cl2N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:36683

[Term]
id: CHEBI:55319
name: tetrapropylammonium
def: "A quarternary ammonium cation with four propyl substituents around the central nitrogen." []
synonym: "N,N,N-tripropyl-1-propanaminium" RELATED [ChemIDplus:]
synonym: "N,N,N-tripropylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrapropylamine" RELATED [ChemIDplus:]
synonym: "C12H28N" RELATED FORMULA [ChEBI:]
synonym: "CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSBSFAARYOCBHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:271685
name: ethyltrimethylammonium
def: "A quarternary ammonium cation having one ethyl and three methyl substituents around the central nitrogen." []
synonym: "TMEA" RELATED [ChEBI:]
synonym: "ethyltrimethylammonium ion" RELATED [ChEBI:]
synonym: "ethyltrimethylammonium" EXACT [ChEBI:]
synonym: "Ethyltrimethylammonium" EXACT [ChemIDplus:]
synonym: "Trimethylethylammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyltrimethylammonium cation" RELATED [ChEBI:]
synonym: "C5H14N" RELATED FORMULA [ChEBI:]
synonym: "CC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOMFVLRTMZWACQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:55321
name: octyltrimethylammonium ion
def: "A quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen." []
synonym: "octyltrimethylammonium cation" RELATED [ChEBI:]
synonym: "Trimethyloctylammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyloctan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethyl-1-octanaminium" RELATED [ChemIDplus:]
synonym: "octyltrimethylammonium" RELATED [ChEBI:]
synonym: "C11H26N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTKPDYSCAPSXIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:55325
name: decyltrimethylammonium ion
def: "A quarternary ammonium cation having one decyl and three methyl substituents around the central nitrogen." []
synonym: "N,N,N-trimethyldecan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethyl-1-decanaminium" RELATED [ChemIDplus:]
synonym: "Decyltrimethylammonium" RELATED [ChemIDplus:]
synonym: "Trimethyldecylammonium" RELATED [ChemIDplus:]
synonym: "C13H30N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKMJXTWHATWGNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:2914
name: atracurium
alt_id: CHEBI:406485
alt_id: CHEBI:340391
def: "A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups." []
synonym: "Atracurium" EXACT [KEGG COMPOUND:]
synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATRACURIUM" EXACT [ChEMBL:]
synonym: "1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium" RELATED [ChEMBL:]
synonym: "C53H72N2O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:51307

[Term]
id: CHEBI:59068
name: penotonium cation
def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." []
synonym: "penotonium ion" RELATED [ChEBI:]
synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H32NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32NO2/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22H,4-6,17-19H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVDHXXNKOQAGFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:3172
name: bretylium
def: "A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." []
synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium" RELATED [ChEBI:]
synonym: "(2-bromobenzyl)ethyldimethylaminium" RELATED [ChEBI:]
synonym: "N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium" RELATED [ChEBI:]
synonym: "C11H17BrN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:3084
name: bethanechol
alt_id: CHEBI:506520
def: "The carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention." []
synonym: "amidopropyldimethylbetaine" RELATED [ChemIDplus:]
synonym: "carbamoyl-beta-methylcholine" RELATED [ChemIDplus:]
synonym: "(2-hydroxypropyl)trimethylammonium carbamate" RELATED [ChemIDplus:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamyl-beta-methylcholine" RELATED [ChemIDplus:]
synonym: "Bethanechol" EXACT [KEGG COMPOUND:]
synonym: "2-carbamoyloxypropyl-trimethylazanium" RELATED [DrugBank:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" RELATED [ChEMBL:]
synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:23003

[Term]
id: CHEBI:59260
name: (R)-bethanechol
def: "The (R)-enantiomer of bethanechol." []
synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-carbamoyl-beta-methylcholine" RELATED [ChEBI:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3084

[Term]
id: CHEBI:59261
name: (S)-bethanechol
def: "The (S)-enantiomer of bethanechol." []
synonym: "(S)-carbamoyl-beta-methylcholine" RELATED [ChEBI:]
synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3084

[Term]
id: CHEBI:44470
name: N,N,N-trimethyl-N-(4-oxopentyl)ammonium
alt_id: CHEBI:41468
alt_id: CHEBI:327279
alt_id: CHEBI:44467
def: "A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl." []
synonym: "5-Trimethylammonio-2-pentanone" RELATED [ChemIDplus:]
synonym: "KPTMA" RELATED [ChemIDplus:]
synonym: "Trimethyl(4-oxopentyl)ammonium" RELATED [ChemIDplus:]
synonym: "5-Tmap" RELATED [ChemIDplus:]
synonym: "Ketopentyltrimethylammonium" RELATED [ChemIDplus:]
synonym: "N,N,N-trimethyl-4-oxopentan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM" RELATED [PDBeChem:]
synonym: "Trimethyl-(4-oxo-pentyl)-ammonium" RELATED [ChEMBL:]
synonym: "C8H18NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKCYTFTWLWVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:3743
name: clidinium
alt_id: CHEBI:126351
def: "The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." []
synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-1-methylquinuclidinium benzilate ester" RELATED [ChemIDplus:]
synonym: "Clidinium" EXACT [KEGG COMPOUND:]
synonym: "N-methyl quinuclidinyl benzilate" RELATED [ChemIDplus:]
synonym: "3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane" RELATED [ChEMBL:]
synonym: "CLIDINIUM" EXACT [ChEMBL:]
synonym: "C22H26NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:33308
is_a: CHEBI:25697

[Term]
id: CHEBI:59719
name: demarcarium
def: "The bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane." []
synonym: "3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H52N4O4" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWZVPVOZTJJMNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:23003

[Term]
id: CHEBI:57580
name: diphthamide zwitterion
def: "A zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group." []
synonym: "(2S)-3-{2-[(3R)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-4-yl}-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOOBQHKMWYGHCE-VHSXEESVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:4706
name: doxacurium
def: "A mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium], all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, the chloride salt is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care." []
synonym: "Doxacurium" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:]
synonym: "C56H78N2O16" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35267
is_a: CHEBI:51307

[Term]
id: CHEBI:59818
name: meso-doxacurium
def: "The (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings." []
synonym: "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,1'S,2'R)-doxacurium" RELATED [ChEBI:]
synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBLRQXKSCRCLBZ-IYQFLEDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:51307

[Term]
id: CHEBI:59820
name: (1R,2S,1'R,2'S)-doxacurium
def: "The (1R,2S,1'R,2'S)-diastereoisomer of doxacurium." []
synonym: "(1R,2S,1'R,2'S)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:]
synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBLRQXKSCRCLBZ-YVQAASCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:51307

[Term]
id: CHEBI:59822
name: (1S,2R,1'S,2'R)-doxacurium
def: "The (1S,2R,1'S,2'R)-diastereoisomer of doxacurium." []
synonym: "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)" RELATED [ChEBI:]
synonym: "C56H78N2O16" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBLRQXKSCRCLBZ-AJSYEDJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:51307

[Term]
id: CHEBI:251408
name: edrophonium
alt_id: CHEBI:4758
alt_id: CHEBI:42376
def: "N-Ethyl-N,N-dimethylanilinium in which on of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals." []
synonym: "(3-hydroxyphenyl)dimethylethylammonium" RELATED [ChEBI:]
synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium" RELATED [ChEBI:]
synonym: "edrophonium" EXACT [ChEMBL:]
synonym: "3-hydroxy-N,N-dimethyl-N-ethylanilinium" RELATED [ChEBI:]
synonym: "EDROPHONIUM" EXACT [ChEMBL:]
synonym: "Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium" RELATED [ChEMBL:]
synonym: "Edrophonium" EXACT [KEGG COMPOUND:]
synonym: "EDROPHONIUM ION" RELATED [PDBeChem:]
synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium" RELATED [PDBeChem:]
synonym: "C10H16NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](C)(C)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:33853

[Term]
id: CHEBI:5956
name: ipratropium
def: "A propanoate ester that has formula C20H30NO3." []
synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ipratropium" EXACT [KEGG COMPOUND:]
synonym: "C20H30NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEXHQOGQTVQTAT-JRNQLAHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36243
is_a: CHEBI:37332
is_a: CHEBI:35267

[Term]
id: CHEBI:60567
name: p-azophenyltrimethylammonium
def: "An azobenzene derivative carrying two para-trimethylammonium substituents." []
synonym: "4,4'-azobis(N,N,N-trimethylbenzenaminium)" RELATED [ChemIDplus:]
synonym: "4-Azobenzenetrimethylammonium" RELATED [ChemIDplus:]
synonym: "TMA" RELATED [ChEBI:]
synonym: "p-Azobenzenetrimethylammonium" RELATED [ChemIDplus:]
synonym: "4,4'-(E)-diazene-1,2-diylbis(N,N,N-trimethylanilinium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H26N4" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)c1ccc(cc1)\\N=N\\c1ccc(cc1)[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N4/c1-21(2,3)17-11-7-15(8-12-17)19-20-16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3/q+2/b20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSOCVFUBQIXVDC-FMQUCBEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:60610
name: 4-(trimethylammonium)benzenediazonium
def: "An aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another." []
synonym: "4-(trimethylammonium)benzenediazonium dication" RELATED [ChEBI:]
synonym: "azophenyltrimethylammonium" RELATED [ChEBI:]
synonym: "TMA" RELATED [ChEBI:]
synonym: "4-(trimethylammonium)benzenediazonium ion" RELATED [ChEBI:]
synonym: "(4-diazoniophenyl)(trimethyl)aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-diazoniophenyl)(trimethyl)ammonium" RELATED [ChEBI:]
synonym: "C9H13N3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3/c1-12(2,3)9-6-4-8(11-10)5-7-9/h4-7H,1-3H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVZIAFPYRMWMCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53507
is_a: CHEBI:35267

[Term]
id: CHEBI:7347
name: 2-trimethylaminoethylphosphonic acid
def: "A quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen." []
synonym: "N,N,N-trimethyl-2-phosphonoethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:]
synonym: "C5H15NO3P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCANKBLUHKRQLL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:444
name: (S)-cis-N-methylstylopine
def: "A berberine alkaloid that has formula C20H20NO4." []
synonym: "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-cis-N-methylstylopine" EXACT [KEGG COMPOUND:]
synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBUUKFRQPCPYPW-KKSFZXQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267
is_a: CHEBI:24532
is_a: CHEBI:22754

[Term]
id: CHEBI:16512
name: (S)-N-methylcanadine
alt_id: CHEBI:12414
alt_id: CHEBI:18767
alt_id: CHEBI:15869
alt_id: CHEBI:429
def: "A quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent." []
synonym: "(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-N-methylcanadine" EXACT [ChEBI:]
synonym: "(S)-N-Methylcanadine" EXACT [KEGG COMPOUND:]
synonym: "C21H24NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-LBOXEOMUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:50540
name: (S)-cis-N-methylcanadine
def: "A (S)-N-methylcanadine that has formula C21H24NO4." []
synonym: "(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-JTSKRJEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16512

[Term]
id: CHEBI:50541
name: (S)-trans-N-methylcanadine
def: "A (S)-N-methylcanadine that has formula C21H24NO4." []
synonym: "(7R,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-HTAPYJJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16512

[Term]
id: CHEBI:50538
name: N-methyl-alpha-berbine
def: "A quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine." []
synonym: "(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXEKXCPIKGSIDD-OYKVQYDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:50537
name: cis-N-methyl-alpha-berbine
alt_id: CHEBI:12806
alt_id: CHEBI:23304
alt_id: CHEBI:10485
def: "A N-methyl-alpha-berbine that has formula C18H20N." []
synonym: "(7S,13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [UniProt:]
synonym: "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [KEGG COMPOUND:]
synonym: "C18H20N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXEKXCPIKGSIDD-OALUTQOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50538

[Term]
id: CHEBI:48284
name: azaniumyl group
synonym: "ammoniumyl" RELATED [IUPAC:]
synonym: "ammonio" RELATED [IUPAC:]
synonym: "azaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH3(+)" RELATED [IUPAC:]
synonym: "H3N(+)-" RELATED [IUPAC:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48320
name: adamantan-1-aminium
def: "An adamantane that has formula C10H18N." []
synonym: "adamantan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18N" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:40519
relationship: is_conjugate_acid_of CHEBI:2618
is_a: CHEBI:35274
is_a: CHEBI:51339

[Term]
id: CHEBI:51345
name: benzathine(2+)
def: "An ammonium ion that has formula C16H22N2." []
synonym: "N,N'-dibenzylethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:51346

[Term]
id: CHEBI:51346
name: benzathine(1+)
def: "An ammonium ion that has formula C16H21N2." []
synonym: "N-benzyl-2-(benzylamino)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N2" RELATED FORMULA [ChEBI:]
synonym: "[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_base_of CHEBI:51345
relationship: is_conjugate_acid_of CHEBI:51344

[Term]
id: CHEBI:52149
name: benethamine(1+)
def: "An ammonium ion that has formula C15H18N." []
synonym: "N-benzyl-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:52170
name: hydrabamine(1+)
def: "An ammonium ion that has formula C42H65N2." []
synonym: "N-{2-[abieta-8(14),9(11),12-trien-18-ylamino]ethyl}abieta-8(14),9(11),12-trien-18-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H65N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:52166
relationship: is_conjugate_base_of CHEBI:52171

[Term]
id: CHEBI:52171
name: hydrabamine(2+)
def: "An ammonium ion that has formula C42H66N2." []
synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H66N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+2/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:52170

[Term]
id: CHEBI:45791
name: triethylammonium ion
def: "An organoammonium cation having three ethyl substituents on the nitrogen atom." []
synonym: "TEAH" RELATED [ChemIDplus:]
synonym: "TRIETHYLAMMONIUM ION" EXACT [PDBeChem:]
synonym: "Triethylammonium cation" RELATED [ChemIDplus:]
synonym: "N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H16N" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:52843
name: ethidium homodimer tetracation
def: "The cationic form of ethidium homodimer." []
synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H48N8" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=GATXRFOTZQOPDG-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:58855
name: secondary aliphatic ammonium ion
def: "A secondary aliphatic amine protonated on nitrogen." []
synonym: "CH4NR2" RELATED FORMULA [ChEBI:]
synonym: "[*]C[NH2+][*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:50981
is_a: CHEBI:35274

[Term]
id: CHEBI:58040
name: dimethylaminium
def: "The conjugate acid of dimethylamine; major species at pH 7.3." []
synonym: "dimethylazanium" RELATED [ChEBI:]
synonym: "dimethylaminium cation" RELATED [ChEBI:]
synonym: "N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17170
is_a: CHEBI:25697
is_a: CHEBI:58855

[Term]
id: CHEBI:57921
name: N(3')-acetyl-2-deoxystreptamine antibiotic(1+)
def: "Cationic compound arising from protonation of an N(3')-acetyl-2-deoxystreptamine antibiotic." []
synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cations" RELATED [ChEBI:]
synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cation" RELATED [ChEBI:]
synonym: "C8H15N2O4R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16844

[Term]
id: CHEBI:58001
name: primary aliphatic ammonium ion
def: "The conjugate acid of a primary aliphatic amine." []
synonym: "primary aliphatic ammonium ions" RELATED [ChEBI:]
synonym: "primary aliphatic ammonium cation" RELATED [ChEBI:]
synonym: "primary aliphatic ammonium cations" RELATED [ChEBI:]
synonym: "CH5NR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17062
is_a: CHEBI:35274

[Term]
id: CHEBI:57603
name: ethanolaminium(1+)
def: "The conjugate acid of ethanolamine arising from protonation of the primary amino function." []
synonym: "2-hydroxyethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanolamine" RELATED [UniProt:]
synonym: "ethanolaminium cation" RELATED [ChEBI:]
synonym: "2-hydroxyethan-1-aminium" RELATED [ChEBI:]
synonym: "C2H8NO" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58001
relationship: is_conjugate_acid_of CHEBI:16000

[Term]
id: CHEBI:57601
name: 2-methylpropanaminium
def: "The conjugate acid of 2-methylpropanamine." []
synonym: "2-methylpropanaminium cation" RELATED [ChEBI:]
synonym: "2-methylpropan-1-aminium" RELATED [ChEBI:]
synonym: "C4H12N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15997
is_a: CHEBI:58001

[Term]
id: CHEBI:60822
name: streptothricin F(3+)
def: "A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups." []
synonym: "(4S)-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "antibiotic S 15-1A tri-cation" RELATED [ChEBI:]
synonym: "racemomycin A tri-cation" RELATED [ChEBI:]
synonym: "streptothricin VI(3+)" RELATED [ChEBI:]
synonym: "streptothricin F tri-cation" RELATED [ChEBI:]
synonym: "streptothricin VI tri-cation" RELATED [ChEBI:]
synonym: "antibiotic S 15-1A(3+)" RELATED [ChEBI:]
synonym: "yazumycin A tri-cation" RELATED [ChEBI:]
synonym: "streptothricin F" RELATED [UniProt:]
synonym: "yazumycin A(3+)" RELATED [ChEBI:]
synonym: "racemomycin A(3+)" RELATED [ChEBI:]
synonym: "C19H37N8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-Q" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
is_a: CHEBI:58001
relationship: is_conjugate_acid_of CHEBI:60821

[Term]
id: CHEBI:60829
name: streptothricin D(5+)
def: "A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups." []
synonym: "antibiotic OP 2C(5+)" RELATED [ChEBI:]
synonym: "racemomycin B(5+)" RELATED [ChEBI:]
synonym: "racemomycin B pentacation" RELATED [ChEBI:]
synonym: "streptothricin D" RELATED [UniProt:]
synonym: "streptothricin D pentacation" RELATED [ChEBI:]
synonym: "streptothricin D penta-cation" RELATED [ChEBI:]
synonym: "antibiotic OP 2C pentacation" RELATED [ChEBI:]
synonym: "racemomycin B penta-cation" RELATED [ChEBI:]
synonym: "antibiotic OP 2C penta-cation" RELATED [ChEBI:]
synonym: "(4S)-6-{[(4S)-4-ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxohexane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H63N12O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUJTXMVGXDQPNN-OTQKCRDJSA-S" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
is_a: CHEBI:58001
relationship: is_conjugate_acid_of CHEBI:60828

[Term]
id: CHEBI:58413
name: (R)-6-hydroxynicotinium
synonym: "[H][C@@]1(CCC[NH+]1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-SECBINFHSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18226
is_a: CHEBI:35274

[Term]
id: CHEBI:58432
name: histamium
def: "Conjugate acid of histamine protonated on the side-chain nitrogen." []
synonym: "histamium cation" RELATED [ChEBI:]
synonym: "2-(1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18295
is_a: CHEBI:35274
is_a: CHEBI:24780

[Term]
id: CHEBI:58446
name: 13-hydroxylupaninium
def: "Conjugate acid of 13-hydroxylupanine." []
synonym: "(6beta,7alpha,9alpha,13alpha)-13-hydroxyspartein-16-ium-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18328
is_a: CHEBI:35274

[Term]
id: CHEBI:58460
name: 13-(2-methylcrotonoyloxy)lupaninium
def: "Conjugate acid of 13-(2-methylcrotonoyloxy)lupanine." []
synonym: "(7alpha,9alpha,11beta,13alpha)-2-oxospartein-16-ium-13-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-(2-methylcrotonoyloxy)lupaninium cation" RELATED [ChEBI:]
synonym: "C20H31N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAISA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18360
is_a: CHEBI:35274

[Term]
id: CHEBI:58463
name: (7S)-salutaridinol(1+)
def: "Conjugate acid of (7S)-salutaridinol." []
synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7S)-salutaridinol cation" RELATED [ChEBI:]
synonym: "C19H24NO4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18373
is_a: CHEBI:35274

[Term]
id: CHEBI:58473
name: codeinone(1+)
def: "Conjugate acid of codeinone." []
synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "codeinone cation" RELATED [ChEBI:]
synonym: "C18H20NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18399
is_a: CHEBI:35274

[Term]
id: CHEBI:58481
name: (RS)-coclaurinium
def: "Conjugate acid of (RS)-coclaurine." []
synonym: "7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:18417

[Term]
id: CHEBI:58482
name: (RS)-norcoclaurinium
def: "conjugate acid of (RS)-norcoclaurine" []
synonym: "(RS)-norcoclaurinium cation" RELATED [ChEBI:]
synonym: "6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:18418

[Term]
id: CHEBI:58485
name: 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
synonym: "CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18430
is_a: CHEBI:35274

[Term]
id: CHEBI:58495
name: (2S)-2-carbamoylpyrrolidin-1-ium
def: "Conjugate acid of L-prolinamide." []
synonym: "(2S)-2-carbamoylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLJNHYLEOZPXFW-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:21374
is_a: CHEBI:35274

[Term]
id: CHEBI:58500
name: 7,8-diaminononanoate cation
def: "Conjugate acid of 7,8-diaminononanoic acid." []
synonym: "7,8-diammoniononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])C([NH3+])CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:2247
is_a: CHEBI:35274

[Term]
id: CHEBI:58530
name: gentamycin C1a(5+)
def: "Pentacation of gentamycin C1a." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H44N5O7" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZSA-S" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27784
is_a: CHEBI:35274

[Term]
id: CHEBI:58535
name: N(8)-acetylspermidinium(2+)
def: "The dication of N(8)-acetylspermidine." []
synonym: "N-(4-acetamidobutyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H23N3O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:27911

[Term]
id: CHEBI:58549
name: kanamycin B(5+)
def: "Pentacation of kanamycin B." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-(3-ammonio-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H42N5O10" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLSA-S" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28098
is_a: CHEBI:35274

[Term]
id: CHEBI:58550
name: N(1),N(12)-diacetylsperminium(2+)
def: "Dication of N(1),N(12)-diacetylspermine." []
synonym: "N,N'-bis(3-acetamidopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H32N4O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28101
is_a: CHEBI:35274

[Term]
id: CHEBI:58552
name: N(2')-acetylgentamycin C1a(4+)
def: "Tetracation of N(2')-acetylgentamycin C1a." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diammonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-ammmonio-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H45N5O8" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGSXXMFPPOROB-JOYMZIHVSA-R" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:28147

[Term]
id: CHEBI:58567
name: ajmalinium
def: "Conjugate acid of ajmaline." []
synonym: "ajmalan-4-ium-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28462
is_a: CHEBI:35274

[Term]
id: CHEBI:58600
name: N(tele)-methylhistaminium
def: "Conjugate acid of N(tele)-methylhistamine." []
synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N3" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc(CC[NH3+])c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29009
is_a: CHEBI:35274

[Term]
id: CHEBI:58606
name: synephrinium
def: "Conjugate acid of synephrine." []
synonym: "2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14NO2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29081
is_a: CHEBI:35274

[Term]
id: CHEBI:58609
name: D-2-ammoniohexano-6-lactam
def: "Conjugate acid of D-2-aminohexano-6-lactam." []
synonym: "(3R)-2-oxoazepan-3-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29090
is_a: CHEBI:35274

[Term]
id: CHEBI:58611
name: (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+)
def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" []
synonym: "rac-(2R)-N-tert-butyl-2-hydroxy-3-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-KEKZHRQWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:29109

[Term]
id: CHEBI:58612
name: (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+)
def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one." []
synonym: "N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H26NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:29110

[Term]
id: CHEBI:58633
name: L-homoserine lactone(1+)
def: "Conjugate acid of L-homoserine lactone." []
synonym: "(3R)-2-oxotetrahydrofuran-3-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30655
is_a: CHEBI:35274

[Term]
id: CHEBI:57295
name: (-)-ephedrinium
def: "Conjugate acid of (-)-ephedrine." []
synonym: "(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15407
is_a: CHEBI:35274

[Term]
id: CHEBI:58661
name: trypanothione disulfide(1+)
def: "Conjugate acid of trypanothione disulfide." []
synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,18,21-tetraaza-13-azoniacyclotetracosane-4,23-diyl]diimino}bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trypanothione disulfide cation" RELATED [ChEBI:]
synonym: "C27H48N9O10S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZMSXDHGHZKXJD-VJANTYMQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35490
is_a: CHEBI:35274

[Term]
id: CHEBI:58679
name: 17-O-acetylajmalinium
def: "Conjugate acid of 17-O-acetylajmaline." []
synonym: "(17R,21alpha)-21-hydroxyajmalan-4-ium-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRISWFJLVRCABV-HUXZXPIYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:37674
is_a: CHEBI:35274

[Term]
id: CHEBI:58682
name: 6-hydroxypseudooxynicotinium(1+)
def: "Conjugate acid of 6-hydroxypseudooxynicotine." []
synonym: "4-(6-hydroxypyridin-3-yl)-N-methyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMLOUOBDBGOHHR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:37754
is_a: CHEBI:35274

[Term]
id: CHEBI:58700
name: 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol
def: "Conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol." []
synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24NO10" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:44230
is_a: CHEBI:35274

[Term]
id: CHEBI:58703
name: 7-ammoniomethyl-7-deazaguanine
def: "Conjugate acid of 7-aminomethyl-7-deazaguanine." []
synonym: "(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:45126
is_a: CHEBI:35274

[Term]
id: CHEBI:58704
name: 3,3,3-tetraminium(4+)
def: "Tetracation of 3,3,3-tetramine." []
synonym: "N,N'-bis(3-azaniumylpropyl)propane-1,3-bis(aminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H28N4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:45718

[Term]
id: CHEBI:58723
name: 2-ammonio-2-deoxy-D-glucopyranose
def: "Conjugate acid of 2-amino-2-deoxy-D-glucopyranose." []
synonym: "2-azaniumyl-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:47977
is_a: CHEBI:35274

[Term]
id: CHEBI:58731
name: gamma-L-glutamylputrescinium(1+)
def: "Conjugate acid of gamma-L-glutamylputrescine." []
synonym: "(2S)-2-azaniumyl-5-[(4-azaniumylbutyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H20N3O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48005
is_a: CHEBI:35274

[Term]
id: CHEBI:58732
name: N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium
def: "Trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine." []
synonym: "N-[(1E)-4-azaniumylbutylidene]propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H20N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC\\C=[NH+]\\CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48007
is_a: CHEBI:35286
is_a: CHEBI:35274

[Term]
id: CHEBI:59338
name: methylammonium
alt_id: CHEBI:57913
def: "The conjugate acid of methylamine; major species at pH 7.3." []
synonym: "methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylaminium cation" RELATED [ChEBI:]
synonym: "methanaminium cation" RELATED [ChEBI:]
synonym: "CH6N" RELATED FORMULA [ChEBI:]
synonym: "C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N/c1-2/h2H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16830

[Term]
id: CHEBI:57431
name: N-(ammoniomethyl)urea
def: "Conjugate acid of N-(aminomethyl)urea." []
synonym: "(azaniumylmethyl)urea" RELATED [ChEBI:]
synonym: "N-(azaniumylmethyl)urea" RELATED [ChEBI:]
synonym: "(carbamoylamino)methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLDBLDTILPFHV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15609
is_a: CHEBI:35274

[Term]
id: CHEBI:58858
name: N-(3-acetamidopropyl)-4-ammoniobutanal
def: "Conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function." []
synonym: "N-(3-acetamidopropyl)-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-acetamidopropyl)(4-oxobutyl)azanium" RELATED [ChEBI:]
synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[NH2+]CCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYYITLJUFOHZTF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51051
is_a: CHEBI:35274

[Term]
id: CHEBI:58869
name: N-(3-ammoniopropyl)-4-ammoniobutanal
def: "Dication of N-(3-aminopropyl)-4-aminobutanal arising from protonation of both nitrogens." []
synonym: "N-(4-oxobutyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-azaniumylpropyl)(4-oxobutyl)azanium" RELATED [ChEBI:]
synonym: "C7H18N2O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51824
is_a: CHEBI:35274

[Term]
id: CHEBI:58886
name: 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside
def: "Conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen." []
synonym: "1-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24NO10" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:52283
is_a: CHEBI:35274

[Term]
id: CHEBI:58887
name: 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside
def: "Conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen." []
synonym: "1-O-(2-{[(2R)-2-azniumyl-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H29N2O11S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGXSCMBZZVXWGF-BSEFFJTHSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:52285
is_a: CHEBI:35274

[Term]
id: CHEBI:57443
name: S-adenosylmethioninaminium
def: "Conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group." []
synonym: "(3-azaniumylpropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24N6O3S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUNBITIXDCPNSD-LSRJEVITSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15625
is_a: CHEBI:26830
is_a: CHEBI:35274

[Term]
id: CHEBI:57459
name: (6S)-6-hydroxyhyoscyaminium
def: "Conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function." []
synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:]
synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-6-hydroxyhyoscyaminium cation" RELATED [ChEBI:]
synonym: "C17H24NO4" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15645
is_a: CHEBI:35274

[Term]
id: CHEBI:57473
name: 3'-demethylstaurosporinium(1+)
def: "Conjugate acid of 3'-demethylstaurosporine." []
synonym: "3'-demethylstaurosporinium cation" RELATED [ChEBI:]
synonym: "(5S,6R,7R,9R)-6-hydroxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" RELATED [ChEBI:]
synonym: "C27H25N4O3" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFYYWLWHOINTHH-FCHZLITKSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15692
is_a: CHEBI:35274

[Term]
id: CHEBI:57484
name: trimethylenediaminium
def: "Dication of trimethylenediamine arising from protonation of both nitrogens." []
synonym: "propane-1,3-diaminium" RELATED [ChEBI:]
synonym: "propane-1,3-bis(aminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylenediaminium cation" RELATED [ChEBI:]
synonym: "1,3-diaminopropane" RELATED [UniProt:]
synonym: "C3H12N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15725
is_a: CHEBI:35274

[Term]
id: CHEBI:57491
name: staurosporinium
def: "Conjugate acid of staurosporine." []
synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" RELATED [ChEBI:]
synonym: "staurosporinium cation" RELATED [ChEBI:]
synonym: "(5S,6R,7R,9R)-6-methoxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H27N4O3" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKSZLNNOFSGOKW-FYTWVXJKSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15738
is_a: CHEBI:35274

[Term]
id: CHEBI:57492
name: isopropylaminium
def: "Conjugate acid of isopropylamine." []
synonym: "propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H10N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15739
is_a: CHEBI:35274

[Term]
id: CHEBI:57493
name: pseudotropinium
def: "Conjugate acid of pseudotropine." []
synonym: "(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium" RELATED [ChEBI:]
synonym: "(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15742
is_a: CHEBI:35274

[Term]
id: CHEBI:58930
name: 16-methoxytabersoninium(1+)
def: "Conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group." []
synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-methoxytabersoninium cation" RELATED [ChEBI:]
synonym: "C22H27N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:769
is_a: CHEBI:35274

[Term]
id: CHEBI:58906
name: sphingosylphosphocholine(1+)
def: "An ammonium ion that is a tautomer of sphingosylphosphocholine acid, having an anionic phosphate group and a protonated primary amino group. Major species at pH 7.3." []
synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sphingosylphosphorylcholine(1+)" RELATED [ChEBI:]
synonym: "C23H50N2O5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:58916
name: (R)-piperazin-4-ium-2-carboxamide(1+)
def: "Conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position." []
synonym: "(R)-piperazin-4-ium-2-carboxamide cation" RELATED [ChEBI:]
synonym: "(3R)-3-carbamoylpiperazin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-SCSAIBSYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:55356
is_a: CHEBI:35274

[Term]
id: CHEBI:58918
name: beta-alaninium amide
def: "Conjugate acid of beta-alaninamide arising from protonation of the beta-amino group." []
synonym: "3-amino-3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carbamoylethan-1-aminium" RELATED [ChEBI:]
synonym: "C3H9N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSDOASZYYCOXIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:55360
is_a: CHEBI:35274

[Term]
id: CHEBI:58919
name: (S)-piperazin-4-ium-2-carboxamide(1+)
def: "Conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position." []
synonym: "(3S)-3-carbamoylpiperazin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-piperazin-4-ium-2-carboxamide cation" RELATED [ChEBI:]
synonym: "C5H12N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-BYPYZUCNSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:55391
is_a: CHEBI:35274

[Term]
id: CHEBI:57554
name: tropinium
def: "Conjugate acid of tropine arising from protonation of the tertiary amino group." []
synonym: "(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium" RELATED [ChEBI:]
synonym: "C8H16NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15884
is_a: CHEBI:35274

[Term]
id: CHEBI:57578
name: 6-O-methylnorlaudanosolinium
def: "Conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen." []
synonym: "1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-methylnorlaudanosolinium cation" RELATED [ChEBI:]
synonym: "C17H20NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15944
is_a: CHEBI:35274

[Term]
id: CHEBI:57581
name: (S)-coclaurinium
def: "Conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen." []
synonym: "(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-coclaurinium cation" RELATED [ChEBI:]
synonym: "C17H20NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15950
is_a: CHEBI:35274

[Term]
id: CHEBI:57598
name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium
def: "Conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group." []
synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20N" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1CCc2ccccc2C1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15979
is_a: CHEBI:35274

[Term]
id: CHEBI:59806
name: (S)-nicotinium(1+)
def: "Conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group." []
synonym: "(S)-nicotine" RELATED [UniProt:]
synonym: "(S)-nicotinium cation" RELATED [ChEBI:]
synonym: "(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC[NH+]1C)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEISA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17688
is_a: CHEBI:35274

[Term]
id: CHEBI:59903
name: thermosperminium(4+)
def: "Tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3." []
synonym: "(4-azaniumylbutyl)({3-[(3- azaniumylpropyl)azaniumyl]propyl})azanium" RELATED [ChEBI:]
synonym: "thermosperminium tetracation" RELATED [ChEBI:]
synonym: "N-{3-[(3-azaniumylpropyl)azaniumyl]propyl}butane-1,4-dizanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "thermospermine" RELATED [UniProt:]
synonym: "C10H30N4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DODDBCGMRAFLEB-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59564
is_a: CHEBI:35274

[Term]
id: CHEBI:58384
name: cadaverine(2+)
def: "A doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine." []
synonym: "pentane-1,5-diaminium" RELATED [ChEBI:]
synonym: "pentane-1,5-bis(aminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H16N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18127
is_a: CHEBI:35274

[Term]
id: CHEBI:57834
name: spermidine(3+)
def: "The trication of spermidine, formed by protonation at all three nitrogens." []
synonym: "(4-azaniumylbutyl)(3-azaniumylpropyl)azanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-ammoniopropyl)butane-1,4-diaminium" RELATED [IUPAC:]
synonym: "C7H22N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16610
is_a: CHEBI:35274

[Term]
id: CHEBI:59905
name: dopaminium(1+)
def: "An ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3." []
synonym: "dopamine" RELATED [UniProt:]
synonym: "dopaminium cation" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)ethan-1-aminium" RELATED [ChEBI:]
synonym: "C8H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18243
is_a: CHEBI:35274

[Term]
id: CHEBI:59908
name: ecgoninium methyl ester(1+)
def: "The conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "(1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ecgonine methyl ester" RELATED [UniProt:]
synonym: "C10H18NO3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1[NH+]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIQNNBXHAYSQRY-UYXSQOIJSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:31529
is_a: CHEBI:35274

[Term]
id: CHEBI:59910
name: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+)
def: "The conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." []
synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium" RELATED [UniProt:]
synonym: "N-monoacetylchitobiose(1+)" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-azaniumyl-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H27N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXVPZDGOKHWNAM-UEVOBBHASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:59922

[Term]
id: CHEBI:59917
name: 4-O-phosphohygromycin B(1+)
def: "The conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3." []
synonym: "(1R,2S,3R,5S,6R)-3-azaniumyl-2-hydroxy-5-(methylazaniumyl)-6-(phosphononatooxy)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphohygromycin B" RELATED [UniProt:]
synonym: "C20H39N3O16P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYTZKXOAVUXHFS-DMVNDESQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:52138
is_a: CHEBI:35274

[Term]
id: CHEBI:59950
name: neopinone(1+)
def: "The trialkylammonium ion resulting from the protonation of the amino group of neopinone." []
synonym: "3-methoxy-17-methyl-6-oxo-8,14-didehydro-4,5alpha-epoxymorphinan-17-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "neopinone" RELATED [UniProt:]
synonym: "C18H20NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJVKMVSYTWPNGA-UUWFMWQGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:7510

[Term]
id: CHEBI:59953
name: thebaine(1+)
def: "The trialkylammonium ion resulting from the protonation of the amino group of thebaine." []
synonym: "thebaine" RELATED [UniProt:]
synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan-17-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22NO3" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:9519

[Term]
id: CHEBI:60056
name: cocaine(1+)
def: "The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "cocaine" RELATED [UniProt:]
synonym: "cocaine cation" RELATED [ChEBI:]
synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332
relationship: is_conjugate_acid_of CHEBI:27958
is_a: CHEBI:35274

[Term]
id: CHEBI:60082
name: vinca alkaloid cation
def: "Any cation arising from protonation of at least one of the amino functions in a vinca alkaloid." []
synonym: "vinca alkaloid cations" RELATED [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:57965
name: deacetoxyvindolinium(1+)
def: "The conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "deacetoxyvindoline" RELATED [UniProt:]
synonym: "deacetoxyvindolinium cation" RELATED [ChEBI:]
synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H31N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGISA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16957
is_a: CHEBI:60082

[Term]
id: CHEBI:57657
name: 11-O-demethyl-17-O-deacetylvindolinium(1+)
def: "The conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "11-O-demethyl-17-O-deacetylvindolinium cation" RELATED [ChEBI:]
synonym: "methyl (2beta,3beta,4beta,5alpha,19alpha)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C)c3cc(O)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16147
is_a: CHEBI:60082

[Term]
id: CHEBI:58461
name: 17-O-deacetylvindolinium
def: "Conjugate acid of 17-O-deacetylvindoline." []
synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H31N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18362
is_a: CHEBI:60082

[Term]
id: CHEBI:57753
name: vindolinium(1+)
synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16380
is_a: CHEBI:60082

[Term]
id: CHEBI:60118
name: (R)-nipecotamide(1+)
def: "The cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide." []
synonym: "(3R)-piperidine-3-carboxamide(1+)" RELATED [ChEBI:]
synonym: "(R)-nipecotic acid amide(1+)" RELATED [ChEBI:]
synonym: "(3R)-3-carbamoylpiperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-hexahydronicotinamide(1+)" RELATED [ChEBI:]
synonym: "(R)-nipecotamide cation" RELATED [ChEBI:]
synonym: "(3R)-nipecotic acid amide cation" RELATED [ChEBI:]
synonym: "(R)-nipecotic acid amide cation" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxamide cation" RELATED [ChEBI:]
synonym: "(3R)-hexahydronicotinamide cation" RELATED [ChEBI:]
synonym: "(3R)-nipecotic acid amide(1+)" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxamide" RELATED [UniProt:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CCC[NH2+]C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVOCPVIXARZNQN-RXMQYKEDSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:60113

[Term]
id: CHEBI:57934
name: psychosine(1+)
def: "The ammonium ion resulting from the protonation of the amino group of psychosine." []
synonym: "(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-aminium" RELATED [IUPAC:]
synonym: "(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H48NO7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFASA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16874
is_a: CHEBI:35274

[Term]
id: CHEBI:57756
name: sphingosine(1+)
def: "The ammonium ion resulting from the protonation of the amino group of sphingosine." []
synonym: "(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H38NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16393
is_a: CHEBI:35274

[Term]
id: CHEBI:225237
name: 2-phenylethanaminium
alt_id: CHEBI:45001
def: "The cation obtained by protonation of the amino group of 2-phenylethylamine." []
synonym: "Phenethyl-ammonium" RELATED [ChEMBL:]
synonym: "phenylethylamine" RELATED [UniProt:]
synonym: "2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenylethylammonium" RELATED [ChEBI:]
synonym: "C8H12N" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:18397

[Term]
id: CHEBI:57817
name: sphinganine(1+)
def: "The cation obtained by protonation of the amino group of sphinganine." []
synonym: "(2S,3R)-1,3-dihydroxyoctadecan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H40NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16566
is_a: CHEBI:35274

[Term]
id: CHEBI:60254
name: (3R)-3-(tert-butylcarbamoyl)piperazin-1-ium
def: "The cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide." []
synonym: "(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-N-tert-butylpiperazine-2-carboxamide" RELATED [UniProt:]
synonym: "C9H20N3O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEZDMLLCIUSINT-SSDOTTSWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:55359

[Term]
id: CHEBI:224366
name: tert-butylammonium
def: "The cation resulting from the protonation of the nitrogen atom of tert-butylamine." []
synonym: "2-methylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tert-Butyl-ammonium" RELATED [ChEMBL:]
synonym: "1,1-dimethylethanammonium" RELATED [ChEBI:]
synonym: "tert-butylamine" RELATED [UniProt:]
synonym: "1,1-dimethylethylammonium" RELATED [ChEBI:]
synonym: "C4H12N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:44639

[Term]
id: CHEBI:57671
name: 1-ammonio-1-deoxy-scyllo-inositol
def: "The conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group." []
synonym: "1-azaniumyl-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16181
is_a: CHEBI:35274

[Term]
id: CHEBI:57672
name: 7-O-acetylsalutaridinol(1+)
def: "The conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function." []
synonym: "7-O-acetylsalutaridinol cation" RELATED [ChEBI:]
synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26NO5" RELATED FORMULA [ChEBI:]
synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16184
is_a: CHEBI:35274

[Term]
id: CHEBI:57697
name: deaminohydroxyblasticidin S(1+)
def: "Conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3." []
synonym: "deaminohydroxyblasticidin S cation" RELATED [ChEBI:]
synonym: "C17H26N7O6" RELATED FORMULA [ChEBI:]
synonym: "CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REIIQZAQCCFGIJ-LBLJTAPMSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16251

[Term]
id: CHEBI:57699
name: L-histidinol(1+)
def: "The conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3." []
synonym: "(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidinol cation" RELATED [ChEBI:]
synonym: "C6H12N3O" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CO)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16255
is_a: CHEBI:35274

[Term]
id: CHEBI:57704
name: cationic chitosan
def: "Polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3." []
synonym: "(1->4)-2-azaniumyl-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H26N2O9.(C6H12NO4)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16261
is_a: CHEBI:35274

[Term]
id: CHEBI:57728
name: morphiniumone(1+)
def: "The conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "morphinone cation" RELATED [ChEBI:]
synonym: "morphiniumone cation" RELATED [ChEBI:]
synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-17-ium-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18NO3" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16315
is_a: CHEBI:35274

[Term]
id: CHEBI:57741
name: phenylethanolaminium
def: "The conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3." []
synonym: "2-ammonio-1-phenylethanol" RELATED [ChEBI:]
synonym: "2-hydroxy-2-phenylethan-1-aminium" RELATED [ChEBI:]
synonym: "2-hydroxy-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-azaniumyl-1-phenylethanol" RELATED [ChEBI:]
synonym: "phenylethanolaminium cation" RELATED [ChEBI:]
synonym: "C8H12NO" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16343

[Term]
id: CHEBI:57761
name: pyridoxaminium(1+)
def: "The conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3." []
synonym: "pyridoxaminium cation" RELATED [ChEBI:]
synonym: "[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(CO)c(C[NH3+])c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16410
is_a: CHEBI:35274

[Term]
id: CHEBI:57790
name: benzyl cetraxate(1+)
def: "The conjugate acid of benzyl cetraxate; major species at pH 7.3." []
synonym: "benzyl cetraxate cation" RELATED [ChEBI:]
synonym: "[(1r,4r)-4-({4-[3-(benzyloxy)-3-oxopropyl]phenoxy}carbonyl)cyclohexyl]methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H30NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16487
is_a: CHEBI:35274

[Term]
id: CHEBI:57803
name: L-tryptophanamide(1+)
def: "The conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3." []
synonym: "(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tryptophanamide cation" RELATED [IUPAC:]
synonym: "L-tryptophaniumamide" RELATED [ChEBI:]
synonym: "C11H14N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLSKPBDKNIXMBS-VIFPVBQESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16533

[Term]
id: CHEBI:57811
name: sym-homospermidinium(3+)
def: "Trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3." []
synonym: "sym-homospermidinium trication" RELATED [ChEBI:]
synonym: "N-(4-azaniumylbutyl)butane-1,4-bis(aminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H24N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16554
is_a: CHEBI:35274

[Term]
id: CHEBI:57835
name: glutathionylspermidinium(2+)
def: "Dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3." []
synonym: "glutathionylspermidinium dication" RELATED [ChEBI:]
synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinyl-N-{3-[(4-azaniumylbutyl)azaniumyl]propyl}glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H36N6O5S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEDQLXHBVHSKNV-STQMWFEESA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16613
is_a: CHEBI:60194
is_a: CHEBI:35274

[Term]
id: CHEBI:57851
name: tropiniumone
def: "Conjugate acid of tropinone; major species at pH 7.3." []
synonym: "tropiniumone cation" RELATED [ChEBI:]
synonym: "tropinone cation" RELATED [ChEBI:]
synonym: "(8-syn)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tropiniumone(1+)" RELATED [ChEBI:]
synonym: "C8H14NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16656
is_a: CHEBI:35274

[Term]
id: CHEBI:57858
name: atropinium
def: "Conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "atropinium(1+)" RELATED [ChEBI:]
synonym: "atropinium cation" RELATED [ChEBI:]
synonym: "C17H24NO3" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16684
is_a: CHEBI:35274

[Term]
id: CHEBI:57866
name: 3-methylthiopropylaminium
def: "Conjugate acid of 3-methylthiopropylamine; major species at pH 7.3." []
synonym: "3-methylthiopropylaminium cation" RELATED [ChEBI:]
synonym: "3-(methylsulfanyl)propan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylthiopropylaminium(1+)" RELATED [ChEBI:]
synonym: "C4H12NS" RELATED FORMULA [ChEBI:]
synonym: "CSCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16696
is_a: CHEBI:35274

[Term]
id: CHEBI:57871
name: codeine(1+)
def: "The conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "codeine cation" RELATED [ChEBI:]
synonym: "(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol" RELATED [ChEBI:]
synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16714
is_a: CHEBI:35274

[Term]
id: CHEBI:57873
name: (S)-reticulinium(1+)
synonym: "COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16718
is_a: CHEBI:35274

[Term]
id: CHEBI:57887
name: tryptaminium
def: "Conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3." []
synonym: "tryptaminium(1+)" RELATED [ChEBI:]
synonym: "tryptaminium cation" RELATED [ChEBI:]
synonym: "2-(1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16765
is_a: CHEBI:35274

[Term]
id: CHEBI:60521
name: indole alkaloid cation
def: "Any cation arising from protonation of at least one of the amino functions in an indole alkaloid." []
synonym: "indole alkaloid cations" RELATED [ChEBI:]
is_a: CHEBI:35274

[Term]
id: CHEBI:57893
name: tabersoninium(1+)
def: "Conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "tabersoninium cation" RELATED [ChEBI:]
synonym: "tabersonine cation" RELATED [ChEBI:]
synonym: "tabersonine(1+)" RELATED [ChEBI:]
synonym: "tabersoninium" RELATED [ChEBI:]
synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H25N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16776
is_a: CHEBI:60521

[Term]
id: CHEBI:58193
name: 3alpha(S)-strictosidinium(1+)
def: "Conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3." []
synonym: "3alpha(S)-strictosidinium cation" RELATED [ChEBI:]
synonym: "(2S,3R,4S)-5-(methoxycarbonyl)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium-1-ylmethyl]-3-vinyl-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha(S)-strictosidinium" RELATED [ChEBI:]
synonym: "C27H35N2O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60521
relationship: is_conjugate_base_of CHEBI:17559

[Term]
id: CHEBI:58239
name: 16-hydroxytabersoninium
def: "The indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3." []
synonym: "(5alpha,9beta,12beta,19alpha)-16-hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-hydroxytabersoninium cation" RELATED [ChEBI:]
synonym: "16-hydroxytabersoninium(1+)" RELATED [ChEBI:]
synonym: "C21H25N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17699
is_a: CHEBI:60521

[Term]
id: CHEBI:57894
name: berbamuninium(2+)
def: "Dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3." []
synonym: "berbamunine(2+)" RELATED [ChEBI:]
synonym: "berbamuninium cation" RELATED [ChEBI:]
synonym: "berbamuninium" RELATED [ChEBI:]
synonym: "berbamunine cation" RELATED [ChEBI:]
synonym: "(1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H42N2O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16777
is_a: CHEBI:35274

[Term]
id: CHEBI:57902
name: 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium
def: "The conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3." []
synonym: "1-benzyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16804

[Term]
id: CHEBI:57909
name: kanamycin A 3'-phosphate(2+)
def: "The doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3." []
synonym: "kanamycin A 3'-phosphate dication" RELATED [ChEBI:]
synonym: "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H39N4O14P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYGWYFIZOSNIDM-CAFUKSGOSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16823
is_a: CHEBI:35274

[Term]
id: CHEBI:57920
name: bis(3-azaniumylpropyl)azanium
def: "The ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3." []
synonym: "bis(3-azaniumylpropyl)azanium(3+)" RELATED [ChEBI:]
synonym: "bis(3-azaniumylpropyl)azanium trication" RELATED [ChEBI:]
synonym: "N-(3-azaniumylpropyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-ammoniopropyl)propane-1,3-diaminium" RELATED [IUPAC:]
synonym: "C6H20N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16841
is_a: CHEBI:35274

[Term]
id: CHEBI:57929
name: 7''-O-phosphohygromycin B(1+)
def: "Conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3." []
synonym: "7''-O-phosphohygromycin B cation" RELATED [ChEBI:]
synonym: "(1S,2S,3R,4S,6R)-6-azaniumyl-2-[6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylazaniumyl)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39N3O16P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDJWTKQJOKVHBW-NZSRVPFOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16861
is_a: CHEBI:35274

[Term]
id: CHEBI:57933
name: oleandomycin(1+)
def: "The conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "oleandomycin ion" RELATED [ChEBI:]
synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleandomycin cation" RELATED [ChEBI:]
synonym: "C35H62NO12" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16869
is_a: CHEBI:35274

[Term]
id: CHEBI:57946
name: N-methylphenylethanolaminium
def: "The conjugate acid of N-methylphenylethanolamine; major species at pH 7.3." []
synonym: "(2-hydroxy-2-phenylethyl)(methyl)azanium" RELATED [ChEBI:]
synonym: "2-hydroxy-N-methyl-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methylphenylethanolaminium(1+)" RELATED [ChEBI:]
synonym: "N-methylphenylethanolaminium cation" RELATED [ChEBI:]
synonym: "C9H14NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CC(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16913
is_a: CHEBI:35274

[Term]
id: CHEBI:57971
name: hygromycin B(3+)
synonym: "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRRNUXAQVGOGFE-NZSRVPFOSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16976
is_a: CHEBI:35274

[Term]
id: CHEBI:589779
name: piperidinium
def: "The conjugate acid of piperidine; major species at pH 7.3." []
synonym: "piperidinium cation" RELATED [ChEBI:]
synonym: "piperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "piperidinium(1+)" RELATED [ChEBI:]
synonym: "piperidine" RELATED [UniProt:]
synonym: "C5H12N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[NH2+]CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:18049

[Term]
id: CHEBI:48633
name: piperidinium ion
synonym: "piperidinium ions" RELATED [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:43555
name: 1-(4-\{[(2-hydroxyethyl)amino]carbonyl\}benzyl)-1-methylpiperidinium
is_a: CHEBI:22702
is_a: CHEBI:48633

[Term]
id: CHEBI:47719
name: trans-1-(cycloheptylmethyl)-4-\{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino\}-1-ethylpiperidinium
is_a: CHEBI:48633
is_a: CHEBI:48613
is_a: CHEBI:36683
is_a: CHEBI:38835

[Term]
id: CHEBI:42893
name: 1-(2-\{4-[(4-carboxybutanoyl)amino]phenyl\}ethyl)-1-methylpiperidinium
def: "A monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." []
synonym: "N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION" RELATED [PDBeChem:]
synonym: "N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion" RELATED [ChEBI:]
synonym: "1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H29N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKJUVEGXNINONS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35735
is_a: CHEBI:48633

[Term]
id: CHEBI:61207
name: anileridine(2+)
def: "A piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine." []
synonym: "ethyl 1-[2-(4-ammoniophenyl)ethyl]-4-phenylpiperidinium-4-carboxylate" RELATED [ChEBI:]
synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate(2+)" RELATED [ChEBI:]
synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine(2+)" RELATED [ChEBI:]
synonym: "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-beta-(p-aminophenyl)ethylnormeperidine(2+)" RELATED [ChEBI:]
synonym: "C22H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48633
relationship: is_conjugate_acid_of CHEBI:61203

[Term]
id: CHEBI:61236
name: flavoxate(1+)
def: "A piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate." []
synonym: "flavoxate cation" RELATED [ChEBI:]
synonym: "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26NO4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48633
relationship: is_conjugate_acid_of CHEBI:5088

[Term]
id: CHEBI:566789
name: ethylaminium
def: "The conjugate acid of ethylamine; major species at pH 7.3." []
synonym: "ethylaminium(1+)" RELATED [ChEBI:]
synonym: "ethylaminium cation" RELATED [ChEBI:]
synonym: "ethylamine" RELATED [UniProt:]
synonym: "ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N" RELATED FORMULA [ChEBI:]
synonym: "CC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:15862

[Term]
id: CHEBI:350546
name: serotonin(1+)
def: "The conjugate acid of serotonin; major species at pH 7.3." []
synonym: "serotonin" RELATED [UniProt:]
synonym: "2-(5-hydroxy-1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "serotonin cation" RELATED [ChEBI:]
synonym: "C10H13N2O" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:28790

[Term]
id: CHEBI:327995
name: tyraminium
def: "The conjugate acid of tyramine; major species at pH 7.3." []
synonym: "tyraminium cation" RELATED [ChEBI:]
synonym: "2-(4-hydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyraminium(1+)" RELATED [ChEBI:]
synonym: "tyramine" RELATED [UniProt:]
synonym: "C8H12NO" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:15760

[Term]
id: CHEBI:326268
name: 1,4-butanediammonium
def: "The dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3." []
synonym: "putrescinium(2+)" RELATED [ChEBI:]
synonym: "putrescinium dication" RELATED [ChEBI:]
synonym: "butane-1,4-diaminium" RELATED [IUPAC:]
synonym: "putrescine" RELATED [UniProt:]
synonym: "butane-1,4-bis(aminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H14N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:17148

[Term]
id: CHEBI:225238
name: benzylaminium
def: "The conjugate acid of benzylamine; major product at pH 7.3." []
synonym: "phenylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzylamine" RELATED [UniProt:]
synonym: "benzylammmonium" RELATED [ChEBI:]
synonym: "benzylaminium(1+)" RELATED [ChEBI:]
synonym: "benzylaminium cation" RELATED [ChEBI:]
synonym: "phenylmethylaminium" RELATED [ChEBI:]
synonym: "C7H10N" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:40538

[Term]
id: CHEBI:57993
name: (S)-N-methylcoclaurinium(1+)
def: "The conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3." []
synonym: "(S)-N-methylcoclaurinium cation" RELATED [ChEBI:]
synonym: "(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17041
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:57996
name: nororientalinium(1+)
def: "The conjugate acid of nororientaline; major species at pH 7.3." []
synonym: "nororientalinium" RELATED [ChEBI:]
synonym: "7-hydroxy-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nororientalinium cation" RELATED [ChEBI:]
synonym: "C18H22NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17048
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58010
name: (S)-3'-hydroxy-N-methylcoclaurinium(1+)
def: "The conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3." []
synonym: "(1S)-1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3'-hydroxy-N-methylcoclaurinium" RELATED [ChEBI:]
synonym: "(S)-3'-hydroxy-N-methylcoclaurinium cation" RELATED [ChEBI:]
synonym: "C18H22NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17079
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58012
name: strictosidine aglycone(1+)
def: "Conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3." []
synonym: "strictosidine aglycone cation" RELATED [ChEBI:]
synonym: "(1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H25N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17096
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58025
name: octopaminium
def: "The conjugate acid of octopamine; major species at pH 7.3." []
synonym: "2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium" RELATED [ChEBI:]
synonym: "4-(2-azaniumyl-1-hydroxyethyl)phenol" RELATED [ChEBI:]
synonym: "octopaminium cation" RELATED [ChEBI:]
synonym: "4-(2-ammonio-1-hydroxyethyl)phenol" RELATED [ChEBI:]
synonym: "octopaminium(1+)" RELATED [ChEBI:]
synonym: "2-hydroxy-2-(4-hydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17134
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58029
name: cysteaminium
def: "The conjugate acid of cysteamine; major species at pH 7.3." []
synonym: "cysteaminium(1+)" RELATED [ChEBI:]
synonym: "beta-ammonioethylthiol" RELATED [ChEBI:]
synonym: "2-sulfanylethan-1-aminium" RELATED [ChEBI:]
synonym: "2-ammonioethanethiol" RELATED [ChEBI:]
synonym: "cysteaminium cation" RELATED [ChEBI:]
synonym: "2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8NS" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17141
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58037
name: O-demethylpuromycin(1+)
def: "The conjugate acid of O-demethylpuromycin; major species at pH 7.3." []
synonym: "O-demethylpuromycin cation" RELATED [ChEBI:]
synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosiniumamido)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28N7O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVZJDPXVSWFFJJ-YXDKPKCJSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:17161

[Term]
id: CHEBI:58039
name: N-methylputrescinium(2+)
def: "Dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3." []
synonym: "N-methylbutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-azaniumylbutyl)(methyl)azanium" RELATED [ChEBI:]
synonym: "N-methylputrescinium dication" RELATED [ChEBI:]
synonym: "C5H16N2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17166

[Term]
id: CHEBI:58061
name: salutaridinium(1+)
def: "The conjugate acid of salutaridine; major species at pH 7.3." []
synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "salutaridine cation" RELATED [ChEBI:]
synonym: "salutaridine(1+)" RELATED [ChEBI:]
synonym: "salutaridinium cation" RELATED [ChEBI:]
synonym: "C19H22NO4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17225
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58093
name: homoserinium lactone
def: "The conjugate acid of homoserine lactone; major species at pH 7.3." []
synonym: "2-oxooxolan-3-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoserinium lactone(1+)" RELATED [ChEBI:]
synonym: "homoserinium lactone cation" RELATED [ChEBI:]
synonym: "2-oxotetrahydrofuran-3-aminium" RELATED [IUPAC:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17289
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58097
name: morphine(1+)
def: "The conjugate acid of morphine arising from protonatijon of the tertiary amino group; major species at pH 7.3." []
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "morphine cation" RELATED [ChEBI:]
synonym: "C17H20NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17303
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58101
name: N(1)-acetylsperminium(3+)
def: "Trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3." []
synonym: "N(1)-acetylsperminium trication" RELATED [ChEBI:]
synonym: "N-(3-acetamidopropyl)-N'-(3-azaniumylpropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H31N4O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUNURVWAJRRUAV-UHFFFAOYSA-Q" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17312

[Term]
id: CHEBI:58113
name: L-2-ammoniohexano-6-lactam
def: "The conjugate acid of L-2-aminohexano-6-lactam; major species at pH 7.3." []
synonym: "(3S)-2-oxoazepan-3-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-ammoniohexano-6-lactam(1+)" RELATED [ChEBI:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17342
is_a: CHEBI:35274

[Term]
id: CHEBI:58138
name: N-caffeoylputrescinium(1+)
def: "The conjugate acid of N-caffeoylputrescine; major species at pH 7.3." []
synonym: "N-caffeoylputrescinium cation" RELATED [ChEBI:]
synonym: "4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino}butan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTZNZCYTXQYEHT-GQCTYLIASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:17417

[Term]
id: CHEBI:58144
name: (R)-reticulinium(1+)
def: "The conjugate acid of (R)-reticuline; major species at pH 7.3." []
synonym: "(R)-reticulinium cation" RELATED [ChEBI:]
synonym: "(R)-reticulinium" RELATED [ChEBI:]
synonym: "(1R)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17428
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58155
name: N-methyltyraminium
def: "The conjugate acid of N-methyltyramine; major species at pH 7.3." []
synonym: "N-methyltyraminium cation" RELATED [ChEBI:]
synonym: "N-methyltyraminium(1+)" RELATED [ChEBI:]
synonym: "2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14NO" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17458

[Term]
id: CHEBI:58164
name: (S)-atropinium
def: "The conjugate acid of (S)-atropine arising from protonatijon of the tertiary amino group; major species at pH 7.3." []
synonym: "(S)-atropinium cation" RELATED [ChEBI:]
synonym: "(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-atropinium(1+)" RELATED [ChEBI:]
synonym: "C17H24NO3" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17486
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58182
name: (S)-6-hydroxynicotinium(1+)
def: "The conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3." []
synonym: "(S)-6-hydroxynicotinium" RELATED [ChEBI:]
synonym: "(2S)-2-(6-hydroxypyridin-3-yl)-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-6-hydroxynicotinium cation" RELATED [ChEBI:]
synonym: "C10H15N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC[NH+]1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-VIFPVBQESA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17532
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58213
name: ammonioacetaldehyde
def: "An organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3." []
synonym: "ammonioacetaldehyde(1+)" RELATED [ChEBI:]
synonym: "ammonioacetaldehyde cation" RELATED [ChEBI:]
synonym: "2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxoethan-1-aminium" RELATED [ChEBI:]
synonym: "C2H6NO" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17628

[Term]
id: CHEBI:58234
name: 3-hydroxyquininium
def: "An organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "(8alpha,9R)-3,9-dihydroxy-6'-methoxycinchonan-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyquininium cation" RELATED [ChEBI:]
synonym: "3-hydroxyquininium(1+)" RELATED [ChEBI:]
synonym: "C20H25N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17685
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:58253
name: (S)-norcoclaurinium(1+)
def: "An organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3." []
synonym: "(S)-norcoclaurinium cation" RELATED [ChEBI:]
synonym: "(S)-norcoclaurinium" RELATED [ChEBI:]
synonym: "(1S)-6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17729
is_a: CHEBI:35274

[Term]
id: CHEBI:58263
name: N-acetylputrescinium
def: "An ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3." []
synonym: "N-acetylputrescinium cation" RELATED [ChEBI:]
synonym: "N-acetylputrescinium(1+)" RELATED [ChEBI:]
synonym: "4-acetamidobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17768
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58264
name: 4-ammoniobutanal
def: "An ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3." []
synonym: "4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ammoniobutanal(1+)" RELATED [ChEBI:]
synonym: "4-ammoniobutanal cation" RELATED [ChEBI:]
synonym: "C4H10NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17769

[Term]
id: CHEBI:58295
name: S-acetylcysteaminium
def: "The organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3." []
synonym: "S-acetylcysteaminium(1+)" RELATED [ChEBI:]
synonym: "S-acetylcysteaminium cation" RELATED [ChEBI:]
synonym: "2-(acetylsulfanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10NOS" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)SCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17853
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58299
name: 3-dehydrosphinganinium(1+)
def: "An ammonium ion that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3." []
synonym: "3-dehydrosphinganinium cation" RELATED [ChEBI:]
synonym: "3-dehydrosphinganinium" RELATED [ChEBI:]
synonym: "(2S)-1-hydroxy-3-oxooctadecan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H38NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17862
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58318
name: N-carbamoylputrescinium(1+)
def: "An ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3." []
synonym: "4-(carbamoylamino)butan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-carbamoylputrescinium cation" RELATED [ChEBI:]
synonym: "(4-azaniumylbutyl)urea" RELATED [ChEBI:]
synonym: "C5H14N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17902

[Term]
id: CHEBI:58320
name: ammonioacetone
def: "An ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3." []
synonym: "ammonioacetone(1+)" RELATED [ChEBI:]
synonym: "ammonioacetone cation" RELATED [ChEBI:]
synonym: "2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:17906

[Term]
id: CHEBI:58324
name: N(1)-acetylspermidinium(2+)
def: "A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3." []
synonym: "N-(3-acetamidopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1)-acetylspermidine" RELATED [UniProt:]
synonym: "N(1)-acetylspermidinium" RELATED [ChEBI:]
synonym: "N(1)-acetylspermidinium dication" RELATED [ChEBI:]
synonym: "C9H23N3O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC[NH2+]CCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:17927
is_a: CHEBI:25697

[Term]
id: CHEBI:58374
name: 3-ammoniopropanal
def: "An organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3." []
synonym: "3-ammoniopropanal(1+)" RELATED [ChEBI:]
synonym: "3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:18090

[Term]
id: CHEBI:58382
name: 5-ammoniopentanamide
def: "An organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3." []
synonym: "5-ammmoniovaleramide cation" RELATED [ChEBI:]
synonym: "5-ammmoniovaleramide" RELATED [ChEBI:]
synonym: "5-ammoniopentanamide cation" RELATED [ChEBI:]
synonym: "5-amino-5-oxopentan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carbamoylbutan-1-aminium" RELATED [ChEBI:]
synonym: "C5H13N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18120
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:58389
name: trimethylammonium
def: "An ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3." []
synonym: "trimethylazanium cation" RELATED [ChEBI:]
synonym: "trimethylazanium" RELATED [ChEBI:]
synonym: "N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylammonium cation" RELATED [ChEBI:]
synonym: "C3H10N" RELATED FORMULA [ChEBI:]
synonym: "C[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18139
is_a: CHEBI:35274

[Term]
id: CHEBI:58390
name: N(6')-acetylkanamycin B(4+)
def: "A quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3." []
synonym: "N(6')-acetylkanamycin B tetracation" RELATED [ChEBI:]
synonym: "(1R,2S,3S,4R,6S)-4,6-diazaniumyl-3-[(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 6-acetamido-2-azaniumyl-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H43N5O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNRAWAXQAGKBK-HLIGCJFYSA-R" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18142
is_a: CHEBI:25697
is_a: CHEBI:35274

[Term]
id: CHEBI:61153
name: clenbuterol(1+)
def: "The ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom." []
synonym: "C12H19Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:174690

[Term]
id: CHEBI:61170
name: metoclopramide(1+)
def: "An ammonium ion obtained by protonation of the tertiary amino group of metoclopramide." []
synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:107736
relationship: is_conjugate_base_of CHEBI:61172

[Term]
id: CHEBI:61172
name: metoclopramide(2+)
def: "An ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide." []
synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:61170

[Term]
id: CHEBI:61177
name: eletriptan(1+)
def: "An ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan." []
synonym: "(2R)-1-methyl-2-({5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27N2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:50922

[Term]
id: CHEBI:61192
name: buclizine(2+)
def: "An ammonium ion that results from the protonation of both of the nitrogens of buclizine." []
synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H35ClN2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:3205

[Term]
id: CHEBI:61202
name: carteolol(1+)
def: "The ammonium ion resulting from the protonation of the side-chain amino group of carteolol." []
synonym: "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:3437

[Term]
id: CHEBI:61214
name: promethazine(1+)
def: "An ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine." []
synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "promethazinium" RELATED [ChEBI:]
synonym: "promethazine cation" RELATED [ChEBI:]
synonym: "C17H21N2S" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:8461

[Term]
id: CHEBI:61269
name: scopolamine(1+)
def: "The ammonium ion resulting from the protonation of the amino group of scopolamine." []
synonym: "(-)-hyoscine(1+)" RELATED [ChEBI:]
synonym: "scopolamine cation" RELATED [ChEBI:]
synonym: "hyoscine cation" RELATED [ChEBI:]
synonym: "6,7-epoxytropine tropate(1+)" RELATED [ChEBI:]
synonym: "(-)-hyoscine cation" RELATED [ChEBI:]
synonym: "6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate(1+)" RELATED [ChEBI:]
synonym: "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)" RELATED [ChEBI:]
synonym: "(-)-scopolamine(1+)" RELATED [ChEBI:]
synonym: "alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)" RELATED [ChEBI:]
synonym: "(-)-scopolamine cation" RELATED [ChEBI:]
synonym: "C17H22NO4" RELATED FORMULA [ChEBI:]
synonym: "C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16794

[Term]
id: CHEBI:42677
name: (2R)-2-hydroxypropylammonium
def: "An ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol." []
synonym: "(2R)-2-hydroxypropan-1-aminium" RELATED [PDBeChem:]
synonym: "2-HYDROXY-PROPYL-AMMONIUM" RELATED [PDBeChem:]
synonym: "(2R)-2-hydroxypropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H10NO" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:15675

[Term]
id: CHEBI:42939
name: cyclohexylammonium
def: "An ammonium ion resulting from the protonation of the amino group of cyclohexylamine." []
synonym: "cyclohexanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYCLOHEXYLAMMONIUM ION" RELATED [PDBeChem:]
synonym: "C6H14N" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:15773

[Term]
id: CHEBI:45725
name: spermine(4+)
def: "An ammonium ion obtained by the protonation of all four amino groups of spermine." []
synonym: "N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "SPERMINE (FULLY PROTONATED FORM)" RELATED [PDBeChem:]
synonym: "spermine (fully protonated)" RELATED [ChEBI:]
synonym: "C10H30N4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-R" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:15746

[Term]
id: CHEBI:62101
name: acebutolol(1+)
def: "An ammonium ion that results from the protonation of the amine nitrogen of acebutolol." []
synonym: "3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:2379
is_a: CHEBI:35274

[Term]
id: CHEBI:62214
name: 5-hydroxykynurenaminium(1+)
def: "An ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3." []
synonym: "5-hydroxykynurenaminium cation" RELATED [ChEBI:]
synonym: "5-hydroxykynurenamine" RELATED [UniProt:]
synonym: "3-(2-amino-5-hydroxyphenyl)-3-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxykynurenamine(1+)" RELATED [ChEBI:]
synonym: "C9H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(O)cc1C(=O)CC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:28715

[Term]
id: CHEBI:62495
name: D-glucosylsphingosine(1+)
def: "An ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3." []
synonym: "D-glucosylsphingosine" RELATED [UniProt:]
synonym: "(2S,3R,4E)-1-(D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H48NO7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHJTWTPUPVQKNA-WNCZHHJSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:4177

[Term]
id: CHEBI:62526
name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+)
def: "An ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3." []
synonym: "(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol" RELATED [UniProt:]
synonym: "aminopentol(1+)" RELATED [ChEBI:]
synonym: "HFB1(1+)" RELATED [ChEBI:]
synonym: "(2S,3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H48NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWWVLQOLROBFTD-GADKELDLSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:62519

[Term]
id: CHEBI:41983
name: 4'-epidoxorubicinium
def: "An ammonium ion resulting in the protonation of the amino group of 4'-epidoxorubicin." []
synonym: "4'-EPIDOXORUBICIN" RELATED [PDBeChem:]
synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H30NO11" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47898
is_a: CHEBI:35274

[Term]
id: CHEBI:63107
name: arformoterol(1+)
def: "An ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol." []
synonym: "(-)-formoterol(1+)" RELATED [ChEBI:]
synonym: "(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-formoterol(1+)" RELATED [ChEBI:]
synonym: "C19H25N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:408174

[Term]
id: CHEBI:63111
name: formoterol(1+)
def: "A racemate consisting of equal amounts of arformoterol(1+) and (S,S)-formoterol(1+)." []
synonym: "(+-)-formoterol(1+)" RELATED [ChEBI:]
synonym: "rac-(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911
relationship: is_conjugate_acid_of CHEBI:5147

[Term]
id: CHEBI:63110
name: (S,S)-formoterol(1+)
def: "An ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol." []
synonym: "(+)-formoterol(1+)" RELATED [ChEBI:]
synonym: "(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-ORAYPTAESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:63081
is_a: CHEBI:25697

[Term]
id: CHEBI:63113
name: fingolimod(1+)
def: "An organic cation that is the conjugate acid of fingolimod." []
synonym: "1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "fingolimod cation" RELATED [ChEBI:]
synonym: "C19H34NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:63115

[Term]
id: CHEBI:63218
name: pramipexole(2+)
def: "An ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole." []
synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N3S" RELATED FORMULA [ChEBI:]
synonym: "CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+2/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:8356

[Term]
id: CHEBI:63309
name: mycinamicin cation
def: "An organic cation obtained by protonation of any mycinamicin." []
synonym: "mycinamicin cations" RELATED [ChEBI:]
is_a: CHEBI:35274
is_a: CHEBI:25697

[Term]
id: CHEBI:63308
name: mycinamicin III(1+)
def: "A mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group." []
synonym: "mycinamicin III cation" RELATED [ChEBI:]
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H60NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIDCOOKEJFXFI-WKUFBULYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63309

[Term]
id: CHEBI:63310
name: mycinamicin IV(1+)
def: "A mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group." []
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "mycinamicin IV cation" RELATED [ChEBI:]
synonym: "C37H62NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTIHDIIXPQOFR-JMHKOBKLSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63309

[Term]
id: CHEBI:63311
name: mycinamicin VI(1+)
def: "A mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group." []
synonym: "mycinamicin VI cation" RELATED [ChEBI:]
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H58NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORPUAOXOPLNKNG-GEUQSOIWSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63309

[Term]
id: CHEBI:63307
name: 10-deoxymethymycin(1+)
def: "An ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3." []
synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylammonio)-beta-D-xylo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic YC 17(1+)" RELATED [ChEBI:]
synonym: "10-deoxymethymycin" RELATED [UniProt:]
synonym: "YC-17(1+)" RELATED [ChEBI:]
synonym: "C25H44NO6" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZGHWPQKGWXOHD-NHLONWFASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50860
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:29706

[Term]
id: CHEBI:58942
name: amino-acid cation residue
def: "An amino-acid residue protonated on nitrogen." []
synonym: "amino-acid cation residues" RELATED [ChEBI:]
is_a: CHEBI:33702

[Term]
id: CHEBI:58943
name: alpha-amino-acid cation residue
def: "An amino-acid cation residue in which the site of protonation is on the alpha-amino nitrogen." []
synonym: "alpha-amino-acid cation residues" RELATED [ChEBI:]
is_a: CHEBI:58942

[Term]
id: CHEBI:58839
name: N(6)-dihydrolipoyl-L-lysinium(1+) residue
def: "N(6)-Dihydrolipoyl-L-lysine residue protonated on the nitrogen at C-2." []
synonym: "C14H27N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:50746

[Term]
id: CHEBI:57280
name: N(6)-lipoyl-L-lysinium(1+) residue
def: "N(6)-Lipoyl-L-lysine residue protonated on the nitrogen at C-2." []
synonym: "C14H25N2O2S2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:14919
is_a: CHEBI:58943

[Term]
id: CHEBI:57281
name: N(6)-(S(8)-ammoniomethyldihydrolipoyl)-L-lysinium(2+) residue
def: "N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue protonated on both the alpha- and side-chain amino groups." []
synonym: "C15H31N3O2S2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:14949
is_a: CHEBI:58943

[Term]
id: CHEBI:57616
name: L-methioninium residue
def: "L-Methionine residue protonated on nitrogen." []
synonym: "C5H10NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:16044

[Term]
id: CHEBI:58699
name: L-methioninium (S)-S-oxide residue
def: "L-methionine (S)-S-oxide residue protonated on nitrogen." []
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:44120

[Term]
id: CHEBI:58706
name: L-methioninium (R)-S-oxide residue
def: "L-methionine (R)-S-oxide residue protonated on nitrogen." []
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:45764

[Term]
id: CHEBI:57750
name: N(tele)-methyl-L-histidinium residue
def: "N(tele)-methyl-L-histidine residue protonated on the alpha-nitrogen." []
synonym: "C7H10N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:16367

[Term]
id: CHEBI:57862
name: diphthamide(2+) residue
def: "Diphthamide residue protonated on the alpha-nitrogen." []
synonym: "C13H23N5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58943
relationship: is_conjugate_acid_of CHEBI:16692

[Term]
id: CHEBI:30286
name: tetraphenylstibonium
def: "A polyatomic cation consisting of four phenyl groups attached to stibonium." []
synonym: "TETRAPHENYLANTIMONIUM ION" RELATED [PDBeChem:]
synonym: "tetraphenylstibanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbPh4](+)" RELATED [ChEBI:]
synonym: "tetraphenylantimonium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylstibonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbPh4(+)" RELATED [IUPAC:]
synonym: "C24H20Sb" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZOUUWBVOLRGQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30292
is_a: CHEBI:33702

[Term]
id: CHEBI:30287
name: (3,4-dihydroxyphenyl)(triphenyl)arsonium
def: "An arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings." []
synonym: "(3,4-dihydroxyphenyl)(triphenyl)arsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM" RELATED [PDBeChem:]
synonym: "C24H20AsO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYGYLFIDAXGERM-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:9501
is_a: CHEBI:33702
is_a: CHEBI:62607

[Term]
id: CHEBI:62607
name: arsonium ion
def: "Arsonium, AsH4(+), and derivatives formed by substitution by univalent groups." []
synonym: "arsonium ions" RELATED [ChEBI:]
is_a: CHEBI:33702
is_a: CHEBI:22632

[Term]
id: CHEBI:30272
name: arsonium
def: "An arsonium ion that has formula AsH4." []
synonym: "arsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH4](+)" RELATED [ChEBI:]
synonym: "AsH4(+)" RELATED [IUPAC:]
synonym: "arsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH4" RELATED FORMULA [ChEBI:]
synonym: "[H][As+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH4/h1H4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUEDNLCYHKSELL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:47217
is_a: CHEBI:62607

[Term]
id: CHEBI:29842
name: arsaniumyl group
synonym: "-AsH3(+)" RELATED [IUPAC:]
synonym: "arsaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33106
name: tetraethylarsonium
def: "An arsonium ion consisting of four ethyl groups attached to a central arsonium." []
synonym: "tetraethylarsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraethylarsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsEt4](+)" RELATED [ChEBI:]
synonym: "TETRAETHYLARSONIUM ION" RELATED [PDBeChem:]
synonym: "AsEt4(+)" RELATED [IUPAC:]
synonym: "tetraethylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20As" RELATED FORMULA [ChEBI:]
synonym: "CC[As+](CC)(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFWXBFLSSRYKCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30272
is_a: CHEBI:62607

[Term]
id: CHEBI:9501
name: tetraphenylarsonium
def: "An arsonium ion consisting of four phenyl groups attached to a central arsonium." []
synonym: "tetraphenylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylarsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetraphenylarsonium" EXACT [KEGG COMPOUND:]
synonym: "TETRAPHENYL-ARSONIUM" RELATED [PDBeChem:]
synonym: "tetraphenylarsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsPh4(+)" RELATED [IUPAC:]
synonym: "[AsPh4](+)" RELATED [ChEBI:]
synonym: "C24H20As" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJMJFVQKDBRMIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30272
is_a: CHEBI:62607

[Term]
id: CHEBI:44880
name: tetraphenylphosphonium
alt_id: CHEBI:44877
alt_id: CHEBI:9502
def: "A polyatomic cation consisting of four phenyl groups attached to a central phosphonium." []
synonym: "TETRAPHENYLPHOSPHONIUM" EXACT [PDBeChem:]
synonym: "tetraphenylphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PPh4](+)" RELATED [ChEBI:]
synonym: "tetraphenylphosphonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylphosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PPh4(+)" RELATED [IUPAC:]
synonym: "Tetraphenylphosphonium" EXACT [KEGG COMPOUND:]
synonym: "C24H20P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USFPINLPPFWTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33702
relationship: has_parent_hydride CHEBI:30282

[Term]
id: CHEBI:36874
name: radical cation
synonym: "cation radical" RELATED [IUPAC:]
synonym: "radical cations" RELATED [ChEBI:]
synonym: "radical cation" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36875
is_a: CHEBI:36916

[Term]
id: CHEBI:36879
name: inorganic radical cation
synonym: "inorganic radical cations" RELATED [ChEBI:]
synonym: "inorganic cation radical" RELATED [ChEBI:]
is_a: CHEBI:36878
is_a: CHEBI:36874

[Term]
id: CHEBI:30074
name: dibromine(.1+)
def: "A diatomic bromine that has formula Br2." []
synonym: "Br2(.+)" RELATED [IUPAC:]
synonym: "[Br2](.+)" RELATED [ChEBI:]
synonym: "dibromine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "Br[Br+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZABTPRDHYVJNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:36889

[Term]
id: CHEBI:29419
name: dichlorine(.1+)
def: "A diatomic chlorine that has formula Cl2." []
synonym: "dichlorine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2(.+)" RELATED [IUPAC:]
synonym: "[Cl2](.+)" RELATED [ChEBI:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cl+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPYDCMMBWLZPDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33435
is_a: CHEBI:36879

[Term]
id: CHEBI:30237
name: difluorine(.1+)
def: "A diatomic fluorine that has formula F2." []
synonym: "difluorine(1+)" RELATED [IUPAC:]
synonym: "[F2](.+)" RELATED [ChEBI:]
synonym: "F2(+)" RELATED [IUPAC:]
synonym: "F2+" RELATED [NIST Chemistry WebBook:]
synonym: "difluorine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "F[F+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCZTVBPMAMPCIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:36890

[Term]
id: CHEBI:36899
name: diiodine(.1+)
def: "A diatomic iodine that has formula I2." []
synonym: "diiodine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[I2](.+)" RELATED [ChEBI:]
synonym: "I2(.+)" RELATED [IUPAC:]
synonym: "I2" RELATED FORMULA [ChEBI:]
synonym: "I[I+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWDXVHOURQOCIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36891
is_a: CHEBI:36879

[Term]
id: CHEBI:29293
name: dihydrogen(.1+)
def: "An elemental hydrogen that has formula H2." []
synonym: "dihydrogen(1+)" RELATED [ChEBI:]
synonym: "dihydrogen(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2+" RELATED [NIST Chemistry WebBook:]
synonym: "(H2)(.+)" RELATED [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[H][H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33260
is_a: CHEBI:36879

[Term]
id: CHEBI:29297
name: diprotium(.1+)
def: "A dihydrogen(.1+) that has formula H2." []
synonym: "diprotium(1+)" RELATED [ChEBI:]
synonym: "((1)H2)(.+)" RELATED [IUPAC:]
synonym: "diprotium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[1H][1H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/q+1/i1+0H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-HXFQMGJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29293

[Term]
id: CHEBI:29295
name: dideuterium(.1+)
def: "A dihydrogen(.1+) that has formula D2." []
synonym: "D2(.+)" RELATED [IUPAC:]
synonym: "((2)H2)(.+)" RELATED [IUPAC:]
synonym: "dideuterium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dideuterium(1+)" RELATED [ChEBI:]
synonym: "D2" RELATED FORMULA [ChEBI:]
synonym: "[2H][2H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/q+1/i1+1D" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-VVKOMZTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29293

[Term]
id: CHEBI:29296
name: ditritium(.1+)
def: "A dihydrogen(.1+) that has formula T2." []
synonym: "((3)H2)(.+)" RELATED [IUPAC:]
synonym: "ditritium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "T2(.+)" RELATED [IUPAC:]
synonym: "ditritium(1+)" RELATED [ChEBI:]
synonym: "T2" RELATED FORMULA [ChEBI:]
synonym: "[3H][3H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/q+1/i1+2T" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-JMRXTUGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29293

[Term]
id: CHEBI:29324
name: dihydridosulfur(.1+)
def: "A sulfur hydride that has formula H2S." []
synonym: "sulfaniumyl" RELATED [IUPAC:]
synonym: "H2S(.+)" RELATED [IUPAC:]
synonym: "[SH2](.+)" RELATED [ChEBI:]
synonym: "dihydridosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S" RELATED FORMULA [ChEBI:]
synonym: "[H][S+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZLIRJTVVIBARZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
is_a: CHEBI:36879

[Term]
id: CHEBI:30446
name: dihydridotellurium(.1+)
def: "A tellurium hydride that has formula H2Te." []
synonym: "[TeH2](.+)" RELATED [ChEBI:]
synonym: "H2Te+" RELATED [NIST Chemistry WebBook:]
synonym: "dihydridotellurium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te(.+)" RELATED [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OENMIUZLVPTFAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649
is_a: CHEBI:36879

[Term]
id: CHEBI:29276
name: dinitrogen(.1+)
def: "A diatomic nitrogen that has formula N2." []
synonym: "N2(.+)" RELATED [IUPAC:]
synonym: "dinitrogen(.1+)" EXACT [IUPAC:]
synonym: "(N2)(.+)" RELATED [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "N#[N+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLMUTJUZGFVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33266
is_a: CHEBI:36879

[Term]
id: CHEBI:30492
name: dioxidaniumyl
def: "An inorganic radical cation that has formula H2O2." []
synonym: "bis(hydridooxygen)(O--O)(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOH(.+)" RELATED [IUPAC:]
synonym: "[HOOH](.+)" RELATED [ChEBI:]
synonym: "dioxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOH+" RELATED [NIST Chemistry WebBook:]
synonym: "H2O2" RELATED FORMULA [ChEBI:]
synonym: "O[OH+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2/c1-2/h1-2H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLOMDXCKVWDSAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879

[Term]
id: CHEBI:29372
name: dioxygen(.1+)
def: "A diatomic oxygen that has formula O2." []
synonym: "dioxidanyliumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(O2)(+)" RELATED [IUPAC:]
synonym: "O2(.+)" RELATED [IUPAC:]
synonym: "[O2](.+)" RELATED [ChEBI:]
synonym: "dioxygen(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "O=[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMHJKRGRIJONSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33263
is_a: CHEBI:36879

[Term]
id: CHEBI:33476
name: diphosphorus(.1+)
def: "A diatomic phosphorus that has formula P2." []
synonym: "diphosphorus(.1+)" EXACT [ChEBI:]
synonym: "diphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P#P(.+)" RELATED [ChEBI:]
synonym: "P2(+)" RELATED [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "P#[P+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQBFINVLXKPNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33475
is_a: CHEBI:36879

[Term]
id: CHEBI:29397
name: disulfur(.1+)
def: "A diatomic sulfur that has formula S2." []
synonym: "sulfur dimer, positive ion" RELATED [NIST Chemistry WebBook:]
synonym: "S2(.+)" RELATED [IUPAC:]
synonym: "[S2](.+)" RELATED [ChEBI:]
synonym: "disulfur(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "S=[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUWMVWRPXKPVMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33412
is_a: CHEBI:36879

[Term]
id: CHEBI:30221
name: helium(.1+)
def: "A monoatomic helium that has formula He." []
synonym: "helium cation" RELATED [NIST Chemistry WebBook:]
synonym: "helium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He(.+)" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLNXTEZOQCZJBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33315
is_a: CHEBI:36879

[Term]
id: CHEBI:29823
name: oxidosulfur(.1+)
def: "A sulfur oxide that has formula OS." []
synonym: "oxidosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO(.+)" RELATED [IUPAC:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "O=[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OS/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYYOEZLVUNBAAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:48154

[Term]
id: CHEBI:30137
name: trihydridoaluminium(.1+)
def: "An aluminium hydride that has formula AlH3." []
synonym: "AlH3(.+)" RELATED [IUPAC:]
synonym: "trihydridoaluminium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlH3](.+)" RELATED [ChEBI:]
synonym: "alumaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3H/q+1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGETZQQDAYQULB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622
is_a: CHEBI:36879

[Term]
id: CHEBI:30290
name: trihydridoantimony(.1+)
def: "An antimony hydride that has formula H3Sb." []
synonym: "trihydridoantimony(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbH3(.+)" RELATED [IUPAC:]
synonym: "[SbH3](.+)" RELATED [ChEBI:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb.3H/q+1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKJVZIKVABFTKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:36918

[Term]
id: CHEBI:29841
name: trihydridoarsenic(.1+)
def: "An arsenic hydride that has formula AsH3." []
synonym: "[AsH3](.+)" RELATED [ChEBI:]
synonym: "arsaniumyl" RELATED [IUPAC:]
synonym: "trihydridoarsenic(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3+" RELATED [NIST Chemistry WebBook:]
synonym: "AsH3(.+)" RELATED [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTKWZIUEGOOERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822
is_a: CHEBI:36879

[Term]
id: CHEBI:30423
name: trihydridobismuth(.1+)
def: "A bismuth hydride that has formula BiH3." []
synonym: "[BiH3](.+)" RELATED [ChEBI:]
synonym: "bismuthaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridobismuth(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3(.+)" RELATED [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.3H/q+1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHGODZVRWHQISU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:37197

[Term]
id: CHEBI:30155
name: trihydridoboron(.1+)
def: "A boron hydride that has formula BH3." []
synonym: "[BH3](.+)" RELATED [ChEBI:]
synonym: "trihydridoboron(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boraniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3(.+)" RELATED [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H][B+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXFJCDMOWXLUFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588
is_a: CHEBI:36879

[Term]
id: CHEBI:29421
name: trihydridonitrogen(.1+)
def: "A nitrogen hydride that has formula H3N." []
synonym: "ammoniumyl" RELATED [IUPAC:]
synonym: "azaniumyl" RELATED [IUPAC:]
synonym: "trihydridonitrogen(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NH3)(.+)" RELATED [IUPAC:]
synonym: "NH3(+)" RELATED [NIST Chemistry WebBook:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXDYOSCCLBVICI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
is_a: CHEBI:36879

[Term]
id: CHEBI:30280
name: trihydridophosphorus(.1+)
def: "A phosphorus hydride that has formula H3P." []
synonym: "[PH3](.+)" RELATED [ChEBI:]
synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3(.+)" RELATED [IUPAC:]
synonym: "trihydridophosphorus(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3+" RELATED [NIST Chemistry WebBook:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3P/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTXZMINRCDLQKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879
is_a: CHEBI:36879

[Term]
id: CHEBI:49988
name: krypton(.1+)
def: "A monoatomic krypton that has formula Kr." []
synonym: "krypton(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "krypton cation" RELATED [NIST Chemistry WebBook:]
synonym: "Kr(.+)" RELATED [IUPAC:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Kr/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRBLVWQHDVTIJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49987
is_a: CHEBI:36879

[Term]
id: CHEBI:49989
name: xenon(.1+)
def: "A monoatomic xenon that has formula Xe." []
synonym: "xenon cation" RELATED [NIST Chemistry WebBook:]
synonym: "xenon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xe(.+)" RELATED [IUPAC:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[Xe+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Xe/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBOIVMQJBOLCJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:49985

[Term]
id: CHEBI:49992
name: argon(.1+)
def: "A monoatomic argon that has formula Ar." []
synonym: "Ar(.+)" RELATED [IUPAC:]
synonym: "argon cation" RELATED [NIST Chemistry WebBook:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ar/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJVBHCCEUWWHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:49990

[Term]
id: CHEBI:49996
name: neon(.1+)
def: "A monoatomic neon that has formula Ne." []
synonym: "Ne(.+)" RELATED [IUPAC:]
synonym: "neon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "neon cation" RELATED [NIST Chemistry WebBook:]
synonym: "Ne" RELATED FORMULA [ChEBI:]
synonym: "[Ne+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ne/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LANGVOCUTJKVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49994
is_a: CHEBI:36879

[Term]
id: CHEBI:49998
name: radon(.1+)
def: "A monoatomic radon that has formula Rn." []
synonym: "radon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rn(.+)" RELATED [IUPAC:]
synonym: "radon cation" RELATED [NIST Chemistry WebBook:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[Rn+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJFSYGYNJBXNPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:49999

[Term]
id: CHEBI:30234
name: fluoridohydrogen(.1+)
def: "A hydrogen halide that has formula HF." []
synonym: "HF(+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoraniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoridohydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HF" RELATED FORMULA [ChEBI:]
synonym: "[F+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCZNJFDPFDGYDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36879
is_a: CHEBI:37140

[Term]
id: CHEBI:36881
name: organic radical cation
synonym: "organic radical cations" RELATED [ChEBI:]
synonym: "organic cation radical" RELATED [ChEBI:]
is_a: CHEBI:36880
is_a: CHEBI:25697
is_a: CHEBI:36874

[Term]
id: CHEBI:29439
name: methaniumyl
def: "An organic radical cation that has formula CH4." []
synonym: "tetrahydridocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4(.+)" RELATED [IUPAC:]
synonym: "methaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH4](.+)" RELATED [ChEBI:]
synonym: "CH4" RELATED FORMULA [ChEBI:]
synonym: "[H][C+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4/h1H4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEMLYXWOPCFOLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36881

[Term]
id: CHEBI:29333
name: oxidocarbon(.1+)
def: "An organic radical cation that has formula CO." []
synonym: "[CO](.+)" RELATED [ChEBI:]
synonym: "oxidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO(.+)" RELATED [IUPAC:]
synonym: "CO+" RELATED [NIST Chemistry WebBook:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C]#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOJPITGAFFYFJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014
is_a: CHEBI:36881

[Term]
id: CHEBI:30254
name: sulfidocarbon(.1+)
def: "An organic radical cation that has formula CS." []
synonym: "sulfidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon monosulfide, positive ion" RELATED [NIST Chemistry WebBook:]
synonym: "CS(.+)" RELATED [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C]#[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CS/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITHBHNXWPWSYRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36881

[Term]
id: CHEBI:62772
name: 5,6,7,8-tetrahydrobiopterin radical cation
def: "An organic radical cation derived from 5,6,7,8-tetrahydrobiopterin." []
synonym: "BH3(.1+)" RELATED [ChEBI:]
synonym: "BH4(.1+)" RELATED [ChEBI:]
synonym: "tetrahydrobiopterin(.1+)" RELATED [ChEBI:]
synonym: "tetrahydrobiopterin radical cation" RELATED [ChEBI:]
synonym: "5,6,7,8-tetrahydrobiopterin(.1+)" RELATED [ChEBI:]
synonym: "trihydrobiopterin(.1+)" RELATED [ChEBI:]
synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSZCPZWKNZVOLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36881

[Term]
id: CHEBI:36915
name: inorganic cation
synonym: "inorganic cations" RELATED [ChEBI:]
is_a: CHEBI:36914
is_a: CHEBI:36916

[Term]
id: CHEBI:60242
name: monovalent inorganic cation
def: "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of one." []
is_a: CHEBI:36915

[Term]
id: CHEBI:25697
name: organic cation
synonym: "organic cations" RELATED [ChEBI:]
is_a: CHEBI:25699
is_a: CHEBI:36916

[Term]
id: CHEBI:16366
name: anthocyanidin cation
alt_id: CHEBI:13837
alt_id: CHEBI:2751
alt_id: CHEBI:22572
def: "Aglycons of anthocyanin cations; they are oxygenated derivatives of flavylium (2-phenylchromenylium)." []
synonym: "anthocyanidin cations" RELATED [ChEBI:]
synonym: "anthocyanidins" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthocyanidin" RELATED [UniProt:]
synonym: "Anthocyanidin" RELATED [KEGG COMPOUND:]
relationship: has_parent_hydride CHEBI:36121
is_a: CHEBI:25697

[Term]
id: CHEBI:35218
name: anthocyanin cation
def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield anthocyanidins as coloured aglycons." []
synonym: "anthocyanin cations" RELATED [ChEBI:]
synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24400

[Term]
id: CHEBI:38697
name: anthocyanins
def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins." []
is_a: CHEBI:47916

[Term]
id: CHEBI:27475
name: cyanidin 3-O-beta-D-galactoside
alt_id: CHEBI:3973
alt_id: CHEBI:23428
def: "A beta-D-galactoside that has formula C21H21O11." []
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-galactoside" RELATED [KEGG COMPOUND:]
synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:35218

[Term]
id: CHEBI:16596
name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
alt_id: CHEBI:14040
alt_id: CHEBI:3977
alt_id: CHEBI:31443
alt_id: CHEBI:23432
def: "A rutinoside that has formula C33H41O20." []
synonym: "3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C33H41O20" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/p+1/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFVQFVIMSXBCOT-FCOOFPANSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26587
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:57830

[Term]
id: CHEBI:28426
name: cyanidin 3-O-beta-D-glucoside
alt_id: CHEBI:3974
alt_id: CHEBI:23429
def: "An anthocyanin cation that has formula C21H21O11." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Cyanidin 3-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:61318

[Term]
id: CHEBI:28215
name: cyanidin 3,3',5-tri-O-glucoside
alt_id: CHEBI:3971
alt_id: CHEBI:23426
def: "An anthocyanin cation that has formula C33H41O21." []
synonym: "5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3,5,3'-tri-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C33H41O21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOEXTKFPTHFWDY-PQFOCHFESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218

[Term]
id: CHEBI:31967
name: pelargonidin 3-O-beta-D-glucoside
def: "An anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." []
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [ChEBI:]
synonym: "Pelargonidin 3-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Pelargonidin-3-glucopyranoside" RELATED [ChemIDplus:]
synonym: "Pelargonidin-3-glucoside" RELATED [ChemIDplus:]
synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:]
synonym: "Pelargonidin 3-glucoside" RELATED [KEGG COMPOUND:]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:3978
name: cyanin
def: "An anthocyanin cation that has formula C27H31O16." []
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3,5-O-diglucoside" RELATED [KEGG COMPOUND:]
synonym: "Cyanin" EXACT [KEGG COMPOUND:]
synonym: "C27H31O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:28064
name: cyanidin 3-O-rutinoside
alt_id: CHEBI:23430
alt_id: CHEBI:3975
def: "A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position." []
synonym: "Cyanidin 3-rhamnoglucoside" RELATED [ChEBI:]
synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-rutinoside" EXACT [KEGG COMPOUND:]
synonym: "C27H31O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58546
is_a: CHEBI:26587

[Term]
id: CHEBI:32115
name: salvianin
def: "An anthocyanin cation that has formula C42H41O24." []
synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)" RELATED [ChEBI:]
synonym: "Salvianin" EXACT [KEGG COMPOUND:]
synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H41O24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJBHNEIXNNZROX-QBMVVDGVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218

[Term]
id: CHEBI:31121
name: 4'''-demalonylsalvianin
def: "An anthocyanin cation that has formula C39H39O21." []
synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)" RELATED [ChEBI:]
synonym: "Monodemalonylsalvianin" RELATED [KEGG COMPOUND:]
synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'''-Demalonylsalvianin" EXACT [KEGG COMPOUND:]
synonym: "C39H39O21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58638

[Term]
id: CHEBI:31966
name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
def: "An anthocyanin cation that has formula C36H37O18." []
synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [IUBMB:]
synonym: "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C36H37O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLLMLJXCGLXOIJ-AQAMAIGXSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58640

[Term]
id: CHEBI:55334
name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside
def: "A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position." []
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)" RELATED [KEGG COMPOUND:]
synonym: "C24H23O15" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNFHDAUGLIPVPU-XQKZCQIMSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58911

[Term]
id: CHEBI:55455
name: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside
def: "An anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups." []
synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delphinidin 3,5-diglucoside" RELATED [KEGG COMPOUND:]
synonym: "Delphin" RELATED [ChEBI:]
synonym: "C27H31O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCTGXGVGJYACEI-LCENJUANSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:55336
name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside
def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions." []
synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H33O20" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHLZPXCREROAPG-YEQKKNNOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58913

[Term]
id: CHEBI:55335
name: ternatin C5
def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions." []
synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H43O25" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTWWJFYJOBVFTF-KTEHMMPASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:58912

[Term]
id: CHEBI:55456
name: delphinidin 3,3',5-tri-O-glucoside
def: "An anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups." []
synonym: "Delphinidin 3,5,3'-triglucoside" RELATED [KEGG COMPOUND:]
synonym: "C33H41O22" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDAVXGXZAIUFTB-KCRRSQHJSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:31965
name: pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
def: "An anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." []
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "C24H23O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLZUBCUKXQFBKB-JZWLZXDTSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:31442
name: cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
def: "An anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." []
synonym: "Cyanidin-3-(6'-malonylglucoside)" RELATED [KEGG COMPOUND:]
synonym: "Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-(6'-O-malonylglucoside)" RELATED [KEGG COMPOUND:]
synonym: "C24H23O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROQLTZUOXIQBDO-JZWLZXDTSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:31463
name: delphinidin 3-O-beta-D-glucoside
def: "An anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." []
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delphinidin 3-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Delphinidin 3-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H21O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XENHPQQLDPAYIJ-PEVLUNPASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:35218

[Term]
id: CHEBI:31968
name: pelargonidin 3-O-rutinoside
def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position." []
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonidin 3-O-rutinoside" EXACT [KEGG COMPOUND:]
synonym: "C27H31O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFYOHQQBIKDHFT-ASZXTAQUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:26587
relationship: is_conjugate_acid_of CHEBI:60048

[Term]
id: CHEBI:31969
name: pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position." []
synonym: "Pelargonidin 3-rutinoside-5-glucopyranoside" RELATED [KEGG COMPOUND:]
synonym: "Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H41O19" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTMOEUVNNYCFEO-WYHZMSGGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
is_a: CHEBI:26587
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:60001

[Term]
id: CHEBI:61505
name: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside
def: "An anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C27H29O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLKOQFLYESIQLL-ZJNQYPEASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35218
relationship: is_conjugate_acid_of CHEBI:61317
is_a: CHEBI:22798

[Term]
id: CHEBI:36113
name: 3-hydroxy-2-phenylchromenylium
def: "An anthocyanidin cation that has formula C15H11O2." []
synonym: "3-hydroxy-2-phenylchromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2ccccc2[o+]c1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYLGOENUAIGTQA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:6584
name: luteolinidin
def: "An anthocyanidin cation that has formula C15H11O5." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolinidin" EXACT [KEGG COMPOUND:]
synonym: "C15H11O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:38695
name: anthocyanidin
def: "Aglycons of anthocyanins; they are oxygenated derivatives of flavylium (2-phenylchromenylium) salts." []
synonym: "anthocyanidins" RELATED [ChEBI:]
is_a: CHEBI:47916

[Term]
id: CHEBI:60835
name: leucoanthocyanidin
def: "Leucoanthocyanidins are flavans hydroxy-substituted at C-2 and C-3.  Further oxygenation may be present at other ring positions." []
synonym: "3,4-dihydroxyflavans" RELATED [ChEBI:]
synonym: "3,4-dihydroxyflavan" RELATED [SUBMITTER:]
synonym: "flavan-3,4-diol" RELATED [ChEBI:]
synonym: "leucoanthocyanidins" RELATED [ChEBI:]
synonym: "flavan-3,4-diols" RELATED [ChEBI:]
synonym: "C15H5O3R9" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:38695
is_a: CHEBI:38672

[Term]
id: CHEBI:25863
name: pelargonidin
def: "An anthocyanidin cation that has formula C15H11O5." []
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "pelargonidin" EXACT [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [ChemIDplus:]
synonym: "C15H11O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVFMGWDSJLBXDZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:27843
name: cyanidin(1+)
alt_id: CHEBI:3970
alt_id: CHEBI:23425
def: "An anthocyanidin cation that has formula C15H11O6." []
synonym: "Cyanidin" RELATED [ChemIDplus:]
synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [ChemIDplus:]
synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [IUPAC:]
synonym: "3,3',4',5,7-pentahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin" RELATED [KEGG COMPOUND:]
synonym: "Cyanidine" RELATED [KEGG COMPOUND:]
synonym: "Cyanidol" RELATED [KEGG COMPOUND:]
synonym: "C15H11O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEVZSMAEJFVWIL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36121
is_a: CHEBI:16366

[Term]
id: CHEBI:27898
name: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside)
alt_id: CHEBI:23427
alt_id: CHEBI:3972
def: "A xylosylgalactoside that has formula C32H39O20." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)" RELATED [KEGG COMPOUND:]
synonym: "C32H39O20" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAHCBDLMLRVOBZ-KMLVFDMGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27351

[Term]
id: CHEBI:28090
name: 6-hydroxycyanidin
alt_id: CHEBI:20723
alt_id: CHEBI:2188
is_a: CHEBI:16366

[Term]
id: CHEBI:61317
name: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine
def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3." []
synonym: "cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside" RELATED [UniProt:]
synonym: "C27H28O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLKOQFLYESIQLL-ZJNQYPEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978
relationship: is_conjugate_base_of CHEBI:61505

[Term]
id: CHEBI:28436
name: delphinidin
alt_id: CHEBI:4382
alt_id: CHEBI:23600
def: "An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position." []
synonym: "3,3',4',5,5',7-Hexahydroxyflavylium" RELATED [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKHRCGUTYDNCLE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:22569
name: anthocyanidin glucoside
synonym: "anthocyanidin glucosides" RELATED [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:17178
name: anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside
alt_id: CHEBI:13838
alt_id: CHEBI:22567
alt_id: CHEBI:2752
synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22569

[Term]
id: CHEBI:15764
name: anthocyanidin 3,5-diglucoside
alt_id: CHEBI:2753
alt_id: CHEBI:22570
alt_id: CHEBI:13839
synonym: "Anthocyanidin-3,5-diglucoside" RELATED [KEGG COMPOUND:]
synonym: "C27H29O15R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57503
is_a: CHEBI:22569

[Term]
id: CHEBI:16307
name: anthocyanidin 3-O-beta-D-glucoside
alt_id: CHEBI:13840
alt_id: CHEBI:22571
alt_id: CHEBI:2754
def: "An anthocyanidin glucoside having the glucosyl residue at the 3-position attached via a beta-linkage." []
synonym: "Anthocyanidin-3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Anthocyanidin-3-O-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H19O10R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22569

[Term]
id: CHEBI:55410
name: anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
def: "An anthocyanidin glucoside having a 6-O-malonylglucosyl residue at the 3-position attached via a beta-linkage." []
synonym: "Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22569

[Term]
id: CHEBI:48596
name: triphenylsulfonium
def: "A sulfonium compound that has formula C18H15S." []
synonym: "triphenylsulfonium(1+)" RELATED [ChEBI:]
synonym: "triphenylsulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLOQLWBIJZDHET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:26830

[Term]
id: CHEBI:48598
name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium
def: "A thiophenium compound that has formula C12H15OS." []
synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15OS" RELATED FORMULA [ChEBI:]
synonym: "O=C(C[S+]1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMMIZNKPCLNGSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:48599

[Term]
id: CHEBI:50334
name: pyridinium ion
synonym: "pyridinium ions" RELATED [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:26421

[Term]
id: CHEBI:32914
name: cetylpyridinium
def: "A pyridinium ion that has formula C21H38N." []
synonym: "1-hexadecylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexadecylpyridinium" RELATED [ChemIDplus:]
synonym: "C21H38N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEUSVAOJNUQRTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:38006
name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium
def: "A pyridinium ion that has formula C17H21N2." []
synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium" RELATED [IUPAC:]
synonym: "C17H21N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPZBIVKZLHGQNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:38008
name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium
def: "A pyridinium ion that has formula C17H21N2." []
synonym: "2-(dimethylaminostyryl)-1-ethylpyridinium" RELATED [ChemIDplus:]
synonym: "Daspei" RELATED [ChemIDplus:]
synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-dimethylaminostyryl)-1-ethylpyridinium" EXACT [ChemIDplus:]
synonym: "C17H21N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZWMLCVBIUHDKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:8354
name: pralidoxime
def: "A pyridinium ion that has formula C7H9N2O." []
synonym: "pralidoxime" RELATED INN [ChemIDplus:]
synonym: "Pralidoximum" RELATED [ChemIDplus:]
synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pralidoxime" EXACT [KEGG COMPOUND:]
synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:52248
name: QPYMe2 fluorescent dye
synonym: "CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H26N5/c1-26(2)25-29-15-9-21(19-5-11-27(3)12-6-19)17-23(29)24-18-22(10-16-30(24)25)20-7-13-28(4)14-8-20/h5-18H,1-4H3/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWPVYSDTPFSNCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:52783
name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium
def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position." []
synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N2/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3/h4-13H,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJWUQHBYOGZTTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:50334

[Term]
id: CHEBI:52816
name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium
def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position." []
synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H79N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEJDJGWZQZQVEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:32876

[Term]
id: CHEBI:52920
name: 4-(4-diethylaminostyryl)-1-methylpyridinium
def: "A pyridinium cation having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." []
synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(4-diethylaminostyryl)-1-methylpyridinium cation" RELATED [ChEBI:]
synonym: "C18H23N2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCCVVPMYSGPISC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:50334

[Term]
id: CHEBI:641
name: N-methyl-4-phenylpyridinium
def: "A pyridinium ion having a phenyl substituent at the 4-position." []
synonym: "1-Methyl-4-phenylpyridinium" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-4-phenylpyridine" RELATED [KEGG COMPOUND:]
synonym: "Cyperquat" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-4-phenylpyridinium ion" RELATED [ChemIDplus:]
synonym: "1-methyl-4-phenylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMGYKKMPNATWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:57975
name: 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium
def: "A pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen." []
synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium(1+)" RELATED [ChEBI:]
synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium cation" RELATED [ChEBI:]
synonym: "C14H18N3O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PINBHFPAOLBYDE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:50521
name: N-methylnicotinic acid
def: "A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen." []
synonym: "3-carboxy-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18123
is_a: CHEBI:50334

[Term]
id: CHEBI:16797
name: 1-methylnicotinamide
alt_id: CHEBI:646
alt_id: CHEBI:11267
alt_id: CHEBI:18635
def: "A pyridinium ion comprising nicotinamide having a methyl group at the 1-position." []
synonym: "N(1)-Methylnicotinamide" RELATED [ChemIDplus:]
synonym: "3-(Aminocarbonyl)-1-methylpyridinium" RELATED [ChemIDplus:]
synonym: "Trigonellinamide" RELATED [ChemIDplus:]
synonym: "1-methylnicotinamide cation" RELATED [ChEBI:]
synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylnicotinamide" EXACT [KEGG COMPOUND:]
synonym: "C7H9N2O" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHMAVIPBRSVRG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50334

[Term]
id: CHEBI:50343
name: diazonium ion
synonym: "diazonium ions" RELATED [ChEBI:]
synonym: "diazonium ion" EXACT [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:53507
name: aromatic diazonium ion
def: "A diazonium ion where one of the diazonium nitrogen atoms is connected to an aromatic group." []
synonym: "aryldiazonium ions" RELATED [ChEBI:]
synonym: "aromatic diazonium ions" RELATED [ChEBI:]
synonym: "aryldiazonium ion" RELATED [SUBMITTER:]
is_a: CHEBI:50343

[Term]
id: CHEBI:38898
name: 4-(dimethylamino)benzenediazonium
def: "An aromatic diazonium ion that has formula C8H10N3." []
synonym: "4-(dimethylamino)benzenediazonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10N3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOXBCYIWIODTKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53507

[Term]
id: CHEBI:55364
name: ABA diazonium
def: "The aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid)." []
synonym: "4-arsonobenzenediazonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ABA diazonium cation" RELATED [ChEBI:]
synonym: "C6H6AsN2O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSIBBCSPEXMNFQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53507
is_a: CHEBI:33406

[Term]
id: CHEBI:50508
name: phentermine(1+)
def: "An organic cation that has formula C10H16N." []
synonym: "C10H16N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:8080

[Term]
id: CHEBI:29437
name: methylium
def: "An organic cation that has formula CH3." []
synonym: "methylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3(+)" RELATED [IUPAC:]
synonym: "trihydridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH3](+)" RELATED [ChEBI:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUHDUIDUEUEQND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:29307
name: nitridocarbon(1+)
def: "An organic cation that has formula CN." []
synonym: "azanylidynemethylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN(+)" RELATED [IUPAC:]
synonym: "nitridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanogen cation" RELATED [NIST Chemistry WebBook:]
synonym: "CN" RELATED FORMULA [ChEBI:]
synonym: "[C+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CN/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKCCODPFBDGPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:51674
name: 8-benzyloxy-5,7-diphenylquinoline(1+)
def: "An organic cation that has formula C28H22NO." []
synonym: "8-(benzyloxy)-5,7-diphenylquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Benzyloxy-5,7-diphenylquinoline protonated" RELATED [ChEBI:]
synonym: "C28H22NO" RELATED FORMULA [ChEBI:]
synonym: "C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:51673

[Term]
id: CHEBI:52145
name: pyrrolidinium ion
def: "The ion formed by protonating nitrogen in pyrrolidine." []
synonym: "pyrrolidinium ions" RELATED [ChEBI:]
synonym: "pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[NH2+]C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:38260
relationship: is_conjugate_acid_of CHEBI:33135

[Term]
id: CHEBI:52146
name: clemizole(1+)
def: "A pyrrolidinium ion that has formula C19H21ClN3." []
synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21ClN3" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52145
relationship: is_conjugate_acid_of CHEBI:52140

[Term]
id: CHEBI:347401
name: pentolinium ion
def: "A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension." []
synonym: "Pentolonum" RELATED [ChemIDplus:]
synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentolonium" RELATED [ChemIDplus:]
synonym: "pentolineum" RELATED [ChEBI:]
synonym: "C15H32N2" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSBSKEQEUFOSDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:9494
name: tetramethylrosamine
def: "An organic cation that has formula C24H24ClN2O." []
synonym: "Tetramethylrosamine" EXACT [KEGG COMPOUND:]
synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUDZMIGAJMGETI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52160
name: procaine(1+)
synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:8430

[Term]
id: CHEBI:52168
name: nile blue(1+)
def: "An organic heterotetracyclic compound that has formula C20H20N3O." []
synonym: "5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nile blue cation" RELATED [ChEBI:]
synonym: "C20H20N3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFQNYSNCQZCISU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:38163

[Term]
id: CHEBI:52185
name: oxazine-750
def: "An organic heterohexacyclic compound that has formula C24H24N3O." []
synonym: "14-(ethylamino)-2,3,6,7-tetrahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-16-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxazin 750" RELATED [ChEBI:]
synonym: "OX750" RELATED [ChemIDplus:]
synonym: "Oxazine 750" RELATED [ChemIDplus:]
synonym: "C24H24N3O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24N3O/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21/h3-4,8-9,13-14,25H,2,5-7,10-12H2,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIYKWVNUXJDNNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51914
is_a: CHEBI:25697

[Term]
id: CHEBI:52186
name: oxazine-1
def: "A phenoxazine that has formula C20H26N3O." []
synonym: "Oxazine 1" RELATED [ChemIDplus:]
synonym: "3,7-bis(diethylamino)phenoxazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26N3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OELZFJUWWFRWLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:25970

[Term]
id: CHEBI:52245
name: phenoxenium
def: "An organic cation that has formula C6H5O." []
synonym: "phenyloxidanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxocyclohexa-2,4-dienylium" RELATED [IUPAC:]
synonym: "4-oxocyclohexa-2,5-dienylium" RELATED [IUPAC:]
synonym: "C6H5O" RELATED FORMULA [ChEBI:]
synonym: "[O+]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O/c7-6-4-2-1-3-5-6/h1-5H,7H14/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSXQDITVHLJLAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52312
name: rhodamine 700
def: "An organic heteroheptacyclic compound that has formula C26H26F3N2O." []
synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H26F3N2O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14H,1-12H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXRQNPUGMFPJPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:52157

[Term]
id: CHEBI:52728
name: ethyl nile blue(1+)
def: "The cation of ethyl nile blue." []
synonym: "9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H24N3O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N3O/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPEBOQVOGKJLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:38163

[Term]
id: CHEBI:52837
name: quinolinium ion
synonym: "quinolinium ion" EXACT [ChEBI:]
synonym: "quinolinium ions" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52786
name: cryptocyanin cation
def: "A cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends." []
synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVRUNVZRBXNONE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:52837

[Term]
id: CHEBI:52865
name: LDS 751(1+)
def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end." []
synonym: "LDS 751 cation" RELATED [ChEBI:]
synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H30N3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N3/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3/h7-19H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCVRWZODRSBEQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:52837

[Term]
id: CHEBI:52877
name: pinacyanol cation
def: "A cationic C3 cyanine dye having quinolin-2-yl units at each end." []
synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "pinacyanol(1+)" RELATED [ChEBI:]
synonym: "C25H25N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQCBCYUEDZNVBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52837

[Term]
id: CHEBI:52924
name: thiazole orange cation
def: "A cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents." []
synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiazole orange(1+)" RELATED [ChEBI:]
synonym: "C19H17N2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRXJDLHDDHBJOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52838
is_a: CHEBI:52837

[Term]
id: CHEBI:52293
name: thiazole orange
def: "A cyanine dye that has formula C26H24N2O3S2." []
synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H24N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACOJCCLIDPZYJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:52927
name: To-Pro-1(2+)
def: "A cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." []
synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "To-Pro-1 cation" RELATED [ChEBI:]
synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "To-Pro-1 dication" RELATED [ChEBI:]
synonym: "C24H29N3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCTNMRNAMOIDHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52837
is_a: CHEBI:52838
is_a: CHEBI:37960

[Term]
id: CHEBI:52928
name: To-Pro-3(2+)
def: "A cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." []
synonym: "To-Pro-3 cation" RELATED [ChEBI:]
synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "To-Pro-3 dication" RELATED [ChEBI:]
synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H31N3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H31N3S/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBSUOMZZTCYACA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52838
is_a: CHEBI:52837

[Term]
id: CHEBI:52930
name: ToTo-3(4+)
def: "The tetracation of ToTo-3 dye." []
synonym: "ToTo-3 cation" RELATED [ChEBI:]
synonym: "ToTo-3 tetracation" RELATED [ChEBI:]
synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H62N6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXZUKZCSVKLTKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52838
is_a: CHEBI:52837
is_a: CHEBI:35286

[Term]
id: CHEBI:52948
name: YoYo-3(4+)
def: "The tetracation of YoYo-1 dye." []
synonym: "YoYo-3 cation" RELATED [ChEBI:]
synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "YoYo-3 tetracation" RELATED [ChEBI:]
synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H58N6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLOWWSOJELERQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52841
is_a: CHEBI:52837
is_a: CHEBI:37960
is_a: CHEBI:35286

[Term]
id: CHEBI:52838
name: benzothiazolium ion
synonym: "benzothiazolium ion" EXACT [ChEBI:]
synonym: "benzothiazolium ions" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52787
name: dithiazanine
def: "A cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends." []
synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dithiazanine" EXACT [ChemIDplus:]
synonym: "Dithiazaninum" RELATED [ChemIDplus:]
synonym: "3,3'-diethylthiadicarbocyanine" RELATED [ChEBI:]
synonym: "C23H23N2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYXWDSGGZAMYFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:52838

[Term]
id: CHEBI:52806
name: C3-thiacarbocyanine cation
def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dithiazanine" RELATED [ChemIDplus:]
synonym: "Dithiazaninum" RELATED [ChemIDplus:]
synonym: "C21H21N2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGLWGLKNDHZFAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:37960
is_a: CHEBI:52838

[Term]
id: CHEBI:51895
name: C3-thiacarbocyanine
def: "A benzothiazole that has formula C21H21IN2S2." []
synonym: "C3-Thiacyanine Dye" RELATED [ChEBI:]
synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21IN2S2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZBILKJHDPEENF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:37947

[Term]
id: CHEBI:52864
name: exciton(1+)
def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end." []
synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "exciton cation" RELATED [ChEBI:]
synonym: "C21H23N2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRPYYACQUPIKLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:52838

[Term]
id: CHEBI:51461
name: SYBR Green I
def: "SYBR Green I is a cationic unsymmetrical cyanine dye used as a nucleic acid stain in molecular biology. SYBR Green I binds to double-stranded DNA." []
synonym: "2-{[3-(dimethylamino)propyl](propyl)amino}-4-[(E)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{(E)-[2-{[3-(dimethylamino)propyl](propyl)amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[N-(3-dimethylaminopropyl)-N-propylamino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:]
synonym: "(E)-2-((2-((3-(dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium" RELATED [ChEBI:]
synonym: "C32H37N4S" RELATED FORMULA [ChEBI:]
synonym: "CCCN(CCCN(C)C)C1=C/C(=C\\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGNLCCVKSWNSDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:32876
is_a: CHEBI:26513
is_a: CHEBI:52838

[Term]
id: CHEBI:52839
name: acridinium ion
synonym: "acridinium ions" RELATED [ChEBI:]
synonym: "acridinium ion" EXACT [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52788
name: acridine orange cation
def: "The monoprotonated form of 3,6-bis(dimethylamino)acridine." []
synonym: "C17H20N3" RELATED FORMULA [ChEBI:]
synonym: "[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPKHZNPWBDQZCN-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803
is_a: CHEBI:52839

[Term]
id: CHEBI:52789
name: acridine yellow cation
def: "The monoprotonated form of 2,7-dimethylacridine-3,6-diamine." []
synonym: "C15H16N3" RELATED FORMULA [ChEBI:]
synonym: "[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGHJYCKSBMCGRK-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803
is_a: CHEBI:52839

[Term]
id: CHEBI:52792
name: ATTO 465-2(1+)
def: "The cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine." []
synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18N3O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N3O2/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPFZFJUTVZNUOZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803
is_a: CHEBI:25384
is_a: CHEBI:52839

[Term]
id: CHEBI:52793
name: ATTO 495-2(1+)
def: "The cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine." []
synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26N3O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKQMNDVKTPYYKZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803
is_a: CHEBI:25384
is_a: CHEBI:52839

[Term]
id: CHEBI:60585
name: 3,6-diamino-10-methylacridinium
def: "The cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10." []
synonym: "3,6-diamino-10-methylacridine" RELATED [ChemIDplus:]
synonym: "C14H14N3" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1c2cc(N)ccc2cc2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSIOKTWDEOJMGG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52839

[Term]
id: CHEBI:52797
name: ATTO 565 para-isomer(1+)
def: "The para-isomer of ATTO 565 cation." []
synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNKPXFFZSWCLF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35692
is_a: CHEBI:38164
is_a: CHEBI:25697

[Term]
id: CHEBI:52798
name: ATTO 590 para-isomer(1+)
def: "The para-isomer of ATTO 590 cation." []
synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H37N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36N2O5/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTNVZBLKMGRFER-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35692
is_a: CHEBI:38164
is_a: CHEBI:25697

[Term]
id: CHEBI:52799
name: ATTO 590 meta-isomer(1+)
def: "The meta-isomer of ATTO 590 cation." []
synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H39N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H38N2O5/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USDJZBOGKDODDO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38164
is_a: CHEBI:37929
is_a: CHEBI:25697

[Term]
id: CHEBI:52800
name: ATTO 610-2(1+)
def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." []
synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H31N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N2O2/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25/h9-10,13-16H,5-8,11-12H2,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZATJNJILYGVNCV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:25697

[Term]
id: CHEBI:52801
name: ATTO 635-2(1+)
def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." []
synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H35N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H34N2O2/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5/h10-11,13-17H,8-9,12H2,1-7H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASIJCFIVBXZFO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:25697

[Term]
id: CHEBI:52802
name: BoBo-1(4+)
def: "The cationic form of BoBo-1, a symmetrical cyanine dye." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H54N6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H54N6S2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUIWRUVXYIBBQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:25697

[Term]
id: CHEBI:52803
name: BoBo-3(4+)
def: "The cationic form of BoBo-3, a symmetrical cyanine dye." []
synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H58N6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=FITLPWMOYIANJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:25697

[Term]
id: CHEBI:52840
name: indolium ion
synonym: "indolinium ion" RELATED [ChEBI:]
synonym: "indolium ions" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52804
name: C3-indocyanine cation
def: "The cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H33N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUIDNHIQNRMZGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840

[Term]
id: CHEBI:52807
name: C5-indocyanine cation
def: "The cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H35N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H35N2/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2/h9-21H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYFRKHUJZPDPDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:52840

[Term]
id: CHEBI:52813
name: C7-indocyanine cation
def: "The cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." []
synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H37N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H37N2/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2/h9-23H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHNWVIARBYOXLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840

[Term]
id: CHEBI:52817
name: dilC18(5)(1+)
def: "The cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." []
synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H99N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLLQMAQKNZBSAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:52840

[Term]
id: CHEBI:52818
name: dilC18(3)(1+)
def: "The cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." []
synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-octadecyl-3H-indolium" RELATED [ChemIDplus:]
synonym: "3,3'-Dioctadecylindocarbocyanine" RELATED [ChemIDplus:]
synonym: "1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine" RELATED [ChemIDplus:]
synonym: "1,1'-Dotic" RELATED [ChemIDplus:]
synonym: "C59H97N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJRJBQGVWNVZSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:52840

[Term]
id: CHEBI:52820
name: diIC18(7)(1+)
def: "The cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." []
synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H101N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZNXJAAOEKPPMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840

[Term]
id: CHEBI:52862
name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine
def: "The cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end." []
synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5',6,6'-Tetrachloro-1,1',3,3'-tetraethylbenzimidazolocarbocyanine" RELATED [ChemIDplus:]
synonym: "C25H27Cl4N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKWQNWOHLZAFPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52840

[Term]
id: CHEBI:52841
name: benzoxazolium ion
synonym: "benzoxazolium ion" EXACT [ChEBI:]
synonym: "benzoxazolium ions" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:52805
name: C5-oxacyanine cation
def: "The cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAGJCLDZLVQVPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:51548
is_a: CHEBI:52841

[Term]
id: CHEBI:52812
name: C3-oxacyanine cation
def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-Diethyloxacarbocyanine" RELATED [ChemIDplus:]
synonym: "C21H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZUFSMBGWBLOCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:37960
is_a: CHEBI:52841

[Term]
id: CHEBI:52814
name: C7-oxacyanine cation
def: "The cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFMAIXBXQGUOBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:37960
is_a: CHEBI:52841

[Term]
id: CHEBI:52819
name: diOC18(3)(1+)
def: "The cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H85N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVZNYHIJJRAIQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37987
is_a: CHEBI:51548
is_a: CHEBI:52841

[Term]
id: CHEBI:52815
name: cresyl violet
def: "A cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine." []
synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12N3O" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHRJOYDLBMLIFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:25697

[Term]
id: CHEBI:52878
name: oxazine-170(1+)
def: "A cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium." []
synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxazine-170 cation" RELATED [ChEBI:]
synonym: "C22H24N3O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N3O/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21/h7-13,23H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOINMTWONVACX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:25697

[Term]
id: CHEBI:52893
name: rhodamine 110(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rhodamine 110 cation" RELATED [ChEBI:]
synonym: "C20H15N2O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10H,21-22H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRBJCWVEWUZZLY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:25697

[Term]
id: CHEBI:52894
name: rhodamine 123(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rhodamine 123 cation" RELATED [ChEBI:]
synonym: "C21H17N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCGVBHISQBBIQF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:37929

[Term]
id: CHEBI:52895
name: rhodamine 6G(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "rhodamine 6G cation" RELATED [ChEBI:]
synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRIVWQJCHBUVLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:25697

[Term]
id: CHEBI:52896
name: rhodamine B(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "rhodamine B cation" RELATED [ChEBI:]
synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVAVMIODJQHEEH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:37929

[Term]
id: CHEBI:52919
name: carbocyanin DBTC(1+)
def: "A symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end." []
synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbocyanin DBTC cation" RELATED [ChEBI:]
synonym: "C30H27N2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDUZMYHPBLVJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:25697

[Term]
id: CHEBI:52926
name: thionine cation
def: "The cationic form of 3,7-diaminophenothiazine." []
synonym: "thionine(1+)" RELATED [ChEBI:]
synonym: "3,7-diaminophenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBBMGBGDIPJEMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:25697

[Term]
id: CHEBI:52933
name: tetramethylrhodamine thiocyanate cation
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetramethylrhodamine thiocyanate(1+)" RELATED [ChEBI:]
synonym: "C25H22N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGFYOPKJXZSLRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:25697

[Term]
id: CHEBI:53238
name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium
def: "Tetrazolium cation substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms." []
synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium" RELATED [IUPAC:]
synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16N5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTZIQBGFCYJWKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35689
is_a: CHEBI:25697

[Term]
id: CHEBI:53323
name: polycationic macromolecule
def: "A macromolecule carrying multiple positive charges." []
synonym: "polycation" RELATED [ChEBI:]
synonym: "polycations" RELATED [SUBMITTER:]
is_a: CHEBI:25697
is_a: CHEBI:53368

[Term]
id: CHEBI:60684
name: polycationic polymer
def: "An ionic polymer, composed of polycationic macromolecules." []
synonym: "polycation" RELATED [ChEBI:]
is_a: CHEBI:60164

[Term]
id: CHEBI:57482
name: streptomycin 3''-phosphate(1+)
def: "Conjugate acid of streptomycin 3''-phosphate." []
synonym: "streptomycin 3''-phosphate cation" RELATED [ChEBI:]
synonym: "[2-deoxy-2-(methylazaniumyl)-3-O-phosphonato-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H41N7O15P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFUAJTIVTIKBSB-GOUKQLAUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:15715

[Term]
id: CHEBI:59789
name: S-adenosyl-L-methionine zwitterion
def: "A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group." []
synonym: "S-adenosyl-L-methionine" RELATED [UniProt:]
synonym: "S-adenosyl-L-methionine" RELATED [SUBMITTER:]
synonym: "[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830
is_a: CHEBI:25697

[Term]
id: CHEBI:59956
name: 2-methyl-beta-carbolinium-6-ol
def: "A cationic compound consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively." []
synonym: "2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol" RELATED [ChEBI:]
synonym: "6-hydroxy-2-methyl-9H-beta-carbolin-2-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11N2O" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O/c1-14-5-4-9-10-6-8(15)2-3-11(10)13-12(9)7-14/h2-7,15H,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTXCPBMJKVPYRT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48888
is_a: CHEBI:25697

[Term]
id: CHEBI:59964
name: imidazolium ion
def: "The cation resulting from protonation or quaternisation at the 3-position of any 1H-imidazole." []
synonym: "imidazoliums" RELATED [ChEBI:]
synonym: "imidazolium ions" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:50059
name: imidazolium cation
alt_id: CHEBI:33136
alt_id: CHEBI:43380
def: "The cation resulting from protonation at the 3-position of 1H-imidazole." []
synonym: "imidazolium ion" RELATED [ChEBI:]
synonym: "H2im(+)" RELATED [IUPAC:]
synonym: "imidazolium" RELATED [IUPAC:]
synonym: "1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "IMIDAZOLE" RELATED [PDBeChem:]
synonym: "C3H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[nH+]c[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16069
is_a: CHEBI:59964
is_a: CHEBI:38179

[Term]
id: CHEBI:52719
name: 2-chloroimidazolium ion
def: "An imidazolium ion having a chloro substituent at the 2-position." []
synonym: "2-chloro-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloroimidazolium cation" RELATED [ChEBI:]
synonym: "C3H4ClN2" RELATED FORMULA [ChEBI:]
synonym: "Clc1[nH]cc[nH+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCVXSFKKWXMYPF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:52721
is_a: CHEBI:59964

[Term]
id: CHEBI:59963
name: methylglyoxal-lysine dimer
def: "An imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal." []
synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-5-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazolysine" RELATED [ChEBI:]
synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-4-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "MOLD" RELATED [ChEBI:]
synonym: "C16H29N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVJLIMSDAPOFHF-KBPBESRZSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59964
is_a: CHEBI:25095

[Term]
id: CHEBI:59965
name: glyoxal-lysine dimer
def: "An imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal." []
synonym: "GOLD" RELATED [ChEBI:]
synonym: "1,3-bis[(5S)-5-amino-5-carboxypentyl]-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H27N4O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOISNZWLLXDVFT-STQMWFEESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59964
is_a: CHEBI:25095

[Term]
id: CHEBI:61321
name: 1-alkyl-3-methylimidazolium
def: "An imidazolium ion with an alkyl substituent at the 1-position and a methyl substituent at the 3-position." []
synonym: "1-alkyl-3-methylimidazoliums" RELATED [ChEBI:]
synonym: "C[n+]1ccn([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:59964

[Term]
id: CHEBI:61322
name: 1,3-dimethylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is methyl." []
synonym: "[dmim]" RELATED [ChEBI:]
synonym: "1,3-dimethyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVVRUQBMAZRKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61326
name: 1-ethyl-3-methylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is ethyl." []
synonym: "[emim]" RELATED [ChEBI:]
synonym: "1-ethyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-3-ethylimidazolium" RELATED [ChemIDplus:]
synonym: "[C2mim]" RELATED [ChEBI:]
synonym: "C6H11N2" RELATED FORMULA [ChEBI:]
synonym: "CCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJMWOUFKYKNWDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61327
name: 1-ethyl-3-methylimidazolium chloride
def: "An organic chloride salt in which the cationic component is 1-ethyl-3-methylimidazolium." []
synonym: "1-ethyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11ClN2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N2.ClH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMQZYMYBQZGEEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36904

[Term]
id: CHEBI:61333
name: 1-butyl-3-methylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl." []
synonym: "1-butyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C4mim]" RELATED [ChEBI:]
synonym: "N-butyl-N'-methylimidazolium" RELATED [ChEBI:]
synonym: "[bmim]" RELATED [ChEBI:]
synonym: "C8H15N2" RELATED FORMULA [ChEBI:]
synonym: "CCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQQRAVYLUAZUGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61337
name: 1-hexyl-3-methylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is hexyl." []
synonym: "[C6mim]" RELATED [ChEBI:]
synonym: "1-hexyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[hmim]" RELATED [ChEBI:]
synonym: "C10H19N2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVEJOWGVUQQIIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61341
name: 3-methyl-1-octylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is octyl." []
synonym: "[C8mim]" RELATED [ChEBI:]
synonym: "3-methyl-1-octyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octyl-3-methylimidazolium" RELATED [ChEBI:]
synonym: "[omim]" RELATED [ChEBI:]
synonym: "C12H23N2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXMVWUBWIHZLMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61347
name: 1-decyl-3-methylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is decyl." []
synonym: "1-decyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C10mim]" RELATED [ChEBI:]
synonym: "C14H27N2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDVVBLGHGCHZBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:61349
name: 1-dodecyl-3-methylimidazolium
def: "A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is dodecyl." []
synonym: "[C12mim]" RELATED [ChEBI:]
synonym: "1-dodecyl-3-methyl-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31N2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H31N2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18/h14-16H,3-13H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILQHIGIKULUQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61321

[Term]
id: CHEBI:60194
name: peptide cation
def: "A cation formed by protonation of a peptide." []
synonym: "peptide cations" RELATED [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:60195
name: cyclic peptide cation
def: "A peptide cation in which the peptide is cyclic." []
synonym: "cyclic peptide cations" RELATED [ChEBI:]
is_a: CHEBI:60194

[Term]
id: CHEBI:60081
name: viomycin(3+)
def: "Viomycin protonated to pH 7.3" []
synonym: "viomycin" RELATED [UniProt:]
synonym: "C25H46N13O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXFAIFRPOKBQRV-GHXCTMGLSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15782
is_a: CHEBI:60195

[Term]
id: CHEBI:60080
name: O-phosphoviomycin(1+)
def: "O-phosphoviomycin protonated to pH 7.3." []
synonym: "O-phosphoviomycin" RELATED [UniProt:]
synonym: "[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylidene]-15-{[(3S)-3,6-diammoniohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminiohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H45N13O13P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFNFRHMHJQINPB-GHXCTMGLSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17800
is_a: CHEBI:60195
is_a: CHEBI:60196

[Term]
id: CHEBI:60196
name: O-phospho peptide cation
def: "A peptide cation phosphorylated at one or more oxygen functions." []
synonym: "O-phospho peptide cations" RELATED [ChEBI:]
is_a: CHEBI:60194

[Term]
id: CHEBI:58184
name: L-tyrosiniumyl-L-arginine(1+)
def: "Conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3." []
synonym: "L-tyrosiniumyl-L-arginine cation" RELATED [ChEBI:]
synonym: "C15H24N5O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17537
is_a: CHEBI:60194

[Term]
id: CHEBI:60255
name: puromycin(1+)
def: "Puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3." []
synonym: "3'-{[(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-{[(2S)-2-ammonio-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine" RELATED [IUPAC:]
synonym: "puromycin" RELATED [UniProt:]
synonym: "C22H30N7O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17939

[Term]
id: CHEBI:57682
name: coformycin(1+)
def: "The conjugate acid of coformycin arising from protonation of the imine nitrogen." []
synonym: "(8R)-8-hydroxy-3-(beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-4-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "coformycin cation" RELATED [ChEBI:]
synonym: "C11H17N4O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOOVTUPUBVHMPG-LODYRLCVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16213
is_a: CHEBI:25697

[Term]
id: CHEBI:57787
name: streptomycin 6-phosphate(1+)
def: "Conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3." []
synonym: "[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}" RELATED [ChEBI:]
synonym: "streptomycin 6-phosphate cation" RELATED [ChEBI:]
synonym: "C21H41N7O15P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWVNOTYEDMJNDA-TWBNDLJKSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:16479

[Term]
id: CHEBI:57797
name: dihydrostreptomycin 6-phosphate(1+)
def: "Conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3." []
synonym: "dihydrostreptomycin 6-phosphate cation" RELATED [ChEBI:]
synonym: "[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-hydroxymethyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}" RELATED [ChEBI:]
synonym: "C21H43N7O15P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCRWHJGCOKPJBN-TWBNDLJKSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:16505

[Term]
id: CHEBI:137041
name: quinine(1+)
def: "The monoprotonated form of quinine, the predominant species at pH7.3." []
synonym: "(9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinine" RELATED [UniProt:]
synonym: "C20H25N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51323
relationship: has_parent_hydride CHEBI:59138
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:15854

[Term]
id: CHEBI:17685
name: 3-hydroxyquinine
alt_id: CHEBI:1555
alt_id: CHEBI:11838
def: "A cinchona alkaloid that has formula C20H24N2O3." []
synonym: "(8alpha,9R)-6'-methoxycinchonan-3,9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyquinine" EXACT [KEGG COMPOUND:]
synonym: "C20H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51323
relationship: is_conjugate_base_of CHEBI:58234

[Term]
id: CHEBI:52903
name: quininyl group
def: "A group derived from quinine by removing the hydogen atom from the OH group." []
synonym: "quinine group" RELATED [SUBMITTER:]
synonym: "C21H26N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:58035
name: 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)
def: "Dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3." []
synonym: "1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol dication" RELATED [ChEBI:]
synonym: "C7H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXXWDCNDGPHMNA-FUHDGFEASA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17156
is_a: CHEBI:60251
is_a: CHEBI:25697

[Term]
id: CHEBI:58072
name: carbon monoxide(1+)
def: "Conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3." []
synonym: "methylidyneoxidanium" RELATED [ChEBI:]
synonym: "CO(1+)" RELATED [ChEBI:]
synonym: "methylidyneoxonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO" RELATED FORMULA [ChEBI:]
synonym: "C#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO/c1-2/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPRMKTHGXOVKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: is_conjugate_acid_of CHEBI:17245

[Term]
id: CHEBI:58214
name: kanamycin A(4+)
def: "A quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3." []
synonym: "kanamycin A tetracation" RELATED [ChEBI:]
synonym: "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H40N4O11" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISSA-R" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17630
is_a: CHEBI:25697

[Term]
id: CHEBI:58290
name: trypanothione(1+)
def: "An organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3." []
synonym: "(2S,7R,26R,31S)-2,31-diazaniumyl-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,21,24,27-hexaaza-16-azoniadotriacontane-1,32-dioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trypanothione cation" RELATED [ChEBI:]
synonym: "C27H50N9O10S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHDOXVGRXXAYEB-VJANTYMQSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17842
is_a: CHEBI:25697

[Term]
id: CHEBI:58334
name: cyclohexyl isocyanide(1+)
def: "An organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3." []
synonym: "cyclohexyl isocyanide cation" RELATED [ChEBI:]
synonym: "N-cyclohexylnitrilium cation" RELATED [ChEBI:]
synonym: "N-cyclohexylnitrilium" RELATED [ChEBI:]
synonym: "N-methylidynecyclohexanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12N" RELATED FORMULA [ChEBI:]
synonym: "C#[N+]C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUAGXVQIGHFUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17966
is_a: CHEBI:25697

[Term]
id: CHEBI:58379
name: deacetylipecoside(1+)
def: "An organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3." []
synonym: "deacetylipecoside cation" RELATED [ChEBI:]
synonym: "(2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34NO11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18106
is_a: CHEBI:25697

[Term]
id: CHEBI:7586
name: nitro blue tetrazolium(2+)
def: "An organic cation that has formula C40H30N10O6." []
synonym: "3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H30N10O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPXMTWWFLBLUCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:8944
name: S-adenosyl-4-methylthio-2-oxobutanoic acid
def: "A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur." []
synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" RELATED [IUPAC:]
synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Adenosyl-4-methylthio-2-oxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium" RELATED [IUPAC:]
synonym: "C15H20N5O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOKVQQMBGVMXPU-CJPDYEHRSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16490
is_a: CHEBI:26830
is_a: CHEBI:25697

[Term]
id: CHEBI:62220
name: pyocyanin
def: "An organic cation consisting of phenazine carrying hydroxy- and methyl substituents at positions 1 and 5 respectively." []
synonym: "pyocyanin" EXACT [UniProt:]
synonym: "pyocyanine" RELATED [SUBMITTER:]
synonym: "5-methylphenazin-1(5H)-one" RELATED [MetaCyc:]
synonym: "1-hydroxy-5-methylphenazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H11N2O" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1c2ccccc2nc2c(O)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNCMLFHHXWETLD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201
is_a: CHEBI:25697

[Term]
id: CHEBI:62227
name: L-adenosylselenomethionine zwitterion
def: "An organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3." []
synonym: "Se-adenosyl-L-selenomethionine zwitterion" RELATED [ChEBI:]
synonym: "[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-adenosylselenomethionine" RELATED [UniProt:]
synonym: "C15H23N6O5Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGJFWMOVUFBSIN-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25697

[Term]
id: CHEBI:9066
name: L-adenosylselenomethionine
def: "A selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium." []
synonym: "Se-adenosyl-L-selenomethionine" RELATED [ChEBI:]
synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se-Adenosylselenomethionine" RELATED [KEGG COMPOUND:]
synonym: "C15H23N6O5Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGJFWMOVUFBSIN-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:26640
is_a: CHEBI:25697

[Term]
id: CHEBI:17031
name: chelirubine
alt_id: CHEBI:13959
alt_id: CHEBI:3587
def: "A benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10." []
synonym: "5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chelirubine" EXACT [KEGG COMPOUND:]
synonym: "C21H16NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNSBFHHWMMKJAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17183
is_a: CHEBI:38517
is_a: CHEBI:25697

[Term]
id: CHEBI:15716
name: 12-hydroxydihydrochelirubine
alt_id: CHEBI:741
alt_id: CHEBI:11317
alt_id: CHEBI:19139
def: "A benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position." []
synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Hydroxychelirubine" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroxydihydrochelirubine" EXACT [KEGG COMPOUND:]
synonym: "C21H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHAJESKGINQOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38517

[Term]
id: CHEBI:28270
name: 10-hydroxydihydrochelirubine
alt_id: CHEBI:703
alt_id: CHEBI:19114
is_a: CHEBI:38517

[Term]
id: CHEBI:17101
name: macarpine
alt_id: CHEBI:6622
alt_id: CHEBI:14550
def: "A benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents." []
synonym: "5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Macarpine" EXACT [KEGG COMPOUND:]
synonym: "C22H18NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBVRPBAVNZNLKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17183
is_a: CHEBI:38517
is_a: CHEBI:25697

[Term]
id: CHEBI:18363
name: reticulinylium
alt_id: CHEBI:11143
alt_id: CHEBI:490
alt_id: CHEBI:18872
def: "A benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline." []
synonym: "7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dehydroreticuline" RELATED [KEGG COMPOUND:]
synonym: "3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dehydroreticulinium" RELATED [KEGG COMPOUND:]
synonym: "C19H22NO4" RELATED FORMULA [ChEBI:]
synonym: "C19H22NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZALYXKJOOUDZCC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22750
is_a: CHEBI:25697

[Term]
id: CHEBI:18961
name: 1-(3-aminopropyl)pyrrolinium
def: "An organic cation that is 1-pyrroline bearing an N-(3-aminopropyl) substituent." []
synonym: "1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N2" RELATED FORMULA [ChEBI:]
synonym: "NCCC[N+]1=CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWGWVCORJJKREY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36781
is_a: CHEBI:25697

[Term]
id: CHEBI:27435
name: 1-methylpyrrolinium
alt_id: CHEBI:19069
alt_id: CHEBI:647
def: "An organic cation that is 1-pyrroline bearing an N-methyl substituent." []
synonym: "1-methyl-Delta(1)-pyrrolinium" RELATED [ChemIDplus:]
synonym: "1-methyl-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methylpyrrolinium" RELATED [ChemIDplus:]
synonym: "1-Methylpyrrolinium" EXACT [KEGG COMPOUND:]
synonym: "C5H10N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+]1=CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDWZAOGDOVQOLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36781
is_a: CHEBI:25697

[Term]
id: CHEBI:34905
name: paraquat
def: "An organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions." []
synonym: "1,1'-Dimethyl-4,4'-bipyridinium" RELATED [KEGG COMPOUND:]
synonym: "paraquat ion" RELATED [ChemIDplus:]
synonym: "Paraquat" EXACT [KEGG COMPOUND:]
synonym: "paraquat dication" RELATED [ChemIDplus:]
synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl viologen" RELATED [ChemIDplus:]
synonym: "N,N'-dimethyl-4,4'-bipyridinium" RELATED [ChemIDplus:]
synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" RELATED [ChemIDplus:]
synonym: "methyl viologen ion(2+)" RELATED [ChemIDplus:]
synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" RELATED [ChemIDplus:]
synonym: "C12H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=INFDPOAKFNIJBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30985
is_a: CHEBI:25697

[Term]
id: CHEBI:36771
name: cyclopentadienylium
def: "An organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene." []
synonym: "cyclopenta-2,4-dienylium" RELATED [IUPAC:]
synonym: "cyclopentadienylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
synonym: "[CH+]1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOYNOJWTOMQQAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30664
is_a: CHEBI:25697

[Term]
id: CHEBI:37447
name: 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin
def: "An organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions." []
synonym: "Mesotetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:]
synonym: "tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:]
synonym: "TMPYP" RELATED [ChemIDplus:]
synonym: "meso-Tetrakis(2-N-methylpyridyl)porphine" RELATED [ChemIDplus:]
synonym: "meso-Tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:]
synonym: "5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-Tetrakis(N-methyl-4-pyridinium)phenyl porphyrin" RELATED [ChemIDplus:]
synonym: "4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrakis(N-methyl-4-pyridino)porphine" RELATED [ChemIDplus:]
synonym: "Tetrakis(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:]
synonym: "C44H38N8" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABCGFHPGHXSVKI-LWQDQPMZSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8337
is_a: CHEBI:25697

[Term]
id: CHEBI:63035
name: sulfocholine
def: "A sulfonium compound that is mercaptoethanol bearing two S-methyl substituents." []
synonym: "2-hydroxyethyldimethylsulfonium cation" RELATED [ChEBI:]
synonym: "(2-hydroxyethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11OS" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11OS/c1-6(2)4-3-5/h5H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPYMRUOGINZSQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830
is_a: CHEBI:25697
is_a: CHEBI:15734

[Term]
id: CHEBI:63034
name: phosphatidylsulfocholine
def: "A glycerophospholipid consisting of glycerosulfocholine having O-acyl substituents at both the 1- and 2-positions of the glycerol." []
synonym: "1,2-diacylglycero-3-phosphosulfocholines" RELATED [ChEBI:]
synonym: "1,2-diacylglycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "phosphatidylsulfocholines" RELATED [ChEBI:]
synonym: "C9H15O8PSR2" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37739
is_a: CHEBI:35282

[Term]
id: CHEBI:63032
name: 1,2-diacyl-sn-glycero-3-phosphosulfocholine
def: "A phosphatidylsulfocholine in which the hydroxyl group of sulfocholine is esterified to the phosphate group of phosphatidic acid." []
synonym: "1,2-diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:]
synonym: "1,2-O-diacyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "diacyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "(2R)-2,3-bis(alkanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-O-diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:]
synonym: "diacyl-sn-glycero-3-phosphosulfocholines" RELATED [ChEBI:]
synonym: "C9H15O8PSR2" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:63034

[Term]
id: CHEBI:63031
name: 1,2-di-O-myristoyl-sn-glycero-3-phosphosulfocholine
def: "A 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl)." []
synonym: "(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-di-O-tetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "ditetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "dimyristoylphosphatidyl sulfocholine" RELATED [ChEBI:]
synonym: "dimyristoylphosphatidylsulfocholine" RELATED [ChEBI:]
synonym: "1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "DMPSC" RELATED [ChEBI:]
synonym: "dimyristoyl-sn-glycero-3-phosphosulfocholine" RELATED [ChEBI:]
synonym: "C35H69O8PS" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H69O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(36)40-31-33(32-42-44(38,39)41-29-30-45(3)4)43-35(37)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/t33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIAMJSNNNCYTRM-MGBGTMOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63032

[Term]
id: CHEBI:63048
name: 1,3-thiazolium cation
def: "An organic cation resulting from protonation or quaternisation at the 3-position of any 1,3-thiazole." []
synonym: "1,3-thiazolium cations" RELATED [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:38418

[Term]
id: CHEBI:9533
name: thiamine(1+) monophosphate
def: "A 1,3-thiazolium cation that has formula C12H18N4O4PS." []
synonym: "Thiamine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Thiamine phosphate" RELATED [KEGG COMPOUND:]
synonym: "TMP" RELATED [KEGG COMPOUND:]
synonym: "Thiamin monophosphate" RELATED [KEGG COMPOUND:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiamin phosphate" RELATED [KEGG COMPOUND:]
synonym: "C12H18N4O4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:37574
is_a: CHEBI:38338
is_a: CHEBI:63048

[Term]
id: CHEBI:48522
name: 2-methyl-1-hydroxypropylthiamine diphosphate
alt_id: CHEBI:29142
alt_id: CHEBI:45938
def: "The diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-methylpropyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:]
synonym: "2-methyl-1-hydroxypropyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "1-hydroxy-2-methylpropyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "2-methyl-1-hydroxypropyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "C16H27N4O8P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSYCSHKTIOHFEZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63048
is_a: CHEBI:38338
is_a: CHEBI:26945

[Term]
id: CHEBI:1463
name: 3-carboxy-1-hydroxypropylthiamine diphosphate
def: "A 1,3-thiazolium cation that has formula C16H26N4O10P2S." []
synonym: "2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate" RELATED [ChEBI:]
synonym: "3-Carboxy-1-hydroxypropyl-ThPP" RELATED [KEGG COMPOUND:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N4O10P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWUKRGPVMMTMAF-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
is_a: CHEBI:63048

[Term]
id: CHEBI:29144
name: 4-carboxy-1-hydroxybutylthiamine diphosphate
def: "A 1,3-thiazolium cation that has formula C17H27N4O9P2S." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium" RELATED [ChEBI:]
synonym: "4-carboxy-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "4-carboxy-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N4O9P2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMJMACNCPLOAAZ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
is_a: CHEBI:63048

[Term]
id: CHEBI:978
name: 2-(1-hydroxyethyl)thiamine diphosphate
def: "A thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety." []
synonym: "2-Hydroxyethyl-ThPP" RELATED [KEGG COMPOUND:]
synonym: "2-(alpha-Hydroxyethyl)thiamine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23N4O8P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:58939
is_a: CHEBI:63048

[Term]
id: CHEBI:29141
name: 2-methyl-1-hydroxybutylthiamine diphosphate
def: "A 1,3-thiazolium cation that has formula C17H29N4O7P2S." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-methylbutyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "2-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "2-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "1-hydroxy-2-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:]
synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOEKSHHMFNQKPI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
is_a: CHEBI:63048

[Term]
id: CHEBI:45853
name: [(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate
is_a: CHEBI:29141

[Term]
id: CHEBI:29143
name: 3-methyl-1-hydroxybutylthiamine diphosphate
def: "A 1,3-thiazolium cation that has formula C17H29N4O7P2S." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:]
synonym: "3-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "1-hydroxy-3-methylbutyl-thiamine diphosphate" RELATED [ChEBI:]
synonym: "3-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-3-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:]
synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O7P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(31-17)5-6-29(23,24)28-30(25,26)27/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNWPWAAIDUNOEO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
is_a: CHEBI:63048

[Term]
id: CHEBI:46359
name: [(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate
is_a: CHEBI:29143

[Term]
id: CHEBI:9532
name: thiamine(1+) diphosphate
def: "Cationic form of thiamine diphosphate." []
synonym: "ThPP" RELATED [KEGG COMPOUND:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiamine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Thiamin diphosphate" RELATED [KEGG COMPOUND:]
synonym: "TPP" RELATED [KEGG COMPOUND:]
synonym: "Thiamin pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "C12H19N4O7P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:45931
relationship: is_conjugate_acid_of CHEBI:58937
is_a: CHEBI:63048

[Term]
id: CHEBI:9534
name: thiamine(1+) triphosphate
def: "A thiamine phosphate having an O-triphosphate moiety." []
synonym: "Thiamin triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Thiamine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N4O10P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:18284
relationship: is_conjugate_acid_of CHEBI:58938
is_a: CHEBI:63048

[Term]
id: CHEBI:36358
name: polyatomic ion
def: "An ion consisting of more than one atom." []
synonym: "polyatomic ions" RELATED [ChEBI:]
is_a: CHEBI:36357
is_a: CHEBI:24870

[Term]
id: CHEBI:25364
name: molecular ion
def: "In mass spectrometry, a molecular ion is an ion formed by the removal from (positive ions) or addition to (negative ions) a molecule of one or more electrons without fragmentation of the molecular structure." []
synonym: "molecular ions" RELATED [ChEBI:]
synonym: "molecular ion" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36358

[Term]
id: CHEBI:36875
name: radical ion
def: "A radical that carries an electric charge." []
synonym: "ion radical" RELATED [IUPAC:]
synonym: "radical ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "radical ions" RELATED [IUPAC:]
is_a: CHEBI:26519
is_a: CHEBI:24870

[Term]
id: CHEBI:36878
name: inorganic radical ion
synonym: "inorganic radical ions" RELATED [ChEBI:]
synonym: "inorganic ion radical" RELATED [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:36875

[Term]
id: CHEBI:36880
name: organic radical ion
synonym: "organic radical ions" RELATED [ChEBI:]
synonym: "organic ion radical" RELATED [ChEBI:]
is_a: CHEBI:36872
is_a: CHEBI:25699
is_a: CHEBI:36875

[Term]
id: CHEBI:36914
name: inorganic ion
synonym: "inorganic ions" RELATED [ChEBI:]
is_a: CHEBI:24870
is_a: CHEBI:24835

[Term]
id: CHEBI:60248
name: nickel ion
def: "A nickel atom having a net electric charge." []
is_a: CHEBI:36914

[Term]
id: CHEBI:60250
name: selenium ion
def: "A selenium atom having a net electric charge." []
is_a: CHEBI:36904
is_a: CHEBI:36914

[Term]
id: CHEBI:60249
name: lead ion
def: "A lead atom having a net electric charge." []
is_a: CHEBI:37193
is_a: CHEBI:36914

[Term]
id: CHEBI:60247
name: silver ion
def: "A silver atom having a net electric charge." []
is_a: CHEBI:36914
is_a: CHEBI:33966

[Term]
id: CHEBI:60270
name: caesium ion
def: "A caesium atom having a net electric charge." []
synonym: "cesium ion" RELATED [ChEBI:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36914
is_a: CHEBI:37128

[Term]
id: CHEBI:60271
name: tellurium ion
def: "A tellurium atom having a net electric charge." []
synonym: "Te" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36660
is_a: CHEBI:36914

[Term]
id: CHEBI:30453
name: telluride(2-)
def: "A tellurium ion that has formula Te." []
synonym: "tellanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluride(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluride" RELATED [IUPAC:]
synonym: "Te(2-)" RELATED [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Te/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSOKHXFFCGXDJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60271

[Term]
id: CHEBI:60272
name: aluminium ion
def: "An aluminium atom having a net electric charge." []
synonym: "aluminum ion" RELATED [ChEBI:]
is_a: CHEBI:36914
is_a: CHEBI:33628

[Term]
id: CHEBI:61310
name: chromium ion
def: "An chromium atom having a net electric charge." []
is_a: CHEBI:36914
is_a: CHEBI:23237

[Term]
id: CHEBI:25699
name: organic ion
synonym: "organic ions" RELATED [ChEBI:]
is_a: CHEBI:50860
is_a: CHEBI:24870

[Term]
id: CHEBI:26519
name: radical
def: "A molecular entity possessing an unpaired electron." []
synonym: "free radical" RELATED [ChEBI:]
synonym: "radical" EXACT IUPAC_NAME [IUPAC:]
synonym: "freies Radikal" RELATED [ChEBI:]
synonym: "radicales libres" RELATED [ChEBI:]
synonym: "Radikal" RELATED [ChEBI:]
synonym: "radicals" RELATED [IUPAC:]
synonym: "radical libre" RELATED [ChEBI:]
synonym: "Radikale" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:36871
name: inorganic radical
synonym: "inorganic radicals" RELATED [ChEBI:]
is_a: CHEBI:26519
is_a: CHEBI:24835

[Term]
id: CHEBI:16480
name: nitric oxide
alt_id: CHEBI:14657
alt_id: CHEBI:25546
alt_id: CHEBI:44452
alt_id: CHEBI:7583
def: "A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom." []
synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen monoxide" RELATED [IUPAC:]
synonym: "nitrosyl" RELATED [IUPAC:]
synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoxyde d'azote" RELATED [ChEBI:]
synonym: "oxido de nitrogeno(II)" RELATED [ChEBI:]
synonym: "Stickstoffmonoxid" RELATED [ChEBI:]
synonym: "[NO]" RELATED [MolBase:]
synonym: "oxyde azotique" RELATED [ChEBI:]
synonym: "(.)NO" RELATED [ChEBI:]
synonym: "oxyde nitrique" RELATED [ChEBI:]
synonym: "mononitrogen monoxide" RELATED [ChemIDplus:]
synonym: "Stickstoff(II)-oxid" RELATED [ChEBI:]
synonym: "oxido nitrico" RELATED [ChEBI:]
synonym: "NO(.)" RELATED [IUPAC:]
synonym: "nitrogen monooxide" RELATED [IUPAC:]
synonym: "monoxido de nitrogeno" RELATED [ChEBI:]
synonym: "(NO)(.)" RELATED [IUPAC:]
synonym: "NO" RELATED [KEGG COMPOUND:]
synonym: "Nitric oxide" EXACT [KEGG COMPOUND:]
synonym: "Nitrogen monoxide" RELATED [KEGG COMPOUND:]
synonym: "NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[N]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWUXSHHQAYIFBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196
is_a: CHEBI:36871
is_a: CHEBI:62764
is_a: CHEBI:26523

[Term]
id: CHEBI:29408
name: hydroxidooxidosulfur(.)
def: "A sulfur oxoacid that has formula HO2S." []
synonym: "(hydroxythio)oxidanyl" RELATED [IUPAC:]
synonym: "hydroxidooxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO(.)" RELATED [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[O]SO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2S/c1-3-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:29820
is_a: CHEBI:36871

[Term]
id: CHEBI:29448
name: trinitrogen(.)
def: "A triatomic nitrogen that has formula N3." []
synonym: "azide radical" RELATED [NIST Chemistry WebBook:]
synonym: "(N3)(.)" RELATED [IUPAC:]
synonym: "trinitrogen(2N--N)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trinitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3" RELATED FORMULA [ChEBI:]
synonym: "[N]=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N3/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUAJIKVIRGATIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35108
is_a: CHEBI:36871

[Term]
id: CHEBI:29312
name: sulfanyl
def: "A sulfur hydride that has formula HS." []
synonym: "HS(.)" RELATED [IUPAC:]
synonym: "SH" RELATED [NIST Chemistry WebBook:]
synonym: "hydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercapto radical" RELATED [NIST Chemistry WebBook:]
synonym: "mercapto" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogen monosulfide" RELATED [ChemIDplus:]
synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HS/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXQLVRUNWNTZOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
is_a: CHEBI:36871

[Term]
id: CHEBI:29315
name: phosphoryl
def: "A phosphorus oxide that has formula OP." []
synonym: "phosphorus monoxide" RELATED [IUPAC:]
synonym: "oxophosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoryl" EXACT [IUPAC:]
synonym: "PO(.)" RELATED [IUPAC:]
synonym: "oxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "O=[P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OP/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFGREXWGYUGZLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37349
is_a: CHEBI:36871

[Term]
id: CHEBI:37370
name: phosphorus dioxide
def: "A phosphorus oxide that has formula O2P." []
synonym: "dioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(IV) oxide" RELATED [ChEBI:]
synonym: "PO2(.)" RELATED [IUPAC:]
synonym: "phosphorus dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2P" RELATED FORMULA [ChEBI:]
synonym: "O=[P]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2P/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJDZTJNITSFKRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37349
is_a: CHEBI:36871

[Term]
id: CHEBI:29451
name: sulfidonitrogen(.)
def: "An inorganic radical that has formula NS." []
synonym: "mononitrogen monosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen monosulfide" RELATED [IUPAC:]
synonym: "(NS)(.)" RELATED [IUPAC:]
synonym: "nitrogen sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "NS(.)" RELATED [IUPAC:]
synonym: "sulfidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NS" RELATED FORMULA [ChEBI:]
synonym: "[N]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NS/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXTCFDCJXWLNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:29314
name: oxidochlorine(.)
def: "A chlorine oxide that has formula ClO." []
synonym: "oxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "monochlorine monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "chlorine monoxide" RELATED [IUPAC:]
synonym: "chlorine monooxide" RELATED [IUPAC:]
synonym: "ClO(.)" RELATED [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHYCGSASNAIGLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750
is_a: CHEBI:36871

[Term]
id: CHEBI:29416
name: chlorine trioxide
def: "A chlorine oxide that has formula ClO3." []
synonym: "chlorine trioxide" EXACT [IUPAC:]
synonym: "trioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(ClO3)(.)" RELATED [ChEBI:]
synonym: "trioxido-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO3(.)" RELATED [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVWHTOUAJSGEKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750
is_a: CHEBI:36871

[Term]
id: CHEBI:30242
name: fluoridooxygen(.)
def: "A fluorine oxide that has formula FO." []
synonym: "oxygen fluoride" RELATED [ChemIDplus:]
synonym: "OF(.)" RELATED [IUPAC:]
synonym: "fluoridooxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen monofluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "[O]F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXOFAYKVTOLJTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37752
is_a: CHEBI:36871

[Term]
id: CHEBI:29411
name: trioxidanyl
def: "An inorganic radical that has formula HO3." []
synonym: "hydridotrioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrido-1kappaH-trioxygen(2O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3(.)" RELATED [IUPAC:]
synonym: "trioxidanyl" EXACT [IUPAC:]
synonym: "HOOO(.)" RELATED [IUPAC:]
synonym: "HO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO3/c1-3-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:29875
name: bromidodioxygen(.)
def: "A bromine oxide that has formula BrO2." []
synonym: "bromidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine peroxide" RELATED [IUPAC:]
synonym: "(BrOO)(.)" RELATED [ChEBI:]
synonym: "bromidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine superoxide" RELATED [ChEBI:]
synonym: "BrOO" RELATED [NIST Chemistry WebBook:]
synonym: "BrOO(.)" RELATED [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO2/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVPMRNSNYCGGLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37764

[Term]
id: CHEBI:29874
name: bromine dioxide
def: "A bromine oxide that has formula BrO2." []
synonym: "bromine dioxide" EXACT [ChEBI:]
synonym: "OBrO" RELATED [NIST Chemistry WebBook:]
synonym: "BrO2(.)" RELATED [IUPAC:]
synonym: "(OBrO)(.)" RELATED [ChEBI:]
synonym: "dioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Br]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SISAYUDTHCIGLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37764

[Term]
id: CHEBI:29893
name: bromine tetraoxide
def: "A bromine oxide that has formula BrO4." []
synonym: "tetraoxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO4(.)" RELATED [IUPAC:]
synonym: "(BrO4)(.)" RELATED [ChEBI:]
synonym: "bromine tetraoxide" EXACT [IUPAC:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
synonym: "[O][Br](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZSVXWIAPGPGKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37764

[Term]
id: CHEBI:29887
name: bromine trioxide
def: "A bromine oxide that has formula BrO3." []
synonym: "BrO3(.)" RELATED [IUPAC:]
synonym: "bromine trioxide" EXACT [IUPAC:]
synonym: "(BrO3)(.)" RELATED [ChEBI:]
synonym: "trioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "[O]Br(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITCROISCRLZEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37764

[Term]
id: CHEBI:29876
name: oxidobromine(.)
alt_id: CHEBI:29869
alt_id: CHEBI:29870
def: "A bromine oxide that has formula BrO." []
synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO(.)" RELATED [IUPAC:]
synonym: "oxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine monooxide" RELATED [IUPAC:]
synonym: "bromine oxide" RELATED [ChemIDplus:]
synonym: "BrO" RELATED [ChEBI:]
synonym: "BrO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O]Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMSOWMGJJIHFTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37764
is_a: CHEBI:36871

[Term]
id: CHEBI:29902
name: iodidodioxygen(.)
def: "An iodine oxide that has formula IO2." []
synonym: "IOO" RELATED [NIST Chemistry WebBook:]
synonym: "(IOO)(.)" RELATED [ChEBI:]
synonym: "IOO(.)" RELATED [IUPAC:]
synonym: "iodine superoxide" RELATED [ChEBI:]
synonym: "iodidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine peroxide" RELATED [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OI" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO2/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQLLAFPHJYQKKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751
is_a: CHEBI:36871

[Term]
id: CHEBI:29901
name: iodine dioxide
def: "An iodine oxide that has formula IO2." []
synonym: "iodine dioxide" EXACT [IUPAC:]
synonym: "OIO" RELATED [NIST Chemistry WebBook:]
synonym: "dioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2(.)" RELATED [IUPAC:]
synonym: "[IO2](.)" RELATED [ChEBI:]
synonym: "(OIO)(.)" RELATED [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "O=[I]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXDJHDMIIZKXSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37751

[Term]
id: CHEBI:29910
name: iodine tetraoxide
def: "An iodine oxide that has formula IO4." []
synonym: "(IO4)(.)" RELATED [ChEBI:]
synonym: "iodine tetraoxide" EXACT [IUPAC:]
synonym: "tetraoxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4(.)" RELATED [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
synonym: "[O]I(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHFNRPRUYMCHCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37751

[Term]
id: CHEBI:29906
name: iodine trioxide
def: "An iodine oxide that has formula IO3." []
synonym: "iodine trioxide" EXACT [IUPAC:]
synonym: "IO3(.)" RELATED [IUPAC:]
synonym: "(IO3)(.)" RELATED [ChEBI:]
synonym: "trioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "[O]I(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQULLWOPQYQVNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751
is_a: CHEBI:36871

[Term]
id: CHEBI:29896
name: oxidoiodine(.)
def: "An iodine oxide that has formula IO." []
synonym: "IO(.)" RELATED [IUPAC:]
synonym: "oxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine monoxide" RELATED [IUPAC:]
synonym: "iodine monooxide" RELATED [IUPAC:]
synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine oxide" RELATED [NIST Chemistry WebBook:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O]I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFSVSXMRDKPOEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751
is_a: CHEBI:36871

[Term]
id: CHEBI:29929
name: (dioxido)hydroxidodioxidosulfur(.)
def: "A sulfur oxoacid that has formula HO5S." []
synonym: "sulfodioxidanyl" RELATED [ChEBI:]
synonym: "(dioxido)hydroxidodioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO4(.)" RELATED [IUPAC:]
synonym: "[SO2(OH)(OO)]2(.)" RELATED [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO5S/c1-5-6(2,3)4/h(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGJFBZYCMJBUEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:33402

[Term]
id: CHEBI:29410
name: (hydridosulfido)dioxygen(.)
def: "An inorganic radical that has formula HO2S." []
synonym: "HSOO(.)" RELATED [IUPAC:]
synonym: "(hydridosulfido)dioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]SO[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2S/c1-2-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWUAZNLOWMSNQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:29409
name: hydridosulfidodioxygen(.)
def: "An inorganic radical that has formula HO2S." []
synonym: "hydrido-1kappaH-sulfido-2kappaS-dioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroperoxysulfanyl" RELATED [IUPAC:]
synonym: "hydridosulfidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOS(.)" RELATED [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2S/c1-2-3/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKTIJJLUDKRQCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:30555
name: germyl
def: "A germanium hydride that has formula GeH3." []
synonym: "germyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "germyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GeH3)(.)" RELATED [ChEBI:]
synonym: "GeH3(.)" RELATED [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/GeH3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHYHZFHCWGGCOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33587
is_a: CHEBI:36871

[Term]
id: CHEBI:30560
name: silyl
def: "A silicon hydride that has formula H3Si." []
synonym: "SiH3(.)" RELATED [ChEBI:]
synonym: "silyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "(SiH3)(.)" RELATED [ChEBI:]
synonym: "trihydridosilicon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Si/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLRJXMHANKMLTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329
is_a: CHEBI:36871

[Term]
id: CHEBI:30558
name: plumbyl
def: "A lead hydride that has formula H3Pb." []
synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridolead(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(PbH3)(.)" RELATED [ChEBI:]
synonym: "PbH3(.)" RELATED [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPLOCYYVSMFUCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37184
is_a: CHEBI:36871

[Term]
id: CHEBI:30559
name: stannyl
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(.)" RELATED [IUPAC:]
synonym: "tin trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SnH3)(.)" RELATED [ChEBI:]
synonym: "stannyl" EXACT [IUPAC:]
synonym: "trihydridotin(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFUJPKYTFSXASN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37183
is_a: CHEBI:36871

[Term]
id: CHEBI:29767
name: aminoxyl
def: "The parent compound of the aminoxyl group of radicals." []
synonym: "dihydridooxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitroxide" RELATED [ChEBI:]
synonym: "H2NO(.)" RELATED [IUPAC:]
synonym: "aminooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoxyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitroxyl radical" RELATED [ChEBI:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2NO/c1-2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLFIGGHWWPSIEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:62764

[Term]
id: CHEBI:29330
name: nitrosodioxidanyl
def: "An inorganic radical that has formula NO3." []
synonym: "nitrosodioxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(dioxido)oxidonitrogen(.)" RELATED [IUPAC:]
synonym: "oxidoperoxidonitrogen(.)" RELATED [IUPAC:]
synonym: "ONOO(.)" RELATED [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O]ON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3/c2-1-4-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPGFERQQLIGTRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:29313
name: selanyl
def: "A selenium hydride that has formula HSe." []
synonym: "hydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe(.)" RELATED [IUPAC:]
synonym: "selenium monohydride" RELATED [NIST Chemistry WebBook:]
synonym: "selanyl" EXACT [IUPAC:]
synonym: "HSe" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Se][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HSe/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUGWMQXJZSOYNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903
is_a: CHEBI:36871

[Term]
id: CHEBI:29768
name: hydroxyazanyl
def: "An inorganic radical that has formula H2NO." []
synonym: "hydridohydroxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HONH(.)" RELATED [IUPAC:]
synonym: "hydroxyazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H][N]O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2NO/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMZRZHBDYRHGII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871

[Term]
id: CHEBI:29420
name: chlorine tetraoxide
def: "A chlorine oxide that has formula ClO4." []
synonym: "chlorine tetraoxide" EXACT [IUPAC:]
synonym: "ClO4(.)" RELATED [IUPAC:]
synonym: "(ClO4)(.)" RELATED [ChEBI:]
synonym: "tetraoxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXZQWBXGIHHEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:37750

[Term]
id: CHEBI:52357
name: chlorine dioxide
synonym: "dioxygen chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2(.)" RELATED [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37750
is_a: CHEBI:36871

[Term]
id: CHEBI:29415
name: dioxidochlorine(.)
def: "A chlorine dioxide that has formula ClO2." []
synonym: "dioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2Cl(.)" RELATED [ChEBI:]
synonym: "(OClO)(.)" RELATED [ChEBI:]
synonym: "chlorine dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "dioxido-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO2](.)" RELATED [ChEBI:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSVXSBDYLRYLIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52357

[Term]
id: CHEBI:29414
name: chloridodioxygen(.)
def: "A chlorine dioxide that has formula ClO2." []
synonym: "ClOO" RELATED [NIST Chemistry WebBook:]
synonym: "chloroperoxyl" RELATED [NIST Chemistry WebBook:]
synonym: "chlorine peroxide" RELATED [NIST Chemistry WebBook:]
synonym: "ClOO(.)" RELATED [IUPAC:]
synonym: "chlorine superoxide" RELATED [ChEBI:]
synonym: "(ClOO)(.)" RELATED [ChEBI:]
synonym: "chloridodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO2/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASCHNMXUWBEZDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52357

[Term]
id: CHEBI:61073
name: oxygen radical
def: "An inorganic radical in which a free electron resides on one or more oxygen atoms of an oxygen species." []
synonym: "oxygen radicals" RELATED [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:26523

[Term]
id: CHEBI:25935
name: hydroperoxyl
def: "An oxygen radical that has formula HO2." []
synonym: "perhydroxyl radical" RELATED [ChemIDplus:]
synonym: "hydroperoxo" RELATED [NIST Chemistry WebBook:]
synonym: "(HO2)(.)" RELATED [ChEBI:]
synonym: "hydroperoxy radical" RELATED [NIST Chemistry WebBook:]
synonym: "dioxidanyl" RELATED [IUPAC:]
synonym: "HO2(.)" RELATED [IUPAC:]
synonym: "peroxyl radical" RELATED [ChemIDplus:]
synonym: "hydrogen dioxide" RELATED [IUPAC:]
synonym: "hydridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroperoxyl" EXACT [IUPAC:]
synonym: "HO2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]O[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2/c1-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26523
is_a: CHEBI:61073

[Term]
id: CHEBI:29191
name: hydroxyl
alt_id: CHEBI:24707
alt_id: CHEBI:29190
def: "An oxygen radical that has formula HO." []
synonym: "(OH)(.)" RELATED [IUPAC:]
synonym: "hydroxyl" EXACT [IUPAC:]
synonym: "hydroxyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "hydridooxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO(.)" RELATED [IUPAC:]
synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO" RELATED FORMULA [ChEBI:]
synonym: "[O][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUJKJAMUKRIRHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
is_a: CHEBI:61073
is_a: CHEBI:26523

[Term]
id: CHEBI:36872
name: organic radical
synonym: "organic radicals" RELATED [ChEBI:]
is_a: CHEBI:26519

[Term]
id: CHEBI:29425
name: nitridosulfidocarbon(.)
def: "An organic radical that has formula CNS." []
synonym: "thiocyanato radical" RELATED [NIST Chemistry WebBook:]
synonym: "cyanosulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SCN)(.)" RELATED [IUPAC:]
synonym: "SCN(.)" RELATED [IUPAC:]
synonym: "nitridosulfidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "[S]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNS/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYAZXHASVIWIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29306
name: cyanyl
def: "An organic radical that has formula CN." []
synonym: "cyanogen" RELATED [NIST Chemistry WebBook:]
synonym: "CN(.)" RELATED [IUPAC:]
synonym: "(CN)(.)" RELATED [IUPAC:]
synonym: "nitridocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyano radical" RELATED [NIST Chemistry WebBook:]
synonym: "cyanyl" EXACT [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
synonym: "[C]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CN/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEVCWSUVFOYBFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29442
name: nitridoselenidocarbon(.)
def: "An organic radical that has formula CNSe." []
synonym: "cyanoselanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitridoselenidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SeCN)(.)" RELATED [IUPAC:]
synonym: "SeCN(.)" RELATED [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNSe/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWZQELPAXJTGSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29808
name: nitridooxidocarbon(.)
def: "An organic radical that has formula CNO." []
synonym: "nitridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCO radical" RELATED [NIST Chemistry WebBook:]
synonym: "isocyanato radical" RELATED [NIST Chemistry WebBook:]
synonym: "cyanato" RELATED [NIST Chemistry WebBook:]
synonym: "OCN(.)" RELATED [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CNO/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKKDKUMUWRTAIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:33544
name: alpha-amino-acid radical
synonym: "alpha-amino-acid radical" EXACT [ChEBI:]
synonym: "alpha-amino-acid radicals" RELATED [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:33546
name: D-amino acid radical
is_a: CHEBI:33544

[Term]
id: CHEBI:32738
name: D-cysteinyl radical
def: "A D-amino acid radical that has formula C3H6NO2S." []
synonym: "D-cysteine(.)" RELATED [ChEBI:]
synonym: "D-cysteine radical" RELATED [ChEBI:]
synonym: "D-cysteine thiyl radical" RELATED [ChEBI:]
synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cystein-S-yl" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[S])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33546
is_a: CHEBI:32740

[Term]
id: CHEBI:32739
name: D-cysteinyl radical residue
synonym: "-D-Cys(.)-" RELATED [ChEBI:]
synonym: "D-cysteine thiyl radical residue" RELATED [ChEBI:]
synonym: "D-Cys radical" RELATED [ChEBI:]
synonym: "D-cysteine radical residue" RELATED [ChEBI:]
synonym: "D-Cys(.)" RELATED [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32741

[Term]
id: CHEBI:32723
name: D-tryptophanyl radical
def: "A D-amino acid radical that has formula C11H11N2O2." []
synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tryptophan radical" RELATED [ChEBI:]
synonym: "D-tryptophan(.)" RELATED [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33546
is_a: CHEBI:32730
relationship: is_conjugate_base_of CHEBI:32724

[Term]
id: CHEBI:32725
name: D-tryptophanyl radical residue
synonym: "D-tryptophan radical residue" RELATED [ChEBI:]
synonym: "-D-Trp(.)-" RELATED [ChEBI:]
synonym: "D-Trp(.)" RELATED [ChEBI:]
synonym: "D-Trp radical" RELATED [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32733
relationship: is_conjugate_base_of CHEBI:32726

[Term]
id: CHEBI:33547
name: L-amino acid radical
is_a: CHEBI:33544

[Term]
id: CHEBI:32736
name: L-cysteinyl radical
def: "A cysteinyl radical that has formula C3H6NO2S." []
synonym: "L-cystein-S-yl" RELATED [ChEBI:]
synonym: "L-cysteine radical" RELATED [ChEBI:]
synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-cysteine(.)" RELATED [ChEBI:]
synonym: "L-cysteine thiyl radical" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[S])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32740
is_a: CHEBI:33547

[Term]
id: CHEBI:32737
name: L-cysteinyl radical residue
synonym: "Cys(.)" RELATED [ChEBI:]
synonym: "L-cysteine thiyl radical residue" RELATED [ChEBI:]
synonym: "Cys radical" RELATED [ChEBI:]
synonym: "L-cysteine radical residue" RELATED [ChEBI:]
synonym: "-Cys(.)-" RELATED [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32741
is_a: CHEBI:33728

[Term]
id: CHEBI:32712
name: L-tryptophanyl radical
def: "A L-amino acid radical that has formula C11H11N2O2." []
synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tryptophan(.)" RELATED [ChEBI:]
synonym: "L-tryptophan radical" RELATED [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33547
is_a: CHEBI:32730
relationship: is_conjugate_base_of CHEBI:32713

[Term]
id: CHEBI:32714
name: L-tryptophanyl radical residue
synonym: "Trp radical" RELATED [ChEBI:]
synonym: "L-tryptophan radical residue" RELATED [ChEBI:]
synonym: "Trp(.)" RELATED [ChEBI:]
synonym: "-Trp(.)-" RELATED [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:32733
relationship: is_conjugate_base_of CHEBI:32715

[Term]
id: CHEBI:32721
name: glycyl radical
def: "An alpha-amino-acid radical that has formula C2H4NO2." []
synonym: "glycine radical" RELATED [ChEBI:]
synonym: "gly(.)" RELATED [IUPAC:]
synonym: "amino(carboxy)methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "N[CH]C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXMZNKNJOBUNRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33544

[Term]
id: CHEBI:32722
name: glycyl radical residue
synonym: "Gly(.)" RELATED [ChEBI:]
synonym: "glycine radical residue" RELATED [ChEBI:]
synonym: "-Gly(.)-" RELATED [ChEBI:]
synonym: "Gly radical" RELATED [ChEBI:]
synonym: "C2H2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728

[Term]
id: CHEBI:32730
name: tryptophanyl radical
def: "An alpha-amino-acid radical that has formula C11H11N2O2." []
synonym: "trp(.)" RELATED [ChEBI:]
synonym: "tryptophan radical" RELATED [ChEBI:]
synonym: "tryptophan(.)" RELATED [IUPAC:]
synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33544
relationship: is_conjugate_base_of CHEBI:32729

[Term]
id: CHEBI:32733
name: tryptophanyl radical residue
synonym: "tryptophan radical residue" RELATED [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35417
relationship: is_conjugate_base_of CHEBI:32734

[Term]
id: CHEBI:32783
name: tyrosinyl radical
def: "An alpha-amino-acid radical that has formula C9H10NO3." []
synonym: "tyrosine radical" RELATED [ChEBI:]
synonym: "tyrosine(.)" RELATED [ChEBI:]
synonym: "tyrosinyl" RELATED [ChEBI:]
synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33544
relationship: is_conjugate_base_of CHEBI:32787

[Term]
id: CHEBI:32759
name: L-tyrosinyl radical
def: "A tyrosinyl radical that has formula C9H10NO3." []
synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosine(.)" RELATED [ChEBI:]
synonym: "L-tyrosine radical" RELATED [ChEBI:]
synonym: "L-tyrosinyl" RELATED [ChEBI:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32783
relationship: is_conjugate_base_of CHEBI:32763

[Term]
id: CHEBI:32766
name: L-tyrosinyl radical residue
synonym: "Tyr radical" RELATED [ChEBI:]
synonym: "-Tyr(.)-" RELATED [ChEBI:]
synonym: "Tyr(.)" RELATED [ChEBI:]
synonym: "L-tyrosine radical residue" RELATED [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:32791
relationship: is_conjugate_base_of CHEBI:32767

[Term]
id: CHEBI:32777
name: D-tyrosinyl radical
def: "A tyrosinyl radical that has formula C9H10NO3." []
synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tyrosine(.)" RELATED [ChEBI:]
synonym: "D-tyrosinyl" RELATED [ChEBI:]
synonym: "D-tyrosine radical" RELATED [ChEBI:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32783
relationship: is_conjugate_base_of CHEBI:32776

[Term]
id: CHEBI:32781
name: D-tyrosinyl radical residue
synonym: "D-Tyr(.)" RELATED [ChEBI:]
synonym: "-D-Tyr(.)-" RELATED [ChEBI:]
synonym: "D-tyrosine radical residue" RELATED [ChEBI:]
synonym: "D-Tyr radical" RELATED [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32791
relationship: is_conjugate_base_of CHEBI:32782

[Term]
id: CHEBI:32791
name: tyrosinyl radical residue
synonym: "tyrosine radical residue" RELATED [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35417
relationship: is_conjugate_base_of CHEBI:32792

[Term]
id: CHEBI:32740
name: cysteinyl radical
def: "An alpha-amino-acid radical that has formula C3H6NO2S." []
synonym: "cysteine(.)" RELATED [ChEBI:]
synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cys(.)" RELATED [ChEBI:]
synonym: "cysteine radical" RELATED [ChEBI:]
synonym: "cysteine thiyl radical" RELATED [ChEBI:]
synonym: "cystein-S-yl" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(C[S])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33544

[Term]
id: CHEBI:32741
name: cysteinyl radical residue
synonym: "cysteine radical residue" RELATED [ChEBI:]
synonym: "cysteine thiyl radical residue" RELATED [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
is_a: CHEBI:35417

[Term]
id: CHEBI:39477
name: aminoxyls
def: "Radicals derived from hydroxylamines by removal of the hydrogen atom from the hydroxy group. The synonymous terms nitroxyl radicals and nitroxides erroneously suggest the presence of a nitro group." []
synonym: "nitroxides" RELATED [ChEBI:]
synonym: "nitroxyl radicals" RELATED [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:32849
name: TEMPO
def: "An aminoxyl that has formula C9H18NO." []
synonym: "2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [NIST Chemistry WebBook:]
synonym: "TEMPO" EXACT [ChemIDplus:]
synonym: "1,1,5,5-tetramethylpentamethylene nitroxide" RELATED [NIST Chemistry WebBook:]
synonym: "(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,6,6-tetramethylpiperidinooxy radical" RELATED [NIST Chemistry WebBook:]
synonym: "C9H18NO" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCCC(C)(C)N1[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYTDEUPAUMOIOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:39477

[Term]
id: CHEBI:44491
name: 4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl\}amino)-TEMPO
def: "The 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO." []
synonym: "N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine" RELATED [PDB:]
synonym: "N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE" RELATED [PDBeChem:]
synonym: "[4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N6O5" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKHCZDZMODGNFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48588
is_a: CHEBI:35716
is_a: CHEBI:39477

[Term]
id: CHEBI:33228
name: TOAC
def: "An aminoxyl that has formula C10H19N2O3." []
synonym: "4-amino-4-carboxy-2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [ChemIDplus:]
synonym: "2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(4-amino-4-carboxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TOAC" EXACT [ChemIDplus:]
synonym: "C10H19N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCTFGDVLBOGMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26148
is_a: CHEBI:39477

[Term]
id: CHEBI:45594
name: 1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-pyrrolidin-3-ylcarbonylamino)propan-2-yl diphosphate
is_a: CHEBI:39477
is_a: CHEBI:46731
is_a: CHEBI:22680
is_a: CHEBI:35716
is_a: CHEBI:46770

[Term]
id: CHEBI:53728
name: 2-[(2-\{[2-(\{2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl\}amino)ethyl]amino\}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate
def: "An aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations." []
synonym: "2,3-bis(hexadecanoyloxy)propyl 2-({[2-({2-[(2,4-dinitro-5-{[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-yl]amino}phenyl)amino]ethyl}amino)-2-oxoethoxy]acetyl}amino)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid hapten II" RELATED [ChEBI:]
synonym: "C58H102N7O16P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPYGKLYFGRBLPV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39477
is_a: CHEBI:37739

[Term]
id: CHEBI:32772
name: methyloxidanyl
def: "An organic radical that has formula CH3O." []
synonym: "methoxy radical" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-O(.)" RELATED [IUPAC:]
synonym: "methyloxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methoxy" RELATED [ChemIDplus:]
synonym: "methoxyl" RELATED [ChemIDplus:]
synonym: "methyloxy" RELATED [ChemIDplus:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
synonym: "C[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRVDJDISBSALJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29309
name: methyl
def: "An organic radical that has formula CH3." []
synonym: "Methyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "(CH3)(.)" RELATED [ChEBI:]
synonym: "methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3(.)" RELATED [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCYWZMWISLQXQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16183
is_a: CHEBI:36872

[Term]
id: CHEBI:46886
name: formylmethyl
def: "An organic radical that has formula C2H3O." []
synonym: "2-oxoethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O" RELATED FORMULA [ChEBI:]
synonym: "[H][C]([H])C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3O/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FATAVLOOLIRUNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:46887
name: acetyl
def: "An organic radical that has formula C2H3O." []
synonym: "acetyl radical" RELATED [ChemIDplus:]
synonym: "methyloxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3CO" RELATED [NIST Chemistry WebBook:]
synonym: "C2H3O" RELATED FORMULA [ChEBI:]
synonym: "C[C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3O/c1-2-3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUCNEACPLKLKNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29327
name: oxomethyl
def: "An organic radical that has formula CHO." []
synonym: "HCO(.)" RELATED [IUPAC:]
synonym: "formyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "hydridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO" RELATED FORMULA [ChEBI:]
synonym: "[H][C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO/c1-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFHIDWOYWUOIHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:33099
name: (hydridonitrato)hydroxidocarbon(.)
def: "An organic radical that has formula CH2NO." []
synonym: "(hydridonitrato)hydroxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNCOH(.)" RELATED [IUPAC:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
synonym: "O[C]=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:48372
name: anilinyl
def: "An organic radical that has formula C6H6N." []
synonym: "phenylamino" RELATED [IUPAC:]
synonym: "anilinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenaminyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "anilino radical" RELATED [NIST Chemistry WebBook:]
synonym: "anilino" RELATED [IUPAC:]
synonym: "C6H6N" RELATED FORMULA [ChEBI:]
synonym: "[NH]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSMPSHPWCOOUJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:33100
name: carbamoyl
def: "An organic radical that has formula CH2NO." []
synonym: "(dihydridonitrato)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NCO(.)" RELATED [IUPAC:]
synonym: "carbamoyl" EXACT [ChemIDplus:]
synonym: "carbamoyl radical" RELATED [ChemIDplus:]
synonym: "aminooxomethyl" RELATED [ChemIDplus:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
synonym: "N[C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2NO/c2-1-3/h(H2,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:33053
name: 1H-inden-1-yl
def: "An organic radical that has formula C9H7." []
synonym: "1H-inden-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7" RELATED FORMULA [ChEBI:]
synonym: "[H][C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGHNDJJPPOAIHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41921
is_a: CHEBI:36872

[Term]
id: CHEBI:30085
name: ethynyl
def: "An organic radical that has formula C2H." []
synonym: "hydridodicarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCC(.)" RELATED [IUPAC:]
synonym: "C2H(.)" RELATED [IUPAC:]
synonym: "ethynyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethynyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "C2H" RELATED FORMULA [ChEBI:]
synonym: "[C]#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H/c1-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEHVFKKSDRMODV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872
relationship: has_parent_hydride CHEBI:27518

[Term]
id: CHEBI:30737
name: trichloromethyl(.)
def: "An organic radical that has formula CCl3." []
synonym: "CCl3(.)" RELATED [IUPAC:]
synonym: "trichloromethyl(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloromethyl" RELATED [NIST Chemistry WebBook:]
synonym: "trichloromethyl free radical" RELATED [ChemIDplus:]
synonym: "trichloromethyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "CCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[C](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBZJXHCVGLJWFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:51363
name: carbene
def: "The electrically neutral species H2C(2.) and its derivatives, in which the carbon is covalently bonded to two univalent groups of any kind or a divalent group and bears two nonbonding electrons, which may be spin-paired (singlet state) or spin-non-paired (triplet state)." []
synonym: "carbenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbenes" RELATED [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29357
name: methanediyl
def: "A carbene that has formula CH2." []
synonym: "methylene" RELATED [NIST Chemistry WebBook:]
synonym: "carbene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene radical" RELATED [ChemIDplus:]
synonym: "methanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2(2.)" RELATED [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[CH2]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51363

[Term]
id: CHEBI:51375
name: singlet methanediyl
def: "A methanediyl that has formula CH2." []
synonym: "dihydridocarbon(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "singlet carbene" RELATED [ChEBI:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29357

[Term]
id: CHEBI:51376
name: triplet methanediyl
def: "A methanediyl that has formula CH2." []
synonym: "triplet carbene" RELATED [ChEBI:]
synonym: "dihydridocarbon(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29357

[Term]
id: CHEBI:51365
name: acyl carbene
def: "Any compound acyl-C(2.)-R. In organic chemistry, an unspecified acyl carbene is commonly a carboxylic acyl carbene." []
synonym: "acyl carbenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51363

[Term]
id: CHEBI:51366
name: imidoyl carbene
def: "Carbenes having the structure R-C(=NR')-C(2.)-R''." []
synonym: "imidoyl carbenes" RELATED [ChEBI:]
synonym: "imidoyl carbenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51363

[Term]
id: CHEBI:51367
name: vinyl carbene
def: "Carbenes having a vinylic group on a carbenic carbon atom, RR'C=CR''-C(2.)-R'''." []
synonym: "RR'C=CR''-C(2.)-R'''" RELATED [IUPAC:]
synonym: "vinyl carbenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl carbenes" RELATED [ChEBI:]
is_a: CHEBI:51363

[Term]
id: CHEBI:51369
name: N-heterocyclic carbene
def: "A compound based on a N-heterocycle containing a carbene C(2.) atom directly bonded to one or two of the heterocyclic nitrogen atoms." []
synonym: "N-heterocyclic carbenes" RELATED [ChEBI:]
synonym: "NHC" RELATED [ChEBI:]
is_a: CHEBI:51363

[Term]
id: CHEBI:51377
name: imidazol-2-ylidenes
def: "Carbenes containing an imidazol-2-ylidene skeleton." []
is_a: CHEBI:51369

[Term]
id: CHEBI:51378
name: 1,3-dimethylimidazol-2-ylidene
def: "An imidazol-2-ylidene that has formula C5H8N2." []
synonym: "1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8N2" RELATED FORMULA [ChEBI:]
synonym: "CN1[C]N(C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQVRXLRYFUEHNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51377

[Term]
id: CHEBI:51379
name: imidazol-2-ylidene
def: "A member of the imidazol-2-ylidenes that has formula C3H4N2." []
synonym: "1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "[C]1NC=CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATQYNBNTEXNNIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51377

[Term]
id: CHEBI:51370
name: dichlorocarbene
def: "A carbene that has formula CCl2." []
synonym: "dichloridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloromethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloromethylene" RELATED [NIST Chemistry WebBook:]
synonym: "CCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[C]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFBUKDPBVNJDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51363

[Term]
id: CHEBI:33052
name: 1H-inden-1-ylidene
def: "A carbene that is derived from 1H-indene." []
synonym: "indene-1,1-diyl" RELATED [ChEBI:]
synonym: "indenylidene" RELATED [ChEBI:]
synonym: "1H-inden-1-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6" RELATED FORMULA [ChEBI:]
synonym: "[C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRBHURBJIHILRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41921
is_a: CHEBI:51363

[Term]
id: CHEBI:51382
name: hydridocarbon
synonym: "hydridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36872

[Term]
id: CHEBI:29430
name: hydridocarbon(.)
def: "A hydridocarbon that has formula CH." []
synonym: "hydridocarbon(.) (doublet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH)(.)" RELATED [IUPAC:]
synonym: "CH(.)" RELATED [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
synonym: "[C][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16183
is_a: CHEBI:51382

[Term]
id: CHEBI:51383
name: hydridocarbon(3.)
def: "A hydridocarbon that has formula CH." []
synonym: "methylidyne" RELATED [IUPAC:]
synonym: "CH(3.)" RELATED [IUPAC:]
synonym: "carbyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridocarbon(3.) (quartet)" RELATED [IUPAC:]
synonym: "hydridocarbon(3.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanetriyl" RELATED [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
synonym: "[CH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51382

[Term]
id: CHEBI:36769
name: cyclopentadienyl
def: "An organic radical that has formula C5H5." []
synonym: "cyclopentadienyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "cyclopentadienyl" EXACT [IUPAC:]
synonym: "cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
synonym: "[CH]1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPYIUKIBUJFXII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30664
is_a: CHEBI:36872

[Term]
id: CHEBI:16504
name: monodehydro-L-ascorbic acid
alt_id: CHEBI:25385
alt_id: CHEBI:14614
alt_id: CHEBI:6981
def: "An organic radical that has formula C6H7O6." []
synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monodehydroascorbate" RELATED [KEGG COMPOUND:]
synonym: "C6H7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1[O])[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59513
is_a: CHEBI:36872

[Term]
id: CHEBI:15817
name: semiquinone
alt_id: CHEBI:26646
alt_id: CHEBI:15079
alt_id: CHEBI:9103
def: "An organic radical resulting from the formal addition of one hydrogen atom with its electron to a quinone (or from the formal removal of one hydrogen atom with its electron from the corresponding hydroquinone)." []
synonym: "semiquinones" RELATED [ChEBI:]
synonym: "semiquinone" EXACT [UniProt:]
synonym: "Semiquinone" EXACT [KEGG COMPOUND:]
synonym: "Semiquinone radical" RELATED [KEGG COMPOUND:]
synonym: "Semidione" RELATED [KEGG COMPOUND:]
is_a: CHEBI:36872

[Term]
id: CHEBI:48452
name: pyrroloquinoline semiquinone
def: "A semiquinone that has formula C14H7N2O8." []
synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4-one-5-ol" RELATED [ChemIDplus:]
synonym: "(2,7,9-tricarboxy-5-hydroxy-1H-pyrrolo[2,3-f]quinolin-4-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,7,9-tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one" RELATED [ChemIDplus:]
synonym: "PQQH" RELATED [ChemIDplus:]
synonym: "pyrrolo-quinoline semiquinone" RELATED [ChemIDplus:]
synonym: "C14H7N2O8" RELATED FORMULA [ChEBI:]
synonym: "[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H7N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,18H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKRODJWIGYCXIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26461
is_a: CHEBI:15817
is_a: CHEBI:27093

[Term]
id: CHEBI:22730
name: benzosemiquinones
def: "A semiquinone derived from a benzoquinone by formal addition of one hydrogen atom with its electron." []
is_a: CHEBI:15817

[Term]
id: CHEBI:28301
name: o-Benzosemiquinone
alt_id: CHEBI:25616
alt_id: CHEBI:10608
is_a: CHEBI:22730

[Term]
id: CHEBI:17977
name: benzosemiquinone
alt_id: CHEBI:3035
alt_id: CHEBI:13881
alt_id: CHEBI:25820
def: "A member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone)." []
synonym: "semiquinone radical" RELATED [ChEBI:]
synonym: "1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl" RELATED [IUPAC:]
synonym: "4-hydroxyphenyloxyl" RELATED [ChEBI:]
synonym: "hydroquinone radical" RELATED [ChEBI:]
synonym: "p-benzosemiquinone radical" RELATED [ChEBI:]
synonym: "(4-hydroxyphenyl)oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Benzosemiquinone" RELATED [KEGG COMPOUND:]
synonym: "Benzosemiquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O]c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLHUBROMZOAQMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22730

[Term]
id: CHEBI:62801
name: ethyl
def: "An organic radical derived from ethane." []
synonym: "(CH3CH2)(.)" RELATED [ChEBI:]
synonym: "Et(.)" RELATED [ChEBI:]
synonym: "CH3CH2(.)" RELATED [ChEBI:]
synonym: "ethyl radical" RELATED [ChEBI:]
synonym: "ethane radical" RELATED [ChEBI:]
synonym: "C2H5" RELATED FORMULA [ChEBI:]
synonym: "[H][C]([H])C([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5/c1-2/h1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36872
relationship: has_parent_hydride CHEBI:42266

[Term]
id: CHEBI:29431
name: methanetriyl
synonym: "hydridocarbon(3.)(quartet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH(3.)" RELATED [IUPAC:]
synonym: "(CH)(3.)" RELATED [ChEBI:]
synonym: "methanetriyl" EXACT IUPAC_NAME [IUPAC:]
relationship: has_parent_hydride CHEBI:16183
is_a: CHEBI:26519

[Term]
id: CHEBI:24835
name: inorganic molecular entity
def: "A molecular entity that contains no carbon." []
synonym: "anorganische Verbindungen" RELATED [ChEBI:]
synonym: "inorganics" RELATED [ChEBI:]
synonym: "inorganic compounds" RELATED [ChEBI:]
synonym: "inorganic entity" RELATED [ChEBI:]
synonym: "inorganic molecular entities" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:24836
name: inorganic oxide
synonym: "inorganic oxides" RELATED [ChEBI:]
is_a: CHEBI:25741
is_a: CHEBI:24835

[Term]
id: CHEBI:24837
name: inorganic peroxide
def: "Compounds of structure ROOR' in which R and R' are inorganic groups." []
synonym: "inorganic peroxides" RELATED [ChEBI:]
synonym: "inorganic peroxide" EXACT [ChEBI:]
is_a: CHEBI:24836
is_a: CHEBI:25940

[Term]
id: CHEBI:16240
name: hydrogen peroxide
alt_id: CHEBI:24637
alt_id: CHEBI:13354
alt_id: CHEBI:13355
alt_id: CHEBI:5586
alt_id: CHEBI:44812
def: "An inorganic peroxide that has formula H2O2." []
synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOH" RELATED [IUPAC:]
synonym: "dihydrogen dioxide" RELATED [IUPAC:]
synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OH(OH)]" RELATED [MolBase:]
synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxydol" RELATED [KEGG COMPOUND:]
synonym: "Hydrogen peroxide" EXACT [KEGG COMPOUND:]
synonym: "H2O2" RELATED [KEGG COMPOUND:]
synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem:]
synonym: "H2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OO[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29192
is_a: CHEBI:24837
is_a: CHEBI:26523

[Term]
id: CHEBI:35927
name: chlorine peroxide
def: "A dichlorine dioxide that has formula Cl2O2." []
synonym: "bis(chloridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClOOCl" RELATED [IUPAC:]
synonym: "chlorine oxide" RELATED [ChemIDplus:]
synonym: "dichlorine peroxide" RELATED [IUPAC:]
synonym: "dichlorine dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "ClOOCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O2/c1-3-4-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAYPHUUCLRDEAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24837
is_a: CHEBI:52355

[Term]
id: CHEBI:29391
name: peroxybis(sulfanide)
def: "An inorganic peroxide that has formula O2S2." []
synonym: "dioxidanedithiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxybis(sulfanide)" EXACT [IUPAC:]
synonym: "bis(sulfidooxygenate)(O--O)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SOOS](2-)" RELATED [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[S-]OO[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c3-1-2-4/h3-4H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBNJSZYFWVVQBO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24837
is_a: CHEBI:48154

[Term]
id: CHEBI:62750
name: nitrosoperoxycarbonic acid
def: "A carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals." []
synonym: "CHNO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)OON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSZMOTXUZYNGAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24837
relationship: is_conjugate_acid_of CHEBI:62726
is_a: CHEBI:35605
is_a: CHEBI:35800

[Term]
id: CHEBI:26864
name: technetium dioxide
def: "A technetium molecular entity that has formula O2Tc." []
synonym: "technetium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "TcO2" RELATED [ChEBI:]
synonym: "technetium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2Tc" RELATED FORMULA [ChEBI:]
synonym: "O=[Tc]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.Tc" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVKJXWOUXWRRJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24836
is_a: CHEBI:26865

[Term]
id: CHEBI:35196
name: nitrogen oxide
synonym: "oxides of nitrogen" RELATED [ChEBI:]
synonym: "nitrogen oxides" RELATED [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:24836

[Term]
id: CHEBI:17045
name: dinitrogen oxide
alt_id: CHEBI:7598
alt_id: CHEBI:14661
alt_id: CHEBI:25568
alt_id: CHEBI:44250
def: "A nitrogen oxide that has formula N2O." []
synonym: "laughing gas" RELATED [ChemIDplus:]
synonym: "nitrogenium oxydulatum" RELATED [ChEBI:]
synonym: "NNO" RELATED [IUPAC:]
synonym: "Lachgas" RELATED [ChEBI:]
synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoxyde d'azote" RELATED [ChemIDplus:]
synonym: "factitious air" RELATED [ChemIDplus:]
synonym: "nitrogen protoxide" RELATED [ChemIDplus:]
synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Distickstoffmonoxid" RELATED [ChEBI:]
synonym: "diazyne 1-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Stickstoff(I)-oxid" RELATED [ChEBI:]
synonym: "gaz hilarant" RELATED [ChEBI:]
synonym: "N2O" RELATED [IUPAC:]
synonym: "oxyde nitreux" RELATED [ChEBI:]
synonym: "Dinitrogen monoxide" RELATED [KEGG COMPOUND:]
synonym: "Nitrous oxide" RELATED [KEGG COMPOUND:]
synonym: "Dinitrogen oxide" EXACT [KEGG COMPOUND:]
synonym: "NITROUS OXIDE" RELATED [PDBeChem:]
synonym: "N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O/c1-2-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQPLMRYTRLFLPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29120
name: oxidonitrogen(1+)
def: "A nitrogen oxide that has formula NO." []
synonym: "Nitrosyl ion" RELATED [ChemIDplus:]
synonym: "Nitrogen oxide cation" RELATED [NIST Chemistry WebBook:]
synonym: "oxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO](+)" RELATED [MolBase:]
synonym: "NO(+)" RELATED [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "N#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEJOCWOXCDWNID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29803
name: dinitrogen tetraoxide
def: "A nitrogen oxide that has formula N2O4." []
synonym: "Distickstofftetroxid" RELATED [ChEBI:]
synonym: "[N(NO2)O2]" RELATED [MolBase:]
synonym: "bis(dioxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2NNO2" RELATED [IUPAC:]
synonym: "dinitrogen tetroxide" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen tetroxide" RELATED [ChemIDplus:]
synonym: "N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O4/c3-1(4)2(5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPZPJSADLPSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:33101
name: nitrogen dioxide
alt_id: CHEBI:29332
alt_id: CHEBI:39851
alt_id: CHEBI:29784
def: "A nitrogen oxide that has formula NO2." []
synonym: "NO2(.)" RELATED [IUPAC:]
synonym: "nitryl" RELATED [IUPAC:]
synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO2)(.)" RELATED [IUPAC:]
synonym: "ONO(.)" RELATED [IUPAC:]
synonym: "NITROGEN DIOXIDE" EXACT [PDBeChem:]
synonym: "[NO2]" RELATED [MolBase:]
synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2" RELATED [ChEBI:]
synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stickstoffdioxid" RELATED [NIST Chemistry WebBook:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "O=[N]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCXJVPUVTGWSNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29329
name: nitrooxidanyl
def: "A nitrogen oxide that has formula NO3." []
synonym: "trioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO3)(.)" RELATED [IUPAC:]
synonym: "nitrooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen trioxide" RELATED [NIST Chemistry WebBook:]
synonym: "O2NO(.)" RELATED [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O][N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPJKMVATUPSWOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29804
name: 1,2-dinitrosodioxidane
def: "A nitrogen oxide that has formula N2O4." []
synonym: "2,5-diazy-1,3,4,6-tetraoxy[6]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "ONOONO" RELATED [IUPAC:]
synonym: "1,2-dinitrosodioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(nitrosyl-kappaN-oxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=NOON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O4/c3-1-5-6-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTVRPSBYSGATQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29799
name: dinitrogen trioxide
def: "A nitrogen oxide that has formula N2O3." []
synonym: "O2NNO" RELATED [IUPAC:]
synonym: "Dinitrogen trioxide" EXACT [NIST Chemistry WebBook:]
synonym: "trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O3/c3-1-2(4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZDSILRDTDCIQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29802
name: dinitrogen pentaoxide
def: "A nitrogen oxide that has formula N2O5." []
synonym: "mu-oxido-bis(dioxidonitrogen)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salpetersaeureanhydrid" RELATED [ChEBI:]
synonym: "dinitrogen pentaoxide" EXACT [IUPAC:]
synonym: "dinitrooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dinitrogen pentoxide" RELATED [NIST Chemistry WebBook:]
synonym: "O2NONO2" RELATED [IUPAC:]
synonym: "Distickstoffpentoxid" RELATED [ChEBI:]
synonym: "N2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWWCURLKEXEFQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29800
name: mu-oxidobis(oxidonitrogen)
def: "A nitrogen oxide that has formula N2O3." []
synonym: "O=N-O-N=O" RELATED [NIST Chemistry WebBook:]
synonym: "mu-oxidobis(oxidonitrogen)" EXACT [ChEBI:]
synonym: "ONONO" RELATED [IUPAC:]
synonym: "dinitrosooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2O3" RELATED FORMULA [ChEBI:]
synonym: "O=NON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O3/c3-1-5-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEOYNUHKXVGWFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29121
name: oxidonitrate(1-)
def: "A nitrogen oxide that has formula NO." []
synonym: "Nitric oxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "oxonitrate(1-) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO(-)" RELATED [IUPAC:]
synonym: "oxonitrate(I) anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "[N-]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29797
name: dioxohydrazine
def: "A nitrogen oxide that has formula N2O2." []
synonym: "dioxohydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(oxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ONNO" RELATED [IUPAC:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=NN=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O2/c3-1-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZLYZRGJCVQKKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29801
name: trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)
def: "A nitrogen oxide that has formula N2O3." []
synonym: "trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O2NNO](2-)" RELATED [IUPAC:]
synonym: "N2O3(2-)" RELATED [IUPAC:]
synonym: "N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]N([O-])N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2O3/c3-1-2(4)5/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDJGQNJPALSQEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29424
name: dioxidonitrogen(1+)
def: "A nitrogen oxide that has formula NO2." []
synonym: "NO2+" RELATED [NIST Chemistry WebBook:]
synonym: "dioxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO2)(+)" RELATED [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "O=[N+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/NO2/c2-1-3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMBRFUXPXNIUCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:33623
name: aluminium oxides
synonym: "oxides of aluminium" RELATED [ChEBI:]
synonym: "oxides of aluminum" RELATED [ChEBI:]
synonym: "aluminum oxides" RELATED [ChEBI:]
is_a: CHEBI:33620
is_a: CHEBI:24836

[Term]
id: CHEBI:30187
name: aluminium oxide
synonym: "aluminium(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminiumoxid" RELATED [ChEBI:]
synonym: "Tonerde" RELATED [ChEBI:]
synonym: "dialuminium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum oxide" RELATED [ChemIDplus:]
synonym: "alumina" RELATED [NIST Chemistry WebBook:]
synonym: "Al2O3" RELATED [IUPAC:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33623

[Term]
id: CHEBI:30191
name: alpha-aluminium oxide
synonym: "Al2O3 (corundum type)" RELATED [IUPAC:]
synonym: "corundum" RELATED [ChemIDplus:]
synonym: "Korund" RELATED [ChemIDplus:]
synonym: "alpha-Aluminiumoxid" RELATED [ChEBI:]
synonym: "alpha-Al2O3" RELATED [ChEBI:]
synonym: "alpha-alumina" RELATED [ChEBI:]
synonym: "aluminium(III) oxide (corundum type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30187

[Term]
id: CHEBI:30192
name: gamma-aluminium oxide
synonym: "gamma- Aluminiumoxid" RELATED [ChEBI:]
synonym: "gamma-Al2O3" RELATED [ChEBI:]
synonym: "gamma-alumina" RELATED [ChEBI:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30187

[Term]
id: CHEBI:30128
name: oxidoaluminium
def: "An aluminium oxide that has formula AlO." []
synonym: "aluminium monooxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlO]" RELATED [IUPAC:]
synonym: "oxidoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "aluminium monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "O=[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.O" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIRCTMFFNKZQPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33623

[Term]
id: CHEBI:30130
name: oxidoaluminate(1-)
def: "An aluminium oxide that has formula AlO." []
synonym: "oxidoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO-" RELATED [NIST Chemistry WebBook:]
synonym: "aluminum oxide anion" RELATED [NIST Chemistry WebBook:]
synonym: "AlO(-)" RELATED [IUPAC:]
synonym: "[AlO](-)" RELATED [ChEBI:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "[O-][Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.O/q;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFOAGJJIFDBIGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33623

[Term]
id: CHEBI:30129
name: oxidoaluminium(1+)
def: "An aluminium oxide that has formula AlO." []
synonym: "Aluminum oxide cation" RELATED [NIST Chemistry WebBook:]
synonym: "oxidoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO(+)" RELATED [IUPAC:]
synonym: "[AlO](+)" RELATED [ChEBI:]
synonym: "AlO+" RELATED [NIST Chemistry WebBook:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "O=[Al+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.O/q+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AENDPCOLKHDBIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33623

[Term]
id: CHEBI:30188
name: hydroxidooxidoaluminium
def: "An aluminium hydroxide that has formula AlHO2." []
synonym: "hydroxidooxidoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO(OH)" RELATED [IUPAC:]
synonym: "aluminum oxide hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "aluminum hydroxide oxide" RELATED [NIST Chemistry WebBook:]
synonym: "aluminum hydroxide oxide (Al(OH)O)" RELATED [ChemIDplus:]
synonym: "OAlOH" RELATED [NIST Chemistry WebBook:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Al]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.H2O.O/h;1H2;/q+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAHBNUUHRFUEAI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33626
is_a: CHEBI:33623

[Term]
id: CHEBI:30190
name: alpha-hydroxidooxidoaluminium
synonym: "hydroxidooxidoaluminium (diaspore type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-AlO(OH)" RELATED [ChEBI:]
synonym: "diaspore" RELATED [ChEBI:]
synonym: "AlO(OH) (diaspore type)" RELATED [IUPAC:]
synonym: "Diaspore (Al(OH)O)" RELATED [ChemIDplus:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30188

[Term]
id: CHEBI:30189
name: gamma-hydroxidooxidoaluminium
synonym: "gamma-AlO(OH)" RELATED [ChEBI:]
synonym: "Boehmite" RELATED [ChemIDplus:]
synonym: "Boehmite (Al(OH)O)" RELATED [ChemIDplus:]
synonym: "AlO(OH) (boehmite type)" RELATED [IUPAC:]
synonym: "hydroxidooxidoaluminium (boehmite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30188

[Term]
id: CHEBI:35777
name: boron oxide
synonym: "oxides of boron" RELATED [ChEBI:]
synonym: "boron oxides" RELATED [ChEBI:]
is_a: CHEBI:22916
is_a: CHEBI:24836

[Term]
id: CHEBI:30163
name: diboron trioxide
def: "A boron oxide that has formula B2O3." []
synonym: "B2O3" RELATED [ChEBI:]
synonym: "Boric anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "Boric oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Boron oxide" RELATED [ChemIDplus:]
synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2O3" RELATED FORMULA [ChEBI:]
synonym: "O=BOB=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2O3/c3-1-5-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKWMSGQKBLHBQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35777

[Term]
id: CHEBI:30162
name: oxidoboron
def: "A boron oxide that has formula BO." []
synonym: "boron monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BO]" RELATED [IUPAC:]
synonym: "boron monooxide" RELATED [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "[B]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOWNZPNSYMGTMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35777

[Term]
id: CHEBI:30161
name: oxidoboron(1+)
def: "A boron oxide that has formula BO." []
synonym: "BO+" RELATED [NIST Chemistry WebBook:]
synonym: "[BO](+)" RELATED [ChEBI:]
synonym: "BO(+)" RELATED [IUPAC:]
synonym: "oxidoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "B#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSXTYPBDUJXGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35777

[Term]
id: CHEBI:33327
name: silicon oxide
synonym: "silicon oxides" RELATED [ChEBI:]
synonym: "oxides of silicon" RELATED [ChEBI:]
is_a: CHEBI:26677
is_a: CHEBI:24836

[Term]
id: CHEBI:30563
name: silicon dioxide
def: "A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens." []
synonym: "silica" RELATED [ChEBI:]
synonym: "SiO2" RELATED [IUPAC:]
synonym: "(SiO2)n" RELATED [ChEBI:]
synonym: "silicic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kieselsaeureanhydrid" RELATED [ChEBI:]
synonym: "Siliziumdioxid" RELATED [ChEBI:]
synonym: "[SiO2]" RELATED [MolBase:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
synonym: "O=[Si]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2Si/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYPSYNLAJGMNEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327

[Term]
id: CHEBI:46727
name: quartz
synonym: "Quarz" RELATED [ChEBI:]
synonym: "Quartz" EXACT [ChemIDplus:]
synonym: "Tiefquarz" RELATED [ChEBI:]
synonym: "alpha-quartz" RELATED [ChemIDplus:]
synonym: "silicon oxide" RELATED [NIST Chemistry WebBook:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46725
is_a: CHEBI:30563

[Term]
id: CHEBI:46728
name: chalcedony
synonym: "Chalcedon" RELATED [ChEBI:]
synonym: "Chalzedon" RELATED [ChEBI:]
synonym: "calcedoine" RELATED [ChEBI:]
synonym: "Chalcedony" EXACT [ChemIDplus:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46725
is_a: CHEBI:30563

[Term]
id: CHEBI:46729
name: vitreous silica
synonym: "fused silica" RELATED [NIST Chemistry WebBook:]
synonym: "amorphous silica" RELATED [ChemIDplus:]
synonym: "silica glass" RELATED [NIST Chemistry WebBook:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30563

[Term]
id: CHEBI:50828
name: silicon dioxide nanoparticle
def: "A nanoparticle consisting of silicon dioxide." []
synonym: "silica nanoparticle" RELATED [ChEBI:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30563
is_a: CHEBI:52855

[Term]
id: CHEBI:30588
name: silicon monoxide
def: "A silicon oxide that has formula OSi." []
synonym: "oxidosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon(II) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiO" RELATED [IUPAC:]
synonym: "silicon monooxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSi" RELATED FORMULA [ChEBI:]
synonym: "[O+]#[Si-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OSi/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIVNPJMFVYWSIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327

[Term]
id: CHEBI:30589
name: oxidosilicon(1+)
def: "A silicon oxide that has formula OSi." []
synonym: "SiO(+)" RELATED [IUPAC:]
synonym: "oxidosilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSi+" RELATED [NIST Chemistry WebBook:]
synonym: "[SiO](+)" RELATED [ChEBI:]
synonym: "OSi" RELATED FORMULA [ChEBI:]
synonym: "[O]#[Si+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OSi/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWVRFXMLYJICKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33327

[Term]
id: CHEBI:33501
name: uranium oxide
synonym: "uranium oxides" RELATED [ChEBI:]
synonym: "uranium oxide" EXACT [ChEBI:]
is_a: CHEBI:24836
is_a: CHEBI:37587

[Term]
id: CHEBI:29124
name: dioxouranium(1+)
def: "An uranium oxide that has formula O2U." []
synonym: "dioxidouranium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxouranium(1+)" EXACT [IUPAC:]
synonym: "[UO2](+)" RELATED [ChEBI:]
synonym: "UO2(+)" RELATED [IUPAC:]
synonym: "dioxidouranium(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranyl(V) cation" RELATED [ChEBI:]
synonym: "uranyl(1+)" RELATED [ChEBI:]
synonym: "uranyl(1+) ion" RELATED [ChEBI:]
synonym: "dioxouranium(V)" RELATED [IUPAC:]
synonym: "O2U" RELATED FORMULA [ChEBI:]
synonym: "O=[U+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.U/q;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXQFOSFQUUEWOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33501

[Term]
id: CHEBI:43515
name: dioxouranium(2+)
alt_id: CHEBI:43511
alt_id: CHEBI:27215
def: "An uranium oxide that has formula O2U." []
synonym: "URANYL (VI) ION" RELATED [PDBeChem:]
synonym: "uranyl ion(2+)" RELATED [ChemIDplus:]
synonym: "dioxidouranium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranyl(VI) cation" RELATED [ChEBI:]
synonym: "dioxouranium(VI)" RELATED [IUPAC:]
synonym: "dioxouranium(2+)" EXACT [IUPAC:]
synonym: "[UO2](2+)" RELATED [MolBase:]
synonym: "dioxidouranium(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranyl ion" RELATED [ChEBI:]
synonym: "uranyl(2+)" RELATED [ChEBI:]
synonym: "uranyl(2+) ion" RELATED [ChEBI:]
synonym: "UO2(2+)" RELATED [IUPAC:]
synonym: "O2U" RELATED FORMULA [ChEBI:]
synonym: "O=[U++]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.U/q;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYICGPHECJFCBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33501

[Term]
id: CHEBI:35174
name: vanadium oxide
synonym: "vanadium oxides" RELATED [ChEBI:]
is_a: CHEBI:27275
is_a: CHEBI:24836

[Term]
id: CHEBI:30047
name: vanadium dioxide
def: "A vanadium oxide that has formula O2V." []
synonym: "vanadium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "VO2" RELATED [IUPAC:]
synonym: "vanadium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[VO2]" RELATED [MolBase:]
synonym: "O2V" RELATED FORMULA [ChEBI:]
synonym: "O=[V]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.V" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRUMUEUJTSXQOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35174

[Term]
id: CHEBI:30048
name: dioxidovanadium(1+)
def: "A vanadium oxide that has formula O2V." []
synonym: "dioxidovanadium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[VO2](+)" RELATED [ChEBI:]
synonym: "VO2(+)" RELATED [IUPAC:]
synonym: "O2V" RELATED FORMULA [ChEBI:]
synonym: "O=[V+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.V/q;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAZIGFGVBWJXOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35174

[Term]
id: CHEBI:30044
name: vanadium monoxide
def: "A vanadium oxide that has formula OV." []
synonym: "VO" RELATED [IUPAC:]
synonym: "vanadium(II) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium monooxide" RELATED [IUPAC:]
synonym: "OV" RELATED FORMULA [ChEBI:]
synonym: "O=[V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O.V" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYSTTGVDIFUAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35174

[Term]
id: CHEBI:30046
name: oxidovanadium(2+)
def: "A vanadium oxide that has formula OV." []
synonym: "oxovanadium(IV)" RELATED [IUPAC:]
synonym: "oxidovanadium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "VO(2+)" RELATED [IUPAC:]
synonym: "[VO](2+)" RELATED [ChEBI:]
synonym: "OV" RELATED FORMULA [ChEBI:]
synonym: "O=[V++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O.V/q;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHHDXUNFNAZUGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35174

[Term]
id: CHEBI:30045
name: divanadium pentaoxide
def: "A vanadium oxide that has formula O5V2." []
synonym: "V2O5" RELATED [IUPAC:]
synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(V) oxide" RELATED [IUPAC:]
synonym: "O5V2" RELATED FORMULA [ChEBI:]
synonym: "O=[V](=O)O[V](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5O.2V" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTDGMZSJNCJKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35174

[Term]
id: CHEBI:37749
name: halogen oxide
synonym: "halogen oxides" RELATED [ChEBI:]
synonym: "halogen oxide" EXACT [ChEBI:]
is_a: CHEBI:24836

[Term]
id: CHEBI:37750
name: chlorine oxide
synonym: "chlorine oxides" RELATED [ChEBI:]
is_a: CHEBI:37749

[Term]
id: CHEBI:29418
name: dioxidochlorine(1+)
def: "A chlorine oxide that has formula ClO2." []
synonym: "dioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2(+)" RELATED [IUPAC:]
synonym: "[ClO2](+)" RELATED [ChEBI:]
synonym: "OClO+" RELATED [NIST Chemistry WebBook:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO2/c2-1-3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVQYMEMTCMFUIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:29417
name: trioxidochlorine(1+)
def: "A chlorine oxide that has formula ClO3." []
synonym: "trioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO3](+)" RELATED [ChEBI:]
synonym: "ClO3(+)" RELATED [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl+](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZFDBCKHPKUNCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:30140
name: (dichlorine dioxide)(1+)
synonym: "O2Cl2(+)" RELATED [IUPAC:]
synonym: "Cl2O2(+)" RELATED [IUPAC:]
synonym: "[Cl2O2](+)" RELATED [ChEBI:]
synonym: "(dioxygen dichloride)(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:52353
name: chlorine perchlorate
synonym: "ClOCl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O4/c1-6-2(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRONPIZRZBBOBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:52355
name: dichlorine dioxide
synonym: "O2Cl2" RELATED [IUPAC:]
synonym: "Cl2O2" RELATED [IUPAC:]
synonym: "Dichlordioxid" RELATED [ChEBI:]
synonym: "dioxygen dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:52354
name: chloro chlorite
def: "A dichlorine dioxide that has formula Cl2O2." []
synonym: "Cl(ClO2)" RELATED [NIST Chemistry WebBook:]
synonym: "ClOClO" RELATED [NIST Chemistry WebBook:]
synonym: "(chlorooxy)chlorane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "ClOCl=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O2/c1-4-2-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFBJUMZWZDHTIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52355

[Term]
id: CHEBI:52356
name: dichlorine heptaoxide
def: "A chlorine oxide that has formula Cl2O7." []
synonym: "oxybis(chlorane) hexaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "perchloric anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "dichlorine heptoxide" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2O7" RELATED [IUPAC:]
synonym: "(perchloryloxy)chlorane trioxide" RELATED [NIST Chemistry WebBook:]
synonym: "Dichlorheptaoxid" RELATED [ChEBI:]
synonym: "Cl2O7" RELATED FORMULA [ChEBI:]
synonym: "O=Cl(=O)(=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O7/c3-1(4,5)9-2(6,7)8" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCDFUIZLRPEIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:37751
name: iodine oxide
synonym: "iodine oxides" RELATED [ChEBI:]
is_a: CHEBI:37749
is_a: CHEBI:24860

[Term]
id: CHEBI:29907
name: trioxidoiodine(1+)
def: "An iodine oxide that has formula IO3." []
synonym: "trioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO3(+)" RELATED [IUPAC:]
synonym: "[IO3](+)" RELATED [ChEBI:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "O=[I+](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZBVIRVYWXLEBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751

[Term]
id: CHEBI:29914
name: diiodine pentaoxide
def: "An iodine oxide that has formula I2O5." []
synonym: "O2IOIO2" RELATED [ChEBI:]
synonym: "mu-oxido-bis(dioxidoiodine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iodine pentoxide" RELATED [ChemIDplus:]
synonym: "I2O5" RELATED FORMULA [ChemIDplus:]
synonym: "O=I(=O)OI(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIZCJSDBWZTASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751

[Term]
id: CHEBI:29903
name: dioxidoiodine(1+)
def: "An iodine oxide that has formula IO2." []
synonym: "IO2(+)" RELATED [IUPAC:]
synonym: "dioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO2](+)" RELATED [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "O=[I+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO2/c2-1-3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMCPNGBIBHWOGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751

[Term]
id: CHEBI:29899
name: oxidoiodine(1+)
def: "An iodine oxide that has formula IO." []
synonym: "IO(+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO](+)" RELATED [ChEBI:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "O=[I+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/IO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULDSQGQGADPJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37751

[Term]
id: CHEBI:37752
name: fluorine oxide
synonym: "fluorine oxides" RELATED [ChEBI:]
is_a: CHEBI:37749

[Term]
id: CHEBI:30243
name: fluoridooxygen(1+)
def: "A fluorine oxide that has formula FO." []
synonym: "OF(+)" RELATED [IUPAC:]
synonym: "fluoridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "O=[F+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYDJPXZJMHGWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37752

[Term]
id: CHEBI:47866
name: dioxygen difluoride
def: "A fluorine oxide that has formula F2O2." []
synonym: "O2F2" RELATED [IUPAC:]
synonym: "bis(fluoridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "difluorodioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorine dioxide" RELATED [ChemIDplus:]
synonym: "perfluoroperoxide" RELATED [NIST Chemistry WebBook:]
synonym: "FOOF" RELATED [NIST Chemistry WebBook:]
synonym: "dioxygen difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2O2" RELATED FORMULA [ChEBI:]
synonym: "FOOF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2O2/c1-3-4-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=REAOZOPEJGPVCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37752

[Term]
id: CHEBI:37764
name: bromine oxide
synonym: "bromine oxides" RELATED [ChEBI:]
is_a: CHEBI:37749
is_a: CHEBI:22928

[Term]
id: CHEBI:29873
name: oxidobromine(1+)
def: "A bromine oxide that has formula BrO." []
synonym: "[BrO](+)" RELATED [ChEBI:]
synonym: "oxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO(+)" RELATED [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AONHAXGGZGXMAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37764

[Term]
id: CHEBI:29880
name: dioxidobromine(1+)
def: "A bromine oxide that has formula BrO2." []
synonym: "dioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2(+)" RELATED [IUPAC:]
synonym: "[BrO2](+)" RELATED [ChEBI:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO2/c2-1-3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDMPCWSTIFORDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37764

[Term]
id: CHEBI:29886
name: trioxidobromine(1+)
def: "A bromine oxide that has formula BrO3." []
synonym: "trioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO3(+)" RELATED [IUPAC:]
synonym: "[BrO3](+)" RELATED [ChEBI:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRSZNUPGQVVJAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37764

[Term]
id: CHEBI:46725
name: oxide mineral
synonym: "oxide minerals" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:24836

[Term]
id: CHEBI:50817
name: iron oxide mineral
synonym: "iron oxide minerals" RELATED [ChEBI:]
is_a: CHEBI:50816
is_a: CHEBI:46725

[Term]
id: CHEBI:46726
name: magnetite
synonym: "ferumoxytol" RELATED [ChemIDplus:]
synonym: "magnetite" EXACT [ChEBI:]
synonym: "Magnetit" RELATED [ChEBI:]
synonym: "Magneteisen" RELATED [ChEBI:]
synonym: "Magneteisenstein" RELATED [ChEBI:]
synonym: "magnetita" RELATED [ChEBI:]
synonym: "Fe3O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50817
is_a: CHEBI:50821

[Term]
id: CHEBI:50823
name: magnetite nanoparticle
def: "A nanoparticle consisting of magnetite." []
is_a: CHEBI:50822
is_a: CHEBI:46726

[Term]
id: CHEBI:50818
name: hematite
synonym: "Blutstein" RELATED [ChEBI:]
synonym: "oligist" RELATED [ChemIDplus:]
synonym: "hematite" EXACT [ChEBI:]
synonym: "Haematit" RELATED [ChEBI:]
synonym: "oligiste" RELATED [ChEBI:]
synonym: "hematita" RELATED [ChEBI:]
synonym: "blood stone" RELATED [ChemIDplus:]
synonym: "haematite" RELATED [ChEBI:]
synonym: "Fe2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50817
is_a: CHEBI:50819

[Term]
id: CHEBI:50824
name: hematite nanoparticle
synonym: "haematite nanoparticle" RELATED [ChEBI:]
synonym: "haematite nanoparticle" RELATED [ChEBI:]
is_a: CHEBI:50822
is_a: CHEBI:50818

[Term]
id: CHEBI:52990
name: tin oxide
def: "A compound of tin and oxygen." []
synonym: "oxides of tin" RELATED [ChEBI:]
synonym: "tin oxides" RELATED [ChEBI:]
is_a: CHEBI:24836
is_a: CHEBI:50535

[Term]
id: CHEBI:52991
name: tin dioxide
def: "A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms." []
synonym: "tin(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tin Oxide" RELATED [ChemIDplus:]
synonym: "White tin oxide" RELATED [ChemIDplus:]
synonym: "Tin Peroxide" RELATED [ChemIDplus:]
synonym: "tin dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stannic dioxide" RELATED [ChemIDplus:]
synonym: "Cassiterite" RELATED [ChemIDplus:]
synonym: "tin(IV) oxide" RELATED [SUBMITTER:]
synonym: "Stannic oxide" RELATED [ChemIDplus:]
synonym: "Flowers of tin" RELATED [ChemIDplus:]
synonym: "Stannic anhydride" RELATED [ChemIDplus:]
synonym: "stannic oxide" RELATED [SUBMITTER:]
synonym: "O2Sn" RELATED FORMULA [ChEBI:]
synonym: "O=[Sn]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOLBLPGZBRYERU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52990

[Term]
id: CHEBI:62842
name: beryllium oxide
def: "A compound of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules." []
synonym: "Beryllia" RELATED [ChemIDplus:]
synonym: "BeO" RELATED [ChEBI:]
synonym: "Beryllium monoxide" RELATED [ChemIDplus:]
synonym: "oxoberyllium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeO" RELATED FORMULA [ChEBI:]
synonym: "[Be]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.O" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTPBRCUWZOMYOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33780
is_a: CHEBI:24836

[Term]
id: CHEBI:48154
name: sulfur oxide
synonym: "Schwefeloxide" RELATED [ChEBI:]
synonym: "oxides of sulfur" RELATED [ChEBI:]
synonym: "sulfur oxides" RELATED [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:24836

[Term]
id: CHEBI:18422
name: sulfur dioxide
alt_id: CHEBI:45789
alt_id: CHEBI:9351
alt_id: CHEBI:8992
def: "A sulfur oxide that has formula O2S." []
synonym: "sulfurous oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Schwefel(IV)-oxid" RELATED [ChEBI:]
synonym: "SO2" RELATED [IUPAC:]
synonym: "Schwefeldioxid" RELATED [ChemIDplus:]
synonym: "sulfurous anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "sulphur dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxosulfane oxide" RELATED [PDBeChem:]
synonym: "SULFUR DIOXIDE" EXACT [PDBeChem:]
synonym: "Sulfur dioxide" EXACT [KEGG COMPOUND:]
synonym: "[SO2]" RELATED [IUPAC:]
synonym: "SO2" RELATED [KEGG COMPOUND:]
synonym: "O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=S=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2S/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAHZWNYVWXNFOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48154

[Term]
id: CHEBI:45822
name: sulfur monoxide
alt_id: CHEBI:45819
alt_id: CHEBI:29383
def: "A sulfur oxide that has formula OS." []
synonym: "SULFUR OXIDE" RELATED [PDBeChem:]
synonym: "sulphur monoxide" RELATED [ChEBI:]
synonym: "Sulfur oxide" RELATED [ChemIDplus:]
synonym: "[SO]" RELATED [IUPAC:]
synonym: "sulfur monooxide" RELATED [IUPAC:]
synonym: "sulfur monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO" RELATED [IUPAC:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "O=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OS/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTQHKBHJIVJGKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48154

[Term]
id: CHEBI:29384
name: sulfur trioxide
def: "A sulfur oxide that has formula O3S." []
synonym: "sulphur trioxide" RELATED [ChEBI:]
synonym: "[SO3]" RELATED [MolBase:]
synonym: "SO3" RELATED [IUPAC:]
synonym: "sulfur trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "O=S(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O3S/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48154

[Term]
id: CHEBI:33242
name: inorganic hydride
synonym: "inorganic hydrides" RELATED [ChEBI:]
is_a: CHEBI:24835
is_a: CHEBI:33692

[Term]
id: CHEBI:36902
name: chalcogen hydride
synonym: "chalcogen hydride" EXACT [ChEBI:]
synonym: "chalcogen hydrides" RELATED [ChEBI:]
is_a: CHEBI:33242
is_a: CHEBI:33304

[Term]
id: CHEBI:33693
name: oxygen hydride
synonym: "hydrides of oxygen" RELATED [ChEBI:]
synonym: "oxygen hydride" EXACT [ChEBI:]
synonym: "oxygen hydrides" RELATED [ChEBI:]
is_a: CHEBI:36902

[Term]
id: CHEBI:16234
name: hydroxide
alt_id: CHEBI:44641
alt_id: CHEBI:5594
alt_id: CHEBI:13365
alt_id: CHEBI:13419
def: "An oxygen hydride that has formula HO." []
synonym: "OH(-)" RELATED [UniProt:]
synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OH(-)" RELATED [IUPAC:]
synonym: "HYDROXIDE ION" RELATED [PDBeChem:]
synonym: "HO-" RELATED [KEGG COMPOUND:]
synonym: "OH-" RELATED [KEGG COMPOUND:]
synonym: "HO(-)" RELATED [UniProt:]
synonym: "HO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
relationship: is_conjugate_base_of CHEBI:15377

[Term]
id: CHEBI:29915
name: hydroxylium
def: "An oxygen hydride that has formula HO." []
synonym: "[OH](+)" RELATED [ChEBI:]
synonym: "hydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO(+)" RELATED [IUPAC:]
synonym: "hydroxyl cation" RELATED [NIST Chemistry WebBook:]
synonym: "oxidanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxylium" EXACT [IUPAC:]
synonym: "HO" RELATED FORMULA [ChEBI:]
synonym: "[O+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSCUNRCIQGLERU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693

[Term]
id: CHEBI:15377
name: water
alt_id: CHEBI:42043
alt_id: CHEBI:43228
alt_id: CHEBI:13352
alt_id: CHEBI:10743
alt_id: CHEBI:42857
alt_id: CHEBI:44292
alt_id: CHEBI:44819
alt_id: CHEBI:44701
alt_id: CHEBI:27313
alt_id: CHEBI:5585
def: "An inorganic hydroxy compound that has formula H2O." []
synonym: "aqua" RELATED [ChEBI:]
synonym: "hydrogen hydroxide" RELATED [ChEBI:]
synonym: "Wasser" RELATED [ChEBI:]
synonym: "water" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OH2]" RELATED [IUPAC:]
synonym: "oxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen oxide" RELATED [IUPAC:]
synonym: "HOH" RELATED [ChEBI:]
synonym: "dihydridooxygen" RELATED [IUPAC:]
synonym: "eau" RELATED [ChEBI:]
synonym: "agua" RELATED [ChEBI:]
synonym: "acqua" RELATED [ChEBI:]
synonym: "WATER" EXACT [PDBeChem:]
synonym: "BOUND WATER" RELATED [PDBeChem:]
synonym: "H2O" RELATED [KEGG COMPOUND:]
synonym: "Water" EXACT [KEGG COMPOUND:]
synonym: "H2O" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
relationship: is_conjugate_acid_of CHEBI:16234
relationship: is_conjugate_base_of CHEBI:29412
is_a: CHEBI:37176
is_a: CHEBI:52625

[Term]
id: CHEBI:29375
name: diprotium oxide
def: "A water that has formula H2O." []
synonym: "((1)H2)water" RELATED [IUPAC:]
synonym: "diprotium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O" RELATED FORMULA [ChEBI:]
synonym: "[1H]O[1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i/hH2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-YOGHCVPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:41981
name: dideuterium oxide
alt_id: CHEBI:41979
alt_id: CHEBI:29373
def: "A water that has formula D2O." []
synonym: "DEUTERATED WATER" RELATED [PDBeChem:]
synonym: "D2O" RELATED [IUPAC:]
synonym: "[OD2]" RELATED [MolBase:]
synonym: "dideuterium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "schweres Wasser" RELATED [ChEBI:]
synonym: "Deuteriumoxid" RELATED [ChEBI:]
synonym: "deuterium oxide" RELATED [ChemIDplus:]
synonym: "((2)H2)water" RELATED [IUPAC:]
synonym: "heavy water" RELATED [NIST Chemistry WebBook:]
synonym: "D2O" RELATED FORMULA [ChEBI:]
synonym: "[2H]O[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i/hD2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:29374
name: ditritium oxide
def: "A water that has formula O2T." []
synonym: "ueberscheweres Wasser" RELATED [ChEBI:]
synonym: "tritiated water" RELATED [ChemIDplus:]
synonym: "superheavy water" RELATED [ChEBI:]
synonym: "T2O" RELATED [IUPAC:]
synonym: "tritium oxide" RELATED [ChemIDplus:]
synonym: "((3)H2)water" RELATED [IUPAC:]
synonym: "ditritium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2T" RELATED FORMULA [ChEBI:]
synonym: "[3H]O[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i/hT2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-PWCQTSIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:33806
name: deuterium hydrogen oxide
def: "A water that has formula DHO." []
synonym: "halbschweres Wasser" RELATED [ChEBI:]
synonym: "HDO" RELATED [ChEBI:]
synonym: "water-d1" RELATED [NIST Chemistry WebBook:]
synonym: "((2)H1)water" RELATED [IUPAC:]
synonym: "H(2)HO" RELATED [IUPAC:]
synonym: "[ODH]" RELATED [MolBase:]
synonym: "deuterium hydrogen oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "semiheavy water" RELATED [ChEBI:]
synonym: "DHO" RELATED FORMULA [ChEBI:]
synonym: "[H]O[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i/hD" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-DYCDLGHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:33811
name: hydrogen tritium oxide
def: "A water that has formula HOT." []
synonym: "((3)H1)water" RELATED [IUPAC:]
synonym: "monotritiated water" RELATED [ChemIDplus:]
synonym: "H(3)HO" RELATED [IUPAC:]
synonym: "water-t" RELATED [NIST Chemistry WebBook:]
synonym: "water-t1" RELATED [ChEBI:]
synonym: "tritiated water (HTO)" RELATED [ChemIDplus:]
synonym: "hydrogen tritium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOT" RELATED FORMULA [ChEBI:]
synonym: "HTO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]O[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i/hT" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-MNYXATJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:33813
name: ((18)O)water
def: "A water that has formula H2O." []
synonym: "H2(18)O" RELATED [IUPAC:]
synonym: "(18)OH2" RELATED [ChEBI:]
synonym: "heavy-oxygen water" RELATED [ChEBI:]
synonym: "((18)O)water" EXACT IUPAC_NAME [IUPAC:]
synonym: "water-(18)O" RELATED [NIST Chemistry WebBook:]
synonym: "H2O" RELATED FORMULA [ChEBI:]
synonym: "[H][18O][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15377

[Term]
id: CHEBI:46629
name: oxo group
alt_id: CHEBI:29353
alt_id: CHEBI:44607
synonym: "=O" RELATED [IUPAC:]
synonym: "oxo" EXACT IUPAC_NAME [IUPAC:]
synonym: "OXO GROUP" EXACT [PDBeChem:]
synonym: "O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:36587
name: organic oxo compound
def: "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element." []
synonym: "organic oxo compounds" RELATED [ChEBI:]
synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:36586
name: carbonyl compound
def: "Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives." []
synonym: "carbonyl compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36587
is_a: CHEBI:36963

[Term]
id: CHEBI:17478
name: aldehyde
alt_id: CHEBI:13432
alt_id: CHEBI:13806
alt_id: CHEBI:8750
alt_id: CHEBI:2554
alt_id: CHEBI:13805
alt_id: CHEBI:13753
alt_id: CHEBI:22291
def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." []
synonym: "aldehyde" EXACT [ChEBI:]
synonym: "aldehydes" RELATED [ChEBI:]
synonym: "Aldehyd" RELATED [ChEBI:]
synonym: "aldehido" RELATED [ChEBI:]
synonym: "aldehidos" RELATED [ChEBI:]
synonym: "RC(=O)H" RELATED [IUPAC:]
synonym: "aldehydum" RELATED [ChEBI:]
synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aldehyde" EXACT [KEGG COMPOUND:]
synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHOR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36586

[Term]
id: CHEBI:38124
name: dialdehyde
def: "Any aldehyde with two aldehyde groups." []
synonym: "bialdehyde" RELATED [ChEBI:]
synonym: "bialdehydes" RELATED [ChEBI:]
synonym: "dialdehydes" RELATED [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:38123
name: but-2-enedial
def: "A dialdehyde that has formula C4H4O2." []
synonym: "but-2-enedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:39827
name: fumaraldehyde
alt_id: CHEBI:38125
alt_id: CHEBI:39820
def: "A but-2-enedial that has formula C4H4O2." []
synonym: "(2E)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "BUT-2-ENEDIAL" RELATED [PDBeChem:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38123

[Term]
id: CHEBI:38126
name: malealdehyde
def: "A but-2-enedial that has formula C4H4O2." []
synonym: "(Z)-2-butenedial" RELATED [ChemIDplus:]
synonym: "(2Z)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C/C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38123

[Term]
id: CHEBI:5964
name: iridodial
def: "A dialdehyde that has formula C10H16O2." []
synonym: "Iridodial" EXACT [KEGG COMPOUND:]
synonym: "2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CCC(C(C)C=O)C1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMCYXRFNNOPPPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:25
name: (+)-iridodial
def: "An iridodial that has formula C10H16O2." []
synonym: "(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxoethyl]cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Iridodial" EXACT [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMCYXRFNNOPPPR-AXTSPUMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5964

[Term]
id: CHEBI:4685
name: dolichodial
def: "A dialdehyde that has formula C10H14O2." []
synonym: "(1R,2S,5S)-2-(1-formylvinyl)-5-methylcyclopentanecarbaldehyde" RELATED [IUPAC:]
synonym: "Dolichodial" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,5S)-2-(1-formylethenyl)-5-methylcyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BORBLDJNKYHVJP-FXBDTBDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:3159
name: botrydial
def: "A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea." []
synonym: "botrydial" EXACT [UniProt:]
synonym: "(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Botrydial" EXACT [KEGG COMPOUND:]
synonym: "C17H26O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJFIYVCSGNWVPJ-GKKOWQTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:53107
name: aflatoxin B1 dialdehyde
def: "A 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position." []
synonym: "2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl)succinaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12O9" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTRNKJQPSSVUEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124
is_a: CHEBI:39432

[Term]
id: CHEBI:53155
name: 2,6-dimethylocta-2,4,6-trienedial
def: "An apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions." []
synonym: "(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "apo-8',15-apo-carotene-dial" RELATED [SUBMITTER:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPJGVKZRXCHMCC-LNFQZQFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:38124
is_a: CHEBI:49247

[Term]
id: CHEBI:53164
name: 2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial
def: "An apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions." []
synonym: "(2E,4E,6E,8E,10E)-2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUAQRXARBNSQNL-AYMWACOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:36758
is_a: CHEBI:38124

[Term]
id: CHEBI:53166
name: crocetin dialdehyde
def: "An apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions." []
synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "Crocetindial" RELATED [LIPID MAPS:]
synonym: "Crocetin dialdehyde" EXACT [LIPID MAPS:]
synonym: "C20H24O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHCIKUXPWFLCFN-QHUUTLAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:38124
is_a: CHEBI:53186

[Term]
id: CHEBI:53171
name: 4,9-dimethyldodeca-2,4,6,8,10-pentaenedial
def: "A 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions." []
synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXJSYJRWEUENRT-PSAUJTBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:38124
is_a: CHEBI:53183

[Term]
id: CHEBI:53176
name: 4-methylocta-2,4,6-trienedial
def: "A 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position." []
synonym: "(2E,4E,6E)-4-methylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLZZDTVXNYNFKH-BNFXUGDESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:38124
is_a: CHEBI:53183

[Term]
id: CHEBI:566274
name: malonaldehyde
alt_id: CHEBI:43895
def: "The dialdehyde of malonic acid and a biomarker of oxidative damage to lipids caused by smoking. It exists in vivo mainly in the enol form." []
synonym: "MDD" RELATED [ChEBI:]
synonym: "1,3-Propanedial" RELATED [ChemIDplus:]
synonym: "propanedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "Malonyldialdehyde" RELATED [ChemIDplus:]
synonym: "Malondialdehyde" RELATED [ChemIDplus:]
synonym: "1,3-Propanedione" RELATED [ChemIDplus:]
synonym: "Malonodialdehyde" RELATED [ChemIDplus:]
synonym: "MDA" RELATED [ChEBI:]
synonym: "1,3-Propanedialdehyde" RELATED [ChemIDplus:]
synonym: "Malonic aldehyde" RELATED [ChemIDplus:]
synonym: "Malonic dialdehyde" RELATED [ChemIDplus:]
synonym: "C3H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=CCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:34779
name: glyoxal
def: "The smallest possible dialdehyde which consists of ethane having oxo groups on both carbons." []
synonym: "Biformal" RELATED [ChemIDplus:]
synonym: "Oxalaldehyde" RELATED [ChemIDplus:]
synonym: "1,2-Ethanedione" RELATED [ChemIDplus:]
synonym: "glyoxal aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Ethanedial" RELATED [ChemIDplus:]
synonym: "Biformyl" RELATED [ChemIDplus:]
synonym: "oxal" RELATED [ChEBI:]
synonym: "Diformyl" RELATED [ChemIDplus:]
synonym: "ethane-1,2-dial" RELATED [ChEBI:]
synonym: "Diformal" RELATED [ChemIDplus:]
synonym: "ethanedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyoxylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "C2H2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38124

[Term]
id: CHEBI:62450
name: 4,4'-diapolycopenedial
def: "An apo carotenoid, the dialdehyde formed from 4,4'-diapolycopene." []
synonym: "4,4'-diapolycopene dialdehyde" RELATED [ChEBI:]
synonym: "diapolycopendial" RELATED [ChEBI:]
synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "diapolycopenedial" RELATED [ChEBI:]
synonym: "4,4'-diapo-psi,psi-carotenedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial" RELATED [ChEBI:]
synonym: "C30H36O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBHXTIIHLYSQRY-RAGRHNDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53183
is_a: CHEBI:38124
is_a: CHEBI:51688
relationship: has_parent_hydride CHEBI:62449

[Term]
id: CHEBI:24779
name: imidazolylacetaldehyde
synonym: "imidazolylacetaldehydes" RELATED [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:17478

[Term]
id: CHEBI:28104
name: 1-methylimidazole-4-acetaldehyde
alt_id: CHEBI:644
alt_id: CHEBI:20135
alt_id: CHEBI:1605
alt_id: CHEBI:19063
def: "An imidazolylacetaldehyde that has formula C6H8N2O." []
synonym: "(1-methyl-1H-imidazol-4-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylimidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Methylimidazole acetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Methylimidazoleacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc(CC=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24779

[Term]
id: CHEBI:27398
name: imidazole-4-acetaldehyde
alt_id: CHEBI:24775
alt_id: CHEBI:5874
def: "An imidazolylacetaldehyde that has formula C5H6N2O." []
synonym: "1H-imidazol-4-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-Imidazole-4-acetaldehyde" RELATED [ChemIDplus:]
synonym: "Imidazole acetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Imidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=CCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24779

[Term]
id: CHEBI:25973
name: phenylacetaldehydes
is_a: CHEBI:17478

[Term]
id: CHEBI:18815
name: (Z)-4-hydroxyphenylacetaldehyde
is_a: CHEBI:25973

[Term]
id: CHEBI:19654
name: 2-hydroxyphenylacetaldehyde
is_a: CHEBI:25973

[Term]
id: CHEBI:27978
name: 3,4-dihydroxyphenylacetaldehyde
alt_id: CHEBI:1385
alt_id: CHEBI:19888
def: "A phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups." []
synonym: "DOPAL" RELATED [ChEBI:]
synonym: "(3,4-dihydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyphenylacetaldehyde" EXACT [UniProt:]
synonym: "2-(3,4-dihydroxyphenyl)ethanal" RELATED [ChEBI:]
synonym: "3,4-Dihydroxyphenylacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Protocatechuatealdehyde" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
is_a: CHEBI:25973

[Term]
id: CHEBI:28111
name: (4-hydroxy-3-methoxyphenyl)acetaldehyde
alt_id: CHEBI:1574
alt_id: CHEBI:20107
def: "A phenylacetaldehyde that has formula C9H10O3." []
synonym: "homovanillin" RELATED [ChemIDplus:]
synonym: "HMPAL" RELATED [ChemIDplus:]
synonym: "(4-hydroxy-3-methoxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methoxybenzeneacetaldehyde" RELATED [ChemIDplus:]
synonym: "3-Methoxy-4-hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25973

[Term]
id: CHEBI:15621
name: (4-hydroxyphenyl)acetaldehyde
alt_id: CHEBI:1872
alt_id: CHEBI:10899
alt_id: CHEBI:12012
alt_id: CHEBI:20417
def: "A phenylacetaldehyde that has formula C8H8O2." []
synonym: "p-Hydroxyphenylacetaldehyde" RELATED [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "pOH-Ph-CH2CHO" RELATED [ChemIDplus:]
synonym: "4-Hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-(4-Hydroxyphenyl)acetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25973

[Term]
id: CHEBI:16424
name: phenylacetaldehyde
alt_id: CHEBI:8084
alt_id: CHEBI:14778
alt_id: CHEBI:25972
alt_id: CHEBI:43163
def: "An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds." []
synonym: "Phenylacetic aldehyde" RELATED [HMDB:]
synonym: "Hyacinthin" RELATED [ChemIDplus:]
synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus:]
synonym: "Phenacetaldehyde" RELATED [HMDB:]
synonym: "Benzeneacetaldehyde" RELATED [HMDB:]
synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-tolualdehyde" RELATED [HMDB:]
synonym: "Benzacetaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-phenylacetaldehyde" RELATED [HMDB:]
synonym: "2-Phenylethanal" RELATED [ChemIDplus:]
synonym: "2-phenylacetaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-toluic aldehyde" RELATED [HMDB:]
synonym: "alpha-Tolualdehyde" RELATED [KEGG COMPOUND:]
synonym: "Phenylacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "alpha-tolualdehyde" RELATED [ChEBI:]
synonym: "PHENYLACETALDEHYDE" EXACT [PDBeChem:]
synonym: "C8H8O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25973

[Term]
id: CHEBI:18057
name: vellosimine
alt_id: CHEBI:15305
alt_id: CHEBI:58362
alt_id: CHEBI:57765
alt_id: CHEBI:9942
def: "An aldehyde that has formula C19H20N2O." []
synonym: "sarpagan-17-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "vellosimine" EXACT [UniProt:]
synonym: "Vellosimine" EXACT [KEGG COMPOUND:]
synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36312
is_a: CHEBI:17478

[Term]
id: CHEBI:16425
name: 16-epivellosimine
alt_id: CHEBI:11329
alt_id: CHEBI:765
def: "An aldehyde that has formula C19H20N2O." []
synonym: "16-episarpagan-17-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Epivellosimine" EXACT [KEGG COMPOUND:]
synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36312
is_a: CHEBI:17478

[Term]
id: CHEBI:5583
name: gyromitrin
def: "A hydrazone that has formula C4H8N2O." []
synonym: "Gyromitrin" EXACT [KEGG COMPOUND:]
synonym: "formic acid 2-ethylidene-1-methylhydrazide" RELATED [ChEBI:]
synonym: "N'-ethylidene-N-methylformohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetaldehyde methylformylhydrazone" RELATED [KEGG COMPOUND:]
synonym: "acetaldehyde N-methyl-N-formylhydrazone" RELATED [ChemIDplus:]
synonym: "N'-ethylidene-N-methylformic hydrazide" RELATED [ChEBI:]
synonym: "C4H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=NN(C)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMAGWKUTFZRWSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38532
is_a: CHEBI:17478

[Term]
id: CHEBI:41104
name: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
is_a: CHEBI:48383
is_a: CHEBI:17478

[Term]
id: CHEBI:48317
name: 6-methoxy-2,6-dimethyloctanal
def: "A monoterpenoid that has formula C11H22O2." []
synonym: "6-methoxy-2,6-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(CCCC(C)C=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMLIBBMPASIZBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:25409

[Term]
id: CHEBI:40989
name: (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
is_a: CHEBI:48383
is_a: CHEBI:17478

[Term]
id: CHEBI:48530
name: fumagalone
def: "A sesquiterpenoid that has formula C16H24O5." []
synonym: "(1R,2S,3S)-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKNNCBXEELDDCU-SUJAAXHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:17478

[Term]
id: CHEBI:48414
name: (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate
def: "An enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid." []
synonym: "(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1(R)-2(S)-3(S)-4(S)-3-(4-methoxy-phenyl)-acrylic acid 3-(1,5-dimethyl- hex-1-enyl)-4- formyl-2-methoxy-cyclohexyl ester" RELATED [Patent:]
synonym: "C26H36O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H]1CC[C@@H](OC(=O)\\C=C\\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZXWJOQUYPNRPF-JUVJZELASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51702
is_a: CHEBI:17478

[Term]
id: CHEBI:48411
name: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde
def: "A ketoaldehyde that has formula C16H26O3." []
synonym: "(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1(S)-2(S)-3(S)-2-(1,5-Dimethyl-hex-1-enyl)-3-methoxy-4-oxocyclohexanecarbaldehyde" RELATED [Patent:]
synonym: "C16H26O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVCJIYXUPZKLBY-ULVLTVHJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992
is_a: CHEBI:24960

[Term]
id: CHEBI:48413
name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively." []
synonym: "2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone" RELATED [Patent:]
synonym: "(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28O3" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPVUPRFPDITERC-XKOQRQEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36132

[Term]
id: CHEBI:48412
name: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone
def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively." []
synonym: "(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoroacetyl)-cyclohexanone" RELATED [Patent:]
synonym: "C17H25F3O3" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUKXQNBCKOXHTO-HRYNPVEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:36132

[Term]
id: CHEBI:48410
name: (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
def: "A sesquiterpenoid that has formula C16H28O3." []
synonym: "(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-4-hydroxymethyl-2-methoxycyclohexanone" RELATED [Patent:]
synonym: "C16H28O3" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULMJZNJSRRRTLJ-ULVLTVHJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:48415
name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
def: "An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively." []
synonym: "2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone" RELATED [Patent:]
synonym: "(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H26F6O3" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEAITYAVTPYWHR-HRYNPVEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:36132

[Term]
id: CHEBI:48689
name: 3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde
def: "An aldehyde that has formula C15H22O." []
synonym: "3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:]
synonym: "3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHFUWRDULSRXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48688
name: 4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde
def: "An aldehyde that has formula C15H22O." []
synonym: "4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:]
synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPLBAXHYNYHWIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:49104
name: heteroarenecarbaldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:38400
name: benzimidazolecarbaldehyde
synonym: "benzimidazolecarbaldehydes" RELATED [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:49104

[Term]
id: CHEBI:36636
name: 1H-benzimidazole-2-carbaldehyde
def: "A benzimidazolecarbaldehyde that has formula C8H6N2O." []
synonym: "1H-benzimidazole-2-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "1H-benzimidazole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQOSJWYZDQIMGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38400

[Term]
id: CHEBI:28238
name: indole-3-carbaldehyde
alt_id: CHEBI:24807
alt_id: CHEBI:5909
is_a: CHEBI:49104
is_a: CHEBI:24828

[Term]
id: CHEBI:38187
name: pyridinecarbaldehyde
synonym: "pyridinecarbaldehydes" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:49104

[Term]
id: CHEBI:28345
name: pyridine-3-carbaldehyde
alt_id: CHEBI:26419
alt_id: CHEBI:8664
is_a: CHEBI:38187

[Term]
id: CHEBI:17310
name: pyridoxal
alt_id: CHEBI:8667
alt_id: CHEBI:26423
alt_id: CHEBI:14976
alt_id: CHEBI:45112
def: "A vitamin B6 that has formula C8H9NO3." []
synonym: "pyridoxaldehyde" RELATED [ChemIDplus:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyridoxal" EXACT [KEGG COMPOUND:]
synonym: "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" RELATED [PDBeChem:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1c(CO)cnc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27306
is_a: CHEBI:38187
is_a: CHEBI:25340
is_a: CHEBI:38182
is_a: CHEBI:38196

[Term]
id: CHEBI:18405
name: pyridoxal 5'-phosphate
alt_id: CHEBI:358848
alt_id: CHEBI:8668
alt_id: CHEBI:45145
alt_id: CHEBI:14977
alt_id: CHEBI:26424
alt_id: CHEBI:234571
def: "The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal." []
synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "codecarboxylase" RELATED [ChEBI:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate" RELATED [ChEBI:]
synonym: "pyridoxal  5-monophosphoric acid ester" RELATED [ChEBI:]
synonym: "3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde" RELATED [ChEBI:]
synonym: "pyridoxal 5'-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "Pyridoxal phosphate" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxal 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxal 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "PYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:]
synonym: "Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester" RELATED [ChEMBL:]
synonym: "C8H10NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36970
relationship: is_conjugate_acid_of CHEBI:597326

[Term]
id: CHEBI:21896
name: N(6)-(pyridoxal phosphate)-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:34941
name: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid
is_a: CHEBI:37533
is_a: CHEBI:33555

[Term]
id: CHEBI:47689
name: (2R,3R,4S,5R,6R)-3,4-dihydroxy-5-\{[(1E)-\{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl\}methylidene]amino\}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
is_a: CHEBI:25381
is_a: CHEBI:37037

[Term]
id: CHEBI:44743
name: N-(5'-phosphopyridoxyl)-D-alanine
def: "An alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate." []
synonym: "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H17N2O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
relationship: is_conjugate_acid_of CHEBI:59762

[Term]
id: CHEBI:44759
name: N(2)-(5'-phosphopyridoxyl)-L-lysine
def: "The N(2)-regioisomer of (5'-phosphopyridoxyl)-L-lysine." []
synonym: "N(2)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23N3O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(CO)c(CN[C@@H](CCCCN)C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,12,17-19H,2-5,7-8,15H2,1H3,(H,20,21)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIYXYQXPIVFZOV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:44770
name: N-(5'-phosphopyridoxyl)-L-alanine
alt_id: CHEBI:44971
alt_id: CHEBI:44749
alt_id: CHEBI:44767
def: "An alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate." []
synonym: "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H17N2O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WACJCHFWJNNBPR-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
relationship: is_conjugate_acid_of CHEBI:59763

[Term]
id: CHEBI:59767
name: N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine
def: "An L-lysine derivative arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate." []
synonym: "N(epsilon)-acetyl-N(alpha)-(5'-phosphopyridoxyl)-L-lysine" RELATED [ChEBI:]
synonym: "N(6)-acetyl-N(2)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N3O8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQGOSPTVQVGUON-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
relationship: is_conjugate_acid_of CHEBI:59766

[Term]
id: CHEBI:17889
name: isopyridoxal
alt_id: CHEBI:24919
alt_id: CHEBI:14477
alt_id: CHEBI:6050
def: "A pyridinecarbaldehyde that has formula C8H9NO3." []
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopyridoxal" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C=O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNKXHPULSPWUAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38196
is_a: CHEBI:38182
is_a: CHEBI:25340
is_a: CHEBI:38187

[Term]
id: CHEBI:27824
name: thiamine(1+) aldehyde
alt_id: CHEBI:9535
alt_id: CHEBI:26947
def: "A heteroarenecarbaldehyde that has formula C12H15N4OS." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiamine aldehyde" RELATED [KEGG COMPOUND:]
synonym: "C12H15N4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLTKXCQXTWMOIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49104
is_a: CHEBI:26948

[Term]
id: CHEBI:51051
name: N-(3-acetamidopropyl)-4-aminobutanal
def: "The N-(3-acetamidopropyl)-derivative of 4-aminobutanal." []
synonym: "10-oxo-5,9-diazaundecanal" RELATED [IUPAC:]
synonym: "N-{3-[(4-oxobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNCCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYYITLJUFOHZTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:29347
relationship: is_conjugate_base_of CHEBI:58858

[Term]
id: CHEBI:7386
name: 4-acetamidobutanal
def: "An aldehyde that has formula C6H11NO2." []
synonym: "N-acetyl-4-aminobutanal" RELATED [ChEBI:]
synonym: "N4-Acetylaminobutanal" RELATED [KEGG COMPOUND:]
synonym: "4-acetamidobutanal" EXACT [UniProt:]
synonym: "4-(acetylamino)butanal" RELATED [ChEBI:]
synonym: "N-(4-oxobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:17478

[Term]
id: CHEBI:30322
name: 3-acetamidopropanal
def: "An aldehyde that has formula C5H9NO2." []
synonym: "N-(3-oxopropyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:17478

[Term]
id: CHEBI:51358
name: aziridine aldehyde
def: "Aziridines containing an aldehyde group." []
synonym: "aziridine aldehydes" RELATED [ChEBI:]
synonym: "aziridinoaldehydes" RELATED [ChEBI:]
is_a: CHEBI:22681
is_a: CHEBI:17478

[Term]
id: CHEBI:51359
name: alpha,beta-aziridine aldehyde
def: "Aziridines containing an aldehyde group where the nitrogen atom of the aziridine and the aldehyde group are separated by a carbon atom." []
synonym: "alpha,beta-aziridine aldehydes" RELATED [ChEBI:]
synonym: "alpha,beta-aziridinoaldehydes" RELATED [ChEBI:]
is_a: CHEBI:51358

[Term]
id: CHEBI:51360
name: 1-isopropylaziridine-2-carbaldehyde
def: "An alpha,beta-aziridine aldehyde that has formula C6H11NO." []
synonym: "1-(propan-2-yl)aziridine-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1-methylethyl)aziridine-2-carbaldehyde" RELATED [IUPAC:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1CN1C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHDNNKQDLVQQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51359

[Term]
id: CHEBI:51688
name: enal
def: "An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." []
synonym: "enals" RELATED [ChEBI:]
synonym: "[H]C(=O)C(\\[*])=C(/[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:51718

[Term]
id: CHEBI:22144
name: abscisic aldehyde
def: "An apo carotenoid sesquiterpenoid that has formula C15H20O3." []
synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758
is_a: CHEBI:51688

[Term]
id: CHEBI:31157
name: (+)-abscisic aldehyde
def: "An abscisic aldehyde that has formula C15H20O3." []
synonym: "Abscisic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "abscisic aldehyde" RELATED [UniProt:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22144

[Term]
id: CHEBI:49187
name: (-)-abscisic aldehyde
def: "An abscisic aldehyde that has formula C15H20O4." []
synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKWDZWVHUIUAM-GJJOHELOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22144

[Term]
id: CHEBI:24012
name: farnesal
def: "A farnesane sesquiterpenoid that has formula C15H24O." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:]
synonym: "farnesal" EXACT [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36757
is_a: CHEBI:51688

[Term]
id: CHEBI:15894
name: (2-trans,6-trans)-farnesal
alt_id: CHEBI:1285
alt_id: CHEBI:11486
alt_id: CHEBI:19787
def: "A farnesal that has formula C15H24O." []
synonym: "trans-farnesal" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-farnesal" RELATED [UniProt:]
synonym: "(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:]
synonym: "trans,trans-2,6-farnesal" RELATED [NIST Chemistry WebBook:]
synonym: "E,E-farnesal" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-farnesal" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal" RELATED [IUPAC:]
synonym: "2-trans,6-trans-Farnesal" RELATED [KEGG COMPOUND:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24012

[Term]
id: CHEBI:35968
name: (2-cis,6-trans)-farnesal
def: "A farnesal that has formula C15H24O." []
synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-PVMFERMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24012

[Term]
id: CHEBI:7610
name: (2E,6Z)-nona-2,6-dienal
def: "An enal that has formula C9H14O." []
synonym: "(E,Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:]
synonym: "cucumber aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6Z)-nona-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nona-2,6-dienal" RELATED [KEGG COMPOUND:]
synonym: "violet leaf aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "trans-2,cis-6-nonadienal" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-Nonadienal, (2E,6Z)-" RELATED [KEGG COMPOUND:]
synonym: "C9H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\CC\\C=C/CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:24551
name: hexadienal
is_a: CHEBI:51688

[Term]
id: CHEBI:17546
name: (2Z)-5-isopropyl-2-methylhexa-2,5-dienal
alt_id: CHEBI:452
alt_id: CHEBI:11080
alt_id: CHEBI:18813
def: "A hexadienal that has formula C10H16O." []
synonym: "(2Z)-2,6-dimethyl-5-methylidenehept-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:]
synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=C)C\\C=C(\\C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDMDLRXLBMMBSU-UITAMQMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24551

[Term]
id: CHEBI:27049
name: trans-2-methyl-5-isopropylhexa-2,5-dienal
is_a: CHEBI:24551

[Term]
id: CHEBI:15035
name: retinal
def: "An enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position." []
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26534
is_a: CHEBI:51688

[Term]
id: CHEBI:17898
name: all-trans-retinal
alt_id: CHEBI:12776
alt_id: CHEBI:8814
alt_id: CHEBI:22348
def: "A retinal that has formula C20H28O." []
synonym: "all-trans-retinaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "retinaldehyde" RELATED [ChemIDplus:]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Retinal" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Vitamin A aldehyde" RELATED [KEGG COMPOUND:]
synonym: "Retinal" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Retinene" RELATED [KEGG COMPOUND:]
synonym: "Vitamin A aldehyde" RELATED [KEGG COMPOUND:]
synonym: "Retinene" RELATED [KEGG COMPOUND:]
synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15035

[Term]
id: CHEBI:12777
name: vitamin A
is_a: CHEBI:24913

[Term]
id: CHEBI:52228
name: (3R)-all-trans-3-hydroxyretinal
def: "A retinoid that has formula C20H28O2." []
synonym: "(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [ChEBI:]
synonym: "(3R)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [LIPID MAPS:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-ZCEAMUHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:52229
name: (3S)-all-trans-3-hydroxyretinal
def: "A retinoid that has formula C20H28O2." []
synonym: "(3S)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(S)-all-trans-3-hydroxyretinal" RELATED [ChEBI:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-IRVDFSNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:16066
name: 11-cis-retinal
alt_id: CHEBI:11311
alt_id: CHEBI:19119
alt_id: CHEBI:727
def: "A retinal that has formula C20H28O." []
synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:]
synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-retinene" RELATED [ChEBI:]
synonym: "11-cis-vitamin A aldehyde" RELATED [ChEBI:]
synonym: "11-cis-retinal" EXACT [ChEBI:]
synonym: "11-cis-Retinal" EXACT [KEGG COMPOUND:]
synonym: "11-cis-Retinene" RELATED [KEGG COMPOUND:]
synonym: "11-cis-Vitamin A aldehyde" RELATED [KEGG COMPOUND:]
synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-IOUUIBBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15035

[Term]
id: CHEBI:52227
name: (3S)-11-cis-3-hydroxyretinal
def: "A retinoid that has formula C20H28O2." []
synonym: "(2E,4Z,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-11-cis-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-GQSKFBJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:45487
name: 13-cis-retinal
def: "A retinal that has formula C20H28O." []
synonym: "(13cis)-retinal" RELATED [ChEBI:]
synonym: "RETINAL" RELATED [PDBeChem:]
synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:]
synonym: "13-cis-retinaldehyde" RELATED [ChemIDplus:]
synonym: "13-cis-retinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-HWCYFHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15035

[Term]
id: CHEBI:17457
name: 14'-apo-beta-carotenal
alt_id: CHEBI:19150
alt_id: CHEBI:11324
alt_id: CHEBI:753
def: "A carotenal that has formula C22H30O." []
synonym: "beta-apo-14'-carotenal" RELATED [ChemIDplus:]
synonym: "14'-apo-beta-caroten-14'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "14'-apo-beta,psi-carotenal" RELATED [ChemIDplus:]
synonym: "14'-apo-beta-carotenal" EXACT [ChEBI:]
synonym: "14'-apo-beta-Carotenal" EXACT [KEGG COMPOUND:]
synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGISIFNAHMKVQR-SSRYJDFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:23041

[Term]
id: CHEBI:48713
name: 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde
def: "An enal that has formula C11H16O." []
synonym: "methylencamphoraldehyde" RELATED [Patent:]
synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=C)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCZADWGNQITWFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:49155
is_a: CHEBI:51688

[Term]
id: CHEBI:15825
name: 3-methylbut-2-enal
alt_id: CHEBI:1594
alt_id: CHEBI:11852
def: "An enal that has formula C5H8O." []
synonym: "beta,beta-Dimethylacrolein" RELATED [NIST Chemistry WebBook:]
synonym: "3,3-Dimethylacrolein" RELATED [ChemIDplus:]
synonym: "Senecialdehyde" RELATED [ChemIDplus:]
synonym: "3-methylbut-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Methylcrotonaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3-Methylcrotonaldehyde" RELATED [ChEBI:]
synonym: "3-Methyl-2-butenal" RELATED [ChemIDplus:]
synonym: "Senecioaldehyde" RELATED [ChemIDplus:]
synonym: "Prenal" RELATED [KEGG COMPOUND:]
synonym: "3-Methylbut-2-enal" EXACT [KEGG COMPOUND:]
synonym: "3,3-Dimethyl-acrylaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:32585
name: 4-hydroxynon-2-enal
def: "A hydroxyaldehyde that has formula C9H16O2." []
synonym: "4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-nonenal" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-2,3-nonenal" RELATED [ChemIDplus:]
synonym: "4-Hydroxynonenal" RELATED [ChemIDplus:]
synonym: "C9H16O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=CC=O)C(O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50413
is_a: CHEBI:51688

[Term]
id: CHEBI:58968
name: (E)-4-hydroxynon-2-enal
def: "The E (trans) stereoisomer of 4-hydroxynon-2-enal." []
synonym: "HNE" RELATED [ChEBI:]
synonym: "(2E)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-Hydroxy-2-nonenal" RELATED [ChemIDplus:]
synonym: "(E)-4-hydroxy-2-nonenal" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-2,3-trans-nonenal" RELATED [ChemIDplus:]
synonym: "C9H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-FNORWQNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32585

[Term]
id: CHEBI:43219
name: (2E,4R)-4-hydroxynon-2-enal
def: "The R stereoisomer of (E)-4-hydroxynon-2-enal." []
synonym: "(2E,4R)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-HNE" RELATED [ChEBI:]
synonym: "(2E,4R)-4-HYDROXYNON-2-ENAL" EXACT [PDBeChem:]
synonym: "C9H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\[C@H](O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-VPIOIWJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58968

[Term]
id: CHEBI:58967
name: (2E,4S)-4-hydroxynon-2-enal
def: "The S stereoisomer of (E)-4-hydroxynon-2-enal." []
synonym: "S-HNE" RELATED [ChEBI:]
synonym: "(2E,4S)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\[C@@H](O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-IWGCBNPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:58968

[Term]
id: CHEBI:17585
name: trans-hexadec-2-enal
alt_id: CHEBI:19791
alt_id: CHEBI:1288
alt_id: CHEBI:11490
def: "A hexadecenal that has formula C16H30O." []
synonym: "(2E)-hexadec-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans-hexadecenal" RELATED [ChEBI:]
synonym: "2-trans-Hexadecenal" RELATED [KEGG COMPOUND:]
synonym: "C16H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLJFYXOVGVXZKT-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:24547

[Term]
id: CHEBI:15368
name: acrolein
alt_id: CHEBI:13720
alt_id: CHEBI:22214
alt_id: CHEBI:2434
def: "An enal that has formula C3H4O." []
synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrolein" EXACT [KEGG COMPOUND:]
synonym: "Acrylic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "Propenal" RELATED [KEGG COMPOUND:]
synonym: "Acrylaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C)C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:23245
name: cinnamaldehydes
is_a: CHEBI:51688

[Term]
id: CHEBI:28323
name: Caffeic aldehyde
alt_id: CHEBI:22981
alt_id: CHEBI:3294
is_a: CHEBI:23245

[Term]
id: CHEBI:16731
name: cinnamaldehyde
alt_id: CHEBI:23244
alt_id: CHEBI:181858
alt_id: CHEBI:3709
alt_id: CHEBI:13994
def: "The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes." []
synonym: "(E)-3-Phenylpropenal" RELATED [ChemIDplus:]
synonym: "trans-Cinnamic aldehyde" RELATED [ChemIDplus:]
synonym: "(3E)-3-phenylprop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-Phenyl-2-propenal" RELATED [ChemIDplus:]
synonym: "3-phenylacrylaldehyde" RELATED [ChEBI:]
synonym: "(E)-Cinnamaldehyde" RELATED [ChemIDplus:]
synonym: "(E)-Cinnamic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-3-Phenyl-propenal" RELATED [ChEMBL:]
synonym: "(E)-phenylvinyl aldehyde" RELATED [ChEMBL:]
synonym: "Cinnamaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23245

[Term]
id: CHEBI:27952
name: p-Methoxycinnamaldehyde
alt_id: CHEBI:25827
alt_id: CHEBI:10629
is_a: CHEBI:23245

[Term]
id: CHEBI:55365
name: alpha-hexylcinnamaldehyde
def: "The alpha-hexylated derivative of cinnamaldehyde." []
synonym: "2-(Phenylmethylene)octanal" RELATED [ChemIDplus:]
synonym: "alpha-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:]
synonym: "Hexyl cinnamic aldehyde" RELATED [ChemIDplus:]
synonym: "alpha-hexylcinnamic aldehyde" RELATED [ChEBI:]
synonym: "(2E)-2-benzylideneoctanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(E)-benzylidene]octanal" RELATED [ChEBI:]
synonym: "2-Hexylcinnamaldehyde" RELATED [ChEBI:]
synonym: "alpha-Hexylcinnamyl aldehyde" RELATED [ChemIDplus:]
synonym: "alpha-Hexylcinnamic aldehyde" RELATED [ChemIDplus:]
synonym: "2-Hexyl-3-phenyl-2-propenal" RELATED [ChemIDplus:]
synonym: "alpha-n-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:]
synonym: "2-Benzylideneoctanal" RELATED [ChemIDplus:]
synonym: "alpha-Hexylcinnamaldehyde" EXACT [ChemIDplus:]
synonym: "C15H20O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C(C=O)=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUUHFMWKWLOQMM-NTCAYCPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23245

[Term]
id: CHEBI:23317
name: citrals
is_a: CHEBI:51688
is_a: CHEBI:25409

[Term]
id: CHEBI:23316
name: citral
def: "An enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7." []
synonym: "3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,trans-Citral" RELATED [NIST Chemistry WebBook:]
synonym: "3,7-dimethyl-2,6-octadienal" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23317

[Term]
id: CHEBI:16980
name: geranial
alt_id: CHEBI:24218
alt_id: CHEBI:14296
alt_id: CHEBI:5327
def: "A citral that has formula C10H16O." []
synonym: "(2E)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Geranial" EXACT [KEGG COMPOUND:]
synonym: "trans-Citral" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23317

[Term]
id: CHEBI:29020
name: neral
alt_id: CHEBI:25502
alt_id: CHEBI:10483
def: "A citral that has formula C10H16O." []
synonym: "(2Z)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-citral" RELATED [ChEBI:]
synonym: "cis-Citral" RELATED [KEGG COMPOUND:]
synonym: "Neral" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-YFHOEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23317

[Term]
id: CHEBI:16547
name: coniferyl aldehyde
alt_id: CHEBI:3859
alt_id: CHEBI:23372
alt_id: CHEBI:14018
def: "An enal that has formula C10H10O3." []
synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Ferulaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Coniferaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Coniferyl aldehyde" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [ChEBI:]
synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKZBBWMURDFHNE-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:27949
name: sinapoyl aldehyde
alt_id: CHEBI:9153
alt_id: CHEBI:26684
def: "An enal that has formula C11H12O4." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [ChEBI:]
synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [ChemIDplus:]
synonym: "sinapyl aldehyde" RELATED [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Sinapoyl aldehyde" EXACT [KEGG COMPOUND:]
synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDICDSOGTRCHMG-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:32304
name: 2-cis,4-trans-xanthoxin
def: "An apo carotenoid sesquiterpenoid that has formula C15H22O3." []
synonym: "Xanthoxin" RELATED [KEGG COMPOUND:]
synonym: "2-cis,4-trans-Xanthoxin" EXACT [KEGG COMPOUND:]
synonym: "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTALKMXOHWQNIA-TVBSHJCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758
is_a: CHEBI:51688

[Term]
id: CHEBI:51921
name: heptadienal
is_a: CHEBI:51688

[Term]
id: CHEBI:1283
name: (E,E)-2-methyl-6-oxohepta-2,4-dienal
def: "A heptadienal that has formula C8H10O2." []
synonym: "2-Methyl-6-oxohepta-2,4-dienal" RELATED [KEGG COMPOUND:]
synonym: "(2E,4E)-2-methyl-6-oxohepta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDZCRHSDRBSPBW-HJIKTHEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51921

[Term]
id: CHEBI:51922
name: (E,E)-7-hydroxy-6-methylhepta-3,5-dienal
def: "A heptadienal that has formula C8H12O2." []
synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxy-6-methylhepta-3,5-dienal" RELATED [IUBMB:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/C=C/CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBHCEGTLUXZRX-YNRRLODASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51921

[Term]
id: CHEBI:53153
name: 10'-apo-beta-carotenal
def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position." []
synonym: "10'-apo-beta-caroten-10'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "10'-Apo-beta,psi-carotenal" RELATED [ChemIDplus:]
synonym: "C27H36O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJEHRCCPERVGEC-FLHUAPOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:53183

[Term]
id: CHEBI:53154
name: 8'-apo-beta,psi-caroten-8'-al
def: "An apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position." []
synonym: "8'-apo-beta-carotenal" RELATED [UniProt:]
synonym: "all-trans-beta-Apo-8'-carotenal" RELATED [ChemIDplus:]
synonym: "beta-Apocarotenal" RELATED [ChemIDplus:]
synonym: "beta-apo-Carotenal" RELATED [ChemIDplus:]
synonym: "C.I. Food Orange 6" RELATED [ChemIDplus:]
synonym: "8'Apo-beta,psi-carotenal" RELATED [ChemIDplus:]
synonym: "Apocarotenal" RELATED [ChemIDplus:]
synonym: "C Orange 16" RELATED [ChemIDplus:]
synonym: "8'-Apo-beta-carotenal" RELATED [ChemIDplus:]
synonym: "8'-Apo-beta-caroten-8'-al" RELATED [ChemIDplus:]
synonym: "Food orange 6" RELATED [ChemIDplus:]
synonym: "8'-apo-beta,psi-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Apo-8'-carotenal (C30)" RELATED [ChemIDplus:]
synonym: "C30H40O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFMMVLFMMAQXHZ-DOKBYWHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:36783

[Term]
id: CHEBI:53157
name: 4'-apo-beta-carotenal
def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." []
synonym: "4'-apo-beta,psi-caroten-4'-al" RELATED [ChEBI:]
synonym: "4'-apo-beta-caroten-4'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-apo-4'-carotenal" RELATED [ChEBI:]
synonym: "C35H46O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTQSFEZUHZHOAT-BRZOAGJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:53185

[Term]
id: CHEBI:53159
name: (3R)-3-hydroxy-8'-apo-beta-carotenal
def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position." []
synonym: "(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H40O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVPAEFHIEZLSLZ-QCPGYTKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:36783

[Term]
id: CHEBI:53160
name: 12'-apo-beta-carotenal
def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." []
synonym: "12'-apo-beta-caroten-12'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQTOMHXDSCUCFR-PHPDKTIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:53184

[Term]
id: CHEBI:53161
name: (3R)-3-hydroxy-12'-apo-beta-carotenal
def: "An apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position." []
synonym: "(3R)-8'-apo-beta-caroten-12'-al-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAUIQDPAEDELMC-HEZGKBSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:53184

[Term]
id: CHEBI:53219
name: 6'-apo-beta-carotenal
def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position." []
synonym: "6'-apo-beta-caroten-6'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H42O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFSDNSUFYNCHHL-DVOXXZCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53183
is_a: CHEBI:51688

[Term]
id: CHEBI:58972
name: (E)-4-oxonon-2-enal
def: "(E)-Non-2-enal substituted with an oxo group at C-4." []
synonym: "(2E)-4-oxonon-2-enal" RELATED [ChEBI:]
synonym: "4-Oxo-2-nonenal" RELATED [ChemIDplus:]
synonym: "ONE" RELATED [ChEBI:]
synonym: "C9H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEPPVOUBHWNCAW-FNORWQNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:51689

[Term]
id: CHEBI:41607
name: crotonaldehyde
def: "An enal consisting of propene having a formyl group at the 1-position." []
synonym: "(2E)-BUT-2-ENAL" RELATED [PDBeChem:]
synonym: "1-formylpropene" RELATED [ChemIDplus:]
synonym: "trans-crotonaldehyde" RELATED [ChEBI:]
synonym: "crotonal" RELATED [ChemIDplus:]
synonym: "crotonic aldehyde" RELATED [ChemIDplus:]
synonym: "beta-methylacrolein" RELATED [ChemIDplus:]
synonym: "trans-but-2-enal" RELATED [ChEBI:]
synonym: "(2E)-but-2-enal" RELATED [PDBeChem:]
synonym: "methylpropenal" RELATED [ChemIDplus:]
synonym: "trans-2-butenaldehyde" RELATED [ChemIDplus:]
synonym: "crotylaldehyde" RELATED [ChemIDplus:]
synonym: "aldehyde crotonique" RELATED [ChemIDplus:]
synonym: "(2E)-but-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-butenal" RELATED [ChemIDplus:]
synonym: "(E)-crotonaldehyde" RELATED [ChEBI:]
synonym: "propylene aldehyde" RELATED [ChemIDplus:]
synonym: "C4H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688

[Term]
id: CHEBI:61722
name: 2-pentenal
def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" []
synonym: "Propylidenacetaldehyd" RELATED [ChEBI:]
synonym: "beta-Aethyl-acrolein" RELATED [ChEBI:]
synonym: "3-ethylprop-2-enal" RELATED [ChEBI:]
synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus:]
synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus:]
synonym: "3-ethylacrolein" RELATED [ChemIDplus:]
synonym: "C5H8O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTCCTIQRPGSLPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:61870

[Term]
id: CHEBI:19591
name: 2-hexenal
def: "A hexenal having the double bond at the 2-position." []
synonym: "hexen-2-al" RELATED [ChEBI:]
synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI:]
synonym: "3-propyl-acrolein" RELATED [ChEBI:]
synonym: "leaf aldehyde" RELATED [ChemIDplus:]
synonym: "hexen-2-en-1-al" RELATED [NIST Chemistry WebBook:]
synonym: "hexylenic aldehyde" RELATED [ChemIDplus:]
synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hexenaldehyde" RELATED [ChEBI:]
synonym: "beta-propylacrolein" RELATED [ChemIDplus:]
synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus:]
synonym: "C6H10O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBDOYVRWFFCFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24578
is_a: CHEBI:51688

[Term]
id: CHEBI:28913
name: Leaf aldehyde
alt_id: CHEBI:6399
alt_id: CHEBI:18539
is_a: CHEBI:19591

[Term]
id: CHEBI:18554
name: (2Z)-hexenal
is_a: CHEBI:19591

[Term]
id: CHEBI:61724
name: 2-heptenal
def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." []
synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "butylacrolein" RELATED [ChemIDplus:]
synonym: "3-butylacrolein" RELATED [ChemIDplus:]
synonym: "C7H12O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDFKTBCGKNOHPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61870
is_a: CHEBI:51688

[Term]
id: CHEBI:61725
name: 2-octenal
def: "An enal consisting of oct-2-ene having an oxo group at the 1-position." []
synonym: "oct-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octen-1-al" RELATED [ChEBI:]
synonym: "octen-2-al" RELATED [ChEBI:]
synonym: "oct-2-en-1-al" RELATED [ChEBI:]
synonym: "C8H14O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVBXEMGDVWVTGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:61870

[Term]
id: CHEBI:61748
name: (E)-2-octenal
def: "The (E)-isomer of 2-octenal." []
synonym: "trans-2-Octenal" RELATED [ChemIDplus:]
synonym: "trans-octen-2-al" RELATED [ChEBI:]
synonym: "trans-2-Octen-1-al" RELATED [ChemIDplus:]
synonym: "octene-1-oxide" RELATED [ChEBI:]
synonym: "(2E)-oct-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-oct-2-enal" RELATED [ChEBI:]
synonym: "2-trans-octenal" RELATED [ChEBI:]
synonym: "C8H14O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVBXEMGDVWVTGY-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61725

[Term]
id: CHEBI:61726
name: 2-nonenal
def: "An enal consisting of non-2-ene having an oxo group at the 1-position." []
synonym: "2-nonen-1-al" RELATED [ChemIDplus:]
synonym: "3-hexyl-acrolein" RELATED [ChEBI:]
synonym: "3-hexyl-2-propenal" RELATED [ChemIDplus:]
synonym: "alpha-Nonenyl aldehyde" RELATED [ChemIDplus:]
synonym: "heptylideneacetaldehyde" RELATED [ChemIDplus:]
synonym: "3-hexylacrolein" RELATED [ChemIDplus:]
synonym: "beta-hexylacrolein" RELATED [ChemIDplus:]
synonym: "non-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSAIUMLZVGUGKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:61870

[Term]
id: CHEBI:61727
name: 2-decenal
def: "An enal consisting of dec-2-ene having an oxo group at the 1-position." []
synonym: "2-decenaldehyde" RELATED [ChEBI:]
synonym: "dec-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-decen-1-al" RELATED [ChEBI:]
synonym: "3-heptyl-acrolein" RELATED [ChEBI:]
synonym: "3-heptylacrolein" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMFCJPPRCYDLLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51688
is_a: CHEBI:61870

[Term]
id: CHEBI:7777
name: ophiobolin A
def: "A sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18." []
synonym: "(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "ophiobolin" RELATED [ChemIDplus:]
synonym: "(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al" RELATED [ChemIDplus:]
synonym: "cochliobolin A" RELATED [ChemIDplus:]
synonym: "cochliobolin" RELATED [ChemIDplus:]
synonym: "Ophiobolin A" EXACT [KEGG COMPOUND:]
synonym: "C25H36O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWYYLZRWWNBROW-BDZRSQQBSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36552
is_a: CHEBI:37948
is_a: CHEBI:51688
is_a: CHEBI:3992
is_a: CHEBI:26878
is_a: CHEBI:26660

[Term]
id: CHEBI:63244
name: pentalen-13-al
def: "An enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde." []
synonym: "(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWMGZDVPJPOYGL-IKVITTDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52340
is_a: CHEBI:51688

[Term]
id: CHEBI:51718
name: alpha,beta-unsaturated aldehyde
def: "An aldehyde of general formula R(1)R(2)C=CR(3)-CH=O or RC#C-CH=O in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." []
synonym: "alpha,beta-unsaturated aldehydes" RELATED [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:51720
name: ynal
def: "An alpha,beta-unsaturated aldehyde of general formula RC#C-CH=O in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." []
synonym: "ynals" RELATED [ChEBI:]
synonym: "[H]C(=O)C#C[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51718

[Term]
id: CHEBI:16711
name: 4-hydroxybut-2-ynal
alt_id: CHEBI:20373
alt_id: CHEBI:1835
alt_id: CHEBI:11992
def: "A ynal that has formula C4H4O2." []
synonym: "4-hydroxybut-2-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-butynal" RELATED [KEGG COMPOUND:]
synonym: "C4H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C#CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAPQYLWHUDXNHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51720

[Term]
id: CHEBI:27976
name: prop-2-ynal
alt_id: CHEBI:19772
alt_id: CHEBI:1271
synonym: "Propioaldehyde" RELATED [ChemIDplus:]
synonym: "prop-2-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formylacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "Propiolaldehyde" RELATED [ChemIDplus:]
synonym: "Propargylaldehyde" RELATED [ChemIDplus:]
synonym: "2-Propyn-1-al" RELATED [KEGG COMPOUND:]
synonym: "O=CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O/c1-2-3-4/h1,3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJNJLGFTSIAHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51720

[Term]
id: CHEBI:51779
name: enynal
def: "An alpha,beta-unsaturated aldehyde of general formula either R(1)C#C-R(2)C=CR(3)-CH=O or R(1)R(2)C=CR(3)-C#C-CH=O, in which the aldehydic C=O function is conjugated to either the C=C double bond or C#C triple bond at the alpha,beta position." []
synonym: "enynals" RELATED [ChEBI:]
is_a: CHEBI:51718

[Term]
id: CHEBI:51780
name: hex-2-en-4-ynal
def: "An enynal that has formula C6H6O." []
synonym: "hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=CC#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51779

[Term]
id: CHEBI:51781
name: (E)-hex-2-en-4-ynal
def: "A hex-2-en-4-ynal that has formula C6H6O." []
synonym: "(2E)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51780

[Term]
id: CHEBI:51782
name: (Z)-hex-2-en-4-ynal
def: "A hex-2-en-4-ynal that has formula C6H6O." []
synonym: "(2Z)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C/C#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-PLNGDYQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51780

[Term]
id: CHEBI:51824
name: N-(3-aminopropyl)-4-aminobutanal
def: "The N-(3-aminopropyl) derivative of 4-aminobutanal." []
synonym: "4-(3-aminopropylamino)butyraldehyde" RELATED [ChEBI:]
synonym: "4-[(3-aminopropyl)amino]butanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16N2O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:17062
is_a: CHEBI:50981
relationship: is_conjugate_base_of CHEBI:58869

[Term]
id: CHEBI:52615
name: zymosterol intermediate 1b
def: "An aldehyde that has formula C28H44O2." []
synonym: "(20R)-3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLQSSFNCEUGGJF-BZBPNLPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:59768
name: aliphatic aldehyde
def: "An aldehyde derived from an aliphatic compound" []
synonym: "aliphatic aldehydes" RELATED [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:35746
name: fatty aldehyde
is_a: CHEBI:59768

[Term]
id: CHEBI:17935
name: octanal
alt_id: CHEBI:659
alt_id: CHEBI:11268
alt_id: CHEBI:25641
def: "A fatty aldehyde that has formula C8H16O." []
synonym: "caprylic aldehyde" RELATED [ChemIDplus:]
synonym: "Kaprylaldehyd" RELATED [ChEBI:]
synonym: "n-octanal" RELATED [ChemIDplus:]
synonym: "Oktylaldehyd" RELATED [ChEBI:]
synonym: "caprylaldehyde" RELATED [LIPID MAPS:]
synonym: "Octylaldehyd" RELATED [ChEBI:]
synonym: "n-octyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "octanoic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-caprylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "octylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Oktanal" RELATED [ChEBI:]
synonym: "aldehyde C-8" RELATED [ChemIDplus:]
synonym: "Caprylaldehyd" RELATED [ChEBI:]
synonym: "octanaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-octaldehyde" RELATED [ChemIDplus:]
synonym: "octanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octylal" RELATED [ChemIDplus:]
synonym: "C-8 aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1-Octanal" RELATED [KEGG COMPOUND:]
synonym: "1-Octylaldehyde" RELATED [KEGG COMPOUND:]
synonym: "1-Octaldehyde" RELATED [KEGG COMPOUND:]
synonym: "1-Caprylaldehyde" RELATED [KEGG COMPOUND:]
synonym: "octan-1-al" RELATED [ChEBI:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:27836
name: Dodecylaldehyde
alt_id: CHEBI:23873
alt_id: CHEBI:4679
is_a: CHEBI:35746

[Term]
id: CHEBI:17302
name: pentadecanal
alt_id: CHEBI:14746
alt_id: CHEBI:7972
alt_id: CHEBI:25873
def: "A fatty aldehyde that has formula C15H30O." []
synonym: "n-pentadecanal" RELATED [NIST Chemistry WebBook:]
synonym: "1-pentadecanal" RELATED [NIST Chemistry WebBook:]
synonym: "pentadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentadecanal" EXACT [KEGG COMPOUND:]
synonym: "C15H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:49190
name: 2-methylpentadecanal
def: "A 2-methyl-branched fatty aldehyde that has formula C16H32O." []
synonym: "2-methylpentadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H32O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(C)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AULXFJFWCQVVTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49188

[Term]
id: CHEBI:17600
name: hexadecanal
alt_id: CHEBI:5695
alt_id: CHEBI:24539
alt_id: CHEBI:19159
alt_id: CHEBI:14395
alt_id: CHEBI:14729
def: "A fatty aldehyde that has formula C16H32O." []
synonym: "hexadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexadecanal" RELATED [NIST Chemistry WebBook:]
synonym: "1-hexadecanal" RELATED [NIST Chemistry WebBook:]
synonym: "Palmitaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Hexadecanal" EXACT [KEGG COMPOUND:]
synonym: "16-Hexadecanal" RELATED [KEGG COMPOUND:]
synonym: "C16H32O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:50626
name: 2-hydroxyhexadecanal
def: "A hydroxyaldehyde that has formula C16H32O2." []
synonym: "2-hydroxyhexadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKBDVQVDRVGXKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50413

[Term]
id: CHEBI:49188
name: 2-methyl-branched fatty aldehyde
synonym: "alpha-methyl fatty aldehydes" RELATED [ChEBI:]
synonym: "2-methyl-branched fatty aldehydes" RELATED [ChEBI:]
synonym: "alpha-methyl fatty aldehyde" RELATED [ChEBI:]
synonym: "2-methyl-branched fatty aldehyde" EXACT [ChEBI:]
synonym: "C3H5OR" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(C)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:49189
name: pristanal
def: "A 2-methyl-branched fatty aldehyde that has formula C19H38O." []
synonym: "2,6,10,14-tetramethylpentadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZJRIIWUSIGEAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49188

[Term]
id: CHEBI:31457
name: decanal
def: "A fatty aldehyde that has formula C10H20O." []
synonym: "caprinaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "decanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Decanal" RELATED [KEGG COMPOUND:]
synonym: "n-decanal" RELATED [NIST Chemistry WebBook:]
synonym: "decanaldehyde" RELATED [ChemIDplus:]
synonym: "n-decaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-decyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1-decyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Decanal" EXACT [KEGG COMPOUND:]
synonym: "capraldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:61870
name: monounsaturated fatty acid aldehyde
def: "Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain." []
synonym: "monounsaturated fatty acid aldehydes" RELATED [ChEBI:]
is_a: CHEBI:35746

[Term]
id: CHEBI:24578
name: hexenal
is_a: CHEBI:61870

[Term]
id: CHEBI:20030
name: 3-hexenal
is_a: CHEBI:24578

[Term]
id: CHEBI:23292
name: cis-3-hexenal
is_a: CHEBI:20030

[Term]
id: CHEBI:60379
name: alkanal
def: "An aldehyde of formula CR3CHO, where at least one R group is not H." []
synonym: "C2HOR3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([*])([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:34334
name: 3-formylsalicylic acid
alt_id: CHEBI:20023
def: "A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group." []
synonym: "2-hydroxy-3-formylbenzoic acid" RELATED [ChEBI:]
synonym: "3-formyl-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxy-2-hydroxybenzaldehyde" RELATED [ChEBI:]
synonym: "3-Formylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyisophthalaldehydic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(C=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOEUNKPREOJHBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:33853
is_a: CHEBI:25389

[Term]
id: CHEBI:20367
name: 4-formylsalicylic acid
alt_id: CHEBI:34404
def: "A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group." []
synonym: "4-formyl-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxy-3-hydroxybenzaldehyde" RELATED [ChEBI:]
synonym: "4-Formylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Formyl-2-hydroxybenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(C=O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQSSYLDZHAPSJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:17478
is_a: CHEBI:25389

[Term]
id: CHEBI:61728
name: hydroxypolyether aldehyde
def: "An aldehyde in which the carbon alpha to the carbonyl group is part of a hydroxypolyether system." []
synonym: "hydroxypolyether aldehydes" RELATED [ChEBI:]
is_a: CHEBI:46792
is_a: CHEBI:17478

[Term]
id: CHEBI:44758
name: formylmethyl hexaethylene glycol
def: "A hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy." []
synonym: "20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:]
synonym: "C14H28O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTLLATPOKUEFSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61728

[Term]
id: CHEBI:48697
name: alpha-campholenaldehyde
def: "An aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group." []
synonym: "2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde" RELATED [ChemIDplus:]
synonym: "alpha-Campholenaldehyde" EXACT [ChemIDplus:]
synonym: "(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" RELATED [ChEBI:]
synonym: "alpha-campholenic aldehyde" RELATED [ChEBI:]
synonym: "2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:]
synonym: "campholenic aldehyde" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGCGGWYLHSJRFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:49155
is_a: CHEBI:17478
is_a: CHEBI:33661

[Term]
id: CHEBI:49150
name: (R)-alpha-campholenaldehyde
def: "An alpha-campholenaldehyde that has formula C10H16O." []
synonym: "(+)-campholenic aldehyde" RELATED [ChEBI:]
synonym: "[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Campholenal" RELATED [ChemIDplus:]
synonym: "(R)-(+)-campholenic aldehyde" RELATED [ChEBI:]
synonym: "(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C[C@H]1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGCGGWYLHSJRFY-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48697

[Term]
id: CHEBI:17138
name: glyceraldehyde 3-phosphate
alt_id: CHEBI:14333
alt_id: CHEBI:5446
def: "The 3-phospho derivative of glyceraldehyde." []
synonym: "Glyzerinaldehyd-3-phosphat" RELATED [ChEBI:]
synonym: "gliceraldehido-3-fosfato" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(phosphonooxy)propanal" RELATED [ChemIDplus:]
synonym: "Glycerinaldehyd-3-phosphat" RELATED [ChEBI:]
synonym: "glyceraldehyde-3-phosphate" RELATED [ChEBI:]
synonym: "3-phosphoglyceraldehyde" RELATED [ChemIDplus:]
synonym: "glyceraldehyde 3-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35142
relationship: is_conjugate_acid_of CHEBI:58027
is_a: CHEBI:17478

[Term]
id: CHEBI:29052
name: D-glyceraldehyde 3-phosphate
alt_id: CHEBI:181
alt_id: CHEBI:21026
alt_id: CHEBI:12983
alt_id: CHEBI:12984
def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." []
synonym: "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal" RELATED [KEGG COMPOUND:]
synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17138
relationship: is_conjugate_acid_of CHEBI:59776

[Term]
id: CHEBI:48932
name: L-glyceraldehyde 3-phosphate
def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." []
synonym: "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17138

[Term]
id: CHEBI:63164
name: prosolanapyrone III
def: "A prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde." []
synonym: "4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(OC)cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KINNIEOBQSTCFI-JHHIBIJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38237
is_a: CHEBI:17478

[Term]
id: CHEBI:17782
name: 5-dehydro-4-deoxy-D-glucuronic acid
alt_id: CHEBI:20357
alt_id: CHEBI:1821
def: "A hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone." []
synonym: "4-deoxy-L-threo-5-hexulosuronic acid" RELATED [ChEBI:]
synonym: "4-deoxy-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-UCORVYFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24592
relationship: is_conjugate_acid_of CHEBI:17117
is_a: CHEBI:17478

[Term]
id: CHEBI:63275
name: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid
def: "A carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid." []
synonym: "4-deoxy-2-O-sulfo-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O9S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/t3-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFKZEQZRFIPKIF-UCORVYFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35724
is_a: CHEBI:17478
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:63278

[Term]
id: CHEBI:15624
name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid
alt_id: CHEBI:10902
alt_id: CHEBI:231
alt_id: CHEBI:18581
def: "A dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration." []
synonym: "4-deoxy-L-erythro-hex-5-ulosuronic acid" RELATED [ChEBI:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT [UniProt:]
synonym: "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [ChEBI:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:57442
is_a: CHEBI:17478

[Term]
id: CHEBI:28452
name: 3-chloroacrylaldehyde
alt_id: CHEBI:19983
alt_id: CHEBI:1473
is_a: CHEBI:36683
is_a: CHEBI:17478

[Term]
id: CHEBI:27852
name: 3,4-dihydroxymandelaldehyde
alt_id: CHEBI:19883
alt_id: CHEBI:1382
def: "An aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions" []
synonym: "alpha,3,4-trihydroxybenzeneacetaldehyde" RELATED [MetaCyc:]
synonym: "3,4-dihydroxyphenylglycolic aldehyde" RELATED [ChEBI:]
synonym: "alpha,3,4-trihydroxyphenylacetaldehyde" RELATED [ChEBI:]
synonym: "3,4-dihydroxymandelaldehyde" EXACT [UniProt:]
synonym: "3,4-Dihydroxyphenylglycolaldehyde" RELATED [ChemIDplus:]
synonym: "DOPEGAL" RELATED [MetaCyc:]
synonym: "DHMAL" RELATED [MetaCyc:]
synonym: "3,4-dihydroxymandelic aldehyde" RELATED [MetaCyc:]
synonym: "DHPGALD" RELATED [MetaCyc:]
synonym: "C8H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
is_a: CHEBI:17478

[Term]
id: CHEBI:28353
name: 4-Hydroxycinnamyl aldehyde
alt_id: CHEBI:20407
alt_id: CHEBI:1863
is_a: CHEBI:17478

[Term]
id: CHEBI:17998
name: 4-methylpentanal
alt_id: CHEBI:12028
alt_id: CHEBI:44083
alt_id: CHEBI:1901
alt_id: CHEBI:20449
def: "An aldehyde that has formula C6H12O." []
synonym: "4-methylpentanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methyl valeraldehyde" RELATED [ChemIDplus:]
synonym: "Isocaproaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Isohexanal" RELATED [KEGG COMPOUND:]
synonym: "4-Methylpentanal" EXACT [KEGG COMPOUND:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:15343
name: acetaldehyde
alt_id: CHEBI:40533
alt_id: CHEBI:22158
alt_id: CHEBI:13703
alt_id: CHEBI:2383
def: "The aldehyde formed from acetic acid by reduction of the carboxy group." []
synonym: "Acetaldehyd" RELATED [NIST Chemistry WebBook:]
synonym: "Azetaldehyd" RELATED [ChEBI:]
synonym: "ethyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "ACETALDEHYDE" EXACT [PDBeChem:]
synonym: "acetaldehydes" RELATED [ChEBI:]
synonym: "Ethanal" RELATED [KEGG COMPOUND:]
synonym: "Acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O/c1-2-3/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:38535
name: acetaldehyde hydrazone
def: "A hydrazone that has formula C2H6N2." []
synonym: "CH3-CH=N-NH2" RELATED [IUPAC:]
synonym: "ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetaldehyde hydrazone" EXACT [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=NN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38532

[Term]
id: CHEBI:38536
name: acetaldehyde (E)-hydrazone
def: "An acetaldehyde hydrazone that has formula C2H6N2." []
synonym: "(1E)-acetaldehyde hydrazone" RELATED [IUPAC:]
synonym: "(1E)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N/N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38535

[Term]
id: CHEBI:38538
name: acetaldehyde (Z)-hydrazone
def: "An acetaldehyde hydrazone that has formula C2H6N2." []
synonym: "(1Z)-acetaldehyde hydrazone" RELATED [IUPAC:]
synonym: "(1Z)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N\\N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-RQOWECAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38535

[Term]
id: CHEBI:48814
name: trichloroacetaldehyde
alt_id: CHEBI:48812
alt_id: CHEBI:34621
def: "An organochlorine compound that has formula C2HCl3O." []
synonym: "TRI-CHLORO-ACETALDEHYDE" RELATED [PDBeChem:]
synonym: "Chloral" RELATED [KEGG COMPOUND:]
synonym: "2,2,2-trichloroethanal" RELATED [NIST Chemistry WebBook:]
synonym: "trichloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trichloroacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:14272
name: fluoroacetaldehyde
def: "An organofluorine compound that has formula C2H3FO." []
synonym: "fluoroacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3FO" RELATED FORMULA [ChemIDplus:]
synonym: "FCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYDWYJJLVYDJLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:60542
name: benzylpenilloaldehyde
def: "Degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde." []
synonym: "penilloaldehyde" RELATED [ChEBI:]
synonym: "N-(2-oxoethyl)-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzylpenicilloaldehyde" RELATED [ChEBI:]
synonym: "phenylacetylaminoacetaldehyde" RELATED [ChEBI:]
synonym: "G-penilloaldehyde" RELATED [ChEBI:]
synonym: "phenyl-acetic acid-(2-oxo-ethylamide)" RELATED [ChEBI:]
synonym: "G-penicilloaldehyde" RELATED [ChEBI:]
synonym: "penicilloaldehyde" RELATED [ChEBI:]
synonym: "Phenyl-essigsaeure-(2-oxo-aethylamid)" RELATED [ChEBI:]
synonym: "C10H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBDOVHVJWVWSPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22492

[Term]
id: CHEBI:27871
name: chloroacetaldehyde
alt_id: CHEBI:23122
alt_id: CHEBI:3621
def: "Acetaldehyde substituted at C-2 by chlorine." []
synonym: "Chloroaldehyde" RELATED [ChEBI:]
synonym: "2-Chloro-1-ethanal" RELATED [ChemIDplus:]
synonym: "Monochloroacetaldehyde" RELATED [ChemIDplus:]
synonym: "chloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloroethanal" RELATED [KEGG COMPOUND:]
synonym: "Chloroacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H3ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:18124
name: phosphonoacetaldehyde
alt_id: CHEBI:11653
alt_id: CHEBI:45088
alt_id: CHEBI:8155
alt_id: CHEBI:26070
alt_id: CHEBI:14823
def: "A phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position." []
synonym: "(2-oxoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Phosphonoacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C2H5O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEMKIGUKNDOZEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58383
is_a: CHEBI:26069

[Term]
id: CHEBI:22492
name: amino aldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:17628
name: aminoacetaldehyde
alt_id: CHEBI:42833
alt_id: CHEBI:2647
alt_id: CHEBI:22486
alt_id: CHEBI:13766
def: "An amino aldehyde that has formula C2H5NO." []
synonym: "aminoacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58213
is_a: CHEBI:22492

[Term]
id: CHEBI:27390
name: omega-Aminoaldehyde
alt_id: CHEBI:25687
alt_id: CHEBI:10612
is_a: CHEBI:22492

[Term]
id: CHEBI:46597
name: N-benzyloxycarbonyl-L-prolyl-L-prolinal
is_a: CHEBI:26273
is_a: CHEBI:46766
is_a: CHEBI:22492
is_a: CHEBI:46779

[Term]
id: CHEBI:46907
name: piperazine-1-carbaldehyde
synonym: "piperazine-1-carbaldehydes" RELATED [ChEBI:]
is_a: CHEBI:22492
is_a: CHEBI:46917

[Term]
id: CHEBI:45724
name: 4-(4-\{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl\}phenyl)piperazine-1-carbaldehyde
is_a: CHEBI:46907
is_a: CHEBI:46848
is_a: CHEBI:38459

[Term]
id: CHEBI:44477
name: 4-methylpiperazine-1-carbaldehyde
is_a: CHEBI:46907
is_a: CHEBI:46920

[Term]
id: CHEBI:41335
name: N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-N-(morpholin-4-ylcarbonyl)-L-phenylalaninamide
is_a: CHEBI:25985
is_a: CHEBI:47857
is_a: CHEBI:38785
is_a: CHEBI:22492

[Term]
id: CHEBI:33855
name: arenecarbaldehyde
alt_id: CHEBI:2832
alt_id: CHEBI:13819
alt_id: CHEBI:22621
synonym: "arenecarbaldehydes" RELATED [ChEBI:]
synonym: "arenecarbaldehyde" EXACT [ChEBI:]
synonym: "Aromatic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "an aromatic aldehyde" RELATED [UniProt:]
is_a: CHEBI:33659
is_a: CHEBI:17478

[Term]
id: CHEBI:8240
name: piperonal
def: "An arenecarbaldehyde that has formula C8H6O3." []
synonym: "heliotropine" RELATED [NIST Chemistry WebBook:]
synonym: "heliotropin" RELATED [NIST Chemistry WebBook:]
synonym: "protocatechuic aldehyde methylene ether" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-benzodioxole-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "piperonylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-dihydroxybenzaldehyde methylene ketal" RELATED [NIST Chemistry WebBook:]
synonym: "piperonyl aldehyde" RELATED [ChemIDplus:]
synonym: "3,4-methylenedioxybenzaldehyde" RELATED [ChemIDplus:]
synonym: "1,3-benzodioxole-5-carboxaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "piperonaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "5-formyl-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-(methylenedioxy)benzaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Piperonal" EXACT [KEGG COMPOUND:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SATCULPHIDQDRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38298
is_a: CHEBI:33855

[Term]
id: CHEBI:43623
name: 1,3-thiazole-2-carbaldehyde
is_a: CHEBI:38418
is_a: CHEBI:33855

[Term]
id: CHEBI:59978
name: pyrrole-2-carboxaldehyde
def: "A pyrrole carrying a formyl substituent at the 2-position." []
synonym: "Pyrrole-2-aldehyde" RELATED [ChemIDplus:]
synonym: "Pyrrol-2-carboxaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-carboxaldehyde-1H-pyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Pyrrolecarbaldehyde" RELATED [ChemIDplus:]
synonym: "2-Pyrrolcarbaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-Pyrrolecarboxaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-Pyrrolylcarboxaldehyde" RELATED [ChemIDplus:]
synonym: "1H-Pyrrole-2-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "2-Formylpyrrole" RELATED [ChemIDplus:]
synonym: "1-Pyrrole-2-carboxaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1H-pyrrole-2-carboxyaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "pyrrole-2-carbaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1(H)-pyrrole carboxaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-Pyrrolaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Pyrrolaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "C5H5NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSKGQVFRTSEPJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:43623

[Term]
id: CHEBI:22698
name: benzaldehydes
is_a: CHEBI:33855

[Term]
id: CHEBI:28105
name: 4-chlorobenzaldehyde
alt_id: CHEBI:1802
alt_id: CHEBI:20332
is_a: CHEBI:36683
is_a: CHEBI:22698

[Term]
id: CHEBI:17605
name: 2-formylbenzoic acid
alt_id: CHEBI:19497
alt_id: CHEBI:1037
alt_id: CHEBI:11538
def: "A benzaldehyde that has formula C8H6O3." []
synonym: "2-formylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-formylbenzoic acid" RELATED [ChEBI:]
synonym: "2-Carboxybenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Phthalaldehydic acid" RELATED [KEGG COMPOUND:]
synonym: "o-Formylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-formylbenzoic acid" EXACT [UniProt:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58203
is_a: CHEBI:22698

[Term]
id: CHEBI:18033
name: 2-formylphenylformamide
alt_id: CHEBI:1100
alt_id: CHEBI:19581
alt_id: CHEBI:11576
def: "A benzaldehyde that has formula C8H7NO2." []
synonym: "2-formylphenylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Formylaminobenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccccc1C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVIMSPYDDGDCTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:27396
name: 3-Acetyl-6-methoxybenzaldehyde
alt_id: CHEBI:19953
alt_id: CHEBI:1443
is_a: CHEBI:22698

[Term]
id: CHEBI:18346
name: vanillin
alt_id: CHEBI:1842
alt_id: CHEBI:48387
alt_id: CHEBI:20380
alt_id: CHEBI:15302
def: "A benzaldehyde that has formula C8H8O3." []
synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [UM-BBD:]
synonym: "4-hydroxy-m-anisaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-vanillin" RELATED [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Vanillaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Vanillin" EXACT [KEGG COMPOUND:]
synonym: "4-formyl-2-methoxyphenol" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus:]
synonym: "vanillaldehyde" RELATED [ChemIDplus:]
synonym: "methylprotocatechuic aldehyde" RELATED [ChemIDplus:]
synonym: "vaniline" RELATED [ChEBI:]
synonym: "vanillic aldehyde" RELATED [ChemIDplus:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:22698

[Term]
id: CHEBI:48385
name: 5-nitrovanillin
def: "A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group." []
synonym: "4-hydroxy-3-methoxy-5-nitro-benzaldehyde" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-methoxy-5-nitrobenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methoxy-4-hydroxy-5-nitrobenzaldehyde" RELATED [Patent:]
synonym: "C8H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEHYRTJBFMZHCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698
is_a: CHEBI:33853
is_a: CHEBI:35716

[Term]
id: CHEBI:48380
name: 3-O-ethylentacapone
def: "A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted to the corresponding ethyl ether." []
synonym: "N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:]
synonym: "(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N3O5" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc(cc(c1O)[N+]([O-])=O)\\C=C(/C#N)C(=O)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGJZUPPLPIHQSE-KPKJPENVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:18379
is_a: CHEBI:35716
is_a: CHEBI:33853
is_a: CHEBI:35618

[Term]
id: CHEBI:48381
name: 3-O-methylentacapone
def: "A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted to the corresponding methyl ether." []
synonym: "(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:]
synonym: "C15H17N3O5" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAZRYCCTAIVEQP-IZZDOVSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:35618
is_a: CHEBI:29347
is_a: CHEBI:18379
is_a: CHEBI:33853

[Term]
id: CHEBI:48408
name: ethyl vanillin
alt_id: CHEBI:31579
alt_id: CHEBI:48389
def: "A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group." []
synonym: "3-ethoxy-4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-ethoxybenzaldehyde" RELATED [ChEBI:]
synonym: "Ethyl vanillin" EXACT [KEGG DRUG:]
synonym: "vanilal" RELATED [ChemIDplus:]
synonym: "3-ethoxyprotocatechualdehyde" RELATED [ChemIDplus:]
synonym: "ethyl protal" RELATED [ChemIDplus:]
synonym: "2-Ethoxy-4-formylphenol" RELATED [ChemIDplus:]
synonym: "bourbonal" RELATED [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H]C(=O)c1ccc(O)c(OCC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBOQJANXLMLOSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698
is_a: CHEBI:33853
is_a: CHEBI:35618

[Term]
id: CHEBI:17169
name: benzaldehyde
alt_id: CHEBI:13875
alt_id: CHEBI:22697
alt_id: CHEBI:3019
def: "An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes." []
synonym: "Benzenecarbonal" RELATED [ChemIDplus:]
synonym: "Benzylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Benzoic acid aldehyde" RELATED [HMDB:]
synonym: "Benzene carboxaldehyde" RELATED [ChemIDplus:]
synonym: "Ethereal oil of bitter almonds" RELATED [HMDB:]
synonym: "Benzoic aldehyde" RELATED [ChemIDplus:]
synonym: "Benzene carbaldehyde" RELATED [ChemIDplus:]
synonym: "Phenylmethanal" RELATED [ChemIDplus:]
synonym: "Benzanoaldehyde" RELATED [HMDB:]
synonym: "Benzenecarboxaldehyde" RELATED [ChemIDplus:]
synonym: "Artificial almond oil" RELATED [ChemIDplus:]
synonym: "Phenylformaldehyde" RELATED [HMDB:]
synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Synthetic oil of bitter almond" RELATED [ChemIDplus:]
synonym: "Benzenemethylal" RELATED [ChemIDplus:]
synonym: "Benzoic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "Benzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:28756
name: Eutypine
alt_id: CHEBI:4945
alt_id: CHEBI:24010
is_a: CHEBI:22698

[Term]
id: CHEBI:24673
name: hydroxybenzaldehyde
synonym: "hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "formylphenol" RELATED [ChEBI:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:16207
name: 3-hydroxybenzaldehyde
alt_id: CHEBI:1537
alt_id: CHEBI:11827
alt_id: CHEBI:20062
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "3-formylphenol" RELATED [ChemIDplus:]
synonym: "m-formylphenol" RELATED [ChEBI:]
synonym: "meta-hydroxybenzaldehyde" RELATED [ChemIDplus:]
synonym: "3-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAVREABSGIHHMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24673

[Term]
id: CHEBI:17597
name: 4-hydroxybenzaldehyde
alt_id: CHEBI:1857
alt_id: CHEBI:12002
alt_id: CHEBI:20396
alt_id: CHEBI:43009
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "p-formylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-formylphenol" RELATED [ChemIDplus:]
synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "P-HYDROXYBENZALDEHYDE" RELATED [PDBeChem:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24673

[Term]
id: CHEBI:16008
name: salicylaldehyde
alt_id: CHEBI:26593
alt_id: CHEBI:15060
alt_id: CHEBI:49777
alt_id: CHEBI:9005
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicylaldehyd" RELATED [ChEBI:]
synonym: "o-formylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "salicylal" RELATED [NIST Chemistry WebBook:]
synonym: "Salizylaldehyd" RELATED [ChEBI:]
synonym: "Salicylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24673

[Term]
id: CHEBI:20550
name: 5-aminosalicylaldehyde
def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group." []
synonym: "5-amino-2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc(N)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLZAJPXLXRFAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698
is_a: CHEBI:33853
is_a: CHEBI:48975
is_a: CHEBI:50994

[Term]
id: CHEBI:20110
name: 3-methylsalicylaldehyde
alt_id: CHEBI:34343
def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group." []
synonym: "2-hydroxy-3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-hydroxybenzaldehyde" RELATED [ChEBI:]
synonym: "3-methylsalicylic aldehyde" RELATED [ChEBI:]
synonym: "C8H8O2" RELATED FORMULA [UM-BBD:]
synonym: "[H]C(=O)c1cccc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPPQNXSAJZOTJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698
is_a: CHEBI:33853

[Term]
id: CHEBI:20414
name: 4-hydroxymethylsalicylaldehyde
alt_id: CHEBI:34426
def: "A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group." []
synonym: "2-hydroxy-4-(hydroxymethyl)benzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-4-hydroxymethyl-benzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxymethylsalicylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(CO)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWAQGWDSFNLJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698
is_a: CHEBI:33853
is_a: CHEBI:33857

[Term]
id: CHEBI:27020
name: tolualdehyde
def: "A benzaldehyde compound having a methyl group in an unspecified position." []
synonym: "tolualdehydes" RELATED [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:27434
name: o-tolualdehyde
alt_id: CHEBI:19689
alt_id: CHEBI:1197
def: "A tolualdehyde compound with the methyl substituent at the 4-position." []
synonym: "o-Tolylaldehyde" RELATED [ChemIDplus:]
synonym: "2-Tolualdehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Methylbenazldehyde" RELATED [ChemIDplus:]
synonym: "o-Toluylaldehyde" RELATED [ChemIDplus:]
synonym: "2-Methylbenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "o-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Formyltoluene" RELATED [KEGG COMPOUND:]
synonym: "o-Toluic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27020

[Term]
id: CHEBI:28476
name: m-tolualdehyde
alt_id: CHEBI:1592
alt_id: CHEBI:20122
def: "A tolualdehyde compound with the methyl substituent at the 3-position." []
synonym: "m-Methylbenzaldehyde" RELATED [ChemIDplus:]
synonym: "m-Tolyl aldehyde" RELATED [ChemIDplus:]
synonym: "3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Tolylaldehyde" RELATED [ChemIDplus:]
synonym: "m-Toluylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3-Methylbenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "m-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27020

[Term]
id: CHEBI:28617
name: p-tolualdehyde
alt_id: CHEBI:25831
alt_id: CHEBI:10632
def: "A tolualdehyde compound with the methyl substituent at the 4-position." []
synonym: "para-Tolualdehyde" RELATED [ChemIDplus:]
synonym: "para-Methylbenzaldehyde" RELATED [ChemIDplus:]
synonym: "4-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Tolylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "PTAL" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methylbenzaldehyde" RELATED [ChemIDplus:]
synonym: "Paratolualdehyde" RELATED [NIST Chemistry WebBook:]
synonym: "p-Toluylaldehyde" RELATED [ChemIDplus:]
synonym: "para-Toluyl aldehyde" RELATED [ChemIDplus:]
synonym: "4-Tolualdehyde" RELATED [ChemIDplus:]
synonym: "4-Toluylaldehyde" RELATED [KEGG COMPOUND:]
synonym: "p-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Methylbenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "p-Formyltoluene" RELATED [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27020

[Term]
id: CHEBI:50196
name: dihydroxybenzaldehyde
synonym: "dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:50197
name: 2,3-dihydroxybenzaldehyde
alt_id: CHEBI:39754
alt_id: CHEBI:50195
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "2,3-DIHYDROXYBENZALDEHYDE" EXACT [PDBeChem:]
synonym: "5,6-dihydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-pyrocatechualdehyde" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXWOUPGDGMCKGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:50198
name: 2,4-dihydroxybenzaldehyde
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "beta-resorcylic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "beta-resorcaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxybenzaldehyd" RELATED [NIST Chemistry WebBook:]
synonym: "beta-resorcinaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "beta-resorcylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxysalicylaldehyde" RELATED [ChemIDplus:]
synonym: "4-formylresorcinol" RELATED [ChemIDplus:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUNJCFABHJZSKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:28508
name: 2,5-dihydroxybenzaldehyde
alt_id: CHEBI:24217
alt_id: CHEBI:5322
alt_id: CHEBI:50203
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "gentisaldehyde" RELATED [ChemIDplus:]
synonym: "Gentisate aldehyde" RELATED [KEGG COMPOUND:]
synonym: "2,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:50204
name: 3,5-dihydroxybenzaldehyde
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "3,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAQLHRYUDBKTJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:50205
name: 3,4-dihydroxybenzaldehyde
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "4-formyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxybenzenecarbonal" RELATED [NIST Chemistry WebBook:]
synonym: "protocatechualdehyde" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dihydroxy-4-formylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "protocatechuic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "4-formyl-1,2-benzenediol" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:50206
name: 2,6-dihydroxybenzaldehyde
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "2,6-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(O)cccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGXAGETVRDOQFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50196

[Term]
id: CHEBI:60278
name: 3-bromo-4-(dimethylamino)benzaldehyde
def: "Benzaldehyde substituted at the 4-position by an N,N-dimethylamino group and at C-3 by bromine." []
synonym: "3-bromo-4-(N,N-dimethylamino)benzaldehyde" RELATED [ChEBI:]
synonym: "3-bromo-p-dimethylaminobenzaldehyde" RELATED [ChEBI:]
synonym: "3-bromo-4-(dimethylamino)benzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(C=O)cc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10BrNO/c1-11(2)9-4-3-7(6-12)5-8(9)10/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWOYSIGIEVHTRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22698

[Term]
id: CHEBI:25468
name: naphthaldehydes
is_a: CHEBI:33855

[Term]
id: CHEBI:28091
name: 1-Hydroxy-2-naphthaldehyde
alt_id: CHEBI:19048
alt_id: CHEBI:633
is_a: CHEBI:25468

[Term]
id: CHEBI:52366
name: naphthaldehyde
def: "An aldehyde in which the organyl group is a naphthyl group." []
synonym: "naphthaldehydes" RELATED [ChEBI:]
is_a: CHEBI:25468

[Term]
id: CHEBI:52367
name: 1-naphthaldehyde
alt_id: CHEBI:19071
alt_id: CHEBI:34095
def: "A naphthaldehyde that has formula C11H8O." []
synonym: "naphthalene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthal" RELATED [NIST Chemistry WebBook:]
synonym: "alphaalpha-naphthaldehyde" RELATED [ChemIDplus:]
synonym: "1-Naphthalenecarboxaldehyde" RELATED [ChemIDplus:]
synonym: "1-Naphthaldehyde" EXACT [KEGG COMPOUND:]
synonym: "1-Formylnaphthalene" RELATED [KEGG COMPOUND:]
synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQAINHDHICKHLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52366

[Term]
id: CHEBI:52368
name: 2-naphthaldehyde
alt_id: CHEBI:19721
alt_id: CHEBI:34298
def: "A naphthaldehyde that has formula C11H8O." []
synonym: "beta-naphthaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-Formylnaphthalene" RELATED [ChemIDplus:]
synonym: "naphthalene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-formylnaphthalene" RELATED [ChemIDplus:]
synonym: "2-Naphthalenecarboxaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Naphthaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJKVFARRVXDXAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52366

[Term]
id: CHEBI:17098
name: veratraldehyde
alt_id: CHEBI:9950
alt_id: CHEBI:15306
alt_id: CHEBI:27280
def: "An arenecarbaldehyde that has formula C9H10O3." []
synonym: "3,4-dimethoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dimethoxybenzaldehyde" RELATED [UniProt:]
synonym: "3,4-Dimethoxybenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Veratraldehyde" EXACT [KEGG COMPOUND:]
synonym: "Veratric aldehyde" RELATED [KEGG COMPOUND:]
synonym: "3,4-dimethoxybenzaldehyde" RELATED [ChEBI:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C=O)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33855

[Term]
id: CHEBI:27608
name: beta-Aminopropion aldehyde
alt_id: CHEBI:22830
alt_id: CHEBI:10350
is_a: CHEBI:17478

[Term]
id: CHEBI:15710
name: betaine aldehyde
alt_id: CHEBI:22859
alt_id: CHEBI:3074
alt_id: CHEBI:13896
alt_id: CHEBI:41256
def: "An aldehyde that has formula C5H12NO." []
synonym: "N,N,N-trimethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Betaine aldehyde" EXACT [KEGG COMPOUND:]
synonym: "BETAINE ALDEHYDE" EXACT [PDBeChem:]
synonym: "C5H12NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:22939
name: butanals
is_a: CHEBI:17478

[Term]
id: CHEBI:16671
name: 4-guanidinobutanal
alt_id: CHEBI:1832
alt_id: CHEBI:20370
alt_id: CHEBI:11989
def: "A butanal that has formula C5H11N3O." []
synonym: "1-(4-oxobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-oxobutyl)guanidine" RELATED [IUPAC:]
synonym: "4-Guanidinobutanal" EXACT [KEGG COMPOUND:]
synonym: "C5H11N3O" RELATED FORMULA [ChEBI:]
synonym: "C5H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCOFTLCIPLEZKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57854
is_a: CHEBI:22939

[Term]
id: CHEBI:18020
name: 4-trimethylammoniobutanal
alt_id: CHEBI:12046
alt_id: CHEBI:1940
alt_id: CHEBI:20483
def: "A butanal that has formula C7H16NO." []
synonym: "N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Trimethylammoniobutanal" EXACT [KEGG COMPOUND:]
synonym: "C7H16NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22939

[Term]
id: CHEBI:22497
name: aminobutanal
is_a: CHEBI:22939

[Term]
id: CHEBI:20287
name: 4-(3-aminopropyl)aminobutyraldehyde
is_a: CHEBI:22497

[Term]
id: CHEBI:17769
name: 4-aminobutanal
alt_id: CHEBI:1785
alt_id: CHEBI:20316
alt_id: CHEBI:11960
def: "An aminobutanal that has formula C4H9NO." []
synonym: "4-aminobutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminobutyraldehyde" RELATED [KEGG COMPOUND:]
synonym: "4-Aminobutanal" EXACT [KEGG COMPOUND:]
synonym: "Butyraldehyde, 4-amino-" RELATED [KEGG COMPOUND:]
synonym: "4-amino-butyraldehyde" RELATED [ChEBI:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58264
is_a: CHEBI:22497

[Term]
id: CHEBI:15743
name: butanal
alt_id: CHEBI:3233
alt_id: CHEBI:22938
alt_id: CHEBI:13923
def: "An aldehyde that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals." []
synonym: "Aldeide butirrica" RELATED [ChemIDplus:]
synonym: "n-C3H7CHO" RELATED [NIST Chemistry WebBook:]
synonym: "Butal" RELATED [ChemIDplus:]
synonym: "Butyraldehyd" RELATED [ChemIDplus:]
synonym: "Butylaldehyde" RELATED [ChemIDplus:]
synonym: "n-Butyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1-Butanal" RELATED [ChemIDplus:]
synonym: "Aldehyde butyrique" RELATED [ChemIDplus:]
synonym: "Butyric aldehyde" RELATED [ChemIDplus:]
synonym: "Butyrylaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-Butyraldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Butyl aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-Butanal" RELATED [NIST Chemistry WebBook:]
synonym: "Butanaldehyde" RELATED [ChemIDplus:]
synonym: "Butyral" RELATED [ChemIDplus:]
synonym: "1-Butanal" RELATED [HMDB:]
synonym: "butanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butaldehyde" RELATED [ChemIDplus:]
synonym: "butan-1-al" RELATED [HMDB:]
synonym: "Butanal" EXACT [KEGG COMPOUND:]
synonym: "Butyraldehyde" RELATED [KEGG COMPOUND:]
synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22939

[Term]
id: CHEBI:24682
name: hydroxybutanal
is_a: CHEBI:22939

[Term]
id: CHEBI:20400
name: 4-hydroxybutanal
is_a: CHEBI:24682

[Term]
id: CHEBI:25282
name: methylbutanal
is_a: CHEBI:22939

[Term]
id: CHEBI:16182
name: 2-methylbutanal
alt_id: CHEBI:1200
alt_id: CHEBI:11615
alt_id: CHEBI:19692
def: "A methylbutanal that has formula C5H10O." []
synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylbutyraldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Methylbutanal" EXACT [KEGG COMPOUND:]
synonym: "2-methylbutyraldehyde" RELATED [ChEBI:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYGQBDHUGHBGMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25282

[Term]
id: CHEBI:61134
name: 2-methylbutanal oxime
def: "An aldoxime derived from 2-methylbutanal." []
synonym: "2-methylbutyraldoxime" RELATED [ChEBI:]
synonym: "N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=NO)C(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEWWFHKIKWFJNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:61135
name: (E)-2-methylbutanal oxime
def: "A 2-methylbutanal oxime in which the oxime double bond has E geometry." []
synonym: "(E)-2-methylbutyraldehyde oxime" RELATED [ChEBI:]
synonym: "2-methylbutyraldehyde (E)-oxime" RELATED [ChEBI:]
synonym: "(1E)-N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(=N/O)C(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEWWFHKIKWFJNV-GQCTYLIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61134

[Term]
id: CHEBI:61136
name: (Z)-2-methylbutanal oxime
def: "A 2-methylbutanal oxime in which the oxime double bond has Z geometry." []
synonym: "(Z)-2-methylbutyraldehyde oxime" RELATED [ChEBI:]
synonym: "(1Z)-N-hydroxy-2-methylbutan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylbutyraldehyde (Z)-oxime" RELATED [ChEBI:]
synonym: "C5H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(=N\\O)C(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEWWFHKIKWFJNV-XQRVVYSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61134

[Term]
id: CHEBI:16638
name: 3-methylbutanal
alt_id: CHEBI:1595
alt_id: CHEBI:20124
alt_id: CHEBI:11854
def: "A methylbutanal that has formula C5H10O." []
synonym: "Isoamyl aldehyde" RELATED [ChemIDplus:]
synonym: "Isovalerylaldehyde" RELATED [ChemIDplus:]
synonym: "Isopentaldehyde" RELATED [ChemIDplus:]
synonym: "beta-Methylbutanal" RELATED [NIST Chemistry WebBook:]
synonym: "3-methylbutyraldehyde" RELATED [ChEBI:]
synonym: "Isovaleral" RELATED [ChemIDplus:]
synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-C4H9CHO" RELATED [NIST Chemistry WebBook:]
synonym: "3-Methylbutanal" EXACT [KEGG COMPOUND:]
synonym: "Isovaleraldehyde" RELATED [KEGG COMPOUND:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25282

[Term]
id: CHEBI:45985
name: tert-butyl \{1-[2-(1-formylpropyl)-3-methanesulfonylaminopyrrolidine-1-carbonyl]-2-methylpropyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:46766
is_a: CHEBI:35358
is_a: CHEBI:22939

[Term]
id: CHEBI:41263
name: 4-piperidin-4-ylbutanal
is_a: CHEBI:22939
is_a: CHEBI:26151

[Term]
id: CHEBI:22968
name: butynal
is_a: CHEBI:17478

[Term]
id: CHEBI:28180
name: but-3-ynal
alt_id: CHEBI:19968
alt_id: CHEBI:1459
def: "A butynal which has a monosubstituted triple bond." []
synonym: "but-3-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-butynal" RELATED [IUPAC:]
synonym: "3-Butyn-1-al" RELATED [KEGG COMPOUND:]
synonym: "C4H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22968

[Term]
id: CHEBI:27819
name: Clavulanate-9-aldehyde
alt_id: CHEBI:23327
alt_id: CHEBI:3735
is_a: CHEBI:17478

[Term]
id: CHEBI:16842
name: formaldehyde
alt_id: CHEBI:5142
alt_id: CHEBI:337763
alt_id: CHEBI:24077
alt_id: CHEBI:14274
def: "The simplest aldehyde." []
synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "FORMALDEHYDE" EXACT [PDBeChem:]
synonym: "Formaldehyd" RELATED [NIST Chemistry WebBook:]
synonym: "Methanal" RELATED [KEGG COMPOUND:]
synonym: "Oxomethane" RELATED [KEGG COMPOUND:]
synonym: "Methylene oxide" RELATED [KEGG COMPOUND:]
synonym: "Formaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Oxomethylene" RELATED [KEGG COMPOUND:]
synonym: "Formalin" RELATED [KEGG COMPOUND:]
synonym: "FORMALIN" RELATED [ChEMBL:]
synonym: "CH2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O/c1-2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:30152
name: carbonylidene group
synonym: "carbonylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=C=O" RELATED [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29365
name: phosgene
def: "An acyl chloride obtained by substitution of both hydrogens of formaldehyde by chlorine." []
synonym: "Carbonylchlorid" RELATED [ChemIDplus:]
synonym: "Carbonic chloride" RELATED [ChemIDplus:]
synonym: "Carbon dichloride oxide" RELATED [NIST Chemistry WebBook:]
synonym: "COCl2" RELATED [IUPAC:]
synonym: "Carbon oxychloride" RELATED [ChemIDplus:]
synonym: "phosgene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbonic dichloride" RELATED [ChemIDplus:]
synonym: "Carbonyl chloride" RELATED [ChemIDplus:]
synonym: "Carbonic acid dichloride" RELATED [ChemIDplus:]
synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroformyl chloride" RELATED [ChemIDplus:]
synonym: "Dichloroformaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Carbon dichloride oxide" RELATED [ChemIDplus:]
synonym: "Phosgen" RELATED [ChemIDplus:]
synonym: "Fosgeen" RELATED [ChemIDplus:]
synonym: "Carbone (oxychlorure de)" RELATED [ChemIDplus:]
synonym: "Carbonyl dichloride" RELATED [ChemIDplus:]
synonym: "Fosgen" RELATED [ChemIDplus:]
synonym: "CCl2O" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl2O/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:38220
name: methanimine
def: "An aldimine that has formula CH3N." []
synonym: "methyleneimine" RELATED [NIST Chemistry WebBook:]
synonym: "methanimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3N" RELATED FORMULA [ChEBI:]
synonym: "C=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3N/c1-2/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33271
relationship: has_parent_hydride CHEBI:16183

[Term]
id: CHEBI:29816
name: iminomethylidene group
synonym: "=C=NH" RELATED [IUPAC:]
synonym: "carbonimidoylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "iminomethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:15610
name: gibberellin A12 aldehyde
alt_id: CHEBI:10875
alt_id: CHEBI:24249
alt_id: CHEBI:14302
alt_id: CHEBI:5342
def: "An aldehyde that has formula C20H28O3." []
synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin-A-12-aldehyde" RELATED [ChemIDplus:]
synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid" RELATED [ChEBI:]
synonym: "Gibberellin A12 aldehyde" EXACT [KEGG COMPOUND:]
synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTUNYRXJKLWPY-LLCOKINKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57432
is_a: CHEBI:17478

[Term]
id: CHEBI:24387
name: glycolaldehydes
is_a: CHEBI:17478

[Term]
id: CHEBI:15976
name: 3-indoleglycolaldehyde
alt_id: CHEBI:1560
alt_id: CHEBI:11842
alt_id: CHEBI:20087
def: "A glycolaldehyde that has formula C10H9NO2." []
synonym: "hydroxy(1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Indoleglycolaldehyde" EXACT [KEGG COMPOUND:]
synonym: "3-indolylglycolaldehyde" RELATED [ChEBI:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKZDNWMDLGQXML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24387

[Term]
id: CHEBI:27932
name: 3-Methoxy-4-hydroxyphenylglycolaldehyde
alt_id: CHEBI:1577
alt_id: CHEBI:20108
is_a: CHEBI:24387

[Term]
id: CHEBI:17071
name: glycolaldehyde
alt_id: CHEBI:5474
alt_id: CHEBI:24386
alt_id: CHEBI:14347
def: "The glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes." []
synonym: "Monomethylolformaldehyde" RELATED [ChemIDplus:]
synonym: "GLYCOALDEHYDE" RELATED [ChemIDplus:]
synonym: "Glycolic aldehyde" RELATED [ChemIDplus:]
synonym: "glycollaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Methylol formaldehyde" RELATED [ChemIDplus:]
synonym: "hydroxyacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycolaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24387

[Term]
id: CHEBI:24547
name: hexadecenal
is_a: CHEBI:17478

[Term]
id: CHEBI:50413
name: hydroxyaldehyde
alt_id: CHEBI:5798
alt_id: CHEBI:24671
synonym: "hydroxyaldehydes" RELATED [ChEBI:]
synonym: "Hydroxyaldehyde" EXACT [KEGG COMPOUND:]
is_a: CHEBI:17478

[Term]
id: CHEBI:24960
name: ketoaldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:27659
name: 2-oxo aldehyde
alt_id: CHEBI:1248
alt_id: CHEBI:19739
alt_id: CHEBI:13595
def: "Any aldehyde having an oxo substituent at the 2-position." []
synonym: "2-oxo aldehydes" RELATED [ChEBI:]
synonym: "2-Oxoaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-oxoaldehyde" RELATED [UniProt:]
synonym: "C2HO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24960

[Term]
id: CHEBI:17158
name: methylglyoxal
alt_id: CHEBI:25303
alt_id: CHEBI:14599
alt_id: CHEBI:11643
alt_id: CHEBI:6875
def: "A 2-oxoaldehyde derived from propanal." []
synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketopropionaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus:]
synonym: "acetylformyl" RELATED [NIST Chemistry WebBook:]
synonym: "acetylformaldehyde" RELATED [ChemIDplus:]
synonym: "1,2-propanedione" RELATED [NIST Chemistry WebBook:]
synonym: "CH3COCHO" RELATED [NIST Chemistry WebBook:]
synonym: "Pyruvaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Pyruvic aldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Ketopropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Oxopropanal" RELATED [KEGG COMPOUND:]
synonym: "Methylglyoxal" EXACT [KEGG COMPOUND:]
synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27659
is_a: CHEBI:26282

[Term]
id: CHEBI:51283
name: hydroxypyruvaldehyde phosphate
def: "A 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position." []
synonym: "2,3-dioxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxypyruvaldehyde phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZAAQWRNVFEKME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27659
relationship: is_conjugate_acid_of CHEBI:58860

[Term]
id: CHEBI:46660
name: hydroxypyruvaldehyde
def: "A ketoaldotriose that has formula C3H4O3." []
synonym: "2,3-dihydroxyacrolein" RELATED [ChemIDplus:]
synonym: "3-hydroxy-2-oxopropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLPAWRLRMTZCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33923
is_a: CHEBI:27659

[Term]
id: CHEBI:27676
name: L-Histidinal
alt_id: CHEBI:6239
alt_id: CHEBI:21323
is_a: CHEBI:17478

[Term]
id: CHEBI:25038
name: lilac aldehyde
def: "An aldehyde that has formula C10H16O2." []
synonym: "2-(5-ethenyl-5-methyltetrahydrofuran-2-yl)propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propanal" RELATED [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(C)C1CCC(C)(O1)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZQHCLBLRWNMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:27733
name: (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal
alt_id: CHEBI:6460
def: "A lilac aldehyde that has formula C10H16O2." []
synonym: "(2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal" EXACT [IUPAC:]
synonym: "(2R)-2-[(2S,5S)-5-ethenyl-5-methyltetrahydrofuran-2-yl]propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lilac aldehyde" RELATED [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZQHCLBLRWNMJ-LPEHRKFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25038

[Term]
id: CHEBI:25074
name: long-chain aldehydes
is_a: CHEBI:17478

[Term]
id: CHEBI:17034
name: octadecanal
alt_id: CHEBI:7722
alt_id: CHEBI:25628
alt_id: CHEBI:14679
def: "An aldehyde that has formula C18H36O." []
synonym: "stearaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadecanal" EXACT [KEGG COMPOUND:]
synonym: "C18H36O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWWQKRXKHIRPJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:28235
name: p-Anisaldehyde
alt_id: CHEBI:10619
alt_id: CHEBI:25819
is_a: CHEBI:17478

[Term]
id: CHEBI:15421
name: perillyl aldehyde
alt_id: CHEBI:25938
alt_id: CHEBI:14773
alt_id: CHEBI:8023
def: "An aldehyde that has formula C10H14O." []
synonym: "p-mentha-1,8-dien-7-al" RELATED [NIST Chemistry WebBook:]
synonym: "perillic aldehyde" RELATED [ChemIDplus:]
synonym: "perillal" RELATED [NIST Chemistry WebBook:]
synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "perillylaldehyde" RELATED [ChEBI:]
synonym: "4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde" RELATED [ChEBI:]
synonym: "Perillyl aldehyde" EXACT [KEGG COMPOUND:]
synonym: "Perillaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1=CCC(CC1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17478

[Term]
id: CHEBI:26282
name: propanals
is_a: CHEBI:17478

[Term]
id: CHEBI:18090
name: 3-aminopropanal
alt_id: CHEBI:19966
alt_id: CHEBI:11758
alt_id: CHEBI:1455
def: "A propanal having an amino substituent at the 3-position" []
synonym: "3-Aminopropionaldehyde" RELATED [ChemIDplus:]
synonym: "3-aminopropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Aminopropanal" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58374
is_a: CHEBI:26282

[Term]
id: CHEBI:17871
name: 3-hydroxypropanal
alt_id: CHEBI:11835
alt_id: CHEBI:1552
alt_id: CHEBI:20078
def: "A propanal that has formula C3H6O2." []
synonym: "3-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxypropanal" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26282

[Term]
id: CHEBI:19952
name: 3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde
is_a: CHEBI:26282

[Term]
id: CHEBI:18419
name: lactaldehyde
alt_id: CHEBI:11015
alt_id: CHEBI:6349
alt_id: CHEBI:24994
def: "A propanal that has formula C3H6O2." []
synonym: "2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxypropanal" RELATED [KEGG COMPOUND:]
synonym: "Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxypropionaldehyde" RELATED [ChEBI:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26282

[Term]
id: CHEBI:17167
name: (R)-lactaldehyde
alt_id: CHEBI:340
alt_id: CHEBI:18683
alt_id: CHEBI:11000
def: "A lactaldehyde that has formula C3H6O2." []
synonym: "(2R)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "D-Lactaldehyde" RELATED [KEGG COMPOUND:]
synonym: "D-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "D-lactaldehyde" RELATED [ChEBI:]
synonym: "D-2-hydroxypropionaldehyde" RELATED [ChEBI:]
synonym: "(R)-lactaldehyde" EXACT [ChEBI:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18419

[Term]
id: CHEBI:18041
name: (S)-lactaldehyde
alt_id: CHEBI:421
alt_id: CHEBI:11064
alt_id: CHEBI:18782
alt_id: CHEBI:13130
def: "A lactaldehyde that has formula C3H6O2." []
synonym: "(2S)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "(S)-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-Lactaldehyde" RELATED [KEGG COMPOUND:]
synonym: "L-2-hydroxypropionaldehyde" RELATED [ChEBI:]
synonym: "(S)-lactaldehyde" EXACT [ChEBI:]
synonym: "L-lactaldehyde" RELATED [ChEBI:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18419

[Term]
id: CHEBI:17153
name: propanal
alt_id: CHEBI:14898
alt_id: CHEBI:41359
alt_id: CHEBI:8468
alt_id: CHEBI:26281
alt_id: CHEBI:45052
def: "An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals." []
synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propylic aldehyde" RELATED [ChemIDplus:]
synonym: "Methylacetaldehyde" RELATED [ChemIDplus:]
synonym: "Propionic aldehyde" RELATED [ChemIDplus:]
synonym: "Propional" RELATED [ChemIDplus:]
synonym: "n-Propionaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "n-Propanal" RELATED [ChemIDplus:]
synonym: "Propanaldehyde" RELATED [ChemIDplus:]
synonym: "Propaldehyde" RELATED [ChemIDplus:]
synonym: "C2H5CHO" RELATED [NIST Chemistry WebBook:]
synonym: "Propyl aldehyde" RELATED [ChemIDplus:]
synonym: "Propylaldehyde" RELATED [ChemIDplus:]
synonym: "1-Propanal" RELATED [NIST Chemistry WebBook:]
synonym: "Aldehyde propionique" RELATED [ChemIDplus:]
synonym: "Propanal" EXACT [KEGG COMPOUND:]
synonym: "Propionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26282

[Term]
id: CHEBI:49017
name: 3-methylthiopropanal
def: "An alkyl sulfide that has formula C4H8OS." []
synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "4-Thiapentanal" RELATED [ChemIDplus:]
synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus:]
synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus:]
synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "methional" RELATED [ChemIDplus:]
synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus:]
synonym: "C4H8OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSCCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLUWOWRTHNNBBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327

[Term]
id: CHEBI:43229
name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal
is_a: CHEBI:38418
is_a: CHEBI:26282

[Term]
id: CHEBI:48943
name: isobutyraldehyde
def: "A propanal that has formula C4H8O." []
synonym: "2-methylpropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutanal" RELATED [ChemIDplus:]
synonym: "alpha-methylpropionaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "isobutylaldehyde" RELATED [ChemIDplus:]
synonym: "isobutyric aldehyde" RELATED [ChemIDplus:]
synonym: "2-methylpropionaldehyde" RELATED [ChemIDplus:]
synonym: "C4H8O" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26282

[Term]
id: CHEBI:17502
name: 2-methylpropanal oxime
alt_id: CHEBI:1210
alt_id: CHEBI:11625
alt_id: CHEBI:19708
def: "An aldoxime derived from 2-methylpropanal." []
synonym: "2-methyl-1-propanal oxime" RELATED [ChemIDplus:]
synonym: "isobutylaldoxime" RELATED [NIST Chemistry WebBook:]
synonym: "N-hydroxy-2-methylpropanimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(hydroxyimino)-2-methylpropane" RELATED [ChEBI:]
synonym: "isobutanal oxime" RELATED [NIST Chemistry WebBook:]
synonym: "Isobutyraldehyde oxime" RELATED [KEGG COMPOUND:]
synonym: "2-Methylpropanal oxime" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=NO)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYJPAKDNFZLSMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:16616
name: 2-methylpropanal O-methyloxime
alt_id: CHEBI:19707
alt_id: CHEBI:1209
alt_id: CHEBI:11624
def: "An oxime O-ether that has formula C5H11NO." []
synonym: "N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylpropanal O-methyloxime" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=NOC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWDHKWDASNPZLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816

[Term]
id: CHEBI:35961
name: (1E)-2-methylpropanal O-methyloxime
def: "A 2-methylpropanal O-methyloxime that has formula C5H11NO." []
synonym: "(1E)-N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C(C)C)=N/OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWDHKWDASNPZLC-GQCTYLIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16616

[Term]
id: CHEBI:61143
name: (E)-2-methylpropanal oxime
def: "A 2-methylpropanal oxime in which the oxime double bond has E geometry." []
synonym: "(E)-2-methylpropionaldoxime" RELATED [ChEBI:]
synonym: "(E)-isobutyraldehyde oxime" RELATED [ChEBI:]
synonym: "(1E)-N-hydroxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutyraldehyde (E)-oxime" RELATED [ChEBI:]
synonym: "(E)-2-methylpropionaldehyde oxime" RELATED [ChEBI:]
synonym: "(E)-isobutyraldoxime" RELATED [ChEBI:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C(C)C)=N/O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYJPAKDNFZLSMV-HWKANZROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17502

[Term]
id: CHEBI:61144
name: (Z)-2-methylpropanal oxime
def: "A 2-methylpropanal oxime in which the oxime double bond has Z geometry." []
synonym: "(Z)-2-methylpropionaldehyde oxime" RELATED [ChEBI:]
synonym: "(Z)-isobutyraldoxime" RELATED [ChEBI:]
synonym: "(1Z)-N-hydroxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-methylpropionaldoxime" RELATED [ChEBI:]
synonym: "(Z)-isobutyraldehyde oxime" RELATED [ChEBI:]
synonym: "isobutyraldehyde (Z)-oxime" RELATED [ChEBI:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C(C)C)=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYJPAKDNFZLSMV-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17502

[Term]
id: CHEBI:26643
name: semialdehyde
def: "Class of organic compounds containing one carboxy group and one aldehyde group." []
synonym: "Semialdehyd" RELATED [ChEBI:]
synonym: "semialdehydes" RELATED [ChEBI:]
synonym: "semialdehyde" EXACT [ChEBI:]
is_a: CHEBI:17478
is_a: CHEBI:25384

[Term]
id: CHEBI:22266
name: adipate semialdehyde
is_a: CHEBI:26643

[Term]
id: CHEBI:22490
name: aminoadipate semialdehyde
is_a: CHEBI:22266

[Term]
id: CHEBI:17917
name: L-allysine
alt_id: CHEBI:42174
alt_id: CHEBI:21222
alt_id: CHEBI:13052
alt_id: CHEBI:6162
def: "An optically active form of allysine having L-configuration." []
synonym: "2-AMINO-6-OXO-HEXANOIC ACID" RELATED [PDBeChem:]
synonym: "(2S)-2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxo-L-norleucine" RELATED [ChEBI:]
synonym: "L-allysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-6-oxonorleucine" RELATED [ChEBI:]
synonym: "L-2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17027
is_a: CHEBI:25095
is_a: CHEBI:22490

[Term]
id: CHEBI:20537
name: 5-adenyl-L-2-aminoadipate 6-semialdehyde
is_a: CHEBI:22490

[Term]
id: CHEBI:24313
name: glutamic semialdehyde
is_a: CHEBI:26643

[Term]
id: CHEBI:24312
name: glutamate semialdehyde
is_a: CHEBI:24313

[Term]
id: CHEBI:27809
name: L-4-hydroxyglutamic semialdehyde
alt_id: CHEBI:6169
alt_id: CHEBI:21213
def: "A glutamic semialdehyde that has formula C5H9NO4." []
synonym: "(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-hydroxy-5-oxo-L-norvaline" RELATED [ChEBI:]
synonym: "4-amino-3,4-dideoxy-D-erythro-penturonic acid" RELATED [ChEBI:]
synonym: "C5H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C[C@@H](O)C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24313

[Term]
id: CHEBI:17232
name: L-glutamic 5-semialdehyde
alt_id: CHEBI:6225
alt_id: CHEBI:13109
alt_id: CHEBI:21302
def: "A glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid." []
synonym: "(2S)-2-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-L-norvaline" RELATED [ChEBI:]
synonym: "L-Glutamate gamma-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "L-Glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24313

[Term]
id: CHEBI:41433
name: L-glutamic 5-semialdehyde residue
synonym: "4-CARBOXY-4-AMINOBUTANAL" RELATED [PDBeChem:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:16319
name: 2-acetamido-5-oxopentanoic acid
alt_id: CHEBI:21551
alt_id: CHEBI:7152
alt_id: CHEBI:12461
alt_id: CHEBI:12577
alt_id: CHEBI:11493
def: "A glutamic semialdehyde that has formula C7H11NO4." []
synonym: "(2S)-2-acetamido-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-5-oxovaleric acid" RELATED [ChEBI:]
synonym: "N-acetyl-5-oxo-L-norvaline" RELATED [ChEBI:]
synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C7H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29123
is_a: CHEBI:24313

[Term]
id: CHEBI:27657
name: N-succinyl-L-glutamic 5-semialdehyde
alt_id: CHEBI:21820
alt_id: CHEBI:7374
def: "A glutamic semialdehyde that has formula C9H13NO6." []
synonym: "(2S)-2-[(3-carboxypropanoyl)amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "N-(3-carboxypropanoyl)-5-oxo-L-norvaline" RELATED [ChEBI:]
synonym: "N-Succinyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58520
is_a: CHEBI:24313

[Term]
id: CHEBI:18051
name: L-aspartic 4-semialdehyde
alt_id: CHEBI:21245
alt_id: CHEBI:13087
alt_id: CHEBI:6194
def: "A semialdehyde that has formula C4H7NO3." []
synonym: "(2S)-2-amino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Aspartic 4-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:13086
is_a: CHEBI:26643

[Term]
id: CHEBI:25422
name: muconate semialdehyde
is_a: CHEBI:26643

[Term]
id: CHEBI:18634
name: (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
is_a: CHEBI:25422

[Term]
id: CHEBI:16098
name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
alt_id: CHEBI:1773
alt_id: CHEBI:20292
alt_id: CHEBI:11937
def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." []
synonym: "(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4Z)-4-(L-alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:]
synonym: "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO6" RELATED FORMULA [ChEBI:]
synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNEGJFDTWWXQES-QTWONPPNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57639
is_a: CHEBI:18634

[Term]
id: CHEBI:17671
name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
alt_id: CHEBI:12093
alt_id: CHEBI:2023
alt_id: CHEBI:20529
def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." []
synonym: "(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO6" RELATED FORMULA [ChEBI:]
synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAPFPZKGGMKELA-WEBQFGJISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58227
is_a: CHEBI:18634

[Term]
id: CHEBI:23022
name: carboxy-2-hydroxymuconate semialdehyde
is_a: CHEBI:25422

[Term]
id: CHEBI:18003
name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid
alt_id: CHEBI:1465
alt_id: CHEBI:11762
alt_id: CHEBI:19973
def: "A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position." []
synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTJJMXJJLLAWNP-OMUGJNSGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58346
is_a: CHEBI:23022

[Term]
id: CHEBI:18046
name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde
alt_id: CHEBI:11966
alt_id: CHEBI:1793
alt_id: CHEBI:11968
alt_id: CHEBI:20325
def: "A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position." []
synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-4-carboxymuconate semialdehyde" RELATED [ChEBI:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C/C(=C\\C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOMOLPRSDGXHCY-CLLRDSTBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58358
is_a: CHEBI:23022

[Term]
id: CHEBI:26805
name: succinate semialdehyde
is_a: CHEBI:26643

[Term]
id: CHEBI:22454
name: alpha-hydroxymethyl succinate semialdehyde
is_a: CHEBI:26805

[Term]
id: CHEBI:16265
name: succinic semialdehyde
alt_id: CHEBI:15126
alt_id: CHEBI:9305
alt_id: CHEBI:26804
def: "A succinate semialdehyde that has formula C4H6O3." []
synonym: "succinaldehydic acid" RELATED [ChemIDplus:]
synonym: "3-formylpropionic acid" RELATED [ChemIDplus:]
synonym: "semialdehyde succinique" RELATED [ChEBI:]
synonym: "3-formylpropanoic acid" RELATED [ChemIDplus:]
synonym: "succinic acid semialdehyde" RELATED [ChemIDplus:]
synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-formylpropionic acid" RELATED [ChemIDplus:]
synonym: "succinic semialdehyde" EXACT [UniProt:]
synonym: "Succinate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "Succinic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57706
is_a: CHEBI:26805

[Term]
id: CHEBI:38436
name: muconic semialdehyde
is_a: CHEBI:26643

[Term]
id: CHEBI:17142
name: 5-formyl-2-hydroxyhepta-2,4-dienedioic acid
alt_id: CHEBI:11586
alt_id: CHEBI:1129
alt_id: CHEBI:27029
alt_id: CHEBI:12114
def: "A muconic semialdehyde that has formula C8H8O6." []
synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "5-Carboxymethyl-2-hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(\\CC(O)=O)=C/C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLXIEJRQAIHYPN-IOBHVTPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38436
relationship: is_conjugate_acid_of CHEBI:58030

[Term]
id: CHEBI:18301
name: cis,trans-4-hydroxymuconic semialdehyde
alt_id: CHEBI:23261
alt_id: CHEBI:12011
alt_id: CHEBI:10452
def: "A muconic semialdehyde that has formula C6H6O4." []
synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [IUPAC:]
synonym: "cis,trans-4-hydroxymuconic semialdehyde" EXACT [ChEBI:]
synonym: "4-hydroxymuconic semialdehyde" RELATED [UniProt:]
synonym: "cis,trans-4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOJKLHNRGFVOS-REDYYMJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38436
relationship: is_conjugate_acid_of CHEBI:58434

[Term]
id: CHEBI:17236
name: 2-hydroxy-6-oxohexa-2,4-dienoic acid
alt_id: CHEBI:11599
alt_id: CHEBI:19653
alt_id: CHEBI:1168
def: "A muconic semialdehyde having a hydroxy substituent at the 2-position." []
synonym: "2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxymuconic semialdehyde" RELATED [ChEBI:]
synonym: "2-Hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGLCZTRXNNGESL-WFTYEQLWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38436
relationship: is_conjugate_acid_of CHEBI:58068

[Term]
id: CHEBI:28027
name: 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde
alt_id: CHEBI:1131
alt_id: CHEBI:19614
def: "A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position." []
synonym: "(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(\\C)=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADNFTGVUUFRKSK-JGDUWUCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38436

[Term]
id: CHEBI:15745
name: 2-aminomuconic 6-semialdehyde
alt_id: CHEBI:19474
alt_id: CHEBI:11525
alt_id: CHEBI:1022
alt_id: CHEBI:11526
def: "A muconic semialdehyde having a 2-amino substituent." []
synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminomuconic semialdehyde" RELATED [ChEBI:]
synonym: "2-Aminomuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Aminomuconate 6-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C/C=C(/N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38436
relationship: is_conjugate_acid_of CHEBI:57495

[Term]
id: CHEBI:19448
name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
def: "A muconic semialdehyde that has formula C7H7NO5." []
synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:29044
is_a: CHEBI:38436

[Term]
id: CHEBI:995
name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid that has formula C7H7NO5." []
synonym: "2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-carboxymuconate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N\\C(C(O)=O)=C(\\C=C/C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19448
relationship: is_conjugate_acid_of CHEBI:994

[Term]
id: CHEBI:28642
name: 5-chloro-2-hydroxymuconic semialdehyde
alt_id: CHEBI:20558
alt_id: CHEBI:2042
is_a: CHEBI:36683
is_a: CHEBI:38436

[Term]
id: CHEBI:39153
name: 5-oxopentanoic acid
alt_id: CHEBI:39151
alt_id: CHEBI:2115
def: "An oxopentanoic acid with the oxo group in the 5-position." []
synonym: "5-Oxo-valeriansaeure" RELATED [ChEBI:]
synonym: "2-formylethylacetic acid" RELATED [ChEBI:]
synonym: "5-oxo-valeric acid" RELATED [ChEBI:]
synonym: "4-formylbutyric acid" RELATED [ChemIDplus:]
synonym: "5-oxovaleric acid" RELATED [ChEBI:]
synonym: "5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutarate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "5-Oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16120
is_a: CHEBI:26666
is_a: CHEBI:59202
is_a: CHEBI:25799
is_a: CHEBI:26643

[Term]
id: CHEBI:17960
name: 3-oxopropanoic acid
alt_id: CHEBI:1651
def: "A semialdehyde that has formula C3H4O3." []
synonym: "formylacetic acid" RELATED [ChEBI:]
synonym: "malonic semialdehyde" RELATED [ChemIDplus:]
synonym: "3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26643
relationship: is_conjugate_acid_of CHEBI:33190

[Term]
id: CHEBI:17130
name: 10-oxocapric acid
alt_id: CHEBI:19116
alt_id: CHEBI:707
alt_id: CHEBI:11307
def: "A capric acid derivative carrying an oxo group at position 10." []
synonym: "sebacic semialdehyde" RELATED [ChEBI:]
synonym: "9-formylpelargonic acid" RELATED [ChEBI:]
synonym: "9-aldehydononanoic acid" RELATED [ChEBI:]
synonym: "10-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sebacaldehydic acid" RELATED [ChEBI:]
synonym: "9-formylnonanoic acid" RELATED [ChemIDplus:]
synonym: "omega-oxocapric acid" RELATED [ChEBI:]
synonym: "omega-oxodecanoic acid" RELATED [ChEBI:]
synonym: "10-oxodecanoic acid" RELATED [UniProt:]
synonym: "C10H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYURGFQVSMALOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871
is_a: CHEBI:26643
relationship: is_conjugate_acid_of CHEBI:58022
is_a: CHEBI:59644
is_a: CHEBI:59554

[Term]
id: CHEBI:16891
name: glyoxylic acid
alt_id: CHEBI:42767
alt_id: CHEBI:24421
alt_id: CHEBI:5509
def: "Acetic acid bearing an oxo group at the alpha carbon atom." []
synonym: "formylformic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-ketoacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "oxoethanoic acid" RELATED [ChemIDplus:]
synonym: "Glyoxylsaeure" RELATED [ChEBI:]
synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxalaldehydic acid" RELATED [ChemIDplus:]
synonym: "Glyoxalsaeure" RELATED [ChEBI:]
synonym: "GLYOXYLIC ACID" EXACT [PDBeChem:]
synonym: "Glyoxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Glyoxylate" RELATED [KEGG COMPOUND:]
synonym: "Glyoxalate" RELATED [KEGG COMPOUND:]
synonym: "C2H2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:36655
is_a: CHEBI:26643

[Term]
id: CHEBI:18280
name: phenylglyoxylic acid
alt_id: CHEBI:10323
alt_id: CHEBI:39582
alt_id: CHEBI:25993
def: "A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group." []
synonym: "alpha-ketophenylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxo-2-phenylacetic acid" RELATED [ChemIDplus:]
synonym: "oxo(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzeneglyoxylic acid" RELATED [ChemIDplus:]
synonym: "2-phenylethanoic acid" RELATED [ChemIDplus:]
synonym: "Benzoylformate" RELATED [KEGG COMPOUND:]
synonym: "alpha-Oxo-benzeneacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenylglyoxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzoylformic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenylglyoxylate" RELATED [KEGG COMPOUND:]
synonym: "BENZOYL-FORMIC ACID" RELATED [PDBeChem:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:36656

[Term]
id: CHEBI:50117
name: phenylglyoxylyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid." []
synonym: "alpha-ketophenylacetyl-CoA" RELATED [ChEBI:]
synonym: "benzoyl-formyl-CoA" RELATED [ChEBI:]
synonym: "2-ketophenylacetyl-CoA" RELATED [ChEBI:]
synonym: "Phenylglyoxylyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-oxo-2-phenylacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-ketophenylacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "oxo(phenyl)acetyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-oxo-2-phenylacetyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo(phenyl)acetyl-CoA" RELATED [ChEBI:]
synonym: "2-ketophenylacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "benzoyl-formyl coenzyme A" RELATED [ChEBI:]
synonym: "C29H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FISPFQWSJIRGHD-SVHODSNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58811

[Term]
id: CHEBI:28719
name: 4-hydroxyphenylglyoxylic acid
alt_id: CHEBI:20424
alt_id: CHEBI:12000
alt_id: CHEBI:1880
def: "A phenol that has formula C8H6O4." []
synonym: "(4-hydroxyphenyl)(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylglyoxylic acid" EXACT [ChemIDplus:]
synonym: "Pisolithin A" RELATED [ChemIDplus:]
synonym: "4-hydroxybenzoylformate" RELATED [ChEBI:]
synonym: "4-hydroxyphenylglyoxylate" RELATED [ChEBI:]
synonym: "4-Hydroxyphenylglyoxylate" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxybenzoylformate" RELATED [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [ChEBI:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXFJZKUFXHWWAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58586
is_a: CHEBI:33853

[Term]
id: CHEBI:53274
name: glyoxylate ester
def: "An ester of glyoxylic acid." []
synonym: "glyoxylate esters" RELATED [ChEBI:]
synonym: "C2HO3R" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:53275
name: ethyl glyoxylate
def: "The ethyl ester of glyoxylic acid." []
synonym: "2-oxoacetic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "ethyl oxoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBPFRRFGLYGEJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53274

[Term]
id: CHEBI:27821
name: (S)-methylmalonaldehydic acid
alt_id: CHEBI:18789
alt_id: CHEBI:427
def: "2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre." []
synonym: "(2S)-2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16256
is_a: CHEBI:26643
relationship: is_conjugate_acid_of CHEBI:62413

[Term]
id: CHEBI:17717
name: sulfoacetaldehyde
alt_id: CHEBI:15140
alt_id: CHEBI:26824
alt_id: CHEBI:9345
alt_id: CHEBI:11657
def: "An organosulfonic acid that has formula C2H4O4S." []
synonym: "2-oxoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Sulfoacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Sulfoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTJIXCMSHWPJJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:58246
is_a: CHEBI:17478

[Term]
id: CHEBI:27262
name: valeraldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:20321
name: 4-aminovaleraldehyde
is_a: CHEBI:27262

[Term]
id: CHEBI:17087
name: ketone
alt_id: CHEBI:6127
alt_id: CHEBI:13427
alt_id: CHEBI:24974
alt_id: CHEBI:8742
def: "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)." []
synonym: "cetone" RELATED [ChEBI:]
synonym: "Keton" RELATED [ChEBI:]
synonym: "Ketone" EXACT [KEGG COMPOUND:]
synonym: "ketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketones" RELATED [ChEBI:]
synonym: "R-CO-R'" RELATED [KEGG COMPOUND:]
synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36586

[Term]
id: CHEBI:6123
name: ketanserin
def: "A quinazoline that has formula C22H22FN3O3." []
synonym: "ketanserin" RELATED INN [ChemIDplus:]
synonym: "3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketanserina" RELATED INN [ChemIDplus:]
synonym: "ketanserine" RELATED INN [ChemIDplus:]
synonym: "ketanserinum" RELATED INN [ChemIDplus:]
synonym: "Ketanserin" EXACT [KEGG COMPOUND:]
synonym: "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione" RELATED [IUPHAR:]
synonym: "C22H22FN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPCCSQOGAWCVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530
is_a: CHEBI:36588
is_a: CHEBI:26151
is_a: CHEBI:37143
is_a: CHEBI:17087

[Term]
id: CHEBI:48686
name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone
def: "A ketone that has formula C16H24O." []
synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:]
synonym: "C16H24O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JASOUWGPTSAWIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48687
name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone
def: "A ketone that has formula C16H24O." []
synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:]
synonym: "C16H24O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HACJETWNWTXEIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:44241
name: metyrapone
alt_id: CHEBI:44238
alt_id: CHEBI:6911
def: "A ketone that has formula C14H14N2O." []
synonym: "metirapona" RELATED INN [ChemIDplus:]
synonym: "Metopirone" RELATED BRAND_NAME [DrugBank:]
synonym: "metyraponum" RELATED INN [ChemIDplus:]
synonym: "metyrapone" RELATED INN [ChemIDplus:]
synonym: "Metopiron" RELATED BRAND_NAME [DrugBank:]
synonym: "METYRAPONE" EXACT [PDBeChem:]
synonym: "2-methyl-1,2-dipyridin-3-ylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metyrapone" EXACT [KEGG COMPOUND:]
synonym: "C14H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:8491
name: propiomazine
def: "A secondary amine that has formula C20H24N2OS." []
synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "propiomazina" RELATED INN [ChEBI:]
synonym: "propiomazine" RELATED INN [ChEBI:]
synonym: "propiomazinum" RELATED INN [ChEBI:]
synonym: "3-Propionyl-10-dimethylaminoisopropylphenothiazine" RELATED [ChemIDplus:]
synonym: "10-(2-Dimethylaminopropyl)-2-propionylphenothiazine" RELATED [ChemIDplus:]
synonym: "2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVOIBTBFPOZKGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:17087
is_a: CHEBI:32863

[Term]
id: CHEBI:51586
name: benzoins
def: "Compounds containing a benzoin (2-hydroxy-1,2-diphenylethanone) skeleton." []
is_a: CHEBI:33854
is_a: CHEBI:17087
is_a: CHEBI:51571

[Term]
id: CHEBI:17682
name: benzoin
alt_id: CHEBI:3031
alt_id: CHEBI:22724
alt_id: CHEBI:13880
def: "A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins." []
synonym: "PhCH(OH)COPh" RELATED [ChEBI:]
synonym: "Phenylbenzoyl carbinol" RELATED [ChemIDplus:]
synonym: "Hydroxy-2-phenyl acetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Hydroxy-alpha-phenylacetophenone" RELATED [ChemIDplus:]
synonym: "alpha-hydroxy-alpha-phenylacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "PhCOCH(OH)Ph" RELATED [ChEBI:]
synonym: "2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-2-phenylacetophenone" RELATED [ChemIDplus:]
synonym: "alpha-Hydroxybenzyl phenyl ketone" RELATED [ChemIDplus:]
synonym: "phenyl-alpha-hydroxybenzyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "Benzoylphenylcarbinol" RELATED [ChemIDplus:]
synonym: "Phenyl-alpha-hydroxybenzyl ketone" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-1,2-diphenylethanone" RELATED [KEGG COMPOUND:]
synonym: "Benzoin" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51586

[Term]
id: CHEBI:51509
name: (R)-benzoin
def: "A benzoin that has formula C14H12O2." []
synonym: "(R)-(-)-benzoin" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17682

[Term]
id: CHEBI:51510
name: (S)-benzoin
def: "A benzoin that has formula C14H12O2." []
synonym: "(S)-(+)-benzoin" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17682

[Term]
id: CHEBI:51690
name: enaminone
def: "A compound containing a conjugated system of an amine, an alkene and a ketone." []
synonym: "enaminones" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:32952

[Term]
id: CHEBI:51692
name: 4-aminopent-3-en-2-one
def: "An enaminone that has formula C5H9NO." []
synonym: "4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-3-penten-2-one" RELATED [ChemIDplus:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(N)=CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51690

[Term]
id: CHEBI:51693
name: (Z)-4-aminopent-3-en-2-one
def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." []
synonym: "(3Z)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C(\\C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51692

[Term]
id: CHEBI:51695
name: (E)-4-aminopent-3-en-2-one
def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." []
synonym: "(3E)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C(/C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51692

[Term]
id: CHEBI:51696
name: N-(2-benzoyl-1-methylvinyl)acetamide
def: "An enaminone that has formula C12H13NO2." []
synonym: "N-(4-oxo-4-phenylbut-2-en-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)NC(C)=CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIXULBRIODGJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51690

[Term]
id: CHEBI:51698
name: N-[(Z)-2-benzoyl-1-methylvinyl]acetamide
def: "A N-(2-benzoyl-1-methylvinyl)acetamide that has formula C12H13NO2." []
synonym: "N-[(2Z)-4-oxo-4-phenylbut-2-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N\\C(C)=C/C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/b9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIXULBRIODGJKN-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51696

[Term]
id: CHEBI:51721
name: alpha,beta-unsaturated ketone
def: "A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the ketonic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." []
synonym: "alpha,beta-unsaturated ketones" RELATED [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:51689
name: enone
def: "An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position." []
synonym: "enones" RELATED [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:51721

[Term]
id: CHEBI:26153
name: p-menthadien-3-one
is_a: CHEBI:25186
is_a: CHEBI:51689

[Term]
id: CHEBI:50110
name: isopiperitenone
alt_id: CHEBI:24912
alt_id: CHEBI:14475
def: "A p-menthadien-3-one that has formula C10H14O." []
synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopiperitenon" RELATED [ChemIDplus:]
synonym: "p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-isopropenyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26153

[Term]
id: CHEBI:15408
name: (-)-isopiperitenone
alt_id: CHEBI:94
alt_id: CHEBI:18486
alt_id: CHEBI:10777
def: "An isopiperitenone that has formula C10H14O." []
synonym: "(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(4R)-Isopiperitenone" RELATED [KEGG COMPOUND:]
synonym: "(-)-Isopiperitenone" EXACT [KEGG COMPOUND:]
synonym: "(-)-isopiperitenone" EXACT [ChEBI:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50110

[Term]
id: CHEBI:6041
name: (+)-isopiperitenone
def: "An isopiperitenone that has formula C10H14O." []
synonym: "(6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopiperitenone" RELATED [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50110

[Term]
id: CHEBI:17304
name: piperitenone
alt_id: CHEBI:8239
alt_id: CHEBI:26152
alt_id: CHEBI:14842
def: "A p-menthadien-3-one that has formula C10H14O." []
synonym: "p-mentha-1,4(8)-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperitenone" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)C(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26153

[Term]
id: CHEBI:26381
name: p-menth-4(8)-en-3-one
def: "A p-menthane monoterpenoid that has formula C10H16O." []
synonym: "(+-)-Pulegone" RELATED [ChemIDplus:]
synonym: "5-Methyl-2-(1-methylethylidene)cyclohexanone" RELATED [ChemIDplus:]
synonym: "Pulegone" RELATED [ChemIDplus:]
synonym: "5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-4-isopropylidene-3-cyclohexanone" RELATED [ChemIDplus:]
synonym: "p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Isopropylidene-4-methyl-2-cyclohexanone" RELATED [ChemIDplus:]
synonym: "4(8)-p-Menthen-3-one" RELATED [ChemIDplus:]
synonym: "5-Methyl-2-isopropylidenecyclohexanone" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZGWDASTMWDZIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186
is_a: CHEBI:51689

[Term]
id: CHEBI:35596
name: (+)-pulegone
alt_id: CHEBI:18460
alt_id: CHEBI:8635
def: "A p-menth-4(8)-en-3-one that has formula C10H16O." []
synonym: "(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta-p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-(+)-p-Menth-4(8)-en-3-one" RELATED [ChemIDplus:]
synonym: "d-Pulegone" RELATED [ChemIDplus:]
synonym: "(+)-(R)-Pulegone" RELATED [ChemIDplus:]
synonym: "(5R)-2-isopropylidene-5-methylcyclohexanone" RELATED [ChEBI:]
synonym: "Pulegone" RELATED [KEGG COMPOUND:]
synonym: "(+)-Pulegone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZGWDASTMWDZIW-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26381

[Term]
id: CHEBI:15403
name: (+)-sabinone
alt_id: CHEBI:46
alt_id: CHEBI:18455
alt_id: CHEBI:10764
def: "A p-menthane monoterpenoid that has formula C10H14O." []
synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Sabinone" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBLWMCQDAGOTPV-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186
is_a: CHEBI:51689

[Term]
id: CHEBI:4077
name: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one
def: "A cyclohexenone that has formula C6H8O5." []
synonym: "D-2,3-Diketo 4-deoxy-epi-inositol" RELATED [KEGG COMPOUND:]
synonym: "(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "DKDI" RELATED [KEGG COMPOUND:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48953
is_a: CHEBI:51689
relationship: is_conjugate_acid_of CHEBI:58691

[Term]
id: CHEBI:18429
name: dehydrovomifoliol
alt_id: CHEBI:70
alt_id: CHEBI:18465
alt_id: CHEBI:11088
def: "A fenchane monoterpenoid that has formula C13H18O3." []
synonym: "(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione" RELATED [JCBN:]
synonym: "4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionone" RELATED [KEGG COMPOUND:]
synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:]
synonym: "6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:]
synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36739
is_a: CHEBI:51689

[Term]
id: CHEBI:4372
name: (6S)-dehydrovomifoliol
def: "A dehydrovomifoliol that has formula C13H18O3." []
synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one" RELATED [IUBMB:]
synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydrovomifoliol" RELATED [KEGG COMPOUND:]
synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-URWSZGRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18429

[Term]
id: CHEBI:49177
name: (6R)-dehydrovomifoliol
def: "A dehydrovomifoliol that has formula C13H18O3." []
synonym: "(4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" RELATED [ChEBI:]
synonym: "C13H18O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-GFUIURDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18429

[Term]
id: CHEBI:49252
name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one
def: "An alkyl sulfide that has formula C6H10O3S." []
synonym: "1,2-dihydroxy-3-oxo-5-methylthiopentene" RELATED [UniProt:]
synonym: "1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(=O)C(\\O)=C\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327
is_a: CHEBI:51689
relationship: is_conjugate_acid_of CHEBI:58795

[Term]
id: CHEBI:53175
name: 13-apo-beta-carotenone
def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position." []
synonym: "13-apo-beta-caroten-12-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Apo-13-carotenone" RELATED [ChemIDplus:]
synonym: "C18H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBTNVRPIHJRBCI-LUXGDSJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53183
is_a: CHEBI:51689

[Term]
id: CHEBI:53217
name: citranaxanthin
def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions." []
synonym: "(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one" RELATED [ChemIDplus:]
synonym: "C33H44O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRDJTOVRIHGKNU-ZWERVMMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53183
is_a: CHEBI:51689

[Term]
id: CHEBI:53215
name: semi-beta-carotenone
def: "A carotenone compound arising from oxidative cleavage of the 5',6'-double bond." []
synonym: "(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCCC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDBIWYOLPQXSTF-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310
is_a: CHEBI:51689
is_a: CHEBI:46640

[Term]
id: CHEBI:53220
name: 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone
def: "An enone with a trimethylcyclohexenyl substituent at C-1." []
synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone" RELATED [ChEBI:]
synonym: "TMCHB" RELATED [ChemIDplus:]
synonym: "4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one" RELATED [ChemIDplus:]
synonym: "alpha-Damascone" RELATED [ChemIDplus:]
synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one" RELATED [ChemIDplus:]
synonym: "(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C(=O)C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRIGTVCBMUKRSL-FNORWQNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51689

[Term]
id: CHEBI:217301
name: benzylideneacetone
def: "An enone in which a phenyl ring is attached in a trans configuration to the beta carbon atom of but-3-en-2-one." []
synonym: "Benzilidene acetone" RELATED [ChemIDplus:]
synonym: "Methyl beta-styryl ketone" RELATED [ChEBI:]
synonym: "(3E)-4-phenylbut-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzylidene acetone" RELATED [ChemIDplus:]
synonym: "Benzalacetone" RELATED [ChemIDplus:]
synonym: "Benzalaceton" RELATED [ChemIDplus:]
synonym: "4-Phenyl-3-buten-2-one" RELATED [ChemIDplus:]
synonym: "Acetocinnamone" RELATED [ChemIDplus:]
synonym: "Styryl methyl ketone" RELATED [ChemIDplus:]
synonym: "Methyl styryl ketone" RELATED [ChemIDplus:]
synonym: "(E)-4-Phenyl-but-3-en-2-one" RELATED [ChEMBL:]
synonym: "BENZ" RELATED [ChEBI:]
synonym: "Benzilideneacetone" RELATED [ChemIDplus:]
synonym: "2-Phenylvinyl methyl ketone" RELATED [ChemIDplus:]
synonym: "Methyl 2-phenylvinyl ketone" RELATED [ChemIDplus:]
synonym: "C10H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWHOZHOGCMHOBV-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51689

[Term]
id: CHEBI:17820
name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
alt_id: CHEBI:11458
alt_id: CHEBI:1137
alt_id: CHEBI:11588
alt_id: CHEBI:19619
alt_id: CHEBI:11587
def: "Penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida." []
synonym: "HDPA" RELATED [ChEBI:]
synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid" RELATED [ChemIDplus:]
synonym: "HOPDA" RELATED [ChemIDplus:]
synonym: "2,6-Dioxo-6-phenylhexa-3-enoate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate" RELATED [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDRDHXDYMGUCKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:58284
is_a: CHEBI:51689
is_a: CHEBI:33823

[Term]
id: CHEBI:10284
name: alpha-irone
def: "A methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group." []
synonym: "alpha-Irone" EXACT [KEGG COMPOUND:]
synonym: "(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:]
synonym: "6-Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:]
synonym: "6-Methyl-alpha-ionone" RELATED [ChemIDplus:]
synonym: "Methyl alpha-ionone" RELATED [ChemIDplus:]
synonym: "alpha-Iron" RELATED [ChEBI:]
synonym: "C14H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZQOJFLIJNRDHK-CMDGGOBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:51689

[Term]
id: CHEBI:32319
name: alpha-ionone
def: "An ionone that has formula C13H20O." []
synonym: "alpha-cyclocitrylideneacetone" RELATED [ChemIDplus:]
synonym: "alpha-Ionone" EXACT [KEGG COMPOUND:]
synonym: "(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Ionon" RELATED [ChEBI:]
synonym: "trans-alpha-Ionone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-(E)-ionone" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-alpha-Ionone" RELATED [NIST Chemistry WebBook:]
synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZFLPKAIBPNNCA-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49248
is_a: CHEBI:51689
is_a: CHEBI:51867

[Term]
id: CHEBI:27486
name: 16,17-didehydropregnenolone
alt_id: CHEBI:19156
alt_id: CHEBI:762
def: "A 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17." []
synonym: "16-dehydropregnenolone" RELATED [ChemIDplus:]
synonym: "3beta-hydroxypregna-5,16-dien-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,16-pregnadien-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta)-3-hydroxypregna-5,16-dien-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(16)-pregnenolone" RELATED [NIST Chemistry WebBook:]
synonym: "16,17-Didehydropregnenolone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLFRRPUBVUAHSR-RRPFGEQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36885
is_a: CHEBI:51689

[Term]
id: CHEBI:19290
name: 2,22,25-trideoxyecdysone
def: "A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions." []
synonym: "3beta,14-dihydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one" RELATED [ChemIDplus:]
synonym: "C27H44O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FADCOUQPHXGWQS-ZCDXYYCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36883
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:51689

[Term]
id: CHEBI:18204
name: 16,17-didehydroprogesterone
alt_id: CHEBI:19157
alt_id: CHEBI:11328
alt_id: CHEBI:764
alt_id: CHEBI:19158
alt_id: CHEBI:11327
def: "An enone that has formula C21H28O2." []
synonym: "3,20-dioxopregna-4,16-diene" RELATED [ChemIDplus:]
synonym: "pregna-4,16-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(4,16)-pregnadiene-3,20-dione" RELATED [ChemIDplus:]
synonym: "16,17-Didehydroprogesterone" EXACT [KEGG COMPOUND:]
synonym: "16-Dehydroprogesterone" RELATED [KEGG COMPOUND:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:51689

[Term]
id: CHEBI:19566
name: 2-deoxyecdysone
def: "A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions." []
synonym: "2-Deoxy-alpha-ecdysone" RELATED [ChemIDplus:]
synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRAPXAGGASWTPU-VQOIUDCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36863
is_a: CHEBI:36864
is_a: CHEBI:36883
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:51689

[Term]
id: CHEBI:19814
name: 25-deoxyecdysone
def: "A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen." []
synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHQGPNBMKUXKRM-JUJQDXCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36859
is_a: CHEBI:36861
is_a: CHEBI:36863
is_a: CHEBI:36883
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:51689

[Term]
id: CHEBI:27436
name: methyltestosterone
alt_id: CHEBI:6892
alt_id: CHEBI:25344
def: "A 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position." []
synonym: "17(alpha)-methyl-Delta(4)-androsten-17(beta)-ol-3-one" RELATED [ChemIDplus:]
synonym: "(17beta)-17-hydroxy-17-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "metiltestosterona" RELATED INN [ChemIDplus:]
synonym: "17-beta-hydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:]
synonym: "Testred" RELATED BRAND_NAME [DrugBank:]
synonym: "Virilon" RELATED BRAND_NAME [DrugBank:]
synonym: "4-androstene-17alpha-methyl-17beta-ol-3-one" RELATED [ChemIDplus:]
synonym: "17alpha-methyl-Delta(4)-androsten-17beta-ol-3-one" RELATED [ChEBI:]
synonym: "17beta-hydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:]
synonym: "methyltestosterone" RELATED INN [ChemIDplus:]
synonym: "Android" RELATED BRAND_NAME [DrugBank:]
synonym: "17-methyltestosterone" RELATED [ChemIDplus:]
synonym: "NSC-9701" RELATED [ChemIDplus:]
synonym: "17alpha-methyl-3-oxo-4-androsten-17beta-ol" RELATED [ChemIDplus:]
synonym: "17alpha-methyltestosterone" RELATED [ChemIDplus:]
synonym: "methyltestosteronum" RELATED INN [ChemIDplus:]
synonym: "Methyltestosterone" EXACT [KEGG COMPOUND:]
synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:35343
is_a: CHEBI:51689

[Term]
id: CHEBI:29117
name: 6-dehydrotestosterone
def: "A 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7." []
synonym: "6-Dehydrotestosterone" EXACT [ChemIDplus:]
synonym: "17beta-hydroxyandrosta-4,6-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-didehydrotestosterone" RELATED [ChEBI:]
synonym: "C19H26O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMDCOKNNLDEKJB-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:35343
is_a: CHEBI:51689

[Term]
id: CHEBI:32709
name: 6-dehydrotestosterone 17-glucosiduronic acid
def: "A steroid glucosiduronic acid that has formula C25H34O8." []
synonym: "3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-didehydrotestosterone O-glucuronide" RELATED [ChEBI:]
synonym: "6-dehydrotestosterone O-glucuronide" RELATED [ChEBI:]
synonym: "C25H34O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCIVSXAHMONYLO-HMAFJQTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:3001
name: beclomethasone
def: "A 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively." []
synonym: "beclometasonum" RELATED INN [ChemIDplus:]
synonym: "9alpha-chloro-16beta-methylprednisolone" RELATED [ChEBI:]
synonym: "beclometasona" RELATED INN [ChemIDplus:]
synonym: "beclometasone" RELATED INN [ChemIDplus:]
synonym: "Beclomethasone" EXACT [KEGG COMPOUND:]
synonym: "(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "C22H29ClO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBMKJKDGKREAPL-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:51689
is_a: CHEBI:36683
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36885
is_a: CHEBI:35344
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:50858
is_a: CHEBI:24261

[Term]
id: CHEBI:3002
name: beclomethasone dipropionate
def: "A steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions." []
synonym: "beclometasone 17,21-dipropionate" RELATED [ChemIDplus:]
synonym: "Entyderma" RELATED BRAND_NAME [DrugBank:]
synonym: "9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:]
synonym: "Aerobec" RELATED BRAND_NAME [DrugBank:]
synonym: "Andion" RELATED BRAND_NAME [DrugBank:]
synonym: "Anceron" RELATED BRAND_NAME [DrugBank:]
synonym: "Beconase" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclomethasone dipropionate" EXACT [KEGG COMPOUND:]
synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aldecin" RELATED BRAND_NAME [DrugBank:]
synonym: "Rino-Clenil" RELATED BRAND_NAME [DrugBank:]
synonym: "Sanasthmyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Becloforte" RELATED BRAND_NAME [DrugBank:]
synonym: "Becloval" RELATED BRAND_NAME [DrugBank:]
synonym: "Beconasol" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclomet" RELATED BRAND_NAME [DrugBank:]
synonym: "9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:]
synonym: "Clenil-A" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclovent" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclorhinol" RELATED BRAND_NAME [DrugBank:]
synonym: "Becotide" RELATED BRAND_NAME [DrugBank:]
synonym: "Vancenase" RELATED BRAND_NAME [DrugBank:]
synonym: "Viarox" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclacin" RELATED BRAND_NAME [DrugBank:]
synonym: "Sanasthmax" RELATED BRAND_NAME [DrugBank:]
synonym: "Inalone" RELATED BRAND_NAME [DrugBank:]
synonym: "Beclometasone dipropionate" RELATED [KEGG COMPOUND:]
synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "Becodisks" RELATED BRAND_NAME [DrugBank:]
synonym: "Korbutone" RELATED BRAND_NAME [DrugBank:]
synonym: "Propaderm" RELATED BRAND_NAME [DrugBank:]
synonym: "Viarex" RELATED BRAND_NAME [DrugBank:]
synonym: "Vanceril" RELATED BRAND_NAME [DrugBank:]
synonym: "C28H37ClO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880
is_a: CHEBI:36683
is_a: CHEBI:51689
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:35346
is_a: CHEBI:36243
is_a: CHEBI:50858
is_a: CHEBI:24261

[Term]
id: CHEBI:47909
name: 3-oxo Delta(4)-steroid
alt_id: CHEBI:20157
alt_id: CHEBI:13604
alt_id: CHEBI:1626
synonym: "3-oxo Delta(4)-steroids" RELATED [ChEBI:]
synonym: "3-oxo-Delta(4)-steroid" RELATED [UniProt:]
synonym: "3-Oxo-delta4-steroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:51689
is_a: CHEBI:47788

[Term]
id: CHEBI:36725
name: pregn-4-en-3-one
def: "A C21-steroid that has formula C21H32O." []
synonym: "pregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H32O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYGFEWYXKDFVIQ-NWSAAYAGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47909
is_a: CHEBI:61313

[Term]
id: CHEBI:17026
name: progesterone
alt_id: CHEBI:439
alt_id: CHEBI:26269
alt_id: CHEBI:14896
alt_id: CHEBI:18798
alt_id: CHEBI:45786
alt_id: CHEBI:8453
def: "A steroid hormone that has formula C21H30O2." []
synonym: "17alpha-progesterone" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI:]
synonym: "corpus luteum hormone" RELATED [ChemIDplus:]
synonym: "Crinone" RELATED [ChemIDplus:]
synonym: "luteohormone" RELATED [ChemIDplus:]
synonym: "Agolutin" RELATED [NIST Chemistry WebBook:]
synonym: "Progesteron" RELATED [ChEBI:]
synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gelbkoerperhormon" RELATED [ChEBI:]
synonym: "Akrolutin" RELATED [ChEBI:]
synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "(S)-Progesterone" RELATED [KEGG COMPOUND:]
synonym: "PROGESTERONE" EXACT [PDBeChem:]
synonym: "Progesterone" EXACT [KEGG COMPOUND:]
synonym: "4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:61313
is_a: CHEBI:26764

[Term]
id: CHEBI:28247
name: 11beta-hydroxyprogesterone
alt_id: CHEBI:19133
alt_id: CHEBI:737
def: "A 11beta-hydroxy steroid that has formula C21H30O3." []
synonym: "(11beta)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "11beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "21-deoxycorticosterone" RELATED [ChemIDplus:]
synonym: "11beta-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFZHCUBIASXHPK-ATWVFEABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346

[Term]
id: CHEBI:16076
name: 11alpha-hydroxyprogesterone
alt_id: CHEBI:731
alt_id: CHEBI:19128
alt_id: CHEBI:11315
def: "A 11alpha-hydroxy steroid that has formula C21H30O3." []
synonym: "(11alpha)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "11alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pregnen-11alpha-ol-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "11alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFZHCUBIASXHPK-QJSKAATBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19129
is_a: CHEBI:47909
is_a: CHEBI:36885

[Term]
id: CHEBI:45496
name: 11alpha-hydroxyprogesterone hemisuccinate
def: "A steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone." []
synonym: "P4-11alpha-HS" RELATED [ChEBI:]
synonym: "P4-11alpha-hemisuccinate" RELATED [ChEBI:]
synonym: "progesterone 11-hemisuccinate" RELATED [ChemIDplus:]
synonym: "11alpha-hemisuccinylprogesterone" RELATED [ChemIDplus:]
synonym: "PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE" RELATED [PDBeChem:]
synonym: "progesterone-11alpha-hemisuccinate" RELATED [ChEBI:]
synonym: "11alpha-hydroxy-4-pregnene-3,20-dione-11-hemisuccinate" RELATED [ChemIDplus:]
synonym: "11alpha-hydroxyprogesterone succinate" RELATED [ChEBI:]
synonym: "4-{[(11alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBBNFGYRYNBDIH-DBGGZKJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:36244
is_a: CHEBI:47880
is_a: CHEBI:47909

[Term]
id: CHEBI:62093
name: 11alpha-hydroxyprogesterone hemisuccinoyl group
def: "A univalent carboacyl group derived from 11alpha-hydroxyprogesterone hemisuccinate." []
synonym: "11alpha-hydroxyprogesterone-succinoyl group" RELATED [ChEBI:]
synonym: "11alpha-hydroxyprogesterone hemisuccinoyl" RELATED [ChEBI:]
synonym: "11alpha-hydroxyprogesterone hemisuccinyl group" RELATED [ChEBI:]
synonym: "11alpha-hydroxyprogesterone hemisuccinyl" RELATED [ChEBI:]
synonym: "C25H33O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:62672
name: 11alpha-hydroxyprogesterone 11-glucosiduronic acid
def: "A steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage." []
synonym: "3,20-dioxopregn-4-en-11alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "progesterone 11alpha-glucuronide" RELATED [ChEBI:]
synonym: "11-Hpg" RELATED [ChemIDplus:]
synonym: "11-Hydroxyprogesterone 11-glucuronide" RELATED [ChemIDplus:]
synonym: "C27H38O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVTMNZAPPOMZST-RKCIHFDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:15826
name: 16alpha-hydroxyprogesterone
alt_id: CHEBI:19164
alt_id: CHEBI:777
alt_id: CHEBI:11332
def: "A 16alpha-hydroxy steroid that has formula C21H30O3." []
synonym: "16alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:]
synonym: "16alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOVNYFVWYTXDRE-RMWFXKKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16799

[Term]
id: CHEBI:34153
name: 12alpha-hydroxyprogesterone
def: "A 12alpha-hydroxy steroid that has formula C21H30O3." []
synonym: "12alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(12alpha)-12-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "12alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "12alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBYPMNXBNFQGAV-GCOKGBOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36846

[Term]
id: CHEBI:17252
name: 17alpha-hydroxyprogesterone
alt_id: CHEBI:790
alt_id: CHEBI:19173
alt_id: CHEBI:11340
alt_id: CHEBI:11339
def: "A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone." []
synonym: "hydroxyprogesterone" RELATED INN [KEGG DRUG:]
synonym: "17-Hydroxypregn-4-en-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "delta(4)-Pregnene-17alpha-ol-3,20-dione" RELATED [ChemIDplus:]
synonym: "hydroxyprogesteronum" RELATED INN [ChemIDplus:]
synonym: "hidroxiprogesterona" RELATED INN [ChemIDplus:]
synonym: "17-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-hydroxyprogesterone" RELATED [ChemIDplus:]
synonym: "hydroxyprogesterone" RELATED [ChemIDplus:]
synonym: "17alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "17alpha-Hydroxy-progesterone" RELATED [KEGG COMPOUND:]
synonym: "17alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "Pregn-4-ene-3,20-dione-17-ol" RELATED [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35342

[Term]
id: CHEBI:34073
name: Delta(1)-progesterone
def: "A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2." []
synonym: "1-Dehydroprogesterone" RELATED [KEGG COMPOUND:]
synonym: "3,20-dioxo-pregna-1,4-diene" RELATED [ChEBI:]
synonym: "3,20-dioxo-1,4-pregnadiene" RELATED [ChEBI:]
synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta1-Progesterone" RELATED [KEGG COMPOUND:]
synonym: "Pregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "1,2-didehydroprogesterone" RELATED [ChEBI:]
synonym: "1,2-dehydroprogesterone" RELATED [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIEPWCSVQYUPIY-LEKSSAKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
relationship: has_parent_hydride CHEBI:35508

[Term]
id: CHEBI:8378
name: prednisolone
synonym: "hydroretrocortine" RELATED [ChemIDplus:]
synonym: "11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol" RELATED [ChemIDplus:]
synonym: "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:]
synonym: "metacortandralone" RELATED [ChemIDplus:]
synonym: "Delta(1)-dehydrohydrocortisone" RELATED [ChemIDplus:]
synonym: "Prednisolone" EXACT [KEGG COMPOUND:]
synonym: "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene" RELATED [ChemIDplus:]
synonym: "Delta(1)-dehydrocortisol" RELATED [ChemIDplus:]
synonym: "Delta(1)-hydrocortisone" RELATED [ChemIDplus:]
synonym: "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24261
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:35342
is_a: CHEBI:36885

[Term]
id: CHEBI:8379
name: prednisolone sodium phosphate
is_a: CHEBI:36944

[Term]
id: CHEBI:47888
name: prednisolone-16-carboxylic acid
def: "A steroid acid that has formula C22H28O7." []
synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:]
synonym: "C22H28O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXQRWCHLWOYTA-PYQKVRMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891

[Term]
id: CHEBI:47889
name: prednisolone-16alpha-carboxylic acid
def: "A prednisolone-16-carboxylic acid that has formula C22H28O7." []
synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:]
synonym: "C22H28O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXQRWCHLWOYTA-YENSXTRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47888

[Term]
id: CHEBI:47890
name: methyl prednisolone-16alpha-carboxylate
def: "A methyl prednisolone-16-carboxylate that has formula C23H30O7." []
synonym: "methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:]
synonym: "methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid" RELATED [ChemIDplus:]
synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha-methoxycarbonylprednisolone" RELATED [ChEBI:]
synonym: "C23H30O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNIXVWCOGOOOGH-UAHQIDPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47886

[Term]
id: CHEBI:47886
name: methyl prednisolone-16-carboxylate
def: "A steroid acid ester that has formula C23H30O7." []
synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:]
synonym: "C23H30O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNIXVWCOGOOOGH-ZIIXMLBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47887

[Term]
id: CHEBI:50366
name: 6-methylprednisolone
def: "A 3-oxo steroid that has formula C22H30O5." []
synonym: "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H30O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHRSUDSXCMQTMA-UWKORSIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788

[Term]
id: CHEBI:6888
name: 6alpha-methylprednisolone
synonym: "methylprednisolonum" RELATED INN [ChemIDplus:]
synonym: "Solomet" RELATED BRAND_NAME [DrugBank:]
synonym: "Methylprednisolon" RELATED [ChEBI:]
synonym: "Urbason" RELATED BRAND_NAME [DrugBank:]
synonym: "Medrone" RELATED BRAND_NAME [DrugBank:]
synonym: "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione" RELATED [ChemIDplus:]
synonym: "Medrol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Medrate" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Delta(1)-6alpha-methylhydrocortisone" RELATED [NIST Chemistry WebBook:]
synonym: "1-dehydro-6alpha-methylhydrocortisone" RELATED [ChemIDplus:]
synonym: "methylprednisolone" RELATED INN [KEGG DRUG:]
synonym: "metilprednisolona" RELATED INN [ChemIDplus:]
synonym: "11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50366

[Term]
id: CHEBI:6889
name: methylprednisolone acetate
def: "A 6alpha-methylprednisolone compound with an acetyl group attached to the 21-hydroxy function." []
synonym: "Depo-medrol" RELATED [ChemIDplus:]
synonym: "Methylprednisolone acetate" EXACT [KEGG COMPOUND:]
synonym: "Methylprednisolone 21-acetate" RELATED [ChemIDplus:]
synonym: "6alpha-Methylprednisolone 21-acetate" RELATED [KEGG COMPOUND:]
synonym: "11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [KEGG COMPOUND:]
synonym: "M-Predrol" RELATED [KEGG COMPOUND:]
synonym: "Depo-Methylprednisolone acetate" RELATED [ChemIDplus:]
synonym: "(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylprednisolone acetate" EXACT [ChemIDplus:]
synonym: "6alpha-Methylprednisolone acetate" RELATED [ChemIDplus:]
synonym: "C24H32O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLBHSZGDDKCEHR-LFYFAGGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:35342
is_a: CHEBI:35346
is_a: CHEBI:50366
is_a: CHEBI:24261

[Term]
id: CHEBI:53776
name: alclometasone
def: "A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position." []
synonym: "Aclometasone" RELATED [ChemIDplus:]
synonym: "7alpha-Chloro-16alpha-methylprednisolone" RELATED [ChemIDplus:]
synonym: "(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "alclometasone" RELATED INN [KEGG DRUG:]
synonym: "C22H29ClO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJXOGVLKCZQRDN-PHCHRAKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:35342
is_a: CHEBI:35344
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:24261

[Term]
id: CHEBI:31184
name: alclometasone dipropionate
def: "A prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions." []
synonym: "(7alpha,11beta,16alpha)-7-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alclometasone dipropionate" EXACT [KEGG DRUG:]
synonym: "C28H37ClO7" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHCCTTVDRAMEH-DUUJBDRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:24261
is_a: CHEBI:47880

[Term]
id: CHEBI:6970
name: mometasone
def: "A 17alpha-hydroxy steroid that has formula C22H28Cl2O4." []
synonym: "mometasonum" RELATED INN [ChemIDplus:]
synonym: "(+)-Mometasone" RELATED [ChemIDplus:]
synonym: "mometasone" RELATED INN [ChemIDplus:]
synonym: "mometasona" RELATED INN [ChemIDplus:]
synonym: "9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mometasone" EXACT [KEGG COMPOUND:]
synonym: "C22H28Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36683

[Term]
id: CHEBI:47564
name: mometasone furoate
def: "A 2-furoate ester that has formula C27H30Cl2O6." []
synonym: "9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mometasone 17-furoate" RELATED [ChEBI:]
synonym: "MOMETASONE FUROATE" EXACT [PDBeChem:]
synonym: "C27H30Cl2O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOFMFGQZHJDGCX-ZULDAHANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50856

[Term]
id: CHEBI:59418
name: 15beta-hydroxyprogesterone
def: "Progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group." []
synonym: "15beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H30O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEWIUXKKQXGQRR-XCEZYFHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38090
is_a: CHEBI:47909
is_a: CHEBI:36885

[Term]
id: CHEBI:62022
name: 3-(progesterone-4-yl)thiopropionic acid
def: "A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position." []
synonym: "4-(2-carboxyethylthio)progesterone" RELATED [ChEBI:]
synonym: "4-(2'-carboxyethylthio)-4-pregnene-3,20-dione" RELATED [ChEBI:]
synonym: "3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(pregn-4-ene-3,20-dione-4-yl)thiopropanoic acid" RELATED [ChEBI:]
synonym: "3-(progesterone-4-yl)thiopropanoic acid" RELATED [ChEBI:]
synonym: "C24H34O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTJOSAPWTKBFKW-YDUFECBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:47891
is_a: CHEBI:62027

[Term]
id: CHEBI:62024
name: 6-\{3-[(progesterone-4-yl)thiopropionyl]amino\}hexanoic acid
def: "A steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur." []
synonym: "6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]amino}hexanoic acid" RELATED [ChEBI:]
synonym: "6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]amino}hexanoic acid" RELATED [ChEBI:]
synonym: "6-{3-[(progesterone-4-yl)thiopropanoyl]amino}hexanoic acid" RELATED [ChEBI:]
synonym: "6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H45NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H45NO5S/c1-19(32)21-10-11-22-20-8-9-24-28(37-18-14-26(34)31-17-6-4-5-7-27(35)36)25(33)13-16-30(24,3)23(20)12-15-29(21,22)2/h20-23H,4-18H2,1-3H3,(H,31,34)(H,35,36)/t20-,21+,22-,23-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTYZSQJQMYZWSD-AOPJIFPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:62027

[Term]
id: CHEBI:62025
name: 6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoic acid
def: "A steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur." []
synonym: "6-{[6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:]
synonym: "6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:]
synonym: "6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid" RELATED [ChEBI:]
synonym: "C36H56N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOHRZHUXQCKVEO-WNAGJTSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:47891
is_a: CHEBI:62027

[Term]
id: CHEBI:62026
name: 2,5-dioxo-1-pyrrolidinyl 6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoate
def: "A steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur." []
synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:]
synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:]
synonym: "2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate" RELATED [ChEBI:]
synonym: "6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}hexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H59N3O8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h27-30H,4-25H2,1-3H3,(H,41,46)(H,42,47)/t27-,28+,29-,30-,39+,40+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNLGAWHPZFZIKL-IZFKZPRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:62027

[Term]
id: CHEBI:62042
name: progesterone 3-O-(carboxymethyl)oxime
def: "An oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position." []
synonym: "progesterone 3-carboxymethyloxime" RELATED [ChEBI:]
synonym: "P4-3-CMO" RELATED [ChEBI:]
synonym: "P4 3-carboxymethyloxime" RELATED [ChEBI:]
synonym: "{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H33NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPELYUTTZHLIAZ-CSPZMSETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816
is_a: CHEBI:36885
is_a: CHEBI:25384

[Term]
id: CHEBI:62110
name: 17-hydroxyprogesterone 3-O-(carboxymethyl)oxime
def: "An oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position." []
synonym: "{[(17-hydroxy-20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "P4-3-CMO-17-ol" RELATED [ChEBI:]
synonym: "progesterone-17-ol-3-carboxymethyloxime" RELATED [ChEBI:]
synonym: "progesterone-17-ol-3-CMO" RELATED [ChEBI:]
synonym: "C23H33NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O)=NOCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMRMMCZURGCYED-JZTHCNPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36885
is_a: CHEBI:36816
is_a: CHEBI:35342

[Term]
id: CHEBI:62023
name: 3-(progesterone-7alpha-yl)thiopropionic acid
def: "A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position." []
synonym: "3-(pregn-4-ene-3,20-dione-7alpha-yl)thiopropanoic acid" RELATED [ChEBI:]
synonym: "3-{[(7alpha)-3,20-dioxopregn-4-en-7-yl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "P4-7alpha-CET" RELATED [ChEBI:]
synonym: "7-(Carboxyethylthio)progesterone" RELATED [ChemIDplus:]
synonym: "7alpha-(carboxyethylthio)progesterone" RELATED [ChEBI:]
synonym: "7alpha-CET-P4" RELATED [ChEBI:]
synonym: "7alpha-(carboxyethylthio)-P4" RELATED [ChEBI:]
synonym: "C24H34O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOJZZBMFGDYFER-WTBIUSKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:62027

[Term]
id: CHEBI:49269
name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid
def: "A 12alpha-hydroxy steroid that has formula C24H36O5." []
synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate" RELATED [KEGG COMPOUND:]
synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid" RELATED [ChEBI:]
synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:47909
relationship: is_conjugate_acid_of CHEBI:58803

[Term]
id: CHEBI:49270
name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid
def: "A 12alpha-hydroxy steroid that has formula C24H34O4." []
synonym: "12alpha-Hydroxy-3-oxochola-4,6-dienoate" RELATED [KEGG COMPOUND:]
synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12alpha-hydroxy-3-oxochola-4,6-dienoic acid" RELATED [ChEBI:]
synonym: "C24H34O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJVAMCYXFUWMLS-QUPGBHKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36846
relationship: is_conjugate_acid_of CHEBI:58804

[Term]
id: CHEBI:31441
name: fluticasone propionate
def: "A corticosteroid that has formula C25H31F3O5S." []
synonym: "Cutivate" RELATED BRAND_NAME [DrugBank:]
synonym: "Fluticasone propionate" EXACT [KEGG COMPOUND:]
synonym: "6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H31F3O5S" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMWTYOKRWGGJOA-CENSZEJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50858
is_a: CHEBI:47880
is_a: CHEBI:47909
is_a: CHEBI:35346
is_a: CHEBI:37143
is_a: CHEBI:36243
relationship: has_parent_hydride CHEBI:35509

[Term]
id: CHEBI:5120
name: fluoxymesterone
def: "An anabolic androgenic steroid that has formula C20H29FO3." []
synonym: "fluoxymesterone" RELATED INN [ChemIDplus:]
synonym: "fluoxymesterone" RELATED INN [ChEBI:]
synonym: "fluoxymesteronum" RELATED INN [ChEBI:]
synonym: "17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone" RELATED [ChemIDplus:]
synonym: "9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:]
synonym: "fluoximesterona" RELATED INN [ChEBI:]
synonym: "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one" RELATED [ChemIDplus:]
synonym: "9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-" RELATED [ChemIDplus:]
synonym: "9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone" RELATED [ChemIDplus:]
synonym: "C20H29FO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLRFCQOZQXIBAB-RBZZARIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50786
is_a: CHEBI:35343
is_a: CHEBI:35346
is_a: CHEBI:50830
is_a: CHEBI:47909

[Term]
id: CHEBI:205919
name: clobetasol
alt_id: CHEBI:282071
def: "16beta-Methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis." []
synonym: "(11beta,16beta)-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "clobetasol" RELATED INN [ChemIDplus:]
synonym: "clobetasolum" RELATED INN [ChemIDplus:]
synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCSHDIVRCWTZOX-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:24261

[Term]
id: CHEBI:31414
name: clobetasol propionate
alt_id: CHEBI:205078
alt_id: CHEBI:282070
def: "The 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis." []
synonym: "21-chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "clobetasol 17-propionate" RELATED [ChemIDplus:]
synonym: "clobetasol 17-propanoate" RELATED [ChEBI:]
synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate" RELATED [ChemIDplus:]
synonym: "C25H32ClFO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBGUOGMQLZIXBE-XGQKBEPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:24261

[Term]
id: CHEBI:59582
name: clocortolone
def: "16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders." []
synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione" RELATED [ChEBI:]
synonym: "9-chloro-6alpha-fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione" RELATED [ChEBI:]
synonym: "clocortolona" RELATED INN [ChemIDplus:]
synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "clocortolonum" RELATED INN [ChemIDplus:]
synonym: "clocortolone" RELATED INN [ChemIDplus:]
synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMTMADLUXIRMGX-RFPWEZLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:24261
is_a: CHEBI:35346
is_a: CHEBI:35344

[Term]
id: CHEBI:59583
name: clocortolone pivalate
def: "The 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders." []
synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-pivalate" RELATED [ChemIDplus:]
synonym: "clocortolone 21-pivalate" RELATED [ChemIDplus:]
synonym: "9-chloro-6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H36ClFO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXYZQZLHAIHKKY-GSTUPEFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:24261
is_a: CHEBI:35346
is_a: CHEBI:50784

[Term]
id: CHEBI:204734
name: desonide
def: "Triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders." []
synonym: "11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "desonida" RELATED INN [ChemIDplus:]
synonym: "11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "desonide" RELATED INN [ChemIDplus:]
synonym: "16alpha,17alpha-isopropylidenedioxyprednisolone" RELATED [ChEBI:]
synonym: "11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "desonidum" RELATED INN [ChemIDplus:]
synonym: "(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha-hydroxyprednisole-16,17-acetonide" RELATED [ChemIDplus:]
synonym: "16alpha-hydroxyprednisolone-16alpha,17-acetonide" RELATED [ChEBI:]
synonym: "desfluorotriamcinolone acetonide" RELATED [ChEBI:]
synonym: "C24H32O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBGKWQHBNHJJPZ-LECWWXJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:50858

[Term]
id: CHEBI:691037
name: desoximetasone
def: "Dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis." []
synonym: "9-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "desoximetasone" RELATED INN [ChemIDplus:]
synonym: "desoximetasonum" RELATED INN [ChemIDplus:]
synonym: "9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone" RELATED [ChEBI:]
synonym: "desoximetasona" RELATED INN [ChemIDplus:]
synonym: "(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "desoxymethasone" RELATED [ChEBI:]
synonym: "C22H29FO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWVSBHGCDBMOOT-IIEHVVJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:37143
is_a: CHEBI:24261

[Term]
id: CHEBI:31483
name: diflorasone diacetate
def: "The 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders." []
synonym: "(6alpha,11beta,16beta)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate" RELATED [ChEBI:]
synonym: "diflorasone 17,21-diacetate" RELATED [ChEBI:]
synonym: "6alpha,9-difluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-diacetate" RELATED [ChemIDplus:]
synonym: "diflorasone di(acetate)" RELATED [ChemIDplus:]
synonym: "C26H32F2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOBLHFUVNSFZPJ-JOYXJVLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346
is_a: CHEBI:47909
is_a: CHEBI:37143
is_a: CHEBI:24261
is_a: CHEBI:36885
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:50830

[Term]
id: CHEBI:59750
name: diflorasone
def: "The 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders." []
synonym: "diflorasona" RELATED INN [ChemIDplus:]
synonym: "(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:]
synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "diflorasone" RELATED INN [ChemIDplus:]
synonym: "diflorasonum" RELATED INN [ChemIDplus:]
synonym: "C22H28F2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXURHACBFYSXBI-XHIJKXOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:35346
is_a: CHEBI:36885
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35342
is_a: CHEBI:50830
is_a: CHEBI:24261
is_a: CHEBI:35344

[Term]
id: CHEBI:31527
name: dydrogesterone
def: "A 3-oxo Delta(4)-steroid that has formula C21H28O2." []
synonym: "didrogesterona" RELATED INN [ChEBI:]
synonym: "dydrogesterone" RELATED INN [ChEBI:]
synonym: "dydrogesterone" RELATED INN [ChEBI:]
synonym: "9beta,10alpha-pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "10alpha-Isopregnenone" RELATED [ChemIDplus:]
synonym: "Retro-6-dehydroprogesterone" RELATED [ChemIDplus:]
synonym: "Hydrogesterone" RELATED [DrugBank:]
synonym: "dydrogesteronum" RELATED INN [ChEBI:]
synonym: "Hydrogestrone" RELATED [DrugBank:]
synonym: "Isopregnenone" RELATED [DrugBank:]
synonym: "delta(sup 6)-Retroprogesterone" RELATED [ChemIDplus:]
synonym: "delta(6)-Retroprogesterone" RELATED [ChemIDplus:]
synonym: "6-Dehydro-retro-progesterone" RELATED [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGMOKGBVKVMRFX-HQZYFCCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:47909
is_a: CHEBI:36885

[Term]
id: CHEBI:50838
name: drospirenone
def: "A steroid lactone that has formula C24H30O3." []
synonym: "drospirenone" RELATED INN [ChEBI:]
synonym: "1,2-Dihydrospirorenone" RELATED [ChemIDplus:]
synonym: "drospirenona" RELATED INN [ChEBI:]
synonym: "drospirenonum" RELATED INN [ChEBI:]
synonym: "Dehydrospirorenone" RELATED [ChemIDplus:]
synonym: "3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "drospirenone" RELATED INN [ChEBI:]
synonym: "6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" RELATED [ChemIDplus:]
synonym: "C24H30O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=METQSPRSQINEEU-HXCATZOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766
is_a: CHEBI:47788
is_a: CHEBI:47909

[Term]
id: CHEBI:6715
name: medroxyprogesterone
def: "A 17alpha-hydroxy steroid that has formula C22H32O3." []
synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone" RELATED [ChemIDplus:]
synonym: "17alpha-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:]
synonym: "medroxyprogesterone" RELATED INN [ChEBI:]
synonym: "medroxiprogesterona" RELATED INN [ChemIDplus:]
synonym: "(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione" RELATED [ChemIDplus:]
synonym: "Medroxyprogesteron" RELATED [ChemIDplus:]
synonym: "medroxyprogesteronum" RELATED INN [ChemIDplus:]
synonym: "17-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:]
synonym: "medroxyprogesterone" RELATED INN [ChemIDplus:]
synonym: "C22H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:35342

[Term]
id: CHEBI:6716
name: medroxyprogesterone acetate
def: "A steroid ester that has formula C24H34O4." []
synonym: "Metigestrona" RELATED [ChemIDplus:]
synonym: "Medroxyprogesterone acetate" EXACT [KEGG COMPOUND:]
synonym: "6-alpha-Methyl-17-alpha-acetoxyprogesterone" RELATED [KEGG COMPOUND:]
synonym: "Methylacetoxyprogesterone" RELATED [ChemIDplus:]
synonym: "Medroxyprogesterone 17-acetate" RELATED [ChemIDplus:]
synonym: "(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "17-Acetoxy-6alpha-methylprogesterone" RELATED [ChemIDplus:]
synonym: "6alpha-Methyl-17-acetoxy progesterone" RELATED [ChemIDplus:]
synonym: "17alpha-Hydroxy-6alpha-methylprogesterone acetate" RELATED [ChemIDplus:]
synonym: "6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate" RELATED [KEGG COMPOUND:]
synonym: "(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate" RELATED [ChemIDplus:]
synonym: "Medroxyacetate progesterone" RELATED [ChemIDplus:]
synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone acetate" RELATED [ChemIDplus:]
synonym: "C24H34O4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSGAAPLEWMOORI-PEINSRQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:6722
name: megestrol
def: "A 17alpha-hydroxy steroid that has formula C22H30O3." []
synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "Megestrol" EXACT [KEGG COMPOUND:]
synonym: "megestrolum" RELATED INN [ChEBI:]
synonym: "megestrol" RELATED INN [ChEBI:]
synonym: "17-hydroxypregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "megestrol" RELATED INN [ChEBI:]
synonym: "C22H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47788
is_a: CHEBI:35342
is_a: CHEBI:47909

[Term]
id: CHEBI:6723
name: megestrol acetate
def: "A steroid ester that has formula C24H32O4." []
synonym: "6-Methyl-6-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:]
synonym: "6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:]
synonym: "Megestil" RELATED BRAND_NAME [DrugBank:]
synonym: "Megestin" RELATED BRAND_NAME [DrugBank:]
synonym: "17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate" RELATED [ChemIDplus:]
synonym: "17alpha-Acetoxy-6-dehydro-6-methylprogesterone" RELATED [ChemIDplus:]
synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate" RELATED [ChemIDplus:]
synonym: "6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate" RELATED [ChemIDplus:]
synonym: "17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate" RELATED [ChemIDplus:]
synonym: "6-Dehydro-6-methyl-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:]
synonym: "3,20-dioxopregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Megace" RELATED BRAND_NAME [DrugBank:]
synonym: "Maygace" RELATED BRAND_NAME [DrugBank:]
synonym: "Megestat" RELATED BRAND_NAME [DrugBank:]
synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(OC(C)=O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URXWVWVPMJSAJD-KOORYGTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:6443
name: levonorgestrel
def: "A 17beta-hydroxy steroid that has formula C21H28O2." []
synonym: "levonorgestrel" RELATED INN [ChemIDplus:]
synonym: "Mirena" RELATED BRAND_NAME [DrugBank:]
synonym: "Microval" RELATED BRAND_NAME [DrugBank:]
synonym: "13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one" RELATED [ChemIDplus:]
synonym: "17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one" RELATED [ChemIDplus:]
synonym: "17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-Ethynyl-18-homo-19-nortestosterone" RELATED [ChemIDplus:]
synonym: "18-Methyl-17-alpha-ethynyl-19-nortestosterone" RELATED [ChemIDplus:]
synonym: "levonorgestrelum" RELATED INN [ChEBI:]
synonym: "13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one" RELATED [ChemIDplus:]
synonym: "Plan B" RELATED BRAND_NAME [DrugBank:]
synonym: "17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol" RELATED [ChemIDplus:]
synonym: "18-Methylnorethisterone" RELATED [ChemIDplus:]
synonym: "levonorgestrel" RELATED INN [ChEBI:]
synonym: "Microluton" RELATED BRAND_NAME [DrugBank:]
synonym: "Microlut" RELATED BRAND_NAME [ChEBI:]
synonym: "NorLevo" RELATED BRAND_NAME [DrugBank:]
synonym: "17-alpha-Ethynyl-13-ethyl-19-nortestosterone" RELATED [ChemIDplus:]
synonym: "17-Ethynyl-18-methyl-19-nortestosterone" RELATED [ChemIDplus:]
synonym: "Jadelle" RELATED BRAND_NAME [DrugBank:]
synonym: "Levonelle" RELATED BRAND_NAME [DrugBank:]
synonym: "Levonorgestrel" EXACT [KEGG COMPOUND:]
synonym: "Levonova" RELATED BRAND_NAME [DrugBank:]
synonym: "Postinor" RELATED BRAND_NAME [DrugBank:]
synonym: "(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one" RELATED [ChemIDplus:]
synonym: "17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:]
synonym: "d(-)-Norgestrel" RELATED [ChEBI:]
synonym: "13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one" RELATED [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:47909

[Term]
id: CHEBI:50743
name: cyproterone acetate
alt_id: CHEBI:47297
alt_id: CHEBI:31451
alt_id: CHEBI:336019
def: "A 3-oxo Delta(4)-steroid that has formula C24H29ClO4." []
synonym: "Cyproterone 17-O-acetate" RELATED [ChemIDplus:]
synonym: "6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYPROTERONE ACETATE" EXACT [PDBeChem:]
synonym: "(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate" RELATED [PDBeChem:]
synonym: "acetic acid (8R,9S,10S,13S,14S,17R)-17-acetyl-6-(S)-chloro-10,13-dimethyl-3-(R)-oxo-1,2,3,8,9,10,11,12,13,14,15,16,17,20-tetradecahydro-cyclopropa[1,2]cyclopenta[a]phenanthren-17-yl ester" RELATED [ChEMBL:]
synonym: "C24H29ClO4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWFYSQMTEOIJJG-FDTZYFLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47788
is_a: CHEBI:47909

[Term]
id: CHEBI:50777
name: etonogestrel
def: "A 17beta-hydroxy steroid that has formula C22H28O2." []
synonym: "3-Ketodesogestrel" RELATED [ChemIDplus:]
synonym: "etonogestrelum" RELATED INN [ChEBI:]
synonym: "17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "etonogestrel" RELATED INN [IUPAC:]
synonym: "etonogestrel" RELATED INN [ChEBI:]
synonym: "3-Oxodesogestrel" RELATED [ChemIDplus:]
synonym: "Implanon" RELATED BRAND_NAME [DrugBank:]
synonym: "C22H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:35343
is_a: CHEBI:47909

[Term]
id: CHEBI:4953
name: exemestane
def: "Androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group.a selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer." []
synonym: "exemestane" RELATED INN [ChemIDplus:]
synonym: "6-methylideneandrosta-1,4-diene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "exemestanum" RELATED INN [ChemIDplus:]
synonym: "6-methyleneandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:]
synonym: "Exemestane" EXACT [KEGG COMPOUND:]
synonym: "exemestano" RELATED INN [ChemIDplus:]
synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:19168
relationship: has_parent_hydride CHEBI:35509

[Term]
id: CHEBI:62044
name: (20R)-20-(carboxymethyl)oxypregn-4-en-3-one
def: "A steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function." []
synonym: "(20R)-20-hydroxypregn-4-en-3-one carboxymethyl ether" RELATED [ChEBI:]
synonym: "{[(20R)-3-oxopregn-4-en-20-yl]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUKWZNZHAKAFNU-LBPUPLFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:47891

[Term]
id: CHEBI:62045
name: (20S)-20-(carboxymethyl)oxypregn-4-en-3-one
def: "A steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function." []
synonym: "(20S)-20-hydroxypregn-4-en-3-one carboxymethyl ether" RELATED [ChEBI:]
synonym: "{[(20S)-3-oxopregn-4-en-20-yl]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUKWZNZHAKAFNU-ATUDNIAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
is_a: CHEBI:47909

[Term]
id: CHEBI:62112
name: 11-deoxycorticosterone-21-hemisuccinate
def: "A dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone." []
synonym: "4-[(3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycorticosterone-21-hemisuccinate" RELATED [ChEBI:]
synonym: "21-hydroxyprogesterone 21-(hydrogen succinate)" RELATED [ChEBI:]
synonym: "21-hydroxyprogesterone 21-hemisuccinate" RELATED [ChEBI:]
synonym: "P4-21-HS" RELATED [ChEBI:]
synonym: "4-(progesteron-21-yloxy)-4-oxobutanoic acid" RELATED [ChEBI:]
synonym: "21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)" RELATED [ChemIDplus:]
synonym: "succinic acid mono-(3,20-dioxo-pregn-4-en-21-yl ester)" RELATED [ChEBI:]
synonym: "C25H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYWICJWKZPXJSA-PQWRYPMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:36244
is_a: CHEBI:47880

[Term]
id: CHEBI:16973
name: 11-deoxycorticosterone
alt_id: CHEBI:11314
alt_id: CHEBI:19123
alt_id: CHEBI:713
alt_id: CHEBI:39642
def: "A mineralocorticoid that has formula C21H30O3." []
synonym: "21-hydroxyprogesterone" RELATED [ChemIDplus:]
synonym: "Kendall's desoxy compound B" RELATED [ChemIDplus:]
synonym: "Reichstein's substance Q" RELATED [NIST Chemistry WebBook:]
synonym: "4-pregnen-21-ol-3,20-dione" RELATED [ChemIDplus:]
synonym: "desoxycortone" RELATED [ChemIDplus:]
synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxycorticosterone" RELATED [KEGG COMPOUND:]
synonym: "DOC" RELATED [KEGG COMPOUND:]
synonym: "11-Deoxycorticosterone" EXACT [KEGG COMPOUND:]
synonym: "21-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "Cortexone" RELATED [KEGG COMPOUND:]
synonym: "DESOXYCORTICOSTERONE" RELATED [PDBeChem:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25354
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:35344

[Term]
id: CHEBI:62116
name: 6beta-hydroxyprogesterone hemisuccinate
def: "A dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone." []
synonym: "progesterone 6-hemisuccinate" RELATED [ChemIDplus:]
synonym: "(6beta)-6-(3-carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "6beta-hydroxyprogesterone 6-(hydrogen succinate)" RELATED [ChEBI:]
synonym: "4-{[(6beta)-3,20-dioxopregn-4-en-6-yl]oxy}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6beta-hydroxyhemisuccinate-progesterone" RELATED [ChemIDplus:]
synonym: "P4-6beta-HS" RELATED [ChEBI:]
synonym: "C25H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYQJIYPYLWZOPR-BTGMICCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:47880

[Term]
id: CHEBI:62117
name: 6beta-hydroxyprogesterone
def: "A 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group." []
synonym: "6beta-hydroxy-4-pregnen-3,20-dione" RELATED [ChEBI:]
synonym: "3,20-dioxopregn-4-en-6beta-ol" RELATED [ChEBI:]
synonym: "(6beta)-6-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6beta-hydroxy-4-pregnene-3,20-dione" RELATED [ChEBI:]
synonym: "6beta-hydroxydeoxycorticosterone" RELATED [ChEBI:]
synonym: "C21H30O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWCLWZOSAFOXFL-CXICGXRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:36851

[Term]
id: CHEBI:36726
name: 17,20-dihydroxypregn-4-en-3-one
def: "A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions." []
synonym: "17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H32O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-JAKCRWNRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:61313
is_a: CHEBI:47909
is_a: CHEBI:35342
is_a: CHEBI:36854

[Term]
id: CHEBI:36723
name: (20R)-17,20-dihydroxypregn-4-en-3-one
def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." []
synonym: "(20R)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,20beta-dihydroxypregn-4-en-3-one" RELATED [ChemIDplus:]
synonym: "17alpha-hydroxy-20beta-dihydroprogesterone" RELATED [ChemIDplus:]
synonym: "17-DHP" RELATED [ChemIDplus:]
synonym: "C21H32O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-FSHQYNQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36726

[Term]
id: CHEBI:16418
name: (20S)-17,20-dihydroxypregn-4-en-3-one
alt_id: CHEBI:19169
alt_id: CHEBI:784
alt_id: CHEBI:11337
def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." []
synonym: "(20S)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,20alpha-Dihydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:]
synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36726

[Term]
id: CHEBI:36728
name: 20-hydroxypregn-4-en-3-one
def: "A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20." []
synonym: "20-hydroxy-4-pregnen-3-one" RELATED [ChEBI:]
synonym: "20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-dihydroprogesterone" RELATED [ChEBI:]
synonym: "C21H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-HWSYHKBZSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:61313
is_a: CHEBI:47909
is_a: CHEBI:36854

[Term]
id: CHEBI:28453
name: (20S)-20-hydroxypregn-4-en-3-one
alt_id: CHEBI:1295
alt_id: CHEBI:387
alt_id: CHEBI:19800
def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." []
synonym: "20alpha-dihydroprogesterone" RELATED [ChEBI:]
synonym: "(20S)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroprogesterone" RELATED [ChemIDplus:]
synonym: "20alpha-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:]
synonym: "20alpha-Hydroxy-4-pregnen-3-one" RELATED [KEGG COMPOUND:]
synonym: "20alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:]
synonym: "(S)-20-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:]
synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-RXRZZTMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36728

[Term]
id: CHEBI:36729
name: (20R)-20-hydroxypregn-4-en-3-one
def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." []
synonym: "20beta-dihydroprogesterone" RELATED [ChEBI:]
synonym: "20beta-hydroxy-4-pregnen-3-one" RELATED [ChEBI:]
synonym: "(20R)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20beta-hydroxypregn-4-en-3-one" RELATED [ChEBI:]
synonym: "C21H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-SJOKZOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36728

[Term]
id: CHEBI:49320
name: algestone acetonide
def: "A cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone." []
synonym: "16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha,17alpha-Isopropylidenedioxyprogesterone" RELATED [ChemIDplus:]
synonym: "Alphasone acetonide" RELATED [ChemIDplus:]
synonym: "16alpha,17-(Isopropylidenedioxy)progesterone" RELATED [ChemIDplus:]
synonym: "C24H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSWBQIAZNGURQV-WTBIUSKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:59779

[Term]
id: CHEBI:34168
name: 16alpha,17alpha-dihydroxyprogesterone acetophenide
def: "A 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone." []
synonym: "16alpha,17alpha-Dihydroxyprogesterone acetophenide" EXACT [KEGG COMPOUND:]
synonym: "16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHBKIEXBQNRDNL-BXXPAUNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47909
is_a: CHEBI:36885
is_a: CHEBI:59779

[Term]
id: CHEBI:49327
name: algestone acetophenide
alt_id: CHEBI:49321
def: "A 16alpha,17alpha-dihydroxyprogesterone acetophenide that has formula C29H36O4." []
synonym: "16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alphasone acetophenide" RELATED [ChemIDplus:]
synonym: "Deladroxone" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C29H36O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHBKIEXBQNRDNL-FVCOMRFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34168

[Term]
id: CHEBI:20096
name: 3-dehydrosphingosine
def: "A sphingoid that is the 3-keto analogue of sphingosine." []
synonym: "(2S,4E)-2-amino-1-hydroxyoctadec-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ketosphingosine" RELATED [KEGG COMPOUND:]
synonym: "C18H35NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWTPJNGTEYZXFV-ZWKQNVPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22478
is_a: CHEBI:51689
is_a: CHEBI:55380
is_a: CHEBI:35785

[Term]
id: CHEBI:51723
name: ynone
def: "An alpha,beta-unsaturated ketone of general formula R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." []
synonym: "ynones" RELATED [ChEBI:]
synonym: "[*]C#CC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:51721

[Term]
id: CHEBI:3369
name: capillin
def: "A ynone that has formula C12H8O." []
synonym: "1-phenylhexa-2,4-diyn-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Capillin" EXACT [KEGG COMPOUND:]
synonym: "2,4-Hexadiynophenone" RELATED [ChemIDplus:]
synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC#CC#CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAZOKRUZEQERLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51723

[Term]
id: CHEBI:51731
name: 4-phenylbut-3-yn-2-one
def: "A ynone that has formula C10H8O." []
synonym: "4-phenylbut-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phenyl-1-butyn-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)C#Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPEUQDJSUFHFQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51723

[Term]
id: CHEBI:53533
name: (E,E)-2-methyl-6-oxohepta-2,4-dienol
def: "The 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one." []
synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C=C(/C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZHVRQOHHDVSOA-HJIKTHEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51721
is_a: CHEBI:51867
is_a: CHEBI:15734

[Term]
id: CHEBI:51838
name: haloketone
def: "A ketone containing a halo group." []
synonym: "halogenoketone" RELATED [ChEBI:]
synonym: "haloketones" RELATED [ChEBI:]
synonym: "halogenoketones" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:36684

[Term]
id: CHEBI:51839
name: alpha-haloketone
def: "A haloketone in which the halogen and oxo substituents are on adjacent carbon atoms." []
synonym: "alpha-haloketones" RELATED [ChEBI:]
synonym: "alpha-halogenoketone" RELATED [ChEBI:]
synonym: "alpha-halogenoketones" RELATED [ChEBI:]
is_a: CHEBI:51838

[Term]
id: CHEBI:51841
name: alpha-chloroketone
def: "A chloroketone in which the chlorine and oxo substituents are on adjacent carbon atoms." []
synonym: "alpha-chloroketones" RELATED [ChEBI:]
is_a: CHEBI:51840
is_a: CHEBI:51839

[Term]
id: CHEBI:51844
name: 2-chloro-3',4'-dihydroxyacetophenone
def: "An alpha-chloroketone that has formula C8H7ClO3." []
synonym: "2-chloro-1-(3,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloromethyl 3,4-dihydroxyphenyl ketone" RELATED [ChEBI:]
synonym: "C8H7ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(cc1O)C(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWTJEJCZJFZKEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51841
is_a: CHEBI:22187

[Term]
id: CHEBI:47220
name: chloroacetone
def: "An alpha-chloroketone that has formula C3H5ClO." []
synonym: "1-Chloro-2-ketopropane" RELATED [ChemIDplus:]
synonym: "alpha-Chloroacetone" RELATED [NIST Chemistry WebBook:]
synonym: "Monochloroacetone" RELATED [ChemIDplus:]
synonym: "CHLOROACETONE" EXACT [PDBeChem:]
synonym: "1-Chloro-2-propanone" RELATED [ChemIDplus:]
synonym: "1-chloropropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetonyl chloride" RELATED [ChemIDplus:]
synonym: "Chloromethyl methyl ketone" RELATED [ChemIDplus:]
synonym: "Chloropropanone" RELATED [ChemIDplus:]
synonym: "3-Chloro-2-propanone" RELATED [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51841

[Term]
id: CHEBI:9642
name: N-tosyl-L-phenylalanyl chloromethyl ketone
def: "The N-tosyl derivative of L-phenylalanyl chloromethyl ketone." []
synonym: "L-1-Tosylamido-2-phenylethyl chloromethyl ketone" RELATED [ChemIDplus:]
synonym: "l-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamide" RELATED [ChemIDplus:]
synonym: "N-Tosyl-L-phenylalanyl chloromethyl ketone" EXACT [KEGG COMPOUND:]
synonym: "Tos-Phe-CH2Cl" RELATED [KEGG COMPOUND:]
synonym: "TPCK" RELATED [KEGG COMPOUND:]
synonym: "Tosylphenylalanyl chloromethyl ketone" RELATED [ChemIDplus:]
synonym: "N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Tosyl-L-phenylalanine chloromethyl ketone" RELATED [ChemIDplus:]
synonym: "C17H18ClNO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQUQNUAYKLCRME-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47220
is_a: CHEBI:35358

[Term]
id: CHEBI:51843
name: alpha-bromoketone
def: "A bromoketone in which the bromine and oxo substituents are on adjacent carbon atoms." []
synonym: "alpha-bromoketones" RELATED [ChEBI:]
is_a: CHEBI:51842
is_a: CHEBI:51839

[Term]
id: CHEBI:51845
name: bromoacetone
def: "An alpha-bromoketone that has formula C3H5BrO." []
synonym: "1-Bromo-2-propanone" RELATED [ChemIDplus:]
synonym: "Acetonyl bromide" RELATED [ChemIDplus:]
synonym: "Monobromoacetone" RELATED [ChemIDplus:]
synonym: "1-bromopropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromomethyl methyl ketone" RELATED [ChemIDplus:]
synonym: "alpha-Bromoacetone" RELATED [NIST Chemistry WebBook:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQFAIAKCILWQPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51843

[Term]
id: CHEBI:51846
name: phenacyl bromide
def: "An alpha-bromoketone that has formula C8H7BrO." []
synonym: "omega-Bromoacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Bromoacetophenone" RELATED [ChemIDplus:]
synonym: "alpha-Bromoacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "Bromomethyl phenyl ketone" RELATED [ChemIDplus:]
synonym: "2-bromo-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7BrO" RELATED FORMULA [ChemIDplus:]
synonym: "BrCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIGACIXOYTUXAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51843
is_a: CHEBI:22187

[Term]
id: CHEBI:51840
name: chloroketone
def: "A ketone containing a chloro substituent." []
synonym: "chloroketones" RELATED [ChEBI:]
is_a: CHEBI:51838

[Term]
id: CHEBI:51842
name: bromoketone
def: "A ketone containing a bromo substituent." []
synonym: "bromoketones" RELATED [ChEBI:]
is_a: CHEBI:51838
is_a: CHEBI:37141

[Term]
id: CHEBI:51847
name: ketoester
def: "A compound containing both ketone and ester functionalities." []
synonym: "ketoesters" RELATED [ChEBI:]
synonym: "keto ester" RELATED [ChEBI:]
synonym: "keto-ester" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:35701

[Term]
id: CHEBI:51848
name: alpha-ketoester
def: "A ketoester where the ketone and ester functionalities are on adjacent atoms." []
synonym: "alpha-keto-ester" RELATED [ChEBI:]
synonym: "alpha-keto ester" RELATED [ChEBI:]
synonym: "alpha-ketoesters" RELATED [ChEBI:]
is_a: CHEBI:51847

[Term]
id: CHEBI:51850
name: methyl pyruvate
def: "An alpha-ketoester that has formula C4H6O3." []
synonym: "Methylglyoxylic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "methyl 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 2-oxopropionate" RELATED [ChemIDplus:]
synonym: "Pyruvic acid, methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O3" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWKLZLBVOJRSOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36243
is_a: CHEBI:51848

[Term]
id: CHEBI:16879
name: diethyl 2-methyl-3-oxosuccinate
alt_id: CHEBI:23709
alt_id: CHEBI:4523
alt_id: CHEBI:14141
def: "An alpha-ketoester that has formula C9H14O5." []
synonym: "Diethyl 3-methyl-2-oxosuccinate" RELATED [ChemIDplus:]
synonym: "Ethyl alpha-ethoxalylpropionate" RELATED [ChemIDplus:]
synonym: "diethyl 2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl methyloxobutanedioate" RELATED [ChemIDplus:]
synonym: "Diethyl 2-methyloxosuccinate" RELATED [ChemIDplus:]
synonym: "Diethyl 2-methyl-3-oxosuccinate" EXACT [KEGG COMPOUND:]
synonym: "Diethyl oxalpropionate" RELATED [KEGG COMPOUND:]
synonym: "C9H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C(C)C(=O)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQOCQBJWOCRPQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36181
is_a: CHEBI:51848
is_a: CHEBI:51849

[Term]
id: CHEBI:51849
name: beta-ketoester
def: "A ketoester where the ketone and ester functionalities are separated by a single carbon atom." []
synonym: "beta-keto-ester" RELATED [ChEBI:]
synonym: "beta-ketoesters" RELATED [ChEBI:]
synonym: "beta-keto ester" RELATED [ChEBI:]
is_a: CHEBI:51847

[Term]
id: CHEBI:16079
name: benzyl 2-methyl-3-oxobutanoate
alt_id: CHEBI:3052
alt_id: CHEBI:22741
alt_id: CHEBI:13887
def: "A beta-ketoester that has formula C12H14O3." []
synonym: "benzyl 2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl 2-methyl-3-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C12H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(C)=O)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKNHVWOSKITDKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748
is_a: CHEBI:51849

[Term]
id: CHEBI:51851
name: ketonitrile
def: "A compound containing both ketone and nitrile functionalities." []
synonym: "ketonitriles" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:18379

[Term]
id: CHEBI:51852
name: alpha-ketonitrile
def: "A ketonitrile where the ketone and nitrile functionalities are on adjacent atoms." []
synonym: "alpha-ketonitriles" RELATED [ChEBI:]
is_a: CHEBI:51851

[Term]
id: CHEBI:33187
name: oxomalononitrile
def: "An alpha-ketonitrile that has formula C3N2O." []
synonym: "oxopropanedinitrile" RELATED [NIST Chemistry WebBook:]
synonym: "oxomalononitrile" EXACT [IUPAC:]
synonym: "NC-CO-CN" RELATED [IUPAC:]
synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mesoxalonitrile" RELATED [ChemIDplus:]
synonym: "C3N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3N2O/c4-1-3(6)2-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSGHQDAEHDRLOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:51852

[Term]
id: CHEBI:33189
name: hydrazonomalononitrile
def: "A hydrazone that has formula C3H2N4." []
synonym: "NC-C(=NNH2)-CN" RELATED [IUPAC:]
synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2N4" RELATED FORMULA [ChEBI:]
synonym: "NN=C(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2N4/c4-1-3(2-5)7-6/h6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYVGCXQGEYONIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:38532

[Term]
id: CHEBI:3259
name: CCCP
def: "A hydrazone that has formula C9H5ClN4." []
synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-chlorophenyl)hydrazonomalononitrile" RELATED [ChemIDplus:]
synonym: "carbonylcyanide-3-chlorophenylhydrazone" RELATED [ChemIDplus:]
synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" RELATED [ChemIDplus:]
synonym: "CCCP" EXACT [KEGG COMPOUND:]
synonym: "[(3-chlorophenyl)hydrazono]malononitrile" RELATED [ChemIDplus:]
synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" RELATED [KEGG COMPOUND:]
synonym: "C9H5ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(NN=C(C#N)C#N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGTJLJZQQFGTJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:38532

[Term]
id: CHEBI:51853
name: benzoyl cyanide
def: "An alpha-ketonitrile that has formula C8H5NO." []
synonym: "alpha-Oxobenzeneacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylglyoxylonitrile" RELATED [ChemIDplus:]
synonym: "oxo(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxo(phenyl)acetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-oxo-alpha-tolunitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Benzoyl nitrile" RELATED [ChemIDplus:]
synonym: "C8H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJQBHOAJJGIPRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51852

[Term]
id: CHEBI:51854
name: beta-ketonitrile
synonym: "beta-ketonitriles" RELATED [ChEBI:]
is_a: CHEBI:51851

[Term]
id: CHEBI:51855
name: benzoylacetonitrile
def: "A beta-ketonitrile that has formula C9H7NO." []
synonym: "beta-oxobenzenepropanenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "3-phenyl-3-ketopropionitrile" RELATED [ChemIDplus:]
synonym: "alpha-cyanoacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "omega-cyanoacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "2-cyanoacetophenone" RELATED [ChemIDplus:]
synonym: "3-oxo-3-phenylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-oxohydrocinnamonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "cyanomethyl phenyl ketone" RELATED [ChemIDplus:]
synonym: "phenacyl cyanide" RELATED [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(CC#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJRCIQAMTAINCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51854

[Term]
id: CHEBI:51858
name: 2-(4-fluorophenyl)-3-oxobutyronitrile
def: "A beta-ketonitrile that has formula C10H8FNO." []
synonym: "2-(4-fluorophenyl)acetoacetonitrile" RELATED [ChEBI:]
synonym: "2-(4-fluorophenyl)-3-oxobutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8FNO" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)C(C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BASLPLDKFVWJLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51854

[Term]
id: CHEBI:51867
name: methyl ketone
def: "A ketone of formula RC(=O)CH3 (R =/= H)." []
synonym: "methyl ketones" RELATED [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:5672
name: heptan-2-one
def: "A dialkyl ketone that has formula C7H14O." []
synonym: "butylacetone" RELATED [NIST Chemistry WebBook:]
synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl pentyl ketone" RELATED [ChemIDplus:]
synonym: "Methyl n-amyl ketone" RELATED [KEGG COMPOUND:]
synonym: "n-pentyl methyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Heptanone" RELATED [KEGG COMPOUND:]
synonym: "n-amyl methyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "Heptan-2-one" EXACT [KEGG COMPOUND:]
synonym: "C7H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18044
is_a: CHEBI:51867

[Term]
id: CHEBI:28398
name: butan-2-one
alt_id: CHEBI:6858
alt_id: CHEBI:25249
def: "A four-carbon ketone carrying a single keto- group at position C-2." []
synonym: "meetco" RELATED [UM-BBD:]
synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aethylmethylketon" RELATED [ChemIDplus:]
synonym: "methylethyl ketone" RELATED [ChemIDplus:]
synonym: "butanone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Butanon" RELATED [ChEBI:]
synonym: "methyl ethyl cetone" RELATED [ChEBI:]
synonym: "3-butanone" RELATED [ChemIDplus:]
synonym: "butanone 2" RELATED [NIST Chemistry WebBook:]
synonym: "oxobutane" RELATED [UM-BBD:]
synonym: "methyl acetone" RELATED [ChemIDplus:]
synonym: "methylacetone" RELATED [NIST Chemistry WebBook:]
synonym: "C2H5COCH3" RELATED [NIST Chemistry WebBook:]
synonym: "ethylmethyl ketone" RELATED [ChEBI:]
synonym: "ethyl methyl  cetone" RELATED [ChemIDplus:]
synonym: "ethyl(methyl) ketone" RELATED [ChEBI:]
synonym: "methyl(ethyl) ketone" RELATED [ChEBI:]
synonym: "Methylethylketon" RELATED [ChEBI:]
synonym: "Ethylmethylketon" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl methyl ketone" RELATED [KEGG COMPOUND:]
synonym: "2-Butanone" RELATED [KEGG COMPOUND:]
synonym: "Methyl ethyl ketone" RELATED [KEGG COMPOUND:]
synonym: "MEK" RELATED [KEGG COMPOUND:]
synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18044
is_a: CHEBI:51867

[Term]
id: CHEBI:48058
name: buten-2-one
def: "A methyl ketone that has formula C4H6O." []
synonym: "1-buten-3-one" RELATED [ChemIDplus:]
synonym: "Delta(3)-2-butenone" RELATED [NIST Chemistry WebBook:]
synonym: "CH2=CHCOCH3" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-oxo-alpha-butylene" RELATED [NIST Chemistry WebBook:]
synonym: "acetyl ethylene" RELATED [ChemIDplus:]
synonym: "butenone" RELATED [NIST Chemistry WebBook:]
synonym: "Methylvinylketon" RELATED [ChemIDplus:]
synonym: "methyl vinyl ketone" RELATED [ChemIDplus:]
synonym: "methyl ethenyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "3-buten-2-one" RELATED [ChemIDplus:]
synonym: "vinyl methyl ketone" RELATED [ChemIDplus:]
synonym: "3-butenone-2" RELATED [ChemIDplus:]
synonym: "but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylvinylcetone" RELATED [ChEBI:]
synonym: "methylene acetone" RELATED [ChemIDplus:]
synonym: "2-butenone" RELATED [ChemIDplus:]
synonym: "C4H6O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUSUHKVFWTUUBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867

[Term]
id: CHEBI:48060
name: butyn-2-one
def: "A methyl ketone that has formula C4H4O." []
synonym: "acetylethyne" RELATED [NIST Chemistry WebBook:]
synonym: "1-butyn-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "but-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3COC#CH" RELATED [NIST Chemistry WebBook:]
synonym: "acetylacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "ethynyl methyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "methyl ethynyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867

[Term]
id: CHEBI:27632
name: acetophenone
alt_id: CHEBI:22186
alt_id: CHEBI:2403
alt_id: CHEBI:40490
def: "The ketone resulting from the oxidation of 1-phenylethanol." []
synonym: "benzoyl methide" RELATED [ChemIDplus:]
synonym: "1-phenylethanone" RELATED [ChEBI:]
synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl phenyl ketone" RELATED [KEGG COMPOUND:]
synonym: "Acetophenone" EXACT [KEGG COMPOUND:]
synonym: "Acetylbenzene" RELATED [KEGG COMPOUND:]
synonym: "1-Phenylethanone" RELATED [KEGG COMPOUND:]
synonym: "Phenyl methyl ketone" RELATED [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:22187

[Term]
id: CHEBI:52400
name: 2-methoxyacetophenone
def: "An alpha-oxyketone that has formula C9H10O2." []
synonym: "alpha-methoxyacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxy-1-phenylethanone" RELATED [ChEBI:]
synonym: "alpha-Methoxyacetophenone" RELATED [ChemIDplus:]
synonym: "2-methoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "COCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRNDGUSDBCARGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52396

[Term]
id: CHEBI:52401
name: 2-phenoxyacetophenone
def: "A 2-aryloxyketone that has formula C14H12O2." []
synonym: "2-phenoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenoxy-1-phenylethanone" RELATED [ChEBI:]
synonym: "alpha-phenoxyacetophenone" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O=C(COc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRSXGTAVHIDVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52399

[Term]
id: CHEBI:59632
name: N-acetyl-S-phenacyl-L-cysteine
def: "The S-phenacyl derivative of N-acetyl-L-cysteine." []
synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropionic acid" RELATED [ChEBI:]
synonym: "N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropionic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "C13H15NO4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXIYVFOFVBRGY-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47911
is_a: CHEBI:23509

[Term]
id: CHEBI:15347
name: acetone
alt_id: CHEBI:40571
alt_id: CHEBI:22182
alt_id: CHEBI:2398
alt_id: CHEBI:13708
def: "A propanone that has formula C3H6O." []
synonym: "Azeton" RELATED [ChEBI:]
synonym: "Propanon" RELATED [ChEBI:]
synonym: "acetone" EXACT [ChEBI:]
synonym: "dimethylcetone" RELATED [ChEBI:]
synonym: "acetone" EXACT [UniProt:]
synonym: "Aceton" RELATED [ChemIDplus:]
synonym: "methyl ketone" RELATED [ChemIDplus:]
synonym: "propanone" RELATED [ChemIDplus:]
synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylketon" RELATED [ChEBI:]
synonym: "ACETONE" EXACT [PDBeChem:]
synonym: "Dimethyl ketone" RELATED [KEGG COMPOUND:]
synonym: "2-Propanone" RELATED [KEGG COMPOUND:]
synonym: "Acetone" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:26292

[Term]
id: CHEBI:48056
name: acetonyl group
synonym: "acetonyl" RELATED [IUPAC:]
synonym: "2-oxopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-CH2-" RELATED [IUPAC:]
synonym: "C3H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:48057
name: 2-oxopropylidene group
synonym: "acetonylydene" RELATED [IUPAC:]
synonym: "CH3-CO-CH=" RELATED [IUPAC:]
synonym: "2-oxopropylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:48059
name: 2-oxopropylidyne group
synonym: "2-oxopropylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetonylidyne" RELATED [IUPAC:]
synonym: "CH3-CO-C#" RELATED [IUPAC:]
synonym: "C3H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:17906
name: aminoacetone
alt_id: CHEBI:13767
alt_id: CHEBI:42849
alt_id: CHEBI:19025
alt_id: CHEBI:42749
alt_id: CHEBI:2648
def: "A propanone consisting of acetone having an amino group at the 1-position." []
synonym: "1-aminopropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-AMINO-PROPAN-2-ONE" RELATED [PDBeChem:]
synonym: "Aminoacetone" EXACT [KEGG COMPOUND:]
synonym: "1-Amino-2-propanone" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58320
is_a: CHEBI:26292

[Term]
id: CHEBI:2781
name: apocynin
def: "An acetophenone that has formula C9H10O3." []
synonym: "4-Acetyl-2-methoxyphenol" RELATED [ChemIDplus:]
synonym: "Apocynin" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxyphenyl methyl ketone" RELATED [ChemIDplus:]
synonym: "Acetoguaiacone" RELATED [ChemIDplus:]
synonym: "1-(4-hydroxy-3-methoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetovanillone" RELATED [KEGG COMPOUND:]
synonym: "4'-hydroxy-3'-methoxyacetophenone" RELATED [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFYRUELUNQRZTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22187
is_a: CHEBI:51867

[Term]
id: CHEBI:15688
name: acetoin
alt_id: CHEBI:22181
alt_id: CHEBI:13707
alt_id: CHEBI:2397
alt_id: CHEBI:11831
def: "A methyl ketone that has formula C4H8O2." []
synonym: "2,3-Butanolone" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus:]
synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus:]
synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus:]
synonym: "3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:]
synonym: "2-Acetoin" RELATED [KEGG COMPOUND:]
synonym: "Dimethylketol" RELATED [KEGG COMPOUND:]
synonym: "Acetoin" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867

[Term]
id: CHEBI:15686
name: (R)-acetoin
alt_id: CHEBI:335
alt_id: CHEBI:10996
alt_id: CHEBI:43026
alt_id: CHEBI:10968
alt_id: CHEBI:18680
def: "An acetoin that has formula C4H8O2." []
synonym: "(3R)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:]
synonym: "(R)-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Acetoin" RELATED [KEGG COMPOUND:]
synonym: "(R)-Dimethylketol" RELATED [KEGG COMPOUND:]
synonym: "(R)-3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:]
synonym: "(R)-acetoin" EXACT [ChEBI:]
synonym: "(R)-dimethylketol" RELATED [ChEBI:]
synonym: "(R)-3-hydroxy-2-butanone" RELATED [ChEBI:]
synonym: "(R)-3-hydroxybutan-2-one" RELATED [ChEBI:]
synonym: "(R)-2-acetoin" RELATED [ChEBI:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15688

[Term]
id: CHEBI:15687
name: (S)-acetoin
alt_id: CHEBI:412
alt_id: CHEBI:18770
alt_id: CHEBI:43165
alt_id: CHEBI:11058
def: "An acetoin that has formula C4H8O2." []
synonym: "(3S)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Acetoin" RELATED [KEGG COMPOUND:]
synonym: "(S)-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-acetoin" RELATED [ChEBI:]
synonym: "(S)-acetoin" EXACT [ChEBI:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15688

[Term]
id: CHEBI:16472
name: pentan-2-one
alt_id: CHEBI:14748
alt_id: CHEBI:7978
alt_id: CHEBI:25886
def: "A pentanone that has formula C5H10O." []
synonym: "pentan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentan-2-one" EXACT [KEGG COMPOUND:]
synonym: "2-Pentanone" RELATED [KEGG COMPOUND:]
synonym: "Methyl propyl ketone" RELATED [KEGG COMPOUND:]
synonym: "2-pentanone" RELATED [ChEBI:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:25892

[Term]
id: CHEBI:44932
name: acepromazine
alt_id: CHEBI:37967
alt_id: CHEBI:44928
def: "A methyl ketone that has formula C19H22N2OS." []
synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" RELATED [ChemIDplus:]
synonym: "acetylpromazine" RELATED [ChemIDplus:]
synonym: "acetazine" RELATED [NIST Chemistry WebBook:]
synonym: "acepromazine" EXACT [NIST Chemistry WebBook:]
synonym: "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone" RELATED [ChemIDplus:]
synonym: "acetopromazine" RELATED [ChemIDplus:]
synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" RELATED [PDBeChem:]
synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:38093

[Term]
id: CHEBI:59981
name: 2-acetylpyrrole
def: "A pyrrole carrying an acetyl substituent at the 2-position." []
synonym: "2-Acetyl-1H-pyrrole" RELATED [ChemIDplus:]
synonym: "1-(1H-Pyrrol-2-yl)ethan-1-one" RELATED [ChemIDplus:]
synonym: "Methyl pyrrol-2-yl ketone" RELATED [ChemIDplus:]
synonym: "2-Pyrrolyl methyl ketone" RELATED [ChemIDplus:]
synonym: "2-Pyrrolylethanone" RELATED [ChemIDplus:]
synonym: "Pyrrole-alpha-methyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(1H-pyrrol-2-yl)1-ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(2-Pyrrolyl)-1-ethanone" RELATED [ChemIDplus:]
synonym: "1-(1H-pyrrole-2-yl)-ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(1H-Pyrrol-2-yl)ethanone" RELATED [ChemIDplus:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGJQUJNPMOYEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:51867

[Term]
id: CHEBI:59982
name: 1-methyl-2-acetylpyrrole
def: "A pyrrole carrying methyl and acetyl substituent at the 1- and 2-positions respectively." []
synonym: "1-(1-Methyl-1H-pyrrol-2-yl)ethanone" RELATED [ChemIDplus:]
synonym: "N-Methyl-2-acetylpyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "2-Acetyl-N-methylpyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "1-(1-Methylpyrrol-2-yl)ethanone" RELATED [ChemIDplus:]
synonym: "2-Acetyl-1-methylpyrrole" RELATED [ChemIDplus:]
synonym: "Methyl 1-methylpyrrol-2-yl ketone" RELATED [ChemIDplus:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1cccn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZFLWVDXYUGFAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:51867

[Term]
id: CHEBI:59983
name: 2-acetylfuran
def: "A furan carrying an acetyl substituent at the 2-position." []
synonym: "1-(2-Furanyl)-ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(2-furanyl)ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Furyl methyl ketone" RELATED [ChemIDplus:]
synonym: "1-(2-Furanyl)ethanone" RELATED [ChemIDplus:]
synonym: "(2-furanyl)-1-ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(2-Furyl)ethanone" RELATED [ChemIDplus:]
synonym: "Furyl methyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl 2-furyl ketone" RELATED [ChemIDplus:]
synonym: "2-Furylethanone" RELATED [ChemIDplus:]
synonym: "1-(2-furyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylfuran" RELATED [ChemIDplus:]
synonym: "C6H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEMMBWWQXVXBEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:51867

[Term]
id: CHEBI:562752
name: 2-acetyl-5-methylfuran
def: "A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively." []
synonym: "5-Methyl-2-acetylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "1-(5-methyl-2-furyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-Methyl-2-furyl)ethanone" RELATED [ChemIDplus:]
synonym: "Methyl 5-methyl-2-furyl ketone" RELATED [ChemIDplus:]
synonym: "1-(5-methyl-2-furyl)ethan-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "1-(5-Methyl-2-furanyl)ethanone" RELATED [ChemIDplus:]
synonym: "5-Methyl-2-furylmethylketone" RELATED [ChemIDplus:]
synonym: "5-Acetyl-2-methylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyl-5-acetylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc(C)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEFJLCGVTHRGAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:51867

[Term]
id: CHEBI:18015
name: oxidized Latia luciferin
alt_id: CHEBI:25743
alt_id: CHEBI:7828
alt_id: CHEBI:14710
def: "A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group." []
synonym: "7,8-dihydro-beta-ionone" RELATED [ChEBI:]
synonym: "4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydro-beta-ionone" RELATED [ChEBI:]
synonym: "oxidized Latia luciferin" EXACT [ChEBI:]
synonym: "Oxidized Latia luciferin" EXACT [KEGG COMPOUND:]
synonym: "C13H22O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51867
is_a: CHEBI:17269

[Term]
id: CHEBI:52363
name: naphthyl ketone
is_a: CHEBI:17087

[Term]
id: CHEBI:52364
name: 2-acetylnaphthalene
def: "A naphthyl ketone that has formula C12H10O." []
synonym: "1-(naphthalen-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 2-naphthyl ketone" RELATED [ChemIDplus:]
synonym: "beta-acetonaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "2-Naphthyl methyl ketone" RELATED [ChemIDplus:]
synonym: "2-Acetonaphthone" RELATED [ChemIDplus:]
synonym: "beta-acetonaphthone" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSAYZAUNJMRRIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52363

[Term]
id: CHEBI:52395
name: oxyketone
def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group." []
synonym: "oxyketones" RELATED [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:52396
name: alpha-oxyketone
def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to adjacent carbon atoms." []
synonym: "alpha-oxyketones" RELATED [ChEBI:]
is_a: CHEBI:52395

[Term]
id: CHEBI:50246
name: 1-hydroxylimonen-2-one
def: "An alpha-oxyketone that has formula C10H16O2." []
synonym: "1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C)(O)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25040
is_a: CHEBI:52396

[Term]
id: CHEBI:38249
name: (1S,4R)-1-hydroxylimonen-2-one
alt_id: CHEBI:29456
alt_id: CHEBI:18517
def: "A 1-hydroxylimonen-2-one that has formula C10H16O2." []
synonym: "(1S,4R)-1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-1-Hydroxy-2-oxolimonene" RELATED [KEGG COMPOUND:]
synonym: "(2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50246

[Term]
id: CHEBI:50245
name: (1R,4S)-1-hydroxylimonen-2-one
def: "A 1-hydroxylimonen-2-one that has formula C10H16O2." []
synonym: "(2R,5S)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "(1R,4S)-1-hydroxy-2-oxolimonene" RELATED [ChEBI:]
synonym: "(2R,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4S)-1-hydroxymenth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50246

[Term]
id: CHEBI:52397
name: beta-oxyketone
def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are separated by a carbon atom." []
synonym: "beta-oxyketones" RELATED [ChEBI:]
is_a: CHEBI:52395

[Term]
id: CHEBI:39107
name: pyrethrolone
def: "A beta-oxyketone that has formula C11H14O2." []
synonym: "pyrethrolone" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-methyl-2-(penta-2,4-dien-1-yl)cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methyl-2-penta-2,4-dien-1-ylcyclopent-2-en-1-one" RELATED [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36132
is_a: CHEBI:52397

[Term]
id: CHEBI:39109
name: (E)-pyrethrolone
def: "A pyrethrolone that has formula C11H14O2." []
synonym: "4-hydroxy-3-methyl-2-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C\\C=C\\C=C)C(=O)CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39107

[Term]
id: CHEBI:39110
name: (Z)-pyrethrolone
def: "A pyrethrolone that has formula C11H14O2." []
synonym: "4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C\\C=C/C=C)C(=O)CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-PLNGDYQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39107

[Term]
id: CHEBI:39111
name: (Z,S)-pyrethrolone
def: "A (Z)-pyrethrolone that has formula C11H14O2." []
synonym: "(4S)-4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C\\C=C/C=C)C(=O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-LWTINBJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39110

[Term]
id: CHEBI:27815
name: pyrethrin I
alt_id: CHEBI:8659
alt_id: CHEBI:26411
def: "A pyrethrin that has formula C21H28O3." []
synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "chrysanthemum monocarboxylic acid pyrethrolone ester" RELATED [ChemIDplus:]
synonym: "Pyrethrin I" EXACT [KEGG COMPOUND:]
synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROVGZAWFACYCSP-VUMXUWRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:27474
name: pyrethrin II
alt_id: CHEBI:26412
alt_id: CHEBI:8660
def: "A pyrethrin that has formula C22H28O5." []
synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrethrin II" EXACT [KEGG COMPOUND:]
synonym: "C22H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJFUPGQZSXIULQ-XIGJTORUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:52398
name: aryloxyketone
def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group bonded to an aryl group." []
synonym: "aryloxyketones" RELATED [ChEBI:]
is_a: CHEBI:52395

[Term]
id: CHEBI:52399
name: 2-aryloxyketone
def: "An aryloxyketone with the general formula R2C=O (R=/=H) containing an oxyaryl (-OAr) group bonded to the carbon adjacent to the ketone carbonyl group." []
synonym: "2-aryloxyketones" RELATED [ChEBI:]
synonym: "alpha-aryloxyketone" RELATED [ChEBI:]
is_a: CHEBI:52398

[Term]
id: CHEBI:52389
name: zymosterol intermediate 1c
def: "A ketone that has formula C29H46O2." []
synonym: "1-(3beta-hydroxy-5alpha-cholesta-8,24-dien-4-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGLAWNOISZYLHT-FICDAWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:48723
name: (-)-lobeline
alt_id: CHEBI:43901
alt_id: CHEBI:6509
def: "An optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position." []
synonym: "2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone" RELATED [ChemIDplus:]
synonym: "Inflatine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Lobnico" RELATED [NIST Chemistry WebBook:]
synonym: "8,10-Diphenyllobelionol" RELATED [ChemIDplus:]
synonym: "Lobelin" RELATED [ChemIDplus:]
synonym: "Lobelinum" RELATED INN [ChemIDplus:]
synonym: "2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone" RELATED [ChemIDplus:]
synonym: "Lobelina" RELATED INN [ChemIDplus:]
synonym: "alpha-Lobeline" RELATED [NIST Chemistry WebBook:]
synonym: "2-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" RELATED [PDBeChem:]
synonym: "LOBELINE" RELATED [PDBeChem:]
synonym: "Lobeline" RELATED [KEGG COMPOUND:]
synonym: "(-)-Lobeline" EXACT [KEGG COMPOUND:]
synonym: "C22H27NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXYUKLILVYORSK-HBMCJLEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:32876
is_a: CHEBI:17087

[Term]
id: CHEBI:55380
name: beta-hydroxy ketone
def: "A ketone containing an hydroxy group on the beta-carbon relative to the C=O group." []
synonym: "beta-hydroxy ketones" RELATED [ChEBI:]
synonym: "beta-hydroxyketones" RELATED [ChEBI:]
synonym: "beta-hydroxyketone" RELATED [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:55381
name: diacetone alcohol
def: "A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position." []
synonym: "Acetonyldimethylcarbinol" RELATED [ChemIDplus:]
synonym: "Diacetonalkohol" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-4-methyl-2-pentanone" RELATED [ChemIDplus:]
synonym: "Dimethyl acetonyl carbinol" RELATED [ChemIDplus:]
synonym: "4-hydroxy-4-methylpentan-2-one" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-pentanol-4-one" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-2-keto-4-methylpentane" RELATED [ChemIDplus:]
synonym: "Diacetone-alcool" RELATED [ChemIDplus:]
synonym: "Diacetonyl alcohol" RELATED [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWXVUIWOUIDPGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55380

[Term]
id: CHEBI:60831
name: epothilone
def: "Any member of the class of 16-membered macrolide natural products, or their analogues, normally containing a double bond or its epoxide at positions 12-13 and bearing hydroxy groups at positions 4 and 8, methyl groups at positions 5, 5, 7, and 9, an oxo group at position 6, and a 1-(2-substituted-1,3-thiazol-4-yl)prop-1-en-2-yl substituent at position 15." []
synonym: "epothilones" RELATED [ChEBI:]
is_a: CHEBI:25106
is_a: CHEBI:38418
is_a: CHEBI:55380

[Term]
id: CHEBI:31549
name: epothilone A
alt_id: CHEBI:252957
alt_id: CHEBI:42387
def: "An epithilone containing an epoxide group at the 12-13 positions of the macrolide ring and a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 15." []
synonym: "Epothilone A" EXACT [KEGG COMPOUND:]
synonym: "Epo A" RELATED [ChEBI:]
synonym: "(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-epothilone A" RELATED [ChEBI:]
synonym: "(1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione" RELATED [ChEMBL:]
synonym: "EPOTHILONE A" EXACT [PDBeChem:]
synonym: "(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione" RELATED [PDBeChem:]
synonym: "C26H39NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C[C@]1([H])O2)C(\\C)=C\\c1csc(C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20?,21-,22-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HESCAJZNRMSMJG-XOVLCIRJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:60831

[Term]
id: CHEBI:16945
name: scytalone
alt_id: CHEBI:9064
alt_id: CHEBI:15069
alt_id: CHEBI:26615
def: "A cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8." []
synonym: "3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scytalone" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone" RELATED [KEGG COMPOUND:]
synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CC(=O)c2c(O)cc(O)cc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTWVXIIKUFSDJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:3992
is_a: CHEBI:55380
is_a: CHEBI:33572

[Term]
id: CHEBI:32221
name: tiaprofenic acid
alt_id: CHEBI:417367
def: "Thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group." []
synonym: "tiaprofenic acid" RELATED INN [ChemIDplus:]
synonym: "5-benzoyl-alpha-methyl-2-thiopheneacetic acid" RELATED [ChEBI:]
synonym: "alpha-methyl-5-benzoyl-2-thienylacetic acid" RELATED [ChEBI:]
synonym: "2-(5-benzoylthiophen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acidum tiaprofenicum" RELATED INN [ChemIDplus:]
synonym: "2-(5-Benzyl-2-thienyl)propionsaeure" RELATED [ChemIDplus:]
synonym: "acide tiaprofenique" RELATED INN [ChemIDplus:]
synonym: "5-benzoyl-alpha-methylthiophene-2-acetic acid" RELATED [ChemIDplus:]
synonym: "acido tiaprofenico" RELATED INN [ChemIDplus:]
synonym: "Tiaprofensaeure" RELATED [ChemIDplus:]
synonym: "2-(5-Benzoyl-thiophen-2-yl)-propionic acid" RELATED [ChEMBL:]
synonym: "C14H12O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:17087
is_a: CHEBI:25384

[Term]
id: CHEBI:9362
name: suprofen
alt_id: CHEBI:193117
def: "Thiophene substituted at C-2 by a 4-(2-carboxyethyl)benzoyl group." []
synonym: "p-2-thenoylhydratropic acid" RELATED [ChemIDplus:]
synonym: "4-(2-Thenoyl)hydratropsaeure" RELATED [ChemIDplus:]
synonym: "suprofen" RELATED INN [ChemIDplus:]
synonym: "alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "suprofene" RELATED INN [ChemIDplus:]
synonym: "2-(4-(2-Thenoyl)phenyl)propionsaeure" RELATED [ChemIDplus:]
synonym: "(+-)-2-(p-(2-thenoyl)phenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "suprofenum" RELATED INN [ChemIDplus:]
synonym: "2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PROFENAL" RELATED [ChEMBL:]
synonym: "SUTOPROFEN" RELATED [ChEMBL:]
synonym: "2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid" RELATED [ChEMBL:]
synonym: "C14H12O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:17087
is_a: CHEBI:25384

[Term]
id: CHEBI:4530
name: diethylpropion
def: "Propiophenone in which one ot the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity." []
synonym: "amfepramone" RELATED INN [ChemIDplus:]
synonym: "1-phenyl-2-diethylamino-1-propanone" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)propiophenone" RELATED [ChemIDplus:]
synonym: "(+-)-diethylpropion" RELATED [ChEBI:]
synonym: "2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-benzoyltriethylamine" RELATED [ChemIDplus:]
synonym: "alpha-diethylaminopropiophenone" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)-1-phenyl-1-propanone" RELATED [ChemIDplus:]
synonym: "amfepramonum" RELATED INN [ChemIDplus:]
synonym: "Diethylpropion" EXACT [KEGG COMPOUND:]
synonym: "anfepramona" RELATED INN [ChemIDplus:]
synonym: "C13H19NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)C(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:17087

[Term]
id: CHEBI:59746
name: (R)-diethylpropion
def: "The (R)-enantiomer of amfepramone." []
synonym: "(2R)-diethylpropion" RELATED [ChEBI:]
synonym: "amfepramone" RELATED INN [ChEBI:]
synonym: "(R)-amfepramone" RELATED [ChEBI:]
synonym: "amfepramonum" RELATED INN [ChEBI:]
synonym: "anfepramona" RELATED INN [ChEBI:]
synonym: "(R)-alpha-benzoyltriethylamine" RELATED [ChEBI:]
synonym: "(R)-alpha-diethylaminopropiophenone" RELATED [ChEBI:]
synonym: "(2R)-2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19NO" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)[C@H](C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEPPPIWZFICOJ-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4530

[Term]
id: CHEBI:59747
name: (S)-diethylpropion
def: "The (S)-enantiomer of amfepramone." []
synonym: "amfepramone" RELATED INN [ChEBI:]
synonym: "(S)-alpha-benzoyltriethylamine" RELATED [ChEBI:]
synonym: "(S)-amfepramone" RELATED [ChEBI:]
synonym: "(2S)-diethylpropion" RELATED [ChEBI:]
synonym: "(2S)-2-(diethylamino)-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-alpha-diethylaminopropiophenone" RELATED [ChEBI:]
synonym: "amfepramonum" RELATED INN [ChEBI:]
synonym: "anfepramona" RELATED INN [ChEBI:]
synonym: "C13H19NO" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)[C@@H](C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEPPPIWZFICOJ-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4530

[Term]
id: CHEBI:4717
name: droperidol
alt_id: CHEBI:252751
def: "Haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon." []
synonym: "droperidolum" RELATED INN [ChemIDplus:]
synonym: "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1-(4-(p-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone" RELATED [ChemIDplus:]
synonym: "1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone" RELATED [ChemIDplus:]
synonym: "droperidol" RELATED INN [ChemIDplus:]
synonym: "1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one" RELATED [ChEMBL:]
synonym: "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one" RELATED [ChEMBL:]
synonym: "C22H22FN3O2" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMEDXOLNCUSCGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:17087
is_a: CHEBI:37143

[Term]
id: CHEBI:4724
name: dyclonine
def: "N-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group." []
synonym: "1-(4-butoxyphenyl)-3-(1-piperidinyl)-1-propanone" RELATED [NIST Chemistry WebBook:]
synonym: "3-piperidino-4'-butoxypropiophenone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-butoxy-3-piperidinopropiophenone" RELATED [NIST Chemistry WebBook:]
synonym: "dyclonine" RELATED INN [ChemIDplus:]
synonym: "4-n-butoxy-beta-(1-piperidyl)propiophenone" RELATED [ChEBI:]
synonym: "4-butoxy-beta-piperidinopropiophenone" RELATED [ChEBI:]
synonym: "dycloninum" RELATED INN [ChemIDplus:]
synonym: "diclonina" RELATED INN [ChemIDplus:]
synonym: "2-(1-piperidyl)ethyl p-butoxyphenyl ketone" RELATED [ChEBI:]
synonym: "C18H27NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:26151

[Term]
id: CHEBI:31731
name: isopropyl unoprostone
def: "A carboxylic ester that is the isopropyl ester of unoprostone." []
synonym: "Isopropyl unoprostone" EXACT [ChemIDplus:]
synonym: "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate" RELATED [IUPAC:]
synonym: "UF 021" RELATED [ChemIDplus:]
synonym: "Rescula" RELATED BRAND_NAME [ChEBI:]
synonym: "unoprostone isopropyl ester" RELATED [ChemIDplus:]
synonym: "C25H44O5" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXUPXHKCPIKWLR-JHUOEJJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:36066
is_a: CHEBI:17087

[Term]
id: CHEBI:39455
name: unoprostone
def: "A prostaglandins Falpha that has formula C22H38O5." []
synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid" RELATED [IUPAC:]
synonym: "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:]
synonym: "13,14-dihydro-15-keto-20-ethyl PGF2alpha" RELATED [ChEBI:]
synonym: "unoprostone" RELATED INN [ChemIDplus:]
synonym: "C22H38O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVHAZVBUYQMHBC-SNHXEXRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871
is_a: CHEBI:36066
is_a: CHEBI:17087

[Term]
id: CHEBI:36730
name: hydroxypregnenolone
def: "A C21-steroid that is pregnenolone in which a hydrogen attached to a carbon is substituted by a hydroxy group." []
synonym: "C21H32O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:61313
is_a: CHEBI:17087
is_a: CHEBI:36836
is_a: CHEBI:36885

[Term]
id: CHEBI:771
name: 16alpha-hydroxypregnenolone
def: "A hydroxypregnenolone that has formula C21H32O3." []
synonym: "3beta,16alpha-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-alpha-Hydroxypregnenolone" RELATED [KEGG COMPOUND:]
synonym: "(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:]
synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAKJZPQDUPCXSD-YRWKUUEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36730
is_a: CHEBI:36836
is_a: CHEBI:16799

[Term]
id: CHEBI:28750
name: 17alpha-hydroxypregnenolone
alt_id: CHEBI:789
alt_id: CHEBI:19172
def: "A hydroxypregnenolone that has formula C21H32O3." []
synonym: "17-hydroxypregnenolone" RELATED [ChemIDplus:]
synonym: "(3beta)-3,17-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:]
synonym: "3beta,17-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-pregnen-3beta,17alpha-diol-20-one" RELATED [ChemIDplus:]
synonym: "17alpha-Hydroxypregnenolone" EXACT [KEGG COMPOUND:]
synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36730
is_a: CHEBI:36836
is_a: CHEBI:35342

[Term]
id: CHEBI:28043
name: 21-hydroxypregnenolone
alt_id: CHEBI:1299
alt_id: CHEBI:19802
def: "A hydroxypregnenolone that has formula C21H32O3." []
synonym: "(3beta)-3,21-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:]
synonym: "3beta,21-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "21-Hydroxypregnenolone" EXACT [KEGG COMPOUND:]
synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36730
is_a: CHEBI:36836
is_a: CHEBI:35344

[Term]
id: CHEBI:38321
name: mesotrione
def: "A ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group." []
synonym: "Tenacity" RELATED BRAND_NAME [ChEBI:]
synonym: "2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione" RELATED [ChEBI:]
synonym: "2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione" RELATED [ChEBI:]
synonym: "2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione" RELATED [ChEBI:]
synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione" RELATED [ChemIDplus:]
synonym: "C14H13NO7S" RELATED FORMULA [ChemIDplus:]
synonym: "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850
is_a: CHEBI:35716
is_a: CHEBI:17087

[Term]
id: CHEBI:35789
name: oxo steroid
alt_id: CHEBI:24979
alt_id: CHEBI:25804
synonym: "oxo steroids" RELATED [ChEBI:]
synonym: "keto steroids" RELATED [ChEBI:]
synonym: "ketosteroids" RELATED [ChEBI:]
synonym: "oxosteroids" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:35341

[Term]
id: CHEBI:23897
name: ecdysteroid
synonym: "ecdysteroids" RELATED [ChEBI:]
is_a: CHEBI:35350
is_a: CHEBI:35789

[Term]
id: CHEBI:16688
name: ecdysone
alt_id: CHEBI:4741
alt_id: CHEBI:14205
alt_id: CHEBI:23889
def: "An ecdysteroid that has formula C27H44O6." []
synonym: "(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ecdysone" EXACT [KEGG COMPOUND:]
synonym: "(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [ChEBI:]
synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPEZCKBFRMILAV-JMZLNJERSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36859
is_a: CHEBI:36861
is_a: CHEBI:36863
is_a: CHEBI:36864
is_a: CHEBI:36883
is_a: CHEBI:35348
is_a: CHEBI:23897
is_a: CHEBI:23896

[Term]
id: CHEBI:23890
name: ecdysone 25-O-D-glucopyranoside
def: "A D-glucoside that has formula C33H54O11." []
synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ecdysone 25-O-glucopyranoside" RELATED [ChemIDplus:]
synonym: "C33H54O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJBCWBWOULRKGL-OKFUDBSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35436

[Term]
id: CHEBI:19544
name: 2-dehydroecdysone
def: "A 2-oxo steroid that has formula C27H42O6." []
synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H42O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFZGVPBGGOOZPB-SVINYHLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36888

[Term]
id: CHEBI:19793
name: 20,26-dihydroxyecdysone
def: "A 26-hydroxy steroid that has formula C28H46O3." []
synonym: "ergosta-5,24(28)-diene-3beta,20,26-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRCGNPRHZQPOOT-FFBSXHGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36852
is_a: CHEBI:36854

[Term]
id: CHEBI:16587
name: 20-hydroxyecdysone
alt_id: CHEBI:11661
alt_id: CHEBI:49387
alt_id: CHEBI:19795
alt_id: CHEBI:1292
alt_id: CHEBI:57827
def: "A 20-hydroxy steroid that has formula C27H44O7." []
synonym: "(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-OH ecdysone" RELATED [ChEBI:]
synonym: "20-Hydroxyecdysone" EXACT [KEGG COMPOUND:]
synonym: "20-hydroxyecdysone" EXACT [UniProt:]
synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKDFYOWSKOHCCO-YPVLXUMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36854

[Term]
id: CHEBI:19804
name: 22-deoxy-20,21-dihydroxyecdysone
def: "A 20-hydroxy steroid that has formula C27H44O7." []
synonym: "2beta,3beta,14,20,21,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICVFXEQYDYKIJU-VOCVGKOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36854
is_a: CHEBI:35344

[Term]
id: CHEBI:17058
name: 3-dehydroecdysone
alt_id: CHEBI:1486
alt_id: CHEBI:11780
alt_id: CHEBI:19996
def: "A 3-oxo steroid that has formula C27H42O6." []
synonym: "(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione" RELATED [ChemIDplus:]
synonym: "(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dehydroecdysone" EXACT [KEGG COMPOUND:]
synonym: "C27H42O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDSSFVCRVUQMRG-OSCDMYCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788

[Term]
id: CHEBI:23895
name: ecdysteroid ester
synonym: "ecdysteroid esters" RELATED [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:23893
name: ecdysone phosphate
synonym: "ecdysone phosphates" RELATED [ChEBI:]
is_a: CHEBI:23895
is_a: CHEBI:36944

[Term]
id: CHEBI:19549
name: 2-deoxy-20-hydroxyecdysone 22-phosphate
def: "An ecdysone phosphate that has formula C27H45O9P." []
synonym: "(22R)-3beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dhe-22-P" RELATED [ChemIDplus:]
synonym: "2-Deoxy-20-hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:]
synonym: "C27H45O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZFVYSIMDVDSAY-GLPVALQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23893

[Term]
id: CHEBI:19567
name: 2-deoxyecdysone 22-phosphate
def: "An ecdysone phosphate that has formula C27H45O8P." []
synonym: "2-Deoxyecdysone-22-phosphate" RELATED [ChemIDplus:]
synonym: "(22R)-3beta,14,25-trihydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45O8P" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOKIBCRWTSJHIE-XNSSJAPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23893

[Term]
id: CHEBI:19799
name: 20-hydroxyecdysone 22-phosphate
def: "An ecdysone phosphate that has formula C27H45O10P." []
synonym: "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-Hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:]
synonym: "C27H45O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQMWDPXOYFYYKP-YPVLXUMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23893

[Term]
id: CHEBI:19954
name: 3-O-acetylecdysone 2-phosphate
def: "An ecdysone phosphate that has formula C29H47O10P." []
synonym: "ecdysone 2-phosphate 3-acetate" RELATED [ChEBI:]
synonym: "3-acetylecdysone 2-phosphate" RELATED [ChEBI:]
synonym: "(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H47O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYOZIWALDKJCBG-KXCOSXAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23893

[Term]
id: CHEBI:23894
name: ecdysone 22-phosphate
is_a: CHEBI:23893

[Term]
id: CHEBI:20538
name: 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate
def: "An ecdysteroid ester that has formula C29H46O7." []
synonym: "(22R)-14,20,22,25-tetrahydroxy-6-oxo-5alpha-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H46O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@@]1([H])C[C@H](CC[C@]21C)OC(C)=O)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYZWBQULDMOHQE-ZPQFWNFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23895

[Term]
id: CHEBI:18532
name: (25R)-11alpha,20,26-trihydroxyecdysone
def: "A 11alpha-hydroxy steroid that has formula C27H44O9." []
synonym: "(22R,25R)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLDBEDBIBHZKCM-VNFJJEEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26118
is_a: CHEBI:19129
is_a: CHEBI:36854
is_a: CHEBI:36852

[Term]
id: CHEBI:18531
name: (24R)-11alpha,20,24-trihydroxyecdysone
def: "A 11alpha-hydroxy steroid that has formula C27H44O9." []
synonym: "(22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZLJYAKQIWKLJN-GZOLVMJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26118
is_a: CHEBI:19129
is_a: CHEBI:36854
is_a: CHEBI:36865

[Term]
id: CHEBI:46739
name: (25S)-11alpha,20,26-trihydroxyecdysone
def: "A 11alpha-hydroxy steroid that has formula C27H44O9." []
synonym: "(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLDBEDBIBHZKCM-RPVATTIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36852
is_a: CHEBI:36854
is_a: CHEBI:19129
is_a: CHEBI:26118

[Term]
id: CHEBI:36883
name: 6-oxo steroid
synonym: "6-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:20747
name: 6-oxocampestanol
def: "A 6-oxo steroid that has formula C28H48O2." []
synonym: "(24R)-3beta-hydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:]
synonym: "6-oxo-5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBJZGNFIZZWBOJ-JSHJXQBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36883

[Term]
id: CHEBI:27984
name: ajugalactone
alt_id: CHEBI:22276
alt_id: CHEBI:2526
def: "A 12-oxo steroid that has formula C29H40O8." []
synonym: "(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ajugalactone" EXACT [KEGG COMPOUND:]
synonym: "C29H40O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLPOMLNTBDOEOC-LYUHEGIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766
is_a: CHEBI:36854
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36883
is_a: CHEBI:48070
is_a: CHEBI:26118

[Term]
id: CHEBI:29012
name: cyasterone
alt_id: CHEBI:23440
alt_id: CHEBI:3984
def: "A steroid lactone that has formula C29H44O8." []
synonym: "(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyasteron" RELATED [ChemIDplus:]
synonym: "Cyasterone" EXACT [KEGG COMPOUND:]
synonym: "C29H44O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEFYSBQJYCICOG-YSEUJXISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766
is_a: CHEBI:35344
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36854
is_a: CHEBI:36883
is_a: CHEBI:26118

[Term]
id: CHEBI:27495
name: inokosterone
alt_id: CHEBI:24831
alt_id: CHEBI:5925
def: "A 2beta-hydroxy steroid that has formula C27H44O7." []
synonym: "(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inokosterone" EXACT [KEGG COMPOUND:]
synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQNVCUBPURTQPQ-GYVHUXHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36854
is_a: CHEBI:36852
is_a: CHEBI:36883
is_a: CHEBI:36863
is_a: CHEBI:26118

[Term]
id: CHEBI:27620
name: makisterone B
alt_id: CHEBI:6648
alt_id: CHEBI:25113
def: "A 2beta-hydroxy steroid that has formula C28H46O7." []
synonym: "(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Makisterone B" EXACT [KEGG COMPOUND:]
synonym: "C28H46O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJISPMMPECVLMY-CSUDGKPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:36852
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36883
is_a: CHEBI:26118

[Term]
id: CHEBI:28688
name: podecdysone B
alt_id: CHEBI:26165
alt_id: CHEBI:8276
synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEFMTBQZWMUASH-IILZZRPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:36852
is_a: CHEBI:36883
is_a: CHEBI:26118

[Term]
id: CHEBI:28485
name: polypodine B
alt_id: CHEBI:8316
alt_id: CHEBI:26198
synonym: "2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one" RELATED [ChemIDplus:]
synonym: "(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polypodine B" EXACT [KEGG COMPOUND:]
synonym: "C27H44O8" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:36852
is_a: CHEBI:36883
is_a: CHEBI:38195
is_a: CHEBI:26118

[Term]
id: CHEBI:28135
name: ponasterone A
alt_id: CHEBI:26210
alt_id: CHEBI:8331
def: "A 2beta-hydroxy steroid that has formula C27H44O6." []
synonym: "25-Deoxycedysterone" RELATED [ChemIDplus:]
synonym: "(22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ponasterone A" EXACT [KEGG COMPOUND:]
synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJYYBCXMCWDUAZ-JJJZTNILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:36883
is_a: CHEBI:26118

[Term]
id: CHEBI:27709
name: poststerone
alt_id: CHEBI:26215
alt_id: CHEBI:8344
def: "A 2beta-hydroxy steroid that has formula C21H30O5." []
synonym: "2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poststerone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNLQNGYIXVTQRR-NQPIQAHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36883
is_a: CHEBI:36885
is_a: CHEBI:26118

[Term]
id: CHEBI:26661
name: shidasterone
def: "A 2beta-hydroxy steroid that has formula C27H42O6." []
synonym: "2beta,3beta,14,20-tetrahydroxy-22,25-epoxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "22,25-Oxido-5beta-cholest-7-en-6-one-2beta,3beta,14alpha,20-tetrol" RELATED [ChemIDplus:]
synonym: "C27H42O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWXMXJQGIRXWDG-SASGHFKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26118
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36854
is_a: CHEBI:36883

[Term]
id: CHEBI:23051
name: castasterone
def: "A 2alpha-hydroxy steroid that has formula C28H48O5." []
synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one" RELATED [ChemIDplus:]
synonym: "C28H48O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYUIKSFYFRVQLF-YLNAYWRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22921
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:36883

[Term]
id: CHEBI:20712
name: 6-deoxocastasterone
def: "A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6." []
synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXBLCLVRWCLEOX-BFYSZXNBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:22921

[Term]
id: CHEBI:20760
name: 6alpha-hydroxy-6-deoxocastasterone
def: "A 6alpha-hydroxy steroid that has formula C28H50O5." []
synonym: "6alpha-Hydroxycastasterone" RELATED [LIPID MAPS:]
synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,6alpha,22,23-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVXIEYXJQSRIAC-KLUYZAHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36850

[Term]
id: CHEBI:23057
name: cathasterone
def: "A phytosteroid that has formula C28H48O3." []
synonym: "(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxo-campestan-3beta,22R-diol" RELATED [LIPID MAPS:]
synonym: "C28H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSVPGVHCEQDJCZ-VGEHDTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26124
is_a: CHEBI:36836
is_a: CHEBI:36863
is_a: CHEBI:36883

[Term]
id: CHEBI:20714
name: 6-deoxycathasterone
def: "A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6." []
synonym: "6-Deoxocathasterone" RELATED [LIPID MAPS:]
synonym: "(22S)-5alpha-campestane-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHZKWZJLUNXOSN-YUZBOUAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36863
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:22921

[Term]
id: CHEBI:26863
name: teasterone
def: "A phytosteroid that has formula C28H50O4." []
synonym: "(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:]
synonym: "(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxo-campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:]
synonym: "C28H50O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBSXXCCMIWEPEE-GZKYLSGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26124
is_a: CHEBI:36836
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:36883

[Term]
id: CHEBI:20000
name: 3-dehydroteasterone
def: "A 3-oxo steroid that has formula C28H46O4." []
synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione" RELATED [IUPAC:]
synonym: "3,6-dioxo-Campestan-22R,23R-diol" RELATED [LIPID MAPS:]
synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVBMASFUJDIDJC-XFJIFGBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788

[Term]
id: CHEBI:20716
name: 6-deoxoteasterone
def: "A 3beta-hydroxy steroid that is lacking the oxo substituent at position 6." []
synonym: "6-deoxyteasterone" RELATED [ChEBI:]
synonym: "(22R,23R)-5alpha-campestane-3beta,22,23-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:]
synonym: "(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol" RELATED [IUPAC:]
synonym: "C28H50O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPHVOXMMNSLJSF-GUOPQYDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36863
is_a: CHEBI:36866
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:22921

[Term]
id: CHEBI:20710
name: 3-dehydro-6-deoxoteasterone
def: "6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone." []
synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one" RELATED [IUPAC:]
synonym: "3-oxo-campestan-22R,23R-diol" RELATED [LIPID MAPS:]
synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one" RELATED [ChEBI:]
synonym: "C28H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URNVSZVQLKHKDE-WAFXAADMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:22921
is_a: CHEBI:36863
is_a: CHEBI:36866

[Term]
id: CHEBI:36884
name: 26-oxo steroid
synonym: "26-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:16466
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
alt_id: CHEBI:11896
alt_id: CHEBI:1696
alt_id: CHEBI:20218
def: "A 26-oxo steroid that has formula C27H46O4." []
synonym: "3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [UniProt:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:]
synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36884

[Term]
id: CHEBI:48940
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al that has formula C27H46O4." []
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-IUFSEJPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16466

[Term]
id: CHEBI:48941
name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
synonym: "[H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-SFQJQOGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16466

[Term]
id: CHEBI:27428
name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al
alt_id: CHEBI:20231
alt_id: CHEBI:1706
def: "A 26-oxo steroid that has formula C27H46O3." []
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWGOKHMOJTZGBN-UGMUFZQESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36884

[Term]
id: CHEBI:48734
name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al
def: "A 26-oxo steroid that has formula C27H46O4." []
synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al" RELATED [ChEBI:]
synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDUNLMLXJUYQIN-ZUMVMERMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:36884
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48735
name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al
def: "A 26-oxo steroid that has formula C27H46O5." []
synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZWYIFQIBJLCBI-OYYINRPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:36884

[Term]
id: CHEBI:36885
name: 20-oxo steroid
synonym: "20-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:17650
name: cortisol
alt_id: CHEBI:58221
alt_id: CHEBI:14023
alt_id: CHEBI:3893
alt_id: CHEBI:24633
def: "Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the \"stress hormone\" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses" []
synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "hydrocortisonum" RELATED INN [ChemIDplus:]
synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus:]
synonym: "cortisol" EXACT [UniProt:]
synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "11beta-hydrocortisone" RELATED [NIST Chemistry WebBook:]
synonym: "hydrocortisone" RELATED INN [ChemIDplus:]
synonym: "hidrocortisona" RELATED INN [ChemIDplus:]
synonym: "Hydrocortisone" RELATED [KEGG COMPOUND:]
synonym: "Reichstein's substance M" RELATED [KEGG COMPOUND:]
synonym: "Cortisol" EXACT [KEGG COMPOUND:]
synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "Kendall's compound F" RELATED [KEGG COMPOUND:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35344
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:61313
is_a: CHEBI:24261

[Term]
id: CHEBI:23396
name: cortisol ester
synonym: "cortisol esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:16473
name: cortisol 21-sulfate
alt_id: CHEBI:3895
alt_id: CHEBI:14025
alt_id: CHEBI:23395
def: "A cortisol ester that has formula C21H30O8S." []
synonym: "(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate" RELATED [ChemIDplus:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cortisol-21-sulfate" RELATED [ChemIDplus:]
synonym: "Cortisol 21-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C21H30O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOVLCJDINAUYJW-VWUMJDOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:57782
is_a: CHEBI:23396

[Term]
id: CHEBI:17609
name: cortisol 21-acetate
alt_id: CHEBI:23394
alt_id: CHEBI:3894
alt_id: CHEBI:14024
alt_id: CHEBI:58204
def: "A cortisol ester that has formula C23H32O6." []
synonym: "hydrocortisone 21-acetate" RELATED [ChEBI:]
synonym: "cortisol acetate" RELATED [ChEBI:]
synonym: "cortisol 21-acetate" EXACT [UniProt:]
synonym: "21-O-acetylcortisol" RELATED [JCBN:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrocortisone acetate" RELATED [KEGG COMPOUND:]
synonym: "Cortell" RELATED [KEGG COMPOUND:]
synonym: "Cortisol 21-acetate" EXACT [KEGG COMPOUND:]
synonym: "C23H32O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALEXXDVDDISNDU-JZYPGELDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23396

[Term]
id: CHEBI:5781
name: cortisol sodium phosphate
def: "A cortisol ester that has formula C21H29O8P.2Na." []
synonym: "Hydrocortisone Sodium Phosphate" RELATED [KEGG DRUG:]
synonym: "Hydrocortisone disodium phosphate" RELATED [ChemIDplus:]
synonym: "Sodium hydrocortisone 21-phosphate" RELATED [ChemIDplus:]
synonym: "disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cortisol 21-phosphate" RELATED [ChemIDplus:]
synonym: "Hydrocortisone 21-sodium phosphate" RELATED [ChemIDplus:]
synonym: "Cortisol 21-(disodium phosphate)" RELATED [ChemIDplus:]
synonym: "Hydrocortone Phosphate" RELATED [ChemIDplus:]
synonym: "C21H29O8P.2Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYJIRNNXCHOUTQ-OJJGEMKLSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23396
is_a: CHEBI:36944

[Term]
id: CHEBI:31674
name: cortisol 17-butyrate
def: "Cortisol esterified with butyric acid at the 17-hydroxy group." []
synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrocortisone butyrate" RELATED [KEGG DRUG:]
synonym: "Hydrocortisone 17-butyrate" RELATED [ChemIDplus:]
synonym: "17-O-butyrylcortisol" RELATED [ChEBI:]
synonym: "Hydrocortisone-17alpha-butyrate" RELATED [ChemIDplus:]
synonym: "H-17-B" RELATED [ChEBI:]
synonym: "C25H36O6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMCQMVFGOVHVNG-TUFAYURCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23396

[Term]
id: CHEBI:50865
name: cortisol 17-valerate
def: "A valerate ester that has formula C26H38O6." []
synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrocortisone 17-valerate" RELATED [ChemIDplus:]
synonym: "Hydrocortisone valerate" RELATED [ChemIDplus:]
synonym: "C26H38O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZCHYNWYXKICIO-FZNHGJLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24261
is_a: CHEBI:23396
is_a: CHEBI:50871

[Term]
id: CHEBI:31676
name: hydrocortisone caproate
def: "The 21-O-hexanoyl derivative of hydrocortisone." []
synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoate" RELATED [ChemIDplus:]
synonym: "Hydrocortisone caproate" EXACT [KEGG COMPOUND:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate" RELATED [KEGG COMPOUND:]
synonym: "C27H40O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZSVYVIYKBHVMV-FOMYWIRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23396
is_a: CHEBI:24261
is_a: CHEBI:35342
is_a: CHEBI:35346
is_a: CHEBI:36885
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:23618
name: deoxycortisol
def: "A 3,20-dioxo steroid having the structure of cortisol but lacking one or more of its hydroxy groups." []
synonym: "deoxycortisols" RELATED [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:47788

[Term]
id: CHEBI:28324
name: 11-deoxycortisol
alt_id: CHEBI:19124
alt_id: CHEBI:714
def: "A deoxycortisol that has formula C21H30O4." []
synonym: "17,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "cortodoxone" RELATED [ChemIDplus:]
synonym: "11-desoxy-17-hydroxycorticosterone" RELATED [ChemIDplus:]
synonym: "11-Deoxycortisol" EXACT [KEGG COMPOUND:]
synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBHBVVOGNECLV-OBQKJFGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23618

[Term]
id: CHEBI:28697
name: 21-deoxycortisol
alt_id: CHEBI:19801
alt_id: CHEBI:1297
is_a: CHEBI:23618

[Term]
id: CHEBI:31677
name: hydrocortisone succinate
alt_id: CHEBI:199284
def: "A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone)." []
synonym: "Hydrocortisone succinate" EXACT [KEGG COMPOUND:]
synonym: "11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate" RELATED [LIPID MAPS:]
synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)" RELATED [KEGG COMPOUND:]
synonym: "C25H34O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWQWXZAWFPZJDA-CGVGKPPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244

[Term]
id: CHEBI:16962
name: cortisone
alt_id: CHEBI:23397
alt_id: CHEBI:3896
alt_id: CHEBI:14026
def: "A 11-oxo steroid that has formula C21H28O5." []
synonym: "Kortison" RELATED [ChEBI:]
synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [ChEBI:]
synonym: "11-dehydro-17-hydroxycorticosterone" RELATED [ChemIDplus:]
synonym: "17-hydroxy-11-dehydrocorticosterone" RELATED [ChemIDplus:]
synonym: "Cortison" RELATED [NIST Chemistry WebBook:]
synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" RELATED [NIST Chemistry WebBook:]
synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:]
synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wintersteiner's compound F" RELATED [ChemIDplus:]
synonym: "Kendall's compound E" RELATED [KEGG COMPOUND:]
synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" RELATED [KEGG COMPOUND:]
synonym: "Cortisone" EXACT [KEGG COMPOUND:]
synonym: "Reichstein's substance Fa" RELATED [KEGG COMPOUND:]
synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35342
is_a: CHEBI:35344
is_a: CHEBI:47788
is_a: CHEBI:47787
is_a: CHEBI:36885
is_a: CHEBI:61313
is_a: CHEBI:24261

[Term]
id: CHEBI:23736
name: 4,5-dihydrocortisone
def: "A 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond." []
synonym: "dihydrocortisone" RELATED [ChEBI:]
synonym: "C21H30O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-AGIMVQGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:47787
is_a: CHEBI:36885
is_a: CHEBI:35342
is_a: CHEBI:35344

[Term]
id: CHEBI:16372
name: 4,5alpha-dihydrocortisone
alt_id: CHEBI:11926
alt_id: CHEBI:20276
alt_id: CHEBI:1752
def: "A 4,5-dihydrocortisone that has formula C21H30O5." []
synonym: "17,21-dihydroxy-5alpha-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5alpha-Dihydrocortisone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-FZPGBCFJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23736

[Term]
id: CHEBI:18093
name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione
alt_id: CHEBI:785
alt_id: CHEBI:20277
alt_id: CHEBI:1753
alt_id: CHEBI:11927
def: "A 4,5-dihydrocortisone that has formula C21H30O5." []
synonym: "5-dihydrocortisone" RELATED [ChemIDplus:]
synonym: "17,21-dihydroxy-5beta-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione" RELATED [KEGG COMPOUND:]
synonym: "5beta-Pregnane-17alpha,21-diol-3,11,20-trione" RELATED [KEGG COMPOUND:]
synonym: "4,5beta-dihydrocortisone" RELATED [ChEBI:]
synonym: "4,5beta-Dihydrocortisone" RELATED [KEGG COMPOUND:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-FNLRALKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23736

[Term]
id: CHEBI:50851
name: hydrocortamate
def: "A glycinyl ester that has formula C27H41NO6." []
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-Hydroxycorticosterone, 21-(diethylamino)acetate" RELATED [ChemIDplus:]
synonym: "hydrocortamate" RELATED INN [ChemIDplus:]
synonym: "hydrocortamatum" RELATED INN [ChemIDplus:]
synonym: "hidrocortamato" RELATED INN [ChemIDplus:]
synonym: "C27H41NO6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50852
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:24261

[Term]
id: CHEBI:27584
name: aldosterone
alt_id: CHEBI:40919
alt_id: CHEBI:2563
alt_id: CHEBI:22306
def: "A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney." []
synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [NIST Chemistry WebBook:]
synonym: "aldosterone" EXACT [UniProt:]
synonym: "(+)-aldosterone" RELATED [NIST Chemistry WebBook:]
synonym: "ALDOSTERONE" EXACT [PDBeChem:]
synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" RELATED [KEGG COMPOUND:]
synonym: "Aldosterone" EXACT [KEGG COMPOUND:]
synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:36887
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:26764
is_a: CHEBI:61313
is_a: CHEBI:25354

[Term]
id: CHEBI:30834
name: aldosterone hemiacetal
def: "A 3-oxo steroid that has formula C21H28O5." []
synonym: "18xi,21-dihydroxy-11beta,18-epoxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [JCBN:]
synonym: "aldosterone" RELATED [JCBN:]
synonym: "11beta,18-epoxy-18,21-dihydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:]
synonym: "3,20-Diketo-11-beta,18-oxido-4-pregnene-18,21-diol" RELATED [ChemIDplus:]
synonym: "11beta,18-epoxy-18xi-hydroxypregn-4-ene-3,20-dione" RELATED [JCBN:]
synonym: "C21H28O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUQBHBRVKLEOEI-UBWIUKTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788

[Term]
id: CHEBI:16827
name: corticosterone
alt_id: CHEBI:41361
alt_id: CHEBI:3891
alt_id: CHEBI:19131
alt_id: CHEBI:14022
alt_id: CHEBI:57911
def: "Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands." []
synonym: "(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:]
synonym: "corticosterone" EXACT [UniProt:]
synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta,21-dihydroxyprogesterone" RELATED [NIST Chemistry WebBook:]
synonym: "17-deoxycortisol" RELATED [ChemIDplus:]
synonym: "CORTICOSTERONE" EXACT [PDBeChem:]
synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "Kendall's compound B" RELATED [KEGG COMPOUND:]
synonym: "Reichstein's substance H" RELATED [KEGG COMPOUND:]
synonym: "Corticosterone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:61313
is_a: CHEBI:24261

[Term]
id: CHEBI:16485
name: 18-hydroxycorticosterone
alt_id: CHEBI:19177
alt_id: CHEBI:795
alt_id: CHEBI:11343
alt_id: CHEBI:57789
def: "A 18-hydroxy steroid that has formula C21H30O5." []
synonym: "11beta,18,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "18-hydroxycorticosterone" EXACT [UniProt:]
synonym: "18-Hydroxycorticosterone" EXACT [KEGG COMPOUND:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36855

[Term]
id: CHEBI:50782
name: 11-deoxycorticosterone pivalate
def: "A pivalate ester that has formula C26H38O4." []
synonym: "Deoxycorticosterone trimethylacetate" RELATED [ChemIDplus:]
synonym: "DOCP" RELATED [DrugBank:]
synonym: "DTMA" RELATED [DrugBank:]
synonym: "Deoxycortone Trimethylacetate" RELATED [DrugBank:]
synonym: "Desoxycortone Pivalate" RELATED [DrugBank:]
synonym: "Deoxycorticosterone pivalate" RELATED [ChemIDplus:]
synonym: "3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desoxycorticosterone Trimethylacetate" RELATED [DrugBank:]
synonym: "Deoxycortone pivalate" RELATED [ChemIDplus:]
synonym: "11-Deoxycorticosterone, pivalate" RELATED [NIST Chemistry WebBook:]
synonym: "Desoxycorticosterone pivalate" RELATED [ChemIDplus:]
synonym: "C26H38O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVOIQBFMTVCINR-WWMZEODYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50784
is_a: CHEBI:25354

[Term]
id: CHEBI:17206
name: 9,11alpha-epoxypregn-4-ene-3,20-dione
alt_id: CHEBI:20818
alt_id: CHEBI:2331
alt_id: CHEBI:12270
def: "A C21-steroid that has formula C21H28O3." []
synonym: "9,11alpha-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11alpha-Epoxypregn-4-ene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFMULFMLARAIRH-OUZKAEIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:61313

[Term]
id: CHEBI:16744
name: pregna-4,9(11)-diene-3,20-dione
alt_id: CHEBI:26229
alt_id: CHEBI:8383
alt_id: CHEBI:14878
def: "A C21-steroid that has formula C21H28O2." []
synonym: "pregna-4,9(11)-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pregna-4,9(11)-diene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCXMRSLFWMMCAS-WRJHFWDFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:61313

[Term]
id: CHEBI:16581
name: pregnenolone
alt_id: CHEBI:45027
alt_id: CHEBI:8388
alt_id: CHEBI:14881
alt_id: CHEBI:26241
def: "A C21-steroid that has formula C21H32O2." []
synonym: "3beta-hydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE" RELATED [PDBeChem:]
synonym: "5-Pregnen-3beta-ol-20-one" RELATED [KEGG COMPOUND:]
synonym: "Pregnenolone" EXACT [KEGG COMPOUND:]
synonym: "3beta-Hydroxypregn-5-en-20-one" RELATED [KEGG COMPOUND:]
synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36836
is_a: CHEBI:36885
is_a: CHEBI:61313

[Term]
id: CHEBI:35420
name: pregnenolone sulfate
def: "A steroid sulfate that has formula C21H32O5S." []
synonym: "(3beta)-3-(sulfooxy)pregn-5-en-20-one" RELATED [ChemIDplus:]
synonym: "5-pregnen-3beta-ol-20-one sulfate" RELATED [ChemIDplus:]
synonym: "20-oxopregn-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pregnenolone sulfate" EXACT [ChemIDplus:]
synonym: "C21H32O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIJBBUIOWGGQOP-QGVNFLHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:27783
name: 11beta,17alpha,21-trihydroxypregnenolone
alt_id: CHEBI:19130
alt_id: CHEBI:733
def: "A 21-hydroxy steroid that has formula C21H32O5." []
synonym: "3beta,11beta,17,21-tetrahydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta,17alpha,21-Trihydroxypregnenolone" EXACT [KEGG COMPOUND:]
synonym: "C21H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAFVWTUQBYRPOB-HCMGWXKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:35344

[Term]
id: CHEBI:27832
name: 17alpha,21-dihydroxypregnenolone
alt_id: CHEBI:19170
alt_id: CHEBI:786
def: "A 21-hydroxy steroid that has formula C21H32O4." []
synonym: "3beta,17,21-trihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,21-Dihydroxypregnenolone" EXACT [KEGG COMPOUND:]
synonym: "C21H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:35342
is_a: CHEBI:35344

[Term]
id: CHEBI:35591
name: pregnenolone 16alpha-carbonitrile
def: "A nitrile that has formula C22H31NO2." []
synonym: "3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCN" RELATED [ChEBI:]
synonym: "pregnenolone 16alpha-carbonitrile" EXACT [ChemIDplus:]
synonym: "3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile" RELATED [ChemIDplus:]
synonym: "pregnenolone carbonitrile" RELATED [ChemIDplus:]
synonym: "C22H31NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSBHRRMYCDQLJF-ZDNYCOCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:28952
name: 5alpha-pregnane-3,20-dione
alt_id: CHEBI:2144
alt_id: CHEBI:20657
alt_id: CHEBI:12175
def: "A 20-oxo steroid that has formula C21H32O2." []
synonym: "5alpha-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,20-allopregnanedione" RELATED [ChemIDplus:]
synonym: "5-alpha-dihydroprogesterone" RELATED [ChemIDplus:]
synonym: "5alpha-dihydroprogesterone" RELATED [ChemIDplus:]
synonym: "3,20-dioxo-5alpha-pregnane" RELATED [ChemIDplus:]
synonym: "5alpha-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20656
is_a: CHEBI:47788
is_a: CHEBI:36885

[Term]
id: CHEBI:30154
name: 5beta-pregnane-3,20-dione
alt_id: CHEBI:12180
alt_id: CHEBI:2151
alt_id: CHEBI:41572
def: "A 20-oxo steroid that has formula C21H32O2." []
synonym: "5beta-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-dihydroprogesterone" RELATED [ChemIDplus:]
synonym: "3,20-pregnanedione" RELATED [ChemIDplus:]
synonym: "5beta-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "(5BETA)-PREGNANE-3,20-DIONE" RELATED [PDBeChem:]
synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20674
is_a: CHEBI:47788
is_a: CHEBI:36885

[Term]
id: CHEBI:28320
name: tetrahydrocortisol
alt_id: CHEBI:9900
alt_id: CHEBI:27249
def: "A 21-hydroxy steroid that has formula C21H34O5." []
synonym: "Tetrahydrohydrocortisone" RELATED [ChEBI:]
synonym: "3alpha,5beta-Tetrahydrocortisol" RELATED [ChemIDplus:]
synonym: "3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Tetrahydrocortisol" RELATED [ChemIDplus:]
synonym: "5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one" RELATED [KEGG COMPOUND:]
synonym: "Urocortisol" RELATED [KEGG COMPOUND:]
synonym: "C21H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AODPIQQILQLWGS-GXBDJPPSSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20674
is_a: CHEBI:36835
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:35344
is_a: CHEBI:36885
is_a: CHEBI:24261

[Term]
id: CHEBI:3077
name: betamethasone
def: "A 11alpha-hydroxy steroid that has formula C22H29FO5." []
synonym: "Betadexamethasone" RELATED [ChemIDplus:]
synonym: "betametasona" RELATED INN [ChEBI:]
synonym: "9-Fluoro-16beta-methylprednisolone" RELATED [ChemIDplus:]
synonym: "9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Methasone alcohol" RELATED [ChemIDplus:]
synonym: "Rinderon" RELATED [KEGG DRUG:]
synonym: "betamethasone" RELATED INN [ChEBI:]
synonym: "9alpha-Fluoro-16beta-methylprednisolone" RELATED [ChemIDplus:]
synonym: "betamethasonum" RELATED INN [ChEBI:]
synonym: "betamethasone" RELATED INN [ChEBI:]
synonym: "16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:]
synonym: "C22H29FO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:24261
is_a: CHEBI:36885
is_a: CHEBI:35344
is_a: CHEBI:35342
is_a: CHEBI:47788
is_a: CHEBI:19129
is_a: CHEBI:50830

[Term]
id: CHEBI:31275
name: betamethasone acetate
def: "A steroid ester that has formula C24H31FO6." []
synonym: "9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [ChemIDplus:]
synonym: "C24H31FO6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKUJBENLRBOFTD-QZIXMDIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
is_a: CHEBI:47880

[Term]
id: CHEBI:31276
name: betamethasone dipropionate
def: "A steroid ester that has formula C28H37FO7." []
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate" RELATED [ChemIDplus:]
synonym: "Betamethasone 17,21-dipropionate" RELATED [ChemIDplus:]
synonym: "9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H37FO7" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBQSYVNNPZIQ-XYWKZLDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:31277
name: betamethasone valerate
def: "A steroid ester that has formula C27H37FO6." []
synonym: "Betamethasone 17-valerate" RELATED [ChemIDplus:]
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate" RELATED [ChemIDplus:]
synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate" RELATED [ChEBI:]
synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H37FO6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNHRLVCMMWUAJD-SUYDQAKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:50894
name: betamethasone acibutate
def: "A steroid ester that has formula C28H37FO7." []
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate 17-isobutyrate" RELATED [ChemIDplus:]
synonym: "betamethasoni acibutas" RELATED INN [ChEBI:]
synonym: "acibutate de betamethasone" RELATED INN [ChEBI:]
synonym: "betamethasone acibutate" RELATED INN [ChEBI:]
synonym: "acibutato de betametasona" RELATED INN [ChEBI:]
synonym: "21-acetoxy-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H37FO7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGNVBESWWSSQAN-QEVRMTOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:41879
name: dexamethasone
alt_id: CHEBI:4461
alt_id: CHEBI:41873
def: "A fluorinated steroid that has formula C22H29FO5." []
synonym: "dexamethasone" RELATED INN [ChemIDplus:]
synonym: "dexamethasone" RELATED INN [ChEBI:]
synonym: "dexametasona" RELATED INN [ChemIDplus:]
synonym: "dexamethasonum" RELATED INN [ChemIDplus:]
synonym: "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone" RELATED [NIST Chemistry WebBook:]
synonym: "Dexamethasone" EXACT [KEGG DRUG:]
synonym: "Decadron" RELATED [KEGG DRUG:]
synonym: "9alpha-Fluoro-16alpha-methylprednisolone" RELATED [NIST Chemistry WebBook:]
synonym: "16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol" RELATED [NIST Chemistry WebBook:]
synonym: "C22H29FO5" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50830
is_a: CHEBI:24261
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:35344

[Term]
id: CHEBI:4462
name: dexamethasone sodium phosphate
def: "A steroid phosphate that has formula C22H28FNa2O8P." []
synonym: "Dexamethasone 21-(disodium phosphate)" RELATED [ChemIDplus:]
synonym: "Dalalone" RELATED [KEGG DRUG:]
synonym: "Dexamethasone sodium phosphate" EXACT [KEGG DRUG:]
synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium dexamethasone phosphate" RELATED [ChemIDplus:]
synonym: "C22H28FNa2O8P" RELATED FORMULA [ChEBI:]
synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLCQGRYPOISRTQ-FCJDYXGNSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36944

[Term]
id: CHEBI:763
name: algestone
def: "A 16alpha-hydroxy steroid that has formula C21H30O4." []
synonym: "16alpha,17-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "algestonum" RELATED INN [ChemIDplus:]
synonym: "algestona" RELATED INN [ChemIDplus:]
synonym: "Algestone" EXACT [KEGG COMPOUND:]
synonym: "algestone" RELATED INN [ChemIDplus:]
synonym: "Alphasone" RELATED [ChemIDplus:]
synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXDWHYOBSJTRJU-SRWWVFQWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:16799
is_a: CHEBI:36838
is_a: CHEBI:61313

[Term]
id: CHEBI:50168
name: 3-hydroxypregnan-20-one
def: "A 3-hydroxy steroid that has formula C21H34O2." []
synonym: "3-hydroxypregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-SRJHXTLLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885
is_a: CHEBI:36834
is_a: CHEBI:61313

[Term]
id: CHEBI:50171
name: 3-hydroxy-5beta-pregnan-20-one
def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." []
synonym: "3-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-IYEURWCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50168
relationship: has_parent_hydride CHEBI:20674

[Term]
id: CHEBI:1712
name: 3alpha-hydroxy-5beta-pregnan-20-one
synonym: "(3alpha,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "eltanolonum" RELATED INN [ChemIDplus:]
synonym: "3alpha-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:]
synonym: "pregnan-3alpha-ol-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "eltanolona" RELATED INN [ChemIDplus:]
synonym: "pregnanolone" RELATED [ChemIDplus:]
synonym: "eltanolone" RELATED INN [ChemIDplus:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-YZRLXODZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50171
is_a: CHEBI:36835

[Term]
id: CHEBI:16229
name: 3beta-hydroxy-5beta-pregnan-20-one
alt_id: CHEBI:1721
alt_id: CHEBI:11910
def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." []
synonym: "(3beta,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5beta-tetrahydroprogesterone" RELATED [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "epipregnanolone" RELATED [NIST Chemistry WebBook:]
synonym: "3beta-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:]
synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-GRWISUQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50171
is_a: CHEBI:36836

[Term]
id: CHEBI:50170
name: 3-hydroxy-5alpha-pregnan-20-one
def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." []
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-JJYAXCJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50168
relationship: has_parent_hydride CHEBI:20656

[Term]
id: CHEBI:50169
name: 3alpha-hydroxy-5alpha-pregnan-20-one
alt_id: CHEBI:32924
alt_id: CHEBI:34347
def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." []
synonym: "allopregnan-3alpha-ol-20-one" RELATED [ChemIDplus:]
synonym: "3alpha-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-SYBPFIFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50170

[Term]
id: CHEBI:11909
name: 3beta-hydroxy-5alpha-pregnan-20-one
def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." []
synonym: "5alpha-pregnan-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "allopregnan-3beta-ol-20-one" RELATED [ChemIDplus:]
synonym: "(3beta,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-FZCSVUEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50170

[Term]
id: CHEBI:50742
name: cyproterone
def: "A 17alpha-hydroxy steroid that has formula C22H27ClO3." []
synonym: "cyproteronum" RELATED INN [ChemIDplus:]
synonym: "cyproterone" RELATED INN [ChemIDplus:]
synonym: "ciproterona" RELATED INN [ChemIDplus:]
synonym: "6-chloro-17-hydroxy-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ciproterone" RELATED [ChemIDplus:]
synonym: "6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron" RELATED [ChemIDplus:]
synonym: "C22H27ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUSHUSLJJMDGTE-ZJPMUUANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:35342
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:8382
name: prednisone
def: "A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone, which is the active drug and also a steroid." []
synonym: "prednisone" RELATED INN [ChEBI:]
synonym: "1,2-Dehydrocortisone" RELATED [ChemIDplus:]
synonym: "1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione" RELATED [ChemIDplus:]
synonym: "prednisonum" RELATED INN [ChemIDplus:]
synonym: "17,21-dihydroxypregna-1,4-diene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "17,21-Dihydroxypregna-1,4-diene-3,11,20-trione" RELATED [ChemIDplus:]
synonym: "Prednisone" EXACT [KEGG COMPOUND:]
synonym: "Dehydrocortisone" RELATED [ChEBI:]
synonym: "prednisona" RELATED INN [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:47787
is_a: CHEBI:35344
is_a: CHEBI:35342
is_a: CHEBI:24261

[Term]
id: CHEBI:34655
name: cortancyl
def: "A steroid ester that has formula C23H28O6." []
synonym: "Prednisone 21-acetate" RELATED [KEGG COMPOUND:]
synonym: "21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione" RELATED [KEGG COMPOUND:]
synonym: "delta'-Dehydrocortisone acetate" RELATED [ChemIDplus:]
synonym: "delta1-Cortisone-21-acetate" RELATED [ChemIDplus:]
synonym: "Cortancyl" EXACT [KEGG COMPOUND:]
synonym: "17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate" RELATED [ChemIDplus:]
synonym: "C23H28O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOVRKLZUVNCBIP-RFZYENFJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:34764
name: flumethasone
def: "A fluorinated steroid that has formula C22H28F2O5." []
synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flumethasone" EXACT [KEGG COMPOUND:]
synonym: "flumetasonum" RELATED INN [ChemIDplus:]
synonym: "flumetasona" RELATED INN [ChemIDplus:]
synonym: "6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:]
synonym: "Flumetasone" RELATED [ChemIDplus:]
synonym: "flumetasone" RELATED INN [KEGG DRUG:]
synonym: "C22H28F2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXURHACBFYSXBI-GQKYHHCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50830
is_a: CHEBI:24261
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:35344
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885

[Term]
id: CHEBI:31620
name: flumethasone pivalate
def: "A pivalate ester that has formula C27H36F2O6." []
synonym: "6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flumetasone pivalate" RELATED [KEGG DRUG:]
synonym: "C27H36F2O6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWRMHDSINXPDHB-OJAGFMMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50784
is_a: CHEBI:24261
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36885

[Term]
id: CHEBI:45352
name: 3beta-hydroxy-5beta-pregnan-20-one hemisuccinate
def: "A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one." []
synonym: "succinic acid mono-(20-oxo-5beta-pregnan-3beta-yl ester)" RELATED [ChEBI:]
synonym: "4-oxo-4-{[(3beta,5beta)-20-oxopregnan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-hydroxy-5beta-pregnan-20-one succinate" RELATED [ChEBI:]
synonym: "C25H38O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVTGFMKBPVLATL-MFKGMXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36885
is_a: CHEBI:35915
is_a: CHEBI:36244

[Term]
id: CHEBI:62043
name: 3beta-hydroxy-5alpha-pregnan-20-one hemisuccinate
def: "A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one." []
synonym: "3beta-hydroxy-5alpha-pregnan-20-one succinate" RELATED [ChEBI:]
synonym: "succinic acid mono-(20-oxo-5alpha-pregnan-3beta-yl ester)" RELATED [ChEBI:]
synonym: "3beta-hydroxy-5alpha-pregnan-20-one hydrogen succinate" RELATED [ChEBI:]
synonym: "4-oxo-4-{[(3beta,5alpha)-20-oxopregnan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H38O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVTGFMKBPVLATL-DSOJQRAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:35915
is_a: CHEBI:36885

[Term]
id: CHEBI:36886
name: 21-oxo steroid
synonym: "21-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:15690
name: 20-hydroxy-3-oxopregn-4-en-21-al
alt_id: CHEBI:11659
alt_id: CHEBI:1290
alt_id: CHEBI:19797
def: "A 21-oxo steroid that has formula C21H30O3." []
synonym: "20-hydroxy-3-oxopregn-4-en-21-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-Hydroxy-3-oxopregn-4-en-21-al" EXACT [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIXLXYQKUSOMDM-FYGMKCHKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36854
is_a: CHEBI:36886
is_a: CHEBI:47788
is_a: CHEBI:61313

[Term]
id: CHEBI:17934
name: pregnan-21-al
alt_id: CHEBI:26230
alt_id: CHEBI:14879
alt_id: CHEBI:8384
def: "A 21-oxo steroid that has formula C21H34O." []
synonym: "pregnan-21-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pregnan-21-al" EXACT [KEGG COMPOUND:]
synonym: "C21H34O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJWPMRYSXHLYMB-XFNFOBRPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36886
is_a: CHEBI:61313

[Term]
id: CHEBI:36887
name: 18-oxo steroid
synonym: "18-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:36888
name: 2-oxo steroid
synonym: "2-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:38149
name: 19-oxo steroid
synonym: "19-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:38148
name: cannogenin
def: "A 19-oxo steroid that has formula C23H32O5." []
synonym: "3beta,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H32O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNTNUSUPTSNMNJ-NNNAONFXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36862
is_a: CHEBI:38149

[Term]
id: CHEBI:28841
name: thevetin A
alt_id: CHEBI:22999
alt_id: CHEBI:9525
def: "A gentiobiosylthevetoside that has formula C42H64O19." []
synonym: "3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thevetin A" EXACT [KEGG COMPOUND:]
synonym: "Cannogenin 3-O-gentiobiosylthevetoside" RELATED [KEGG COMPOUND:]
synonym: "C42H64O19" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPNLWBRKPZXVGD-QMFRUYISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24216

[Term]
id: CHEBI:38178
name: strophanthidin
def: "A 19-oxo steroid that has formula C23H32O6." []
synonym: "Corchorin" RELATED [ChemIDplus:]
synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corchoside A aglycon" RELATED [ChemIDplus:]
synonym: "Strophanthidine" RELATED [ChemIDplus:]
synonym: "5beta-Hydroxy-19-oxodigitoxigenin" RELATED [ChemIDplus:]
synonym: "Corchsularin" RELATED [ChemIDplus:]
synonym: "Corchorgenin" RELATED [ChemIDplus:]
synonym: "Erysimupicrone" RELATED [ChemIDplus:]
synonym: "Convallatoxigenin" RELATED [ChemIDplus:]
synonym: "Strophanthidin K" RELATED [ChemIDplus:]
synonym: "C23H32O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODJLBQGVINUMMR-HZXDTFASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36862
is_a: CHEBI:38195
is_a: CHEBI:38149

[Term]
id: CHEBI:27663
name: convallatoxin
alt_id: CHEBI:3866
alt_id: CHEBI:23374
def: "An alpha-L-rhamnoside that has formula C29H42O10." []
synonym: "Corglycone" RELATED [ChemIDplus:]
synonym: "Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:]
synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Convallotoxin" RELATED [ChemIDplus:]
synonym: "Convallatoxin" EXACT [KEGG COMPOUND:]
synonym: "Strophanthidin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HULMNSIAKWANQO-JQKSAQOKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:59028
name: acetylstrophanthidin
def: "Strophanidin acetylated at the 3beta-hydroxy group." []
synonym: "3beta-acetyloxy-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyl-strophanthidin" RELATED [ChEBI:]
synonym: "Strophanthidin 3-acetate" RELATED [ChemIDplus:]
synonym: "Acetyl-k-strophanthidine" RELATED [ChEBI:]
synonym: "Strophanthidin acetate" RELATED [ChemIDplus:]
synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide 3-acetate" RELATED [ChemIDplus:]
synonym: "C25H34O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLZAERUVCODZQO-VWCUIIQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:38344
name: hellebrigenin
def: "A 19-oxo steroid that has formula C24H32O6." []
synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gellebrigenin" RELATED [ChemIDplus:]
synonym: "Bufotalidin" RELATED [ChemIDplus:]
synonym: "C24H32O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVKPTWJPKVSGJB-IPTZTYHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:38195
is_a: CHEBI:36862
is_a: CHEBI:38149

[Term]
id: CHEBI:28271
name: hellebrin
alt_id: CHEBI:5645
alt_id: CHEBI:24478
def: "A rhamnoside that has formula C36H52O15." []
synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hellebrin" EXACT [KEGG COMPOUND:]
synonym: "Hellebrigenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C36H52O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCSLTSSPIJWEJN-UVOXVOIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35319
is_a: CHEBI:26547

[Term]
id: CHEBI:46615
name: adonitoxigenin
def: "A 16beta-hydroxy steroid that has formula C23H32O6." []
synonym: "3beta,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glaucorigenin" RELATED [ChemIDplus:]
synonym: "C23H32O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMQSXGFUSQSPIM-IMLMFIFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36862
is_a: CHEBI:17354
is_a: CHEBI:38149
relationship: has_parent_hydride CHEBI:35542

[Term]
id: CHEBI:28930
name: adonitoxin
alt_id: CHEBI:22269
alt_id: CHEBI:2491
def: "An alpha-L-rhamnoside that has formula C29H42O10." []
synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adonitoxin" EXACT [KEGG COMPOUND:]
synonym: "Adonitoxigenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARANEVHRNOGYRH-BBNLJEPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:799
name: 3,17-dioxoandrost-4-en-19-al
def: "A 19-oxo steroid that has formula C19H24O3." []
synonym: "3,17-dioxoandrost-4-en-19-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "19-Oxo-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:]
synonym: "4-Androstene-3,17-dione-19-al" RELATED [ChemIDplus:]
synonym: "19-Aldoandrostenedione" RELATED [ChemIDplus:]
synonym: "19-Oxoandrostenedione" RELATED [ChemIDplus:]
synonym: "19-Aldehydo-4-androstene-3,17-dione" RELATED [ChemIDplus:]
synonym: "19-Oxoandrostendione" RELATED [KEGG COMPOUND:]
synonym: "19-Keto-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:]
synonym: "19-Oxoandrost-4-ene-3,17-dione" RELATED [KEGG COMPOUND:]
synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRCFMDPVHKVRDJ-BGJMDTOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:38149
is_a: CHEBI:50402

[Term]
id: CHEBI:47836
name: oxo seco-steroid
synonym: "oxo seco-steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:47806
name: oxocalciol
synonym: "oxocalciol" EXACT [ChEBI:]
synonym: "oxocholecalciferols" RELATED [ChEBI:]
synonym: "oxocalciols" RELATED [ChEBI:]
synonym: "oxocholecalciferol" RELATED [ChEBI:]
is_a: CHEBI:47836

[Term]
id: CHEBI:47805
name: 25-hydroxy-24-oxocalciol
def: "An oxocalciol that has formula C27H42O3." []
synonym: "24-oxo-25-hydroxyvitamin D3" RELATED [ChEBI:]
synonym: "25-Hydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:]
synonym: "25-Hydroxy-24-oxovitamin D3" RELATED [ChemIDplus:]
synonym: "24-oxocalcidiol" RELATED [ChEBI:]
synonym: "24-oxo-25(OH)D3" RELATED [ChEBI:]
synonym: "25-hydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:]
synonym: "(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "24-Keto-25-hydroxyvitamin D3" RELATED [ChemIDplus:]
synonym: "C27H42O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDZHNKIBJQESJA-AHMPPUFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
is_a: CHEBI:47806

[Term]
id: CHEBI:47812
name: (1S)-1,25-dihydroxy-24-oxocalciol
def: "An oxocalciol that has formula C27H42O4." []
synonym: "1,25-Dihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:]
synonym: "1alpha,25-dihydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:]
synonym: "24-oxo-1alpha,25-dihydroxycholecalciferol" RELATED [ChEBI:]
synonym: "1,25-Dihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:]
synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "24-oxo-1alpha,25(OH)2D3" RELATED [ChEBI:]
synonym: "24-Keto-1,25-dihydroxyvitamin D3" RELATED [ChemIDplus:]
synonym: "1alpha,25-dihydroxy-24-oxocholecalciferol" RELATED [LIPID MAPS:]
synonym: "24-oxo-1alpha,25-dihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "24-Kdhvd3" RELATED [ChemIDplus:]
synonym: "C27H42O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWFQMABKLLTETH-YGQRWWDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
is_a: CHEBI:47806

[Term]
id: CHEBI:47813
name: (1S)-1,23,25-trihydroxy-24-oxocalciol
def: "An oxocalciol that has formula C27H42O5." []
synonym: "1,23,25-Trihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:]
synonym: "1,23,25-Tov" RELATED [ChemIDplus:]
synonym: "24-oxo-1alpha,23,25(OH)3D3" RELATED [ChEBI:]
synonym: "24-oxo-23-hydroxycalcitriol" RELATED [ChEBI:]
synonym: "23-hydroxy-24-oxocalcitriol" RELATED [ChEBI:]
synonym: "24-oxo-1alpha,23,25-trihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "1,23,25-Trihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:]
synonym: "C27H42O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARRIBDAUGOLZSJ-QEEPAQDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
is_a: CHEBI:47806

[Term]
id: CHEBI:47818
name: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol
def: "An oxocalciol that has formula C23H36O3." []
synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [LIPID MAPS:]
synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChEBI:]
synonym: "1,23-Dtnv-D3" RELATED [ChemIDplus:]
synonym: "tetranor 1alpha,23(OH)2D3" RELATED [ChEBI:]
synonym: "24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChemIDplus:]
synonym: "(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "24,25,26,27-tetranor-1,23(OH)2D3" RELATED [ChEBI:]
synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol" RELATED [LIPID MAPS:]
synonym: "C23H36O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKSLGXKBRJBRQD-NKLFQLIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
is_a: CHEBI:47806

[Term]
id: CHEBI:47820
name: (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol
def: "An oxocalciol that has formula C23H34O3." []
synonym: "tetranor-23-oxo-1alpha(OH)D3" RELATED [ChEBI:]
synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol" RELATED [ChEBI:]
synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3" RELATED [ChEBI:]
synonym: "C23H34O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOVGFTJYESGAEA-NKLFQLIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
is_a: CHEBI:47806

[Term]
id: CHEBI:48070
name: 12-oxo steroid
synonym: "12-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:61834
name: 15-oxo steroid
def: "Any oxo steroid where the oxo group is located at the 15-position." []
synonym: "15-oxo steroids" RELATED [ChEBI:]
synonym: "15-keto steroid" RELATED [ChEBI:]
synonym: "15-keto steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:61829
name: 3beta-hydroxy-5alpha-cholest-8(14)-en-15-one
def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position." []
synonym: "3beta-hydroxy-5alpha-cholest-8(14)-en-15-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5alpha)-3-hydroxycholest-8(14)-en-15-one" RELATED [IUPAC:]
synonym: "colestolona" RELATED INN [ChemIDplus:]
synonym: "colestolone" RELATED INN [ChemIDplus:]
synonym: "5alpha-cholest-8(14)-en-3-beta-ol-15-one" RELATED [ChEBI:]
synonym: "15-oxo-5alpha-cholest-8(14)-en-3beta-ol" RELATED [ChEBI:]
synonym: "15-ketocholestene" RELATED [LIPID MAPS:]
synonym: "colestolonum" RELATED INN [ChemIDplus:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C4C(=O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LINVVMHRTUSXHL-GGVPDPBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:61834

[Term]
id: CHEBI:61835
name: 3beta-hydroxy-5alpha-cholestan-15-one
def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position." []
synonym: "(3beta,55alpha)-3-hydroxycholestan-15-one" RELATED [IUPAC:]
synonym: "15-ketocholestane" RELATED [LIPID MAPS:]
synonym: "3beta-hydroxy-5alpha,14alpha-cholestan-15-one" RELATED [ChEBI:]
synonym: "5alpha-cholestan-3-beta-ol-15-one" RELATED [ChEBI:]
synonym: "3beta-hydroxy-5alpha-cholestan-15-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-oxo-5alpha-cholestan-3beta-ol" RELATED [ChEBI:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC(=O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-23,25,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHOGPBCKBGSAIM-HBOTYGMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61834
is_a: CHEBI:36836

[Term]
id: CHEBI:47787
name: 11-oxo steroid
alt_id: CHEBI:725
alt_id: CHEBI:13773
alt_id: CHEBI:19127
synonym: "11-oxo steroids" RELATED [ChEBI:]
synonym: "11-Oxosteroid" RELATED [KEGG COMPOUND:]
synonym: "11-oxosteroid" RELATED [UniProt:]
synonym: "11-oxosteroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:47786
name: 16-oxo steroid
alt_id: CHEBI:770
alt_id: CHEBI:13583
alt_id: CHEBI:19161
synonym: "16-oxo steroids" RELATED [ChEBI:]
synonym: "16-Oxosteroid" RELATED [KEGG COMPOUND:]
synonym: "16-oxosteroid" RELATED [UniProt:]
synonym: "16-oxosteroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:34165
name: 16-Ketoestradiol
is_a: CHEBI:47786

[Term]
id: CHEBI:47788
name: 3-oxo steroid
alt_id: CHEBI:1653
alt_id: CHEBI:20182
alt_id: CHEBI:13607
synonym: "3-oxo steroids" RELATED [ChEBI:]
synonym: "3-Oxosteroid" RELATED [KEGG COMPOUND:]
synonym: "3-oxosteroids" RELATED [ChEBI:]
synonym: "3-oxosteroid" RELATED [UniProt:]
is_a: CHEBI:35789

[Term]
id: CHEBI:48698
name: 7alpha,24-dihydroxy-5beta-cholestan-3-one
def: "A 24-hydroxy steroid that has formula C27H46O3." []
synonym: "7alpha,24alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-7alpha,24-diol-3-one" RELATED [ChEBI:]
synonym: "C27H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGKQZAUZOBFLBY-YUOMIZQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48701
name: 7alpha,24-dihydroxycholest-4-en-3-one
def: "A cholestanoid that has formula C27H44O3." []
synonym: "7alpha,24-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-cholesten-7alpha,24-diol-3-one" RELATED [ChEBI:]
synonym: "C27H44O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFFHZNXDGBQZCO-XGEBBOSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:48714
name: 7alpha,12alpha,24-trihydroxycholest-4-en-3-one
def: "A 24-hydroxy steroid that has formula C27H44O4." []
synonym: "7alpha,12alpha,24-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-cholesten-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZKUXZQOULZTIJ-GZQVFMGISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:47788

[Term]
id: CHEBI:48715
name: 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one
def: "A 24-hydroxy steroid that has formula C27H46O4." []
synonym: "7alpha,24-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:]
synonym: "C27H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OESDJUYDQFBVDE-DEPJWOTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48778
name: 7alpha,26-dihydroxy-5beta-cholestan-3-one
def: "A 26-hydroxy steroid that has formula C27H46O3." []
synonym: "7alpha,26-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-7alpha,26-diol-3-one" RELATED [ChEBI:]
synonym: "C27H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXGWUGDCIVSGLK-QOXJXTBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48825
name: 7alpha,26-dihydroxycholest-4-en-3-one
def: "A cholestanoid that has formula C27H44O3." []
synonym: "7alpha,26-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-cholesten-7alpha,26-diol-3-one" RELATED [ChEBI:]
synonym: "C27H44O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVJVJJWIEXCECB-GWUAJDSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36852
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:48833
name: 7alpha,12alpha,26-trihydroxycholest-4-en-3-one
def: "A cholestanoid that has formula C27H44O4." []
synonym: "4-cholesten-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:]
synonym: "7alpha,12alpha,26-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOODKECARRKLJJ-DIJRFRLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:48834
name: 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one
def: "A 26-hydroxy steroid that has formula C27H46O4." []
synonym: "7,12,26-Tohco" RELATED [ChemIDplus:]
synonym: "5beta-cholestan-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:]
synonym: "7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCVRZTRGVBWBPR-SSGCBCEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:50692
name: mifepristone
alt_id: CHEBI:6934
alt_id: CHEBI:40057
def: "A 3-oxo steroid that has formula C29H35NO2." []
synonym: "11beta-[4-(dimethylamino)phenyl]-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mifeprex" RELATED BRAND_NAME [DrugBank:]
synonym: "RU-486" RELATED [KEGG COMPOUND:]
synonym: "Mifegyne" RELATED BRAND_NAME [DrugBank:]
synonym: "mifepristona" RELATED INN [ChemIDplus:]
synonym: "mifepristonum" RELATED INN [ChemIDplus:]
synonym: "Mifepristone" EXACT [KEGG COMPOUND:]
synonym: "mifepristone" RELATED INN [ChemIDplus:]
synonym: "RU486" RELATED [DrugBank:]
synonym: "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE" RELATED [PDBeChem:]
synonym: "C29H35NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:23966

[Term]
id: CHEBI:50593
name: 3-dehydro-4-methylzymosterol
def: "A 3-oxo steroid that has formula C28H44O." []
synonym: "(5alpha)-4-methylcholesta-8,24-dien-3-one" RELATED [ChEBI:]
synonym: "4-methyl-5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Keto-4-methylzymosterol" RELATED [KEGG COMPOUND:]
synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBPZYKHQDWKORQ-MWEYQPRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788

[Term]
id: CHEBI:3207
name: budesonide
def: "A corticosteroid hormone that has formula C25H34O6." []
synonym: "budesonide" RELATED INN [KEGG DRUG:]
synonym: "11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:]
synonym: "C25H34O6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOVIALXJUBGFJZ-KWVAZRHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36699
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:24261
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:34838
name: metholone
def: "An anabolic androgenic steroid that has formula C20H32O2." []
synonym: "Dromostanolone" RELATED [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one" RELATED [KEGG COMPOUND:]
synonym: "drostanolonum" RELATED INN [ChemIDplus:]
synonym: "2alpha-Methyldihydrotestosterone" RELATED [ChemIDplus:]
synonym: "Medrotestron" RELATED [ChemIDplus:]
synonym: "17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "drostanolona" RELATED INN [ChemIDplus:]
synonym: "Dihydro-2alpha-methyltestosterone" RELATED [ChemIDplus:]
synonym: "drostanolone" RELATED INN [ChemIDplus:]
synonym: "Metholone" EXACT [KEGG COMPOUND:]
synonym: "Medrosteron" RELATED [ChemIDplus:]
synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:35343
is_a: CHEBI:50786

[Term]
id: CHEBI:31523
name: dromostanolone propionate
def: "A steroid ester that has formula C23H36O3." []
synonym: "Blackburn Compound" RELATED [DrugBank:]
synonym: "2alpha-methyl-3-oxo-5alpha-androstan-17beta-yl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Drostanolone propionate" RELATED [ChemIDplus:]
synonym: "2MDTP" RELATED [ChemIDplus:]
synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one propionate" RELATED [ChemIDplus:]
synonym: "Testosterone, 4,5alpha-dihydro-2alpha-methyl-, propionate" RELATED [ChemIDplus:]
synonym: "2alpha-Methyl-4,5-dihydrotestosterone propionate" RELATED [ChemIDplus:]
synonym: "2M-DHTP" RELATED [ChemIDplus:]
synonym: "Medrotestrone propanoate" RELATED [ChemIDplus:]
synonym: "Medrotestrone propionate" RELATED [ChemIDplus:]
synonym: "C23H36O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOTIQUSPUUHHEH-UXOVVSIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:7466
name: nandrolone
synonym: "(17beta)-17-hydroxyestr-4-en-3-one" RELATED [ChemIDplus:]
synonym: "17beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:]
synonym: "4-estren-17beta-ol-3-one" RELATED [ChemIDplus:]
synonym: "19-Norandrostenolone" RELATED [ChemIDplus:]
synonym: "19-Nortestosterone" RELATED [ChemIDplus:]
synonym: "17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta-hydroxy-19-nor-4-androsten-3-one" RELATED [ChemIDplus:]
synonym: "Nandrolone" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:47788
is_a: CHEBI:35343

[Term]
id: CHEBI:7468
name: nandrolone phenpropionate
def: "A 3-phenylpropionate ester that has formula C27H34O3." []
synonym: "NPP" RELATED [DrugBank:]
synonym: "19NTPP" RELATED [DrugBank:]
synonym: "NTPP" RELATED [DrugBank:]
synonym: "nandrolone phenylpionate" RELATED [DrugBank:]
synonym: "norandrolone phenyl propionate" RELATED [DrugBank:]
synonym: "3-oxoestr-4-en-17beta-yl 3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nadrolone phenylpropionate" RELATED [DrugBank:]
synonym: "Durabolin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Nandrolone phenpropionate" EXACT [KEGG COMPOUND:]
synonym: "nandrolon phenylpropionate" RELATED [DrugBank:]
synonym: "Nandrolone phenylpropionate" RELATED [KEGG COMPOUND:]
synonym: "norandrostenolone phenylpropionate" RELATED [DrugBank:]
synonym: "nortestosterone phenylpropionate" RELATED [DrugBank:]
synonym: "C27H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@@]12[H])OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50791

[Term]
id: CHEBI:34584
name: boldenone
synonym: "boldenona" RELATED INN [ChEBI:]
synonym: "boldenonum" RELATED INN [ChEBI:]
synonym: "Boldenone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Boldenone" RELATED [KEGG COMPOUND:]
synonym: "boldenone" RELATED INN [ChEBI:]
synonym: "1,2-Didehydrotestosterone" RELATED [ChemIDplus:]
synonym: "1,4-Androstadien-17beta-ol-3-one" RELATED [ChemIDplus:]
synonym: "boldenone" RELATED INN [ChEBI:]
synonym: "(17beta)-17-hydroxyandrosta-1,4-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dehydrotestosterone" RELATED [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSIHSRDYCUFFLA-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:35343
is_a: CHEBI:50786

[Term]
id: CHEBI:50848
name: loteprednol
def: "An androstanoid that has formula C21H27ClO5." []
synonym: "chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "loteprednol" RELATED INN [ChemIDplus:]
synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZVAYHNBBHPTO-MXRBDKCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:50402

[Term]
id: CHEBI:31784
name: loteprednol etabonate
def: "An etabonate ester that has formula C24H31ClO7." []
synonym: "chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H31ClO7" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMKSVUSAATWOCU-HROMYWEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50850
is_a: CHEBI:47788
is_a: CHEBI:35346

[Term]
id: CHEBI:31199
name: amcinonide
def: "A corticosteroid that has formula C28H35FO7." []
synonym: "16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amcinonide" RELATED INN [ChEBI:]
synonym: "Triamcinolonacetatcyclopentanonid" RELATED [ChemIDplus:]
synonym: "amcinonida" RELATED INN [ChEBI:]
synonym: "amcinonidum" RELATED INN [ChEBI:]
synonym: "C28H35FO7" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILKJAFIWWBXGDU-MOGDOJJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50858
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:50830

[Term]
id: CHEBI:9241
name: spironolactone
def: "A steroid lactone that has formula C24H32O4S." []
synonym: "spironolactonum" RELATED INN [ChEBI:]
synonym: "7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Spironolactone" EXACT [KEGG COMPOUND:]
synonym: "spironolactone" RELATED INN [ChEBI:]
synonym: "espironolactona" RELATED INN [ChEBI:]
synonym: "spironolattone" RELATED [ChEBI:]
synonym: "C24H32O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766
is_a: CHEBI:47788

[Term]
id: CHEBI:7627
name: norethisterone
def: "A 17beta-hydroxy steroid that has formula C20H26O2." []
synonym: "Primolut-N" RELATED [KEGG DRUG:]
synonym: "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "norethisterone" RELATED INN [KEGG DRUG:]
synonym: "17alpha-ethinyl-19-nortestosterone" RELATED [NIST Chemistry WebBook:]
synonym: "norethisterone" RELATED INN [ChEBI:]
synonym: "19-Norethisterone" RELATED [KEGG COMPOUND:]
synonym: "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "Camila" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "19-nor-17alpha-ethynyltestosterone" RELATED [NIST Chemistry WebBook:]
synonym: "noretisterona" RELATED INN [ChemIDplus:]
synonym: "Micronor" RELATED [KEGG DRUG:]
synonym: "Norethindrone" RELATED [KEGG COMPOUND:]
synonym: "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:]
synonym: "17-ethynyl-17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-estren-17alpha-ethynyl-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "17alpha-ethinylestra-4-en-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "norethisteronum" RELATED INN [ChemIDplus:]
synonym: "Norethisteron" RELATED [ChemIDplus:]
synonym: "C20H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:23966

[Term]
id: CHEBI:31547
name: eplerenone
def: "A steroid acid ester that has formula C24H30O6." []
synonym: "Inspra" RELATED BRAND_NAME [DrugBank:]
synonym: "Eplerenone" EXACT [KEGG COMPOUND:]
synonym: "7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epoxymexrenone" RELATED [ChemIDplus:]
synonym: "eplerenone" RELATED INN [KEGG DRUG:]
synonym: "C24H30O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47887

[Term]
id: CHEBI:50885
name: fludrocortisone
alt_id: CHEBI:46556
alt_id: CHEBI:5101
def: "A mineralocorticoid that has formula C21H29FO5." []
synonym: "9ALPHA-FLUOROCORTISOL" RELATED [PDBeChem:]
synonym: "fludrocortisone" RELATED INN [ChemIDplus:]
synonym: "9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fludrocortisone" EXACT [KEGG COMPOUND:]
synonym: "fludrocortisona" RELATED INN [ChemIDplus:]
synonym: "fludrocortisonum" RELATED INN [ChemIDplus:]
synonym: "C21H29FO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61313
is_a: CHEBI:25354
is_a: CHEBI:47788
is_a: CHEBI:35342
is_a: CHEBI:35346
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:37143

[Term]
id: CHEBI:50901
name: LD-norgestrel
is_a: CHEBI:47788
is_a: CHEBI:36838

[Term]
id: CHEBI:7820
name: oxandrolone
def: "An oxa-steroid that has formula C19H30O3." []
synonym: "oxandrolona" RELATED INN [ChemIDplus:]
synonym: "Oxandrolone" EXACT [KEGG COMPOUND:]
synonym: "17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxandrolonum" RELATED INN [ChemIDplus:]
synonym: "oxandrolone" RELATED INN [KEGG DRUG:]
synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSLJIVKCVHQPLV-PEMPUTJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:50917
is_a: CHEBI:35343
is_a: CHEBI:50786

[Term]
id: CHEBI:7630
name: norgestrel
def: "A 17-hydroxy steroid that has formula C21H28O2." []
synonym: "17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "norgestrel" RELATED INN [ChEBI:]
synonym: "Methylnorethindrone" RELATED [ChemIDplus:]
synonym: "Norgestrel" EXACT [KEGG COMPOUND:]
synonym: "norgestrelum" RELATED INN [ChEBI:]
synonym: "LD norgestrel" RELATED [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36838
is_a: CHEBI:47788

[Term]
id: CHEBI:50900
name: dexonorgestrel
def: "A 17alpha-hydroxy steroid that has formula C21H28O2." []
synonym: "(+)-Norgestrel" RELATED [ChemIDplus:]
synonym: "L-Norgestrel" RELATED [ChemIDplus:]
synonym: "(8alpha,9beta,10alpha,13alpha,14beta)-17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-XHCJJCCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35342

[Term]
id: CHEBI:52386
name: zymosterol intermediate 2
def: "A 3-oxo steroid that has formula C27H42O." []
synonym: "5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H42O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUNLIRXIJAVBNM-ZSBATXSLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[Term]
id: CHEBI:59411
name: (5alpha,22S,24R)-22-hydroxyergostan-3-one
def: "6-Deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone." []
synonym: "(5alpha,22S,24R)-22-hydroxyergostan-3-one" EXACT [ChEBI:]
synonym: "(22S,24R)-22-hydroxy-5alpha-ergostan-3-one" RELATED [ChEBI:]
synonym: "22alpha-Hydroxy-5alpha-campestan-3-one" RELATED [KEGG COMPOUND:]
synonym: "(22S,24R)-22-hydroxy-5alpha-ergostan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGIZPVUTLMXXTK-VNSZYHACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22921
is_a: CHEBI:36863
is_a: CHEBI:47788

[Term]
id: CHEBI:379896
name: 17beta-hydroxy-17-methylestra-4,9,11-trien-3-one
alt_id: CHEBI:45313
alt_id: CHEBI:59645
def: "A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors." []
synonym: "metribolonum" RELATED INN [ChemIDplus:]
synonym: "metribolone" RELATED INN [ChemIDplus:]
synonym: "17-methyloestra-4,9,11-trien-3-one,17beta-ol" RELATED [ChEBI:]
synonym: "Methyltrienolone" RELATED [ChemIDplus:]
synonym: "metribolona" RELATED INN [ChemIDplus:]
synonym: "17alpha-Methyltrienolone" RELATED [ChemIDplus:]
synonym: "R1881" RELATED [ChEBI:]
synonym: "R1881 (synthetic androgen)" RELATED [ChEBI:]
synonym: "17beta-hydroxy-17-methylestra-4,9,11-trien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCCIJQPRIXGQOE-XWSJACJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50113
is_a: CHEBI:50786
is_a: CHEBI:35343
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:23966

[Term]
id: CHEBI:59714
name: Delta(1)-dihydrotestosterone
def: "An anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug." []
synonym: "17beta-hydroxy-5alpha-androst-1-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(1)-dihydrotestosterone" EXACT [DrugBank:]
synonym: "1-testosterone" RELATED [DrugBank:]
synonym: "17beta-hydroxy-5alpha-androst-1-en-3-one" RELATED [KEGG COMPOUND:]
synonym: "5alpha-androst-1-en-17beta-ol-3-one" RELATED [ChEBI:]
synonym: "(5alpha,17beta)-hydroxyandrost-1-en-3-one" RELATED [ChEBI:]
synonym: "C19H28O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKJCFMUGMSVJBG-ABEVXSGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50786
is_a: CHEBI:35343
is_a: CHEBI:47788

[Term]
id: CHEBI:16330
name: 17beta-hydroxy-5alpha-androstan-3-one
alt_id: CHEBI:41876
alt_id: CHEBI:19175
alt_id: CHEBI:11342
alt_id: CHEBI:793
alt_id: CHEBI:11341
def: "An androgen that has formula C19H30O2." []
synonym: "androstanolona" RELATED INN [ChemIDplus:]
synonym: "Dihydrotestosteron" RELATED [ChEBI:]
synonym: "Stanolone" RELATED [NIST Chemistry WebBook:]
synonym: "dihydrotestosterone" RELATED [ChEBI:]
synonym: "androstanolonum" RELATED INN [ChemIDplus:]
synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "androstanolone" RELATED INN [ChemIDplus:]
synonym: "DIHYDROTESTOSTERONE" RELATED [PDBeChem:]
synonym: "5alpha-dihydrotestosterone" RELATED [ChEBI:]
synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [ChEBI:]
synonym: "17beta-hydroxyandrostan-3-one" RELATED [ChEBI:]
synonym: "17beta-Hydroxyandrostan-3-one" RELATED [KEGG COMPOUND:]
synonym: "Androstanolone" RELATED [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:]
synonym: "5alpha-Dihydrotestosterone" RELATED [KEGG COMPOUND:]
synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVKAWKQGWWIWPM-ABEVXSGRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35343
is_a: CHEBI:47788
is_a: CHEBI:50113

[Term]
id: CHEBI:22542
name: androstane-3,17-dione
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:15994
name: 5alpha-androstane-3,17-dione
alt_id: CHEBI:40140
alt_id: CHEBI:20639
alt_id: CHEBI:2137
alt_id: CHEBI:12168
def: "An androstane-3,17-dione that has formula C19H28O2." []
synonym: "5alpha-androstane-3,17-dione" EXACT [ChEBI:]
synonym: "Androstanedione" RELATED [KEGG COMPOUND:]
synonym: "5alpha-Androstane-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAJWOBJTTGJROA-WZNAKSSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22542

[Term]
id: CHEBI:16985
name: 5beta-androstane-3,17-dione
alt_id: CHEBI:2145
alt_id: CHEBI:40692
alt_id: CHEBI:20660
alt_id: CHEBI:12176
def: "An androstane-3,17-dione that has formula C19H28O2." []
synonym: "5beta-androstane-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Androstane-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "5beta-androstane-3,17-dione" EXACT [ChEBI:]
synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22542

[Term]
id: CHEBI:17347
name: testosterone
alt_id: CHEBI:26883
alt_id: CHEBI:15214
alt_id: CHEBI:9461
alt_id: CHEBI:45798
def: "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5." []
synonym: "testosteronum" RELATED INN [ChemIDplus:]
synonym: "testosterona" RELATED INN [ChemIDplus:]
synonym: "testosterone" RELATED INN [ChemIDplus:]
synonym: "4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androderm" RELATED [ChemIDplus:]
synonym: "Testosteron" RELATED [ChemIDplus:]
synonym: "17beta-hydroxy-4-androsten-3-one" RELATED [ChEBI:]
synonym: "Testosterone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:]
synonym: "TESTOSTERONE" EXACT [PDBeChem:]
synonym: "(8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one" RELATED [PDBeChem:]
synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:47788
is_a: CHEBI:50113
is_a: CHEBI:50402

[Term]
id: CHEBI:16524
name: testosterone acetate
alt_id: CHEBI:9462
alt_id: CHEBI:26884
alt_id: CHEBI:15215
def: "A sterol ester that has formula C21H30O3." []
synonym: "3-oxoandrost-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta-acetoxy-4-androsten-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "17beta-acetoxy-Delta(4)-androstan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "17beta-hydroxyandrost-4-en-3-one acetate" RELATED [NIST Chemistry WebBook:]
synonym: "testosterone 17-acetate" RELATED [ChemIDplus:]
synonym: "Testosterone acetate" EXACT [KEGG COMPOUND:]
synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJPZSBANTAQNFN-PXQJOHHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:28835
name: testosterone 3-glucosiduronic acid
alt_id: CHEBI:9465
alt_id: CHEBI:26885
def: "A steroid glucosiduronic acid that has formula C25H36O8." []
synonym: "3-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Testosterone glucuronide" RELATED [KEGG COMPOUND:]
synonym: "Testosterone 17beta-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:]
synonym: "testosterone glucuronoside" RELATED [ChEBI:]
synonym: "C25H36O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIKZPECGCSUSBV-HMAFJQTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:798
name: 19-hydroxytestosterone
def: "A 19-hydroxy steroid that has formula C19H28O3." []
synonym: "17beta,19-dihydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta,19-Dihydroxyandrost-4-en-3-one" RELATED [KEGG COMPOUND:]
synonym: "19-Hydroxytestosterone" EXACT [KEGG COMPOUND:]
synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLTCTXBDDHSLCS-KOUJMVCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36842

[Term]
id: CHEBI:9464
name: testosterone enanthate
synonym: "3-oxoandrost-4-en-17beta-yl heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-((1-Oxoheptyl)oxy)androst-4-en-3-one" RELATED [ChemIDplus:]
synonym: "17beta-hydroxyandrost-4-en-3-one heptanoate" RELATED [NIST Chemistry WebBook:]
synonym: "Testosterone heptanoate" RELATED [ChemIDplus:]
synonym: "17-Hydroxyandrost-4-en-3-one, 17-heptanoate" RELATED [ChemIDplus:]
synonym: "Testosterone 17-enanthate" RELATED [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50898
is_a: CHEBI:35915
is_a: CHEBI:50113

[Term]
id: CHEBI:9463
name: testosterone cypionate
def: "A sterol ester that has formula C27H40O3." []
synonym: "testosterone 17beta-cyclopentylpropionate" RELATED [NIST Chemistry WebBook:]
synonym: "Testosterone cypionate" EXACT [KEGG COMPOUND:]
synonym: "testosterone 17beta-cyclopentanepropionate" RELATED [NIST Chemistry WebBook:]
synonym: "testosterone 17beta-cypionate" RELATED [NIST Chemistry WebBook:]
synonym: "3-oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Testosterone cyclopentylpropionate" RELATED [ChemIDplus:]
synonym: "Testosterone cyclopentanepropionate" RELATED [ChemIDplus:]
synonym: "C27H40O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCC1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPFVBGJFAYZEBE-ZLQWOROUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:60297
name: testosterone 3-(O-carboxymethyl)oxime
def: "The oxime O-ether formed from testosterone and (aminooxy)acetic acid." []
synonym: "testosterone-3-CMO" RELATED [ChEBI:]
synonym: "{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H31NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDYLVWGBLQNNAW-ZKHIMWLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816

[Term]
id: CHEBI:60293
name: testosterone (E)-3-(O-carboxymethyl)oxime
def: "The E (anti) isomer of testosterone 3-(O-carboxymethyl)oxime." []
synonym: "anti-testosterone-3-CMO" RELATED [ChEBI:]
synonym: "({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-testosterone-3-CMO" RELATED [ChEBI:]
synonym: "testosterone (anti)-3-(O-carboxymethyl)oxime" RELATED [ChEBI:]
synonym: "C21H31NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14+/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDYLVWGBLQNNAW-UVTKPVMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60297

[Term]
id: CHEBI:60294
name: testosterone (Z)-3-(O-carboxymethyl)oxime
def: "The Z (anti) isomer of testosterone 3-(O-carboxymethyl)oxime." []
synonym: "(Z)-testosterone-3-CMO" RELATED [ChEBI:]
synonym: "({[(3Z)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "syn-testosterone-3-CMO" RELATED [ChEBI:]
synonym: "C21H31NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14-/t15-,16-,17-,18-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDYLVWGBLQNNAW-VLXQCQHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60297

[Term]
id: CHEBI:60303
name: testosterone-3-CMO-Hist
def: "The histamine derivative of testosterone 3-(O-carboxymethyl)oxime." []
synonym: "2-{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(O-carboxymethyl)oxime histamine derivative" RELATED [ChEBI:]
synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCZWRYDTPWMMKC-IXKNJLPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816

[Term]
id: CHEBI:60304
name: (E)-testosterone-3-CMO-Hist
def: "The E (anti) isomer of testosterone-3-CMO-Hist." []
synonym: "2-({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "anti-testosterone-3-CMO-Hist" RELATED [ChEBI:]
synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18+/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCZWRYDTPWMMKC-IMTWWEEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60303

[Term]
id: CHEBI:60305
name: (Z)-testosterone-3-CMO-Hist
def: "The Z (syn) isomer of testosterone-3-CMO-Hist." []
synonym: "syn-testosterone-3-CMO-Hist" RELATED [ChEBI:]
synonym: "C26H38N4O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18-/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCZWRYDTPWMMKC-PJAPCDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60303

[Term]
id: CHEBI:5062
name: finasteride
synonym: "finasteride" RELATED INN [KEGG DRUG:]
synonym: "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:]
synonym: "finasteridum" RELATED INN [DrugBank:]
synonym: "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "finasterida" RELATED INN [DrugBank:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35726
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:47788

[Term]
id: CHEBI:27967
name: 11beta-hydroxyandrost-4-ene-3,17-dione
alt_id: CHEBI:736
alt_id: CHEBI:19132
def: "An androstanoid that has formula C19H26O3." []
synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "4-Androsten-11beta-ol-3,17-dione" RELATED [KEGG COMPOUND:]
synonym: "Androst-4-ene-3,17-dione-11beta-ol" RELATED [KEGG COMPOUND:]
synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:]
synonym: "4-androsten-11beta-ol-3,17-dione" RELATED [ChEBI:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSCUHXPGYUMQEX-KCZNZURUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:27582
name: 16alpha-hydroxyandrost-4-ene-3,17-dione
alt_id: CHEBI:774
alt_id: CHEBI:19162
def: "A 16alpha-hydroxy steroid that has formula C19H26O3." []
synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "4-Androsten-16alpha-ol-3,17-dione" RELATED [KEGG COMPOUND:]
synonym: "4-androsten-16alpha-ol-3,17-dione" RELATED [ChEBI:]
synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSBCZTXGVMMZOT-NBBHSKLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16799
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:27576
name: 19-hydroxyandrost-4-ene-3,17-dione
alt_id: CHEBI:796
alt_id: CHEBI:19178
def: "A 19-hydroxy steroid that has formula C19H26O3." []
synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "19-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "19-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:]
synonym: "19-hydroxyandrostenedione" RELATED [ChEBI:]
synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGUHPTGEXRHMQQ-BGJMDTOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36842
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:16422
name: androst-4-ene-3,17-dione
alt_id: CHEBI:13830
alt_id: CHEBI:40930
alt_id: CHEBI:20322
alt_id: CHEBI:2709
alt_id: CHEBI:11964
def: "An androgen that has formula C19H26O2." []
synonym: "Delta(4)-androsten-3,17-dione" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(4)-androstene-3,17-dione" RELATED [ChemIDplus:]
synonym: "androst-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ANDROSTENE-3-17-DIONE" RELATED [PDBeChem:]
synonym: "Androst-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "Androstenedione" RELATED [KEGG COMPOUND:]
synonym: "4-Androstene-3,17-dione" RELATED [KEGG COMPOUND:]
synonym: "C19H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50113
is_a: CHEBI:50402

[Term]
id: CHEBI:27768
name: 7alpha-hydroxyandrost-4-ene-3,17-dione
alt_id: CHEBI:2291
alt_id: CHEBI:20799
def: "An androstanoid that has formula C19H26O3." []
synonym: "7alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "7alpha-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFWLQMQUJQUZBD-TYHLISGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:18084
name: testololactone
alt_id: CHEBI:11866
alt_id: CHEBI:1620
alt_id: CHEBI:15213
alt_id: CHEBI:20148
alt_id: CHEBI:26882
def: "A seco-androstane that has formula C19H26O3." []
synonym: "D-homo-17a-oxaandrost-4-ene-3,17-dione" RELATED [ChemIDplus:]
synonym: "3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "17a-oxa-D-homoandrost-4-ene-3,17-dione" RELATED [ChemIDplus:]
synonym: "hydrotestolactone" RELATED [ChemIDplus:]
synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:]
synonym: "Testololactone" EXACT [KEGG COMPOUND:]
synonym: "3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone" RELATED [KEGG COMPOUND:]
synonym: "3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone" RELATED [ChEBI:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNIXJDVUMXTEKX-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766
is_a: CHEBI:47788
is_a: CHEBI:26616

[Term]
id: CHEBI:18533
name: 5alpha-campestan-3-one
def: "A 3-oxo steroid that has formula C28H48O." []
synonym: "(24R)-24-methyl-5alpha-cholestan-3-one" RELATED [ChEBI:]
synonym: "5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campestan-3-one" RELATED [LIPID MAPS:]
synonym: "(24R)-5alpha-ergostan-3-one" RELATED [IUPAC:]
synonym: "C28H48O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDJMOMHMVFXEQF-JBQSTXLYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:47788

[Term]
id: CHEBI:17762
name: 5alpha-cholestan-3-one
alt_id: CHEBI:2141
alt_id: CHEBI:12173
alt_id: CHEBI:20647
def: "A 3-oxo steroid that has formula C27H46O." []
synonym: "5alpha-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha-Cholestan-3-one" EXACT [KEGG COMPOUND:]
synonym: "5alpha-cholestan-3-one" EXACT [ChEBI:]
synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PESKGJQREUXSRR-UXIWKSIVSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[Term]
id: CHEBI:16074
name: 5beta-cholestan-3-one
alt_id: CHEBI:20665
alt_id: CHEBI:12177
alt_id: CHEBI:2146
def: "A 3-oxo steroid that has formula C27H46O." []
synonym: "5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-3-one" EXACT [ChEBI:]
synonym: "5beta-Cholestan-3-one" EXACT [KEGG COMPOUND:]
synonym: "Coprostan-3-one" RELATED [KEGG COMPOUND:]
synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PESKGJQREUXSRR-JDIFZLMISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:47788

[Term]
id: CHEBI:18534
name: campest-4-en-3-one
def: "A 3-oxo steroid that has formula C28H46O." []
synonym: "campest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-ergost-4-en-3-one" RELATED [IUPAC:]
synonym: "C28H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQIOPZFVTIHASB-IMUDCKKOSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:47788

[Term]
id: CHEBI:28477
name: 7alpha,12alpha-dihydroxycholest-4-en-3-one
alt_id: CHEBI:20797
alt_id: CHEBI:2289
synonym: "4-cholesten-7alpha,12alpha-diol-3-one" RELATED [ChEBI:]
synonym: "7alpha,12alpha-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha,12alpha-Dihydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQPYXHJTHPHOMM-NIBOIBLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:50401

[Term]
id: CHEBI:17899
name: 7alpha-hydroxycholest-4-en-3-one
alt_id: CHEBI:58317
alt_id: CHEBI:20800
alt_id: CHEBI:2292
alt_id: CHEBI:12262
def: "A cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position." []
synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-Hydroxy-4-cholesten-3-one" RELATED [ChemIDplus:]
synonym: "Cholest-4-en-7alpha-ol-3-one" RELATED [ChemIDplus:]
synonym: "7alpha-Hydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:16175
name: cholest-4-en-3-one
alt_id: CHEBI:23171
alt_id: CHEBI:3657
alt_id: CHEBI:13979
def: "A cholestanoid that has formula C27H44O." []
synonym: "cholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-cholesten-3-one" RELATED [ChEBI:]
synonym: "Cholestenone" RELATED [KEGG COMPOUND:]
synonym: "Cholest-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "4-Cholesten-3-one" RELATED [KEGG COMPOUND:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:16495
name: 4alpha-methyl-5alpha-cholest-7-en-3-one
alt_id: CHEBI:20487
alt_id: CHEBI:1947
alt_id: CHEBI:12049
def: "A 3-oxo steroid that has formula C28H46O." []
synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [ChEBI:]
synonym: "4alpha-Methyl-5alpha-cholest-7-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWKGVPXWOHLTSL-LIUJFMQASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[Term]
id: CHEBI:2290
name: 7alpha-hydroxy-5beta-cholestan-3-one
def: "A 7alpha-hydroxy steroid that has formula C27H46O2." []
synonym: "7alpha-Hydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:]
synonym: "5beta-cholestan-7alpha-ol-3-one" RELATED [ChEBI:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWOOALPDOJHOPO-YREUSXKVSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36843
is_a: CHEBI:47788

[Term]
id: CHEBI:2288
name: 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one
def: "A 12alpha-hydroxy steroid that has formula C27H46O3." []
synonym: "5beta-cholestane-7alpha,12alpha-diol-3-one" RELATED [ChEBI:]
synonym: "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:]
synonym: "7alpha,12alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHVQPBXBALLUDF-QORHGLQKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:47788
is_a: CHEBI:36843
is_a: CHEBI:36846

[Term]
id: CHEBI:37894
name: 5alpha-androst-16-en-3-one
def: "A 3-oxo steroid that has formula C19H28O." []
synonym: "androstenone" RELATED [ChEBI:]
synonym: "5alpha-androst-16-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H28O" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFVMLYAGWXSTQI-QYXZOKGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:37927

[Term]
id: CHEBI:47789
name: 7-oxo steroid
alt_id: CHEBI:20796
alt_id: CHEBI:13618
alt_id: CHEBI:2283
synonym: "7-oxo steroids" RELATED [ChEBI:]
synonym: "7-oxosteroids" RELATED [ChEBI:]
synonym: "7-oxosteroid" RELATED [UniProt:]
synonym: "7-Oxosteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:35789

[Term]
id: CHEBI:16390
name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
alt_id: CHEBI:20209
alt_id: CHEBI:20210
alt_id: CHEBI:1688
def: "A 7-oxo steroid that has formula C24H38O5." []
synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid" RELATED [ChemIDplus:]
synonym: "3alpha,12alpha-diol-7-one-5beta-cholanoic acid" RELATED [ChemIDplus:]
synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-ketodeoxycholic acid" RELATED [ChemIDplus:]
synonym: "7-oxodeoxycholic acid" RELATED [ChemIDplus:]
synonym: "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:]
synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHCPKKNRWFXMAT-RRWYKFPJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11893
is_a: CHEBI:47789
is_a: CHEBI:25753

[Term]
id: CHEBI:19168
name: 17-oxo steroid
synonym: "17-keto steroids" RELATED [ChEBI:]
synonym: "17-ketosteroids" RELATED [ChEBI:]
synonym: "17-oxo steroids" RELATED [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:17263
name: estrone
alt_id: CHEBI:4870
alt_id: CHEBI:14220
alt_id: CHEBI:23971
def: "An estrogen that has formula C18H22O2." []
synonym: "follicular hormone" RELATED [NIST Chemistry WebBook:]
synonym: "oestrone" RELATED [NIST Chemistry WebBook:]
synonym: "estrone" RELATED INN [DrugBank:]
synonym: "folliculin" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-1,3,5(10)-estratrien-17-one" RELATED [KEGG COMPOUND:]
synonym: "Estrone" EXACT [KEGG COMPOUND:]
synonym: "C18H22O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:50114
is_a: CHEBI:19168

[Term]
id: CHEBI:17474
name: estrone 3-sulfate
alt_id: CHEBI:4871
alt_id: CHEBI:23972
alt_id: CHEBI:14221
def: "A steroid sulfate that has formula C18H22O5S." []
synonym: "estrone sulfate" RELATED [ChemIDplus:]
synonym: "estrone sulphate" RELATED [ChemIDplus:]
synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate" RELATED [ChemIDplus:]
synonym: "estrone hydrogen sulfate" RELATED [ChemIDplus:]
synonym: "17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estrone 3-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C18H22O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60050
is_a: CHEBI:16158

[Term]
id: CHEBI:1156
name: 2-hydroxyestrone
def: "A 2-hydroxy steroid that has formula C18H22O3." []
synonym: "2,3-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxyestrone" EXACT [KEGG COMPOUND:]
synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWINWPBPEKHUOD-JPVZDGGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:1189
name: 2-methoxyestrone
def: "A 17-oxo steroid that is estrone in which the hydrogen at position 2 is substituted by a methoxy group." []
synonym: "3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methoxyestrone" EXACT [KEGG COMPOUND:]
synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHEUWNKSCXYKBU-QPWUGHHJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36834
is_a: CHEBI:19168
is_a: CHEBI:36132
is_a: CHEBI:33853

[Term]
id: CHEBI:37450
name: 2-methoxyestrone 3-glucosiduronic acid
alt_id: CHEBI:19676
alt_id: CHEBI:1190
def: "A steroid glucosiduronic acid that has formula C25H32O9." []
synonym: "2-Methoxyestrone-3-glucuronide" RELATED [ChemIDplus:]
synonym: "2-methoxyestrone 3-glucuronoside" RELATED [ChEBI:]
synonym: "2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methoxyestrone 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C25H32O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZTHZDNDYACBSX-FJNWEKAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:28919
name: estrone 3-O-(beta-D-glucuronide)
alt_id: CHEBI:4872
alt_id: CHEBI:23973
alt_id: CHEBI:42342
def: "The 3-beta-D-glucuronide of estrone." []
synonym: "estrone 3-glucosiduronic acid" RELATED [ChEBI:]
synonym: "17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estrone 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "Estrone glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C25H32O7" RELATED FORMULA [ChEBI:]
synonym: "C24H30O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](C)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O7/c1-12-20(27)22(23(29)30)32-24(21(12)28)31-14-4-6-15-13(11-14)3-5-17-16(15)9-10-25(2)18(17)7-8-19(25)26/h4,6,11-12,16-18,20-22,24,27-28H,3,5,7-10H2,1-2H3,(H,29,30)/t12-,16+,17+,18-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIJRJJIYICXGMW-BMNUZZKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:1191
name: 2-methoxyestrone 3-sulfate
is_a: CHEBI:16158

[Term]
id: CHEBI:776
name: 16alpha-hydroxyestrone
alt_id: CHEBI:60497
def: "The 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite." []
synonym: "3,16alpha-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "estra-1,3,5(10)-triene-3,16alpha-diol-17-one" RELATED [ChEBI:]
synonym: "16alpha-Hydroxyestrone" EXACT [KEGG COMPOUND:]
synonym: "3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one" RELATED [ChEBI:]
synonym: "16 alpha OHE" RELATED [ChEBI:]
synonym: "3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one" RELATED [ChemIDplus:]
synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPOCIZJTELRQMF-QFXBJFAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16799

[Term]
id: CHEBI:36412
name: 19-norandrosterone
def: "A 17-oxo steroid that has formula C18H28O2." []
synonym: "19-Noreoiandrosterone" RELATED [ChemIDplus:]
synonym: "3alpha-hydroxy-5alpha-estran-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "19-Noretiocholanolone" RELATED [ChemIDplus:]
synonym: "C18H28O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOUIARGWRPHDBX-CQZDKXCPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:19168

[Term]
id: CHEBI:28195
name: 3alpha-hydroxy-5beta-androstan-17-one
alt_id: CHEBI:40622
alt_id: CHEBI:20236
alt_id: CHEBI:1710
alt_id: CHEBI:11904
def: "A 17-oxo steroid that has formula C19H30O2." []
synonym: "5beta-androstan-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxy-5beta-androstan-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-etiocholanolone" RELATED [NIST Chemistry WebBook:]
synonym: "5-isoandrosterone" RELATED [ChemIDplus:]
synonym: "5beta-androsterone" RELATED [NIST Chemistry WebBook:]
synonym: "(3alpha,5beta)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "Etiocholanolone" RELATED [ChemIDplus:]
synonym: "AETIOCHOLANOLONE" RELATED [PDBeChem:]
synonym: "3alpha-Hydroxyetiocholan-17-one" RELATED [KEGG COMPOUND:]
synonym: "3alpha-Hydroxy-5beta-androstan-17-one" EXACT [KEGG COMPOUND:]
synonym: "Etiocholan-3alpha-ol-17-one" RELATED [KEGG COMPOUND:]
synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20659
is_a: CHEBI:36835
is_a: CHEBI:19168

[Term]
id: CHEBI:37451
name: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid
alt_id: CHEBI:4908
alt_id: CHEBI:24007
def: "A steroid glucosiduronic acid that has formula C25H38O8." []
synonym: "3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid" RELATED [ChEBI:]
synonym: "17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-hydroxyetiocholan-17-one 3-glucuronide" RELATED [ChEBI:]
synonym: "Etiocholan-3alpha-ol-17-one 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "etiocholan-3alpha-ol-17-one 3-glucuronoside" RELATED [ChEBI:]
synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:16032
name: androsterone
alt_id: CHEBI:20235
alt_id: CHEBI:13832
alt_id: CHEBI:2714
def: "An androstane-based steroid having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position." []
synonym: "Androkinine" RELATED [NIST Chemistry WebBook:]
synonym: "Androtine" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxyetioallocholan-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "5alpha-androstane-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "cis-androsterone" RELATED [NIST Chemistry WebBook:]
synonym: "5alpha-androsterone" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-epihydroxyetioallocholan-17-one" RELATED [ChemIDplus:]
synonym: "(3alpha,5alpha)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-Hydroxy-5alpha-androstan-17-one" RELATED [KEGG COMPOUND:]
synonym: "Androsterone" EXACT [KEGG COMPOUND:]
synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGXBDMJGAMFCBF-HLUDHZFRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:36835
is_a: CHEBI:19168
is_a: CHEBI:50113

[Term]
id: CHEBI:28832
name: androsterone 3-glucosiduronic acid
alt_id: CHEBI:22556
alt_id: CHEBI:2715
def: "A steroid glucosiduronic acid that has formula C25H38O8." []
synonym: "Androsterone glucosiduronate" RELATED [ChemIDplus:]
synonym: "Etiocholanolone glucuronide" RELATED [ChemIDplus:]
synonym: "androsterone glucuronoside" RELATED [ChEBI:]
synonym: "Androsterone 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "Androsterone glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:27771
name: 16alpha-hydroxydehydroepiandrosterone
alt_id: CHEBI:19163
alt_id: CHEBI:775
def: "A 16alpha-hydroxy steroid that has formula C19H28O3." []
synonym: "3beta,16alpha-dihydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha-Hydroxydehydroisoandrosterone" RELATED [ChemIDplus:]
synonym: "16alpha-Hydroxydehydroepiandrosterone" EXACT [KEGG COMPOUND:]
synonym: "5-Androstene-3beta,16alpha-diol-17-one" RELATED [KEGG COMPOUND:]
synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQIVKFZWLZJXJT-DNKQKWOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:16799
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:28689
name: dehydroepiandrosterone
alt_id: CHEBI:40738
alt_id: CHEBI:1723
alt_id: CHEBI:20246
alt_id: CHEBI:11911
def: "An androgen that has formula C19H28O2." []
synonym: "Prasterone" RELATED [ChemIDplus:]
synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" RELATED [PDBeChem:]
synonym: "Dehydroisoandrosterone" RELATED [KEGG COMPOUND:]
synonym: "DHEA" RELATED [KEGG COMPOUND:]
synonym: "Dehydroepiandrosterone" EXACT [KEGG COMPOUND:]
synonym: "3beta-Hydroxyandrost-5-en-17-one" RELATED [KEGG COMPOUND:]
synonym: "DHA" RELATED [KEGG COMPOUND:]
synonym: "3beta-hydroxyandrost-5-en-17-one" RELATED [ChEBI:]
synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMGSKLZLMKYGDP-USOAJAOKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:19168
is_a: CHEBI:50113
is_a: CHEBI:50402

[Term]
id: CHEBI:32148
name: prasterone sodium sulfate
is_a: CHEBI:16158

[Term]
id: CHEBI:62935
name: dehydroepiandrosterone 7-O-(carboxymethyl)oxime
def: "The 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group." []
synonym: "({[(3beta)-3-hydroxy-17-oxoandrost-5-en-7-ylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dehydroepiandrosterone-7-carboxymethyloxime" RELATED [ChEBI:]
synonym: "DHEA-7-CMO" RELATED [ChEBI:]
synonym: "DHEA 7-O-(carboxymethyl)oxime" RELATED [ChEBI:]
synonym: "C21H29NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/t13-,14-,15-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVQQBKJJJZODIH-XDLUYZMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983

[Term]
id: CHEBI:16814
name: dehydroepiandrosterone sulfate
alt_id: CHEBI:61003
alt_id: CHEBI:11912
alt_id: CHEBI:20247
alt_id: CHEBI:1724
def: "The steroid sulfate that is the 3-sulfate of dehydroepiandrosterone." []
synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHEA-S" RELATED [ChEBI:]
synonym: "DHEA sulfate" RELATED [ChemIDplus:]
synonym: "3-O-Sulfodehydroepiandrosterone" RELATED [ChemIDplus:]
synonym: "Dehydroepiandrosterone 3-sulfate" RELATED [ChemIDplus:]
synonym: "Prasterone sulfate" RELATED [ChemIDplus:]
synonym: "Androst-5-en-17-on-3beta-yl sulfuric acid" RELATED [ChemIDplus:]
synonym: "Dehydroisoandrosterone-3-sulfate" RELATED [ChemIDplus:]
synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulphate" RELATED [ChEBI:]
synonym: "(3-beta)-3-(Sulfooxy)androst-5-en-17-one" RELATED [ChemIDplus:]
synonym: "Dehydroisoandrosterone sulfate" RELATED [ChemIDplus:]
synonym: "Dehydroepiandrosterone sulphate" RELATED [ChemIDplus:]
synonym: "17-Ketoandrost-5-en-3beta-yl sulfate" RELATED [ChemIDplus:]
synonym: "Dehydroepiandrosterone monosulfate" RELATED [ChemIDplus:]
synonym: "DHEAS" RELATED [ChemIDplus:]
synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" RELATED [UniProt:]
synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" RELATED [ChEBI:]
synonym: "3beta-Hydroxyandrost-5-en-17-one 3-sulfate" RELATED [KEGG COMPOUND:]
synonym: "Dehydroepiandrosterone sulfate" EXACT [KEGG COMPOUND:]
synonym: "C19H28O5S" RELATED FORMULA [ChEBI:]
synonym: "C19H28O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:57905
is_a: CHEBI:19168

[Term]
id: CHEBI:42309
name: equilin
alt_id: CHEBI:42304
alt_id: CHEBI:34740
def: "A 3-hydroxy steroid that has formula C18H20O2." []
synonym: "3-hydroxyestra-1,3,5(10),7-tetraen-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroequilenin" RELATED [ChemIDplus:]
synonym: "7-Dehydroestrone" RELATED [ChemIDplus:]
synonym: "1,3,5,7-Estratetraen-3-ol-17-one" RELATED [NIST Chemistry WebBook:]
synonym: "EQUILIN" EXACT [PDBeChem:]
synonym: "Equilin" EXACT [KEGG COMPOUND:]
synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:19168
is_a: CHEBI:36834

[Term]
id: CHEBI:32143
name: equilin sodium sulfate
is_a: CHEBI:16158

[Term]
id: CHEBI:541975
name: epiandrosterone
alt_id: CHEBI:4802
def: "A 3beta-hydroxy-17-oxo steroid hormone with weak androgenic activity." []
synonym: "3beta-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-Androsterone" RELATED [ChemIDplus:]
synonym: "3-Epiandrosterone" RELATED [ChemIDplus:]
synonym: "d-Epiandrosterone" RELATED [ChemIDplus:]
synonym: "Isoandrosterone" RELATED [ChemIDplus:]
synonym: "3beta-Hydroxyetioallocholan-17-one" RELATED [ChemIDplus:]
synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGXBDMJGAMFCBF-LUJOEAJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19168
is_a: CHEBI:36836
is_a: CHEBI:50113

[Term]
id: CHEBI:62040
name: etiocholanolone hemisuccinate
def: "A sterol ester that is the O-succinoyl derivative of etiocholanolone." []
synonym: "3alpha-hydroxy-5beta-androstan-17-one succinate" RELATED [ChEBI:]
synonym: "4-oxo-4-{[(3beta,5beta)-17-oxoandrostan-3-yl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "etiocholanolone succinate" RELATED [ChEBI:]
synonym: "5beta-androsterone succinate" RELATED [ChEBI:]
synonym: "3alpha-etiocholanolone hemisuccinate" RELATED [ChEBI:]
synonym: "5beta-androsterone hemisuccinate" RELATED [ChEBI:]
synonym: "3alpha-hydroxy-5beta-androstan-17-one hemisuccinate" RELATED [ChEBI:]
synonym: "3alpha-etiocholanolone succinate" RELATED [ChEBI:]
synonym: "4-[(epiandrosteron-3beta-yl)oxy]-4-oxobutanoic acid" RELATED [ChEBI:]
synonym: "C23H34O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,18+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXXJWQGLXHCSFH-YZGNVQHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19168
is_a: CHEBI:35915
is_a: CHEBI:36244

[Term]
id: CHEBI:46966
name: 2-amino-1-hydroxyoctadecan-3-one
def: "A sphingoid that has formula C18H37NO2." []
synonym: "ketodihydrosphingosine" RELATED [ChemIDplus:]
synonym: "2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-amino-3-oxo-octadecane" RELATED [ChemIDplus:]
synonym: "2-amino-1-hydroxy-3-octadecanone" RELATED [ChemIDplus:]
synonym: "3-ketosphinganine" RELATED [ChemIDplus:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)C(N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBUNOSOGGAARKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35785
is_a: CHEBI:17087

[Term]
id: CHEBI:17862
name: 3-dehydrosphinganine
alt_id: CHEBI:11783
alt_id: CHEBI:11776
alt_id: CHEBI:19991
alt_id: CHEBI:1489
def: "A 2-amino-1-hydroxyoctadecan-3-one that has formula C18H37NO2." []
synonym: "(2S)-2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ketosphinganine" RELATED [LIPID MAPS:]
synonym: "3-dehydro-D-sphinganine" RELATED [ChEBI:]
synonym: "3-Dehydro-D-sphinganine" RELATED [KEGG COMPOUND:]
synonym: "3-Dehydrosphinganine" EXACT [KEGG COMPOUND:]
synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46966
relationship: is_conjugate_base_of CHEBI:58299

[Term]
id: CHEBI:23086
name: chalcones
def: "1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution." []
synonym: "chalcones" EXACT IUPAC_NAME [IUPAC:]
synonym: "chalconoids" RELATED [ChEBI:]
synonym: "chalconoid" RELATED [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:26004

[Term]
id: CHEBI:15413
name: 2',4,4',6'-tetrahydroxychalcone
alt_id: CHEBI:19219
alt_id: CHEBI:6055
alt_id: CHEBI:10785
alt_id: CHEBI:14641
def: "A chalcone that has formula C15H12O5." []
synonym: "Chalconaringenin" RELATED [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',4',6',4-tetrahydroxychalcone" RELATED [ChEBI:]
synonym: "tetrahydroxychalcone" RELATED [ChEBI:]
synonym: "2'4'6'4-Tetrahydroxychalcone" RELATED [KEGG COMPOUND:]
synonym: "Isosalipurpol" RELATED [KEGG COMPOUND:]
synonym: "Naringenin chalcone" RELATED [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23086

[Term]
id: CHEBI:28150
name: 2',4',6'-Trihydroxy-3'-formyldihydrochalcone
alt_id: CHEBI:19220
alt_id: CHEBI:829
is_a: CHEBI:23086

[Term]
id: CHEBI:28523
name: 2',6'-Dihydroxy-4'-methoxydihydrochalcone
alt_id: CHEBI:19223
alt_id: CHEBI:832
is_a: CHEBI:23086

[Term]
id: CHEBI:27916
name: 2'-Hydroxychalcone
alt_id: CHEBI:840
alt_id: CHEBI:19265
is_a: CHEBI:23086

[Term]
id: CHEBI:27618
name: chalcone
alt_id: CHEBI:3571
alt_id: CHEBI:23085
def: "A styrene that has formula C15H12O." []
synonym: "1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-benzylideneacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "beta-phenylacrylophenone" RELATED [NIST Chemistry WebBook:]
synonym: "styryl phenyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "beta-benzoylstyrene" RELATED [NIST Chemistry WebBook:]
synonym: "Chalkon" RELATED [ChEBI:]
synonym: "Benzylideneacetophenone" RELATED [KEGG COMPOUND:]
synonym: "Chalcone" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diphenyl-2-propen-1-one" RELATED [KEGG COMPOUND:]
synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26799
is_a: CHEBI:23086

[Term]
id: CHEBI:48965
name: trans-chalcone
def: "A chalcone that has formula C15H12O." []
synonym: "(2E)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl trans-styryl ketone" RELATED [ChemIDplus:]
synonym: "(E)-chalcone" RELATED [ChemIDplus:]
synonym: "phenyl (E)--2-phenylethenyl ketone" RELATED [ChemIDplus:]
synonym: "trans-benzalacetophenone" RELATED [ChemIDplus:]
synonym: "(E)-1,3-diphenyl-2-propen-1-one" RELATED [ChemIDplus:]
synonym: "trans-benzylideneacetophenone" RELATED [ChemIDplus:]
synonym: "(2E)-1,3-diphenyl-2-propen-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-benzylideneacetophenone" RELATED [ChemIDplus:]
synonym: "C15H12O" RELATED FORMULA [ChEBI:]
synonym: "O=C(\\C=C\\c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27618

[Term]
id: CHEBI:48966
name: cis-chalcone
def: "A chalcone that has formula C15H12O." []
synonym: "(2Z)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O" RELATED FORMULA [ChEBI:]
synonym: "O=C(c1ccccc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27618

[Term]
id: CHEBI:27655
name: Davidigenin
alt_id: CHEBI:23562
alt_id: CHEBI:4332
is_a: CHEBI:23086

[Term]
id: CHEBI:28106
name: Isobavachalcone
alt_id: CHEBI:24881
alt_id: CHEBI:5984
is_a: CHEBI:23086

[Term]
id: CHEBI:18131
name: licodione
alt_id: CHEBI:25033
alt_id: CHEBI:6454
alt_id: CHEBI:14505
def: "A chalcone that has formula C15H12O5." []
synonym: "1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Licodione" EXACT [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIEKMEBGIJSGGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23086

[Term]
id: CHEBI:15789
name: 2'-O-methyllicodione
alt_id: CHEBI:11393
alt_id: CHEBI:846
alt_id: CHEBI:19230
def: "An aromatic ether that has formula C16H14O5." []
synonym: "1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-O-Methyllicodione" EXACT [KEGG COMPOUND:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMOSJPZKOKLUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:10836
name: 2',3,4,4',6'-pentahydroxychalcone
def: "A chalcone that has formula C15H12O6." []
synonym: "2',3,4,4',6'-pentahydroxychalcone" EXACT [UniProt:]
synonym: "Eriodictyol chalcone" RELATED [KEGG COMPOUND:]
synonym: "3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRBYNQCDRNZCNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23086

[Term]
id: CHEBI:48967
name: trans-2',3,4,4',6'-pentahydroxychalcone
def: "A 2',3,4,4',6'-pentahydroxychalcone that has formula C15H12O6." []
synonym: "(2E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRBYNQCDRNZCNX-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10836

[Term]
id: CHEBI:519567
name: 2'-O-methylisoliquiritigenin
def: "A chalcone compound having hydroxy substituents at the 4- and 4'-positions and a methoxy substituent at the 2'-position." []
synonym: "4,4'-dihydroxy-2'-methoxychalcone" RELATED [ChEMBL:]
synonym: "(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-O-methylisoliquiritigenin" EXACT [UniProt:]
synonym: "C16H14O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PACBGANPVNHGNP-RUDMXATFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23086

[Term]
id: CHEBI:310312
name: isoliquiritigenin
alt_id: CHEBI:6022
alt_id: CHEBI:43173
def: "trans-Chalcone hydroxylated at C-2', -4 and -4'.  It is a precursor to many flavonones in many plants." []
synonym: "isoliquiritigenin" EXACT [UniProt:]
synonym: "(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone" RELATED [ChEMBL:]
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,2',4'-Trihydroxychalcone" RELATED [ChemIDplus:]
synonym: "Isoliquiritigenin" EXACT [KEGG COMPOUND:]
synonym: "2',4,4'-Trihydroxychalcone" RELATED [ChemIDplus:]
synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23086

[Term]
id: CHEBI:16968
name: 1,8-diazacyclotetradecane-2,9-dione
alt_id: CHEBI:562
alt_id: CHEBI:18957
alt_id: CHEBI:11183
def: "A ketone that has formula C12H22N2O2." []
synonym: "1,8-diazacyclotetradecane-2,9-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-Diazacyclotetradecane-2,9-dione" EXACT [KEGG COMPOUND:]
synonym: "C12H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCCNC(=O)CCCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HERSSAVMHCMYSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:17700
name: undecan-2-one
alt_id: CHEBI:19792
alt_id: CHEBI:1280
alt_id: CHEBI:11658
def: "A ketone that has formula C11H22O." []
synonym: "undecan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hendecanone" RELATED [ChEBI:]
synonym: "2-Undecanone" RELATED [KEGG COMPOUND:]
synonym: "Methyl nonyl ketone" RELATED [KEGG COMPOUND:]
synonym: "2-Hendecanone" RELATED [KEGG COMPOUND:]
synonym: "C11H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:20485
name: 4H-pyrid-4-one
is_a: CHEBI:17087

[Term]
id: CHEBI:28630
name: 3-hydroxypyridin-4(1H)-one
alt_id: CHEBI:1511
alt_id: CHEBI:20031
alt_id: CHEBI:20048
alt_id: CHEBI:11818
def: "A 4H-pyrid-4-one that has formula C5H5NO2." []
synonym: "3-hydroxy-4(1H)-pyridinone" RELATED [ChemIDplus:]
synonym: "3-hydroxypyridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-4-pyridone" RELATED [ChemIDplus:]
synonym: "3-hydroxypyridine-4-one" RELATED [ChemIDplus:]
synonym: "3-Hydroxypyridin-4(1H)-one" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-4H-pyrid-4-one" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-4(1H)-pyridinone" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]ccc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCUUVWCJGRQCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20485
is_a: CHEBI:20485

[Term]
id: CHEBI:22187
name: acetophenones
is_a: CHEBI:17087

[Term]
id: CHEBI:27538
name: 4-chloroacetophenone
alt_id: CHEBI:1801
alt_id: CHEBI:20330
is_a: CHEBI:36683
is_a: CHEBI:22187

[Term]
id: CHEBI:28758
name: 2',6'-Dihydroxy-4'-methoxyacetophenone
alt_id: CHEBI:19222
alt_id: CHEBI:831
is_a: CHEBI:22187

[Term]
id: CHEBI:28242
name: 4'-Hydroxy-3'-prenylacetophenone
alt_id: CHEBI:1731
alt_id: CHEBI:20255
is_a: CHEBI:22187

[Term]
id: CHEBI:28735
name: 4-Nitroacetophenone
alt_id: CHEBI:1908
alt_id: CHEBI:20454
is_a: CHEBI:22187

[Term]
id: CHEBI:24668
name: hydroxyacetophenone
is_a: CHEBI:22187

[Term]
id: CHEBI:23776
name: dihydroxyacetophenone
is_a: CHEBI:24668

[Term]
id: CHEBI:18414
name: 2',4'-dihydroxyacetophenone
alt_id: CHEBI:19221
alt_id: CHEBI:830
def: "A dihydroxyacetophenone that has formula C8H8O3." []
synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Acetylresorcinol" RELATED [ChemIDplus:]
synonym: "2,4-Dihydroxyacetophenone" RELATED [KEGG COMPOUND:]
synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "Resacetophenone" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23776

[Term]
id: CHEBI:19868
name: 3,4'-dihydroxyacetophenone
is_a: CHEBI:23776

[Term]
id: CHEBI:35164
name: 2,4'-dihydroxyacetophenone
alt_id: CHEBI:31127
alt_id: CHEBI:11433
synonym: "2-hydroxy-1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenacyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "2,4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "OCC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23776

[Term]
id: CHEBI:25387
name: monohydroxyacetophenone
is_a: CHEBI:24668

[Term]
id: CHEBI:27769
name: 2',6'-Dimethoxy-4'-hydroxyacetophenone
alt_id: CHEBI:833
alt_id: CHEBI:19224
is_a: CHEBI:25387

[Term]
id: CHEBI:28341
name: 2-Hydroxyacetophenone
alt_id: CHEBI:19625
alt_id: CHEBI:1144
is_a: CHEBI:25387

[Term]
id: CHEBI:28032
name: 4'-hydroxyacetophenone
alt_id: CHEBI:20257
alt_id: CHEBI:1732
def: "A monohydroxyacetophenone that has formula C8H8O2." []
synonym: "4-Hydroxyacetophenone" RELATED [ChemIDplus:]
synonym: "4-Acetylphenol" RELATED [ChemIDplus:]
synonym: "p-Hydroxyphenyl methyl ketone" RELATED [ChemIDplus:]
synonym: "para-Hydroxyacetophenone" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl p-hydroxyphenyl ketone" RELATED [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-hydroxyphenyl)ethan-1-one" RELATED [ChEBI:]
synonym: "p-Hydroxyacetophenone" RELATED [ChemIDplus:]
synonym: "4'-Hydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXFPEBPIARQUIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25387

[Term]
id: CHEBI:2440
name: acrovestone
def: "An acetophenone that has formula C32H42O8." []
synonym: "1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrovestone" EXACT [KEGG COMPOUND:]
synonym: "C32H42O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLFWXYAHGSXKAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22187

[Term]
id: CHEBI:2404
name: acetosyringone
def: "An acetophenone that has formula C10H12O4." []
synonym: "1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3,5-dimethoxyacetophenone" RELATED [ChEBI:]
synonym: "4'-Hydroxy-3',5'-dimethoxyacetophenone" RELATED [ChemIDplus:]
synonym: "Acetosyringone" EXACT [KEGG COMPOUND:]
synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJOBTAOGJIWAGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22187

[Term]
id: CHEBI:22726
name: benzophenones
is_a: CHEBI:17087

[Term]
id: CHEBI:23135
name: chlorobenzophenone
is_a: CHEBI:22726
is_a: CHEBI:36683

[Term]
id: CHEBI:27519
name: 4,4'-Dichlorobenzophenone
alt_id: CHEBI:20261
alt_id: CHEBI:1739
is_a: CHEBI:23135

[Term]
id: CHEBI:5001
name: fenofibrate
def: "A chlorobenzophenone that has formula C20H21ClO4." []
synonym: "FNF" RELATED [DrugBank:]
synonym: "Procetofen" RELATED [ChemIDplus:]
synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" RELATED [ChemIDplus:]
synonym: "Finofibrate" RELATED [DrugBank:]
synonym: "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate" RELATED [ChemIDplus:]
synonym: "Lipantil (TN)" RELATED [KEGG DRUG:]
synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" RELATED [ChemIDplus:]
synonym: "Fenofibrate" EXACT [KEGG COMPOUND:]
synonym: "Tricor (TN)" RELATED [KEGG DRUG:]
synonym: "C20H21ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23135
is_a: CHEBI:36243

[Term]
id: CHEBI:24677
name: hydroxybenzophenone
def: "Any benzophenone into which is substituted one or more hydroxy groups." []
is_a: CHEBI:22726

[Term]
id: CHEBI:15718
name: 2,3',4,6-tetrahydroxybenzophenone
alt_id: CHEBI:11406
alt_id: CHEBI:861
alt_id: CHEBI:19291
def: "A hydroxybenzophenone that has formula C13H10O5." []
synonym: "(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3',4,6-Tetrahydroxybenzophenone" EXACT [KEGG COMPOUND:]
synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWRYPHZJTWQLFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24677

[Term]
id: CHEBI:28233
name: 2,4,6-Trihydroxybenzophenone
alt_id: CHEBI:899
alt_id: CHEBI:19335
is_a: CHEBI:24677

[Term]
id: CHEBI:34283
name: oxybenzone
alt_id: CHEBI:569732
def: "A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively." []
synonym: "2-Benzoyl-5-methoxyphenol" RELATED [DrugBank:]
synonym: "4-Methoxy-2-hydroxybenzophenone" RELATED [DrugBank:]
synonym: "oxibenzona" RELATED INN [ChemIDplus:]
synonym: "oxybenzone" RELATED INN [ChemIDplus:]
synonym: "2-Hydroxy-4-methoxybenzophenone" RELATED [KEGG COMPOUND:]
synonym: "Benzophenone-3" RELATED [ChemIDplus:]
synonym: "(2-hydroxy-4-methoxyphenyl)(phenyl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxybenzonum" RELATED INN [ChemIDplus:]
synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C(=O)c2ccccc2)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24677

[Term]
id: CHEBI:41308
name: benzophenone
alt_id: CHEBI:3034
alt_id: CHEBI:41306
def: "The simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups." []
synonym: "Ph2CO" RELATED [ChEBI:]
synonym: "benzophenone" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-oxodiphenylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-oxoditane" RELATED [NIST Chemistry WebBook:]
synonym: "Diphenyl ketone" RELATED [KEGG COMPOUND:]
synonym: "benzoylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Benzophenone" EXACT [KEGG COMPOUND:]
synonym: "DIPHENYLMETHANONE" RELATED [PDBeChem:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22726

[Term]
id: CHEBI:48948
name: demethylsulochrin
def: "A benzoic acid that has formula C16H14O7." []
synonym: "desmethylsulochrin" RELATED [ChEBI:]
synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMNMFMYKFRXRFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58760
is_a: CHEBI:22723

[Term]
id: CHEBI:16159
name: sulochrin
alt_id: CHEBI:26838
alt_id: CHEBI:9353
alt_id: CHEBI:15142
def: "A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid." []
synonym: "methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulochrin" EXACT [KEGG COMPOUND:]
synonym: "C17H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJRLSCDUYLRBIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22726
is_a: CHEBI:33308
is_a: CHEBI:33853

[Term]
id: CHEBI:6128
name: ketoprofen
def: "A benzophenone that has formula C16H14O3." []
synonym: "2-(3-Benzoylphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "m-Benzoylhydratropic acid" RELATED [ChemIDplus:]
synonym: "Orudis (TN)" RELATED [KEGG DRUG:]
synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" RELATED [NIST Chemistry WebBook:]
synonym: "3-Benzoylhydratropic acid" RELATED [ChemIDplus:]
synonym: "2-(3-benzoylphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ketoprofen" EXACT [KEGG COMPOUND:]
synonym: "C16H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22726

[Term]
id: CHEBI:240107
name: bromfenac
def: "Amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." []
synonym: "bromfenacum" RELATED INN [ChemIDplus:]
synonym: "[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid" RELATED [ChEMBL:]
synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "bromfenac" RELATED INN [ChemIDplus:]
synonym: "bromfenaco" RELATED INN [ChemIDplus:]
synonym: "C15H12BrNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22726
is_a: CHEBI:48975
is_a: CHEBI:33856
relationship: is_conjugate_acid_of CHEBI:59175
is_a: CHEBI:37141

[Term]
id: CHEBI:22951
name: butanone
is_a: CHEBI:17087

[Term]
id: CHEBI:15951
name: 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
alt_id: CHEBI:1583
alt_id: CHEBI:20111
alt_id: CHEBI:11850
def: "A butanone that has formula C11H14O4." []
synonym: "3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT [KEGG COMPOUND:]
synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22951

[Term]
id: CHEBI:38563
name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one
def: "A butanone that has formula C7H14OS." []
synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethyl-1-methylmercapto-2-butanone" RELATED [ChEBI:]
synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one" RELATED [ChemIDplus:]
synonym: "3,3-Dimethyl-1-methylthio-2-butanone" RELATED [ChemIDplus:]
synonym: "C7H14OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSCC(=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHHUUPYWCAKNBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22951
is_a: CHEBI:22327

[Term]
id: CHEBI:38564
name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime
def: "A ketoxime that has formula C7H15NOS." []
synonym: "3,3-Dimethyl-1-methylthio-2-butanone oxime" RELATED [ChemIDplus:]
synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one oxime" RELATED [ChemIDplus:]
synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NOS" RELATED FORMULA [ChemIDplus:]
synonym: "CSCC(=NO)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMNXDZQBHMQKLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983

[Term]
id: CHEBI:38549
name: thiofanox
def: "A carbamate ester that has formula C9H18N2O2S." []
synonym: "Thiofanocarb" RELATED [ChemIDplus:]
synonym: "3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime" RELATED [NIST Chemistry WebBook:]
synonym: "Dacamox" RELATED [ChemIDplus:]
synonym: "3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime" RELATED [ChemIDplus:]
synonym: "1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide" RELATED [ChemIDplus:]
synonym: "C9H18N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)ON=C(CSC)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZSVSABTBYGOQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:59052
name: 1,1-dihydroxy-3-ethoxy-2-butanone
def: "A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position." []
synonym: "ketoxalum" RELATED INN [ChemIDplus:]
synonym: "beta-Ethoxy-alpha-ketobutyraldehyde" RELATED [ChemIDplus:]
synonym: "kethoxal" RELATED INN [SUBMITTER:]
synonym: "3-ethoxy-1,1-dihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chetossale" RELATED [ChemIDplus:]
synonym: "3-Ethoxy-1,1-dihydroxy-2-butanone" RELATED [ChemIDplus:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "CCOC(C)C(=O)C(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRCRRHNVYVFNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22951

[Term]
id: CHEBI:18044
name: dialkyl ketone
alt_id: CHEBI:4485
alt_id: CHEBI:23663
alt_id: CHEBI:14136
synonym: "dialkyl ketones" RELATED [ChEBI:]
synonym: "Dialkyl ketone" EXACT [KEGG COMPOUND:]
synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:7612
name: nonacosan-10-one
def: "A dialkyl ketone that has formula C29H58O." []
synonym: "Nonacosan-10-one" EXACT [KEGG COMPOUND:]
synonym: "nonacosan-10-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ginnone" RELATED [KEGG COMPOUND:]
synonym: "C29H58O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPVRGRJHOPAZOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:7613
is_a: CHEBI:18044

[Term]
id: CHEBI:50139
name: heptan-3-one
def: "A dialkyl ketone that has formula C7H14O." []
synonym: "Ethyl n-butyl ketone" RELATED [ChemIDplus:]
synonym: "Ethyl-n-butyl ketone" RELATED [ChemIDplus:]
synonym: "Aethylbutylketon" RELATED [ChemIDplus:]
synonym: "3-Heptanone" RELATED [ChemIDplus:]
synonym: "Butyl ethyl ketone" RELATED [ChemIDplus:]
synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Butyl ethyl ketone" RELATED [ChemIDplus:]
synonym: "Ethylbutylcetone" RELATED [ChemIDplus:]
synonym: "C7H14O" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCC(=O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGAZZOYFWWSOGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18044

[Term]
id: CHEBI:6807
name: methadone
synonym: "(+-)-methadone" RELATED [ChemIDplus:]
synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methadonum" RELATED INN [ChemIDplus:]
synonym: "dl-Methadone" RELATED [NIST Chemistry WebBook:]
synonym: "methadone" RELATED INN [ChemIDplus:]
synonym: "6-Dimethylamino-4,4-diphenyl-3-heptanone" RELATED [NIST Chemistry WebBook:]
synonym: "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:5658
name: hentriacontan-16-one
def: "A dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group." []
synonym: "dipentadecyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "Hentriacontan-16-one" EXACT [KEGG COMPOUND:]
synonym: "hentriacontan-16-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitone" RELATED [ChemIDplus:]
synonym: "16-Hentriacontanone" RELATED [KEGG COMPOUND:]
synonym: "C31H62O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNRFDARCMOHDBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5659
is_a: CHEBI:18044

[Term]
id: CHEBI:24523
name: heptenone
is_a: CHEBI:17087

[Term]
id: CHEBI:16310
name: sulcatone
alt_id: CHEBI:9324
alt_id: CHEBI:26818
alt_id: CHEBI:15134
def: "A heptenone that has formula C8H14O." []
synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG COMPOUND:]
synonym: "Sulcatone" EXACT [KEGG COMPOUND:]
synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG COMPOUND:]
synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI:]
synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI:]
synonym: "C8H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24523

[Term]
id: CHEBI:24573
name: hexanone
is_a: CHEBI:17087

[Term]
id: CHEBI:18351
name: 4-hydroxyhexan-3-one
alt_id: CHEBI:1866
alt_id: CHEBI:20379
alt_id: CHEBI:11995
def: "A hexanone that has formula C6H12O2." []
synonym: "4-hydroxyhexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-hexanone" RELATED [KEGG COMPOUND:]
synonym: "Propioin" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyhexan-3-one" EXACT [KEGG COMPOUND:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)C(=O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCYVGUCBRYGTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24573

[Term]
id: CHEBI:24581
name: hexenone
is_a: CHEBI:17087

[Term]
id: CHEBI:25579
name: nonanone
is_a: CHEBI:17087

[Term]
id: CHEBI:29064
name: 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
alt_id: CHEBI:552
alt_id: CHEBI:11177
alt_id: CHEBI:18947
def: "A nonanone that has formula C10H16O3." []
synonym: "1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT [KEGG COMPOUND:]
synonym: "1,6,6-trimethyl-2,7-dioxabicyclo-[3.2.2]nonan-3-one" RELATED [ChEBI:]
synonym: "C10H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)OC2(C)CCC1CC(=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAUZXNDCPVMFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25579

[Term]
id: CHEBI:16111
name: nonane-4,6-dione
alt_id: CHEBI:7615
alt_id: CHEBI:25577
alt_id: CHEBI:14664
def: "A nonanone that has formula C9H16O2." []
synonym: "nonane-4,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonane-4,6-dione" EXACT [KEGG COMPOUND:]
synonym: "C9H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(=O)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDYWPVCQPUPOJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25579

[Term]
id: CHEBI:25892
name: pentanone
is_a: CHEBI:17087

[Term]
id: CHEBI:26188
name: polyketide
def: "Natural compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." []
synonym: "polyketide" EXACT [ChEBI:]
synonym: "polyketides" RELATED [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:26895
name: tetracyclines
def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." []
is_a: CHEBI:26188
is_a: CHEBI:25480
relationship: has_parent_hydride CHEBI:32600

[Term]
id: CHEBI:15808
name: 12-dehydrotetracycline
alt_id: CHEBI:11316
alt_id: CHEBI:739
alt_id: CHEBI:19136
def: "The 12-dehydro derivative of tetracycline." []
synonym: "(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Dehydrotetracycline" EXACT [KEGG COMPOUND:]
synonym: "C22H22N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUAVZCXHIINBQU-ILGMQVKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:28461
name: 4-Dedimethyl-6-dehydro-anhydrotetracycline
alt_id: CHEBI:1818
alt_id: CHEBI:20354
is_a: CHEBI:26895

[Term]
id: CHEBI:28392
name: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
alt_id: CHEBI:20355
alt_id: CHEBI:1819
is_a: CHEBI:26895

[Term]
id: CHEBI:28408
name: 4-Dedimethylamino-4-oxo-anhydrotetracycline
alt_id: CHEBI:1820
alt_id: CHEBI:20356
is_a: CHEBI:26895

[Term]
id: CHEBI:17146
name: anhydrotetracycline
alt_id: CHEBI:2728
alt_id: CHEBI:13833
alt_id: CHEBI:22559
def: "A tetracycline that has formula C22H22N2O7." []
synonym: "(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anhydrotetracycline" EXACT [KEGG COMPOUND:]
synonym: "C22H22N2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXCVEERYMJZMMM-DOCRCCHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:27644
name: Chlortetracycline
alt_id: CHEBI:23164
alt_id: CHEBI:3653
is_a: CHEBI:26895

[Term]
id: CHEBI:27701
name: oxytetracycline
alt_id: CHEBI:521157
alt_id: CHEBI:596903
alt_id: CHEBI:25811
alt_id: CHEBI:7871
def: "A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae." []
synonym: "5-Hydroxytetracycline" RELATED [ChemIDplus:]
synonym: "Oxytetracycline (anhydrous)" RELATED [ChemIDplus:]
synonym: "Oxyterracine" RELATED [ChemIDplus:]
synonym: "oxitetraciclina" RELATED INN [ChemIDplus:]
synonym: "Oxyterracin" RELATED [ChemIDplus:]
synonym: "oxytetracyclinum" RELATED INN [ChemIDplus:]
synonym: "Oxytetracyclin" RELATED [ChemIDplus:]
synonym: "(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxytetracycline amphoteric" RELATED [ChemIDplus:]
synonym: "C22H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWVCMVBTMGNXQD-PXOLEDIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:27902
name: tetracycline
alt_id: CHEBI:26894
alt_id: CHEBI:45729
alt_id: CHEBI:9474
def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." []
synonym: "Liquamycin" RELATED [ChemIDplus:]
synonym: "tetracycline" EXACT [ChEBI:]
synonym: "Tetracyclin" RELATED [ChEBI:]
synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:]
synonym: "Deschlorobiomycin" RELATED [ChemIDplus:]
synonym: "Anhydrotetracycline" RELATED [DrugBank:]
synonym: "Tsiklomitsin" RELATED [ChemIDplus:]
synonym: "tetracycline" RELATED INN [ChemIDplus:]
synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracyclinum" RELATED INN [ChemIDplus:]
synonym: "Abramycin" RELATED [ChemIDplus:]
synonym: "Tetrazyklin" RELATED [ChEBI:]
synonym: "TETRACYCLINE" EXACT [PDBeChem:]
synonym: "Tetracycline" EXACT [KEGG COMPOUND:]
synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:25333
name: pretetramide
synonym: "pretetramides" RELATED [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:26895

[Term]
id: CHEBI:28464
name: 4-hydroxy-6-methylpretetramide
alt_id: CHEBI:1849
alt_id: CHEBI:20385
is_a: CHEBI:25333

[Term]
id: CHEBI:27879
name: 6-methylpretetramide
alt_id: CHEBI:2217
alt_id: CHEBI:20742
is_a: CHEBI:25333

[Term]
id: CHEBI:50694
name: minocycline
alt_id: CHEBI:6939
alt_id: CHEBI:44053
def: "A tetracenomycin that has formula C23H27N3O7." []
synonym: "minociclinum" RELATED INN [DrugBank:]
synonym: "minociclina" RELATED INN [DrugBank:]
synonym: "minocycline" RELATED INN [ChemIDplus:]
synonym: "7-Dimethylamino-6-demethyl-6-deoxytetracycline" RELATED [ChemIDplus:]
synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Minocycline" EXACT [KEGG COMPOUND:]
synonym: "(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:]
synonym: "C23H27N3O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYKFCLLONBREIL-KVUCHLLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895
is_a: CHEBI:48132

[Term]
id: CHEBI:50845
name: doxycycline
alt_id: CHEBI:42135
alt_id: CHEBI:4713
def: "Tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." []
synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "doxycyclinum" RELATED INN [ChemIDplus:]
synonym: "5-hydroxy-alpha-6-deoxytetracycline" RELATED [ChemIDplus:]
synonym: "doxycycline" RELATED INN [KEGG DRUG:]
synonym: "Vibramycin" RELATED BRAND_NAME [DrugBank:]
synonym: "doxycycline (anhydrous)" RELATED [ChemIDplus:]
synonym: "Supracyclin" RELATED BRAND_NAME [DrugBank:]
synonym: "doxiciclina" RELATED INN [ChemIDplus:]
synonym: "Doxycyclin" RELATED [ChEBI:]
synonym: "Jenacyclin" RELATED BRAND_NAME [DrugBank:]
synonym: "6alpha-deoxy-5-oxytetracycline" RELATED [ChemIDplus:]
synonym: "(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:]
synonym: "Doxycycline" EXACT [KEGG COMPOUND:]
synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:60648
name: doxycycline monohydrate
def: "The monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." []
synonym: "doxycycline" RELATED INN [ChemIDplus:]
synonym: "doxycycline hydrate" RELATED [ChEBI:]
synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N2O9" RELATED FORMULA [ChEBI:]
synonym: "O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQTWDDCIUJNLTR-CVHRZJFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59040
name: lymecycline
def: "Lymecycline is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the \"active transport\" process across the intestinal wall." []
synonym: "limeciclina" RELATED INN [ChemIDplus:]
synonym: "lymecyclinum" RELATED INN [ChemIDplus:]
synonym: "N-Lysinomethyltetracycline" RELATED [ChemIDplus:]
synonym: "N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine" RELATED [ChemIDplus:]
synonym: "Tetracycline-L-methylenelysine" RELATED [ChemIDplus:]
synonym: "N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline" RELATED [ChemIDplus:]
synonym: "lymecycline" RELATED INN [KEGG DRUG:]
synonym: "Tetracycline-L-methylene lysine" RELATED [ChemIDplus:]
synonym: "N(6)-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]carbonyl}amino)methyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide" RELATED [ChemIDplus:]
synonym: "C29H38N4O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:59589
name: clomocycline
def: "Tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia." []
synonym: "clomocyclina" RELATED INN [ChemIDplus:]
synonym: "clomocyclinum" RELATED INN [ChemIDplus:]
synonym: "chlormethylenecycline" RELATED [DrugBank:]
synonym: "clomocycline" RELATED INN [ChemIDplus:]
synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H25ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJGDLRSSCNAKGL-KMVLDZISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:4392
name: demeclocycline
alt_id: CHEBI:554084
def: "Tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective." []
synonym: "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChEBI:]
synonym: "demeclocycline" RELATED INN [ChemIDplus:]
synonym: "DMCTC" RELATED [KEGG DRUG:]
synonym: "demeclocyclinum" RELATED INN [ChemIDplus:]
synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "demeclociclina" RELATED INN [ChemIDplus:]
synonym: "demethylchlortetracycline" RELATED [KEGG DRUG:]
synonym: "6-demethyl-7-chlorotetracycline" RELATED [ChemIDplus:]
synonym: "DMCT" RELATED [ChemIDplus:]
synonym: "7-chloro-6-demethyltetracycline" RELATED [ChEBI:]
synonym: "Demeclocycline" EXACT [ChEMBL:]
synonym: "C21H21ClN2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMTDIUIBLCQGJB-SEYHBJAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:149836
name: tigecycline
alt_id: CHEBI:473970
alt_id: CHEBI:29696
def: "Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms." []
synonym: "(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:]
synonym: "(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H39N5O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26895

[Term]
id: CHEBI:48120
name: anthracycline
def: "Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine." []
synonym: "anthracyclines" RELATED [ChEBI:]
synonym: "anthracycline" EXACT [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:49322
name: anthracycline antibiotic
alt_id: CHEBI:22573
alt_id: CHEBI:22574
def: "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity." []
synonym: "anthracycline antibiotics" RELATED [ChEBI:]
synonym: "anthracyclines" RELATED [ChEBI:]
is_a: CHEBI:48120

[Term]
id: CHEBI:28748
name: doxorubicin
alt_id: CHEBI:22270
alt_id: CHEBI:2496
alt_id: CHEBI:42031
def: "An anthracycline antibiotic that has formula C27H29NO11." []
synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:]
synonym: "14-hydroxydaunomycin" RELATED [ChemIDplus:]
synonym: "14-hydroxydaunorubicine" RELATED [ChemIDplus:]
synonym: "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione" RELATED [ChemIDplus:]
synonym: "doxorubicinum" RELATED INN [ChemIDplus:]
synonym: "doxorubicine" RELATED INN [ChemIDplus:]
synonym: "doxorubicin" RELATED INN [ChemIDplus:]
synonym: "Adriamycin" RELATED [KEGG COMPOUND:]
synonym: "Doxorubicin" EXACT [KEGG COMPOUND:]
synonym: "DOXORUBICIN" EXACT [PDBeChem:]
synonym: "C27H29NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:32600
is_a: CHEBI:35315
is_a: CHEBI:36141
is_a: CHEBI:48120
is_a: CHEBI:49322
is_a: CHEBI:47779

[Term]
id: CHEBI:42053
name: nemorubicin
def: "An anthracycline antibiotic that has formula C32H37NO13." []
synonym: "3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin" RELATED [ChEBI:]
synonym: "3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:]
synonym: "Methoxymorpholino-doxorubicin" RELATED [ChemIDplus:]
synonym: "(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside" RELATED [ChemIDplus:]
synonym: "Methoxymorpholinyl doxorubicin" RELATED [ChEBI:]
synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H37NO13" RELATED FORMULA [ChemIDplus:]
synonym: "CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTMCWCONSULRHO-UHQPFXKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785
is_a: CHEBI:49322

[Term]
id: CHEBI:41576
name: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin
def: "A nitrile that has formula C32H34N2O12." []
synonym: "3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin" RELATED [ChemIDplus:]
synonym: "Cyanomorpholinoadriamycin" RELATED [ChemIDplus:]
synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:]
synonym: "C32H34N2O12" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIMDLWDNDGKDTJ-QLKYHASDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785
is_a: CHEBI:18379

[Term]
id: CHEBI:41919
name: 1-O-demethyl-6-deoxydoxorubicin
def: "A morpholine that has formula C26H27NO10." []
synonym: "(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-DEMETHYL-6-DEOXYDOXORUBICIN" EXACT [PDBeChem:]
synonym: "C26H27NO10" RELATED FORMULA [PDBeChem:]
synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROILTUODAPUWLG-NRFWZUBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:47897
name: 4'-deoxy-4'-iododoxorubicin
def: "An organoiodine compound that has formula C27H28INO10." []
synonym: "4'-Iodo-4'-deoxydoxorubicin" RELATED [ChemIDplus:]
synonym: "(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iododoxorubicin" RELATED [ChemIDplus:]
synonym: "C27H28INO10" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_acid_of CHEBI:42037

[Term]
id: CHEBI:42037
name: 4'-deoxy-4'-iododoxorubicinium
def: "An organoiodine compound that has formula C27H29INO10." []
synonym: "4'-DEOXY-4'-IODODOXORUBICIN" RELATED [PDBeChem:]
synonym: "(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H29INO10" RELATED FORMULA [PDBeChem:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_base_of CHEBI:47897

[Term]
id: CHEBI:47898
name: 4'-epidoxorubicin
def: "An anthracycline that is the 4'-epi-isomer of doxorubicin." []
synonym: "pidorubicinum" RELATED [ChemIDplus:]
synonym: "epirubicina" RELATED [ChemIDplus:]
synonym: "epirubicinum" RELATED [ChemIDplus:]
synonym: "pidorubicine" RELATED [ChemIDplus:]
synonym: "Epiadriamycin" RELATED [ChemIDplus:]
synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "epirubicin" RELATED INN [ChemIDplus:]
synonym: "4'-Epiadriamycin" RELATED [ChemIDplus:]
synonym: "pidorubicina" RELATED [ChemIDplus:]
synonym: "epirubicine" RELATED [ChemIDplus:]
synonym: "C27H29NO11" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:41983
is_a: CHEBI:36141
is_a: CHEBI:48120
is_a: CHEBI:35315
is_a: CHEBI:49322
is_a: CHEBI:47779

[Term]
id: CHEBI:42068
name: idarubicin
alt_id: CHEBI:42066
alt_id: CHEBI:35758
def: "An anthracycline antibiotic that has formula C26H27NO9." []
synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:]
synonym: "4-Demethoxydaunorubicin" RELATED [ChemIDplus:]
synonym: "5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-" RELATED [ChemIDplus:]
synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Demethoxydaunomycin" RELATED [ChemIDplus:]
synonym: "C26H27NO9" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDXDZDZNSLXDNA-TZNDIEGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49322
is_a: CHEBI:35315
relationship: has_parent_hydride CHEBI:32600

[Term]
id: CHEBI:31856
name: mithramycin
synonym: "Mithramycine" RELATED [ChemIDplus:]
synonym: "aureolic acid" RELATED [ChemIDplus:]
synonym: "Plicamycine" RELATED [ChemIDplus:]
synonym: "Plicamycin" RELATED [KEGG DRUG:]
synonym: "Plicamycinum" RELATED [ChEBI:]
synonym: "Mithracin" RELATED [KEGG DRUG:]
synonym: "(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mithramycinum" RELATED [ChemIDplus:]
synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFCUWKMKBJTWLW-BKHRDMLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:49322
is_a: CHEBI:52513

[Term]
id: CHEBI:31181
name: aklavinone
def: "An anthracycline that has formula C22H20O8." []
synonym: "Aklavinone" EXACT [KEGG COMPOUND:]
synonym: "Aklavinon" RELATED [ChEBI:]
synonym: "methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aclavinone" RELATED [ChemIDplus:]
synonym: "C22H20O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RACGRCLGVYXIAO-YOKWENHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48120

[Term]
id: CHEBI:41977
name: daunorubicin
alt_id: CHEBI:41970
alt_id: CHEBI:4330
alt_id: CHEBI:23560
def: "An anthracycline that has formula C27H29NO10." []
synonym: "daunorubicin" RELATED INN [ChemIDplus:]
synonym: "daunorubicinum" RELATED INN [ChemIDplus:]
synonym: "DAUNOMYCIN" RELATED [PDBeChem:]
synonym: "(+)-daunomycin" RELATED [ChemIDplus:]
synonym: "(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione" RELATED [ChemIDplus:]
synonym: "acetyladriamycin" RELATED [ChemIDplus:]
synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "leukaemomycin C" RELATED [ChemIDplus:]
synonym: "Daunorubicin" EXACT [KEGG COMPOUND:]
synonym: "Daunomycin" RELATED [KEGG COMPOUND:]
synonym: "C27H29NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48120
relationship: has_parent_hydride CHEBI:32600
is_a: CHEBI:22507

[Term]
id: CHEBI:44504
name: nogalamycin
def: "An anthracycline that has formula C39H49NO16." []
synonym: "Nogalamycinum" RELATED [ChemIDplus:]
synonym: "NOGALAMYCIN" EXACT [PDBeChem:]
synonym: "Nogalamycine" RELATED [ChemIDplus:]
synonym: "C39H49NO16" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12C[C@@H](C[C@](C)(O1)c1cc(O)c3C(=O)c4c(O)c5[C@H](C[C@](C)(O)[C@H](C(=O)OC)c5cc4C(=O)c3c1C2)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]1OC)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAZYQGHSTXUZJF-ZBRHGPMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48120

[Term]
id: CHEBI:25106
name: macrolide
def: "A macrocyclic lactone with a ring of twelve or more members." []
synonym: "macrolides" RELATED [ChEBI:]
synonym: "macrolide" EXACT [ChEBI:]
synonym: "Makrolid" RELATED [ChEBI:]
synonym: "macrolides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:25000
is_a: CHEBI:26188

[Term]
id: CHEBI:25105
name: macrolide antibiotic
def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." []
synonym: "macrolide antibiotics" RELATED [ChEBI:]
synonym: "Makrolidantibiotika" RELATED [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:23953
name: erythromycins
is_a: CHEBI:25105

[Term]
id: CHEBI:48923
name: erythromycin
def: "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus)." []
synonym: "eritromicina" RELATED [ChEBI:]
synonym: "erythromycine" RELATED [ChEBI:]
is_a: CHEBI:23953

[Term]
id: CHEBI:42355
name: erythromycin A
alt_id: CHEBI:112506
alt_id: CHEBI:23950
alt_id: CHEBI:42352
alt_id: CHEBI:4841
alt_id: CHEBI:4843
alt_id: CHEBI:28672
def: "An erythromycin that has formula C37H67NO13." []
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythromycin" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythromycine" RELATED INN [ChemIDplus:]
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:]
synonym: "3''-O-demethylerythromycin" RELATED [ChemIDplus:]
synonym: "erythromycinum" RELATED INN [ChemIDplus:]
synonym: "erythromycin" RELATED INN [ChemIDplus:]
synonym: "eritromicina" RELATED INN [ChemIDplus:]
synonym: "Erythromycin" RELATED [ChEMBL:]
synonym: "Erythromycin A" EXACT [ChEMBL:]
synonym: "ERYTHROMYCIN" RELATED [ChEMBL:]
synonym: "ERYTHROMYCIN A" EXACT [PDBeChem:]
synonym: "Abomacetin" RELATED [KEGG COMPOUND:]
synonym: "Erythromycin" RELATED [KEGG COMPOUND:]
synonym: "Erythromycin A" EXACT [KEGG COMPOUND:]
synonym: "Erythromycin C" RELATED [KEGG COMPOUND:]
synonym: "C37H67NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48923

[Term]
id: CHEBI:48913
name: erythromycin A 2'-propanoate
def: "An erythromycin derivative that has formula C40H71NO14." []
synonym: "erythromycin 2'-propanoate" RELATED [ChemIDplus:]
synonym: "erythromycin propionate" RELATED [ChemIDplus:]
synonym: "propionylerythromycin" RELATED [ChemIDplus:]
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythromycin 2'-propionate" RELATED [ChemIDplus:]
synonym: "C40H71NO14" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYQXKHPOXXXCTP-CSLYCKPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48924

[Term]
id: CHEBI:48844
name: roxithromycin
def: "Semisynthetic derivative of erythromycin A." []
synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" RELATED [Patent:]
synonym: "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-HITVVWEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48924

[Term]
id: CHEBI:48935
name: (E)-roxithromycin
alt_id: CHEBI:45437
alt_id: CHEBI:48846
def: "A major geometrical isomer of roxithromycin." []
synonym: "ROXITHROMYCIN" RELATED [PDBeChem:]
synonym: "roxithromycine" RELATED INN [ChemIDplus:]
synonym: "roxitromicina" RELATED INN [ChemIDplus:]
synonym: "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "roxithromycin" RELATED INN [ChemIDplus:]
synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" RELATED [ChemIDplus:]
synonym: "roxithromycinum" RELATED INN [ChemIDplus:]
synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48844

[Term]
id: CHEBI:32109
name: (Z)-roxithromycin
def: "A minor geometrical isomer of roxithromycin." []
synonym: "(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Roxithromycin" RELATED [KEGG COMPOUND:]
synonym: "C41H76N2O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-HEWSMUCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48844

[Term]
id: CHEBI:28239
name: erythromycin E
alt_id: CHEBI:4845
alt_id: CHEBI:23952
def: "An erythromycin that has formula C37H65NO14." []
synonym: "1'',16-epoxyerythromycin" RELATED [ChemIDplus:]
synonym: "(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythromycin E" EXACT [KEGG COMPOUND:]
synonym: "C37H65NO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRUSTPADOGZAML-LMXGZOGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48923

[Term]
id: CHEBI:28196
name: erythromycin B
alt_id: CHEBI:4842
alt_id: CHEBI:23949
def: "An erythromycin that has formula C37H67NO12." []
synonym: "berythromycin" RELATED INN [ChemIDplus:]
synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-deoxyerythromycin" RELATED [ChemIDplus:]
synonym: "beritromicina" RELATED INN [ChemIDplus:]
synonym: "berythromycine" RELATED INN [ChemIDplus:]
synonym: "berythromycinum" RELATED INN [ChemIDplus:]
synonym: "Erythromycin B" EXACT [KEGG COMPOUND:]
synonym: "C37H67NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDRYSCOQVVUBIJ-PPGFLMPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48923

[Term]
id: CHEBI:28331
name: erythromycin D
alt_id: CHEBI:23951
alt_id: CHEBI:4844
def: "An erythromycin that has formula C36H65NO12." []
synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythromycin D" EXACT [KEGG COMPOUND:]
synonym: "C36H65NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLQUUOKNEOQBSW-KEGKUKQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48923

[Term]
id: CHEBI:48924
name: erythromycin derivative
is_a: CHEBI:23953

[Term]
id: CHEBI:17658
name: tylosin
alt_id: CHEBI:27172
alt_id: CHEBI:46150
alt_id: CHEBI:9787
alt_id: CHEBI:15275
def: "A macrolide antibiotic that has formula C46H77NO17." []
synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tylosin" EXACT [KEGG COMPOUND:]
synonym: "C46H77NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25106
is_a: CHEBI:25105

[Term]
id: CHEBI:39221
name: macrolide pesticide
is_a: CHEBI:25105

[Term]
id: CHEBI:39218
name: macrolide acaricide
is_a: CHEBI:39221

[Term]
id: CHEBI:39219
name: avermectin acaricide
is_a: CHEBI:39218
is_a: CHEBI:39220

[Term]
id: CHEBI:39214
name: abamectin
def: "Mixture of 80% avermectin B1a and 20% avermectin B1b." []
synonym: "Zephyr" RELATED [ChemIDplus:]
synonym: "Avid" RELATED [ChemIDplus:]
synonym: "avermectin B1" RELATED [ChemIDplus:]
synonym: "Abamectin" EXACT [ChemIDplus:]
synonym: "MK 936" RELATED [ChemIDplus:]
synonym: "Agri-Mek" RELATED [ChemIDplus:]
is_a: CHEBI:39213
is_a: CHEBI:39219

[Term]
id: CHEBI:39222
name: milbemycin acaricide
is_a: CHEBI:39224
is_a: CHEBI:39218

[Term]
id: CHEBI:39225
name: milbemectin
def: "Mixture of 70% of milbemycin A4 and 30% of milbemycin A3." []
is_a: CHEBI:39222
is_a: CHEBI:39223

[Term]
id: CHEBI:39209
name: macrolide insecticide
is_a: CHEBI:39221

[Term]
id: CHEBI:39210
name: spinosyn insecticide
is_a: CHEBI:39209

[Term]
id: CHEBI:39211
name: spinosad
def: "A mixture of spinosyn A and spinosyn D." []
synonym: "Spinosad" EXACT [ChemIDplus:]
synonym: "Tracer" RELATED [ChemIDplus:]
synonym: "Tracer Naturalyte" RELATED [ChemIDplus:]
is_a: CHEBI:39210

[Term]
id: CHEBI:9230
name: spinosyn A
def: "A spinosyn that has formula C41H65NO10." []
synonym: "A 83543A" RELATED [ChemIDplus:]
synonym: "lepicidin A" RELATED [ChemIDplus:]
synonym: "Spinosyn A" EXACT [KEGG COMPOUND:]
synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H65NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRJQTHAZUNRMPR-UYQKXTDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39207
is_a: CHEBI:39210

[Term]
id: CHEBI:9232
name: spinosyn D
def: "A spinosyn that has formula C42H67NO10." []
synonym: "Spinosyn D" EXACT [KEGG COMPOUND:]
synonym: "A 83543D" RELATED [ChemIDplus:]
synonym: "(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H67NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDECBWLKMPEKPM-PSCJHHPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39207
is_a: CHEBI:39210

[Term]
id: CHEBI:39213
name: avermectin insecticide
is_a: CHEBI:39209
is_a: CHEBI:39220

[Term]
id: CHEBI:39230
name: emamectin
def: "A mixture of emamectin B1a (major component) and emamectin B1b (minor component)." []
synonym: "4''-epi-methylamino-4''-deoxyavermectin B1" RELATED [ChemIDplus:]
synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" RELATED [ChemIDplus:]
synonym: "emamectin" EXACT [ChemIDplus:]
is_a: CHEBI:39213

[Term]
id: CHEBI:39233
name: emamectin benzoate
synonym: "(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate" RELATED [ChemIDplus:]
synonym: "methylamino abamectin benzoate" RELATED [ChemIDplus:]
synonym: "Emamectin benzoate" EXACT [ChemIDplus:]
synonym: "MK 244" RELATED [ChemIDplus:]
synonym: "Proclaim" RELATED [ChemIDplus:]
is_a: CHEBI:39213

[Term]
id: CHEBI:39223
name: milbemycin insecticide
is_a: CHEBI:39224
is_a: CHEBI:39209

[Term]
id: CHEBI:39220
name: avermectin pesticide
is_a: CHEBI:39221

[Term]
id: CHEBI:39224
name: milbemycin pesticide
is_a: CHEBI:39221

[Term]
id: CHEBI:48080
name: brefeldin A
def: "A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity." []
synonym: "(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "decumbin" RELATED [ChemIDplus:]
synonym: "ascotoxin" RELATED [ChemIDplus:]
synonym: "Brefeldin A" EXACT [ChemIDplus:]
synonym: "cyanein" RELATED [ChemIDplus:]
synonym: "C16H24O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:2955
name: azithromycin
synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one" RELATED [ChemIDplus:]
synonym: "Azenil" RELATED BRAND_NAME [DrugBank:]
synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "aritromicina" RELATED INN [ChemIDplus:]
synonym: "Azifast" RELATED BRAND_NAME [ChEBI:]
synonym: "Zithromax" RELATED BRAND_NAME [DrugBank:]
synonym: "Hemomycin" RELATED BRAND_NAME [DrugBank:]
synonym: "Zmax" RELATED BRAND_NAME [DrugBank:]
synonym: "Azimakrol" RELATED BRAND_NAME [ChEBI:]
synonym: "azithromycinum" RELATED INN [ChemIDplus:]
synonym: "Azigram" RELATED BRAND_NAME [ChEBI:]
synonym: "azithromycine" RELATED INN [ChemIDplus:]
synonym: "Azitromin" RELATED BRAND_NAME [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:34546
name: azithromycin dihydrate
def: "A hydrate that has formula C38H76N2O14." []
synonym: "Azidromic" RELATED BRAND_NAME [ChEBI:]
synonym: "Azitral" RELATED BRAND_NAME [ChEBI:]
synonym: "Tromix" RELATED BRAND_NAME [DrugBank:]
synonym: "Zitromax" RELATED BRAND_NAME [DrugBank:]
synonym: "Misultina" RELATED BRAND_NAME [DrugBank:]
synonym: "Azitroxil" RELATED BRAND_NAME [ChEBI:]
synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aciphar" RELATED BRAND_NAME [ChEBI:]
synonym: "Vinzam" RELATED BRAND_NAME [DrugBank:]
synonym: "Azimix" RELATED BRAND_NAME [ChEBI:]
synonym: "Sumamed" RELATED BRAND_NAME [DrugBank:]
synonym: "Azitrom" RELATED BRAND_NAME [ChEBI:]
synonym: "Azitrix" RELATED BRAND_NAME [ChEBI:]
synonym: "Azitrona Klonal" RELATED BRAND_NAME [ChEBI:]
synonym: "Azitrox" RELATED BRAND_NAME [ChEBI:]
synonym: "Acitrocin" RELATED BRAND_NAME [ChEBI:]
synonym: "Azitromax" RELATED BRAND_NAME [DrugBank:]
synonym: "C38H76N2O14" RELATED FORMULA [ChEBI:]
synonym: "C38H72N2O12.2H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRMPHJKQVUDLQE-KUJJYQHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:2682
name: amphotericin B
alt_id: CHEBI:106303
alt_id: CHEBI:566395
def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." []
synonym: "Liposomal Amphotericin B" RELATED [DrugBank:]
synonym: "amphotericin B" RELATED INN [KEGG DRUG:]
synonym: "AMPH-B" RELATED [DrugBank:]
synonym: "amphotericine B" RELATED INN [ChemIDplus:]
synonym: "amfotericina B" RELATED INN [ChemIDplus:]
synonym: "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amphotericine B" RELATED [DrugBank:]
synonym: "amphotericinum B" RELATED INN [ChemIDplus:]
synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:277842
name: amphotericin B methyl ester
def: "The methyl ester of amphotericin B." []
synonym: "Methylamphotericin B" RELATED [ChemIDplus:]
synonym: "Amphotericin B Me Ester" RELATED [ChEMBL:]
synonym: "methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "AME" RELATED [ChEBI:]
synonym: "C48H75NO17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAZIZEMIKKIBCA-TYVGYKFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:230243
name: verrucarin A
alt_id: CHEBI:9968
def: "A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group." []
synonym: "(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Verrucarin A" EXACT [KEGG COMPOUND:]
synonym: "Muconomycin A" RELATED [KEGG COMPOUND:]
synonym: "C27H34O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H]3OC(=O)\\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLUGUZJQJYVUHS-IDXDZYHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55517
is_a: CHEBI:25105
is_a: CHEBI:32955

[Term]
id: CHEBI:31753
name: leucomycin V
def: "A macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens." []
synonym: "Leucomycin V" EXACT [KEGG COMPOUND:]
synonym: "[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde" RELATED [IUPAC:]
synonym: "C35H59NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYJOGTQLTFNMQG-KJHBSLKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25022
is_a: CHEBI:25105

[Term]
id: CHEBI:3732
name: clarithromycin
alt_id: CHEBI:670147
alt_id: CHEBI:442148
alt_id: CHEBI:41676
def: "The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis." []
synonym: "clarithromycine" RELATED INN [ChemIDplus:]
synonym: "clarithromycina" RELATED INN [ChemIDplus:]
synonym: "6-O-methylerythromycin A" RELATED [ChemIDplus:]
synonym: "clarithromycin" RELATED INN [ChemIDplus:]
synonym: "Clarithromycin" EXACT [KEGG COMPOUND:]
synonym: "6-O-methylerythromycin" RELATED [ChemIDplus:]
synonym: "O(6)-methylerythromycin" EXACT IUPAC_NAME [IUPAC:]
synonym: "clarithromycinum" RELATED INN [ChemIDplus:]
synonym: "CLA" RELATED [DrugBank:]
synonym: "CLARITHROMYCIN" EXACT [PDBeChem:]
synonym: "C38H69NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGOYDEPGAOXOCK-KCBOHYOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:556075
name: radicicol
alt_id: CHEBI:47650
alt_id: CHEBI:47652
def: "An antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia, that inhibits protein tyrosine kinase." []
synonym: "Monorden" RELATED [ChemIDplus:]
synonym: "(1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17ClO6" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@H]2O[C@@H]2\\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYZWZEOGROVVHK-GTMNPGAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:59676
name: nystatins
def: "A polyene antifungal antibiotic complex containing three biologically active components, A1, A2 and A3. Produced by Streptococcus noursei, S. aureus and other Streptococcus species." []
is_a: CHEBI:25105

[Term]
id: CHEBI:473992
name: nystatin A1
alt_id: CHEBI:31926
def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species." []
synonym: "(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-alpha-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQOXZBDYSJBXMA-RKEBNKJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59676

[Term]
id: CHEBI:7660
name: nystatin
def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1." []
synonym: "(21E,23E,25E,27E,31E,33E)-20-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxooxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "nystatin" RELATED INN [KEGG DRUG:]
synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\C(C)C(O)C1C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59676

[Term]
id: CHEBI:474014
name: dirithromycin
def: "The hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms." []
synonym: "diritromicina" RELATED INN [ChemIDplus:]
synonym: "dirithromycinum" RELATED INN [ChemIDplus:]
synonym: "(9S)-9-deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin" RELATED [ChemIDplus:]
synonym: "dirithromycine" RELATED INN [ChemIDplus:]
synonym: "dirithromycin" RELATED INN [ChemIDplus:]
synonym: "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "dirithromycin" EXACT [ChEMBL:]
synonym: "C42H78N2O14" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLOHNSSYAXHWNR-DWIOZXRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:354984
name: candicidin
def: "A mixture of the antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It is composed of candicidins A, B, C and D, with candicidin D being the major component. Candicidin is active against some fungi of the genus Candida, and has been used in the treatment of vaginal candidiasis." []
synonym: "candicidine" RELATED INN [ChemIDplus:]
synonym: "candicidin" RELATED INN [ChemIDplus:]
synonym: "Candizidin" RELATED [ChemIDplus:]
synonym: "candicidina" RELATED INN [ChemIDplus:]
synonym: "candicidinum" RELATED INN [ChemIDplus:]
synonym: "Candicidin" EXACT [ChEMBL:]
is_a: CHEBI:26177
is_a: CHEBI:25105

[Term]
id: CHEBI:3349
name: candicidin D
def: "A 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus." []
synonym: "Candicidin D" EXACT [KEGG COMPOUND:]
synonym: "(23E,25E,27E,29E,31E,33E,35E)-22-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxooxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "candicidin D1" RELATED [ChemIDplus:]
synonym: "levorin A2" RELATED [ChEBI:]
synonym: "C59H84N2O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPGSFDUODIJJGF-JBUZINEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25105
is_a: CHEBI:26177

[Term]
id: CHEBI:63276
name: mycinamicin
def: "Name for a family of macrolide antibiotics with more than twenty members produced by the rare actinomycete Micromonospora griseorubida." []
synonym: "mycinamicins" RELATED [ChEBI:]
is_a: CHEBI:25105

[Term]
id: CHEBI:63207
name: mycinamicin III
def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose." []
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H59NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIDCOOKEJFXFI-WKUFBULYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63276

[Term]
id: CHEBI:63284
name: mycinamicin IV
def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose." []
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H61NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTIHDIIXPQOFR-JMHKOBKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63276

[Term]
id: CHEBI:63285
name: mycinamicin VI
def: "A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 6-deoxysugar 6-deoxyallose." []
synonym: "[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H57NO11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORPUAOXOPLNKNG-GEUQSOIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63276

[Term]
id: CHEBI:29706
name: 10-deoxymethymycin
def: "A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide." []
synonym: "YC-17" RELATED [KEGG COMPOUND:]
synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic YC 17" RELATED [ChemIDplus:]
synonym: "C25H43NO6" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZGHWPQKGWXOHD-NHLONWFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25105
relationship: is_conjugate_base_of CHEBI:63307

[Term]
id: CHEBI:25022
name: leucomycin
is_a: CHEBI:25106

[Term]
id: CHEBI:15906
name: demethylmacrocin
alt_id: CHEBI:23609
alt_id: CHEBI:4398
alt_id: CHEBI:14109
def: "A leucomycin that has formula C44H73NO17." []
synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" RELATED [ChEBI:]
synonym: "Demethylmacrocin" EXACT [KEGG COMPOUND:]
synonym: "2'''-O-Demethyllactenocin" RELATED [KEGG COMPOUND:]
synonym: "C44H73NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALZAOGATQMXJKX-UQRCBBHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25022

[Term]
id: CHEBI:17371
name: macrocin
alt_id: CHEBI:14551
alt_id: CHEBI:6626
alt_id: CHEBI:25104
def: "A leucomycin that has formula C45H75NO17." []
synonym: "3(sup C)-O-Demethyltylosin" RELATED [ChemIDplus:]
synonym: "Tylosin C" RELATED [ChemIDplus:]
synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Macrocin" EXACT [KEGG COMPOUND:]
synonym: "C45H75NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFUYRGNJTFAODM-HQCAVAADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25022

[Term]
id: CHEBI:25675
name: oligomycin
is_a: CHEBI:25106

[Term]
id: CHEBI:28285
name: Oligomycin A
alt_id: CHEBI:25674
alt_id: CHEBI:7750
is_a: CHEBI:25675

[Term]
id: CHEBI:25661
name: oleandomycins
is_a: CHEBI:25106

[Term]
id: CHEBI:16869
name: oleandomycin
alt_id: CHEBI:7737
alt_id: CHEBI:25659
alt_id: CHEBI:14682
def: "A member of the oleandomycins that has formula C35H61NO12." []
synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amimycin" RELATED [KEGG COMPOUND:]
synonym: "Landomycin" RELATED [KEGG COMPOUND:]
synonym: "Oleandomycin" EXACT [KEGG COMPOUND:]
synonym: "Matromycin" RELATED [KEGG COMPOUND:]
synonym: "Romicil" RELATED [KEGG COMPOUND:]
synonym: "C35H61NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57933
is_a: CHEBI:25661

[Term]
id: CHEBI:16021
name: oleandomycin 2'-O-phosphate
alt_id: CHEBI:7738
alt_id: CHEBI:25660
alt_id: CHEBI:14683
def: "The 2'-O-phospho derivative of oleandomycin." []
synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-2-O-phosphono-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oleandomycin 2'-O-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C35H62NO15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGECXLDCKVMKRN-KPBLUZLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36974
relationship: is_conjugate_acid_of CHEBI:57607

[Term]
id: CHEBI:39207
name: spinosyn
is_a: CHEBI:25106

[Term]
id: CHEBI:9231
name: spinosyn B
def: "A spinosyn that has formula C40H63NO10." []
synonym: "Spinosyn B" EXACT [KEGG COMPOUND:]
synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H63NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@H](NC)[C@@H](C)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VESRDXZDAAOUHS-KXRJSVEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39207

[Term]
id: CHEBI:23955
name: erythronolide
is_a: CHEBI:25106

[Term]
id: CHEBI:28343
name: 3-O-alpha-mycarosylerythronolide B
alt_id: CHEBI:1616
alt_id: CHEBI:19951
def: "An erythronolide that has formula C28H50O10." []
synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic A-31438" RELATED [ChemIDplus:]
synonym: "4-(4,5-dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" RELATED [ChemIDplus:]
synonym: "3-O-Mycarosylerythronolide B" RELATED [KEGG COMPOUND:]
synonym: "C28H50O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWWXDCNRNMZGEN-UPOWUTDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23955

[Term]
id: CHEBI:16089
name: 6-deoxyerythronolide B
alt_id: CHEBI:2182
alt_id: CHEBI:41952
alt_id: CHEBI:12213
alt_id: CHEBI:20715
def: "An erythronolide that has formula C21H38O6." []
synonym: "3,5,11-Trihydroxyerythranolid-9-one" RELATED [ChemIDplus:]
synonym: "(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,12-Dideoxy-erythronolide A" RELATED [ChemIDplus:]
synonym: "6-Deoxyerythronolide B" EXACT [KEGG COMPOUND:]
synonym: "6-DEOXYERYTHRONOLIDE B" EXACT [PDBeChem:]
synonym: "C21H38O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQZOLNNEQAKEHT-IBBGRPSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23955

[Term]
id: CHEBI:27977
name: erythronolide B
alt_id: CHEBI:23954
alt_id: CHEBI:4847
def: "An erythronolide that has formula C21H38O7." []
synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-deoxyerythronolide A" RELATED [ChemIDplus:]
synonym: "Erythronolid B" RELATED [ChEBI:]
synonym: "Erythronolide B" EXACT [KEGG COMPOUND:]
synonym: "C21H38O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFBRGCCVTUPRFQ-HWRKYNCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23955

[Term]
id: CHEBI:63288
name: 4-O-(alpha-L-olivosyl)erythronolide B
def: "A macrolide that is erythronolide B having a 2,6-dideoxy-alpha-Larabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 4." []
synonym: "4-L-olivosyl-erythronolide B" RELATED [ChEBI:]
synonym: "L-olivosyl-erythronolide B" RELATED [ChEBI:]
synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:]
synonym: "4-O-(alpha-L-olivosyl)erythronolide B" EXACT [UniProt:]
synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione-4-yl 2,6-dideoxy-alpha-Larabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O10" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O10/c1-9-19-13(3)22(30)14(4)21(29)12(2)11-27(8,34)25(32)15(5)24(16(6)26(33)36-19)37-20-10-18(28)23(31)17(7)35-20/h12-20,22-25,28,30-32,34H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,22+,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZYMLHVRCKEDAU-CELNTJITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25106

[Term]
id: CHEBI:63289
name: 4-O-(alpha-L-oleandrosyl)erythronolide B
def: "A macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 4." []
synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione-4-yl 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:]
synonym: "4-O-(alpha-L-oleandrosyl)erythronolide B" EXACT [UniProt:]
synonym: "4-L-oleandrosyl-erythronolide B" RELATED [ChEBI:]
synonym: "L-oleandrosyl-erythronolide B" RELATED [ChEBI:]
synonym: "C28H50O10" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O10/c1-10-19-14(3)23(30)15(4)22(29)13(2)12-28(8,34)26(32)16(5)25(17(6)27(33)37-19)38-21-11-20(35-9)24(31)18(7)36-21/h13-21,23-26,30-32,34H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,23+,24+,25+,26-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAQMVBAAUKSWIW-DDRSCQIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25106

[Term]
id: CHEBI:48848
name: erythronolide A
def: "An erythronolide that has formula C21H38O8." []
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythronolid A" RELATED [ChEBI:]
synonym: "C21H38O8" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVTFLQUPRIIRFE-QUMKBVJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23955

[Term]
id: CHEBI:50344
name: avermectin
synonym: "avermectin" EXACT [ChEBI:]
synonym: "avermectins" RELATED [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:29534
name: avermectin B1a
def: "An avermectin that has formula C48H72O14." []
synonym: "abamectin component B1a" RELATED [ChemIDplus:]
synonym: "Avermectin B1a" EXACT [KEGG COMPOUND:]
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H72O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRZXIRBKKLTSOM-XPNPUAGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50344

[Term]
id: CHEBI:29537
name: avermectin B1b
def: "An avermectin that has formula C47H70O14." []
synonym: "Avermectin B1b" EXACT [KEGG COMPOUND:]
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:]
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "abamectin component B1b" RELATED [ChemIDplus:]
synonym: "C47H70O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFUKERYTFURFGA-PVVXTEPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50344

[Term]
id: CHEBI:50345
name: milbemycin
synonym: "milbemycins" RELATED [ChEBI:]
synonym: "milbemycin" EXACT [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:39228
name: milbemycin A3
def: "A milbemycin that has formula C31H44O7." []
synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "milbemycin A3" EXACT [ChemIDplus:]
synonym: "C31H44O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](C)O1)O2)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLBGSRMUSVULIE-GSMJGMFJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50345

[Term]
id: CHEBI:39229
name: milbemycin A4
def: "A milbemycin that has formula C32H46O7." []
synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H46O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](CC)O1)O2)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOZIAWLUULBIPN-LRBNAKOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50345

[Term]
id: CHEBI:50346
name: emamectins
synonym: "emamectin" RELATED [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:39231
name: emamectin B1a
def: "An emamectin that has formula C49H75NO13." []
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H75NO13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXEGAUYXQAKHKJ-NSBHKLITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50346

[Term]
id: CHEBI:39232
name: emamectin B1b
def: "An emamectin that has formula C48H73NO13." []
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:]
synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H73NO13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXIOOXFZLKCVHK-UTAOKEBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50346

[Term]
id: CHEBI:9168
name: rapamycin
def: "A macrolide that has formula C51H79NO13." []
synonym: "Rapamune" RELATED BRAND_NAME [DrugBank:]
synonym: "(-)-Rapamycin" RELATED [ChemIDplus:]
synonym: "Antibiotic AY 22989" RELATED [DrugBank:]
synonym: "Sirolimus" RELATED INN [ChEBI:]
synonym: "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sirolimus" RELATED [KEGG COMPOUND:]
synonym: "C51H79NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFJCIRLUMZQUOT-KLHQEZAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:600103
name: daptomycin
alt_id: CHEBI:321017
alt_id: CHEBI:478255
alt_id: CHEBI:29570
alt_id: CHEBI:478132
def: "A polypeptide comprising N-decanoyltryptophan, D-asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue." []
synonym: "daptomycine" RELATED INN [ChemIDplus:]
synonym: "daptomycinum" RELATED INN [ChemIDplus:]
synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone" RELATED [ChEBI:]
synonym: "N-decanoyl-L-tryptophyl-D-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone" RELATED [ChemIDplus:]
synonym: "daptomycin" RELATED INN [ChemIDplus:]
synonym: "daptomicina" RELATED INN [ChemIDplus:]
synonym: "daptomycin" EXACT [ChEMBL:]
synonym: "Daptomycin" EXACT [KEGG COMPOUND:]
synonym: "C72H101N17O26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOAKLVKFURWEDJ-QCMAZARJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:25106
is_a: CHEBI:24533
is_a: CHEBI:51026

[Term]
id: CHEBI:10106
name: zearalenone
def: "A macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species." []
synonym: "(S)-Zearalenone" RELATED [ChemIDplus:]
synonym: "(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione" RELATED [ChemIDplus:]
synonym: "trans-Zearalenone" RELATED [ChemIDplus:]
synonym: "6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone" RELATED [ChemIDplus:]
synonym: "(10S)-Zearalenone" RELATED [ChemIDplus:]
synonym: "(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Zearalenone" RELATED [ChemIDplus:]
synonym: "(S)-(-)-Zearalenone" RELATED [ChemIDplus:]
synonym: "C18H22O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBMQEIFVQACCCH-QBODLPLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25106
is_a: CHEBI:50114

[Term]
id: CHEBI:61049
name: tacrolimus (anhydrous)
alt_id: CHEBI:42555
alt_id: CHEBI:4958
def: "Tacrolimus is a macrolide containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis." []
synonym: "Prograf" RELATED BRAND_NAME [ChEBI:]
synonym: "(-)-FK 506" RELATED [ChemIDplus:]
synonym: "tacrolimus" RELATED INN [KEGG DRUG:]
synonym: "tacrolimus anhydrous" RELATED [ChemIDplus:]
synonym: "tacrolimus" RELATED [ChemIDplus:]
synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN" RELATED [PDBeChem:]
synonym: "Tacrolimus" RELATED [KEGG COMPOUND:]
synonym: "FK506" RELATED [KEGG COMPOUND:]
synonym: "FK 506" RELATED [KEGG COMPOUND:]
synonym: "C44H69NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:61057
name: tacrolimus hydrate
def: "A hydrate that is the monohydrate form of tacrolimus." []
synonym: "Protopic" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate" RELATED [ChemIDplus:]
synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tsukubaenolide hydrate" RELATED [ChemIDplus:]
synonym: "tacrolimus" RELATED [ChemIDplus:]
synonym: "Prograf" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "tacrolimus monohydrate" RELATED [ChEBI:]
synonym: "C44H71NO13" RELATED FORMULA [ChEBI:]
synonym: "O.CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWJQLQGQZSIBAF-MLAUYUEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:29461
name: 10-deoxymethynolide
def: "A macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin." []
synonym: "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-deoxymethynolide" EXACT [UniProt:]
synonym: "C17H28O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:48126
name: octaketide
def: "Octaketides are polyketide compounds that are synthesized from eight ketide units. They are derivatives of a 16-carbon skeleton." []
synonym: "octaketides" RELATED [ChEBI:]
synonym: "octaketide" EXACT [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:48127
name: nonaketide
def: "Nonaketides are polyketide compounds that are synthesized from nine ketide units. They are derivatives of a 18-carbon skeleton." []
synonym: "nonaketide" EXACT [ChEBI:]
synonym: "nonaketides" RELATED [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:48128
name: decaketide
def: "Decaketides are polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton." []
synonym: "decaketide" EXACT [ChEBI:]
synonym: "decaketides" RELATED [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:52512
name: olivin
def: "A decaketide that has formula C20H22O9." []
synonym: "(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H22O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIHTXGRVQBTVRE-KFYAXVMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48128

[Term]
id: CHEBI:52513
name: aureolic acid
def: "Glycoside compounds that have a 1-keto-8,9-dihydroxyanthracene skeleton, a functionalized alkyl chain at the 3- position, a disaccharide and a trisaccharide unit." []
synonym: "aureolic acids" RELATED [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:48128

[Term]
id: CHEBI:51233
name: chromomycin
def: "A family of antibiotics isolated from Streptomyces griseus." []
synonym: "chromomycin" EXACT [ChEBI:]
synonym: "chromomycins" RELATED [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:52513

[Term]
id: CHEBI:34638
name: chromomycin A3
def: "A chromomycin that has formula C57H82O26." []
synonym: "Toyomycin" RELATED [KEGG COMPOUND:]
synonym: "3(B)-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-7-methylolivomycin D" RELATED [ChemIDplus:]
synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aburamycin B" RELATED [KEGG COMPOUND:]
synonym: "Chromomycin A3" EXACT [KEGG COMPOUND:]
synonym: "C57H82O26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYVSOIYQKUDENJ-WKSBCEQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51233

[Term]
id: CHEBI:52515
name: olivomycin
def: "A class of several closely related glycosidic antibiotics obtained from Actinomyces (or Streptomyces) olivoreticuli." []
synonym: "olivomycins" RELATED [ChEBI:]
is_a: CHEBI:52513

[Term]
id: CHEBI:52511
name: olivomycin A
def: "An olivomycin that has formula C58H84O26." []
synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-4-O-2-(methylpropanoyl)-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Olivomycin I" RELATED [ChemIDplus:]
synonym: "C58H84O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCOLTXUAPMAMPP-AJVJTBPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52515

[Term]
id: CHEBI:48129
name: benzoisochromanequinone
def: "A class of Streptomyces aromatic polyketide antibiotics." []
synonym: "benzoisochromanequinone" EXACT [ChEBI:]
synonym: "benzoisochromanequinones" RELATED [ChEBI:]
is_a: CHEBI:36141
is_a: CHEBI:25807
is_a: CHEBI:26188

[Term]
id: CHEBI:2448
name: actinorhodin
def: "A benzoisochromanequinone that has formula C32H26O14." []
synonym: "[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Actinorhodin" EXACT [ChemIDplus:]
synonym: "Actinorhodine" RELATED [KEGG COMPOUND:]
synonym: "Actinorhodin" EXACT [KEGG COMPOUND:]
synonym: "C32H26O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C1=CC(=O)c2c(O)c3C[C@@H](CC(O)=O)O[C@H](C)c3c(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXTIILIJTTYSLT-WYUUTHIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48129

[Term]
id: CHEBI:5533
name: granaticin
synonym: "Litomycin" RELATED [ChemIDplus:]
synonym: "Litmomycin" RELATED [ChemIDplus:]
synonym: "(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0(2,18).0(4,16).0(6,14).0(7,11)]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione" RELATED [IUPAC:]
synonym: "Granaticin" EXACT [KEGG COMPOUND:]
synonym: "Granaticin A" RELATED [ChemIDplus:]
synonym: "(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Granatomycin C" RELATED [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBQXQYSJPWXZJL-NWVAQQJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48129

[Term]
id: CHEBI:48200
name: griseusin B
def: "A benzoisochromanequinone that has formula C22H22O10." []
synonym: "[(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZALAFWZWSLVCID-VXUQJGMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48129

[Term]
id: CHEBI:48201
name: frenolicin B
def: "A benzoisochromanequinone that has formula C18H16O6." []
synonym: "(3aR,5R,11bR)-7-hydroxy-5-propyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVCPRTNVVRPELB-YRUZYCQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48129

[Term]
id: CHEBI:48202
name: nanaomycin A
alt_id: CHEBI:163
def: "A pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis." []
synonym: "Rosanomycin A" RELATED [ChemIDplus:]
synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-3-yl]acetic acid" RELATED [IUPAC:]
synonym: "Nanafrocine" RELATED INN [ChemIDplus:]
synonym: "Nanomycin A" RELATED [ChemIDplus:]
synonym: "Nanafrocin" RELATED INN [ChemIDplus:]
synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nanafrocinum" RELATED INN [ChemIDplus:]
synonym: "(1S,3R)-Nanaomycin A" RELATED [KEGG COMPOUND:]
synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCJHPTKRISJQTN-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48129
is_a: CHEBI:25807

[Term]
id: CHEBI:48130
name: angucycline
def: "Polyketides produced by Actinomycetes which have structures based on the benz[a]anthracene ring system and which bear hydrolysable sugars." []
synonym: "angucyclines" RELATED [ChEBI:]
synonym: "angucycline" EXACT [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:32279
name: urdamycin A
def: "An angucycline that has formula C43H56O17." []
synonym: "Urdamycin A" EXACT [KEGG COMPOUND:]
synonym: "(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kerriamycin B" RELATED [ChemIDplus:]
synonym: "C43H56O17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJSYXNOFZQFOAN-FXPMUEKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48130

[Term]
id: CHEBI:31461
name: dehydrorabelomycin
def: "An angucycline that has formula C19H12O5." []
synonym: "Dehydrorabelomycin" EXACT [KEGG COMPOUND:]
synonym: "1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQVIKROZFPIERS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48130

[Term]
id: CHEBI:48207
name: kinamycin
synonym: "kinamycins" RELATED [ChEBI:]
is_a: CHEBI:48130

[Term]
id: CHEBI:31751
name: kinamycin D
def: "A kinamycin that has formula C22H18N2O9." []
synonym: "(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kinamycin D" EXACT [KEGG COMPOUND:]
synonym: "C22H18N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C22H18N2O9" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPVVXTRWIKTJBS-DXBBTUNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48211
name: kinamycin C
def: "A kinamycin that has formula C24H20N2O10." []
synonym: "(1R,2R,3R,4S)-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3,4-triyl triacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:]
synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXDLFLPONIABIS-OLKYXYMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48214
name: kinamycin B
def: "A kinamycin that has formula C20H16N2O8." []
synonym: "(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H16N2O8" RELATED FORMULA [ChemIDplus:]
synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZCOWBDCSCNWHJ-MTQWCTHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48212
name: kinamycin A
def: "A kinamycin that has formula C24H20N2O10." []
synonym: "(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:]
synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIYPIUWXCOFASH-OLKYXYMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48215
name: kinamycin F
def: "A kinamycin that has formula C18H14N2O7." []
synonym: "(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14N2O7" RELATED FORMULA [ChemIDplus:]
synonym: "C18H14N2O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JICRGPYPFORQJA-MLHJIOFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48216
name: kinamycin E
def: "A kinamycin that has formula C20H16N2O8." []
synonym: "(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[C@@H]1c2c([C@H](O)[C@@H](O)[C@@]1(C)O)c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRKARNRSYLXVBE-MTQWCTHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48207

[Term]
id: CHEBI:48217
name: jadomycin
synonym: "jadomycins" RELATED [ChEBI:]
synonym: "jadomycin" EXACT [ChEBI:]
is_a: CHEBI:48130

[Term]
id: CHEBI:31738
name: jadomycin B
def: "A jadomycin that has formula C32H35NO9." []
synonym: "(1S,3aS)-1-[(2S)-butan-2-yl]-7-hydroxy-1,3a,5-trimethyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H35NO9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c3c(O)cc(C)cc3[C@]2(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UITDBHSAZAFMFR-SPCPTRTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48217

[Term]
id: CHEBI:48132
name: tetracenomycin
def: "A polyketide based on a tetracene ring structure." []
synonym: "tetracenomycins" RELATED [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:32197
name: tetracenomycin A2
def: "A tetracenequinone that has formula C23H18O8." []
synonym: "Tcm A2" RELATED [ChemIDplus:]
synonym: "methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracenomycin A2" EXACT [KEGG COMPOUND:]
synonym: "C23H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXLGPMDGOMEFBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32198
name: tetracenomycin B1
def: "A tetracenequinone that has formula C20H14O6." []
synonym: "Tetracenomycin B1" EXACT [KEGG COMPOUND:]
synonym: "1,8,11-trihydroxy-3-methoxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXOLVKMMHKZPPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32199
name: tetracenomycin B2
def: "A tetracenequinone that has formula C22H16O8." []
synonym: "methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracenomycin B2" EXACT [KEGG COMPOUND:]
synonym: "C22H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPQJRJBZGLDTMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32200
name: tetracenomycin B3
def: "A tetracenequinone that has formula C21H14O8." []
synonym: "Tetracenomycin B(3)" RELATED [ChemIDplus:]
synonym: "Tetracenomycin B3" EXACT [KEGG COMPOUND:]
synonym: "3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSKLWYCTXNPUBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32201
name: tetracenomycin D1
def: "A tetracenequinone that has formula C19H12O6." []
synonym: "1,3,8,11-tetrahydroxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZKZJERAFMFNMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32202
name: tetracenomycin D3
def: "A tetracenequinone that has formula C20H12O8." []
synonym: "Tetracenomycin D(3)" RELATED [ChemIDplus:]
synonym: "Tetracenomycin D3" EXACT [KEGG COMPOUND:]
synonym: "3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H12O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXCNORDLEQIUCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32203
name: tetracenomycin D3 methyl ester
def: "A tetracenecarboxylate ester that has formula C21H14O8." []
synonym: "Tetracenomycin D3 methylester" RELATED [KEGG COMPOUND:]
synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQYUIUSZANHVJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48147

[Term]
id: CHEBI:32204
name: tetracenomycin E
synonym: "Tetracenomycin E" EXACT [KEGG COMPOUND:]
synonym: "10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBGPMJPFKHUCCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132
is_a: CHEBI:51286

[Term]
id: CHEBI:32205
name: tetracenomycin F1
def: "A tetracenomycin that has formula C20H14O7." []
synonym: "Tcm F1" RELATED [ChemIDplus:]
synonym: "Tetracenomycin F1" EXACT [KEGG COMPOUND:]
synonym: "3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJSNGVYBQJIGRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132

[Term]
id: CHEBI:32206
name: tetracenomycin F1 methyl ester
def: "A tetracenecarboxylate ester that has formula C21H16O7." []
synonym: "Tetracenomycin F1 methylester" RELATED [KEGG COMPOUND:]
synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHUWFKLKKCQTOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48147

[Term]
id: CHEBI:32207
name: tetracenomycin F2
def: "A tetracenomycin that has formula C20H16O8." []
synonym: "(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tcm F2" RELATED [ChemIDplus:]
synonym: "Tetracenomycin F2" EXACT [KEGG COMPOUND:]
synonym: "C20H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVIPDYYHLHEFDF-YIXHJXPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132

[Term]
id: CHEBI:32208
name: tetracenomycin M
def: "A tetracenomycin that has formula C19H16O7." []
synonym: "1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracenomycin M" EXACT [KEGG COMPOUND:]
synonym: "C19H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBICYHCOBLVBMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132

[Term]
id: CHEBI:32209
name: tetracenomycin X
def: "A tetracenomycin that has formula C24H20O11." []
synonym: "Tetracenomycin X" EXACT [KEGG COMPOUND:]
synonym: "methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCDBRFCICQZPPE-DNQXCXABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132

[Term]
id: CHEBI:9470
name: tetracenomycin C
def: "A tetracenomycin that has formula C23H20O11." []
synonym: "methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracenomycin C" EXACT [KEGG COMPOUND:]
synonym: "C23H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULHJWHCSSAEMLW-UEVCKROQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48132

[Term]
id: CHEBI:50529
name: pentaketide
def: "Pentaketides are polyketide compounds that are synthesized from five ketide units. They are derivatives of a 10-carbon skeleton." []
synonym: "pentaketides" RELATED [ChEBI:]
synonym: "nonaketide" RELATED [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:32956
name: epoxytwinol A
def: "A pentaketide that has formula C20H20O8." []
synonym: "(1S,2S,4S,5R,7R,10S,11S,14R,16R,17S,20R,21R)-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2(2,10).0(3,9).0(5,7).0(12,18).0(14,16)]docosa-3(9),12(18)-diene-8,13-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C1(C)O[C@@]2([H])C3=C(C(=O)[C@@H]4O[C@@H]4[C@H]3O)[C@]1([H])[C@@]1([H])C3=C([C@H](O)[C@H]4O[C@H]4C3=O)[C@]2([H])OC1([H])C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISNQEMOAOOBDGE-ZMUZJQFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50529

[Term]
id: CHEBI:55385
name: diketide
def: "A polyketide compound synthesized from two ketide units. Diketides are derivatives of a 4-carbon skeleton." []
synonym: "diketides" RELATED [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:55434
name: (2S,3R)-3-hydroxy-2-methylpentanoic acid
def: "A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively." []
synonym: "(2S,3R)-3-hydroxy-2-methylvaleric acid" RELATED [ChEBI:]
synonym: "(2S,3R)-2-methyl-3-hydroxypentanoic acid" RELATED [ChEBI:]
synonym: "(2S,3R)-3-hydroxy-2-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVIHALDXJWGLFD-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55385
is_a: CHEBI:35969
is_a: CHEBI:24654

[Term]
id: CHEBI:486417
name: S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate
def: "A thioester formed by condensation of (2S,3R)-3-hydroxy-2-methylpentanoic acid with N-(2-sulfanylethyl)acetamide." []
synonym: "S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-S-2-acetamidoethyl 3-hydroxy-2-methylpentanethioate" RELATED [ChEMBL:]
synonym: "C10H19NO3S" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFOFOJMLEBUWJQ-IONNQARKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55385
is_a: CHEBI:51277

[Term]
id: CHEBI:59870
name: hexaketide
is_a: CHEBI:26188

[Term]
id: CHEBI:59873
name: pandangolide 1
def: "A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a." []
synonym: "(4R,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSLSZASQWJAEHT-LPEHRKFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59870

[Term]
id: CHEBI:59875
name: pandangolide 1a
def: "A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1." []
synonym: "(4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSLSZASQWJAEHT-GUBZILKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59870

[Term]
id: CHEBI:59872
name: heptaketide
is_a: CHEBI:26188

[Term]
id: CHEBI:59878
name: aloesone
def: "An aromatic heptaketide produced by rhubarb (Rheum palmatum, Polygonaceae)." []
synonym: "7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-actonyl-7-hydroxy-5-methylchromone" RELATED [ChEBI:]
synonym: "5-methyl-7-hydroxy-2-(2'oxopropyl)chromone" RELATED [ChEBI:]
synonym: "C13H12O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHELBXAAAYUKCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59872

[Term]
id: CHEBI:22565
name: ansamycin
is_a: CHEBI:25480
is_a: CHEBI:26188

[Term]
id: CHEBI:26580
name: rifamycin
is_a: CHEBI:22565
is_a: CHEBI:39270

[Term]
id: CHEBI:28077
name: rifampicin
alt_id: CHEBI:45308
alt_id: CHEBI:26577
alt_id: CHEBI:8858
def: "A N-iminopiperazine that has formula C43H58N4O12." []
synonym: "RFP" RELATED [DrugBank:]
synonym: "rifampicinum" RELATED INN [DrugBank:]
synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus:]
synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rifampicin" RELATED INN [KEGG DRUG:]
synonym: "rifampicina" RELATED INN [DrugBank:]
synonym: "Rifampicin" EXACT [KEGG COMPOUND:]
synonym: "Rifampin" RELATED [KEGG COMPOUND:]
synonym: "C43H58N4O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46847
is_a: CHEBI:46920
is_a: CHEBI:26580

[Term]
id: CHEBI:17876
name: rifamycin B
alt_id: CHEBI:15053
alt_id: CHEBI:8859
alt_id: CHEBI:26578
def: "A rifamycin that has formula C39H49NO14." []
synonym: "4-O-(Carboxymethyl)rifamycin" RELATED [ChemIDplus:]
synonym: "[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate" RELATED [ChemIDplus:]
synonym: "Rifamycin B" EXACT [KEGG COMPOUND:]
synonym: "C39H49NO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQTCRTQCPJICLD-KTQDUKAHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58306
is_a: CHEBI:26580

[Term]
id: CHEBI:16324
name: rifamycin O
alt_id: CHEBI:15054
alt_id: CHEBI:8860
alt_id: CHEBI:26579
def: "A rifamycin that has formula C39H47NO14." []
synonym: "(2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone" RELATED [ChemIDplus:]
synonym: "Rifamycin O" EXACT [KEGG COMPOUND:]
synonym: "C39H47NO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC1(OCC(=O)O1)c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAFHKEAPVIWLJC-KQOHHTLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26580

[Term]
id: CHEBI:45367
name: rifabutin
alt_id: CHEBI:8857
alt_id: CHEBI:45364
synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" RELATED [ChemIDplus:]
synonym: "Rifabutin" EXACT [KEGG COMPOUND:]
synonym: "Mycobutin (TN)" RELATED [KEGG DRUG:]
synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" RELATED [ChemIDplus:]
synonym: "Rifabutin" EXACT [KEGG DRUG:]
synonym: "4-N-isobutylspiropiperidylrifamycin S" RELATED [ChemIDplus:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26580

[Term]
id: CHEBI:45304
name: rifapentine
alt_id: CHEBI:45300
alt_id: CHEBI:8861
def: "A N-iminopiperazine that has formula C47H64N4O12." []
synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rifapentine" EXACT [KEGG COMPOUND:]
synonym: "Priftin (TN)" RELATED [KEGG DRUG:]
synonym: "Cyclopentylrifampicin" RELATED [ChemIDplus:]
synonym: "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin" RELATED [ChemIDplus:]
synonym: "C47H64N4O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDZCUPBHRAEYDL-GZAUEHORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46847
is_a: CHEBI:26580

[Term]
id: CHEBI:26790
name: streptovaricin
is_a: CHEBI:22565

[Term]
id: CHEBI:26189
name: polyketone
is_a: CHEBI:17087

[Term]
id: CHEBI:26872
name: terpene ketone
is_a: CHEBI:17087

[Term]
id: CHEBI:25408
name: monoterpene ketone
is_a: CHEBI:26872

[Term]
id: CHEBI:23446
name: cyclic monoterpene ketone
is_a: CHEBI:25408
is_a: CHEBI:36130

[Term]
id: CHEBI:22996
name: camphors
is_a: CHEBI:23446

[Term]
id: CHEBI:20570
name: 5-hydroxycamphor
synonym: "CC1(C)C2CC(=O)C1(C)CC2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJQYBVLXBVJHMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22996

[Term]
id: CHEBI:15398
name: (+)-exo-5-hydroxycamphor
alt_id: CHEBI:57
alt_id: CHEBI:18448
alt_id: CHEBI:41399
alt_id: CHEBI:10762
def: "A 5-hydroxycamphor that has formula C10H16O2." []
synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG COMPOUND:]
synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [PDBeChem:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJQYBVLXBVJHMU-PJKMHFRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20570

[Term]
id: CHEBI:36773
name: camphor
def: "A ketone that consists of bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid." []
synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gum camphor" RELATED [ChemIDplus:]
synonym: "2-camphanone" RELATED [NIST Chemistry WebBook:]
synonym: "Japan camphor" RELATED [NIST Chemistry WebBook:]
synonym: "2-bornanone" RELATED [NIST Chemistry WebBook:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "spirit of camphor" RELATED [ChemIDplus:]
synonym: "Kampfer" RELATED [NIST Chemistry WebBook:]
synonym: "2-keto-1,7,7-trimethylnorcamphane" RELATED [ChemIDplus:]
synonym: "laurel camphor" RELATED [NIST Chemistry WebBook:]
synonym: "camphor" EXACT [ChemIDplus:]
synonym: "root bark oil" RELATED [ChemIDplus:]
synonym: "Formosa camphor" RELATED [NIST Chemistry WebBook:]
synonym: "CC1(C)C2CCC1(C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22996

[Term]
id: CHEBI:15396
name: (R)-camphor
alt_id: CHEBI:41334
alt_id: CHEBI:18442
alt_id: CHEBI:10758
alt_id: CHEBI:16
def: "The R enantiomer of camphor." []
synonym: "(1R)-(+)-camphor" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-camphor" RELATED [ChemIDplus:]
synonym: "(+)-bornan-2-one" RELATED [ChemIDplus:]
synonym: "Camphor(D)" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-camphor" EXACT [ChemIDplus:]
synonym: "CAMPHOR" RELATED [PDBeChem:]
synonym: "(+)-Camphor" RELATED [KEGG COMPOUND:]
synonym: "D-Camphor" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-XCBNKYQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36773

[Term]
id: CHEBI:15397
name: (S)-camphor
alt_id: CHEBI:10774
alt_id: CHEBI:85
alt_id: CHEBI:18479
def: "The S enantiomer of camphor." []
synonym: "(-)-camphor" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-(-)-camphor" RELATED [NIST Chemistry WebBook:]
synonym: "l-camphor" RELATED [ChemIDplus:]
synonym: "(-)-bornan-2-one" RELATED [ChemIDplus:]
synonym: "(-)-Camphor" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36773

[Term]
id: CHEBI:55379
name: camphorsulfonic acid
def: "A sulfonic acid containing the camphorsulfonate anion." []
synonym: "Camphersulfosaeure" RELATED [ChemIDplus:]
synonym: "Reychler's acid" RELATED [ChemIDplus:]
synonym: "2-Oxobornane-10-sulphonic acid" RELATED [ChemIDplus:]
synonym: "10-CSA" RELATED [ChEBI:]
synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CSA" RELATED [ChEBI:]
synonym: "C10H16O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:55384

[Term]
id: CHEBI:55382
name: camphorsulfonates
def: "Any salt or ester of camphorsulfonic acid." []
is_a: CHEBI:24532

[Term]
id: CHEBI:55339
name: camphorsulfonate salt
def: "Any salt of camphorsulfonic acid." []
synonym: "camphorsulfonates" RELATED [ChEBI:]
synonym: "camsilate" RELATED [ChEBI:]
synonym: "camsilates" RELATED [ChEBI:]
synonym: "camsylate" RELATED [ChEBI:]
synonym: "camsylates" RELATED [ChEBI:]
is_a: CHEBI:55382

[Term]
id: CHEBI:55383
name: camphorsulfonate ester
is_a: CHEBI:55382

[Term]
id: CHEBI:55403
name: (S)-camphorsulfonic acid
def: "The S enantiomer of camphorsulfonic acid." []
synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-XVKPBYJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55379
relationship: is_conjugate_acid_of CHEBI:55408

[Term]
id: CHEBI:55401
name: (R)-camphorsulfonic acid
def: "The R enantiomer of camphorsulfonic acid." []
synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-GMSGAONNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:55407
is_a: CHEBI:55379

[Term]
id: CHEBI:4632
name: diosphenol
def: "A cyclic monoterpene ketone that has formula C10H16O2." []
synonym: "Buccocamphor" RELATED [NIST Chemistry WebBook:]
synonym: "Diosphenol" EXACT [KEGG COMPOUND:]
synonym: "Buchu camphor" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "Barosma camphor" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxypiperitone" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1CCC(C)=C(O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSIMLPCPCXVYDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23446

[Term]
id: CHEBI:36130
name: cyclic terpene ketone
is_a: CHEBI:26872
is_a: CHEBI:36132

[Term]
id: CHEBI:5834
name: hyperforin
def: "A C35 terpenoid that has formula C35H52O4." []
synonym: "(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "hyperforine" RELATED [ChEBI:]
synonym: "hiperforina" RELATED [ChEBI:]
synonym: "(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione" RELATED [IUPAC:]
synonym: "Hyperforin" EXACT [KEGG COMPOUND:]
synonym: "C35H52O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWBJJCOKGLUQIZ-HQKKAZOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36130
is_a: CHEBI:51961

[Term]
id: CHEBI:63184
name: 11-oxo-beta-amyrin
def: "The pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin." []
synonym: "3beta-hydroxyolean-12-en-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H48O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAIYBGRLWQHDQ-KWRVYEIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:36130

[Term]
id: CHEBI:26292
name: propanone
is_a: CHEBI:17087

[Term]
id: CHEBI:24358
name: glycerones
is_a: CHEBI:24982
is_a: CHEBI:26292

[Term]
id: CHEBI:16016
name: glycerone
alt_id: CHEBI:24354
alt_id: CHEBI:5453
alt_id: CHEBI:14340
alt_id: CHEBI:39809
def: "The simplest member of the class of ketoses, consisting of acetone bearing hydroxy substituents at positions 1 and 3. The parent of the class of glycerones." []
synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus:]
synonym: "DHA" RELATED [ChEBI:]
synonym: "alpha,alpha'-dihydroxyacetone" RELATED [HMDB:]
synonym: "1,3-Dihydroxypropanone" RELATED [ChemIDplus:]
synonym: "1,3-propanediol-2-one" RELATED [ChEBI:]
synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(hydroxymethyl) ketone" RELATED [HMDB:]
synonym: "1,3-Dihydroxyacetone" RELATED [KEGG COMPOUND:]
synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG COMPOUND:]
synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG COMPOUND:]
synonym: "Glycerone" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone" RELATED [KEGG COMPOUND:]
synonym: "DIHYDROXYACETONE" RELATED [PDBeChem:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24358

[Term]
id: CHEBI:36475
name: 1-oleoylglycerone 3-phosphate
alt_id: CHEBI:19076
alt_id: CHEBI:7745
def: "A 1-acylglycerone 3-phosphate that has formula C21H39O7P." []
synonym: "2-oxo-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oleoylglycerone phosphate" RELATED [KEGG COMPOUND:]
synonym: "C21H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZKFNNQAEBNCEN-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15835

[Term]
id: CHEBI:17868
name: 1-palmitoylglycerone 3-phosphate
alt_id: CHEBI:14733
alt_id: CHEBI:7900
alt_id: CHEBI:19079
def: "A 1-acylglycerone 3-phosphate that has formula C19H37O7P." []
synonym: "Palmitoyl glycerone phosphate" RELATED [ChemIDplus:]
synonym: "Palmitoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:]
synonym: "Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester" RELATED [ChemIDplus:]
synonym: "Hexadecanoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:]
synonym: "2-oxo-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Palmitoylglycerone phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-palmitoylglycerone 3-phosphate" EXACT [ChEBI:]
synonym: "C19H37O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLWXSIMRTQAWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58303
is_a: CHEBI:15835

[Term]
id: CHEBI:36476
name: 1-stearoylglycerone 3-phosphate
alt_id: CHEBI:19105
alt_id: CHEBI:9258
def: "A 1-acylglycerone 3-phosphate that has formula C21H41O7P." []
synonym: "2-oxo-3-(phosphonooxy)propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stearoylglycerone phosphate" RELATED [KEGG COMPOUND:]
synonym: "C21H41O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15835

[Term]
id: CHEBI:16108
name: glycerone phosphate
alt_id: CHEBI:14341
alt_id: CHEBI:14342
alt_id: CHEBI:39571
alt_id: CHEBI:5454
alt_id: CHEBI:24355
def: "A ketose phosphate that consists of glycerone bearing a single phospho substituent." []
synonym: "1-Hydroxy-3-(phosphonooxy)acetone" RELATED [ChemIDplus:]
synonym: "1,3-Dihydroxy-2-propanone monodihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "1,3-Dihydroxy-2-propanone phosphate" RELATED [HMDB:]
synonym: "3-hydroxy-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHAP" RELATED [ChEBI:]
synonym: "Dihydroxyacetone monophosphate" RELATED [HMDB:]
synonym: "1,3-Dihydroxyacetone 1-phosphate" RELATED [HMDB:]
synonym: "1-hydroxy-3-(phosphonooxy)-2-Propanone" RELATED [HMDB:]
synonym: "3-hydroxy-2-oxopropyl phosphate" RELATED [IUBMB:]
synonym: "glycerone monophosphate" RELATED [ChEBI:]
synonym: "2-Propanone, 1-hydroxy-3-(phosphonooxy)-" RELATED [ChemIDplus:]
synonym: "Dihydroxyacetone phosphate" RELATED [KEGG COMPOUND:]
synonym: "Glycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57642
is_a: CHEBI:24356

[Term]
id: CHEBI:27894
name: glycerone sulfate
alt_id: CHEBI:5455
alt_id: CHEBI:24357
def: "A carbohydrate sulfate that has formula C3H6O6S." []
synonym: "dihydroxyacetone monosulfate" RELATED [ChEBI:]
synonym: "3-hydroxy-2-oxopropyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerone sulfate" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone sulfate" RELATED [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHFQGMZFDJMJMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:24356
name: glycerone phosphates
is_a: CHEBI:24358
is_a: CHEBI:35132

[Term]
id: CHEBI:22231
name: acylglycerone phosphate
synonym: "acylglycerone phosphate" EXACT [ChEBI:]
synonym: "acylglycerone phosphates" RELATED [ChEBI:]
is_a: CHEBI:24356

[Term]
id: CHEBI:15835
name: 1-acylglycerone 3-phosphate
alt_id: CHEBI:11229
alt_id: CHEBI:13731
alt_id: CHEBI:18995
alt_id: CHEBI:2466
def: "A glycerone 3-phosphate having an unspecified O-acyl substituent at the 1-position." []
synonym: "1-acylglycerone 3-phosphates" RELATED [ChEBI:]
synonym: "Acylglycerone phosphate" RELATED [KEGG COMPOUND:]
synonym: "Dihydroxyacetone phosphate acyl ester" RELATED [KEGG COMPOUND:]
synonym: "1-Acyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C4H6O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57534
is_a: CHEBI:22231

[Term]
id: CHEBI:22335
name: alkylglycerone phosphate
synonym: "alkylglycerone phosphates" RELATED [ChEBI:]
synonym: "alkylglycerone phosphate" EXACT [ChEBI:]
is_a: CHEBI:24356

[Term]
id: CHEBI:17197
name: O-alkylglycerone phosphate
alt_id: CHEBI:21941
alt_id: CHEBI:13813
alt_id: CHEBI:12688
alt_id: CHEBI:7675
synonym: "O-alkylglycerone phosphates" RELATED [ChEBI:]
synonym: "O-Alkylglycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone phosphate alkyl ether" RELATED [KEGG COMPOUND:]
synonym: "Alkyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H6O6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58049
is_a: CHEBI:22335

[Term]
id: CHEBI:17567
name: O-alkylglycerone
alt_id: CHEBI:21942
alt_id: CHEBI:7674
alt_id: CHEBI:12687
synonym: "O-alkylglycerones" RELATED [ChEBI:]
synonym: "1-alkyl-glycerones" RELATED [ChEBI:]
synonym: "O-Alkylglycerone" EXACT [KEGG COMPOUND:]
synonym: "O-alkylglycerone" EXACT [UniProt:]
synonym: "C3H5O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)CO[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:24358

[Term]
id: CHEBI:37551
name: 1-hydroxy-3-methoxyacetone
synonym: "COCC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHYXTIZGRRSCNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17567

[Term]
id: CHEBI:37552
name: 1-ethoxy-3-hydroxyacetone
def: "A O-alkylglycerone that has formula C5H10O3." []
synonym: "1-ethoxy-3-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CCOCC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WATMHGCATZZWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17567

[Term]
id: CHEBI:37553
name: 1-hydroxy-3-propoxyacetone
def: "A O-alkylglycerone that has formula C6H12O3." []
synonym: "1-hydroxy-3-propoxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CCCOCC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVDLKZXCNWAIDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17567

[Term]
id: CHEBI:17276
name: phloretin
alt_id: CHEBI:14787
alt_id: CHEBI:26014
alt_id: CHEBI:42649
alt_id: CHEBI:8111
def: "A propanone that has formula C15H14O5." []
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI:]
synonym: "Phloretin" EXACT [KEGG COMPOUND:]
synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:27400
name: glycyphyllin
alt_id: CHEBI:24414
alt_id: CHEBI:5506
def: "An alpha-L-rhamnoside that has formula C21H24O9." []
synonym: "1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one" RELATED [ChEBI:]
synonym: "3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phloretin 2'-O-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "Glycyphyllin" EXACT [KEGG COMPOUND:]
synonym: "C21H24O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLLUYNRFPAMGQR-PPNXFBDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:8113
name: phlorizin
def: "An aryl beta-D-glucoside that has formula C21H24O10." []
synonym: "Floridzin" RELATED [ChemIDplus:]
synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phloridzin" RELATED [KEGG COMPOUND:]
synonym: "Phlorizoside" RELATED [ChemIDplus:]
synonym: "Phlorizin" EXACT [KEGG COMPOUND:]
synonym: "Phlorhizin" RELATED [KEGG COMPOUND:]
synonym: "Phloretin 2'-glucoside" RELATED [ChemIDplus:]
synonym: "C21H24O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28749

[Term]
id: CHEBI:3219
name: bupropion
def: "A propanone that has formula C13H18ClNO." []
synonym: "Bupropion" EXACT [KEGG COMPOUND:]
synonym: "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:36793
name: (S)-bupropion
def: "A bupropion that has formula C13H18ClNO." []
synonym: "(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3219

[Term]
id: CHEBI:36794
name: (R)-bupropion
def: "A bupropion that has formula C13H18ClNO." []
synonym: "(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3219

[Term]
id: CHEBI:27957
name: hydroxyacetone
alt_id: CHEBI:24666
alt_id: CHEBI:5796
def: "A propanone that has formula C3H6O2." []
synonym: "2-ketopropyl alcohol" RELATED [ChEBI:]
synonym: "1-hydroxy-2-propanone" RELATED [ChEBI:]
synonym: "Pyruvinalcohol" RELATED [KEGG COMPOUND:]
synonym: "Pyruvic alcohol" RELATED [KEGG COMPOUND:]
synonym: "Hydroxyacetone" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetol" RELATED [KEGG COMPOUND:]
synonym: "Acetone alcohol" RELATED [KEGG COMPOUND:]
synonym: "2-Ketopropyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-propanone" RELATED [KEGG COMPOUND:]
synonym: "Methylketol" RELATED [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:15362
name: hydroxyacetone phosphate
alt_id: CHEBI:5797
alt_id: CHEBI:24667
alt_id: CHEBI:14418
def: "An oxoalkyl phosphate that has formula C3H7O5P." []
synonym: "2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyacetone phosphate" EXACT [KEGG COMPOUND:]
synonym: "Acetol phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUDNQQJOVFPCTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36948
relationship: is_conjugate_acid_of CHEBI:57290

[Term]
id: CHEBI:51235
name: carphenazine
def: "A propanone that has formula C24H31N3O2S." []
synonym: "carfenazine" RELATED INN [WHO MedNet:]
synonym: "carfenazinum" RELATED INN [WHO MedNet:]
synonym: "carfenazina" RELATED INN [WHO MedNet:]
synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "carfenazine" RELATED INN [WHO MedNet:]
synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone" RELATED [ChemIDplus:]
synonym: "C24H31N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYCNETKPCXPXNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:26292
is_a: CHEBI:46845

[Term]
id: CHEBI:52052
name: phenylacetone
def: "A propanone that has formula C9H10O." []
synonym: "3-Phenyl-2-propanone" RELATED [ChemIDplus:]
synonym: "1-Phenyl-2-propanone" RELATED [SUBMITTER:]
synonym: "Phenyl-2-propanone" RELATED [ChemIDplus:]
synonym: "Phenylmethyl methyl ketone" RELATED [ChemIDplus:]
synonym: "Benzyl methyl ketone" RELATED [ChemIDplus:]
synonym: "1-phenylpropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetone" EXACT [SUBMITTER:]
synonym: "Methyl benzyl ketone" RELATED [ChemIDplus:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCCDLTOVEPVEJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:59331
name: mephedrone
def: "Propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes." []
synonym: "4-methylmethcathinone" RELATED [ChEBI:]
synonym: "4-MMC" RELATED [ChEBI:]
synonym: "4-methylephedrone" RELATED [ChEBI:]
synonym: "2-(methylamino)-1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15NO" RELATED FORMULA [ChEBI:]
synonym: "CNC(C)C(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YELGFTGWJGBAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292
is_a: CHEBI:35338

[Term]
id: CHEBI:59332
name: 2-aminopropiophenone
def: "Propiophenone substituted at the beta-carbon by an amino group." []
synonym: "2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminoethyl phenyl ketone" RELATED [ChEBI:]
synonym: "C9H11NO" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUAQLLVFLMYYJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292
is_a: CHEBI:32877

[Term]
id: CHEBI:4110
name: cathinone
def: "The S stereoisomer of 2-aminopropiophenone." []
synonym: "D-Cathinone" RELATED [KEGG COMPOUND:]
synonym: "cathinonum" RELATED INN [ChemIDplus:]
synonym: "(2S)-2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "cathinone" RELATED INN [ChemIDplus:]
synonym: "Cathinone" EXACT [KEGG COMPOUND:]
synonym: "catinona" RELATED INN [ChemIDplus:]
synonym: "Norephedrone" RELATED [ChemIDplus:]
synonym: "C9H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUAQLLVFLMYYJJ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59332
is_a: CHEBI:59333

[Term]
id: CHEBI:425902
name: propiophenone
def: "A ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl." []
synonym: "1-Phenyl-1-propanone" RELATED [ChemIDplus:]
synonym: "Propionphenone" RELATED [NIST Chemistry WebBook:]
synonym: "1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionylbenzene" RELATED [ChemIDplus:]
synonym: "1-Phenyl-propan-1-one" RELATED [ChEMBL:]
synonym: "Ethyl phenyl ketone" RELATED [ChemIDplus:]
synonym: "Phenyl ethyl ketone" RELATED [ChemIDplus:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRIOVPPHQSLHCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:59335
name: 4-methylpropiophenone
def: "Propiophenone bearing a methyl group at C-4." []
synonym: "p-Tolyl ethyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(p-tolyl)propan-1-one" RELATED [ChEBI:]
synonym: "p-methylpropiophenone" RELATED [ChemIDplus:]
synonym: "4'-Methylpropiophenone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PATYHUUYADUHQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26292

[Term]
id: CHEBI:3023
name: benzbromarone
def: "A 1-benzofuran that has formula C17H12Br2O3." []
synonym: "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone" RELATED [ChemIDplus:]
synonym: "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran" RELATED [ChemIDplus:]
synonym: "Benzbromarone" EXACT [KEGG DRUG:]
synonym: "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uroleap (TN)" RELATED [KEGG DRUG:]
synonym: "C17H12Br2O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHQCHUCQKNIQEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087
is_a: CHEBI:38830

[Term]
id: CHEBI:35575
name: dialkenyl ketone
is_a: CHEBI:17087

[Term]
id: CHEBI:35572
name: phorone
def: "A dialkenyl ketone that has formula C9H14O." []
synonym: "sym-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:]
synonym: "s-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:]
synonym: "Diisopropylidene acetone" RELATED [ChemIDplus:]
synonym: "Diisobutenyl ketone" RELATED [ChemIDplus:]
synonym: "2,6-dimethylhepta-2,5-dien-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Heptadien-4-one, 2,6-dimethyl-" RELATED [NIST Chemistry WebBook:]
synonym: "C9H14O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC(=O)C=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTZWHHIREPJPTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35575

[Term]
id: CHEBI:3992
name: cyclic ketone
synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclic ketone" EXACT [KEGG COMPOUND:]
is_a: CHEBI:17087

[Term]
id: CHEBI:36132
name: alicyclic ketone
is_a: CHEBI:3992
relationship: has_parent_hydride CHEBI:33654

[Term]
id: CHEBI:23482
name: cyclohexanones
is_a: CHEBI:36132

[Term]
id: CHEBI:23478
name: cyclohexanedione
synonym: "Cyclohexandion" RELATED [ChEBI:]
synonym: "Zyklohexandion" RELATED [ChEBI:]
synonym: "cyclohexanedione" EXACT [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23482

[Term]
id: CHEBI:28286
name: cyclohexane-1,4-dione
alt_id: CHEBI:535
alt_id: CHEBI:18929
def: "A cyclohexanedione that has formula C6H8O2." []
synonym: "tetrahydroquinone" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexane-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dioxocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Cyclohexanedione" RELATED [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCC(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCZFGQYXRKMVFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23478

[Term]
id: CHEBI:17766
name: cyclohexane-1,3-dione
alt_id: CHEBI:14050
alt_id: CHEBI:23473
alt_id: CHEBI:4010
def: "A cyclohexanedione that has formula C6H8O2." []
synonym: "cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroresorcinol" RELATED [KEGG COMPOUND:]
synonym: "1,3-Cyclohexanedione" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexane-1,3-dione" EXACT [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJSLFCCWAKVHIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23478

[Term]
id: CHEBI:41674
name: cyclohexane-1,2-dione
alt_id: CHEBI:41668
alt_id: CHEBI:4008
def: "A cyclohexanedione that has formula C6H8O2." []
synonym: "1,2-dioxocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-cyclohexanedione" RELATED [ChemIDplus:]
synonym: "cyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-cyclohexadione" RELATED [NIST Chemistry WebBook:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23478

[Term]
id: CHEBI:16145
name: 3,5/4-trihydroxycyclohexane-1,2-dione
alt_id: CHEBI:1411
alt_id: CHEBI:19912
alt_id: CHEBI:11711
synonym: "rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione" RELATED [ChEBI:]
synonym: "3,5/4-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5/4-Trihydroxycyclohexa-1,2-dione" RELATED [KEGG COMPOUND:]
synonym: "3,5/4-trihydroxycyclohexa-1,2-dione" RELATED [UniProt:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24693

[Term]
id: CHEBI:28446
name: 3D-3,5/4-trihydroxycyclohexane-1,2-dione
alt_id: CHEBI:20887
def: "A 3,5/4-trihydroxycyclohexane-1,2-dione that has formula C6H8O5." []
synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHFQRUVRUBHHRE-CJPQEGFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16145

[Term]
id: CHEBI:17854
name: cyclohexanone
alt_id: CHEBI:41770
alt_id: CHEBI:14052
alt_id: CHEBI:23481
alt_id: CHEBI:4014
def: "A cyclic ketone that consists of cyclohexane bearing a single oxo substituent." []
synonym: "Ketohexamethylene" RELATED [ChemIDplus:]
synonym: "Oxocyclohexane" RELATED [HMDB:]
synonym: "Cyclohexyl ketone" RELATED [ChemIDplus:]
synonym: "Ketocyclohexane" RELATED [HMDB:]
synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYCLOHEXANONE" EXACT [PDBeChem:]
synonym: "Cyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23482

[Term]
id: CHEBI:1921
name: 4-oxocyclohexanecarboxylic acid
def: "A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group." []
synonym: "4-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ketocyclohexanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-cyclohexanone-4-carboxylic acid" RELATED [ChEBI:]
synonym: "cyclohexanone-4-carboxylic acid" RELATED [ChEBI:]
synonym: "C7H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35952

[Term]
id: CHEBI:24693
name: hydroxycyclohexanone
is_a: CHEBI:23482

[Term]
id: CHEBI:17878
name: 2-hydroxycyclohexan-1-one
alt_id: CHEBI:11595
alt_id: CHEBI:1152
alt_id: CHEBI:19634
def: "A hydroxycyclohexanone that has formula C6H10O2." []
synonym: "2-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxycyclohexan-1-one" EXACT [KEGG COMPOUND:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODZTXUXIYGJLMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24693

[Term]
id: CHEBI:17611
name: 3-hydroxycyclohexanone
alt_id: CHEBI:1542
alt_id: CHEBI:20069
alt_id: CHEBI:11832
def: "A hydroxycyclohexanone that has formula C6H10O2." []
synonym: "3-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxycyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxycyclohexan-1-one" RELATED [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWEVQGUWCLBRMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24693

[Term]
id: CHEBI:25881
name: pentahydroxycyclohexanone
is_a: CHEBI:24693

[Term]
id: CHEBI:17811
name: 2,4,6/3,5-pentahydroxycyclohexanone
alt_id: CHEBI:19339
alt_id: CHEBI:900
alt_id: CHEBI:11435
def: "A pentahydroxycyclohexanone that has formula C6H10O6." []
synonym: "2,4,6/3,5-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-inosose" RELATED [ChEBI:]
synonym: "2-Inosose" RELATED [KEGG COMPOUND:]
synonym: "scyllo-Inosose" RELATED [KEGG COMPOUND:]
synonym: "2,4,6/3,5-Pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYEGBDHSGHXOGT-HYFGLKJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25881

[Term]
id: CHEBI:16058
name: 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone
alt_id: CHEBI:20633
alt_id: CHEBI:12181
alt_id: CHEBI:2132
def: "A pentahydroxycyclohexanone that has formula C7H12O6." []
synonym: "(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:]
synonym: "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:]
synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKPFEZAOAAZDPP-QCNSFQOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25881

[Term]
id: CHEBI:50920
name: 2D-2,3,5/4,6-pentahydroxycyclohexanone
def: "A pentahydroxycyclohexanone that has formula C6H10O6." []
synonym: "(2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYEGBDHSGHXOGT-QFYCRYKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25881

[Term]
id: CHEBI:30986
name: frequentin
def: "An antibiotic produced by Penicillium frequentans Westling." []
synonym: "(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\\C=C\\C=C\\CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHZVWXOKIRZLCJ-RVZXZRSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49319
is_a: CHEBI:24693

[Term]
id: CHEBI:50378
name: nitisinone
def: "A cyclohexanone that has formula C14H10F3NO5." []
synonym: "1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-" RELATED [ChemIDplus:]
synonym: "nitisinonum" RELATED INN [ChEBI:]
synonym: "Orfadin" RELATED BRAND_NAME [DrugBank:]
synonym: "nitisinona" RELATED INN [ChEBI:]
synonym: "2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione" RELATED [ChemIDplus:]
synonym: "nitisinone" RELATED INN [ChemIDplus:]
synonym: "2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10F3NO5" RELATED FORMULA [KEGG DRUG:]
synonym: "[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUBCNLGXQFSTLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23482
is_a: CHEBI:48109

[Term]
id: CHEBI:6121
name: ketamine
alt_id: CHEBI:138833
def: "Cyclohexanone in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group." []
synonym: "2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone" RELATED [ChemIDplus:]
synonym: "special K" RELATED [ChemIDplus:]
synonym: "cetamina" RELATED INN [ChemIDplus:]
synonym: "NMDA" RELATED [ChEBI:]
synonym: "ketaminum" RELATED INN [ChemIDplus:]
synonym: "Ketamine" EXACT [KEGG COMPOUND:]
synonym: "(+-)-ketamine" RELATED [ChemIDplus:]
synonym: "DL-ketamine" RELATED [ChEBI:]
synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketamine" RELATED INN [ChemIDplus:]
synonym: "dl-ketamine" RELATED [ChemIDplus:]
synonym: "2-(methylamino)-2-(2-chlorophenyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone" RELATED [ChEMBL:]
synonym: "KETAMINE" EXACT [ChEMBL:]
synonym: "C13H16ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQEZLKZALYSWHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23482
is_a: CHEBI:36683
is_a: CHEBI:50995

[Term]
id: CHEBI:580604
name: (R)-ketamine
def: "The R- (less active) enantiomer of ketamine." []
synonym: "(+)-ketamine" RELATED [ChEBI:]
synonym: "(R)-(+)-ketamine" RELATED [ChEBI:]
synonym: "(2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus:]
synonym: "(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16ClNO" RELATED FORMULA [ChEBI:]
synonym: "CN[C@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQEZLKZALYSWHR-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6121

[Term]
id: CHEBI:60799
name: esketamine
def: "The S- (more active) enantiomer of ketamine." []
synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus:]
synonym: "(S)-ketamine" RELATED [ChemIDplus:]
synonym: "(S)-(-)-ketamine" RELATED [ChemIDplus:]
synonym: "(-)-ketamine" RELATED [ChemIDplus:]
synonym: "esketamine" RELATED INN [ChemIDplus:]
synonym: "C13H16ClNO" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQEZLKZALYSWHR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6121

[Term]
id: CHEBI:36140
name: cyclopentanones
is_a: CHEBI:36132

[Term]
id: CHEBI:16486
name: cyclopentanone
alt_id: CHEBI:4023
alt_id: CHEBI:14058
alt_id: CHEBI:23496
def: "A cyclic ketone that consists of cyclopentane bearing a single oxo substituent." []
synonym: "cyclopentanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketocyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "ketopentamethylene" RELATED [NIST Chemistry WebBook:]
synonym: "oxocyclopentane" RELATED [ChEBI:]
synonym: "Cyclopentanone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36140

[Term]
id: CHEBI:41456
name: cyclopentane-1,3-dione
alt_id: CHEBI:41454
alt_id: CHEBI:36127
def: "A cyclopentanone that has formula C5H6O2." []
synonym: "cyclopentane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-cyclopentanedione" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-cyclopentadione" RELATED [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOGSONSNCYTHPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36140

[Term]
id: CHEBI:46944
name: cyclobutenone
synonym: "cyclobutenones" RELATED [ChEBI:]
is_a: CHEBI:36132

[Term]
id: CHEBI:41209
name: 3-(galactopyranosyloxy)-N-(3-\{4-[3-(\{2-[(3-\{4-[3-(\{[3-(galactopyranosyloxy)-5-nitrophenyl]carbonyl\}amino)propyl]piperazin-1-yl\}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl\}amino)propyl]piperazin-1-yl\}propyl)-5-nitrobenzamide
is_a: CHEBI:24163
is_a: CHEBI:46845
is_a: CHEBI:46944
is_a: CHEBI:22702
is_a: CHEBI:35716

[Term]
id: CHEBI:48953
name: cyclohexenones
def: "Any six-membered alicyclic ketone having one double bond in the ring." []
is_a: CHEBI:36132

[Term]
id: CHEBI:48951
name: cyclohexenone
def: "The parent compound of the cyclohexenones, composed of cyclohexanone having one double bond in the ring." []
synonym: "cyclohexen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:36404
is_a: CHEBI:48953

[Term]
id: CHEBI:15977
name: cyclohex-2-enone
alt_id: CHEBI:4007
alt_id: CHEBI:23463
alt_id: CHEBI:14047
def: "A cyclohexenone having its C=C double bond at the 2-position." []
synonym: "cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohexen-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-oxocyclohexene" RELATED [ChemIDplus:]
synonym: "2-cyclohexenone" RELATED [NIST Chemistry WebBook:]
synonym: "1-cyclohexen-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "Cyclohex-2-enone" EXACT [KEGG COMPOUND:]
synonym: "2-Cyclohexen-1-one" RELATED [KEGG COMPOUND:]
synonym: "2-cyclohexen-1-one" RELATED [ChEBI:]
synonym: "C6H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWFSEYBSWVRWGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48951

[Term]
id: CHEBI:16694
name: 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
alt_id: CHEBI:20532
alt_id: CHEBI:12098
alt_id: CHEBI:2046
def: "A cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position." []
synonym: "(5S,6S)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one" RELATED [KEGG COMPOUND:]
synonym: "5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" RELATED [KEGG COMPOUND:]
synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1CC=C(O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57864
is_a: CHEBI:3992

[Term]
id: CHEBI:48952
name: cyclohex-3-enone
def: "A cyclohexenone that has formula C6H8O." []
synonym: "cyclohex-3-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "C6H8O" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNLZLLDMKRKVEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48951

[Term]
id: CHEBI:53075
name: cyclopropenone
def: "Three-membered alicyclic ketones containing a single C=C double bond." []
synonym: "cyclopropenones" RELATED [ChEBI:]
is_a: CHEBI:36132

[Term]
id: CHEBI:53074
name: diphenylcyclopropenone
def: "A cyclopropenone compound having phenyl substituents at the 2- and 3-positions." []
synonym: "2,3-diphenylcycloprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Diphenylcyclopropenone" RELATED [ChemIDplus:]
synonym: "2,3-Diphenylcycloprop-2-en-1-one" RELATED [ChemIDplus:]
synonym: "DPC" RELATED [NIST Chemistry WebBook:]
synonym: "DPCP" RELATED [ChEBI:]
synonym: "Diphencyprone" RELATED [ChemIDplus:]
synonym: "Diphenylcyclopropenone" EXACT [ChemIDplus:]
synonym: "C15H10O" RELATED FORMULA [ChEBI:]
synonym: "O=c1c(-c2ccccc2)c1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCIBTBXNLVOFER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53075

[Term]
id: CHEBI:52141
name: squaric acid
synonym: "Oc1c(O)c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35605
is_a: CHEBI:36132
relationship: is_conjugate_acid_of CHEBI:59711

[Term]
id: CHEBI:53612
name: squaric acid dibutyl ester
def: "A dibutyl ether derivative of squaric acid." []
synonym: "3,4-Dibutoxy-3-cyclobutene-1,2-dione" RELATED [ChemIDplus:]
synonym: "SADBE" RELATED [ChEBI:]
synonym: "3,4-dibutoxycyclobut-3-ene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCOc1c(OCCCC)c(=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBRWELTXMQSEIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992
is_a: CHEBI:46786

[Term]
id: CHEBI:59718
name: cyclobutenones
def: "Compounds containing an unsaturated four-membered carbon ring bearing an oxo group." []
is_a: CHEBI:36132

[Term]
id: CHEBI:59717
name: squaraine
def: "Any 1,3-disubstituted squaric acid derivative." []
synonym: "squaraines" RELATED [ChEBI:]
is_a: CHEBI:59718

[Term]
id: CHEBI:52272
name: squarylium dye III
def: "A squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring." []
synonym: "2-[4-(dimethylamino)phenyl]-4-[4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobut-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N2O2/c1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-12H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HERJDZWHZQOZLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23806
is_a: CHEBI:59717

[Term]
id: CHEBI:36141
name: quinone
alt_id: CHEBI:26517
alt_id: CHEBI:13684
def: "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." []
synonym: "quinones" RELATED [ChEBI:]
synonym: "quinone" EXACT [IUPAC:]
synonym: "Chinon" RELATED [ChEBI:]
synonym: "quinones" EXACT IUPAC_NAME [IUPAC:]
synonym: "a quinone" RELATED [UniProt:]
is_a: CHEBI:50860
is_a: CHEBI:3992

[Term]
id: CHEBI:25357
name: mitomycin
synonym: "mitomycins" RELATED [ChEBI:]
is_a: CHEBI:38303
is_a: CHEBI:23003
is_a: CHEBI:36141

[Term]
id: CHEBI:27504
name: mitomycin C
alt_id: CHEBI:6953
alt_id: CHEBI:25356
def: "A mitomycin that has formula C15H18N4O5." []
synonym: "MMC" RELATED [ChemIDplus:]
synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus:]
synonym: "Mitocin-C" RELATED [ChemIDplus:]
synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ametycine" RELATED [ChemIDplus:]
synonym: "Mutamycin" RELATED [ChemIDplus:]
synonym: "Mitomycin C" EXACT [KEGG COMPOUND:]
synonym: "Mitomycin" RELATED [KEGG COMPOUND:]
synonym: "C15H18N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25357

[Term]
id: CHEBI:2373
name: acamelin
def: "A quinone that has formula C10H8O4." []
synonym: "6-methoxy-2-methyl-1-benzofuran-4,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acamelin" EXACT [KEGG COMPOUND:]
synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)c2cc(C)oc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNQLVCZXYPFUHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:36141

[Term]
id: CHEBI:18315
name: pyrroloquinoline quinone
alt_id: CHEBI:45251
alt_id: CHEBI:7881
alt_id: CHEBI:49082
alt_id: CHEBI:26460
alt_id: CHEBI:14986
def: "A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." []
synonym: "coenzyme PQQ" RELATED [ChemIDplus:]
synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione" RELATED [ChemIDplus:]
synonym: "PQQ" RELATED [UniProt:]
synonym: "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid" RELATED [RESID:]
synonym: "methoxatin" RELATED [ChemIDplus:]
synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone" RELATED [RESID:]
synonym: "PYRROLOQUINOLINE QUINONE" EXACT [PDBeChem:]
synonym: "Pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:]
synonym: "Pyrroloquinoline quinone" EXACT [KEGG COMPOUND:]
synonym: "Pyrrolo-quinoline quinone" RELATED [KEGG COMPOUND:]
synonym: "PQQ" RELATED [KEGG COMPOUND:]
synonym: "C14H6N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141
relationship: is_conjugate_acid_of CHEBI:58442
is_a: CHEBI:27093
is_a: CHEBI:26461

[Term]
id: CHEBI:28192
name: 2-demethylmenaquinone
alt_id: CHEBI:1072
alt_id: CHEBI:19547
def: "A quinone that has formula C15H14O2(C5H8)n." []
synonym: "2-demethylmenaquinones" RELATED [ChEBI:]
synonym: "a 2-demethylmenaquinone" RELATED [UniProt:]
synonym: "2-Demethylmenaquinone" EXACT [KEGG COMPOUND:]
synonym: "C15H14O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSDFYZPKJKRCRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141

[Term]
id: CHEBI:48455
name: 2-demethylmenaquinone-8
def: "A 2-demethylmenaquinone that has formula C50H70O2." []
synonym: "(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "2-demethylmenaquinone-8" EXACT [UniProt:]
synonym: "demethylmenaquinone" RELATED [ChemIDplus:]
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H70O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDUBPWSFXUAETN-AENDIINCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28192

[Term]
id: CHEBI:49108
name: dopachrome
def: "A quinone that has formula C9H7NO4." []
synonym: "2,3,5,6-tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC2=CC(=O)C(=O)C=C2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141

[Term]
id: CHEBI:15772
name: L-dopachrome
alt_id: CHEBI:21281
alt_id: CHEBI:6212
alt_id: CHEBI:13099
def: "The L-enantiomer of dopachrome." []
synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-L-Carboxy-2,3-dihydroindole-5,6-quinone" RELATED [KEGG COMPOUND:]
synonym: "L-Dopachrome" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49108
relationship: is_conjugate_acid_of CHEBI:57509

[Term]
id: CHEBI:49109
name: D-dopachrome
def: "The D-enantiomer of dopachrome." []
synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Dopachrome" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49108
relationship: is_conjugate_acid_of CHEBI:58782

[Term]
id: CHEBI:51285
name: acenoquinone
def: "Quinones containing an acene fused ring system." []
synonym: "acenoquinones" RELATED [ChEBI:]
synonym: "acenoquinone" EXACT [ChEBI:]
is_a: CHEBI:51269
is_a: CHEBI:36141

[Term]
id: CHEBI:22580
name: anthraquinone
synonym: "anthraquinones" RELATED [ChEBI:]
synonym: "anthracenequinones" RELATED [ChEBI:]
is_a: CHEBI:46955
is_a: CHEBI:51285

[Term]
id: CHEBI:24293
name: glucosyloxyanthraquinone
is_a: CHEBI:22580

[Term]
id: CHEBI:17770
name: 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
alt_id: CHEBI:11260
alt_id: CHEBI:630
alt_id: CHEBI:19047
def: "A glucosyloxyanthraquinone that has formula C20H18O9." []
synonym: "2-alizarin-beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "alizarin-2-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C20H18O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPUCQUKLBVSNAF-UJXPUUNTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24293

[Term]
id: CHEBI:37485
name: hydroxyanthraquinones
alt_id: CHEBI:24672
alt_id: CHEBI:13829
def: "An anthraquinone substituted with one or more hydroxy groups." []
synonym: "an hydroxyanthraquinone" RELATED [UniProt:]
is_a: CHEBI:22580

[Term]
id: CHEBI:37488
name: trihydroxyanthraquinone
synonym: "trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:2755
name: anthragallol
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,2,3-trihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "anthragallic acid" RELATED [ChemIDplus:]
synonym: "1,2,3-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2,3-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "Anthragallol" EXACT [KEGG COMPOUND:]
synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHKDJQYHVWSRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:37486
name: anthrapurpurin
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,2,7-trihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "1,2,7-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2,7-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthrapurpurin" EXACT [ChemIDplus:]
synonym: "1,2,7-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNHUAWNEKMITEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:8645
name: purpurin
def: "Tricyclic aromatic compound, derived from anthracene by substitution of oxo- groups at C-9 and C-10; and of hydroxyl groups at C-1, C-2 and C-4." []
synonym: "1,2,4-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "1,2,4-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2,4-trihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-trihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "purpurine" RELATED [ChemIDplus:]
synonym: "hydroxylizaric acid" RELATED [ChemIDplus:]
synonym: "Pr" RELATED [ChEBI:]
synonym: "1,2,4-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-Trihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "Purpurin" EXACT [KEGG COMPOUND:]
synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBNQQADTFFCFGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:37489
name: flavopurpurin
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,2,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2,6-trihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "1,2,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "flavopurpurin" EXACT [ChemIDplus:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWPVOAUJFKGLQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:37490
name: 1,4,5-trihydroxyanthraquinone
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,4,5-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,4,5-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,4,5-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRKNCOCERFKSLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:37491
name: 1,4,6-trihydroxyanthraquinone
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,4,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,4,6-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O5/c15-6-1-2-7-8(5-6)14(19)12-10(17)4-3-9(16)11(12)13(7)18/h1-5,15-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDXKFCSGFMVEEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37488

[Term]
id: CHEBI:37496
name: tetrahydroxyanthraquinone
synonym: "tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:37495
name: quinalizarin
def: "A tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions." []
synonym: "1,2,5,8-tetrahydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "quinalizarin" EXACT [ChemIDplus:]
synonym: "Alizarine Bordeaux B" RELATED [ChemIDplus:]
synonym: "1,2,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,5,8-tetrahydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "1,4,5,6-tetrahydroxyanthraquinone" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "Alizarinbordeaux" RELATED [NIST Chemistry WebBook:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBHKTXLEJZIDJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37496

[Term]
id: CHEBI:37479
name: 1,4,5,8-tetrahydroxyanthraquinone
def: "A tetrahydroxyanthraquinone that has formula C14H8O6." []
synonym: "1,4,5,8-tetrahydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,4,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,8-leucotetraoxyanthraquinone" RELATED [NIST Chemistry WebBook:]
synonym: "1,4,5,8-Tetrahydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "1,4,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "1,4,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOGCSKLTQHBFLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37496

[Term]
id: CHEBI:37497
name: 1,2,5,6-tetrahydroxyanthraquinone
def: "A tetrahydroxyanthraquinone that has formula C14H8O6." []
synonym: "1,2,5,6-tetrahydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,2,5,6-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,5,6-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIAOMKQPMHYQTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37496

[Term]
id: CHEBI:37499
name: hexahydroxyanthraquinone
synonym: "hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:37498
name: 1,2,4,5,6,8-hexahydroxyanthraquinone
def: "A hexahydroxyanthraquinone that has formula C14H8O8." []
synonym: "1,2,4,5,6,8-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMRNCQMFQXTUGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37499

[Term]
id: CHEBI:37500
name: rufigallol
def: "A hexahydroxyanthraquinone that has formula C14H8O8." []
synonym: "rufigallic acid" RELATED [ChEBI:]
synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "rufigallol" EXACT [ChemIDplus:]
synonym: "1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEIMTOOWBACOHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37499

[Term]
id: CHEBI:50729
name: mitoxantrone
alt_id: CHEBI:6955
alt_id: CHEBI:43919
def: "A hydroxyanthraquinone that has formula C22H28N4O6." []
synonym: "mitoxantronum" RELATED INN [ChemIDplus:]
synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "mitoxantrona" RELATED INN [ChemIDplus:]
synonym: "mitoxantrone" RELATED INN [ChemIDplus:]
synonym: "Mitoxantrone" EXACT [KEGG COMPOUND:]
synonym: "1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE" RELATED [PDBeChem:]
synonym: "C22H28N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:3687
name: chrysophanol
def: "A hydroxyanthraquinone in which two hydroxy groups are present at C-1 and C-8, along with a methyl substituent at C-3." []
synonym: "1,8-Dihydroxy-3-methylanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysophanic acid" RELATED [KEGG COMPOUND:]
synonym: "3-methylchrysazin" RELATED [ChemIDplus:]
synonym: "Chrysophansaeure" RELATED [ChEBI:]
synonym: "Chrysophanol" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methyl-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:3688
name: chrysophanol 8-O-beta-D-glucoside
def: "A beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8." []
synonym: "Chrysophanol 8-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysophanol 8-glucoside" RELATED [KEGG COMPOUND:]
synonym: "8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMMOMSNMMDMSRB-JNHRPPPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:7635
name: 2-hydroxychrysophanol
def: "A hydroxyanthraquinone in which three hydroxy groups are present at C-1, C-2 and C-8, along with a methyl substituent at C-3." []
synonym: "2-Hydroxychrysophanol" EXACT [KEGG COMPOUND:]
synonym: "Norobtusifolin" RELATED [KEGG COMPOUND:]
synonym: "1,2,8-trihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:28677
name: 1,4-dihydroxy-2-methylanthraquinone
alt_id: CHEBI:18932
alt_id: CHEBI:538
def: "A hydroxyanthraquinone that has formula C15H10O4." []
synonym: "1,4-dihydroxy-2-methyl-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,4-dihydroxy-2-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Dihydroxy-2-methylanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXHLSZPLSSDYCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:16200
name: questin
alt_id: CHEBI:14997
alt_id: CHEBI:8706
alt_id: CHEBI:26486
def: "A hydroxyanthraquinone that has formula C16H12O5." []
synonym: "1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione" RELATED [IUBMB:]
synonym: "1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione" RELATED [IUPAC:]
synonym: "1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "emodin-8-methyl ether" RELATED [ChemIDplus:]
synonym: "Questin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57676
is_a: CHEBI:37485

[Term]
id: CHEBI:37386
name: aurantio-obtusin
synonym: "1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNXZPKOEJUFJON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:28268
name: aurantio-obtusin beta-D-glucoside
alt_id: CHEBI:2924
alt_id: CHEBI:22675
def: "A beta-D-glucoside that has formula C23H24O12." []
synonym: "4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aurantio-obtusin beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C23H24O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQYQYAJWKXDTHR-PHVGODQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:42223
name: emodin
alt_id: CHEBI:42221
alt_id: CHEBI:4782
def: "A hydroxyanthraquinone that has formula C15H10O5." []
synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [PDBeChem:]
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Schuttgelb" RELATED [ChemIDplus:]
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [ChemIDplus:]
synonym: "Emodin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:37483
name: hydroxyanthraquinone
synonym: "hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:28877
name: 1-hydroxyanthraquinone
alt_id: CHEBI:19053
alt_id: CHEBI:5799
def: "A hydroxyanthraquinone that has formula C14H8O3." []
synonym: "1-hydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "alpha-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "1-Hydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "C14H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTLXPCBPYBNQNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37483

[Term]
id: CHEBI:53089
name: 4-bromo-1-hydroxyanthraquinone-2-carboxylic acid
def: "A 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position." []
synonym: "4-bromo-1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Az-B" RELATED [ChEBI:]
synonym: "C15H7BrO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRIYMOFQRPRQDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28877
is_a: CHEBI:37141
is_a: CHEBI:33575

[Term]
id: CHEBI:37482
name: 2-hydroxyanthraquinone
def: "A hydroxyanthraquinone that has formula C14H8O3." []
synonym: "beta-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "2-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "2-hydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCDBEYOJCZLKMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37483

[Term]
id: CHEBI:37484
name: dihydroxyanthraquinone
synonym: "dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:16866
name: alizarin
alt_id: CHEBI:22312
alt_id: CHEBI:2574
alt_id: CHEBI:13756
def: "A 1,2-dihydroxyanthraquinone having oxo groups at C-9 and C-10." []
synonym: "1,2-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "Turkey Red" RELATED [ChemIDplus:]
synonym: "1,2-Anthraquinonediol" RELATED [ChemIDplus:]
synonym: "1,2-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,2-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Az" RELATED [ChEBI:]
synonym: "Alizarin B" RELATED [ChemIDplus:]
synonym: "Alizarin Red" RELATED [ChemIDplus:]
synonym: "Dihydroxy-9,10-anthracenedione" RELATED [KEGG COMPOUND:]
synonym: "Alizarin" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGCKGOZRHPZPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484

[Term]
id: CHEBI:34250
name: anthraflavin
def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-3 and C-7; and of oxo- substituents at C-9 and C-10." []
synonym: "2,6-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "anthraflavic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Az-F" RELATED [ChEBI:]
synonym: "2,6-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "anthraflavin" EXACT [ChemIDplus:]
synonym: "2,6-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "2,6-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=APAJFZPFBHMFQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484
is_a: CHEBI:46955
relationship: has_parent_hydride CHEBI:35298

[Term]
id: CHEBI:3682
name: chrysazin
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "1,8-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "Dioxyanthrachinonum" RELATED [ChemIDplus:]
synonym: "dantronum" RELATED INN [ChemIDplus:]
synonym: "Chrysazin" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dantrona" RELATED INN [ChemIDplus:]
synonym: "dantron" RELATED INN [ChEBI:]
synonym: "Danthron" RELATED [KEGG COMPOUND:]
synonym: "dantrone" RELATED INN [ChemIDplus:]
synonym: "1,8-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,8-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "1,8-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBPFLULOKWLNNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484

[Term]
id: CHEBI:37487
name: quinizarin
def: "A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions." []
synonym: "1,4-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,4-dihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "1,4-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chinizarin" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "quinizarine" RELATED [ChemIDplus:]
synonym: "1,4-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "quinizarin" EXACT [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUEIZVNYDFNHJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484

[Term]
id: CHEBI:37501
name: anthrarufin
def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-1and C-5; and of oxo- substituents at C-9 and C-10." []
synonym: "anthrarufin" EXACT [ChemIDplus:]
synonym: "1,5-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:]
synonym: "1,5-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Az-U" RELATED [ChEBI:]
synonym: "1,5-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,5-dihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "1,5-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPICKYUTICNNNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484
is_a: CHEBI:46955
relationship: has_parent_hydride CHEBI:35298

[Term]
id: CHEBI:37502
name: xanthopurpurin
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "1,3-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "1,3-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthopurpurin" EXACT [ChemIDplus:]
synonym: "Purpuroxanthin" RELATED [ChEBI:]
synonym: "purpuroxanthine" RELATED [ChEBI:]
synonym: "1,3-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "1,3-dihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484

[Term]
id: CHEBI:37503
name: isoanthraflavin
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "2,7-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "2,7-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,7-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "2,7-dihydroxyanthraquinone" RELATED [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZTIWMXQXBQJNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484

[Term]
id: CHEBI:53088
name: alizarin complexone
def: "A 1,2-dihydroxyanthraquinone compound having a bis[(carboxymethyl)amino]methyl substituent at the 3-position." []
synonym: "Alizarine complexone" RELATED [ChemIDplus:]
synonym: "3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)" RELATED [ChemIDplus:]
synonym: "Alizarin complexone" EXACT [ChemIDplus:]
synonym: "3-Aminomethylalizarin-N,N-diacetic acid" RELATED [ChemIDplus:]
synonym: "Alizarin complexon" RELATED [ChemIDplus:]
synonym: "Alizarine complexon" RELATED [ChemIDplus:]
synonym: "2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino}diacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydroxy-anthrachinon-3-methylen-iminodiessigsaeure" RELATED [ChemIDplus:]
synonym: "Alizarin Fluorine Blue" RELATED [ChemIDplus:]
synonym: "Alizarinkomplexon" RELATED [ChemIDplus:]
synonym: "Az-C" RELATED [ChEBI:]
synonym: "Alizarine Fluorine Blue" RELATED [ChemIDplus:]
synonym: "{[(3,4-Dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate" RELATED [ChemIDplus:]
synonym: "C19H15NO8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWIGYBONXWGOQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:37484

[Term]
id: CHEBI:40863
name: alizarin red
def: "A 1,2-dihydroxyanthraquinone compound having a sulfo substituent at the 3-position." []
synonym: "Alizarin Red S free acid" RELATED [ChemIDplus:]
synonym: "Az-R" RELATED [ChEBI:]
synonym: "Alizarin Red S" RELATED [ChemIDplus:]
synonym: "ALIZARIN RED" EXACT [PDBeChem:]
synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxy-2-anthraquinonesulfonic acid" RELATED [ChemIDplus:]
synonym: "1,2-Dihydroxy-3-sulfoanthraquinone" RELATED [ChemIDplus:]
synonym: "3-Alizarinsulfonic acid" RELATED [ChemIDplus:]
synonym: "3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:]
synonym: "9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" RELATED [PDBeChem:]
synonym: "1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone" RELATED [ChemIDplus:]
synonym: "3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid" RELATED [ChemIDplus:]
synonym: "C14H8O7S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKYKXTRKURYNGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37484
is_a: CHEBI:33551

[Term]
id: CHEBI:28649
name: 2-(hydroxymethyl)anthraquinone
alt_id: CHEBI:19647
alt_id: CHEBI:1164
def: "An anthraquinone that has formula C15H10O3." []
synonym: "2-(hydroxymethyl)-9,10-anthraquinone" RELATED [IUPAC:]
synonym: "2-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymethylanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYKHAJGLEVKEAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:40448
name: 9,10-anthraquinone
alt_id: CHEBI:37478
alt_id: CHEBI:40439
def: "A tricyclic, aromatic compound derived from anthracene by the addition of two oxo- substituents at C-9 and C-10." []
synonym: "9,10-quinone" RELATED [ChEBI:]
synonym: "Az-Q" RELATED [ChEBI:]
synonym: "anthradione" RELATED [ChEBI:]
synonym: "anthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-anthraquinone" EXACT [IUPAC:]
synonym: "9,10-Anthrachinon" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-dioxoanthracene" RELATED [ChemIDplus:]
synonym: "anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthraquinone" RELATED [ChemIDplus:]
synonym: "9,10-Anthracendion" RELATED [ChEBI:]
synonym: "Anthrachinon" RELATED [ChEBI:]
synonym: "9,10-anthracenedione" RELATED [ChemIDplus:]
synonym: "C14H8O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1c2ccccc2C(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZVHIXYEVGDQDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:9427
name: 2-methylanthraquinone
def: "An anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group." []
synonym: "2-methylanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:]
synonym: "beta-methylanthraquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methylanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "Tectoquinone" RELATED [KEGG COMPOUND:]
synonym: "2-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJWGQARXZDRHCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:38167
name: physcion
def: "An anthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy substituents at the 3-position and a methyl substituent at the 6-position." []
synonym: "1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-Dihydroxy-3-methoxy-6-methylanthraquinone" RELATED [ChemIDplus:]
synonym: "Physcione" RELATED [ChemIDplus:]
synonym: "Emodin monomethyl ether" RELATED [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methyl-6-methoxyanthraquinone" RELATED [ChEBI:]
synonym: "1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione" RELATED [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFWOKTFYGVYKIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:27598
name: physcion 8-gentiobioside
alt_id: CHEBI:8184
alt_id: CHEBI:26107
def: "A gentiobioside that has formula C28H32O15." []
synonym: "8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Physcion diglucoside" RELATED [KEGG COMPOUND:]
synonym: "Physcion 8-O-beta-D-gentiobioside" RELATED [KEGG COMPOUND:]
synonym: "Physcion 8-gentiobioside" EXACT [KEGG COMPOUND:]
synonym: "C28H32O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMXXCMGLMRYEQD-BFTLVBKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24215

[Term]
id: CHEBI:44492
name: (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
alt_id: CHEBI:44488
alt_id: CHEBI:33092
def: "An anthraquinone that has formula C16H10O6." []
synonym: "(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID" RELATED [PDBeChem:]
synonym: "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "OXIDIZED ACETYL DITHRANOL" RELATED [PDBeChem:]
synonym: "C16H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKFRFGXQHSBCQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:52036
name: DRAQ5 dye
def: "An anthraquinone that has formula C22H28N4O4." []
synonym: "1,5-bis{[2-(dimethylamino)ethyl]amino}-4,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H28N4O4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPCPGQDHWVUSRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580

[Term]
id: CHEBI:61311
name: Reactive Blue 5
def: "Anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively." []
synonym: "RB5" RELATED [ChEBI:]
synonym: "R. blue 5" RELATED [ChEBI:]
synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid" RELATED [JCBN:]
synonym: "C29H20ClN7O11S3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSDSIQGBHACTLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22580
relationship: is_conjugate_acid_of CHEBI:61331

[Term]
id: CHEBI:51286
name: tetracenequinones
is_a: CHEBI:51285

[Term]
id: CHEBI:51288
name: tetracenequinone
synonym: "C18H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51286

[Term]
id: CHEBI:51287
name: tetracene-5,12-dione
def: "A tetracenequinone that has formula C18H10O2." []
synonym: "naphthacene-6,11-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "tetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,12-naphthacenedione" RELATED [NIST Chemistry WebBook:]
synonym: "naphthacene-5,12-dione" RELATED [NIST Chemistry WebBook:]
synonym: "5,12-naphthacenequinone" RELATED [ChemIDplus:]
synonym: "tetracenemonoquinone" RELATED [ChemIDplus:]
synonym: "5,12-tetracenequinone" RELATED [NIST Chemistry WebBook:]
synonym: "C18H10O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=C1c2ccccc2C(=O)c2cc3ccccc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZPBKINTWROMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51288

[Term]
id: CHEBI:51289
name: tetracene-1,4-dione
def: "A tetracenequinone that has formula C18H10O2." []
synonym: "tetracene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H10O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H10O2/c19-17-5-6-18(20)16-10-14-8-12-4-2-1-3-11(12)7-13(14)9-15(16)17/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAQTXHFYWBUHBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51288

[Term]
id: CHEBI:51578
name: benzimidazolequinone
def: "Compounds containing an imidazole ring fused to a benzoquinone." []
synonym: "benzimidazolequinones" RELATED [ChEBI:]
is_a: CHEBI:36141
is_a: CHEBI:22715

[Term]
id: CHEBI:51582
name: 5,6-bis[(2-hydroxyethyl)sulfanyl]benzimidazole-4,7-quinone
def: "A benzimidazolequinone that has formula C11H12N2O4S2." []
synonym: "5,6-bis[(2-hydroxyethyl)sulfanyl]-1H-benzimidazole-4,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-bis[(2-hydroxyethyl)thio]benzimidazole-4,7-quinone" RELATED [ChEBI:]
synonym: "C11H12N2O4S2" RELATED FORMULA [ChemIDplus:]
synonym: "OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4S2/c14-1-3-18-10-8(16)6-7(13-5-12-6)9(17)11(10)19-4-2-15/h5,14-15H,1-4H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJVWPQABKJLKAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51578

[Term]
id: CHEBI:51581
name: benzimidazole-4,7-quinone
def: "A benzimidazolequinone that has formula C7H4N2O2." []
synonym: "4,7-benzimidazolequinone" RELATED [ChEBI:]
synonym: "1H-benzimidazole-4,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,7-Benzimidazoledione" RELATED [ChemIDplus:]
synonym: "C7H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1C=CC(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVXXFOQQHBSTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51578

[Term]
id: CHEBI:51880
name: asterriquinones
def: "Compounds containing the asterriquinone skeleton." []
is_a: CHEBI:51879
is_a: CHEBI:36141

[Term]
id: CHEBI:51881
name: asterriquinone
def: "A member of the asterriquinones that has formula C32H30N2O4." []
synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "C32H30N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C=C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c2cn(c3ccccc23)C(C)(C)C=C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMHWTYMNRHJTQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51880

[Term]
id: CHEBI:51883
name: asterriquinone dimethyl ether
def: "An asterriquinone that has formula C34H34N2O4." []
synonym: "2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dimethoxy-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "C34H34N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(C(=O)C(OC)=C(C1=O)c1cn(c2ccccc12)C(C)(C)C=C)c1cn(c2ccccc12)C(C)(C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXFUEPJMSRNLDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51880

[Term]
id: CHEBI:51884
name: tetrahydroasterriquinone
def: "An asterriquinone that has formula C32H34N2O4." []
synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbutan-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H34N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c2cn(c3ccccc23)C(C)(C)CC)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXRDUMBQGCRVSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51880

[Term]
id: CHEBI:15342
name: acenaphthene-1,2-dione
alt_id: CHEBI:13702
alt_id: CHEBI:40798
alt_id: CHEBI:2381
alt_id: CHEBI:22155
def: "The 1,2-diketo derivative of acenaphthene." []
synonym: "acenaphthylene-1,2-quinone" RELATED [IUPAC:]
synonym: "1,2-acenaphthenequinone" RELATED [ChemIDplus:]
synonym: "Aq" RELATED [ChEBI:]
synonym: "1,2-acenaphthenedione" RELATED [NIST Chemistry WebBook:]
synonym: "acenaphthylenedione" RELATED [ChEBI:]
synonym: "1,2-acenaphthylenedione" RELATED [NIST Chemistry WebBook:]
synonym: "acenaphthylene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "diketoacenaphthene" RELATED [ChEBI:]
synonym: "acenaphthodione" RELATED [ChEBI:]
synonym: "ACENAPHTHENEQUINONE" RELATED [PDBeChem:]
synonym: "1,2-Diketoacenaphthene" RELATED [KEGG COMPOUND:]
synonym: "Acenaphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "acenaphthene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acenaphthenequinone" RELATED [KEGG COMPOUND:]
synonym: "C12H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1c2cccc3cccc(c23)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:22154
is_a: CHEBI:36141

[Term]
id: CHEBI:59141
name: phanquone
def: "The 5,6-diketo derivative of 4,7-phenanthroline." []
synonym: "Phanchinonum" RELATED [ChemIDplus:]
synonym: "4,7-Phenanthroline-5,6-dione" RELATED [ChEBI:]
synonym: "fanquinona" RELATED INN [ChemIDplus:]
synonym: "phanquinonum" RELATED INN [ChemIDplus:]
synonym: "Phanquinone" RELATED [ChemIDplus:]
synonym: "Entobex" RELATED [ChemIDplus:]
synonym: "4,7-Phenanthrolene-5,6-quinone" RELATED [ChemIDplus:]
synonym: "Enthohex" RELATED [ChemIDplus:]
synonym: "4,7-phenanthroline-5,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C(=O)c2ncccc2-c2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLPADTBFADIFKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141
relationship: has_parent_hydride CHEBI:36419

[Term]
id: CHEBI:8413
name: primin
def: "A 1,4-benzoquinone having a methoxy substituent at the 2-position and an n-pentyl substituent at the 6-position." []
synonym: "2-Methoxy-6-n-pentyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2-methoxy-6-pentyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC1=CC(=O)C=C(OC)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLWIMKWZMGJRBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141

[Term]
id: CHEBI:17136
name: 2,8-dihydroxy-1,4-naphthoquinone
alt_id: CHEBI:1402
alt_id: CHEBI:19907
alt_id: CHEBI:11708
def: "The 2,8-dihydroxy derivative of 1,4-naphthoquinone." []
synonym: "2,8-dihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dihydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "C10H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)c2cccc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58026
is_a: CHEBI:36141

[Term]
id: CHEBI:27406
name: indole-5,6-quinone
alt_id: CHEBI:5912
alt_id: CHEBI:24819
def: "An indoledione that has formula C8H5NO2." []
synonym: "1H-indole-5,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-5,6-quinone" EXACT [KEGG COMPOUND:]
synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C=c2cc[nH]c2=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24793
is_a: CHEBI:36141

[Term]
id: CHEBI:22489
name: aminoacylquinone
is_a: CHEBI:36141

[Term]
id: CHEBI:20489
name: 5'-(N6-L-lysine)-L-topaquinone
is_a: CHEBI:25095
is_a: CHEBI:22489

[Term]
id: CHEBI:21410
name: L-tryptophyl quinones
is_a: CHEBI:22489

[Term]
id: CHEBI:20252
name: 4'-(S-L-cysteinyl)-L-tryptophyl quinone
is_a: CHEBI:23509
is_a: CHEBI:21410

[Term]
id: CHEBI:20251
name: 4-(L-tryptophan-2-yl)-L-tryptophyl quinone group
synonym: "4'-(L-tryptophan)-L-tryptophyl quinone" RELATED [RESID:]
synonym: "4-(2'-tryptophyl)tryptophan-6,7-dione" RELATED [RESID:]
synonym: "alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-(2,4'-bi-1H-indole)-3,3'-dipropanoic acid" RELATED [RESID:]
synonym: "TTQ" RELATED [RESID:]
synonym: "tryptophan tryptophylquinone" RELATED [UniProt:]
synonym: "4'-tryptophan-tryptophylquinone" RELATED [RESID:]
synonym: "C22H16N4O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27164
is_a: CHEBI:21410

[Term]
id: CHEBI:21409
name: L-tryptophyl quinone
is_a: CHEBI:21410

[Term]
id: CHEBI:22729
name: benzoquinones
is_a: CHEBI:36141

[Term]
id: CHEBI:27651
name: 2,6-Dimethoxybenzoquinone
alt_id: CHEBI:19403
alt_id: CHEBI:954
is_a: CHEBI:22729

[Term]
id: CHEBI:18400
name: 2-hydroxy-1,4-benzoquinone
alt_id: CHEBI:19592
alt_id: CHEBI:14419
alt_id: CHEBI:1112
def: "A benzoquinone that has formula C6H4O3." []
synonym: "2-hydroxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:]
synonym: "2-Hydroxy-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "Hydroxybenzoquinone" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58474
is_a: CHEBI:22729

[Term]
id: CHEBI:35796
name: 2-prenyl-1,4-benzoquinone
alt_id: CHEBI:26252
alt_id: CHEBI:8398
def: "A benzoquinone that has formula C11H12O2." []
synonym: "2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "Prenylbenzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJERCKGJJBCWEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:39439
name: benzoquinone
synonym: "Benzochinon" RELATED [ChEBI:]
synonym: "cyclohexadienedione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:17253
name: 1,2-benzoquinone
alt_id: CHEBI:484
alt_id: CHEBI:11139
alt_id: CHEBI:18863
def: "A benzoquinone that has formula C6H4O2." []
synonym: "o-quinone" RELATED [ChemIDplus:]
synonym: "o-benzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "3,5-cyclohexadiene-1,2-dione" RELATED [NIST Chemistry WebBook:]
synonym: "2-benzoquinone" RELATED [ChemIDplus:]
synonym: "cyclohexa-3,5-diene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C=CC=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOAHJDHKFWSLKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39439

[Term]
id: CHEBI:55409
name: 6-iminocyclohexa-2,4-dienone
def: "The monoimine of 1,2-benzoquinone." []
synonym: "1,2-Benzoquinone monoimine" RELATED [KEGG COMPOUND:]
synonym: "6-iminocyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5NO" RELATED FORMULA [ChEBI:]
synonym: "N=C1C=CC=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEARLFKWERPXDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193

[Term]
id: CHEBI:16509
name: 1,4-benzoquinone
alt_id: CHEBI:49820
alt_id: CHEBI:15009
alt_id: CHEBI:12837
alt_id: CHEBI:18927
alt_id: CHEBI:8730
def: "Aromatic compound comprising benzene core carrying two ketone substituents para to each other." []
synonym: "benzo-1,4-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "p-Chinon" RELATED [NIST Chemistry WebBook:]
synonym: "benzoquinone" RELATED [ChemIDplus:]
synonym: "1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Benzochinon" RELATED [ChEBI:]
synonym: "cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Cyclohexadiene-1,4-dione" RELATED [KEGG COMPOUND:]
synonym: "Quinone" RELATED [KEGG COMPOUND:]
synonym: "p-Benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39439

[Term]
id: CHEBI:36703
name: tetrachloro-1,4-benzoquinone
def: "A member of the lcass of benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines." []
synonym: "2,3,5,6-tetrachloro-p-benzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "tetrachlorobenzoquinone" RELATED [ChemIDplus:]
synonym: "alpha-chloranil" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloroparabenzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "tetrachloro-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,3,5,6-Tetrachlor-1,4-benzochinon" RELATED [ChEBI:]
synonym: "2,3,5,6-tetrachlorobenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "chloranil" RELATED [ChemIDplus:]
synonym: "tetrachloro-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachloro-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGNWTBMOAKPKBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:22729

[Term]
id: CHEBI:42023
name: duroquinone
alt_id: CHEBI:42021
alt_id: CHEBI:36789
def: "A member of the class of benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups." []
synonym: "DUROQUINONE" EXACT [PDBeChem:]
synonym: "2,3,5,6-tetramethyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "tetramethyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,3,5,6-tetramethylbenzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetramethylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetramethyl-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "tetramethyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C)C(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAMKWBHYPYBEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:46691
name: 2,3-dihydroxy-5-methyl-1,4-benzoquinone
def: "A benzoquinone that has formula C7H6O4." []
synonym: "2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC(=O)C(O)=C(O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUPLFIFGNDSGBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:16389
name: ubiquinones
alt_id: CHEBI:27186
alt_id: CHEBI:15279
alt_id: CHEBI:9852
def: "Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants." []
synonym: "coenzymes Q" RELATED [ChEBI:]
synonym: "Koenzym Q" RELATED [ChEBI:]
synonym: "Coenzym Q" RELATED [ChEBI:]
synonym: "a ubiquinone" RELATED [UniProt:]
synonym: "Ubiquinones" EXACT [ChemIDplus:]
synonym: "Ubichinon" RELATED [ChEBI:]
synonym: "mitochondrial ubiquinones" RELATED [ChEBI:]
synonym: "coenzyme Q" RELATED [ChEBI:]
synonym: "mitochondrial ubiquinone" RELATED [ChEBI:]
synonym: "mitoquinones" RELATED [ChEBI:]
synonym: "Coenzyme Q" RELATED [KEGG COMPOUND:]
synonym: "Q" RELATED [KEGG COMPOUND:]
synonym: "Ubiquinone" RELATED [KEGG COMPOUND:]
synonym: "CoQ" RELATED [KEGG COMPOUND:]
synonym: "C14H18O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:46234
name: ubiquinone-1
alt_id: CHEBI:46231
alt_id: CHEBI:39438
def: "A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit." []
synonym: "UBIQUINONE-1" EXACT [PDBeChem:]
synonym: "ubiquinone Q1" RELATED [ChemIDplus:]
synonym: "CoQ1" RELATED [ChemIDplus:]
synonym: "coenzyme Q1" RELATED [ChemIDplus:]
synonym: "coenzyme Q5" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone" RELATED [PDBeChem:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "C14H18O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:46372
name: ubiquinone-2
def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of two isoprenoid units." []
synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "ubiquinone 10" RELATED [ChemIDplus:]
synonym: "(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "UBIQUINONE-2" EXACT [PDBeChem:]
synonym: "C19H26O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQQWBSBBCSFQGC-JLHYYAGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:27906
name: ubiquinone-0
alt_id: CHEBI:9853
alt_id: CHEBI:27184
def: "A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds." []
synonym: "2,3-dimethoxy-5-methyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "coenzyme Q0" RELATED [ChemIDplus:]
synonym: "2-methyl-5,6-dimethoxybenzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dimethoxy-5-methylbenzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "CoQ0" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "ubiquinone 0" RELATED [ChemIDplus:]
synonym: "Q0" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-4,5-dimethoxy-p-quinone" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:]
synonym: "Ubiquinone-0" EXACT [KEGG COMPOUND:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C)=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIXPTCZPFCVOQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:46331
name: ubiquinone-5
alt_id: CHEBI:27183
alt_id: CHEBI:46329
def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of five isoprenoid units." []
synonym: "2,3-dimethoxy-5-methyl-6-pentaprenyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "ubiquinone 25" RELATED [ChEBI:]
synonym: "CoQ5" RELATED [ChEBI:]
synonym: "coenzyme Q5" RELATED [ChEBI:]
synonym: "coenzyme q5" RELATED [ChEBI:]
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19-pentamethyl-2,6,10,14,18-eicosapentaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "ubiquinone 5" RELATED [ChemIDplus:]
synonym: "2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE" RELATED [PDBeChem:]
synonym: "C34H50O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYFAQDMDAFCWPU-UVCHAVPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:18238
name: 3-demethylubiquinone-9
alt_id: CHEBI:11784
alt_id: CHEBI:20002
alt_id: CHEBI:1491
def: "An ubiquinone that has formula C53H80O4." []
synonym: "2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Demethylubiquinone-9" EXACT [KEGG COMPOUND:]
synonym: "C53H80O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58417
is_a: CHEBI:16389

[Term]
id: CHEBI:52971
name: ubiquinone-6
def: "A ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2." []
synonym: "CoQ6" RELATED [ChemIDplus:]
synonym: "Coenzyme Qq6" RELATED [ChemIDplus:]
synonym: "Ubiquinone Q6" RELATED [KEGG COMPOUND:]
synonym: "2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "Ubiquinone 30" RELATED [ChemIDplus:]
synonym: "Coenzyme Q6" RELATED [KEGG COMPOUND:]
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-E)-2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "Ubiquinone 6" RELATED [ChemIDplus:]
synonym: "C39H58O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXNFPEOUKFOTKY-LPHQIWJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:46448
name: ubiquinone-7
def: "A compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units." []
synonym: "2,3-dimethoxy-5-methyl-6-heptaprenyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "ubiquinone 7" RELATED [ChemIDplus:]
synonym: "coenzyme Q7" RELATED [ChemIDplus:]
synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "ubiquinone 35" RELATED [ChemIDplus:]
synonym: "CoQ7" RELATED [ChemIDplus:]
synonym: "UBIQUINONE-7" EXACT [PDBeChem:]
synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ubiquinone Q7" RELATED [ChemIDplus:]
synonym: "C44H66O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBESHHFMIFSNRV-RJYQSXAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:18160
name: ubiquinone-9
alt_id: CHEBI:9855
alt_id: CHEBI:15280
alt_id: CHEBI:27185
def: "An ubiquinone that has formula C54H82O4." []
synonym: "CoQ9" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme Q9" RELATED [ChemIDplus:]
synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "Ubiquinone-45" RELATED [KEGG COMPOUND:]
synonym: "Ubiquinone-9" EXACT [KEGG COMPOUND:]
synonym: "C54H82O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:46245
name: coenzyme Q10
alt_id: CHEBI:9854
alt_id: CHEBI:46241
def: "A ubiquinone having a side chain of 10 isoprenoid units. In the naturally-occurring isomer, all isoprenyl double bonds are in the E- configuration." []
synonym: "CoQ" RELATED [ChEBI:]
synonym: "CoQ10" RELATED [ChEBI:]
synonym: "ubiquinone" RELATED [ChEBI:]
synonym: "Q" RELATED [ChEBI:]
synonym: "Q10" RELATED [ChEBI:]
synonym: "all-trans-ubiquinone" RELATED [ChEBI:]
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ubiquinone 50" RELATED [ChemIDplus:]
synonym: "coenzyme Q10" EXACT [ChemIDplus:]
synonym: "ubiquinone 10" RELATED [ChemIDplus:]
synonym: "Ubiquinone-10" RELATED [KEGG COMPOUND:]
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "Adelir" RELATED [KEGG DRUG:]
synonym: "2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "Q 199" RELATED [ChemIDplus:]
synonym: "Ubidecarenone" RELATED [KEGG COMPOUND:]
synonym: "UBIQUINONE-10" RELATED [PDBeChem:]
synonym: "C59H90O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:46240
name: (2Z,10Z,26Z)-ubiquinone
def: "A geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation." []
synonym: "2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:16389

[Term]
id: CHEBI:61683
name: ubiquinone-8
def: "A ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units." []
synonym: "Ubiquinone 8" RELATED [ChemIDplus:]
synonym: "ubiquinone-8" EXACT [UniProt:]
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "COQ8" RELATED [ChemIDplus:]
synonym: "Coenzyme-Q8" RELATED [SUBMITTER:]
synonym: "coenzyme-Q8" RELATED [ChEBI:]
synonym: "ubiquinone(8)" RELATED [ChEBI:]
synonym: "Coenzyme Q8" RELATED [ChemIDplus:]
synonym: "C49H74O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICFIZJQGJAJRSU-SGHXUWJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16389

[Term]
id: CHEBI:52020
name: 6-decylubiquinone
def: "A benzoquinone that has formula C19H30O4." []
synonym: "6-Decylubiquinone" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dmdb" RELATED [ChemIDplus:]
synonym: "Decyl-ubiquinone" RELATED [ChemIDplus:]
synonym: "Decylubiquinone" RELATED [KEGG COMPOUND:]
synonym: "C19H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMEGFMNVSYVVOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:2340
name: docebenone
def: "A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group." []
synonym: "docebenone" RELATED INN [ChEBI:]
synonym: "2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "AA861" RELATED [KEGG COMPOUND:]
synonym: "2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "AA-861" RELATED [ChEBI:]
synonym: "docebenonum" RELATED INN [ChEBI:]
synonym: "docebenona" RELATED INN [ChEBI:]
synonym: "2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone" RELATED [IUPAC:]
synonym: "6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "C21H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDEABJKSGGRCQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729
is_a: CHEBI:15734

[Term]
id: CHEBI:50192
name: 1,4-benzoquinone imine
def: "A quinone imine that has formula C6H5NO." []
synonym: "4-iminocyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Benzoquinone imine" RELATED [ChemIDplus:]
synonym: "p-benzoquinone monoimine" RELATED [IUPAC:]
synonym: "1,4-Benzoquinoneimine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C6H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WELKBINNNXKQQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193

[Term]
id: CHEBI:29132
name: N-acetyl-1,4-benzoquinone imine
def: "A ketoimine that has formula C8H7NO2." []
synonym: "Acetimidoquinone" RELATED [ChemIDplus:]
synonym: "N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-4-benzoquinoneimine" RELATED [ChemIDplus:]
synonym: "N-acetyl-p-benzoquinone imine" RELATED [ChemIDplus:]
synonym: "4-Acetylimino-2,5-cyclohexadien-1-one" RELATED [ChemIDplus:]
synonym: "C8H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=URNSECGXFRDEDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193
is_a: CHEBI:55378

[Term]
id: CHEBI:27451
name: N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine
alt_id: CHEBI:947
alt_id: CHEBI:19396
def: "1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom." []
synonym: "4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBWADIKARMIWNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:50193

[Term]
id: CHEBI:28423
name: 6-methoxy-2-octaprenyl-1,4-benzoquinone
alt_id: CHEBI:1234
alt_id: CHEBI:19730
def: "A derivative of 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones." []
synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C47H70O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFTBILPWMUSGIN-MYCGWMCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795
is_a: CHEBI:22729

[Term]
id: CHEBI:19363
name: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone
def: "A benzoquinone that has formula C10H10N2O2." []
synonym: "2,5-diaziridinyl-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-bisethyleneiminebenzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2,5-bis(aziridino)benzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-bis(aziridino)-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-bis-ethyleniminobenzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-bis(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus:]
synonym: "ethylenimine quinone" RELATED [ChemIDplus:]
synonym: "2,5-bis(1-aziridynyl)benzoquinone" RELATED [ChemIDplus:]
synonym: "TW 13" RELATED [ChemIDplus:]
synonym: "2,5-bis(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-di(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-Bisaethyleniminobenzochinon-1,4" RELATED [ChEBI:]
synonym: "2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=C(N2CC2)C(=O)C=C1N1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCWJMKCTHJPXJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729
is_a: CHEBI:36820

[Term]
id: CHEBI:19371
name: dibromothymoquinone
def: "A benzoquinone that has formula C10H10Br2O2." []
synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:]
synonym: "2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone" RELATED [IUPAC:]
synonym: "2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dibromo-3-isopropyl-6-methylbenzoquinone" RELATED [ChemIDplus:]
synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione" RELATED [IUPAC:]
synonym: "DBMIB" RELATED [ChEBI:]
synonym: "C10H10Br2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHHZELQYJPWSMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729

[Term]
id: CHEBI:61117
name: sorgoleone
def: "A member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group." []
synonym: "2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone" RELATED [ChEBI:]
synonym: "2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone" RELATED [ChEBI:]
synonym: "C22H30O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC(=O)C(O)=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGWRUVXUQWGLOX-AFJQJTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22729
relationship: is_conjugate_acid_of CHEBI:61098

[Term]
id: CHEBI:16852
name: L-dopaquinone
alt_id: CHEBI:23887
alt_id: CHEBI:4699
alt_id: CHEBI:14204
def: "A quinone that has formula C9H9NO4." []
synonym: "(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUBMB:]
synonym: "L-dopaquinone" EXACT [IUBMB:]
synonym: "3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DOPAquinone" RELATED [ChEBI:]
synonym: "Dopaquinone" RELATED [KEGG COMPOUND:]
synonym: "C9H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141

[Term]
id: CHEBI:25099
name: m-quinone
is_a: CHEBI:36141

[Term]
id: CHEBI:25481
name: naphthoquinone
is_a: CHEBI:36141

[Term]
id: CHEBI:28160
name: 2-chloro-1,4-naphthoquinone
alt_id: CHEBI:19498
alt_id: CHEBI:1038
def: "A naphthoquinone that has formula C10H5ClO2." []
synonym: "2-chloronaphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloronaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-1,4-naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "C10H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCTJHVLTAJTPBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:25481

[Term]
id: CHEBI:27418
name: 1,4-naphthoquinone
alt_id: CHEBI:542
alt_id: CHEBI:18938
def: "A naphthoquinone that has formula C10H6O2." []
synonym: "1,4-dihydro-1,4-diketonaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "naphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "p-naphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-naphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Naphthalenedione" RELATED [KEGG COMPOUND:]
synonym: "C10H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C=CC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRASJONUBLZVQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25481

[Term]
id: CHEBI:38592
name: acequinocyl
def: "An acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively." []
synonym: "acequinocyl" EXACT [ChemIDplus:]
synonym: "2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate" RELATED [ChemIDplus:]
synonym: "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRXWCAVUNHOGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481
is_a: CHEBI:47622

[Term]
id: CHEBI:8273
name: plumbagin
def: "A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively." []
synonym: "5-hydroxy-2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "plumbagine" RELATED [MetaCyc:]
synonym: "5-hydroxy-2-methyl-1,4-naphthoquinone" RELATED [ChEBI:]
synonym: "Plumbagin" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "2-methyl-5-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:]
synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCMMXZQDRFWYSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481
is_a: CHEBI:33853

[Term]
id: CHEBI:28849
name: Naphthazarin
alt_id: CHEBI:7474
alt_id: CHEBI:20521
is_a: CHEBI:25481

[Term]
id: CHEBI:15794
name: juglone
alt_id: CHEBI:12130
alt_id: CHEBI:2062
alt_id: CHEBI:20574
def: "A naphthoquinone that has formula C10H6O3." []
synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:]
synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Juglone" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)C=CC(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481

[Term]
id: CHEBI:26127
name: phytylnaphthoquinone
is_a: CHEBI:25481

[Term]
id: CHEBI:28371
name: vitamin K epoxide
alt_id: CHEBI:10010
alt_id: CHEBI:27302
def: "A phytylnaphthoquinone that has formula C31H46O3." []
synonym: "1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K1 2,3-epoxide" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K1, epoxide" RELATED [KEGG COMPOUND:]
synonym: "Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide" RELATED [KEGG COMPOUND:]
synonym: "2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:]
synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K epoxide" EXACT [KEGG COMPOUND:]
synonym: "Phylloquinone, epoxide" RELATED [KEGG COMPOUND:]
synonym: "Phylloquinone-2,3-epoxide" RELATED [KEGG COMPOUND:]
synonym: "(2,3-Epoxyphytyl)menaquinone" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K 2,3-epoxide" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K1 oxide" RELATED [KEGG COMPOUND:]
synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUTXFBIHPWIDJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:26127

[Term]
id: CHEBI:15759
name: 2,3-epoxyphylloquinone
alt_id: CHEBI:892
alt_id: CHEBI:19326
alt_id: CHEBI:11432
alt_id: CHEBI:11431
def: "A phytylnaphthoquinone that has formula C31H46O3." []
synonym: "7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Epoxyphylloquinone" EXACT [KEGG COMPOUND:]
synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUTXFBIHPWIDJQ-HBDFACPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26127

[Term]
id: CHEBI:28844
name: 2-Hydroxy-vitamin K
alt_id: CHEBI:1143
alt_id: CHEBI:20059
is_a: CHEBI:26127

[Term]
id: CHEBI:26106
name: phylloquinones
is_a: CHEBI:26127

[Term]
id: CHEBI:18298
name: 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
alt_id: CHEBI:1534
alt_id: CHEBI:20035
alt_id: CHEBI:11803
def: "A phylloquinone that has formula C31H48O3." []
synonym: "2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-vitamin K" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "C31H48O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1(O)C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOJSROHRRKVBFW-MNBFGQJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26106

[Term]
id: CHEBI:18067
name: phylloquinone
alt_id: CHEBI:14833
alt_id: CHEBI:11611
alt_id: CHEBI:45148
alt_id: CHEBI:26105
alt_id: CHEBI:8181
def: "A phytylnaphthoquinone that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." []
synonym: "3-Phytylmenadione" RELATED [ChemIDplus:]
synonym: "Phytonadionum" RELATED [ChemIDplus:]
synonym: "alpha-phylloquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "Phyllochinonum" RELATED [ChemIDplus:]
synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "phytomenadionum" RELATED INN [ChemIDplus:]
synonym: "trans-Phylloquinone" RELATED [NIST Chemistry WebBook:]
synonym: "Phyllochinon" RELATED [ChemIDplus:]
synonym: "Phytylmenadione" RELATED [ChemIDplus:]
synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "fitomenadiona" RELATED INN [ChemIDplus:]
synonym: "Phytomenadione" RELATED [ChemIDplus:]
synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [ChemIDplus:]
synonym: "PHYLLOQUINONE" EXACT [PDBeChem:]
synonym: "Phylloquinone" EXACT [KEGG COMPOUND:]
synonym: "Phytonadione" RELATED [KEGG COMPOUND:]
synonym: "Vitamin K1" RELATED [KEGG COMPOUND:]
synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "C31H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26106

[Term]
id: CHEBI:28384
name: vitamin K
alt_id: CHEBI:27307
alt_id: CHEBI:27301
alt_id: CHEBI:10009
def: "A fat-soluble vitamin required for the synthesis of prothrombin and certain other blood coagulation factors." []
synonym: "vitamine K" RELATED [ChEBI:]
synonym: "Vitamin K" EXACT [KEGG COMPOUND:]
synonym: "C11H7O2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25481

[Term]
id: CHEBI:31087
name: 2-phytyl-1,4-naphthoquinone
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDYIPZFWVJJQJF-KQPZCCJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26106

[Term]
id: CHEBI:27012
name: tocopherolquinone
is_a: CHEBI:26127

[Term]
id: CHEBI:27016
name: tocotrienolquinone
is_a: CHEBI:26127

[Term]
id: CHEBI:26254
name: prenylnaphthoquinone
is_a: CHEBI:25481

[Term]
id: CHEBI:25185
name: menaquinones
is_a: CHEBI:26254

[Term]
id: CHEBI:16374
name: menaquinone
alt_id: CHEBI:6749
alt_id: CHEBI:14582
alt_id: CHEBI:25184
is_a: CHEBI:25185

[Term]
id: CHEBI:44027
name: menaquinone 8
def: "A menaquinone whose side-chain contains 8 isoprene units in an all-trans-configutation." []
synonym: "vitamin K2(40)" RELATED [ChemIDplus:]
synonym: "MK 8" RELATED [ChemIDplus:]
synonym: "(all-E)-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "vitamin MK 8" RELATED [ChemIDplus:]
synonym: "2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "menaquinone-8" RELATED [UniProt:]
synonym: "menaquinone MK8" RELATED [ChemIDplus:]
synonym: "C51H72O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXKDFTDVRVLXFY-WQWYCSGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16374

[Term]
id: CHEBI:44245
name: menaquinone-7
synonym: "[H]C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAKQPZMEYJZGPI-LJWNYQGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16374

[Term]
id: CHEBI:44147
name: MENAQUINONE-9
is_a: CHEBI:16374

[Term]
id: CHEBI:28869
name: menadione
alt_id: CHEBI:27304
alt_id: CHEBI:46306
alt_id: CHEBI:6747
def: "A naphthoquinone having a methyl substituent at the 2-position." []
synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus:]
synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:]
synonym: "MENADIONE" EXACT [PDBeChem:]
synonym: "2-Methyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:]
synonym: "Menadione" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K3" RELATED [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481

[Term]
id: CHEBI:44401
name: lawsone
alt_id: CHEBI:44399
alt_id: CHEBI:6395
def: "1,4-Naphthoquinone carrying a hydroxy function at C-2.  It is obtained from the leaves of Lawsonia inermis." []
synonym: "Henna" RELATED [ChemIDplus:]
synonym: "2-HYDROXYNAPHTHOQUINONE" RELATED [PDBeChem:]
synonym: "2-hydroxy-1,4-naphthoquinone" RELATED [IUPAC:]
synonym: "2-hydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1,4-naphthalenedione" RELATED [NIST Chemistry WebBook:]
synonym: "Lawsone" EXACT [KEGG COMPOUND:]
synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSFWPUWCSPOLJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481

[Term]
id: CHEBI:42646
name: flaviolin
def: "A naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions." []
synonym: "2,5,7-trihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5,7-trihydroxynaphthalene-1,2-dione" RELATED [IUBMB:]
synonym: "FLAVIOLIN" EXACT [PDBeChem:]
synonym: "C10H6O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25481
relationship: is_conjugate_acid_of CHEBI:58696

[Term]
id: CHEBI:51836
name: 3,3'-biflaviolin
def: "A ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage." []
synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone" RELATED [IUBMB:]
synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone" RELATED [IUPAC:]
synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H10O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820
relationship: is_conjugate_acid_of CHEBI:58871

[Term]
id: CHEBI:51837
name: 3,8'-biflaviolin
def: "A ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage." []
synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthyl-1',4',5,8-tetrone" RELATED [IUPAC:]
synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetraone" RELATED [IUBMB:]
synonym: "C20H10O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820
relationship: is_conjugate_acid_of CHEBI:58872

[Term]
id: CHEBI:575568
name: atovaquone
alt_id: CHEBI:2912
def: "A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position." []
synonym: "2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:]
synonym: "atovaquone" RELATED INN [KEGG DRUG:]
synonym: "2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:25481

[Term]
id: CHEBI:15795
name: protoaphin aglucone
alt_id: CHEBI:8586
alt_id: CHEBI:26352
alt_id: CHEBI:14954
def: "The aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids." []
synonym: "protaphin aglycone" RELATED [ChEBI:]
synonym: "(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9,9',10-heptahydroxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-binaphtho[2,3-c]pyran-5',10'-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoaphin aglycone" RELATED [KEGG COMPOUND:]
synonym: "protaphin aglucone" RELATED [ChEBI:]
synonym: "Protoaphin aglucone" EXACT [KEGG COMPOUND:]
synonym: "C30H28O11" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(c(O)cc(O)c1-c1c3[C@H](O)[C@@H](C)O[C@H](C)c3c(O)c3c(O)cc(O)cc13)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLZOEWZFKUESNU-UYFDZFGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:25481
is_a: CHEBI:33853

[Term]
id: CHEBI:25622
name: o-quinone
is_a: CHEBI:36141

[Term]
id: CHEBI:25830
name: p-quinone
is_a: CHEBI:36141

[Term]
id: CHEBI:26255
name: polyprenylquinone
def: "A quinone compound having a polyprenyl substituent attached at an undefined position of the quinone ring." []
synonym: "polyprenylquinones" RELATED [ChEBI:]
is_a: CHEBI:36141

[Term]
id: CHEBI:35795
name: polyprenylbenzoquinone
is_a: CHEBI:26255

[Term]
id: CHEBI:28753
name: 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone
alt_id: CHEBI:1105
alt_id: CHEBI:19588
def: "A polyprenylbenzoquinone that has formula C38H56O4." []
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPBJTTYNKXYYKL-HGJBZHBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:28711
name: 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
alt_id: CHEBI:19589
alt_id: CHEBI:1106
def: "A polyprenylbenzoquinone that has formula C38H56O3." []
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C38H56O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLVSEUWSBSQQOE-NSUIJKAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:27752
name: 2-hexaprenyl-6-methoxy-1,4-benzoquinone
alt_id: CHEBI:19590
alt_id: CHEBI:1108
def: "A polyprenylbenzoquinone that has formula C37H54O3." []
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hexaprenyl-6-methoxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:27688
name: 5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone
alt_id: CHEBI:1231
alt_id: CHEBI:19728
def: "A polyprenylbenzoquinone that has formula C48H72O4." []
synonym: "2-hydroxy-6-methyl-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C48H72O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCTZZCUQMAEFJG-WDXILIIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:28636
name: 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone
alt_id: CHEBI:1232
alt_id: CHEBI:19729
def: "A polyprenylbenzoquinone that has formula C48H72O3." []
synonym: "2-methyl-5-methoxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:]
synonym: "C48H72O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLYBTLROCQBHMR-KFSSTAEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:28615
name: geranylbenzoquinone
alt_id: CHEBI:5333
alt_id: CHEBI:24225
is_a: CHEBI:35795

[Term]
id: CHEBI:17757
name: plastoquinone
alt_id: CHEBI:8262
alt_id: CHEBI:26163
alt_id: CHEBI:14845
def: "A polyprenylbenzoquinone that is 2,3-dimethylbenzoquinone with a polyprenyl side chain at position 5. There are several naturally-occurring plastoquinones with side chains of different length (containing between 6 and 9 isoprene units)." []
synonym: "Plastoquinone" EXACT [KEGG COMPOUND:]
synonym: "2,3-dimethylpolyprenylbenzoquinones" RELATED [ChEBI:]
synonym: "C8H8O2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBFJJMPOYIKNHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:28377
name: plastoquinone-9
alt_id: CHEBI:8263
alt_id: CHEBI:26162
def: "A plastoquinone in which the number of isoprene units in the side chain is 9." []
synonym: "Kofler's quinone" RELATED [ChEBI:]
synonym: "2,3-dimethyl-5-(solanesyl)-1,4-benzoquinone" RELATED [ChEBI:]
synonym: "plastoquinone 45" RELATED [ChEBI:]
synonym: "plastoquinone-9" EXACT [UniProt:]
synonym: "PQ-9" RELATED [ChEBI:]
synonym: "plastoquinone A" RELATED [KEGG COMPOUND:]
synonym: "2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-2,5-cyclohexadiene-1-4-dione" RELATED [ChEBI:]
synonym: "Plastoquinone-9" EXACT [KEGG COMPOUND:]
synonym: "C53H80O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKUYMLZIRPABFK-IQSNHBBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17757

[Term]
id: CHEBI:27015
name: tocoquinone
is_a: CHEBI:35795

[Term]
id: CHEBI:27014
name: tocoquinone-10
is_a: CHEBI:27015

[Term]
id: CHEBI:50771
name: 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone
def: "A polyprenylbenzoquinone that has formula C58H88O4." []
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H88O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONGWDJKIJUAIOD-AVRCVIBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:50772
name: 2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
def: "A polyprenylbenzoquinone that has formula C58H88O3." []
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H88O3" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLBRMPAESNEOJM-RGIWONJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:50773
name: 2-decaprenyl-6-methoxy-1,4-benzoquinone
def: "A polyprenylbenzoquinone that has formula C57H86O3." []
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:]
synonym: "C57H86O3" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:]
synonym: "InChIKey=POYJNCVGTDCCPK-RDSVHMIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35795

[Term]
id: CHEBI:32212
name: tetrangulol
def: "A tetraphene that has formula C19H12O4." []
synonym: "1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:]
synonym: "1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrangulol" EXACT [KEGG COMPOUND:]
synonym: "C19H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFUYRESOTVGLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36141
is_a: CHEBI:51067

[Term]
id: CHEBI:31063
name: 19-hydroxytetrangulol
def: "A tetraphene that has formula C19H12O5." []
synonym: "1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione" RELATED [IUPAC:]
synonym: "19-Hydroxytetrangulol" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-(hydroxymethyl)tetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPPVCGOBYRQSAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51067

[Term]
id: CHEBI:31145
name: 8-O-methyltetrangulol
def: "A tetraphene that has formula C20H14O4." []
synonym: "1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-O-Methyltetrangulol" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:]
synonym: "C20H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCYXQISGHUDFRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51067

[Term]
id: CHEBI:31062
name: 19-hydroxy-8-O-methyltetrangulol
def: "A tetraphene that has formula C20H14O5." []
synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione" RELATED [IUPAC:]
synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "19-Hydroxy-8-O-methyltetrangulol" EXACT [KEGG COMPOUND:]
synonym: "C20H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWDFTRSGZDSLDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51067

[Term]
id: CHEBI:37963
name: pyranone
def: "Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and a ketone functional group." []
synonym: "oxopyrans" RELATED [ChEBI:]
synonym: "pyranone" EXACT [ChEBI:]
synonym: "pyranones" RELATED [ChEBI:]
synonym: "pyrones" RELATED [ChEBI:]
synonym: "pyrone" RELATED [ChEBI:]
is_a: CHEBI:3992
is_a: CHEBI:26407

[Term]
id: CHEBI:37965
name: 2H-pyran-2-one
alt_id: CHEBI:37964
alt_id: CHEBI:26450
def: "A delta-lactone that has formula C5H4O2." []
synonym: "pyran-2-one" RELATED [ChEBI:]
synonym: "2-pyranone" RELATED [ChemIDplus:]
synonym: "2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "coumalin" RELATED [NIST Chemistry WebBook:]
synonym: "5-hydroxy-2,4-pentadienoic acid delta-lactone" RELATED [ChemIDplus:]
synonym: "alpha-pyrone" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxo-2H-pyran" RELATED [NIST Chemistry WebBook:]
synonym: "2-pyrone" RELATED [NIST Chemistry WebBook:]
synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1cccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPSJGADGUYYRKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963
is_a: CHEBI:18946

[Term]
id: CHEBI:38237
name: prosolanapyrone
def: "A pyranone that is 2H-pyran-2-one substituted at position 2 by a methyl, hydroxymethyl, or carbaldehyde group, at position 4 by a methoxy group, and at position 6 by a (1E,7E,9E)-undeca-1,7,9-trien-1-yl group. Prosolanapyrones are biosynthetic precursors for solanapyrones." []
synonym: "prosolanapyrones" RELATED [ChEBI:]
is_a: CHEBI:37963
is_a: CHEBI:18946

[Term]
id: CHEBI:38236
name: prosolanapyrone I
def: "A prosolanapyrone bearing a methyl substituent at position 3 of the pyrone ring." []
synonym: "4-methoxy-3-methyl-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H24O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HABKBTVBKICYGZ-YAPKZDNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38237

[Term]
id: CHEBI:38238
name: prosolanapyrone II
def: "A prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group." []
synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H24O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAKIZFXTXMMNRM-JHHIBIJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38237
is_a: CHEBI:15734

[Term]
id: CHEBI:37966
name: 4H-pyran-4-one
def: "A pyranone that has formula C5H4O2." []
synonym: "4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyran-4-one" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-pyrone" RELATED [NIST Chemistry WebBook:]
synonym: "4-oxo-4H-pyran" RELATED [NIST Chemistry WebBook:]
synonym: "4-Pyrone" RELATED [NIST Chemistry WebBook:]
synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1ccocc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVQUWLDCFXOXEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:43572
name: kojic acid
alt_id: CHEBI:43568
alt_id: CHEBI:34805
def: "A pyranone that has formula C6H6O4." []
synonym: "acido kojico" RELATED [ChEBI:]
synonym: "Kojisaeure" RELATED [ChEBI:]
synonym: "5-Hydroxy-2-(hydroxymethyl)-4-pyrone" RELATED [KEGG COMPOUND:]
synonym: "5-hydroxy-2-hydroxymethyl-4-pyrone" RELATED [ChemIDplus:]
synonym: "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kojic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cc(=O)c(O)co1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:16458
name: triacetate lactone
alt_id: CHEBI:15254
alt_id: CHEBI:9660
alt_id: CHEBI:27087
def: "A delta-lactone that has formula C6H6O3." []
synonym: "4-hydroxy-6-methyl-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triacetate lactone" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-6-methyl-2-pyrone" RELATED [KEGG COMPOUND:]
synonym: "4-hydroxy-6-methyl-2-pyrone" RELATED [ChEBI:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963
is_a: CHEBI:18946
relationship: is_conjugate_acid_of CHEBI:57778

[Term]
id: CHEBI:38230
name: solanapyrone
def: "Mycotoxins produced by causal fungi of potato early blight Alternaria solani and chick pea blight Ascochyta rabiei." []
synonym: "solanapyrones" RELATED [ChEBI:]
synonym: "solanapyrone" EXACT [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:38229
name: solanapyrone A
def: "A pyrancarbaldehyde that has formula C18H22O4." []
synonym: "4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-solanapyrone A" RELATED [ChemIDplus:]
synonym: "C18H22O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWQLNKJBXASXDU-SFDCBXKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38230
is_a: CHEBI:38332

[Term]
id: CHEBI:38235
name: solanapyrone B
def: "A solanapyrone that has formula C18H24O4." []
synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Solanapyrone E" RELATED [ChemIDplus:]
synonym: "C18H24O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJHFAFJKTXEFDR-SFDCBXKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38230

[Term]
id: CHEBI:38239
name: solanapyrone C
def: "A pyrancarbaldehyde that has formula C19H25NO4." []
synonym: "4-[(2-hydroxyethyl)amino]-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDLXGUBSZCJEGE-HNSFDTNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38230
is_a: CHEBI:38332

[Term]
id: CHEBI:38240
name: solanapyrone D
def: "A pyrancarbaldehyde that has formula C18H22O4." []
synonym: "4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWQLNKJBXASXDU-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38230
is_a: CHEBI:38332

[Term]
id: CHEBI:38241
name: solanapyrone E
def: "A solanapyrone that has formula C18H24O4." []
synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H24O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJHFAFJKTXEFDR-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38230

[Term]
id: CHEBI:50130
name: monacolin L
def: "A pyranone that has formula C19H28O3." []
synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "C19H28O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKZPCUPKVCPRQW-MHMDBQTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:14158
name: dihydromonacolin L
def: "A pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L." []
synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGNDLYBQPUJADV-VCWNUMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:36332
name: hispidin
def: "Fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus)." []
synonym: "6-(3,4-dihydroxystyryl)-4-hydroxy-2-pyrone" RELATED [ChemIDplus:]
synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "hispidin" EXACT [ChemIDplus:]
synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "C13H10O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(\\C=C\\c2ccc(O)c(O)c2)oc(=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGJNQVTUYXCBKH-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:37963

[Term]
id: CHEBI:51033
name: myxopyronin A
def: "An organooxygen heterocyclic antibiotic that has formula C23H31NO6." []
synonym: "methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H31NO6" RELATED FORMULA [ChemIDplus:]
synonym: "CCC\\C(C)=C\\C=C(/C)C(=O)c1c(O)cc(oc1=O)C(C)CC\\C=C\\NC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQFNCSLGZUJVQP-IDWZVPEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963
is_a: CHEBI:23003
is_a: CHEBI:25807

[Term]
id: CHEBI:51835
name: microthecin
def: "A metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis)." []
synonym: "2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)OCC=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUJVJJBVXLPRQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:52502
name: halopyranone
def: "A pyranone substituted with one or more halogen atoms." []
synonym: "halopyranones" RELATED [ChEBI:]
synonym: "halopyrones" RELATED [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:52503
name: bromopyranone
def: "A pyranone substituted with one or more bromine atoms." []
synonym: "bromopyrones" RELATED [ChEBI:]
synonym: "bromopyranones" RELATED [ChEBI:]
is_a: CHEBI:52502

[Term]
id: CHEBI:52506
name: 3-bromopyran-4-one
def: "A bromopyranone that has formula C5H3BrO2." []
synonym: "3-bromo-4-pyrone" RELATED [ChEBI:]
synonym: "3-bromo-4-pyranone" RELATED [ChEBI:]
synonym: "3-bromo-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3BrO2" RELATED FORMULA [ChEBI:]
synonym: "Brc1coccc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H3BrO2/c6-4-3-8-2-1-5(4)7/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSGMJJHNISTZLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52503

[Term]
id: CHEBI:50070
name: ascopyrone M
def: "A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6." []
synonym: "APM" RELATED [ChEBI:]
synonym: "(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one" RELATED [IUPAC:]
synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OCC(=O)C(O)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24965
is_a: CHEBI:22557
relationship: is_conjugate_acid_of CHEBI:58806
is_a: CHEBI:37963

[Term]
id: CHEBI:4775
name: ellagic acid
def: "A cyclic ketone that has formula C14H6O8." []
synonym: "Ellagic acid" EXACT [KEGG COMPOUND:]
synonym: "Ellagsaeure" RELATED [ChEBI:]
synonym: "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone" RELATED [ChEBI:]
synonym: "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lagistase" RELATED [ChemIDplus:]
synonym: "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione" RELATED [ChEBI:]
synonym: "benzoaric acid" RELATED [ChemIDplus:]
synonym: "C14H6O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:3992

[Term]
id: CHEBI:48304
name: 1,3-diphenylcyclopenta[l]phenanthren-2-one
def: "A cyclic ketone that has formula C29H18O." []
synonym: "1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H18O" RELATED FORMULA [ChEBI:]
synonym: "O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNSDGJFEKUKHGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:48388
is_a: CHEBI:3992

[Term]
id: CHEBI:48288
name: 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one
def: "A cyclic ketone that has formula C27H14Br2O." []
synonym: "7,9-Bis-(4-bromo-phenyl)-cyclopenta[a]acenaphthylen-8-on" RELATED [Patent:]
synonym: "C27H14Br2O" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEYNACNUOSVFJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992

[Term]
id: CHEBI:22235
name: adamantanones
relationship: has_parent_hydride CHEBI:40519
is_a: CHEBI:3992
is_a: CHEBI:51339

[Term]
id: CHEBI:48581
name: idramantone
alt_id: CHEBI:48580
alt_id: CHEBI:20579
def: "An adamantanone that has formula C10H14O2." []
synonym: "5-hydroxytricyclo[3.3.1.1(3,7)]decanone" RELATED [ChemIDplus:]
synonym: "5-Hydroxy-2-adamantanone" RELATED [ChemIDplus:]
synonym: "Kemantane" RELATED [ChemIDplus:]
synonym: "5-hydroxyadamantan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "idramantone" RELATED INN [ChemIDplus:]
synonym: "C10H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZBDEVBNMSLVKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22235

[Term]
id: CHEBI:40611
name: adamantanone
alt_id: CHEBI:40604
alt_id: CHEBI:22234
def: "A member of the adamantanones that has formula C10H14O." []
synonym: "ADAMANTANONE" EXACT [PDBeChem:]
synonym: "adamantan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-adamantanone" RELATED [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-2-one" RELATED [ChemIDplus:]
synonym: "2-oxoadamantane" RELATED [NIST Chemistry WebBook:]
synonym: "2-adamantone" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "O=C1C2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYKFYARMMIESOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22235

[Term]
id: CHEBI:49081
name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid
def: "A cyclic ketone that has formula C14H14N2O8." []
synonym: "6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14N2O8" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMYDVEVERVKIFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
is_a: CHEBI:26513
is_a: CHEBI:3992
relationship: is_conjugate_acid_of CHEBI:58778

[Term]
id: CHEBI:49098
name: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one
def: "A cyclic ketone that has formula C18H18O7." []
synonym: "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one" RELATED [KEGG COMPOUND:]
synonym: "(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992
relationship: has_parent_hydride CHEBI:37610
relationship: is_conjugate_acid_of CHEBI:58781

[Term]
id: CHEBI:50361
name: ketolactone
synonym: "ketolactone" EXACT [ChEBI:]
synonym: "ketolactones" RELATED [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:3992

[Term]
id: CHEBI:18130
name: (-)-5-oxo-1,2-campholide
alt_id: CHEBI:2111
alt_id: CHEBI:20617
alt_id: CHEBI:12149
def: "A ketolactone that has formula C10H14O3." []
synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Oxo-1,2-campholide" RELATED [KEGG COMPOUND:]
synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDJVKSCOEHSXBZ-QUBYGPBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50361

[Term]
id: CHEBI:50756
name: acridone
def: "An acridine that has formula C13H9NO." []
synonym: "Acridanone" RELATED [ChEBI:]
synonym: "9,10-Dihydro-9-oxoacridine" RELATED [NIST Chemistry WebBook:]
synonym: "acridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Acridone" RELATED [ChemIDplus:]
synonym: "C13H9NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1c2ccccc2[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZEYVTFCMJSGMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213
is_a: CHEBI:3992

[Term]
id: CHEBI:61878
name: acridone derivatives
def: "Any cyclic ketone that is derived from acridone." []
synonym: "9-acridone derivatives" RELATED [ChEBI:]
synonym: "acridanone derivatives" RELATED [ChEBI:]
synonym: "9,10-dihydro-9-oxoacridine derivatives" RELATED [ChEBI:]
synonym: "acridin-9(10H)-one derivatives" RELATED [ChEBI:]
synonym: "acridone derivative" RELATED [ChEBI:]
is_a: CHEBI:3992

[Term]
id: CHEBI:2437
name: acronycine
def: "An alkaloid antineoplastic agent isolated from Acronychia baueri." []
synonym: "Acronycine" EXACT [KEGG COMPOUND:]
synonym: "6-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acronine" RELATED [KEGG COMPOUND:]
synonym: "3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "C20H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMPZPKRDRQOOHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61878
is_a: CHEBI:22315

[Term]
id: CHEBI:51149
name: xanthones
def: "Molecular entities that contain a xanthone skeleton." []
is_a: CHEBI:38835
is_a: CHEBI:3992

[Term]
id: CHEBI:6682
name: mangiferin
synonym: "(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol" RELATED [ChEBI:]
synonym: "Mangiferin" EXACT [KEGG COMPOUND:]
synonym: "2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEDDIBAIWPIIBD-ZJKJAXBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:51149

[Term]
id: CHEBI:37647
name: xanthone
def: "The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9." []
synonym: "9-oxoxanthene" RELATED [ChemIDplus:]
synonym: "9-xanthone" RELATED [NIST Chemistry WebBook:]
synonym: "benzophenone oxide" RELATED [ChemIDplus:]
synonym: "Genicide" RELATED BRAND_NAME [NIST Chemistry WebBook:]
synonym: "xanthenone" RELATED [ChemIDplus:]
synonym: "dibenzo-gamma-pyrone" RELATED [NIST Chemistry WebBook:]
synonym: "9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-xanthenone" RELATED [ChemIDplus:]
synonym: "diphenylene ketone oxide" RELATED [ChemIDplus:]
synonym: "C13H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1c2ccccc2oc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNELGWHKGNBSMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51149

[Term]
id: CHEBI:7494
name: nefazodone
def: "A triazole that has formula C25H32ClN5O2." []
synonym: "nefazodone" RELATED INN [WHO MedNet:]
synonym: "nefazodonum" RELATED INN [WHO MedNet:]
synonym: "nefazodona" RELATED INN [WHO MedNet:]
synonym: "nefazodone" EXACT [ChEBI:]
synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one" RELATED [ChemIDplus:]
synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nefazodone" EXACT [KEGG COMPOUND:]
synonym: "C25H32ClN5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46848
is_a: CHEBI:46845
is_a: CHEBI:35727
is_a: CHEBI:3992

[Term]
id: CHEBI:52012
name: 1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one
def: "An acridine that has formula C15H11Cl2NO2." []
synonym: "DDAO dye" RELATED [ChEBI:]
synonym: "1,3-dichloro-7-hydroxy-9,9-dimethylacridin-2(9H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11Cl2NO2/c1-15(2)8-5-7(19)3-4-10(8)18-11-6-9(16)14(20)13(17)12(11)15/h3-6,19H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIBCJNSFAIYYJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992
is_a: CHEBI:22213

[Term]
id: CHEBI:53289
name: donepezil
def: "Donepezil is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." []
synonym: "2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Donepezil" RELATED INN [ChemIDplus:]
synonym: "C24H29NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:3992
relationship: has_parent_hydride CHEBI:37910

[Term]
id: CHEBI:53290
name: (S)-donepezil
def: "The (S)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." []
synonym: "(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Donepezil" RELATED INN [ChemIDplus:]
synonym: "C24H29NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2C[C@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53289

[Term]
id: CHEBI:53292
name: (R)-donepezil
def: "The (R)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." []
synonym: "(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Donepezil" RELATED INN [ChemIDplus:]
synonym: "C24H29NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2C[C@@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53289

[Term]
id: CHEBI:499361
name: aprepitant
def: "A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors." []
synonym: "aprepitant" RELATED INN [KEGG DRUG:]
synonym: "3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one" RELATED [ChemIDplus:]
synonym: "5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H21F7N4O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:3992
is_a: CHEBI:38785

[Term]
id: CHEBI:55496
name: coerulignone
def: "A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol." []
synonym: "Cerulignone" RELATED [ChEBI:]
synonym: "3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16O6" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WASNBVDBYSQBPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3992

[Term]
id: CHEBI:28722
name: 3'-dehydro-AMP
alt_id: CHEBI:1349
alt_id: CHEBI:19852
is_a: CHEBI:3992

[Term]
id: CHEBI:60854
name: 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group." []
synonym: "6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC1C(C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
is_a: CHEBI:3992

[Term]
id: CHEBI:60855
name: (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration." []
synonym: "(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-INEUFUBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60854

[Term]
id: CHEBI:60865
name: cis-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A racemate comprising (1R,6R)- and (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "rac-(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60856
name: (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration." []
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60854

[Term]
id: CHEBI:60858
name: (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration." []
synonym: "(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60854

[Term]
id: CHEBI:60866
name: trans-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A racemate comprising (1R,6S)- and (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "rac-(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60857
name: (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
def: "A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration." []
synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@@H](C=CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60854

[Term]
id: CHEBI:9192
name: solavetivone
def: "A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer)." []
synonym: "(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one" RELATED [ChEBI:]
synonym: "solavetivone" EXACT [UniProt:]
synonym: "Solavetivone" EXACT [KEGG COMPOUND:]
synonym: "(-)-solavetivone" RELATED [ChemIDplus:]
synonym: "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "katahdinone" RELATED [ChemIDplus:]
synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGCUSSRGQNHZRW-UMVBOHGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33599
is_a: CHEBI:26658
is_a: CHEBI:3992

[Term]
id: CHEBI:28045
name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
alt_id: CHEBI:37436
alt_id: CHEBI:1244
def: "A 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group." []
synonym: "Otmcpa" RELATED [ChemIDplus:]
synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid" RELATED [ChemIDplus:]
synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)C(CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJJNLVMCZZZXFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19733
is_a: CHEBI:35950
is_a: CHEBI:3992

[Term]
id: CHEBI:27866
name: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
alt_id: CHEBI:1245
alt_id: CHEBI:19734
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid." []
synonym: "(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRPFCCJPSQOMPY-YBHYYHSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:62444
name: soyasapogenol E
def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22." []
synonym: "(3beta)-3,24-dihydroxyolean-12-en-22-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "soyasapogenol E" EXACT [UniProt:]
synonym: "soyasapogenol-E" RELATED [ChEBI:]
synonym: "C30H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNRBOAGVUNHDIL-LMZUXBMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:3992

[Term]
id: CHEBI:62445
name: soyasapogenol E 3-O-beta-glucuronide
def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol E." []
synonym: "soyasapogenol E-3-O-glucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol E-3-O-beta-glucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol E monoglucuronide" RELATED [ChEBI:]
synonym: "(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl gluco-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H56O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBJRVPYJFXDQDY-YHYIZMBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60583
is_a: CHEBI:15341
relationship: is_conjugate_acid_of CHEBI:62446

[Term]
id: CHEBI:8647
name: purpurogallin
def: "A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6." []
synonym: "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purpurogallin" EXACT [KEGG COMPOUND:]
synonym: "purpurogalline" RELATED [ChemIDplus:]
synonym: "2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one" RELATED [ChemIDplus:]
synonym: "2,3,4,6-tetrahydroxybenzocyclohepten-5-one" RELATED [ChemIDplus:]
synonym: "Oc1cc2cccc(O)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDGFFVCWBZVLCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37513
is_a: CHEBI:33573
is_a: CHEBI:3992
is_a: CHEBI:33853

[Term]
id: CHEBI:5769
name: humulone
def: "An optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position." []
synonym: "(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone" RELATED [ChemIDplus:]
synonym: "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-humulon" RELATED [ChemIDplus:]
synonym: "Humulone" EXACT [KEGG COMPOUND:]
synonym: "humulon" RELATED [ChemIDplus:]
synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMSLCPKYRPDHLN-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46640
is_a: CHEBI:27136
is_a: CHEBI:3992

[Term]
id: CHEBI:62734
name: 2,7-dihydroxy-4'-methoxyisoflavanone
def: "A member of the class of isoflavanones that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position." []
synonym: "2,7-dihydroxy-4'-methoxyisoflavanone" EXACT [UniProt:]
synonym: "2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKQQPELXMZRYJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741
is_a: CHEBI:5653
is_a: CHEBI:3992
is_a: CHEBI:33853

[Term]
id: CHEBI:63245
name: 3-hydroxy-9,10-secoandrost-1,3,5(10)-triene-9,17-dione
def: "A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3." []
synonym: "secophenol" RELATED [ChemIDplus:]
synonym: "(8xi)-3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione" RELATED [ChEBI:]
synonym: "9,10-secoandrosta-1,3,5(10)-triene-9,17-dione, 3-hydroxy-" RELATED [ChemIDplus:]
synonym: "C19H24O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWXONJFCJAGEBA-RRSHCKCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26616
is_a: CHEBI:33853
is_a: CHEBI:3992

[Term]
id: CHEBI:36812
name: valerophenone
def: "A ketone that has formula C11H14O." []
synonym: "1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phenyl-1-pentanone" RELATED [ChemIDplus:]
synonym: "valerophenone" EXACT [ChemIDplus:]
synonym: "butyl phenyl ketone" RELATED [NIST Chemistry WebBook:]
synonym: "pentanophenone" RELATED [NIST Chemistry WebBook:]
synonym: "C11H14O" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKGLSKVNOSHTAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:36814
name: 5-methoxyvalerophenone
def: "A ketone that has formula C12H16O2." []
synonym: "5-methoxy-1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O2" RELATED FORMULA [ChEBI:]
synonym: "COCCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMRYZTZQKPZDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:36815
name: 5-methoxyvalerophenone O-(2-aminoethyl)oxime
is_a: CHEBI:36816

[Term]
id: CHEBI:36813
name: clovoxamine
def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C14H21ClN2O2." []
synonym: "clovoxaminum" RELATED [ChemIDplus:]
synonym: "(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime" RELATED [ChemIDplus:]
synonym: "Clovoxamin" RELATED [ChEBI:]
synonym: "clovoxamine" EXACT [ChemIDplus:]
synonym: "4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:]
synonym: "p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:]
synonym: "C14H21ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "COCCCC\\C(c1ccc(Cl)cc1)=N/OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPVSQRPGBUFKM-SAPNQHFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36815

[Term]
id: CHEBI:5138
name: fluvoxamine
def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C15H21F3N2O2." []
synonym: "Fluvoxamine" EXACT [KEGG COMPOUND:]
synonym: "fluvoxamine" RELATED INN [ChemIDplus:]
synonym: "fluvoxamine" RELATED INN [WHO MedNet:]
synonym: "fluvoxaminum" RELATED INN [WHO MedNet:]
synonym: "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluvoxamina" RELATED INN [WHO MedNet:]
synonym: "C15H21F3N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCCCC\\C(c1ccc(cc1)C(F)(F)F)=N/OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36815

[Term]
id: CHEBI:36817
name: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime
synonym: "COCCCC\\C(c1ccc(I)cc1)=N/OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIGISFVXORKSSX-SAPNQHFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36815

[Term]
id: CHEBI:38980
name: 4-benzoylpyrazole
def: "A benzoylpyrazole that has formula C10H8N2O." []
synonym: "phenyl(1H-pyrazol-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl pyrazol-4-yl ketone" RELATED [ChEBI:]
synonym: "C10H8N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(c1ccccc1)c1cn[nH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPRXQXFTKCBAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38318
is_a: CHEBI:17087

[Term]
id: CHEBI:45116
name: Ro 320-1195
alt_id: CHEBI:38979
alt_id: CHEBI:45111
def: "An organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively." []
synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ro-320-1195" RELATED [ChEBI:]
synonym: "[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE" RELATED [PDBeChem:]
synonym: "C19H18FN3O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJDQETGUEUJVTB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38318
is_a: CHEBI:37143
is_a: CHEBI:50994
is_a: CHEBI:26284

[Term]
id: CHEBI:39086
name: linkable Ro 320-1195 analogue
def: "A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group." []
synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "linkable Ro-320-1195 analogue" RELATED [ChEBI:]
synonym: "C19H19FN4O3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWTHDTIMGKIRDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38318
is_a: CHEBI:37143
is_a: CHEBI:50994

[Term]
id: CHEBI:75
name: (-)-anaferine
def: "A piperidine alkaloid that has formula C13H24N2O." []
synonym: "(-)-Anaferine" EXACT [KEGG COMPOUND:]
synonym: "1,3-di-(2R)-piperidin-2-ylacetone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFMCQBGTUJUOAB-VXGBXAGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:17087

[Term]
id: CHEBI:46640
name: diketone
def: "A compound that contains two ketone functionalities." []
synonym: "diketones" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:17087

[Term]
id: CHEBI:14750
name: acetylacetone
def: "A diketone that has formula C5H8O2." []
synonym: "acetylacetone" EXACT [IUPAC:]
synonym: "2,4-dioxopentane" RELATED [ChemIDplus:]
synonym: "Hacac" RELATED [IUPAC:]
synonym: "pentan-2,4-dione" RELATED [NIST Chemistry WebBook:]
synonym: "acetyl 2-propanone" RELATED [ChemIDplus:]
synonym: "ACAC" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-CO-CH2-CO-CH3" RELATED [IUPAC:]
synonym: "pentane-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetoacetone" RELATED [ChemIDplus:]
synonym: "2,4-pentanedione" RELATED [ChemIDplus:]
synonym: "2,4-pentadione" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46640
relationship: is_conjugate_acid_of CHEBI:30395

[Term]
id: CHEBI:30395
name: acetylacetonate
def: "A diketone that has formula C5H7O2." []
synonym: "acetylacetonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acac" RELATED [IUPAC:]
synonym: "2,4-pentanedione, ion(1-)" RELATED [ChemIDplus:]
synonym: "2,4-dioxopentan-3-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyl acetonate" RELATED [ChemIDplus:]
synonym: "C5H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C-](C(C)=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUJRVFIICFDLGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46640
relationship: is_conjugate_base_of CHEBI:14750

[Term]
id: CHEBI:8066
name: phenindione
def: "A diketone that has formula C15H10O2." []
synonym: "phenindionum" RELATED INN [ChemIDplus:]
synonym: "PID" RELATED [ChemIDplus:]
synonym: "fenindiona" RELATED INN [ChemIDplus:]
synonym: "2-Phenyl-1,3-indandione" RELATED [KEGG COMPOUND:]
synonym: "Phenindione" EXACT [KEGG COMPOUND:]
synonym: "phenindione" RELATED INN [ChEBI:]
synonym: "2-phenyl-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenindione" RELATED INN [ChemIDplus:]
synonym: "2-phenyl-1,3(2H)-Indenedione" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenyl-1,3-diketohydrindene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(C(=O)c2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37911
is_a: CHEBI:46640
relationship: has_parent_hydride CHEBI:422620

[Term]
id: CHEBI:51869
name: alpha-diketone
def: "A diketone that has its two ketone functionalities on adjacent atoms." []
synonym: "alpha-diketones" RELATED [ChEBI:]
is_a: CHEBI:46640

[Term]
id: CHEBI:16583
name: butane-2,3-dione
alt_id: CHEBI:14134
alt_id: CHEBI:4479
def: "An alpha-diketone that has formula C4H6O2." []
synonym: "2,3-Dioxobutane" RELATED [ChemIDplus:]
synonym: "butane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Diketobutane" RELATED [ChemIDplus:]
synonym: "2,3-Butadione" RELATED [ChemIDplus:]
synonym: "Dimethyl glyoxal" RELATED [ChemIDplus:]
synonym: "2,3-butandione" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-Butanedione" RELATED [KEGG COMPOUND:]
synonym: "Diacetyl" RELATED [KEGG COMPOUND:]
synonym: "Biacetyl" RELATED [KEGG COMPOUND:]
synonym: "Dimethylglyoxal" RELATED [KEGG COMPOUND:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51869

[Term]
id: CHEBI:15622
name: 2,3-diketogulonic acid
alt_id: CHEBI:10900
alt_id: CHEBI:18578
alt_id: CHEBI:60793
alt_id: CHEBI:226
def: "A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups." []
synonym: "L-threo-hexo-2,3-diulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diketo-L-gulonic acid" RELATED [UniProt:]
synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" RELATED [ChEBI:]
synonym: "L-threo-2,3-hexodiurosonic acid" RELATED [ChEBI:]
synonym: "diketo-L-gulonic acid" RELATED [ChEBI:]
synonym: "2,3-dioxo-2,3-dideoxy-L-gulonic acid" RELATED [ChEBI:]
synonym: "2,3-L-diketogulonic acid" RELATED [ChEBI:]
synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" RELATED [ChEBI:]
synonym: "2,3-diketo-L-gulonic acid" RELATED [ChEBI:]
synonym: "L-threo-(2,3)-Hexodiulosonsaeure" RELATED [ChEBI:]
synonym: "(4R,5S)-2,3-dioxo-4,5,6-trihydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "threo-2,3-Hexodiulosonic acid" RELATED [ChemIDplus:]
synonym: "(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
is_a: CHEBI:35868
is_a: CHEBI:51869
relationship: is_conjugate_acid_of CHEBI:57441
is_a: CHEBI:33720

[Term]
id: CHEBI:50604
name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate
def: "An oxoalkyl phosphate that has formula C6H11O6PS." []
synonym: "1-Phospho-2,3-diketo-5-S-methylthiopentane" RELATED [ChemIDplus:]
synonym: "5-methylthio-1-(phosphonooxy)pentane-2,3-dione" RELATED [ChEBI:]
synonym: "2,3-Diketo-5-methylthiopentyl-1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "5-(Methylthio)-2,3-dioxopentyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diketo-5-methylthio-1-phosphopentane" RELATED [ChEBI:]
synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36948
is_a: CHEBI:22327
is_a: CHEBI:51869
relationship: is_conjugate_acid_of CHEBI:58828

[Term]
id: CHEBI:51507
name: benzil
def: "An alpha-diketone that has formula C14H10O2." []
synonym: "Bibenzoyl" RELATED [ChemIDplus:]
synonym: "Diphenylglyoxal" RELATED [ChemIDplus:]
synonym: "1,2-diphenylethane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenylethanedione" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(C(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURBFLDFSFBTLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51869

[Term]
id: CHEBI:30799
name: dioxosuccinic acid
def: "An alpha-diketone that has formula C4H2O6." []
synonym: "dioxosuccinic acid" EXACT [ChemIDplus:]
synonym: "2,3-dioxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLNNXYDKWOJQGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
is_a: CHEBI:51869

[Term]
id: CHEBI:29484
name: (S)-4,5-dihydroxypentane-2,3-dione
def: "Pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4." []
synonym: "(4S)-4,5-dihydroxypentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYTRITJAZOPLCZ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51869

[Term]
id: CHEBI:52774
name: pentane-2,3-dione
def: "Pentane substituted at the 2- and 3-positions by oxo groups." []
synonym: "pentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl propionyl" RELATED [ChemIDplus:]
synonym: "2,3-Pentanedione" RELATED [ChemIDplus:]
synonym: "Acetylpropionyl" RELATED [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZMFJUDUGYTVRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51869
relationship: has_parent_hydride CHEBI:37830

[Term]
id: CHEBI:133809
name: anisindione
def: "A cyclic diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position." []
synonym: "2-(4-Methoxyphenyl)indan-1,3-dione" RELATED [ChemIDplus:]
synonym: "anisindione" RELATED INN [KEGG DRUG:]
synonym: "2-para-Anisyl-1,3-indandione" RELATED [ChemIDplus:]
synonym: "2-(p-Methoxyphenyl)-1,3-indandione" RELATED [ChemIDplus:]
synonym: "2-p-Anisyl-1,3-indandione" RELATED [NIST Chemistry WebBook:]
synonym: "Anisin indandione" RELATED [DrugBank:]
synonym: "2-(p-Methoxyphenyl)indane-1,3-dione" RELATED [ChemIDplus:]
synonym: "anisindionum" RELATED INN [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione" RELATED [ChemIDplus:]
synonym: "anisindiona" RELATED INN [ChemIDplus:]
synonym: "2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)C1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRCFXMGQEVUZFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46640
relationship: has_parent_hydride CHEBI:37911
relationship: has_parent_hydride CHEBI:422620

[Term]
id: CHEBI:9752
name: tritriacontane-16,18-dione
def: "A diketone that is tritriacontane with oxo groups at positions 16 and 18." []
synonym: "tritriacontane-16,18-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:]
synonym: "N-Tritriacontane-16,18-dione" RELATED [KEGG COMPOUND:]
synonym: "C33H64O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYKYTXUAKJDVPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:9751
is_a: CHEBI:46640

[Term]
id: CHEBI:5660
name: hentriacontane-14,16-dione
def: "A diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups." []
synonym: "hentriacontane-14,16-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hentriacontane-14,16-dione" EXACT [KEGG COMPOUND:]
synonym: "C31H60O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZBJUTTUMRSJBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5659
is_a: CHEBI:46640

[Term]
id: CHEBI:61147
name: ferroheme d1
alt_id: CHEBI:62800
def: "A ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings." []
synonym: "{3-[18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme d1" RELATED [ChEBI:]
synonym: "haem d1" RELATED [ChEBI:]
synonym: "[(2E)-3-[(7R,12R)-18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioneheme" RELATED [ChEBI:]
synonym: "C34H30FeN4O10" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC(O)=O)c2C=c3c(\\C=C\\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b8-6+;/t33-,34-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTCKFKAUGWIMPJ-FSQDTXDGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38573
relationship: is_conjugate_acid_of CHEBI:60549
is_a: CHEBI:62804
is_a: CHEBI:46640
is_a: CHEBI:35742

[Term]
id: CHEBI:33575
name: carboxylic acid
alt_id: CHEBI:13627
alt_id: CHEBI:23027
alt_id: CHEBI:13428
def: "An oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid." []
synonym: "RC(=O)OH" RELATED [IUPAC:]
synonym: "acidos carboxilicos" RELATED [IUPAC:]
synonym: "Carbonsaeure" RELATED [ChEBI:]
synonym: "acido carboxilico" RELATED [IUPAC:]
synonym: "Carbonsaeuren" RELATED [ChEBI:]
synonym: "acide carboxylique" RELATED [IUPAC:]
synonym: "acides carboxyliques" RELATED [IUPAC:]
synonym: "Karbonsaeure" RELATED [ChEBI:]
synonym: "carboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO2R" RELATED FORMULA [ChEBI:]
synonym: "OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:36586
is_a: CHEBI:50860
relationship: is_conjugate_acid_of CHEBI:29067

[Term]
id: CHEBI:33576
name: sulfur-containing carboxylic acid
def: "Any carboxylic acid having a sulfur substituent." []
synonym: "sulfur-containing carboxylic acids" RELATED [ChEBI:]
synonym: "S-containing carboxylic acids" RELATED [ChEBI:]
synonym: "S-containing carboxylic acid" RELATED [ChEBI:]
is_a: CHEBI:33575
is_a: CHEBI:33261

[Term]
id: CHEBI:33574
name: 4-methylthio-2-oxobutanoic acid
alt_id: CHEBI:43720
alt_id: CHEBI:22458
alt_id: CHEBI:1902
def: "A sulfur-containing carboxylic acid that has formula C5H8O3S." []
synonym: "alpha-oxo-gamma-methylthiobutyric acid" RELATED [ChemIDplus:]
synonym: "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" RELATED [PDBeChem:]
synonym: "2-keto-4-methylthiobutyric acid" RELATED [ChemIDplus:]
synonym: "4-(methylsulfanyl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylthio-2-oxobutanoic acid" EXACT [ChemIDplus:]
synonym: "4-Methylthio-2-oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:16723
is_a: CHEBI:35910
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:26834
name: sulfur-containing amino acid
synonym: "sulfur-containing amino acids" RELATED [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:33576

[Term]
id: CHEBI:15356
name: cysteine
alt_id: CHEBI:14061
alt_id: CHEBI:4050
alt_id: CHEBI:23508
def: "A sulfur-containing amino acid that has formula C3H7NO2S." []
synonym: "cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cysteine" EXACT [ChEBI:]
synonym: "Zystein" RELATED [ChEBI:]
synonym: "Cystein" RELATED [ChEBI:]
synonym: "cisteina" RELATED [ChEBI:]
synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:]
synonym: "Hcys" RELATED [IUPAC:]
synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN:]
synonym: "Cysteine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32456
relationship: is_conjugate_base_of CHEBI:32458
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:23509
name: cysteine derivative
def: "A modified cysteine having either D- or L-configuration." []
synonym: "cysteine derivative" EXACT [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:17736
name: S-(4-bromophenyl)-L-cysteine
alt_id: CHEBI:12734
alt_id: CHEBI:8933
alt_id: CHEBI:22015
def: "A bromoamino acid that has formula C9H10BrNO2S." []
synonym: "(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-bromophenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-Bromophenyl)-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C9H10BrNO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSc1ccc(Br)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JULKRQGCYVMHSB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22930
is_a: CHEBI:23509

[Term]
id: CHEBI:19938
name: 3-(S-L-cysteinyl)-L-aspartic acid
is_a: CHEBI:23509

[Term]
id: CHEBI:22198
name: acetylcysteine
is_a: CHEBI:23509
is_a: CHEBI:22195

[Term]
id: CHEBI:28939
name: N-acetyl-L-cysteine
alt_id: CHEBI:2418
alt_id: CHEBI:21548
alt_id: CHEBI:45481
def: "The N-acetylated derivative of natural amino acid L-cysteine." []
synonym: "L-alpha-acetamido-beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "N-acetylcysteine" RELATED [ChemIDplus:]
synonym: "acetilcisteina" RELATED INN [ChemIDplus:]
synonym: "acetylcysteinum" RELATED INN [ChemIDplus:]
synonym: "L-acetylcysteine" RELATED [ChemIDplus:]
synonym: "N-acetyl-L-(+)-cysteine" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-mercapturic acid" RELATED [ChemIDplus:]
synonym: "mercapturic acid" RELATED [ChemIDplus:]
synonym: "N-acetyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylcysteine" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-acetylamino-3-sulfanylpropanoic acid" RELATED [IUPAC:]
synonym: "(R)-2-acetylamino-3-mercaptopropanoic acid" RELATED [ChEBI:]
synonym: "N-ACETYL-L-CYSTEINE" EXACT [PDBeChem:]
synonym: "C5H9NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22198
is_a: CHEBI:21545

[Term]
id: CHEBI:47911
name: S-substituted N-acetyl-L-cysteine
alt_id: CHEBI:13793
alt_id: CHEBI:8970
synonym: "S-substituted N-acetyl-L-cysteines" RELATED [ChEBI:]
synonym: "S-Substituted N-acetyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C5H8NO3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26834
relationship: is_conjugate_acid_of CHEBI:58718

[Term]
id: CHEBI:59634
name: N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
def: "An S-substituted N-acetyl-L-cysteine arising from formal addition of the side-chain sulfur atom to N-ethylmaleimide." []
synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropionic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:]
synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:]
synonym: "N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:]
synonym: "N-acetyl-S-(N-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" RELATED [ChEBI:]
synonym: "C11H16N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJQYLFDVNJHIBW-JAMMHHFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47911
is_a: CHEBI:23509

[Term]
id: CHEBI:45563
name: S-acetyl-L-cysteine
alt_id: CHEBI:22028
alt_id: CHEBI:45562
is_a: CHEBI:22198

[Term]
id: CHEBI:27532
name: cysteine thioether
alt_id: CHEBI:4051
alt_id: CHEBI:23510
def: "Any cysteine derivative obtained by conversion of the thiol group into a sulfide." []
synonym: "cysteine thioethers" RELATED [ChEBI:]
is_a: CHEBI:23509
is_a: CHEBI:16385

[Term]
id: CHEBI:39390
name: felinine
def: "A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat." []
synonym: "S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-felinine" RELATED [ChEBI:]
synonym: "S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid" RELATED [IUPAC:]
synonym: "C8H17NO3S" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(CCO)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFERABFGYYJODC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:27532

[Term]
id: CHEBI:23512
name: cysteinyl-amino acid
is_a: CHEBI:23509

[Term]
id: CHEBI:19839
name: 3'-(S-L-cysteinyl)-L-tyrosine
is_a: CHEBI:23512

[Term]
id: CHEBI:20293
name: 4-(S-L-cysteinyl)-L-glutamic acid
is_a: CHEBI:23512

[Term]
id: CHEBI:17376
name: cystine
alt_id: CHEBI:4052
alt_id: CHEBI:14062
alt_id: CHEBI:23513
def: "A sulfur-containing amino acid that has formula C6H12N2O4S2." []
synonym: "Zystin" RELATED [ChEBI:]
synonym: "cystine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cystin" RELATED [ChEBI:]
synonym: "3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:]
synonym: "cistina" RELATED [ChEBI:]
synonym: "3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cystine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:]
synonym: "Dicysteine" RELATED [KEGG COMPOUND:]
synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CSSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
is_a: CHEBI:26834
is_a: CHEBI:23509

[Term]
id: CHEBI:16283
name: L-cystine
alt_id: CHEBI:6209
alt_id: CHEBI:21278
alt_id: CHEBI:13097
def: "A cystine that has formula C6H12N2O4S2." []
synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-cystine" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized L-cysteine" RELATED [NIST Chemistry WebBook:]
synonym: "beta,beta'-dithiodialanine" RELATED [NIST Chemistry WebBook:]
synonym: "bis(beta-amino-beta-carboxyethyl) disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "3,3'-Dithiobis-L-alanine" RELATED [ChemIDplus:]
synonym: "beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)" RELATED [ChemIDplus:]
synonym: "L-Cystine" EXACT [KEGG COMPOUND:]
synonym: "L-Dicysteine" RELATED [KEGG COMPOUND:]
synonym: "L-alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:]
synonym: "(R,R)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:]
synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17376
relationship: is_conjugate_acid_of CHEBI:63163

[Term]
id: CHEBI:50057
name: L-cystyl group
synonym: "L-cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23514

[Term]
id: CHEBI:50066
name: L-cystinyl group
synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]dithio}propanoyl" RELATED [IUPAC:]
synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50050

[Term]
id: CHEBI:50058
name: L-cystine residue
synonym: "L-cystine" RELATED [RESID:]
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50051

[Term]
id: CHEBI:35494
name: D-cystine
def: "A cystine that has formula C6H12N2O4S2." []
synonym: "D-cystine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:]
synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cystine D-form" RELATED [ChemIDplus:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17376

[Term]
id: CHEBI:50049
name: D-cystyl group
synonym: "D-cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23514

[Term]
id: CHEBI:50065
name: D-cystine residue
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50051

[Term]
id: CHEBI:50050
name: cystinyl group
synonym: "2-amino-3-[(2-amino-2-carboxyethyl)dithio]propanoyl" RELATED [ChEBI:]
synonym: "2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:50051
name: cystine residue
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:23514
name: cystyl group
synonym: "cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:21262
name: L-cysteine amide
is_a: CHEBI:23509
is_a: CHEBI:22475

[Term]
id: CHEBI:21265
name: L-cysteine methyl disulfide
is_a: CHEBI:23509

[Term]
id: CHEBI:21266
name: L-cysteine methyl ester
is_a: CHEBI:23509

[Term]
id: CHEBI:21267
name: L-cysteine oxazolecarboxylic acid
is_a: CHEBI:23509

[Term]
id: CHEBI:21268
name: L-cysteine oxazolinecarboxylic acid
is_a: CHEBI:23509
is_a: CHEBI:38328

[Term]
id: CHEBI:21272
name: L-cysteine thiazolecarboxylic acid
is_a: CHEBI:23509
is_a: CHEBI:48652

[Term]
id: CHEBI:18416
name: N-[(R)-pantothenoyl]-L-cysteine
alt_id: CHEBI:21462
alt_id: CHEBI:12439
alt_id: CHEBI:7081
alt_id: CHEBI:21463
def: "A cysteine derivative that has formula C12H22N2O6S." []
synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((R)-Pantothenoyl)-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "D-Pantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "C12H22N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58480
is_a: CHEBI:23509

[Term]
id: CHEBI:15769
name: N-[(R)-4-phosphopantothenoyl]-L-cysteine
alt_id: CHEBI:21461
alt_id: CHEBI:10987
alt_id: CHEBI:12438
alt_id: CHEBI:328
def: "The N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine." []
synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((R)-4'-phosphopantothenoyl)-L-cysteine" RELATED [ChEBI:]
synonym: "N-[(R)-4'-Phosphopantothenoyl]-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "(R)-4'-Phosphopantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "C12H23N2O9PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59458
is_a: CHEBI:23509

[Term]
id: CHEBI:21478
name: N-(L-isoaspartyl)-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:21784
name: N-pyruvic acid 2-iminyl-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:25840
name: palmitoyl-L-cysteine
is_a: CHEBI:23509
is_a: CHEBI:25838

[Term]
id: CHEBI:21780
name: N-palmitoyl-L-cysteine
is_a: CHEBI:25840
is_a: CHEBI:21779

[Term]
id: CHEBI:22065
name: S-palmitoyl-L-cysteine
alt_id: CHEBI:44727
is_a: CHEBI:25840
is_a: CHEBI:22064

[Term]
id: CHEBI:25917
name: peptidyl-cysteine
is_a: CHEBI:23509
is_a: CHEBI:25914

[Term]
id: CHEBI:22009
name: S-(2-aminovinyl)-3-methyl-D-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22010
name: S-(2-aminovinyl)-D-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22018
name: S-(6-FMN)-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22019
name: S-(8alpha-FAD)-L-cysteine
is_a: CHEBI:23509
is_a: CHEBI:18614

[Term]
id: CHEBI:22020
name: S-(ADP-ribosyl)-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22026
name: S-4-hydroxycinnamyl-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:16163
name: S-carboxymethyl-L-cysteine
alt_id: CHEBI:12745
alt_id: CHEBI:22040
alt_id: CHEBI:8954
def: "The S-carboxymethyl derivative of L-cysteine." []
synonym: "L-3-((carboxymethyl)thio)alanine" RELATED [ChemIDplus:]
synonym: "carbocysteine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(carboxymethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-S-(carboxymethyl)cysteine" RELATED [ChemIDplus:]
synonym: "(L)-2-Amino-3-(carboxymethylthio)propionic acid" RELATED [ChemIDplus:]
synonym: "S-(carboxymethyl)-(R)-cysteine" RELATED [ChemIDplus:]
synonym: "L-Carbocisteine" RELATED [KEGG COMPOUND:]
synonym: "S-Carboxymethyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57662
is_a: CHEBI:23509

[Term]
id: CHEBI:22041
name: S-diacylglycerol-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22042
name: S-diphytanylglycerol diether-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22046
name: S-geranylgeranyl-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22049
name: S-glycosyl-L-cysteine
is_a: CHEBI:23509
is_a: CHEBI:35270

[Term]
id: CHEBI:37566
name: S-beta-D-glucosyl-L-cysteine
def: "A S-glycosyl-L-cysteine that has formula C9H17NO7S." []
synonym: "S-beta-D-glucopyranosyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO7S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUVPKJYNTWYIZ-MRXKBSKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22049

[Term]
id: CHEBI:22061
name: S-myristoyl-L-cysteine
is_a: CHEBI:23509
is_a: CHEBI:22060

[Term]
id: CHEBI:22067
name: S-phycocyanobilin-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22068
name: S-phycoerythrobilin-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:22069
name: S-phytochromobilin-L-cysteine
is_a: CHEBI:23509

[Term]
id: CHEBI:24196
name: gamma-glutamylcysteinylglutamate
is_a: CHEBI:47923
is_a: CHEBI:23509

[Term]
id: CHEBI:16856
name: glutathione
alt_id: CHEBI:43049
alt_id: CHEBI:12402
alt_id: CHEBI:24334
alt_id: CHEBI:14327
alt_id: CHEBI:42873
alt_id: CHEBI:5437
def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." []
synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GLUTATHIONE" EXACT [PDBeChem:]
synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG COMPOUND:]
synonym: "Glutathione" EXACT [KEGG COMPOUND:]
synonym: "Reduced glutathione" RELATED [KEGG COMPOUND:]
synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG COMPOUND:]
synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG COMPOUND:]
synonym: "GSH" RELATED [KEGG COMPOUND:]
synonym: "C10H17N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509
is_a: CHEBI:47923
relationship: is_conjugate_acid_of CHEBI:57925
is_a: CHEBI:29256

[Term]
id: CHEBI:24337
name: glutathione derivative
is_a: CHEBI:50860

[Term]
id: CHEBI:15694
name: (R)-S-lactoylglutathione
alt_id: CHEBI:355
alt_id: CHEBI:11014
alt_id: CHEBI:18678
def: "The S-[(R)-lactoyl] derivative of glutathione." []
synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-lactoylglutathione" RELATED [ChemIDplus:]
synonym: "(R)-S-Lactoylglutathione" EXACT [KEGG COMPOUND:]
synonym: "C13H21N3O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57474
is_a: CHEBI:24337

[Term]
id: CHEBI:28656
name: 3-phosphoglycerol-glutathione
alt_id: CHEBI:1660
alt_id: CHEBI:20190
is_a: CHEBI:16975
is_a: CHEBI:24337

[Term]
id: CHEBI:22229
name: acylglutathione
is_a: CHEBI:24337

[Term]
id: CHEBI:21659
name: N-acylglutathione
is_a: CHEBI:22229

[Term]
id: CHEBI:21609
name: N-acetylglutathione
is_a: CHEBI:21659

[Term]
id: CHEBI:18126
name: S-acylglutathione
alt_id: CHEBI:12756
alt_id: CHEBI:8943
alt_id: CHEBI:22032
def: "Any glutathione carrying an S-acyl substituent." []
synonym: "S-Acylglutathione" EXACT [KEGG COMPOUND:]
synonym: "S-acylglutathiones" RELATED [ChEBI:]
synonym: "C11H16N3O7SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22229
relationship: is_conjugate_acid_of CHEBI:60058

[Term]
id: CHEBI:16225
name: S-formylglutathione
alt_id: CHEBI:8956
alt_id: CHEBI:22044
alt_id: CHEBI:12746
alt_id: CHEBI:12764
def: "A S-acylglutathione that has formula C11H17N3O7S." []
synonym: "N-(S-(formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-formyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Formylglutathione" EXACT [KEGG COMPOUND:]
synonym: "C11H17N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57688
is_a: CHEBI:18126

[Term]
id: CHEBI:22070
name: S-pyruvylglutathione
is_a: CHEBI:18126

[Term]
id: CHEBI:15892
name: S-succinylglutathione
alt_id: CHEBI:8972
alt_id: CHEBI:12774
alt_id: CHEBI:22074
def: "The S-succinoyl derivative of glutathione." []
synonym: "L-gamma-glutamyl-S-(3-carboxypropanoyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Succinylglutathione" EXACT [KEGG COMPOUND:]
synonym: "C14H21N3O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEWPGJBJGGBRQM-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57556
is_a: CHEBI:18126

[Term]
id: CHEBI:17586
name: CoA-glutathione
alt_id: CHEBI:3773
alt_id: CHEBI:13297
alt_id: CHEBI:20881
def: "An organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione." []
synonym: "Glutathione-coa mixed disulfide" RELATED [ChemIDplus:]
synonym: "Coenzyme A-glutathione mixed disulfide" RELATED [KEGG COMPOUND:]
synonym: "Coassg" RELATED [ChemIDplus:]
synonym: "CoA-glutathione" EXACT [KEGG COMPOUND:]
synonym: "C31H51N10O21P3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYKWMJBUIXNJOG-QEWSFFBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:60023
is_a: CHEBI:24337

[Term]
id: CHEBI:24335
name: glutathione conjugate
is_a: CHEBI:24337

[Term]
id: CHEBI:44329
name: neocarzinostatin-glutathione chromophore
is_a: CHEBI:24335
is_a: CHEBI:39430
is_a: CHEBI:20954
is_a: CHEBI:46838
is_a: CHEBI:46831

[Term]
id: CHEBI:17858
name: glutathione disulfide
alt_id: CHEBI:42832
alt_id: CHEBI:7840
alt_id: CHEBI:14328
alt_id: CHEBI:14720
alt_id: CHEBI:24336
def: "A glutathione derivative that has formula C20H32N6O12S2." []
synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutathione disulphide" RELATED [ChemIDplus:]
synonym: "OXIDIZED GLUTATHIONE DISULFIDE" RELATED [PDBeChem:]
synonym: "Oxiglutatione" RELATED [KEGG COMPOUND:]
synonym: "Oxidized glutathione" RELATED [KEGG COMPOUND:]
synonym: "GSSG" RELATED [KEGG COMPOUND:]
synonym: "Glutathione disulfide" EXACT [KEGG COMPOUND:]
synonym: "oxidised glutathione" RELATED [ChEBI:]
synonym: "C20H32N6O12S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:58297
is_a: CHEBI:24337

[Term]
id: CHEBI:24340
name: glutathionyldopa
is_a: CHEBI:24337

[Term]
id: CHEBI:16613
name: glutathionylspermidine
alt_id: CHEBI:12624
alt_id: CHEBI:24341
alt_id: CHEBI:46146
alt_id: CHEBI:5438
alt_id: CHEBI:14329
def: "The spermidine amide of glutathione." []
synonym: "L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutathionylspermidine" EXACT [KEGG COMPOUND:]
synonym: "N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:]
synonym: "C17H34N6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEDQLXHBVHSKNV-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57835
is_a: CHEBI:24337

[Term]
id: CHEBI:24616
name: homoglutathione
is_a: CHEBI:24337

[Term]
id: CHEBI:17021
name: R-S-glutathione
alt_id: CHEBI:8745
alt_id: CHEBI:22005
alt_id: CHEBI:13430
is_a: CHEBI:24337

[Term]
id: CHEBI:22011
name: S-(2-hydroxyacyl)glutathione
is_a: CHEBI:24337

[Term]
id: CHEBI:28608
name: S-(N-Hydroxy-N-methylcarbamoyl)glutathione
alt_id: CHEBI:8936
alt_id: CHEBI:22022
is_a: CHEBI:24337

[Term]
id: CHEBI:22052
name: S-hydroxymethylglutathione
is_a: CHEBI:24337

[Term]
id: CHEBI:24324
name: glutamyl-glutathione
is_a: CHEBI:48030
is_a: CHEBI:24337

[Term]
id: CHEBI:24193
name: gamma-glutamyl-glutathione
is_a: CHEBI:24324

[Term]
id: CHEBI:35896
name: S-(2-hydroxyethyl)glutathione
alt_id: CHEBI:32642
alt_id: CHEBI:34961
alt_id: CHEBI:53433
def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue." []
synonym: "L-gamma-glutamyl-S-(2-hydroxyethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2-Hydroxyethyl)gsh" RELATED [ChemIDplus:]
synonym: "S-(2-Hydroxyethyl)glutathione" EXACT [KEGG COMPOUND:]
synonym: "C12H21N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZCUSQQEJSIHR-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:27704
name: S-hexylglutathione
alt_id: CHEBI:22051
alt_id: CHEBI:8960
alt_id: CHEBI:43014
def: "A glutathione derivative that has formula C16H29N3O6S." []
synonym: "Hexylglutathione" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-hexyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Hexyl-glutathione" RELATED [KEGG COMPOUND:]
synonym: "S-Hexyl-L-glutathione" RELATED [KEGG COMPOUND:]
synonym: "C16H29N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXJDWCWJDCOHDG-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:17842
name: trypanothione
alt_id: CHEBI:12620
alt_id: CHEBI:15272
alt_id: CHEBI:9764
alt_id: CHEBI:12621
alt_id: CHEBI:42644
alt_id: CHEBI:15034
alt_id: CHEBI:26528
alt_id: CHEBI:27160
def: "A glutathione derivative that has formula C27H49N9O10S2." []
synonym: "BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE" RELATED [PDBeChem:]
synonym: "(2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trypanothion" RELATED [ChEBI:]
synonym: "(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" RELATED [IUPAC:]
synonym: "Reduced trypanothione" RELATED [KEGG COMPOUND:]
synonym: "N1,N8-Bis-(glutathionyl)spermidine" RELATED [KEGG COMPOUND:]
synonym: "N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:]
synonym: "Trypanothione" EXACT [KEGG COMPOUND:]
synonym: "TSH" RELATED [KEGG COMPOUND:]
synonym: "C27H49N9O10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHDOXVGRXXAYEB-VJANTYMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337
relationship: is_conjugate_base_of CHEBI:58290

[Term]
id: CHEBI:35490
name: trypanothione disulfide
alt_id: CHEBI:15273
alt_id: CHEBI:46005
alt_id: CHEBI:8800
def: "Trypanothione disulfide is the oxidized form of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata." []
synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trypanothiondisulfid" RELATED [ChEBI:]
synonym: "2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:]
synonym: "Trypanothione disulfide" EXACT [KEGG COMPOUND:]
synonym: "Oxidized trypanothione" RELATED [KEGG COMPOUND:]
synonym: "TSST" RELATED [KEGG COMPOUND:]
synonym: "C27H47N9O10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZMSXDHGHZKXJD-VJANTYMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_base_of CHEBI:58661

[Term]
id: CHEBI:32711
name: 4-hydroxynonenal glutathione conjugate
def: "A tetrahydrofuranol that has formula C19H33N3O8S." []
synonym: "4-hydroxy-2,3-trans-nonenal glutathione conjugate" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-(5-hydroxy-2-pentyltetrahydrofuran-3-yl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GS-HNE" RELATED [ChEBI:]
synonym: "C19H33N3O8S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13?,14?,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICRIFHIWWXQBPY-RQRWYUMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337
is_a: CHEBI:47017

[Term]
id: CHEBI:43144
name: L-gamma-glutamyl-S-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine
is_a: CHEBI:32711

[Term]
id: CHEBI:48926
name: S-(hydroxymethyl)glutathione
alt_id: CHEBI:34963
alt_id: CHEBI:40619
def: "A glutathione derivative that has formula C11H19N3O7S." []
synonym: "S-hydroxymethylglutathione" RELATED [ChemIDplus:]
synonym: "S-(Hydroxymethyl)glutathione" EXACT [KEGG COMPOUND:]
synonym: "2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:]
synonym: "L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58758
is_a: CHEBI:24337

[Term]
id: CHEBI:50016
name: S-\{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl\}-glutathione
def: "A glutathione derivative that has formula C18H25AsN4O9S." []
synonym: "L-gamma-glutamyl-S-(2-{[4-(dihydroxyarsino)phenyl]amino}-2-oxoethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N-(S-glutathionylacetyl)amino)phenylarsenoxide" RELATED [ChEBI:]
synonym: "GSAO" RELATED [ChEBI:]
synonym: "C18H25AsN4O9S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADJQAKCDADMLPP-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:50091
name: S-nitrosoglutathione
def: "A glutathione derivative that has formula C10H16N4O7S." []
synonym: "GSNO" RELATED [ChemIDplus:]
synonym: "nitrosoglutathione" RELATED [ChemIDplus:]
synonym: "glutathione thionitrite" RELATED [ChemIDplus:]
synonym: "SNOG" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(N-L-gamma-glutamyl-S-nitroso-L-cysteinyl)glycine" RELATED [ChemIDplus:]
synonym: "C10H16N4O7S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYHSBSXUHZOYLX-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:32639
name: acetaminophen glutathione conjugate
def: "A glutathione derivative that has formula C18H24N4O8S." []
synonym: "Acetaminophen glutathion" RELATED [ChemIDplus:]
synonym: "AA-Glutathion" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutathione-S-acetaminophen conjugate" RELATED [ChemIDplus:]
synonym: "3-(Glutathion-S-yl)acetaminophen" RELATED [ChemIDplus:]
synonym: "AA-Gsh" RELATED [ChemIDplus:]
synonym: "C18H24N4O8S" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFNAXGMNFCUWCI-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:8927
name: S-(2,4-dinitrophenyl)glutathione
def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2,4-dinitrophenyl substituent on the S of Cys." []
synonym: "L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2,4-Dinitrophenyl)glutathione" EXACT [KEGG COMPOUND:]
synonym: "dinitrophenyl-S-glutathione" RELATED [ChEBI:]
synonym: "DNP-S-glutathione" RELATED [ChEBI:]
synonym: "C16H19N5O10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXEUKVKGTKDDIQ-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24337

[Term]
id: CHEBI:59399
name: glutathione amide
def: "The amide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia." []
synonym: "GASH" RELATED [ChEBI:]
synonym: "L-gamma-glutamyl-L-cysteinylglycine amide" RELATED [ChEBI:]
synonym: "L-gamma-glutamyl-L-cysteinylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18N4O5S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBCIXVYKFFJYFT-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33256
is_a: CHEBI:24337
is_a: CHEBI:47923

[Term]
id: CHEBI:59403
name: glutathione amide disulfide
def: "The disulfide arising by oxidative dimerisation of glutathione amide." []
synonym: "GASH disulfide" RELATED [ChEBI:]
synonym: "GASSAG" RELATED [ChEBI:]
synonym: "L-gamma-glutamyl-L-cysteinylglycinamide disulfide" RELATED [ChEBI:]
synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GASSGA" RELATED [ChEBI:]
synonym: "C20H34N8O10S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHAQVXIUYDMOEB-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33256
is_a: CHEBI:24337
is_a: CHEBI:35489

[Term]
id: CHEBI:52857
name: S-sulfanylglutathione
def: "A Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys." []
synonym: "L-gamma-glutamyl-3-disulfanyl-L-alanylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Sulfanylglutathione" EXACT [KEGG COMPOUND:]
synonym: "L-gamma-glutamyl-3-dithio-L-alanylglycine" RELATED [ChEBI:]
synonym: "C10H17N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBOLVLBSUGJHGB-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:23509
relationship: is_conjugate_acid_of CHEBI:58905

[Term]
id: CHEBI:60836
name: phytochelatin
def: "A family of peptides related to glutathione and composed of (gamma-Glu-Cys)n-Gly where n is in the range 2-11." []
synonym: "phytochelatins" RELATED [ChEBI:]
synonym: "C10H17N3O6S" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16670

[Term]
id: CHEBI:22025
name: S-2-chloroethylcysteine
is_a: CHEBI:36683
is_a: CHEBI:23509

[Term]
id: CHEBI:40173
name: 2-amino-3-(cystein-S-yl)isoxazolidin-5-ylacetic acid
is_a: CHEBI:38329
is_a: CHEBI:24373
is_a: CHEBI:23509

[Term]
id: CHEBI:44559
name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881
is_a: CHEBI:46940
is_a: CHEBI:24922
is_a: CHEBI:23509

[Term]
id: CHEBI:43512
name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881
is_a: CHEBI:24922
is_a: CHEBI:23509

[Term]
id: CHEBI:28700
name: 20-hydroxy-leukotriene E4
alt_id: CHEBI:1291
alt_id: CHEBI:11660
alt_id: CHEBI:19798
def: "A cysteine derivative that has formula C23H37NO6S." []
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-OH-Leukotriene E4" RELATED [KEGG COMPOUND:]
synonym: "20-Hydroxy-leukotriene E4" EXACT [KEGG COMPOUND:]
synonym: "20-OH-LTE4" RELATED [KEGG COMPOUND:]
synonym: "20-hydroxy-leukotriene E4" EXACT [ChEBI:]
synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:]
synonym: "C23H37NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJRMBXPQAMDCMG-CMJQBAFXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58584
is_a: CHEBI:23509

[Term]
id: CHEBI:497734
name: L-thialysine
alt_id: CHEBI:45515
def: "The S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects." []
synonym: "Thiosine" RELATED [ChemIDplus:]
synonym: "S-2-Aminoethyl cysteine" RELATED [ChemIDplus:]
synonym: "Aminoethylcysteine" RELATED [ChemIDplus:]
synonym: "S-beta-Aminoethyl cysteine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid" RELATED [PDB:]
synonym: "gamma-Thia-lys" RELATED [ChemIDplus:]
synonym: "S-(2-aminoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Thialysine" RELATED [ChemIDplus:]
synonym: "(R)-2-amino-3-(2-aminoethylthio)propanoic acid" RELATED [ChEMBL:]
synonym: "C5H12N2O2S" RELATED FORMULA [ChEBI:]
synonym: "NCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHSJKUNUIHUPDF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509
is_a: CHEBI:15705

[Term]
id: CHEBI:60941
name: prenylcysteine
def: "A derivative of the amino acid cysteine formed by the covalent addition of a prenyl residue." []
synonym: "3-methyl-2-buten-1-yl-cysteine" RELATED [SUBMITTER:]
synonym: "prenylcysteines" RELATED [ChEBI:]
is_a: CHEBI:23509

[Term]
id: CHEBI:47914
name: S-prenyl-L-cysteine
alt_id: CHEBI:13675
alt_id: CHEBI:8396
alt_id: CHEBI:26251
def: "A prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine." []
synonym: "2-Amino-3-prenylthiopropionic acid" RELATED [ChemIDplus:]
synonym: "2-Amino-3-prenylmercaptopropionic acid" RELATED [ChemIDplus:]
synonym: "S-dimethylallyl-L-cysteine" RELATED [ChEBI:]
synonym: "prenisteinum" RELATED INN [ChemIDplus:]
synonym: "S-(3-Methyl-2-butenyl-L-cysteine)" RELATED [ChemIDplus:]
synonym: "3-((3-Methyl-2-butenyl)thio)-L-alanine" RELATED [ChemIDplus:]
synonym: "prenisteine" RELATED INN [ChemIDplus:]
synonym: "prenisteina" RELATED INN [ChemIDplus:]
synonym: "S-(3-methylbut-2-en-1-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Prenyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULHWZNASVJIOEM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60941
is_a: CHEBI:47913

[Term]
id: CHEBI:61842
name: 2,3-dipalmitoyl-S-glycerylcysteine
def: "A cysteine derivative that is L-cysteine in which the hydrogen of the thiol group is substrituted by a 2,3-bis(palmitoyloxy)propyl group." []
synonym: "2,3-dipalmitoyl-S-glyceryl cysteine" RELATED [ChEBI:]
synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pam2Cys" RELATED [ChEBI:]
synonym: "2,3-dipalmitoyl-S-glyceryl-L-cysteine" RELATED [ChEBI:]
synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteine" RELATED [ChEBI:]
synonym: "S-[2,3-bis(palmitoyloxy)propyl]cysteine" RELATED [ChEBI:]
synonym: "2,3-dihexadecanoyl-S-glyceryl-L-cysteine" RELATED [ChEBI:]
synonym: "2,3-dihexadecanoyl-S-glyceryl cysteine" RELATED [ChEBI:]
synonym: "C38H73NO6S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)44-31-34(32-46-33-35(39)38(42)43)45-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)/t34?,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPAQRWMRKQCLSD-HTIIIDOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16385
is_a: CHEBI:23509

[Term]
id: CHEBI:41630
name: S-oxy-L-cysteine
def: "A cysteine derivative consiting of L-cysteine carrying an S-oxy-substituent." []
synonym: "S-oxo-L-cysteine" RELATED [ChEBI:]
synonym: "3-(oxidosulfanyl)-L-alanine" RELATED [ChEBI:]
synonym: "L-cysteine S-oxide" RELATED [ChEBI:]
synonym: "cysteine sulphoxide" RELATED [ChEBI:]
synonym: "S-oxocysteine" RELATED [ChEBI:]
synonym: "L-cysteine sulphoxide" RELATED [ChEBI:]
synonym: "L-cysteine sulfoxide" RELATED [ChEBI:]
synonym: "cysteine S-oxide" RELATED [ChEBI:]
synonym: "S-oxycysteine" RELATED [ChEBI:]
synonym: "cysteine sulfoxide" RELATED [ChEBI:]
synonym: "3-(oxido-lambda(4)-sulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLMCOCHAVMHLD-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509

[Term]
id: CHEBI:61962
name: S-oxy-L-cysteine residue
def: "An alpha-amino-acid residue derived from S-oxy-L-cysteine." []
synonym: "L-cysteine sulfoxide residue" RELATED [ChEBI:]
synonym: "cysteine S-oxide residue" RELATED [ChEBI:]
synonym: "S-oxocysteine residue" RELATED [ChEBI:]
synonym: "S-oxycysteine residue" RELATED [ChEBI:]
synonym: "cysteine sulfoxide residue" RELATED [ChEBI:]
synonym: "S-oxo-L-cysteine residue" RELATED [ChEBI:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:41721
name: L-cysteine-S-dioxide
def: "A cysteine derivative consiting of L-cysteine carrying two S-oxy-substituents." []
synonym: "cysteine-S,S-dioxide" RELATED [ChEBI:]
synonym: "cysteine-S-dioxide" RELATED [ChEBI:]
synonym: "2-amino-3-sulfino-propionic acid" RELATED [ChEBI:]
synonym: "L-cysteine-S,S-dioxide" RELATED [ChEBI:]
synonym: "3-(dioxido-lambda(6)-sulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO4S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509

[Term]
id: CHEBI:61964
name: L-cysteine-S-dioxide residue
def: "An alpha-amino-acid residue derived from L-cysteine-S-dioxide." []
synonym: "cysteine-S-dioxide residue" RELATED [ChEBI:]
synonym: "C3H5NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:41710
name: S-hydroxy-L-cysteine
alt_id: CHEBI:41621
alt_id: CHEBI:21270
alt_id: CHEBI:41708
alt_id: CHEBI:41644
def: "A cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent." []
synonym: "S-hydroxy-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Cysteinsulfensaeure" RELATED [ChEBI:]
synonym: "S-hydroxycysteine" RELATED [DrugBank:]
synonym: "L-2-amino-3-sulfeno-propionic acid" RELATED [ChEBI:]
synonym: "Cys(OH)" RELATED [ChEBI:]
synonym: "Cys-sulfenic acid" RELATED [ChemIDplus:]
synonym: "Cysteinesulfenic acid" RELATED [ChemIDplus:]
synonym: "2-amino-3-hydroxysulfanylpropionic acid" RELATED [ChEBI:]
synonym: "L-cysteinesulfenic acid" RELATED [ChEBI:]
synonym: "C3H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXIRVRPOOYSARH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509

[Term]
id: CHEBI:61973
name: S-hydroxy-L-cysteine residue
def: "An alpha-amino-acid residue derived from S-hydroxy-L-cysteine." []
synonym: "S-hydroxycysteine residue" RELATED [ChEBI:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:22024
name: S-12-hydroxyfarnesyl-L-cysteine
def: "A cysteine derivative that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position." []
synonym: "(R,E,E,Z)-2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylsulfanyl)propanoic acid" RELATED [RESID:]
synonym: "S-(2E,6E,10Z)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "S-(E,E,Z)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylthio)propanoic acid" RELATED [RESID:]
synonym: "S-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31NO3S" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFUAGAALIMPCLW-IJXSMPQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509

[Term]
id: CHEBI:22043
name: S-farnesyl-L-cysteine
def: "An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as farnesyl." []
synonym: "S-farnesyl-L-cysteines" RELATED [ChEBI:]
is_a: CHEBI:13796
is_a: CHEBI:23509

[Term]
id: CHEBI:62197
name: S-(2E,6E)-farnesyl-L-cysteine
def: "An S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration." []
synonym: "S-(2-trans,6-trans)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "S-(trans,trans)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "trans-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-farnesylcysteine" RELATED [ChemIDplus:]
synonym: "2-trans-6-trans-farnesylcysteine" RELATED [MetaCyc:]
synonym: "trans,trans-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "S-trans,trans-farnesylcysteine" RELATED [MetaCyc:]
synonym: "S-all-trans-farnesylcysteine" RELATED [MetaCyc:]
synonym: "(2E,6E)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "(E,E)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "S-(E,E)-farnesyl-L-cysteine" RELATED [ChEBI:]
synonym: "(2R)-2-amino-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoic acid" RELATED [ChEBI:]
synonym: "C18H31NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22043

[Term]
id: CHEBI:26102
name: phycourobilin-bis-L-cysteine
is_a: CHEBI:25046
is_a: CHEBI:23509

[Term]
id: CHEBI:63182
name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." []
synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H21N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O4S/c1-3-4-7-15-13(18)10(9-22)16-14(19)12(17-20-2)11-6-5-8-21-11/h5-6,8,10,22H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXFRJVFUDDQWHC-JCROAMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:23509

[Term]
id: CHEBI:63187
name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." []
synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21N5O3S2" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N5O3S2/c1-3-4-5-15-11(19)8(6-22)16-12(20)10(18-21-2)9-7-23-13(14)17-9/h7-8,22H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJVNUXJHJIYGQH-XFOUOXGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:23509

[Term]
id: CHEBI:63193
name: N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide
def: "A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid." []
synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20N2O2S2" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCJJVIZHAMRYQK-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26961
is_a: CHEBI:23509

[Term]
id: CHEBI:63198
name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide
def: "A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O2S/c1-2-3-9-17-14(19)12(10-21)18-15(20)13(16)11-7-5-4-6-8-11/h4-8,12-13,21H,2-3,9-10,16H2,1H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUSAGIASCUTMNI-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509
is_a: CHEBI:46761

[Term]
id: CHEBI:63201
name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide
def: "A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O3S/c1-2-3-8-17-14(20)12(9-22)18-15(21)13(16)10-4-6-11(19)7-5-10/h4-7,12-13,19,22H,2-3,8-9,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHCHZGCUBKKYRZ-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23509
is_a: CHEBI:46761

[Term]
id: CHEBI:63210
name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide
def: "A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid." []
synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O3S/c1-2-3-9-16-14(19)12(10-21)17-15(20)13(18)11-7-5-4-6-8-11/h4-8,12-13,18,21H,2-3,9-10H2,1H3,(H,16,19)(H,17,20)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJBXCBQFSOFDV-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:35681
is_a: CHEBI:23509

[Term]
id: CHEBI:23511
name: cysteinyl group
synonym: "2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cysteinyl" RELATED [JCBN:]
synonym: "C3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32447
name: L-cysteinyl group
synonym: "(2R)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cys-" RELATED [JCBN:]
synonym: "L-cysteinyl" RELATED [JCBN:]
synonym: "C3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23511
is_a: CHEBI:33716

[Term]
id: CHEBI:32452
name: D-cysteinyl group
synonym: "D-cysteinyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Cys-" RELATED [JCBN:]
synonym: "C3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23511

[Term]
id: CHEBI:32459
name: cysteino group
synonym: "(1-carboxy-2-mercaptoethyl)amino" RELATED [ChEBI:]
synonym: "cysteino" RELATED [JCBN:]
synonym: "(1-carboxy-2-sulfanylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32453
name: D-cysteino group
synonym: "[(1S)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:]
synonym: "D-cysteino" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Cys" RELATED [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32459

[Term]
id: CHEBI:32448
name: L-cysteino group
synonym: "-Cys" RELATED [JCBN:]
synonym: "L-cysteino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:]
synonym: "[(1R)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32459
is_a: CHEBI:33717

[Term]
id: CHEBI:32460
name: cysteine residue
synonym: "cysteinyl" RELATED [ChEBI:]
synonym: "cysteine acid residue" RELATED [JCBN:]
synonym: "cysteine residue" EXACT [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32461
is_a: CHEBI:33710

[Term]
id: CHEBI:29951
name: D-cysteine residue
synonym: "D-cysteine residue" EXACT [JCBN:]
synonym: "D-cysteine acid residue" RELATED [JCBN:]
synonym: "DCys" RELATED [JCBN:]
synonym: "D-cysteinyl" RELATED [ChEBI:]
synonym: "D-Cys" RELATED [JCBN:]
synonym: "-D-Cys-" RELATED [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32460
relationship: is_conjugate_acid_of CHEBI:29963

[Term]
id: CHEBI:29950
name: L-cysteine residue
synonym: "-Cys-" RELATED [JCBN:]
synonym: "L-cysteine residue" EXACT [JCBN:]
synonym: "Cys" RELATED [JCBN:]
synonym: "L-cysteine" RELATED [RESID:]
synonym: "L-cysteinyl" RELATED [ChEBI:]
synonym: "L-cysteine acid residue" RELATED [JCBN:]
synonym: "C" RELATED [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32460
relationship: is_conjugate_acid_of CHEBI:29964

[Term]
id: CHEBI:21274
name: (L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum
is_a: CHEBI:37146

[Term]
id: CHEBI:21273
name: (L-cysteinato)(molybdopterin)molybdenum
is_a: CHEBI:21275

[Term]
id: CHEBI:49118
name: sulfite oxidase
is_a: CHEBI:49112

[Term]
id: CHEBI:23842
name: dipyrrolylmethanemethyl-L-cysteine residue
def: "An alpha-amino-acid residue that is an L-cysteine residue in which the hydrogen attached to the sulfur is substituted by a [4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl group." []
synonym: "dipyrromethane cofactor" RELATED [RESID:]
synonym: "dipyrrolylmethanemethyl-L-cysteine" RELATED [ChEBI:]
synonym: "dipyrrolylmethyl-L-cysteine residue" RELATED [ChEBI:]
synonym: "dipyrromethane cofactor" RELATED [ChEBI:]
synonym: "pyrromethane cofactor" RELATED [ChEBI:]
synonym: "dipyrrole cofactor" RELATED [ChEBI:]
synonym: "C23H28N4O9S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61892

[Term]
id: CHEBI:32795
name: cystein-S-yl group
synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cystein-S-yl" RELATED [JCBN:]
synonym: "(2-amino-2-carboxyethyl)thio" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32794
name: D-cystein-S-yl group
synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2S)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:]
synonym: "D-cystein-S-yl" RELATED [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32795

[Term]
id: CHEBI:32793
name: L-cystein-S-yl group
synonym: "L-cystein-S-yl" RELATED [JCBN:]
synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2R)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32795

[Term]
id: CHEBI:16375
name: D-cysteine
alt_id: CHEBI:12919
alt_id: CHEBI:4111
alt_id: CHEBI:20921
alt_id: CHEBI:41887
def: "An optically active form of cysteine having D-configuration." []
synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI:]
synonym: "D-Zystein" RELATED [ChEBI:]
synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:]
synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:]
synonym: "D-Cystein" RELATED [ChEBI:]
synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Cysteine" EXACT [KEGG COMPOUND:]
synonym: "D-CYSTEINE" EXACT [PDBeChem:]
synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32449
relationship: is_conjugate_base_of CHEBI:32451
is_a: CHEBI:15356
is_a: CHEBI:16733

[Term]
id: CHEBI:17561
name: L-cysteine
alt_id: CHEBI:6207
alt_id: CHEBI:41781
alt_id: CHEBI:41700
alt_id: CHEBI:21261
alt_id: CHEBI:41227
alt_id: CHEBI:41811
alt_id: CHEBI:13095
alt_id: CHEBI:41768
def: "An optically active form of cysteine having L-configuration." []
synonym: "L-Cystein" RELATED [ChEBI:]
synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:]
synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-Zystein" RELATED [ChEBI:]
synonym: "FREE CYSTEINE" RELATED [PDBeChem:]
synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:]
synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Cysteine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C" RELATED [ChEBI:]
synonym: "Cys" RELATED [ChEBI:]
synonym: "CYSTEINE" RELATED [PDBeChem:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32442
relationship: is_conjugate_base_of CHEBI:32445
is_a: CHEBI:15356
is_a: CHEBI:15705

[Term]
id: CHEBI:46650
name: S-(1,2-dichlorovinyl)-L-cysteine
def: "An L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group." []
synonym: "S-(1,2-dichlorovinyl)-L-cysteine" EXACT [ChemIDplus:]
synonym: "3-((1,2-dichlorovinyl)thio)-L-alanine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-[(1,2-dichloroethenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(1,2-dichloroethenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:15705
is_a: CHEBI:25384

[Term]
id: CHEBI:46651
name: S-(trans-1,2-dichlorovinyl)-L-cysteine
def: "An S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has trans- (E-) geometry." []
synonym: "S-[(E)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:]
synonym: "S-[(E)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS\\C(Cl)=C/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-PEQLYWQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46650

[Term]
id: CHEBI:46654
name: S-(cis-1,2-dichlorovinyl)-L-cysteine
def: "An S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has cis- (Z-) geometry." []
synonym: "S-[(Z)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:]
synonym: "S-[(Z)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-{[(Z)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS\\C(Cl)=C\\Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-AGFFZDDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46650

[Term]
id: CHEBI:47910
name: S-substituted L-cysteine
alt_id: CHEBI:13794
alt_id: CHEBI:8969
synonym: "S-substituted L-cysteines" RELATED [ChEBI:]
synonym: "S-Substituted L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26834

[Term]
id: CHEBI:16345
name: 3-sulfino-L-alanine
alt_id: CHEBI:21271
alt_id: CHEBI:11889
alt_id: CHEBI:1664
alt_id: CHEBI:41618
alt_id: CHEBI:11888
alt_id: CHEBI:8973
def: "The organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine." []
synonym: "3-sulfino-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfinopropanoic acid" RELATED [IUPAC:]
synonym: "3-Sulfino-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfinoalanine" RELATED [KEGG COMPOUND:]
synonym: "3-Sulphino-L-alanine" RELATED [KEGG COMPOUND:]
synonym: "L-Cysteinesulfinic acid" RELATED [KEGG COMPOUND:]
synonym: "3-SULFINOALANINE" RELATED [PDBeChem:]
synonym: "C3H7NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37783
is_a: CHEBI:47910
relationship: is_conjugate_acid_of CHEBI:224037
relationship: is_conjugate_acid_of CHEBI:61085

[Term]
id: CHEBI:61967
name: 3-sulfino-L-alanine residue
def: "An alpha-amino-acid residue derived from 3-sulfino-L-alanine." []
synonym: "L-cysteinesulfinic acid residue" RELATED [ChEBI:]
synonym: "3-sulfinoalanine residue" RELATED [ChEBI:]
synonym: "C3H5NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61974

[Term]
id: CHEBI:22066
name: S-phospho-L-cysteine
alt_id: CHEBI:41741
def: "A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent." []
synonym: "S-phosphonocysteine" RELATED [ChEBI:]
synonym: "S-phosphono-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-phosphocysteine" RELATED [ChemIDplus:]
synonym: "(R)-2-amino-3-phosphothiopropanoic acid" RELATED [ChEBI:]
synonym: "C3H8NO5PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNEMQJJMDDZXRO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26051
is_a: CHEBI:37512
is_a: CHEBI:47910

[Term]
id: CHEBI:61956
name: S-phospho-L-cysteine residue
def: "An alpha-amino-acid residue derived from S-phospho-L-cysteine." []
synonym: "S-phosphocysteine residue" RELATED [ChEBI:]
synonym: "S-phosphonocysteine residue" RELATED [ChEBI:]
synonym: "S-phosphono-L-cysteine residue" RELATED [ChEBI:]
synonym: "C3H6NO4PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61975

[Term]
id: CHEBI:22072
name: S-selenyl-L-cysteine
is_a: CHEBI:26629
is_a: CHEBI:47910

[Term]
id: CHEBI:22062
name: S-nitrosyl-L-cysteine
is_a: CHEBI:47910

[Term]
id: CHEBI:28839
name: 3-disulfanyl-L-alanine
alt_id: CHEBI:41743
alt_id: CHEBI:21269
alt_id: CHEBI:41628
alt_id: CHEBI:41718
alt_id: CHEBI:9551
alt_id: CHEBI:41711
def: "An S-substituted L-cysteine where the S-substituent is specified as sulfanyl." []
synonym: "S-sulfanylcysteine" RELATED [RESID:]
synonym: "(R)-2-amino-3-disulfanylpropanoic acid" RELATED [RESID:]
synonym: "cysteine perthiol" RELATED [ChEBI:]
synonym: "3-(thiosulfeno)-alanine" RELATED [RESID:]
synonym: "cysteine persulfide" RELATED [ChEBI:]
synonym: "2-amino-3-hydropersulfidopropanoic acid" RELATED [RESID:]
synonym: "3-disulfanyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-hydrodisulfidopropanoic acid" RELATED [RESID:]
synonym: "2-amino-3-disulfanylpropanoic acid" RELATED [RESID:]
synonym: "2-amino-3-persulfhydrylpropanoic acid" RELATED [RESID:]
synonym: "thiocysteine" RELATED [RESID:]
synonym: "Thiocysteine" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBKONSCREBSMCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47910

[Term]
id: CHEBI:61963
name: 3-disulfanyl-L-alanine residue
def: "An alpha-amino-acid residue derived from 3-disulfanyl-L-alanine." []
synonym: "3-disulfanylalanine residue" RELATED [ChEBI:]
synonym: "thiocysteine residue" RELATED [ChEBI:]
synonym: "C3H5NOS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:27891
name: S-sulfo-L-cysteine
alt_id: CHEBI:8974
alt_id: CHEBI:22075
def: "An S-substituted L-cysteine where the S-substituent is specified as a sulfo group." []
synonym: "S-Sulfocysteine" RELATED [ChemIDplus:]
synonym: "L-Cysteine hydrogen sulfate" RELATED [ChemIDplus:]
synonym: "S-sulpho-L-cysteine" RELATED [ChEBI:]
synonym: "Cysteine-S-sulfate" RELATED [ChemIDplus:]
synonym: "L-cysteine S-sulfate" RELATED [ChEBI:]
synonym: "S-sulfocysteine" RELATED [ChEBI:]
synonym: "Cysteinyl-S-sulfonate" RELATED [ChemIDplus:]
synonym: "3-(sulfosulfanyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cysteine-S-sulfonate" RELATED [ChemIDplus:]
synonym: "S-Sulphocysteine" RELATED [ChemIDplus:]
synonym: "Cysteinyl-S-sulfonic acid" RELATED [ChemIDplus:]
synonym: "S-Sulfo-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO5S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37996
is_a: CHEBI:47910
relationship: is_conjugate_acid_of CHEBI:62225

[Term]
id: CHEBI:47912
name: S-organyl-L-cysteine
is_a: CHEBI:47910

[Term]
id: CHEBI:47913
name: S-hydrocarbyl-L-cysteine
is_a: CHEBI:47912

[Term]
id: CHEBI:47915
name: S-alkyl-L-cysteine
alt_id: CHEBI:13241
alt_id: CHEBI:8949
alt_id: CHEBI:22038
synonym: "S-alkyl-L-cysteines" RELATED [ChEBI:]
synonym: "S-alkyl-L-cysteine" EXACT [UniProt:]
synonym: "S-Alkyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47913

[Term]
id: CHEBI:28133
name: S-alkyl-L-cysteine S-oxide
alt_id: CHEBI:13242
alt_id: CHEBI:22037
alt_id: CHEBI:8950
synonym: "S-alkyl-L-cysteine S-oxides" RELATED [ChEBI:]
synonym: "S-alkyl-L-cysteine S-oxide" EXACT [UniProt:]
synonym: "S-Alkyl-L-cysteine S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C3H6NO3SR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:22063

[Term]
id: CHEBI:28650
name: S-[(E)-Prop-1-enyl]-L-cysteine S-oxide
alt_id: CHEBI:22027
alt_id: CHEBI:8975
is_a: CHEBI:28133

[Term]
id: CHEBI:45658
name: S-methyl-L-cysteine
alt_id: CHEBI:22056
alt_id: CHEBI:45655
is_a: CHEBI:47915

[Term]
id: CHEBI:41085
name: S-benzyl-L-cysteine
is_a: CHEBI:47913

[Term]
id: CHEBI:13796
name: S-polyprenyl-L-cysteine
is_a: CHEBI:47913

[Term]
id: CHEBI:52722
name: lactacystin
def: "L-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group." []
synonym: "N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24N2O7S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAQAKHDKYAWHCG-RWTHQLGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24995
is_a: CHEBI:47910

[Term]
id: CHEBI:52724
name: PS-519
def: "A beta-lactone proteasome inhibitor derived from lactacystin." []
synonym: "(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMXHEXRPYSXLRN-JDVQERKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49043
is_a: CHEBI:24995

[Term]
id: CHEBI:59346
name: S-(2-boronoethyl)-L-cysteine
def: "L-cysteine substituted at sulfur by a 2-boronoethyl group." []
synonym: "(2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]thio}propanoic acid" RELATED [IUPAC:]
synonym: "S-(2-boronoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid" RELATED [IUPAC:]
synonym: "BEC" RELATED [ChEBI:]
synonym: "S-[2-(dihydroxyboryl)ethyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12BNO4S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTJHLDXXJHAZTN-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:38278

[Term]
id: CHEBI:60178
name: benzylpenicilloyl-cysteine
def: "A compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine." []
synonym: "cysteine derivative of benzylpenicillin" RELATED [ChEBI:]
synonym: "PNCy" RELATED [ChEBI:]
synonym: "cysteine derivative of penicillin" RELATED [ChEBI:]
synonym: "benzylpenicilloyl cysteine" RELATED [ChEBI:]
synonym: "(2R,4S)-2-{(1R)-2-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25N3O6S2/c1-19(2)14(18(27)28)22-16(30-19)13(15(24)20-11(9-29)17(25)26)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-14,16,22,29H,8-9H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)/t11-,13+,14-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKVQVUUPDWIKAR-ZGMNHVEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36176
is_a: CHEBI:35692

[Term]
id: CHEBI:41531
name: methyl L-cysteinate
def: "An L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol." []
synonym: "cysteine methyl ester" RELATED [ChemIDplus:]
synonym: "mecisteina" RELATED INN [ChemIDplus:]
synonym: "methyl (R)-cysteinate" RELATED [ChemIDplus:]
synonym: "mecysteine" RELATED INN [ChemIDplus:]
synonym: "mecysteinum" RELATED INN [ChemIDplus:]
synonym: "methyl L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-METHYLCYSTEINE" RELATED [PDBeChem:]
synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCYHPZGUONZRGO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61894
is_a: CHEBI:50994
is_a: CHEBI:29256

[Term]
id: CHEBI:61989
name: methyl L-cysteinato group
def: "A C-terminal alpha-amino-acid residue derived from methyl L-cysteinate." []
synonym: "methyl L-cysteinate group" RELATED [ChEBI:]
synonym: "methyl L-cysteinate residue" RELATED [ChEBI:]
synonym: "C4H8NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33713

[Term]
id: CHEBI:16811
name: methionine
alt_id: CHEBI:14590
alt_id: CHEBI:25229
alt_id: CHEBI:6829
def: "A sulfur-containing amino acid that has formula C5H11NO2S." []
synonym: "Methionin" RELATED [ChEBI:]
synonym: "methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hmet" RELATED [IUPAC:]
synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "metionina" RELATED [ChEBI:]
synonym: "methionine" EXACT [ChEBI:]
synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:]
synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:]
synonym: "methionine" EXACT [UniProt:]
synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:]
synonym: "Methionine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32644
relationship: is_conjugate_base_of CHEBI:32646
is_a: CHEBI:26666
is_a: CHEBI:39418
is_a: CHEBI:26834

[Term]
id: CHEBI:25231
name: methionino group
synonym: "[1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionino" RELATED [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32641
name: D-methionino group
synonym: "D-methionino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Met" RELATED [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25231

[Term]
id: CHEBI:49037
name: L-methionino group
alt_id: CHEBI:32634
alt_id: CHEBI:43867
synonym: "L-methionino" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Met" RELATED [JCBN:]
synonym: "L-Methionine" RELATED [PDBeChem:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:25231

[Term]
id: CHEBI:37902
name: methionyl group
alt_id: CHEBI:25233
alt_id: CHEBI:25232
synonym: "2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionyl" RELATED [JCBN:]
synonym: "C5H10NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:49038
name: L-methionyl group
alt_id: CHEBI:43976
alt_id: CHEBI:32633
synonym: "L-Methionine" RELATED [PDBeChem:]
synonym: "Met-" RELATED [JCBN:]
synonym: "L-methionyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37902
is_a: CHEBI:33716

[Term]
id: CHEBI:49298
name: N-formyl-L-methionyl group
alt_id: CHEBI:33718
alt_id: CHEBI:42505
synonym: "fMet-" RELATED [JCBN:]
synonym: "N-formyl-L-methionyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "formylmethionyl" RELATED [JCBN:]
synonym: "fMet" RELATED [JCBN:]
synonym: "N-formyl-L-methionine" RELATED [RESID:]
synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoyl" RELATED [ChEBI:]
synonym: "N-FORMYLMETHIONINE" RELATED [PDBeChem:]
synonym: "C6H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33716

[Term]
id: CHEBI:32640
name: D-methionyl group
synonym: "D-Met-" RELATED [JCBN:]
synonym: "D-methionyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37902

[Term]
id: CHEBI:32648
name: methionine residue
synonym: "methionyl" RELATED [ChEBI:]
synonym: "methionine residue" EXACT [JCBN:]
synonym: "C5H9NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29984
name: D-methionine residue
synonym: "D-Met" RELATED [JCBN:]
synonym: "D-methionyl" RELATED [ChEBI:]
synonym: "-D-Met-" RELATED [JCBN:]
synonym: "DMet" RELATED [JCBN:]
synonym: "D-methionine residue" EXACT [JCBN:]
synonym: "C5H9NOS" RELATED FORMULA [RESID:]
is_a: CHEBI:32648

[Term]
id: CHEBI:16044
name: L-methionine residue
alt_id: CHEBI:29983
alt_id: CHEBI:8535
alt_id: CHEBI:14937
alt_id: CHEBI:43924
synonym: "L-methionyl" RELATED [ChEBI:]
synonym: "-Met-" RELATED [JCBN:]
synonym: "M" RELATED [JCBN:]
synonym: "Met" RELATED [JCBN:]
synonym: "L-methionine" RELATED [RESID:]
synonym: "L-methionine residue" EXACT [JCBN:]
synonym: "Protein L-methionine" RELATED [KEGG COMPOUND:]
synonym: "L-methionine residue" EXACT [UniProt:]
synonym: "C5H9NOS" RELATED FORMULA [RESID:]
relationship: is_conjugate_base_of CHEBI:57616
is_a: CHEBI:33700
is_a: CHEBI:32648

[Term]
id: CHEBI:16867
name: D-methionine
alt_id: CHEBI:13005
alt_id: CHEBI:4215
alt_id: CHEBI:21065
alt_id: CHEBI:44071
def: "A methionine that has formula C5H11NO2S." []
synonym: "D-Methionin" RELATED [ChEBI:]
synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:]
synonym: "(R)-methionine" RELATED [ChemIDplus:]
synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:]
synonym: "D-Methionine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:]
synonym: "D-METHIONINE" EXACT [PDBeChem:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32637
relationship: is_conjugate_base_of CHEBI:32638
is_a: CHEBI:16811
is_a: CHEBI:16733

[Term]
id: CHEBI:16643
name: L-methionine
alt_id: CHEBI:6271
alt_id: CHEBI:21360
alt_id: CHEBI:43990
alt_id: CHEBI:13141
def: "The L-enantiomer of methionine." []
synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus:]
synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-methionine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-methionine" RELATED [ChEBI:]
synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus:]
synonym: "L-Methionin" RELATED [ChEBI:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:]
synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-Methionine" EXACT [KEGG COMPOUND:]
synonym: "Met" RELATED [ChEBI:]
synonym: "M" RELATED [ChEBI:]
synonym: "METHIONINE" RELATED [PDBeChem:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32631
relationship: is_conjugate_base_of CHEBI:32632
is_a: CHEBI:16811
is_a: CHEBI:15705

[Term]
id: CHEBI:17230
name: homocysteine
alt_id: CHEBI:14408
alt_id: CHEBI:5751
def: "A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain." []
synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcy" RELATED [IUPAC:]
synonym: "Homocysteine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26834
is_a: CHEBI:33704
is_a: CHEBI:24610

[Term]
id: CHEBI:45383
name: 5-(3-amino-3-carboxypropylsulfanylmethyl)-5-deoxy-beta-D-ribose
is_a: CHEBI:35258

[Term]
id: CHEBI:17588
name: L-homocysteine
alt_id: CHEBI:43117
alt_id: CHEBI:6245
alt_id: CHEBI:21329
alt_id: CHEBI:13122
def: "Homocysteine with L configuration." []
synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcy" RELATED [ChEBI:]
synonym: "L-Homocysteine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "L-homocysteine" EXACT [ChEBI:]
synonym: "L-2-amino-4-mercaptobutyric acid" RELATED [ChEBI:]
synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17230
relationship: is_conjugate_acid_of CHEBI:63072

[Term]
id: CHEBI:50707
name: homomethionine
def: "A sulfur-containing amino acid that has formula C6H13NO2S." []
synonym: "2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(methylsulfanyl)norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26834
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:62936

[Term]
id: CHEBI:50708
name: L-homomethionine
def: "A homomethionine that has formula C6H13NO2S." []
synonym: "5-(methylsulfanyl)-L-norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50707

[Term]
id: CHEBI:50709
name: D-homomethionine
def: "A homomethionine that has formula C6H13NO2S." []
synonym: "5-(methylsulfanyl)-D-norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50707

[Term]
id: CHEBI:50710
name: dihomomethionine
def: "A sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position." []
synonym: "6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBWIRBFZWNIGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50758
name: N-hydroxydihomomethionine
def: "An N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position." []
synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCJWADAPVIQJLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
relationship: is_conjugate_acid_of CHEBI:58840

[Term]
id: CHEBI:50767
name: N,N-dihydroxydihomomethionine
def: "An N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position." []
synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUWOJKUKIVDGKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58846

[Term]
id: CHEBI:50711
name: trihomomethionine
def: "A sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position." []
synonym: "2-amino-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKDJCWUSWYBRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50761
name: N-hydroxytrihomomethionine
def: "An N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position." []
synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCEAPZJPOHTKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
relationship: is_conjugate_acid_of CHEBI:58841

[Term]
id: CHEBI:50768
name: N,N-dihydroxytrihomomethionine
def: "An N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position." []
synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBLLFERESQOVTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58847

[Term]
id: CHEBI:50712
name: tetrahomomethionine
def: "A sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position." []
synonym: "2-amino-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBXNZQFZGOQQPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50762
name: N-hydroxytetrahomomethionine
def: "An N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position." []
synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGCGAIDHWUSRHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
relationship: is_conjugate_acid_of CHEBI:58842

[Term]
id: CHEBI:50769
name: N,N-dihydroxytetrahomomethionine
def: "An N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position." []
synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMIHHOYYQXWVEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58848

[Term]
id: CHEBI:50713
name: pentahomomethionine
def: "A sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position." []
synonym: "2-amino-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYYOKOIBHIWNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50763
name: N-hydroxypentahomomethionine
def: "An N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position." []
synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPWLWTOLQTUIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
relationship: is_conjugate_acid_of CHEBI:58843

[Term]
id: CHEBI:50770
name: N,N-dihydroxypentahomomethionine
def: "An N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position." []
synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIBOHFDQFNREER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58849

[Term]
id: CHEBI:50714
name: hexahomomethionine
def: "A sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position." []
synonym: "2-amino-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVGBKWQWYRNGDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50764
name: N-hydroxyhexahomomethionine
def: "An N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position." []
synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUVSLMOWLXLZEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
relationship: is_conjugate_acid_of CHEBI:58844

[Term]
id: CHEBI:50765
name: N,N-dihydroxyhexahomomethionine
def: "An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position." []
synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNSLELPGRITQOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58845

[Term]
id: CHEBI:61196
name: D-penicillamine disulfide
def: "An organic disulfide consisting of two D-penicillamines joined by a disulfide bond." []
synonym: "S,S'-bi(D-penicillamine)" RELATED [ChEBI:]
synonym: "3,3'-Dithiodi-D-valine" RELATED [ChemIDplus:]
synonym: "(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutanoic acid)" RELATED [ChEBI:]
synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-amino-3-methylbutanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutyric acid)" RELATED [ChEBI:]
synonym: "3,3,3,',3'-tetramethyl-D-cystine" RELATED [ChEBI:]
synonym: "C10H20N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POYPKGFSZHXASD-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359
is_a: CHEBI:35489
is_a: CHEBI:26834

[Term]
id: CHEBI:62856
name: L-homolanthionine
def: "A sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker." []
synonym: "(S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid" RELATED [ChEBI:]
synonym: "(2S,2'S)-4,4'-sulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "homolanthionine" RELATED [SUBMITTER:]
synonym: "S-[(3S)-3-amino-3-carboxypropyl]-L-homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Homolanthionin" RELATED [ChEBI:]
synonym: "C8H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBEPFGPQVBIIES-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:26834

[Term]
id: CHEBI:24612
name: homocystines
def: "A class of modified amino acids obtained by oxidative dimerisation of homocysteine and its derivatives." []
is_a: CHEBI:25359
is_a: CHEBI:35489
is_a: CHEBI:26834

[Term]
id: CHEBI:17485
name: homocystine
alt_id: CHEBI:5752
alt_id: CHEBI:24611
alt_id: CHEBI:14409
def: "An organic disulfide obtained by oxidative dimerisation of homocysteine." []
synonym: "4,4'-disulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Dithiobis(2-aminobutyric acid)" RELATED [KEGG COMPOUND:]
synonym: "Homocystine" EXACT [KEGG COMPOUND:]
synonym: "4,4'-dithiobis(2-aminobutyric acid)" RELATED [ChEBI:]
synonym: "C8H16N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "NC(CCSSCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24612

[Term]
id: CHEBI:30065
name: thioglycolic acid
alt_id: CHEBI:26967
alt_id: CHEBI:9554
def: "A sulfur-containing carboxylic acid that has formula C2H4O2S." []
synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-mercaptoacetic acid" RELATED [ChemIDplus:]
synonym: "alpha-mercaptoacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "SULFANYLACETIC ACID" RELATED [PDBeChem:]
synonym: "Thioglykolsaeure" RELATED [ChEBI:]
synonym: "2-thioglycolic acid" RELATED [ChemIDplus:]
synonym: "Mercaptoessigsaeure" RELATED [ChEBI:]
synonym: "Merkaptoessigsaeure" RELATED [ChEBI:]
synonym: "Mercaptoethanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Mercaptoacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Thioglycolic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:30066

[Term]
id: CHEBI:47870
name: (methylthio)acetic acid
alt_id: CHEBI:8966
alt_id: CHEBI:18836
def: "A sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent." []
synonym: "methylmercaptoacetic acid" RELATED [ChEBI:]
synonym: "methylsulfenylacetic acid" RELATED [ChEBI:]
synonym: "2-methylthioacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(methylsulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Methylthio)acetic acid" EXACT [KEGG COMPOUND:]
synonym: "S-Methylthioglycolate" RELATED [KEGG COMPOUND:]
synonym: "C3H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33576
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:18071

[Term]
id: CHEBI:48619
name: thioglycolate ester
synonym: "thioglycolate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:42605
name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate
is_a: CHEBI:48618
is_a: CHEBI:48619
is_a: CHEBI:48620

[Term]
id: CHEBI:36223
name: thiomorpholinemonocarboxylic acid
synonym: "thiomorpholinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33576
is_a: CHEBI:36393
is_a: CHEBI:46978

[Term]
id: CHEBI:27626
name: 3,4-dehydrothiomorpholine-3-carboxylic acid
alt_id: CHEBI:11687
alt_id: CHEBI:1370
alt_id: CHEBI:19871
def: "A 1,4-thiazine that has formula C5H7NO2S." []
synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dehydrothiomorpholine-3-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "3,4-dehydrothiomorpholine-3-carboxylate" RELATED [ChEBI:]
synonym: "3,4-dehydro-1,4-thiomorpholine-3-carboxylate" RELATED [ChEBI:]
synonym: "C5H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "C5H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRXJCQXGAHSUJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36223
is_a: CHEBI:46976
relationship: is_conjugate_acid_of CHEBI:58517

[Term]
id: CHEBI:17195
name: thiomorpholine-3-carboxylic acid
alt_id: CHEBI:9559
def: "A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position." []
synonym: "thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-thiomorpholinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1,4-thiomorpholine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Thiomorpholine 3-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CSCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36223
relationship: is_conjugate_acid_of CHEBI:15237

[Term]
id: CHEBI:36394
name: (R)-thiomorpholine-3-carboxylic acid
def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." []
synonym: "(3R)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CSCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17195

[Term]
id: CHEBI:36395
name: (S)-thiomorpholine-3-carboxylic acid
def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." []
synonym: "(3S)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CSCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17195

[Term]
id: CHEBI:36396
name: thiomorpholine-2-carboxylic acid
def: "A thiomorpholinemonocarboxylic acid that has formula C5H9NO2S." []
synonym: "thiomorpholine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CNCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATOPRCUIYMBWLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36223

[Term]
id: CHEBI:38024
name: carboxyalkyl sulfate
synonym: "carboxyalkyl sulfates" RELATED [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:33576

[Term]
id: CHEBI:48289
name: 2-O-sulfolactic acid
def: "A carboxyalkyl sulfate that has formula C3H6O6S." []
synonym: "2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O6S" RELATED FORMULA [ChEBI:]
synonym: "CC(OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38024

[Term]
id: CHEBI:17943
name: (S)-2-O-sulfolactic acid
alt_id: CHEBI:11027
alt_id: CHEBI:18729
alt_id: CHEBI:386
def: "A 2-O-sulfolactic acid that has formula C3H6O6S." []
synonym: "(2S)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-O-sulfolactate" RELATED [ChEBI:]
synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48289
relationship: is_conjugate_acid_of CHEBI:61287

[Term]
id: CHEBI:48290
name: (R)-2-O-sulfolactic acid
def: "The (R)-enantiomer of 2-O-sulfolactic acid." []
synonym: "(2R)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O6S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48289
relationship: is_conjugate_acid_of CHEBI:58737

[Term]
id: CHEBI:38031
name: carboxyalkanesulfonic acid
synonym: "carboxyalkanesulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:33576

[Term]
id: CHEBI:32896
name: (2R)-O-phospho-3-sulfolactic acid
alt_id: CHEBI:10859
alt_id: CHEBI:1265
def: "A carboxyalkanesulfonic acid that has formula C3H7O9PS." []
synonym: "(2R)-O-phospho-3-sulfolactic acid" EXACT [UniProt:]
synonym: "(2R)-2-(phosphonooxy)-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-Phospho-3-sulfolactate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-Phosphosulfolactate" RELATED [KEGG COMPOUND:]
synonym: "C3H7O9PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CABHHUMGNFUZCZ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:15597
is_a: CHEBI:38031

[Term]
id: CHEBI:38023
name: 3-sulfolactic acid
def: "The C-sulfonato derivaive of lactic acid." []
synonym: "2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O6S" RELATED FORMULA [ChEBI:]
synonym: "OC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38031
relationship: is_conjugate_acid_of CHEBI:58683

[Term]
id: CHEBI:48291
name: (R)-3-sulfolactic acid
alt_id: CHEBI:39945
alt_id: CHEBI:38022
alt_id: CHEBI:1667
alt_id: CHEBI:16071
alt_id: CHEBI:11890
def: "The (R)-enantiomer of 3-sulfolactic acid." []
synonym: "(2R)-2-hydroxy-3-sulfopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3-SULFOLACTIC ACID" RELATED [PDBeChem:]
synonym: "(2R)-3-Sulfolactate" RELATED [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [ChEBI:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58738
is_a: CHEBI:38023

[Term]
id: CHEBI:16712
name: (S)-3-sulfolactic acid
alt_id: CHEBI:11050
alt_id: CHEBI:402
def: "A 3-sulfolactic acid that has formula C3H6O6S." []
synonym: "(2S)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O6S" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38023
relationship: is_conjugate_acid_of CHEBI:61289

[Term]
id: CHEBI:27942
name: 3-sulfomuconic acid
alt_id: CHEBI:1668
alt_id: CHEBI:20202
is_a: CHEBI:38031

[Term]
id: CHEBI:16894
name: 3-sulfopyruvic acid
alt_id: CHEBI:11891
alt_id: CHEBI:1669
alt_id: CHEBI:45736
def: "A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position." []
synonym: "beta-sulfopyruvic acid" RELATED [ChemIDplus:]
synonym: "2-oxo-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxy-2-oxoethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "3-Sulfopyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfopyruvate" RELATED [KEGG COMPOUND:]
synonym: "SULFOPYRUVATE" RELATED [PDBeChem:]
synonym: "C3H4O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38031
relationship: is_conjugate_acid_of CHEBI:57940

[Term]
id: CHEBI:50519
name: sulfoacetic acid
alt_id: CHEBI:34987
alt_id: CHEBI:49876
def: "The C-sulfo derivative of acetic acid." []
synonym: "sulfoethanoic acid" RELATED [ChemIDplus:]
synonym: "2-sulfoacetic acid" RELATED [ChemIDplus:]
synonym: "sulphoacetic acid" RELATED [ChemIDplus:]
synonym: "sulfoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfoacetate" RELATED [KEGG COMPOUND:]
synonym: "Sulfoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGGIJOLULBJGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58824
is_a: CHEBI:38031

[Term]
id: CHEBI:61992
name: sulfoacetyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid." []
synonym: "sulfoacetyl-coenzyme-A" RELATED [MetaCyc:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H38N7O20P3S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFBBBBRKKCUFRH-GRFIIANRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:61994

[Term]
id: CHEBI:21260
name: cysteic acid
synonym: "NC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37793
is_a: CHEBI:38031

[Term]
id: CHEBI:17285
name: L-cysteic acid
alt_id: CHEBI:44466
alt_id: CHEBI:44590
alt_id: CHEBI:44708
alt_id: CHEBI:6206
alt_id: CHEBI:13094
alt_id: CHEBI:44513
def: "The L-enantiomer of cysteic acid." []
synonym: "L-cysteic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfopropanoic acid" RELATED [IUPAC:]
synonym: "3-sulfo-L-alanine" RELATED [PDBeChem:]
synonym: "CYSTEINESULFONIC ACID" RELATED [PDBeChem:]
synonym: "L-Cysteate" RELATED [KEGG COMPOUND:]
synonym: "3-Sulfoalanine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-sulfopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Cysteic acid" EXACT [KEGG COMPOUND:]
synonym: "L-cysteic acid" EXACT [UniProt:]
synonym: "C3H7NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21260
is_a: CHEBI:37793
relationship: is_conjugate_acid_of CHEBI:58090

[Term]
id: CHEBI:36397
name: thiomorpholine-3,5-dicarboxylic acid
def: "A thiomorpholine that has formula C6H9NO4S." []
synonym: "1,4-thiomorpholine-3,5-dicarboxylic acid" RELATED [ChemIDplus:]
synonym: "thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CSCC(N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33576
is_a: CHEBI:36393
is_a: CHEBI:35692

[Term]
id: CHEBI:36398
name: (3R,5S)-thiomorpholine-3,5-dicarboxylic acid
def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." []
synonym: "(3R,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36397

[Term]
id: CHEBI:36399
name: (3S,5S)-thiomorpholine-3,5-dicarboxylic acid
def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." []
synonym: "(3S,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36397

[Term]
id: CHEBI:36400
name: (3R,5R)-thiomorpholine-3,5-dicarboxylic acid
def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." []
synonym: "(3R,5R)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36397

[Term]
id: CHEBI:18091
name: asparagusic acid
alt_id: CHEBI:2876
alt_id: CHEBI:22657
def: "A dithiolanecarboxylic acid that has formula C4H6O2S2." []
synonym: "1,2-dithiolane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "asparagusic acid" EXACT [ChemIDplus:]
synonym: "Asparagusate" RELATED [KEGG COMPOUND:]
synonym: "C4H6O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38226
relationship: is_conjugate_acid_of CHEBI:13862
is_a: CHEBI:33576
is_a: CHEBI:38336
is_a: CHEBI:39192

[Term]
id: CHEBI:47871
name: mercaptopropanoic acid
synonym: "sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercaptopropionic acid" RELATED [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33576

[Term]
id: CHEBI:44111
name: 3-mercaptopropanoic acid
def: "A mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "3-thiopropanoic acid" RELATED [ChemIDplus:]
synonym: "beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3MPA" RELATED [ChemIDplus:]
synonym: "3-thiolpropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-thiohydracrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "BETA-MERCAPTOPROPIONIC ACID" RELATED [PDBeChem:]
synonym: "3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercaptopropionic acid" RELATED [ChemIDplus:]
synonym: "3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-thiopropionic acid" RELATED [ChemIDplus:]
synonym: "beta-thiopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-mercaptoethanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47871

[Term]
id: CHEBI:47872
name: 2-mercaptopropanoic acid
def: "A mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-thiolpropionic acid" RELATED [ChemIDplus:]
synonym: "2-thiolactic acid" RELATED [ChemIDplus:]
synonym: "thiolactic acid" RELATED [ChemIDplus:]
synonym: "alpha-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-mercaptopropanoic acid" EXACT [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "CC(S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47871

[Term]
id: CHEBI:47873
name: (S)-2-mercaptopropanoic acid
def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "(2S)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-mercaptopropanoic acid" RELATED [ChEBI:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47872

[Term]
id: CHEBI:47874
name: (R)-2-mercaptopropanoic acid
def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "(2R)-2-mercaptopropanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47872

[Term]
id: CHEBI:1665
name: 3-sulfinylpyruvic acid
def: "A pyruvic acid compound having a 3-sulfinyl substituent." []
synonym: "3-Sulfinylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-Sulfinopyruvate" RELATED [KEGG COMPOUND:]
synonym: "2-oxo-3-sulfinopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CS(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXYLQEMXCAAMOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33576
is_a: CHEBI:37783
is_a: CHEBI:35910

[Term]
id: CHEBI:59643
name: thia fatty acid
def: "Any fatty acid having at least one of the chain methylene groups replaced by sulfur. Members of this group are believed to have important pharmacological (antioxidant and antiatherosclerosis) properties." []
synonym: "thia fatty acids" RELATED [ChEBI:]
synonym: "sulfur-containing fatty acid" RELATED [ChEBI:]
synonym: "sulfur-containing fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:59848

[Term]
id: CHEBI:1438
name: 3-(methylthio)propionic acid
def: "A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis." []
synonym: "3-(methylsulfanyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Methylthio)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-methylthiopropanoic acid" RELATED [ChEBI:]
synonym: "C4H8O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:49016
is_a: CHEBI:59643

[Term]
id: CHEBI:16494
name: lipoic acid
alt_id: CHEBI:25058
alt_id: CHEBI:146958
alt_id: CHEBI:6492
def: "A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position." []
synonym: "liponic acid" RELATED [ChEBI:]
synonym: "Thioctansaeure" RELATED [ChEBI:]
synonym: "Biletan" RELATED [ChemIDplus:]
synonym: "Acetate-replacing factor" RELATED [ChemIDplus:]
synonym: "6-thioctic acid" RELATED [ChEBI:]
synonym: "6-thiotic acid" RELATED [ChEBI:]
synonym: "alpha-Liponsaeure" RELATED [ChemIDplus:]
synonym: "5-(dithiolan-3-yl)valeric acid" RELATED [ChEBI:]
synonym: "1,2-dithiolane-3-valeric acid" RELATED [ChEBI:]
synonym: "1,2-dithiolane-3-pentanoic acid" RELATED [ChEBI:]
synonym: "5-[3-(1,2-dithiolanyl)]pentanoic acid" RELATED [ChEBI:]
synonym: "Thioctsaeure" RELATED [ChEBI:]
synonym: "alpha-lipoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Thioktsaeure" RELATED [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)valeric acid" RELATED [ChEBI:]
synonym: "6,8-thiotic acid" RELATED [ChEBI:]
synonym: "6,8-thioctic acid" RELATED [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-lipoic acid" RELATED [ChEBI:]
synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30313
is_a: CHEBI:39192
is_a: CHEBI:48847
is_a: CHEBI:59643

[Term]
id: CHEBI:30314
name: (R)-lipoic acid
def: "The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties." []
synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-alpha-Lipoic acid" RELATED [ChemIDplus:]
synonym: "(R)-6,8-thioctic acid" RELATED [ChEBI:]
synonym: "Lipoic acid" RELATED [KEGG COMPOUND:]
synonym: "Thioctic acid d-form" RELATED [ChemIDplus:]
synonym: "(R)-1,2-Dithiolane-3-pentanoic acid" RELATED [ChemIDplus:]
synonym: "Thioctic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-1,2-dithiolane-3-valeric acid" RELATED [ChEBI:]
synonym: "RLA" RELATED [ChEBI:]
synonym: "(R)-(+)-lipoic acid" RELATED [ChEBI:]
synonym: "R-LA" RELATED [ChEBI:]
synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:]
synonym: "OC(=O)CCCC[C@@H]1CCSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16494
is_a: CHEBI:39192
is_a: CHEBI:48847
is_a: CHEBI:59643

[Term]
id: CHEBI:38232
name: (R)-lipoyl group
synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25064

[Term]
id: CHEBI:43796
name: (S)-lipoic acid
alt_id: CHEBI:30315
alt_id: CHEBI:43790
def: "The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems." []
synonym: "L-6-thioctic acid" RELATED [ChEBI:]
synonym: "(S)-alpha-lipoic acid" RELATED [ChEBI:]
synonym: "S-LA" RELATED [ChEBI:]
synonym: "L-1,2-dithiolane 3-valeric acid" RELATED [ChEBI:]
synonym: "L-6,8-thioctic acid" RELATED [ChEBI:]
synonym: "SLA" RELATED [ChEBI:]
synonym: "thioctic acid l-form" RELATED [ChemIDplus:]
synonym: "(S)-1,2-dithiolane-3-pentanoic acid" RELATED [ChemIDplus:]
synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-lipoic acid" RELATED [ChEBI:]
synonym: "LIPOIC ACID" RELATED [PDBeChem:]
synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@H]1CCSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16494
is_a: CHEBI:48847
is_a: CHEBI:59643
is_a: CHEBI:39192

[Term]
id: CHEBI:38233
name: (S)-lipoyl group
synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25064

[Term]
id: CHEBI:25064
name: lipoyl group
def: "A univalent carboacyl group that is derived from 5-(1,2-dithiolan-3-yl)pentanoic acid." []
synonym: "1,2-dithiolane-3-pentanoyl group" RELATED [ChEBI:]
synonym: "lipoyl group" EXACT [UniProt:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
is_a: CHEBI:24027

[Term]
id: CHEBI:55451
name: lipoyl-AMP
def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups." []
synonym: "Lipoyl-AMP" EXACT [ChEBI:]
synonym: "5'-O-[{[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H26N5O8PS2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWEGOCJRZOKSOE-NLJBGGCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:58923
is_a: CHEBI:39192
is_a: CHEBI:59643
is_a: CHEBI:48847

[Term]
id: CHEBI:59913
name: thio-fatty acid
def: "Any fatty acid having at least one SH substituent." []
synonym: "mercapto-fatty acids" RELATED [ChEBI:]
synonym: "thio-fatty acids" RELATED [ChEBI:]
synonym: "mercapto-fatty acid" RELATED [ChEBI:]
synonym: "sulfanyl fatty acids" RELATED [ChEBI:]
synonym: "sulfanyl fatty acid" RELATED [ChEBI:]
is_a: CHEBI:35366
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:59914

[Term]
id: CHEBI:18047
name: dihydrolipoic acid
alt_id: CHEBI:4569
alt_id: CHEBI:23752
def: "The reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects." []
synonym: "dihydro-alpha-lipoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydro-lipoic acid" RELATED [ChEBI:]
synonym: "6,8-Dihydrothioctic acid" RELATED [ChemIDplus:]
synonym: "6,8-dimercaptooctanoic acid" RELATED [ChemIDplus:]
synonym: "DHLA" RELATED [ChEBI:]
synonym: "6,8-dimercapto-octanoic acid" RELATED [ChEBI:]
synonym: "6,8-bis-sulfanyloctanoic acid" RELATED [ChEBI:]
synonym: "Dihydrolipoic acid" EXACT [KEGG COMPOUND:]
synonym: "Dihydrothioctic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H16O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59913
relationship: is_conjugate_acid_of CHEBI:30316

[Term]
id: CHEBI:45230
name: (R)-dihydrolipoic acid
alt_id: CHEBI:45226
alt_id: CHEBI:30317
def: "The (R)-enantiomer and bioactive form of dihydrolipoic acid." []
synonym: "(R)-DHLA" RELATED [ChEBI:]
synonym: "RDHLA" RELATED [ChEBI:]
synonym: "(R)-6,8-Dihydrothioctic acid" RELATED [ChEBI:]
synonym: "(6R)-6,8-dihydrothioctic acid" RELATED [ChEBI:]
synonym: "(6R)-DHLA" RELATED [ChEBI:]
synonym: "DIHYDROLIPOIC ACID" RELATED [PDBeChem:]
synonym: "(6R)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:]
synonym: "(6R)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18047

[Term]
id: CHEBI:30319
name: (R)-dihydrolipoyl group
synonym: "(6R)-6,8-dimercaptooctanoyl" RELATED [IUPAC:]
synonym: "(6R)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrolipoyl group" RELATED [IUBMB:]
synonym: "(R)-6,8-disulfanyloctanoyl" RELATED [IUBMB:]
synonym: "C8H15OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50488

[Term]
id: CHEBI:30318
name: (S)-dihydrolipoic acid
def: "The (S)-enantiomer of dihydrolipoic acid." []
synonym: "(6S)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-DHLA" RELATED [ChEBI:]
synonym: "(S)-6,8-dihydrothioctic acid" RELATED [ChEBI:]
synonym: "(6S)-6,8-dihydrothioctic acid" RELATED [ChEBI:]
synonym: "(6S)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:]
synonym: "(6S)-DHLA" RELATED [ChEBI:]
synonym: "SDHLA" RELATED [ChEBI:]
synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@H](S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18047

[Term]
id: CHEBI:50489
name: (S)-dihydrolipoyl group
synonym: "(6S)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-6,8-dimercaptooctanoyl" RELATED [IUPAC:]
synonym: "C8H15OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50488

[Term]
id: CHEBI:17919
name: 3-mercapto-2-mercaptomethylpropanoic acid
alt_id: CHEBI:11846
alt_id: CHEBI:1571
alt_id: CHEBI:20101
def: "A sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons." []
synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercapto-2-mercaptomethylpropanoic acid" EXACT [UniProt:]
synonym: "3-Mercapto-2-mercaptomethylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(CS)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58322
is_a: CHEBI:23853
is_a: CHEBI:33576

[Term]
id: CHEBI:33720
name: carbohydrate acid
synonym: "carbohydrate acids" RELATED [ChEBI:]
synonym: "carbohydrate acid" EXACT [ChEBI:]
is_a: CHEBI:33575
is_a: CHEBI:63299

[Term]
id: CHEBI:33507
name: diketoaldonic acid
def: "Dioxo carboxylic acids formally derived from aldoses by replacement of two secondary CHOH groups by carbonyl groups." []
synonym: "diketoaldonic acid" EXACT [ChEBI:]
synonym: "diketoaldonic acids" RELATED [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:35381

[Term]
id: CHEBI:18281
name: 2,5-didehydro-D-gluconic acid
alt_id: CHEBI:1070
alt_id: CHEBI:19378
def: "A diketoaldonic acid that has formula C6H8O7." []
synonym: "D-threo-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diketo-D-gluconic acid" RELATED [ChEBI:]
synonym: "2,5-Dioxo-D-gluconic acid" RELATED [ChemIDplus:]
synonym: "D-threo-2,5-Hexodiulosonic acid" RELATED [ChEBI:]
synonym: "2,5-Diketogluconic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXMWXENJQAINCC-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33507
relationship: is_conjugate_acid_of CHEBI:11449

[Term]
id: CHEBI:62323
name: 3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid
def: "The diketoaldonic acid that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group." []
synonym: "3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-7-dehydro-8,9-deoxy-8,9-dinorneuraminic acid" RELATED [ChEBI:]
synonym: "N-acetyl-7-dehydro-8,9-dinorneuraminic acid" RELATED [ChEBI:]
synonym: "C9H13NO7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h3,5-7,13,16H,2H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGEQHCHOUZXRSA-CRNPJGAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33507

[Term]
id: CHEBI:24963
name: ketoaldonic acid
def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." []
synonym: "ketoaldonic acid" EXACT [ChEBI:]
synonym: "ketoaldonic acids" RELATED [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:35381

[Term]
id: CHEBI:27469
name: 2-dehydro-D-gluconic acid
alt_id: CHEBI:1180
alt_id: CHEBI:19669
def: "A ketoaldonic acid that has formula C6H10O7." []
synonym: "D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ketogluconic acid" RELATED [ChEBI:]
synonym: "2-Oxogluconic acid" RELATED [ChemIDplus:]
synonym: "2-Keto-D-gluconic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16808
is_a: CHEBI:24963

[Term]
id: CHEBI:15925
name: 2-dehydro-3-deoxy-6-phospho-D-gluconic acid
alt_id: CHEBI:12227
alt_id: CHEBI:11543
alt_id: CHEBI:1051
alt_id: CHEBI:19522
alt_id: CHEBI:11551
def: "The 5-phospho derivative of 2-dehydro-D-gluconic acid." []
synonym: "Kdpg intermediate" RELATED [ChemIDplus:]
synonym: "3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate" RELATED [ChemIDplus:]
synonym: "2-Keto-3-deoxy-6-phosphogluconate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "6-Phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "6-phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [ChEBI:]
synonym: "2-keto-3-deoxy-6-phosphogluconate" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24962
relationship: is_conjugate_acid_of CHEBI:57569

[Term]
id: CHEBI:27583
name: 2-dehydro-D-glucono-1,5-lactone
alt_id: CHEBI:1067
alt_id: CHEBI:19540
is_a: CHEBI:37427

[Term]
id: CHEBI:2229
name: 6-phospho-2-dehydro-D-gluconic acid
def: "A ketoaldonic acid phosphate that has formula C6H11O10P." []
synonym: "6-Phospho-2-dehydro-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "6-O-phosphono-D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-fructosonic acid" RELATED [ChEBI:]
synonym: "2-Dehydro-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24962
relationship: is_conjugate_acid_of CHEBI:15865

[Term]
id: CHEBI:22652
name: ascorbic acid
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:22651

[Term]
id: CHEBI:2869
name: ascorbic acid 2-sulfate
is_a: CHEBI:24589

[Term]
id: CHEBI:17242
name: dehydroascorbic acid
alt_id: CHEBI:4358
alt_id: CHEBI:23592
alt_id: CHEBI:14108
def: "A tetrahydrofuranone that has formula C6H6O6." []
synonym: "5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydroascorbic acid" EXACT [KEGG COMPOUND:]
synonym: "Dehydroascorbate" RELATED [KEGG COMPOUND:]
synonym: "dehydroascorbates" RELATED [ChEBI:]
synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)C1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBJKKFFYIZUCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47016
relationship: is_conjugate_acid_of CHEBI:58070

[Term]
id: CHEBI:27956
name: L-dehydroascorbic acid
alt_id: CHEBI:21279
alt_id: CHEBI:6210
alt_id: CHEBI:21280
def: "A dehydroascorbic acid having the L-configuration." []
synonym: "dehydroascorbic acid" RELATED [ChemIDplus:]
synonym: "oxidized vitamin C" RELATED [ChemIDplus:]
synonym: "DHAA" RELATED [ChemIDplus:]
synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "oxidized ascorbic acid" RELATED [ChemIDplus:]
synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [ChemIDplus:]
synonym: "dehydro-L-ascorbic acid" RELATED [ChemIDplus:]
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Dehydroascorbate" RELATED [KEGG COMPOUND:]
synonym: "L-Dehydroascorbic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBJKKFFYIZUCET-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58539
is_a: CHEBI:17242

[Term]
id: CHEBI:29073
name: L-ascorbic acid
alt_id: CHEBI:43473
alt_id: CHEBI:40892
alt_id: CHEBI:21240
alt_id: CHEBI:2868
def: "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate." []
synonym: "Ascorbinsaeure" RELATED [ChEBI:]
synonym: "Ascorbicap" RELATED [KEGG DRUG:]
synonym: "acide ascorbique" RELATED INN [ChemIDplus:]
synonym: "acido ascorbico" RELATED INN [ChemIDplus:]
synonym: "acidum ascorbicum" RELATED INN [ChemIDplus:]
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ascorbic acid" RELATED INN [KEGG DRUG:]
synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ascoltin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "L-(+)-ascorbic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acidum ascorbinicum" RELATED [ChemIDplus:]
synonym: "ASCORBIC ACID" RELATED [PDBeChem:]
synonym: "Ascorbic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Ascorbic acid" EXACT [KEGG COMPOUND:]
synonym: "Vitamin C" RELATED [KEGG COMPOUND:]
synonym: "L-Ascorbate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:38290
is_a: CHEBI:22652

[Term]
id: CHEBI:59753
name: 1,12-di-L-ascorbyl dodecanedioate
def: "A diester that has formula C24H34O14." []
synonym: "1,12-diascorbyl dodecanedioate" RELATED [ChEBI:]
synonym: "bis{(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl} dodecanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "BOLA12" RELATED [ChEBI:]
synonym: "C24H34O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWKHXZXIDRXHAT-HCIHMXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51307

[Term]
id: CHEBI:61701
name: L-ascorbic acid 6-phosphate
def: "An aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid." []
synonym: "6-O-phospho-L-threo-hex-2-eno-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ascorbic acid phosphate ester" RELATED [ChEBI:]
synonym: "(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ascorbyl phosphate" RELATED [ChEBI:]
synonym: "C6H9O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIENGQUGHPTFGC-JLAZNSOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37429
relationship: is_conjugate_acid_of CHEBI:61698

[Term]
id: CHEBI:51384
name: D-ascorbic acid
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "D-lyxoascorbic acid" RELATED [ChEBI:]
synonym: "D-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xyloascorbic acid" RELATED [ChEBI:]
synonym: "D-threo-hex-2-enoic acid gamma-lactone" RELATED [ChEBI:]
synonym: "(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-MVHIGOERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22652

[Term]
id: CHEBI:51438
name: D-isoascorbic acid
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "Araboascorbic acid" RELATED [ChemIDplus:]
synonym: "Isoascorbic acid" RELATED [ChemIDplus:]
synonym: "D-erythro-hex-2-enonic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "D-Erythorbic acid" RELATED [ChemIDplus:]
synonym: "(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythorbic acid" RELATED [ChemIDplus:]
synonym: "D-Araboascorbic acid" RELATED [ChemIDplus:]
synonym: "D-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isovitamin C" RELATED [ChemIDplus:]
synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-DUZGATOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22652

[Term]
id: CHEBI:51440
name: L-isoascorbic acid
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "L-araboascorbic acid" RELATED [ChEBI:]
synonym: "(5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Isoascorbinsaeure" RELATED [ChEBI:]
synonym: "L-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-VHUNDSFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22652

[Term]
id: CHEBI:18104
name: 2-dehydro-3-deoxy-D-fuconic acid
alt_id: CHEBI:1055
alt_id: CHEBI:19526
alt_id: CHEBI:11546
def: "A ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position." []
synonym: "3,6-dideoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-fuconate" RELATED [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [UniProt:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
is_a: CHEBI:33756
relationship: is_conjugate_acid_of CHEBI:58378

[Term]
id: CHEBI:16950
name: 2-dehydro-3-deoxy-L-fuconic acid
alt_id: CHEBI:1062
alt_id: CHEBI:19535
def: "A fuconic acid that has formula C6H10O5." []
synonym: "3,6-dideoxy-L-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:37448
is_a: CHEBI:33756

[Term]
id: CHEBI:17028
name: 2-dehydro-3-deoxy-D-galactonic acid
alt_id: CHEBI:11547
alt_id: CHEBI:19527
alt_id: CHEBI:1056
def: "The 2-dehydro-3-deoxy derivative of D-galactonic acid." []
synonym: "3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-galactonate" RELATED [ChEBI:]
synonym: "2-Dehydro-3-deoxy-D-galactonate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33777
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:57989

[Term]
id: CHEBI:19543
name: 2-dehydro-L-idonic acid
def: "A ketoaldonic acid that has formula C6H10O7." []
synonym: "3-keto-L-Gulonic acid" RELATED [ChemIDplus:]
synonym: "L-sorbosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylo-hex-2-ulosonic acid" RELATED [IUPAC:]
synonym: "2-Oxo-l-gulonic acid" RELATED [ChemIDplus:]
synonym: "L-xylo-2-Hexulosonic acid" RELATED [ChemIDplus:]
synonym: "2-Keto-L-gulonic acid" RELATED [ChemIDplus:]
synonym: "L-Xylohexulosonic acid" RELATED [ChemIDplus:]
synonym: "C6H10O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:36602

[Term]
id: CHEBI:18078
name: 2-dehydro-3-deoxy-L-rhamnonic acid
alt_id: CHEBI:19537
alt_id: CHEBI:11558
alt_id: CHEBI:1064
def: "A rhamnonic acid lacking the 3-hydroxy group and having a keto group at the 2-position and L-configuration." []
synonym: "2-dehydro-3,6-dideoxy-L-mannonate" RELATED [ChEBI:]
synonym: "3,6-dideoxy-L-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-L-rhamnonate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33781
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:58371

[Term]
id: CHEBI:17647
name: 2-dehydro-3-deoxy-L-arabinonic acid
alt_id: CHEBI:1061
alt_id: CHEBI:19533
def: "An arabinonic acid that has formula C5H8O5." []
synonym: "3-deoxy-L-pent-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-L-pentonic acid" RELATED [ChEBI:]
synonym: "2-Dehydro-3-deoxy-L-pentonate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-L-arabinonate" RELATED [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-L-arabinonic acid" EXACT [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:35173
is_a: CHEBI:33843
is_a: CHEBI:35910

[Term]
id: CHEBI:17426
name: 5-dehydro-D-gluconic acid
alt_id: CHEBI:20564
alt_id: CHEBI:12121
alt_id: CHEBI:12120
alt_id: CHEBI:2051
def: "A gluconic acid that has formula C6H10O7." []
synonym: "D-xylo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-dehydro-D-gluconate" RELATED [ChEBI:]
synonym: "5-Dehydro-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "5-Dehydrogluconate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-MROZADKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:58143

[Term]
id: CHEBI:16622
name: 3-dehydro-2-deoxy-D-gluconic acid
alt_id: CHEBI:11774
alt_id: CHEBI:1481
alt_id: CHEBI:19990
def: "The 3-dehydro-2-deoxy derivative of D-gluconic acid." []
synonym: "2-deoxy-D-erythro-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-2-deoxy-D-gluconic acid" EXACT [UniProt:]
synonym: "3-Dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "3-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNLFCQPCBQQMHK-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:57839

[Term]
id: CHEBI:17032
name: 2-dehydro-3-deoxy-D-gluconic acid
alt_id: CHEBI:11550
alt_id: CHEBI:19530
alt_id: CHEBI:1059
def: "The 2-dehydro-3-deoxy derivative of D-gluconic acid." []
synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:]
synonym: "2-Dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:57990

[Term]
id: CHEBI:16142
name: 3-dehydro-L-gulonic acid
alt_id: CHEBI:1482
alt_id: CHEBI:11777
alt_id: CHEBI:19992
def: "A derivative of L-gulonic acid having a keto group at the 3-position." []
synonym: "L-xylo-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dehydro-L-gulonate" RELATED [KEGG COMPOUND:]
synonym: "3-dehydro-L-gulonic acid" EXACT [UniProt:]
synonym: "3-dehydro-L-gulonate" RELATED [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33840
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:57655

[Term]
id: CHEBI:49039
name: 3-dehydro-L-gulonic acid 6-phosphate
def: "A ketoaldonic acid that has formula C6H11O10P." []
synonym: "3-dehydro-L-gulonic acid 6-phosphate" EXACT [UniProt:]
synonym: "6-O-phosphono-L-xylo-hex-3-ulosonic acid" RELATED [IUPAC:]
synonym: "L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dehydro-L-gulonate 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDUIIKXSXFDPEC-LWKDLAHASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58774
is_a: CHEBI:24963

[Term]
id: CHEBI:25508
name: neuraminic acids
is_a: CHEBI:24963
is_a: CHEBI:28963
relationship: is_conjugate_acid_of CHEBI:25506

[Term]
id: CHEBI:26667
name: sialic acid
def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." []
synonym: "Sialsaeure" RELATED [ChEBI:]
synonym: "sialic acids" RELATED [ChEBI:]
synonym: "acide sialique" RELATED [ChEBI:]
synonym: "Sialsaeuren" RELATED [ChEBI:]
synonym: "acides sialique" RELATED [ChEBI:]
is_a: CHEBI:25508
relationship: is_conjugate_acid_of CHEBI:62944

[Term]
id: CHEBI:16498
name: N-acylneuraminic acid
alt_id: CHEBI:21664
alt_id: CHEBI:12485
alt_id: CHEBI:7240
def: "Any neuraminic acid carrying an N-acyl substituent." []
synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acylneuraminic acids" RELATED [ChEBI:]
synonym: "N-Acylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "C10H16NO9R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60073
is_a: CHEBI:26667

[Term]
id: CHEBI:62084
name: N-glycolyl-beta-neuraminic acid
def: "An N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre." []
synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neu5Gc" RELATED [ChEBI:]
synonym: "NGNA" RELATED [ChemIDplus:]
synonym: "GcNeu" RELATED [ChemIDplus:]
synonym: "NeuGc" RELATED [ChEBI:]
synonym: "N-glycoloylneuraminic acid" RELATED [ChEBI:]
synonym: "N-Glycolylneuraminic acid" RELATED [ChemIDplus:]
synonym: "C11H19NO10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDJKUWYYUZCUJX-AJKRCSPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16498

[Term]
id: CHEBI:62269
name: N-glycoloyl-alpha-neuraminic acid
def: "An N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre." []
synonym: "Neu5Gcalpha" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19NO10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDJKUWYYUZCUJX-VTERZIIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16498

[Term]
id: CHEBI:21622
name: N-acetylneuraminic acids
is_a: CHEBI:16498

[Term]
id: CHEBI:28695
name: N-acetyl-2,7-anhydro-alpha-neuraminic acid
alt_id: CHEBI:960
alt_id: CHEBI:19406
alt_id: CHEBI:45584
def: "A N-acetylneuraminic acid that has formula C11H17NO8." []
synonym: "5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" RELATED [IUPAC:]
synonym: "2,7-Anhydro-alpha-N-acetylneuraminic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCMJSVDTRDLWJE-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22558
is_a: CHEBI:21622

[Term]
id: CHEBI:28062
name: 2-deoxy-2,3-dehydro-N-acetylneuraminic acid
alt_id: CHEBI:19548
alt_id: CHEBI:1073
def: "A N-acetylneuraminic acid that has formula C11H17NO8." []
synonym: "5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JINJZWSZQKHCIP-UFGQHTETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21622

[Term]
id: CHEBI:17012
name: N-acetylneuraminic acid
alt_id: CHEBI:21620
alt_id: CHEBI:7214
def: "An N-acylneuraminic acid where the N-acyl group is specified as acetyl." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide aceneuramique" RELATED INN [ChemIDplus:]
synonym: "aceneuramic acid" RELATED INN [ChemIDplus:]
synonym: "acido aceneuramico" RELATED INN [ChemIDplus:]
synonym: "NeuAc" RELATED [ChEBI:]
synonym: "acidium aceneuramicum" RELATED INN [ChemIDplus:]
synonym: "O-sialic acid" RELATED [MetaCyc:]
synonym: "Aceneuramic acid" RELATED [ChemIDplus:]
synonym: "Neu5Ac" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylneuraminic acid" EXACT [KEGG COMPOUND:]
synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35418
is_a: CHEBI:21622

[Term]
id: CHEBI:45744
name: N-acetyl-beta-neuraminic acid
def: "The beta-anomer of N-acetylneuraminic acid." []
synonym: "beta-Neu5Ac" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [PDBeChem:]
synonym: "C11H19NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17012
relationship: is_conjugate_acid_of CHEBI:58705

[Term]
id: CHEBI:16556
name: CMP-N-acetyl-beta-neuraminic acid
alt_id: CHEBI:13279
alt_id: CHEBI:59434
alt_id: CHEBI:20875
alt_id: CHEBI:3278
alt_id: CHEBI:13276
alt_id: CHEBI:44441
def: "A nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains" []
synonym: "CMP-sialic acid" RELATED [ChEBI:]
synonym: "cytidine monophosphate N-acetylneuraminic acid" RELATED [ChemIDplus:]
synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMP-beta-Neu5Ac" RELATED [IUPAC:]
synonym: "CMP-N-acetylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID" RELATED [PDBeChem:]
synonym: "C20H31N4O16P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57812
is_a: CHEBI:16788

[Term]
id: CHEBI:49026
name: N-acetyl-alpha-neuraminic acid
alt_id: CHEBI:49025
alt_id: CHEBI:45493
def: "A N-acetylneuraminic acid that has formula C11H19NO9." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac" RELATED [ChEBI:]
synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" RELATED [PDBeChem:]
synonym: "O-SIALIC ACID" RELATED [PDBeChem:]
synonym: "C11H19NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58770
is_a: CHEBI:17012

[Term]
id: CHEBI:61818
name: N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine
def: "An amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-alpha-D-galactopyranose residues in (alpha-2->6) linkage." []
synonym: "NeuAc(alpha->6)GalNAc(alpha-OH)" RELATED [ChEBI:]
synonym: "(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "sialosyl-Tn saccharide" RELATED [ChEBI:]
synonym: "2-(acetylamino)-6-O-{(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "sialosyl-Tn antigen saccharide" RELATED [ChEBI:]
synonym: "C19H32N2O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZOGCRVBCLRHQJ-WHWAGLCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:22480

[Term]
id: CHEBI:62290
name: ethyl N-acetylneuraminate
def: "The carboxylic ester that is the ethyl ester of N-acetylneuraminic acid." []
synonym: "ethyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H23NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23NO9/c1-3-22-12(20)13(21)4-7(17)9(14-6(2)16)11(23-13)10(19)8(18)5-15/h7-11,15,17-19,21H,3-5H2,1-2H3,(H,14,16)/t7-,8+,9+,10+,11+,13?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUPUCDUZUNSEOP-CHNADMEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:62288
name: N-acetylneuraminamide
def: "The monocarboxylic acid amide formed from N-acetylneuraminic acid." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKSULYZGXFBQIQ-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:62289
name: N-acetyl-beta-neuraminamide
def: "N-Acetylneuraminamide with beta-configuration at the anomeric centre." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKSULYZGXFBQIQ-PFQGKNLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62288

[Term]
id: CHEBI:62291
name: N-acetylneuraminol
def: "The primary alcohol formed by reduction of N-acetylneuraminic acid." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H21NO8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCTQKFZGKNWDGS-JSHWJANJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:62301
name: N-acetyl-beta-neuraminol
def: "N-Acetylneuraminol with beta-configuration at the anomeric centre." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H21NO8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCTQKFZGKNWDGS-KEWAQLPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62291

[Term]
id: CHEBI:62303
name: methyl N-acetylneuraminate
def: "The carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid." []
synonym: "methyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21NO9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OC)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKZQMWNJESHHSA-PQYSTZNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37696

[Term]
id: CHEBI:62322
name: 5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid
def: "The ketoaldonic acid that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9." []
synonym: "5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-8,9-dinorneuraminic acid" RELATED [ChEBI:]
synonym: "N-acetyl-8,9-deoxy-8,9-dinorneuraminic acid" RELATED [ChEBI:]
synonym: "C9H15NO7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CO)OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h5-7,11,13,16H,2-3H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOYHUNWCVBZVQT-CRNPJGAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963

[Term]
id: CHEBI:21652
name: N-acyl-O-acetylneuraminic acid
synonym: "N-acyl-O-acetylneuraminic acid" EXACT [ChEBI:]
synonym: "N-acyl-O-acetylneuraminic acids" RELATED [ChEBI:]
is_a: CHEBI:26667

[Term]
id: CHEBI:21569
name: N-acetyl-O-acetylneuraminic acid
synonym: "N-acetyl-O-acetylneuraminic acids" RELATED [ChEBI:]
is_a: CHEBI:21652

[Term]
id: CHEBI:32844
name: N-acetyl-4-O-acetylneuraminic acid
alt_id: CHEBI:7106
alt_id: CHEBI:21496
def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." []
synonym: "4-O-acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:]
synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVBIMVQYUKOENY-XAGGSGLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21569
relationship: is_conjugate_acid_of CHEBI:29006

[Term]
id: CHEBI:21498
name: N-acetyl-7-O-acetylneuraminic acid
def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." []
synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10?,11+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUOKWMWKFGDUDQ-ZXQYLZRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21569
relationship: is_conjugate_acid_of CHEBI:28944

[Term]
id: CHEBI:21500
name: N-acetyl-9-O-acetylneuraminic acid
def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." []
synonym: "9-O-Acetylsialic acid" RELATED [ChemIDplus:]
synonym: "9-O-Acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:]
synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Anana" RELATED [ChemIDplus:]
synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYWZBRWKDRMPAS-GRRZBWEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21569
relationship: is_conjugate_acid_of CHEBI:28999

[Term]
id: CHEBI:32960
name: alpha-sialoyl group
def: "The acyl group derived from any of the sialic acids in the alpha configuration by removing the hydroxy group from the carboxy group." []
is_a: CHEBI:27207

[Term]
id: CHEBI:32961
name: beta-sialoyl group
def: "The acyl group derived from any of the sialic acids in the beta configuration by removing the hydroxy group from the carboxy group." []
is_a: CHEBI:27207

[Term]
id: CHEBI:49018
name: neuraminic acid
is_a: CHEBI:25508

[Term]
id: CHEBI:27851
name: keto-neuraminic acid
alt_id: CHEBI:25507
def: "A neuraminic acid that has formula C9H17NO8." []
synonym: "(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO8" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQINXKOTJQCISL-GRCPKETISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25505
is_a: CHEBI:49018

[Term]
id: CHEBI:28879
name: 9-O-acetylneuraminic acid
alt_id: CHEBI:21939
alt_id: CHEBI:7672
def: "The acetate ester of the primary hydroxy group of neuraminic acid." []
synonym: "9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Acetylated sialic acid" RELATED [KEGG COMPOUND:]
synonym: "O-Acetylneuraminic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJOZNDRNJJZHPZ-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
is_a: CHEBI:25508

[Term]
id: CHEBI:7539
name: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid
def: "A neuraminic acid that has formula C9H17NO8." []
synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:]
synonym: "Neuraminic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-QBTAGHCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49018

[Term]
id: CHEBI:49022
name: beta-neuraminic acid
def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." []
synonym: "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7539

[Term]
id: CHEBI:49024
name: alpha-neuraminic acid
def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." []
synonym: "5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-LSRLBZCKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7539

[Term]
id: CHEBI:27972
name: 2-deoxy-D-gluc-5-ulosonic acid
alt_id: CHEBI:19550
alt_id: CHEBI:1074
def: "A ketoaldonic acid that has formula C6H10O6." []
synonym: "2-deoxy-5-keto-D-gluconic acid" RELATED [UniProt:]
synonym: "5-dehydro-2-deoxy-D-gluconic acid" RELATED [ChEBI:]
synonym: "2-deoxy-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DKH" RELATED [KEGG COMPOUND:]
synonym: "2-Deoxy-5-keto-D-gluconic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCYNJPYWOSFBAT-CVYQJGLWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963

[Term]
id: CHEBI:16943
name: 3-dehydro-L-threonic acid
alt_id: CHEBI:19993
alt_id: CHEBI:1483
alt_id: CHEBI:11778
def: "The 3-dehydro derivative of L-threonic acid." []
synonym: "(2R)-2,4-dihydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-L-threonate" RELATED [ChEBI:]
synonym: "3-Dehydro-L-threonate" RELATED [KEGG COMPOUND:]
synonym: "3-dehydro-L-threonic acid" EXACT [UniProt:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCSGVVIUUUPOOJ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:57958

[Term]
id: CHEBI:11791
name: 3-deoxy-D-manno-octulosonic acid
synonym: "3-deoxy-D-manno-octulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxyoctulosonic acid" RELATED [UniProt:]
synonym: "C8H14O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24963

[Term]
id: CHEBI:32817
name: keto-3-deoxy-D-manno-octulosonic acid
alt_id: CHEBI:1493
alt_id: CHEBI:20007
def: "A 3-deoxy-D-manno-octulosonic acid that has formula C8H14O8." []
synonym: "3-deoxy-D-manno-2-octulosonic acid" RELATED [ChemIDplus:]
synonym: "keto-3-deoxy-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-2-octulosonate" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxyoctulosonic acid" RELATED [KEGG COMPOUND:]
synonym: "KDO" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:]
synonym: "C8H14O8" RELATED FORMULA [ChEBI:]
synonym: "C8H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYQCXUMVJGMDNG-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11791
relationship: is_conjugate_acid_of CHEBI:16064

[Term]
id: CHEBI:43577
name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
def: "The alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo" RELATED [ChEBI:]
synonym: "alpha-KDop" RELATED [ChEBI:]
synonym: "Kdo" RELATED [ChEBI:]
synonym: "alpha-2-keto-3-deoxyoctulosonic acid pyranose" RELATED [ChEBI:]
synonym: "3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID" RELATED [PDBeChem:]
synonym: "C8H14O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNLZBVFSCVTSLA-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11791

[Term]
id: CHEBI:59489
name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate
def: "The 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" []
synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo5P" RELATED [ChEBI:]
synonym: "C8H15O11P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NALGOKZMFWIXAS-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59490

[Term]
id: CHEBI:59491
name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate
def: "The 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." []
synonym: "Kdo4P" RELATED [ChEBI:]
synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15O11P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15O11P/c9-2-3(10)6-5(11)4(19-20(15,16)17)1-8(14,18-6)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPGLVUORWCYWPW-HXUQBWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59490

[Term]
id: CHEBI:60573
name: alpha-D-Kdo-5P-OAll
def: "The 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." []
synonym: "allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo-5P-All" RELATED [ChEBI:]
synonym: "C11H19O11P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-6(13)9(22-23(17,18)19)8(21-11)7(14)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CACHEDPMDGQDBC-UEWQFTGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:59490

[Term]
id: CHEBI:60574
name: alpha-D-Kdo-4P-OAll
def: "The 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." []
synonym: "alpha-Kdo-4P-All" RELATED [ChEBI:]
synonym: "allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19O11P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-7(22-23(17,18)19)8(14)9(21-11)6(13)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBVSDSKMAGYSKU-UEWQFTGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59490
is_a: CHEBI:33720

[Term]
id: CHEBI:60587
name: alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule
def: "An acrylic macromolecule prepared via co-polymerisation of alpha-D-Kdo-4P-O(CH2)3S(CH2)2NHCOCH=CH2 with acrylamide." []
synonym: "alpha-D-Kdo-4P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-4P-PA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:]
synonym: "C20H36N2O13PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656
is_a: CHEBI:33720
is_a: CHEBI:53310

[Term]
id: CHEBI:60814
name: alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) polymer
def: "An acrylic copolymer, composed of alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecules." []
synonym: "alpha-D-Kdo-4P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-4P-PA" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60804

[Term]
id: CHEBI:60589
name: alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule
def: "An acrylic macromolecule prepared via co-polymerisation of alpha-D-Kdo-5P-O(CH2)3S(CH2)2NHCOCH=CH2 with acrylamide." []
synonym: "alpha-D-Kdo-5P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-5P-PA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:]
synonym: "C20H36N2O13PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:53656
is_a: CHEBI:53310

[Term]
id: CHEBI:60808
name: alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) polymer
def: "An acrylic co-polymer, composed of alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecules." []
synonym: "alpha-D-Kdo-5P-O(CH2)3C(CH2)2NHPA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-5P-PA" RELATED [ChEBI:]
synonym: "alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60804

[Term]
id: CHEBI:61570
name: 5-deoxy-4-epi-2,3-dehydro-Kdo-(4->8)-alpha-Kdo
def: "A carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage." []
synonym: "(6R)-6-[(1R)-2-({(2S,4R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-4-yl}oxy)-1-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O13/c17-4-8(19)10-1-6(2-11(28-10)14(22)23)27-5-9(20)13-12(21)7(18)3-16(26,29-13)15(24)25/h2,6-10,12-13,17-21,26H,1,3-5H2,(H,22,23)(H,24,25)/t6-,7-,8-,9-,10+,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNHDIKYSAGHBNY-KWOHMGQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720

[Term]
id: CHEBI:51282
name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid
def: "A seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated." []
synonym: "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFMHGOADXGYWMO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963

[Term]
id: CHEBI:51822
name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid
def: "The D-threo-isomer of a ketoaldonic acid compound." []
synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/t4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBJFMONKIKZMPK-INEUFUBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:58868

[Term]
id: CHEBI:1060
name: 2-dehydro-3-deoxy-D-arabinonic acid
def: "A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer)." []
synonym: "2-Dehydro-3-deoxy-D-pentonate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-arabinonate" RELATED [KEGG COMPOUND:]
synonym: "(4S)-4,5-dihydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-xylonate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16699
is_a: CHEBI:35910
is_a: CHEBI:33843
is_a: CHEBI:24963
is_a: CHEBI:35970
is_a: CHEBI:37125

[Term]
id: CHEBI:61568
name: 7-epi-Kdo
def: "A ketoaldonic acid comprising a 3-deoxyoctulosonic acid having beta-L-gulo-configuration." []
synonym: "(6R)-3-deoxy-6-[(1S)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "7-epi-alpha-Kdo" RELATED [ChEBI:]
synonym: "3-deoxy-beta-L-gulo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-epi-alpha-Kdop" RELATED [ChEBI:]
synonym: "C8H14O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNLZBVFSCVTSLA-KYRVAOBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963

[Term]
id: CHEBI:63281
name: pseudaminic acid
def: "A nine-membered ketoaldonic acid that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration." []
synonym: "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "C13H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJOSXOOPEBJBMC-LJRWBPDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:63282

[Term]
id: CHEBI:22301
name: aldonic acid
def: "Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH." []
synonym: "aldonic acid" EXACT [ChEBI:]
synonym: "aldonic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:33720

[Term]
id: CHEBI:33752
name: hexonic acid
def: "Any aldonic acid formed by oxidising the aldehyde group of an aldohexose to a carboxylic acid group." []
synonym: "hexonic acid" EXACT [ChEBI:]
synonym: "aldohexonic acids" RELATED [ChEBI:]
synonym: "hexonic acids" RELATED [ChEBI:]
is_a: CHEBI:22301

[Term]
id: CHEBI:33776
name: mannonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:21056
name: 2-amino-2-deoxy-D-mannonic acid
def: "A mannonic acid that has formula C6H13NO6." []
synonym: "2-amino-2-deoxy-D-mannonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannosaminic acid" RELATED [ChEBI:]
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33776

[Term]
id: CHEBI:28110
name: N-acetyl-D-mannosaminolactone
alt_id: CHEBI:21540
alt_id: CHEBI:7143
def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO6." []
synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-D-mannono-1,5-lactone" RELATED [IUPAC:]
synonym: "N-Acetyl-D-mannosaminolactone" EXACT [KEGG COMPOUND:]
synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NELQYZRSPDCGRQ-XZBKPIIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17970

[Term]
id: CHEBI:27828
name: N-glycoloyl-D-mannosaminolactone
alt_id: CHEBI:7290
alt_id: CHEBI:21724
def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO7." []
synonym: "2-deoxy-2-glycoloylamino-D-mannono-1,5-lactone" RELATED [IUPAC:]
synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]-2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:]
synonym: "Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:]
synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGKMWYVYIMDKCV-VYNVVFCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17970

[Term]
id: CHEBI:21054
name: mannonic acid
relationship: is_conjugate_acid_of CHEBI:33526
is_a: CHEBI:33776

[Term]
id: CHEBI:33076
name: D-mannonic acid
alt_id: CHEBI:21053
alt_id: CHEBI:49545
alt_id: CHEBI:4206
def: "A mannonic acid that has formula C6H12O7." []
synonym: "D-mannonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Mannonate" RELATED [KEGG COMPOUND:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21054
relationship: is_conjugate_acid_of CHEBI:17767

[Term]
id: CHEBI:33756
name: fuconic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:24116
name: fuconic acid
synonym: "6-deoxygalactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24115
is_a: CHEBI:33756

[Term]
id: CHEBI:16824
name: D-fuconic acid
alt_id: CHEBI:20939
alt_id: CHEBI:4127
def: "A fuconic acid that has formula C6H12O6." []
synonym: "6-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-MGCNEYSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24116
relationship: is_conjugate_acid_of CHEBI:35372

[Term]
id: CHEBI:28381
name: D-fucono-1,4-lactone
alt_id: CHEBI:4128
alt_id: CHEBI:20940
is_a: CHEBI:24117

[Term]
id: CHEBI:17291
name: L-fuconic acid
alt_id: CHEBI:13101
alt_id: CHEBI:21292
alt_id: CHEBI:6217
alt_id: CHEBI:43743
def: "A fuconic acid that has formula C6H12O6." []
synonym: "6-deoxy-L-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-fuconic acid" EXACT [UniProt:]
synonym: "L-fuconic acid" EXACT [ChEBI:]
synonym: "L-Fuconate" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24116
relationship: is_conjugate_acid_of CHEBI:21291

[Term]
id: CHEBI:33777
name: galactonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:24157
name: galactosaminic acid
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33777
relationship: is_conjugate_acid_of CHEBI:33531

[Term]
id: CHEBI:46641
name: D-galactosaminic acid
def: "A galactosaminic acid that has formula C6H13NO6." []
synonym: "2-amino-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24157
relationship: is_conjugate_acid_of CHEBI:46642

[Term]
id: CHEBI:24149
name: galactonic acid
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24148
is_a: CHEBI:33777

[Term]
id: CHEBI:16534
name: D-galactonic acid
alt_id: CHEBI:4132
def: "A galactonic acid compound having D-configuration." []
synonym: "D-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galactonic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24149
relationship: is_conjugate_acid_of CHEBI:12931

[Term]
id: CHEBI:17860
name: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid
alt_id: CHEBI:1057
alt_id: CHEBI:11548
alt_id: CHEBI:19528
def: "A ketoaldonic acid phosphate that has formula C6H11O9P." []
synonym: "6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24962
relationship: is_conjugate_acid_of CHEBI:58298

[Term]
id: CHEBI:15945
name: D-galactono-1,5-lactone
alt_id: CHEBI:12933
alt_id: CHEBI:39544
alt_id: CHEBI:20950
alt_id: CHEBI:4134
def: "A galactonolactone that has formula C6H10O6." []
synonym: "D-galactono-1,5-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactonic acid delta-lactone" RELATED [JCBN:]
synonym: "D-Galactonolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Galactono-8-lactone" RELATED [KEGG COMPOUND:]
synonym: "D-Galactono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHOQVHQSTUBQQK-MGCNEYSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24150

[Term]
id: CHEBI:15895
name: D-galactono-1,4-lactone
alt_id: CHEBI:4133
alt_id: CHEBI:12932
alt_id: CHEBI:20949
def: "A galactonolactone that has formula C6H10O6." []
synonym: "D-Galactonic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "D-galactonic acid, gamma-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-D-Galactonolactone" RELATED [ChemIDplus:]
synonym: "D-galactono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactonic acid gamma-lactone" RELATED [JCBN:]
synonym: "D-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "gamma-D-Galactonolactone" RELATED [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24150

[Term]
id: CHEBI:38440
name: N-acetyl-D-galactosaminic acid
def: "A carbohydrate acid comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido." []
synonym: "2-acetamido-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-MVIOUDGNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28655
is_a: CHEBI:33720

[Term]
id: CHEBI:37425
name: L-galactonic acid
def: "A galactonic acid compound having L-configuration." []
synonym: "L-galactonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24149
relationship: is_conjugate_acid_of CHEBI:53071

[Term]
id: CHEBI:17464
name: L-galactono-1,4-lactone
alt_id: CHEBI:6221
alt_id: CHEBI:13106
alt_id: CHEBI:21297
def: "A galactonolactone that has formula C6H10O6." []
synonym: "(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24150

[Term]
id: CHEBI:33772
name: gluconic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:17784
name: 2-amino-2-deoxy-D-gluconic acid
alt_id: CHEBI:990
alt_id: CHEBI:20991
alt_id: CHEBI:20996
def: "A gluconic acid that has formula C6H13NO6." []
synonym: "2-amino-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:]
synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucosaminic acid" RELATED [KEGG COMPOUND:]
synonym: "Glucosaminate" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "D-Glucosaminate" RELATED [KEGG COMPOUND:]
synonym: "D-glucosaminate" RELATED [ChEBI:]
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
synonym: "C6H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
relationship: is_conjugate_acid_of CHEBI:33805

[Term]
id: CHEBI:16948
name: N-acetyl-D-glucosaminic acid
alt_id: CHEBI:21516
alt_id: CHEBI:7122
alt_id: CHEBI:12562
def: "The N-acetyl derivative of D-glucosaminic acid." []
synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:]
synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-DBRKOABJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
relationship: is_conjugate_acid_of CHEBI:38439

[Term]
id: CHEBI:24266
name: gluconic acid
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24265
is_a: CHEBI:33772

[Term]
id: CHEBI:33198
name: D-gluconic acid
alt_id: CHEBI:4157
alt_id: CHEBI:42715
alt_id: CHEBI:20986
def: "A gluconic acid that has formula C6H12O7." []
synonym: "D-Gluconsaeure" RELATED [ChEBI:]
synonym: "D-Glukonsaeure" RELATED [ChEBI:]
synonym: "D-Gluconic acid" EXACT [KEGG COMPOUND:]
synonym: "D-gluco-Hexonic acid" RELATED [KEGG COMPOUND:]
synonym: "Dextronic acid" RELATED [ChemIDplus:]
synonym: "D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gluconic acid" RELATED [ChemIDplus:]
synonym: "GLUCONIC ACID" RELATED [PDBeChem:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24266
relationship: is_conjugate_acid_of CHEBI:18391

[Term]
id: CHEBI:16165
name: D-glucono-1,4-lactone
alt_id: CHEBI:4158
alt_id: CHEBI:12956
alt_id: CHEBI:20987
def: "A gluconolactone that has formula C6H10O6." []
synonym: "D-glucono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucono-gamma-lactone" RELATED [ChemIDplus:]
synonym: "D-gluconic acid gamma-lactone" RELATED [JCBN:]
synonym: "D-Gluconic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "D-Glucono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "D-glucono-1,4-lactone" EXACT [UniProt:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24267

[Term]
id: CHEBI:16217
name: D-glucono-1,5-lactone
alt_id: CHEBI:4159
alt_id: CHEBI:43753
alt_id: CHEBI:12957
alt_id: CHEBI:20988
def: "A gluconolactone that has formula C6H10O6." []
synonym: "1,5-D-gluconolactone" RELATED [ChemIDplus:]
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "Gluconolactone" RELATED [ChemIDplus:]
synonym: "D-gluconic acid delta-lactone" RELATED [ChemIDplus:]
synonym: "D-gluconic acid lactone" RELATED [ChemIDplus:]
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-D-gluconolactone" RELATED [ChemIDplus:]
synonym: "gluconic delta-lactone" RELATED [ChemIDplus:]
synonym: "Glucarolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Aldonolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Gluconolactone" RELATED [KEGG COMPOUND:]
synonym: "delta-Gluconolactone" RELATED [KEGG COMPOUND:]
synonym: "D-threo-Aldono-1,5-lactone" RELATED [KEGG COMPOUND:]
synonym: "1,5-Gluconolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Glucono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "Gluconic lactone" RELATED [KEGG COMPOUND:]
synonym: "Gluconic acid lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24267

[Term]
id: CHEBI:16938
name: 6-O-phosphono-D-glucono-1,5-lactone
alt_id: CHEBI:12233
alt_id: CHEBI:4160
alt_id: CHEBI:20989
alt_id: CHEBI:12958
def: "An aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position." []
synonym: "6-phosphonoglucono-delta-lactone" RELATED [ChemIDplus:]
synonym: "D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucono-1,5-lactone 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "6-Phospho-D-glucono-1,5-lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJOJIVNDFQSGAB-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37429
relationship: is_conjugate_acid_of CHEBI:57955

[Term]
id: CHEBI:60076
name: 6-O-sinapoyl-D-glucono-1,5-lactone
def: "The 6-O-sinapoyl derivative of D-glucono-1,5-lactone." []
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-sinapoylgluconolactone" RELATED [ChEBI:]
synonym: "C17H20O10" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYUYAAQFJLICNF-MXWIPWLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24267

[Term]
id: CHEBI:17863
name: cellobiono-1,5-lactone
alt_id: CHEBI:13951
alt_id: CHEBI:58300
alt_id: CHEBI:23060
alt_id: CHEBI:3521
def: "A glycoside consisting of D-glucono-1,5-lactone having a beta-D-glucosyl residue at the 4-position." []
synonym: "beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone" RELATED [ChEBI:]
synonym: "cellobiono-1,5-lactone" EXACT [UniProt:]
synonym: "Cellobiono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "Cellobiose-1,5-lactone" RELATED [KEGG COMPOUND:]
synonym: "C12H20O11" RELATED FORMULA [ChEBI:]
synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSICMNGKCHFHGP-ZNLUKOTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:16138
name: 2-deoxy-D-gluconic acid
alt_id: CHEBI:1077
alt_id: CHEBI:11564
def: "A derivative of D-gluconic acid lacking the 2-hydroxy group." []
synonym: "2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "2-deoxy-D-gluconic acid" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PALQXFMLVVWXFD-MRKVFDINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33772
relationship: is_conjugate_acid_of CHEBI:57653

[Term]
id: CHEBI:33840
name: gulonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:24462
name: gulonic acid
def: "A hexonic acid formed by oxidising the aldehyde group of gulose to a carboxylic acid group." []
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24461
is_a: CHEBI:33840

[Term]
id: CHEBI:16154
name: L-gulonic acid
alt_id: CHEBI:21319
alt_id: CHEBI:6235
alt_id: CHEBI:21318
def: "A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group." []
synonym: "L-gulonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gulonic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Gulonic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:13115
is_a: CHEBI:24462

[Term]
id: CHEBI:17587
name: L-gulono-1,4-lactone
alt_id: CHEBI:13116
alt_id: CHEBI:6236
alt_id: CHEBI:58198
alt_id: CHEBI:21320
def: "The furanose form of gulonolactone having L-configuration." []
synonym: "(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Gulono-gamma-lactone" RELATED [KEGG COMPOUND:]
synonym: "L-Gulonic acid gamma-lactone" RELATED [KEGG COMPOUND:]
synonym: "gamma-Gulonolactone" RELATED [KEGG COMPOUND:]
synonym: "L-Gulono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "L-Gulonolactone" RELATED [KEGG COMPOUND:]
synonym: "L-gulono-1,4-lactone" EXACT [UniProt:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37433

[Term]
id: CHEBI:46440
name: 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid
is_a: CHEBI:46776
is_a: CHEBI:46775

[Term]
id: CHEBI:55446
name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonic acid
def: "A polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen." []
synonym: "PjCHO acid" RELATED [ChEBI:]
synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PjCHO" RELATED [ChEBI:]
synonym: "C21H20O14S" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADXDKVCSBABQQD-BHJHUSPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33840
relationship: is_conjugate_acid_of CHEBI:55447

[Term]
id: CHEBI:55449
name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid
def: "The product of desulfonating 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." []
synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:]
synonym: "6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aryl sufatase-treated PjCHO (acid)" RELATED [ChEBI:]
synonym: "C21H20O11" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/t12-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEEJTESQJBYIKX-MJBIGMRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33840
relationship: is_conjugate_acid_of CHEBI:55450

[Term]
id: CHEBI:33779
name: idonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:21337
name: idonic acid
synonym: "L-idonic acids" RELATED [ChEBI:]
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33529
is_a: CHEBI:33779

[Term]
id: CHEBI:21336
name: L-idonic acid
def: "An idonic acid that has formula C6H12O7." []
synonym: "L-idonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21337
relationship: is_conjugate_acid_of CHEBI:17796

[Term]
id: CHEBI:33781
name: rhamnonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:21376
name: rhamnonic acid
synonym: "6-deoxymannonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:26544
is_a: CHEBI:33781

[Term]
id: CHEBI:17937
name: L-rhamnono-1,4-lactone
alt_id: CHEBI:13156
alt_id: CHEBI:6288
alt_id: CHEBI:58327
alt_id: CHEBI:21377
alt_id: CHEBI:6291
alt_id: CHEBI:13159
def: "A five-membered rhamnonolactone having L-configuration." []
synonym: "(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-mannono-1,4-lactone" RELATED [ChEBI:]
synonym: "L-Rhamno-1,4-lactone" RELATED [KEGG COMPOUND:]
synonym: "L-Rhamnono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "L-rhamnono-1,4-lactone" EXACT [UniProt:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VASLEPDZAKCNJX-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26545

[Term]
id: CHEBI:17357
name: L-rhamnonic acid
alt_id: CHEBI:13158
alt_id: CHEBI:21375
alt_id: CHEBI:6290
def: "A rhamnonic acid that has formula C6H12O6." []
synonym: "6-deoxy-L-mannonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-rhamnonic acid" EXACT [UniProt:]
synonym: "L-Rhamnonate" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21376
relationship: is_conjugate_acid_of CHEBI:58118

[Term]
id: CHEBI:33841
name: altronic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:33532
name: altronic acid
relationship: is_conjugate_acid_of CHEBI:33530
is_a: CHEBI:33841

[Term]
id: CHEBI:46644
name: D-altronic acid
def: "An altronic acid that has formula C6H12O7." []
synonym: "D-altronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33532
relationship: is_conjugate_acid_of CHEBI:17360

[Term]
id: CHEBI:33753
name: pentonic acid
synonym: "aldopentonic acids" RELATED [ChEBI:]
synonym: "pentonic acids" RELATED [ChEBI:]
synonym: "pentonic acid" EXACT [ChEBI:]
is_a: CHEBI:22301

[Term]
id: CHEBI:33843
name: arabinonic acids
is_a: CHEBI:33753

[Term]
id: CHEBI:33509
name: arabinonic acid
alt_id: CHEBI:22597
alt_id: CHEBI:22596
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33843
relationship: is_conjugate_acid_of CHEBI:22595

[Term]
id: CHEBI:20912
name: D-arabinonic acid
def: "An arabinonic acid that has formula C5H10O6." []
synonym: "D-Arabonic acid" RELATED [ChemIDplus:]
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
synonym: "C5H10O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33509
relationship: is_conjugate_acid_of CHEBI:16157

[Term]
id: CHEBI:16292
name: D-arabinono-1,4-lactone
alt_id: CHEBI:20913
alt_id: CHEBI:12914
alt_id: CHEBI:4102
def: "An arabinono-1,4-lactone that has formula C5H8O5." []
synonym: "(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-D-Arabinonolactone" RELATED [ChemIDplus:]
synonym: "D-Arabonolactone" RELATED [ChemIDplus:]
synonym: "D-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "D-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-JJYYJPOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37422

[Term]
id: CHEBI:33510
name: L-arabinonic acid
alt_id: CHEBI:21229
alt_id: CHEBI:21230
def: "The L-enantiomer of arabinonic acid." []
synonym: "L-arabinonic acid" EXACT [UniProt:]
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16501
is_a: CHEBI:33509

[Term]
id: CHEBI:17100
name: L-arabinono-1,4-lactone
alt_id: CHEBI:13075
alt_id: CHEBI:6180
alt_id: CHEBI:21231
def: "An arabinono-1,4-lactone that has formula C5H8O5." []
synonym: "L-Arabino-1,4-lactone" RELATED [ChemIDplus:]
synonym: "(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-arabinonic acid gamma-lactone" RELATED [ChEBI:]
synonym: "L-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "L-arabino-1,4-Lactone" RELATED [KEGG COMPOUND:]
synonym: "L-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37422

[Term]
id: CHEBI:17077
name: 2-carboxy-D-arabinitol
alt_id: CHEBI:19495
alt_id: CHEBI:11536
alt_id: CHEBI:1034
def: "The 2-carboxy derivative of D-arabinitol." []
synonym: "2-C-(hydroxymethyl)-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxy-D-arabitol" RELATED [ChEBI:]
synonym: "2-Carboxy-D-arabinitol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XONDRGRALZTVKD-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58008
is_a: CHEBI:33843

[Term]
id: CHEBI:41351
name: 2-carboxy-D-arabinitol 1,5-bisphosphate
alt_id: CHEBI:36556
alt_id: CHEBI:41348
def: "A ribonic acid phosphate that has formula C6H14O13P2." []
synonym: "2-carboxyarabinitol 1,5-biphosphate" RELATED [ChemIDplus:]
synonym: "2-carboxy-D-arabinitol 1,5-diphosphate" RELATED [ChemIDplus:]
synonym: "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxyarabinitol 1,5-bisphosphate" RELATED [ChemIDplus:]
synonym: "2-CARBOXYARABINITOL-1,5-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14O13P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITHCSGCUQDMYAI-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37392

[Term]
id: CHEBI:33844
name: ribonic acids
is_a: CHEBI:33753

[Term]
id: CHEBI:33511
name: ribonic acid
is_a: CHEBI:33844

[Term]
id: CHEBI:21077
name: D-ribonic acid
def: "A ribonic acid that has formula C5H10O6." []
synonym: "D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33511
relationship: is_conjugate_acid_of CHEBI:17773

[Term]
id: CHEBI:17541
name: 2-carboxy-D-arabinitol 1-phosphate
alt_id: CHEBI:11537
alt_id: CHEBI:1035
alt_id: CHEBI:19494
def: "A ribonic acid phosphate that has formula C6H13O10P." []
synonym: "2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Carboxy-D-arabinitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O10P" RELATED FORMULA [ChEBI:]
synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJTMIRNFEXKGMS-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37392
relationship: is_conjugate_acid_of CHEBI:58185

[Term]
id: CHEBI:17281
name: 2-deoxy-D-ribono-1,4-lactone
alt_id: CHEBI:14122
alt_id: CHEBI:11571
alt_id: CHEBI:4430
alt_id: CHEBI:23834
def: "A ribonolactone that has formula C5H8O4." []
synonym: "(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-TP" RELATED [ChemIDplus:]
synonym: "2-Deoxy-ribono-1,4-lactone" RELATED [ChemIDplus:]
synonym: "2-deoxy-D-erythro-pentonic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "2,4,5-Trihydroxypentanoic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "2-deoxy-D-erythro-pentono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyribonolactone" RELATED [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIXDEYPPAGPYDP-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37434

[Term]
id: CHEBI:33845
name: xylonic acids
is_a: CHEBI:33753

[Term]
id: CHEBI:33828
name: xylonic acid
synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27345
is_a: CHEBI:33845

[Term]
id: CHEBI:48092
name: L-xylonic acid
alt_id: CHEBI:46656
alt_id: CHEBI:6323
def: "A xylonic acid that has formula C5H10O6." []
synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xylonate" RELATED [KEGG COMPOUND:]
synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28146
is_a: CHEBI:33828

[Term]
id: CHEBI:18118
name: L-xylono-1,4-lactone
alt_id: CHEBI:13188
alt_id: CHEBI:21422
alt_id: CHEBI:6324
def: "A xylonolactone that has formula C5H8O5." []
synonym: "(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylono-1,4-lactone" EXACT [IUPAC:]
synonym: "L-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27347

[Term]
id: CHEBI:48093
name: D-xylonic acid
alt_id: CHEBI:4262
alt_id: CHEBI:46655
def: "A xylonic acid that has formula C5H10O6." []
synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xylonate" RELATED [KEGG COMPOUND:]
synonym: "D-xylonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-FLRLBIABSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17746
is_a: CHEBI:33828

[Term]
id: CHEBI:16392
name: D-xylono-1,4-lactone
alt_id: CHEBI:4263
alt_id: CHEBI:13030
alt_id: CHEBI:21115
def: "A xylonolactone that has formula C5H8O5." []
synonym: "(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-FLRLBIABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27347

[Term]
id: CHEBI:15867
name: D-xylono-1,5-lactone
alt_id: CHEBI:4264
alt_id: CHEBI:13031
alt_id: CHEBI:21116
def: "A xylonolactone that has formula C5H8O5." []
synonym: "(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xylonolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Xylono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1COC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXBSUZSONOQQGK-FLRLBIABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27347

[Term]
id: CHEBI:33754
name: trionic acid
synonym: "trionic acid" EXACT [ChEBI:]
synonym: "trionic acids" RELATED [ChEBI:]
synonym: "aldotrionic acids" RELATED [ChEBI:]
is_a: CHEBI:22301

[Term]
id: CHEBI:33508
name: glyceric acid
alt_id: CHEBI:24349
alt_id: CHEBI:24348
alt_id: CHEBI:33846
def: "A trionic acid that has formula C3H6O4." []
synonym: "2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyceric acid" EXACT [ChemIDplus:]
synonym: "2,3-dihydroxypropionic acid" RELATED [ChEBI:]
synonym: "C3H6O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33754

[Term]
id: CHEBI:18117
name: 3-ADP-2-phosphoglyceric acid
alt_id: CHEBI:1433
alt_id: CHEBI:11732
alt_id: CHEBI:19936
def: "A 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety." []
synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(ADP)-2-phosphoglycerate" RELATED [KEGG COMPOUND:]
synonym: "3-ADP-2-phosphoglyceric acid" EXACT [UniProt:]
synonym: "C13H20N5O16P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNEVPPRBJBZTAF-MDSCUQPFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58381
is_a: CHEBI:16515

[Term]
id: CHEBI:28907
name: 2,3-bisphosphoglyceric acid
alt_id: CHEBI:19325
alt_id: CHEBI:873
alt_id: CHEBI:19307
def: "A bisphosphoglyceric acid that has formula C3H8O10P2." []
synonym: "2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19324
is_a: CHEBI:22902

[Term]
id: CHEBI:16001
name: 3-phospho-D-glyceroyl dihydrogen phosphate
alt_id: CHEBI:11881
alt_id: CHEBI:1658
alt_id: CHEBI:20189
def: "The (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate." []
synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" RELATED [KEGG COMPOUND:]
synonym: "1,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "3-Phospho-D-glyceroyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJQLQCAXBUHEAZ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16826
is_a: CHEBI:28907
relationship: is_conjugate_acid_of CHEBI:57604

[Term]
id: CHEBI:17720
name: 2,3-bisphospho-D-glyceric acid
alt_id: CHEBI:872
alt_id: CHEBI:11417
alt_id: CHEBI:19306
def: "A 2,3-bisphosphoglyceric acid that has formula C3H8O10P2." []
synonym: "(2R)-2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Disphospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "DPG" RELATED [KEGG COMPOUND:]
synonym: "D-Greenwald ester" RELATED [KEGG COMPOUND:]
synonym: "2,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "2,3-bisphospho-D-glyceric acid" EXACT [UniProt:]
synonym: "2,3-disphospho-D-glycerate" RELATED [ChEBI:]
synonym: "2,3-bisphospho-D-glycerate" RELATED [ChEBI:]
synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58248
is_a: CHEBI:28907

[Term]
id: CHEBI:24344
name: 2-phosphoglyceric acid
def: "A monophosphoglyceric acid having the phospho group at the 2-position." []
synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" RELATED [ChEBI:]
synonym: "C3H7O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25405

[Term]
id: CHEBI:17835
name: 2-phospho-D-glyceric acid
alt_id: CHEBI:1267
alt_id: CHEBI:12986
alt_id: CHEBI:11651
alt_id: CHEBI:21028
alt_id: CHEBI:39868
def: "2-Phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration." []
synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "D-Glycerate 2-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-glycerate 2-phosphate" RELATED [ChEBI:]
synonym: "2-phospho-D-glycerate" RELATED [ChEBI:]
synonym: "2-PHOSPHOGLYCERIC ACID" RELATED [PDBeChem:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58289
is_a: CHEBI:24344

[Term]
id: CHEBI:17050
name: 3-phosphoglyceric acid
alt_id: CHEBI:40016
alt_id: CHEBI:1659
alt_id: CHEBI:24345
alt_id: CHEBI:11882
def: "A monophosphoglyceric acid having the phospho group at the 3-position." []
synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerate 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3-Phosphoglycerate" RELATED [KEGG COMPOUND:]
synonym: "glycerate 3-phosphates" RELATED [ChEBI:]
synonym: "3-phosphoglyceric acid" EXACT [UniProt:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57998
is_a: CHEBI:25405

[Term]
id: CHEBI:17794
name: 3-phospho-D-glyceric acid
alt_id: CHEBI:12987
alt_id: CHEBI:11880
alt_id: CHEBI:1657
alt_id: CHEBI:11879
alt_id: CHEBI:21029
def: "A 3-phosphoglyceric acid that has formula C3H7O7P." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glycerate 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3-Phospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "3-phospho-D-glycerate" RELATED [ChEBI:]
synonym: "D-glycerate 3-phosphate" RELATED [ChEBI:]
synonym: "C3H7O7P" RELATED FORMULA [ChEBI:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58272
is_a: CHEBI:17050

[Term]
id: CHEBI:30750
name: glyceroyl group
synonym: "2,3-dihydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyceroyl" RELATED [ChEBI:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32398
name: D-glyceric acid
alt_id: CHEBI:21030
alt_id: CHEBI:4187
def: "A glyceric acid that has formula C3H6O4." []
synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyceric acid" RELATED [KEGG COMPOUND:]
synonym: "C3H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33508
relationship: is_conjugate_acid_of CHEBI:16659

[Term]
id: CHEBI:28699
name: cyclic 2,3-bisphospho-D-glyceric acid
alt_id: CHEBI:23442
alt_id: CHEBI:3989
def: "A bisphosphoglyceric acid that has formula C3H6O9P2." []
synonym: "(6R)-2,4-dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclic-2,3-diphosphoglycerate" RELATED [ChemIDplus:]
synonym: "2,3-Cpp" RELATED [ChemIDplus:]
synonym: "2,3-Cyclopyrophosphoglycerate" RELATED [ChemIDplus:]
synonym: "Cycl dpg" RELATED [ChemIDplus:]
synonym: "Cyclic 2,3-diphospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "Cyclic 2,3-bisphospho-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "Cyclic glycerate-2,3P2" RELATED [KEGG COMPOUND:]
synonym: "cDPG" RELATED [KEGG COMPOUND:]
synonym: "C3H6O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZJOIILIPTVGFU-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22902

[Term]
id: CHEBI:62509
name: 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid
def: "An alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid." []
synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-alpha-D-glucopyranosyl-(1->2)-D-glyceric acid" RELATED [ChEBI:]
synonym: "(R)-2-O-alpha-D-glucopyranosyl glyceric acid" RELATED [ChEBI:]
synonym: "D-glyceric acid 2-O-(alpha-D-glucopyranoside)" RELATED [ChEBI:]
synonym: "C9H16O9" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDXCFDOPXBPUJC-CECBSOHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22390
is_a: CHEBI:61355
relationship: is_conjugate_acid_of CHEBI:62510

[Term]
id: CHEBI:62601
name: 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid
def: "A carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position" []
synonym: "2-(alpha-D-glucosyl)-3-phospho-D-glyceric acid" RELATED [ChEBI:]
synonym: "2-(alpha-D-glucopyranosyl)-3-phospho-D-glyceric acid" RELATED [ChEBI:]
synonym: "(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(alpha-D-glucosyl)-3-O-phospho-D-glyceric acid" RELATED [ChEBI:]
synonym: "C9H17O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H](COP(O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJDBNSZFZDWPFL-CECBSOHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22390
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:62600

[Term]
id: CHEBI:62603
name: 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid
def: "A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position" []
synonym: "(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phospho-D-glyceric acid" RELATED [ChEBI:]
synonym: "C15H27O17P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGKAZLJSKYSZED-MQZSKFSESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:62602

[Term]
id: CHEBI:33755
name: tetronic acid
synonym: "aldotetronic acids" RELATED [ChEBI:]
synonym: "tetronic acid" EXACT [ChEBI:]
synonym: "tetronic acids" RELATED [ChEBI:]
is_a: CHEBI:22301

[Term]
id: CHEBI:49060
name: 2,3,4-trihydroxybutanoic acid
def: "A tetronic acid that has formula C4H8O5." []
synonym: "2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33755

[Term]
id: CHEBI:37654
name: erythronic acid
synonym: "rel-(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49060

[Term]
id: CHEBI:37655
name: D-erythronic acid
def: "An erythronic acid that has formula C4H8O5." []
synonym: "D-erythronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37654

[Term]
id: CHEBI:1656
name: 3-phospho-D-erythronic acid
synonym: "OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMVHVKHUWLAUNF-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37653

[Term]
id: CHEBI:49003
name: 4-phospho-D-erythronic acid
alt_id: CHEBI:1924
alt_id: CHEBI:41926
def: "The D-enantiomer of 4-phosphoerythronic acid." []
synonym: "4-O-phosphono-D-erythronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Phospho-D-erythronate" RELATED [KEGG COMPOUND:]
synonym: "4-PHOSPHO-D-ERYTHRONATE" RELATED [PDBeChem:]
synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49055
relationship: is_conjugate_acid_of CHEBI:58766

[Term]
id: CHEBI:49058
name: L-erythronic acid
def: "An erythronic acid that has formula C4H8O5." []
synonym: "L-erythronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37654

[Term]
id: CHEBI:49056
name: 4-phospho-L-erythronic acid
def: "A 4-phosphoerythronic acid that has formula C4H9O8P." []
synonym: "4-O-phosphono-L-erythronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49055

[Term]
id: CHEBI:37653
name: phosphoerythronic acid
synonym: "O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:49062

[Term]
id: CHEBI:49055
name: 4-phosphoerythronic acid
synonym: "4-O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37653

[Term]
id: CHEBI:26984
name: threonic acid
synonym: "threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R*,S*)-2,3,4-trihydroxybutanoic acid" RELATED [ChemIDplus:]
synonym: "2,3,4-trihydroxy-(threo)-butanoic acid" RELATED [ChemIDplus:]
synonym: "rel-(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49060

[Term]
id: CHEBI:15908
name: L-threonic acid
alt_id: CHEBI:9573
alt_id: CHEBI:21402
alt_id: CHEBI:13174
def: "The L-enantiomer of threonic acid." []
synonym: "L-threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Threonate" RELATED [KEGG COMPOUND:]
synonym: "L-Threonate" RELATED [KEGG COMPOUND:]
synonym: "L-threonate" RELATED [ChEBI:]
synonym: "L-threonic acid" EXACT [UniProt:]
synonym: "C4H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26984
relationship: is_conjugate_acid_of CHEBI:57561

[Term]
id: CHEBI:41917
name: 4-phospho-L-threonic acid
def: "A 4-phosphothreonic acid that has formula C4H9O8P." []
synonym: "(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphono-L-threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49064

[Term]
id: CHEBI:49059
name: D-threonic acid
def: "A threonic acid that has formula C4H8O5." []
synonym: "(2S,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26984
relationship: is_conjugate_acid_of CHEBI:45912

[Term]
id: CHEBI:22290
name: aldaric acid
def: "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups." []
synonym: "aldaric acids" RELATED [ChEBI:]
synonym: "aldaric acid" EXACT [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:33720

[Term]
id: CHEBI:24577
name: hexaric acid
synonym: "hexaric acid" EXACT [ChEBI:]
synonym: "hexaric acids" RELATED [ChEBI:]
is_a: CHEBI:22290

[Term]
id: CHEBI:33872
name: allaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:22285
name: allaric acid
def: "A member of the allaric acids that has formula C6H10O8." []
synonym: "meso-allaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GNSDDBTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33872
relationship: is_conjugate_acid_of CHEBI:35383

[Term]
id: CHEBI:33797
name: glucaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:17301
name: glucaric acid
alt_id: CHEBI:24258
alt_id: CHEBI:5393
synonym: "glucosaccharic acid" RELATED [ChemIDplus:]
synonym: "tetrahydroxyadipic acid" RELATED [ChemIDplus:]
synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucaric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33797
relationship: is_conjugate_acid_of CHEBI:35392

[Term]
id: CHEBI:17470
name: 2-O-caffeoylglucaric acid
alt_id: CHEBI:1227
alt_id: CHEBI:19429
alt_id: CHEBI:11484
def: "A glucaric acid that has formula C15H16O11." []
synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-Caffeoylglucarate" RELATED [KEGG COMPOUND:]
synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:]
synonym: "C15H16O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMIXKOJEIRRAJW-CDEBNWADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33797
relationship: is_conjugate_acid_of CHEBI:58157

[Term]
id: CHEBI:17849
name: glucarolactone
alt_id: CHEBI:24259
alt_id: CHEBI:5394
alt_id: CHEBI:14312
synonym: "glucarolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucarolactone" EXACT [KEGG COMPOUND:]
synonym: "glucarolactone" EXACT [UniProt:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37426

[Term]
id: CHEBI:16025
name: O-sinapoylglucarolactone
alt_id: CHEBI:12698
alt_id: CHEBI:7703
alt_id: CHEBI:21974
is_a: CHEBI:37421

[Term]
id: CHEBI:16681
name: O-sinapoylglucaric acid
alt_id: CHEBI:21973
alt_id: CHEBI:7702
alt_id: CHEBI:12697
synonym: "O-Sinapoylglucarate" RELATED [KEGG COMPOUND:]
synonym: "O-sinapoylglucaric acid" EXACT [UniProt:]
synonym: "C17H20O12" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:52782

[Term]
id: CHEBI:46638
name: O-sinapoyl-D-glucaric acid
synonym: "C17H20O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:16681

[Term]
id: CHEBI:49198
name: 2-O-sinapoyl-D-glucaric acid
def: "The 2-O-sinapoyl derivative of D-glucaric acid." []
synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20O12" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQQYFEOTBHJJDK-GRRSETRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46638
relationship: is_conjugate_acid_of CHEBI:58793

[Term]
id: CHEBI:16002
name: D-glucaric acid
alt_id: CHEBI:4155
alt_id: CHEBI:20982
def: "A glucaric acid that has formula C6H10O8." []
synonym: "saccharic acid" RELATED [NIST Chemistry WebBook:]
synonym: "D-glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucosaccharic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Glucaric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Gularic acid" RELATED [KEGG COMPOUND:]
synonym: "d-Saccharic acid" RELATED [KEGG COMPOUND:]
synonym: "D-glucaric acid" EXACT [ChEBI:]
synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33801
is_a: CHEBI:17301

[Term]
id: CHEBI:17305
name: 2-dehydro-3-deoxy-D-glucaric acid
alt_id: CHEBI:11549
alt_id: CHEBI:1058
alt_id: CHEBI:19529
def: "A glucaric acid that has formula C6H8O7." []
synonym: "3-deoxy-D-erythro-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-glucarate" RELATED [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33797
relationship: is_conjugate_acid_of CHEBI:58098

[Term]
id: CHEBI:16369
name: 5-dehydro-4-deoxy-D-glucaric acid
alt_id: CHEBI:12117
alt_id: CHEBI:20561
alt_id: CHEBI:2048
def: "An oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone." []
synonym: "3-deoxy-L-threo-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35453
is_a: CHEBI:50263
is_a: CHEBI:36145
is_a: CHEBI:52618
is_a: CHEBI:61355

[Term]
id: CHEBI:47537
name: L-glucaric acid
alt_id: CHEBI:47536
alt_id: CHEBI:21300
def: "A glucaric acid that has formula C6H10O8." []
synonym: "L-GLUCARIC ACID" EXACT [PDBeChem:]
synonym: "L-glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-AJSXGEPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17301

[Term]
id: CHEBI:33873
name: idaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:24765
name: idaric acid
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33873
relationship: is_conjugate_acid_of CHEBI:35384

[Term]
id: CHEBI:21041
name: D-idaric acid
def: "An idaric acid that has formula C6H10O8." []
synonym: "D-idaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-MMPJQOAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24765
relationship: is_conjugate_acid_of CHEBI:35386

[Term]
id: CHEBI:21333
name: L-idaric acid
def: "An idaric acid that has formula C6H10O8." []
synonym: "L-idaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-ORZLYADOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24765
relationship: is_conjugate_acid_of CHEBI:35387

[Term]
id: CHEBI:33874
name: mannaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:25161
name: mannaric acid
is_a: CHEBI:33874
relationship: is_conjugate_acid_of CHEBI:35388

[Term]
id: CHEBI:21049
name: D-mannaric acid
def: "A mannaric acid that has formula C6H10O8." []
synonym: "D-mannaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LDHWTSMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25161
relationship: is_conjugate_acid_of CHEBI:21048

[Term]
id: CHEBI:21359
name: L-mannaric acid
def: "A mannaric acid that has formula C6H10O8." []
synonym: "L-mannaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25161
relationship: is_conjugate_acid_of CHEBI:21358

[Term]
id: CHEBI:33875
name: altraric acids
synonym: "talaric acids" RELATED [ChEBI:]
is_a: CHEBI:24577

[Term]
id: CHEBI:26847
name: altraric acid
synonym: "talaric acid" RELATED [ChEBI:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33875
relationship: is_conjugate_acid_of CHEBI:35389

[Term]
id: CHEBI:21101
name: D-altraric acid
def: "An altraric acid that has formula C6H10O8." []
synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:]
synonym: "D-altraric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-talaric acid" RELATED [ChEBI:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26847
relationship: is_conjugate_acid_of CHEBI:21100

[Term]
id: CHEBI:21398
name: L-altraric acid
def: "An altraric acid that has formula C6H10O8." []
synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:]
synonym: "L-talaric acid" RELATED [ChEBI:]
synonym: "L-altraric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26847
relationship: is_conjugate_acid_of CHEBI:21397

[Term]
id: CHEBI:24138
name: galactaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:30852
name: galactaric acid
alt_id: CHEBI:5250
alt_id: CHEBI:4130
alt_id: CHEBI:24137
def: "A hexaric acid resulting from formal oxidative ring cleavage of galactose." []
synonym: "meso-galactaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido mucico" RELATED [ChEBI:]
synonym: "Saccharolactic acid" RELATED [HMDB:]
synonym: "Galactosaccharic acid" RELATED [HMDB:]
synonym: "Galactarsaeure" RELATED [ChEBI:]
synonym: "Mucinsaeure" RELATED [ChEBI:]
synonym: "Galaktarsaeure" RELATED [ChEBI:]
synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido galactarico" RELATED [ChEBI:]
synonym: "Mucic acid" RELATED [KEGG COMPOUND:]
synonym: "Galactaric acid" EXACT [KEGG COMPOUND:]
synonym: "Schleimsaeure" RELATED [ChemIDplus:]
synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24138
relationship: is_conjugate_acid_of CHEBI:35390

[Term]
id: CHEBI:52785
name: 2-(E)-O-feruloyl-D-galactaric acid
def: "O-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration." []
synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-(E)-O-Feruloyl-D-galactaric acid" RELATED [KEGG COMPOUND:]
synonym: "C16H18O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZRAOXRUPYISEN-MOEPPVLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16590
relationship: is_conjugate_acid_of CHEBI:58901

[Term]
id: CHEBI:16590
name: O-feruloylgalactaric acid
alt_id: CHEBI:21953
alt_id: CHEBI:12690
alt_id: CHEBI:7684
def: "Galactaric acid in which the hydrogen of one of the alcoholic hydroxy groups has been replaced by a feruloyl group." []
synonym: "O-feruloyl-D-galactaric acid" RELATED [ChEBI:]
synonym: "O-Feruloylgalactarate" RELATED [KEGG COMPOUND:]
synonym: "C16H18O11" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:52782

[Term]
id: CHEBI:25896
name: pentaric acid
synonym: "pentaric acids" RELATED [ChEBI:]
synonym: "pentaric acid" EXACT [ChEBI:]
is_a: CHEBI:22290

[Term]
id: CHEBI:22592
name: arabinaric acid
is_a: CHEBI:25896
relationship: is_conjugate_acid_of CHEBI:35393

[Term]
id: CHEBI:20910
name: D-arabinaric acid
def: "An arabinaric acid that has formula C5H8O7." []
synonym: "D-arabinaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22592
relationship: is_conjugate_acid_of CHEBI:20909

[Term]
id: CHEBI:21226
name: L-arabinaric acid
def: "An arabinaric acid that has formula C5H8O7." []
synonym: "L-arabinaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22592
relationship: is_conjugate_acid_of CHEBI:21225

[Term]
id: CHEBI:26551
name: ribaric acid
is_a: CHEBI:25896
relationship: is_conjugate_acid_of CHEBI:35394

[Term]
id: CHEBI:27337
name: xylaric acid
is_a: CHEBI:25896
relationship: is_conjugate_acid_of CHEBI:35395

[Term]
id: CHEBI:26933
name: tetraric acid
synonym: "tetraric acids" RELATED [ChEBI:]
is_a: CHEBI:22290

[Term]
id: CHEBI:26849
name: tartaric acid
synonym: "uvic acid" RELATED [ChemIDplus:]
synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid," RELATED [ChemIDplus:]
synonym: "Vogesensaeure" RELATED [ChEBI:]
synonym: "acide tartrique" RELATED [ChEBI:]
synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "resolvable tartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "racemic acid" RELATED [ChemIDplus:]
synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:]
synonym: "para-Weinsaeure" RELATED [ChEBI:]
synonym: "racemische Weinsaeure" RELATED [ChEBI:]
synonym: "paratartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "racemic tartaric acid" RELATED [ChemIDplus:]
synonym: "acido tartarico" RELATED [ChEBI:]
synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus:]
synonym: "dl-tartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Traubensaeure" RELATED [ChemIDplus:]
synonym: "DL-tartaric acid" RELATED [ChemIDplus:]
synonym: "C4H6O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26933
relationship: is_conjugate_acid_of CHEBI:35397
is_a: CHEBI:15674

[Term]
id: CHEBI:15671
name: L-tartaric acid
alt_id: CHEBI:358
alt_id: CHEBI:18710
alt_id: CHEBI:45866
def: "A tartaric acid that has formula C4H6O6." []
synonym: "(2R,3R)-tartaric acid" RELATED [IUPAC:]
synonym: "(R,R)-(+)-tartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" RELATED [ChemIDplus:]
synonym: "Rechtsweinsaeure" RELATED [ChEBI:]
synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:]
synonym: "(+)-Weinsaeure" RELATED [ChEBI:]
synonym: "(+)-tartaric acid" RELATED [IUPAC:]
synonym: "(+)-L-tartaric acid" RELATED [ChemIDplus:]
synonym: "Weinsteinsaeure" RELATED [ChemIDplus:]
synonym: "(+)-(R,R)-tartaric acid" RELATED [ChemIDplus:]
synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threaric acid" RELATED [IUPAC:]
synonym: "(R,R)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "(+)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "L-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "L(+)-TARTARIC ACID" RELATED [PDBeChem:]
synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35398
is_a: CHEBI:26849

[Term]
id: CHEBI:15672
name: D-tartaric acid
alt_id: CHEBI:18806
alt_id: CHEBI:446
alt_id: CHEBI:45873
def: "A tartaric acid that has formula C4H6O6." []
synonym: "D-(-)-tartaric acid" RELATED [ChemIDplus:]
synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(S,S)-tartaric acid" RELATED [ChemIDplus:]
synonym: "(2S,3S)-(-)-tartaric acid" RELATED [ChemIDplus:]
synonym: "(-)-tartaric acid" RELATED [IUPAC:]
synonym: "Linksweinsaeure" RELATED [ChEBI:]
synonym: "(S,S)-(-)-tartaric acid" RELATED [ChemIDplus:]
synonym: "(-)-Weinsaeure" RELATED [ChEBI:]
synonym: "(2S,3S)-tartaric acid" RELATED [IUPAC:]
synonym: "D-threaric acid" RELATED [IUPAC:]
synonym: "(-)-D-tartaric acid" RELATED [ChemIDplus:]
synonym: "D-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "(S,S)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "(-)-Tartaric acid" RELATED [KEGG COMPOUND:]
synonym: "D(-)-TARTARIC ACID" RELATED [PDBeChem:]
synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35399
is_a: CHEBI:26849

[Term]
id: CHEBI:15674
name: 2,3-dihydroxybutanedioic acid
alt_id: CHEBI:9404
def: "A tetraric acid that has formula C4H6O6." []
synonym: "2,3-dihydroxysuccinic acid" RELATED [ChEBI:]
synonym: "2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26933
relationship: is_conjugate_acid_of CHEBI:48929

[Term]
id: CHEBI:15673
name: meso-tartaric acid
alt_id: CHEBI:45680
alt_id: CHEBI:25206
alt_id: CHEBI:10599
def: "A 2,3-dihydroxybutanedioic acid that has formula C4H6O6." []
synonym: "(2R,3S)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:]
synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:]
synonym: "mesotartaric acid" RELATED [ChemIDplus:]
synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-tartaric acid" EXACT [IUPAC:]
synonym: "erythraric acid" RELATED [IUPAC:]
synonym: "(2R,3S)-tartaric acid" RELATED [IUPAC:]
synonym: "meso-tartaric acid" EXACT [UniProt:]
synonym: "Mesoweinsaeure" RELATED [ChEBI:]
synonym: "internally compensated tartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:]
synonym: "unresolvable tartaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "S,R MESO-TARTARIC ACID" RELATED [PDBeChem:]
synonym: "meso-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35400
is_a: CHEBI:15674

[Term]
id: CHEBI:27252
name: uronic acid
def: "Uronic acids are monocarboxylic acids formally derived by oxidation to a carboxy group of the terminal -CH2OH group of aldoses." []
synonym: "uronic acids" RELATED [ChEBI:]
synonym: "uronic acid" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:33720
is_a: CHEBI:35381

[Term]
id: CHEBI:24592
name: hexuronic acid
synonym: "hexuronic acids" RELATED [ChEBI:]
synonym: "hexuronic acid" EXACT [ChEBI:]
is_a: CHEBI:27252

[Term]
id: CHEBI:33883
name: fructuronic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:24113
name: fructuronic acid
synonym: "fructuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24112
is_a: CHEBI:33883

[Term]
id: CHEBI:20937
name: D-fructuronic acid
synonym: "D-lyxo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24113
relationship: is_conjugate_acid_of CHEBI:16849

[Term]
id: CHEBI:4126
name: D-fructofuranuronic acid
def: "The furanose form of D-fructuronic acid." []
synonym: "D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fructuronate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-XDJBDKDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20937
relationship: is_conjugate_acid_of CHEBI:59863

[Term]
id: CHEBI:47948
name: alpha-D-fructuronic acid
def: "The alpha anomer of D-fructofuranuronic acid." []
synonym: "alpha-D-fructofuranuronic acid" RELATED [ChEBI:]
synonym: "beta-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-SYXVZTBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4126
relationship: is_conjugate_acid_of CHEBI:59882

[Term]
id: CHEBI:47949
name: beta-D-fructuronic acid
def: "The beta anomer of D-fructofuranuronic acid." []
synonym: "beta-D-fructofuranuronic acid" RELATED [ChEBI:]
synonym: "alpha-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-SHPLCBCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4126
relationship: is_conjugate_acid_of CHEBI:59883

[Term]
id: CHEBI:47950
name: keto-D-fructuronic acid
def: "The straight-chain keto form of D-fructuronic acid." []
synonym: "keto-D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid" RELATED [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-WISUUJSJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20937
relationship: is_conjugate_acid_of CHEBI:59881

[Term]
id: CHEBI:33808
name: galacturonic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:33809
name: digalacturonic acid
synonym: "Digalacturonic acid" EXACT [KEGG COMPOUND:]
synonym: "C12H18O13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33808
relationship: is_conjugate_acid_of CHEBI:28737
is_a: CHEBI:35317

[Term]
id: CHEBI:40583
name: alpha-D,alpha-D-digalacturonic acid
alt_id: CHEBI:22369
alt_id: CHEBI:40577
def: "A digalacturonic acid that has formula C12H18O13." []
synonym: "4-O-(alpha-D-galactopyranosyluronic acid)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:]
synonym: "Digalacturonic acid" RELATED [ChemIDplus:]
synonym: "4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:]
synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChEBI:]
synonym: "(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIGALACTURONIC ACID" RELATED [PDBeChem:]
synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [PDBeChem:]
synonym: "C12H18O13" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGSYEZFZPOZFNC-MMGXBETBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33809
relationship: is_conjugate_acid_of CHEBI:39473

[Term]
id: CHEBI:33830
name: galacturonic acid
alt_id: CHEBI:5261
alt_id: CHEBI:24176
synonym: "Galacturonic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33808
relationship: is_conjugate_acid_of CHEBI:24175

[Term]
id: CHEBI:18024
name: D-galacturonic acid
alt_id: CHEBI:20976
alt_id: CHEBI:20978
synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galacturonate" RELATED [ChEBI:]
synonym: "D-galacturonic acids" RELATED [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33830

[Term]
id: CHEBI:27548
name: D-galacturono-1,4-lactone
alt_id: CHEBI:20979
alt_id: CHEBI:4154
is_a: CHEBI:37423

[Term]
id: CHEBI:4153
name: D-galactopyranuronic acid
def: "A D-galacturonic acid that has formula C6H10O7." []
synonym: "D-Galacturonic acid" RELATED [KEGG COMPOUND:]
synonym: "D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-YMDCURPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18024

[Term]
id: CHEBI:33885
name: alpha-D-galacturonic acid
alt_id: CHEBI:22384
alt_id: CHEBI:40543
alt_id: CHEBI:33884
def: "The alpha-anomer of D-galacturonic acid." []
synonym: "alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58658
is_a: CHEBI:4153

[Term]
id: CHEBI:17543
name: 1-phospho-alpha-D-galacturonic acid
alt_id: CHEBI:19089
alt_id: CHEBI:680
alt_id: CHEBI:11293
def: "An uronic acid phosphate that has formula C6H11O10P." []
synonym: "1-O-phosphono-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phospho-alpha-D-galacturonate" RELATED [KEGG COMPOUND:]
synonym: "D-Galacturonate 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-DTEWXJGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35139
relationship: is_conjugate_acid_of CHEBI:58186

[Term]
id: CHEBI:16085
name: UDP-alpha-D-galacturonic acid
alt_id: CHEBI:22101
alt_id: CHEBI:9812
def: "A UDP-D-galacturonic acid that has formula C15H22N2O18P2." []
synonym: "uridine 5'-(alpha-D-galactopyranosyluronic acid pyrophosphate)" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPgalacturonate" RELATED [KEGG COMPOUND:]
synonym: "UDP-D-galacturonate" RELATED [KEGG COMPOUND:]
synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-GXNRKQDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13488
relationship: is_conjugate_acid_of CHEBI:57635

[Term]
id: CHEBI:13488
name: UDP-D-galacturonic acid
synonym: "uridine 5'-[3-(D-galacturonosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O18P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17297

[Term]
id: CHEBI:47954
name: beta-D-galacturonic acid
def: "A D-galactopyranuronic acid that has formula C6H10O7." []
synonym: "beta-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-DTEWXJGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4153

[Term]
id: CHEBI:17262
name: dTDP-D-galacturonic acid
alt_id: CHEBI:14087
alt_id: CHEBI:10522
alt_id: CHEBI:23551
def: "A dTDP-sugar where the sugar component is D-galacturonic acid." []
synonym: "thymidine 5'-[3-(D-galactopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-galacturonic acid" EXACT [UniProt:]
synonym: "dTDP-D-galacturonate" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNUWWHMCMPDGLG-PCKFEYPISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33808
relationship: is_conjugate_acid_of CHEBI:58081
is_a: CHEBI:23557

[Term]
id: CHEBI:62969
name: polygalacturonic acid
def: "An oligosaccharide of more than twenty D-galacturonic acid residues joined by alpha(1->4) glycosidic linkages. In the diagram, n > 18." []
synonym: "C18H26O19" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:47962
name: aldehydo-D-galacturonic acid
def: "A D-galacturonic acid that has formula C6H10O7." []
synonym: "aldehydo-D-galacturonic acid" EXACT [UniProt:]
synonym: "aldehydo-D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:]
synonym: "D-galacturonic acid" RELATED [ChemIDplus:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18024
relationship: is_conjugate_acid_of CHEBI:12952

[Term]
id: CHEBI:35333
name: 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid
def: "A galacturonic acid that has formula C12H16O12." []
synonym: "4-O-(4-deoxy-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O12" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-NYRKXTQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33808

[Term]
id: CHEBI:15863
name: 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid
alt_id: CHEBI:1768
alt_id: CHEBI:11934
alt_id: CHEBI:20291
def: "A D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position." []
synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:]
synonym: "4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid" RELATED [UniProt:]
synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-HFKJOTJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35333
relationship: is_conjugate_acid_of CHEBI:57544

[Term]
id: CHEBI:27450
name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid
alt_id: CHEBI:28551
alt_id: CHEBI:1767
alt_id: CHEBI:1769
alt_id: CHEBI:20289
alt_id: CHEBI:20290
def: "A 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid that has formula C12H16O12." []
synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonic acid" RELATED [ChEBI:]
synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:]
synonym: "C12H16O12" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-GAWNPARCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60189
is_a: CHEBI:35333

[Term]
id: CHEBI:33886
name: glucuronic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:24298
name: glucuronic acid
synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucuronsaeure" RELATED [ChEBI:]
synonym: "Glukuronsaeure" RELATED [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24297
is_a: CHEBI:33886

[Term]
id: CHEBI:4178
name: D-glucuronic acid
synonym: "D-Glucuronsaeure" RELATED [ChEBI:]
synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glukuronsaeure" RELATED [ChEBI:]
synonym: "Glucuronic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24298
relationship: is_conjugate_acid_of CHEBI:15748

[Term]
id: CHEBI:17676
name: 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid
alt_id: CHEBI:11137
alt_id: CHEBI:18866
alt_id: CHEBI:511
def: "A glucuronic acid that has formula C12H18O13." []
synonym: "(beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-beta-D-glucuronosyl-D-glucuronate" RELATED [ChEBI:]
synonym: "1,2-beta-D-Glucuronosyl-D-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "C12H18O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMNADAQGVSDVMI-CCLDAEICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33886
is_a: CHEBI:24405
relationship: is_conjugate_acid_of CHEBI:58230

[Term]
id: CHEBI:35145
name: D-glucuronic acid 1-phosphate
def: "A uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position." []
synonym: "1-O-phosphono-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35139
relationship: is_conjugate_acid_of CHEBI:28547

[Term]
id: CHEBI:16787
name: 1-phospho-alpha-D-glucuronic acid
alt_id: CHEBI:19090
alt_id: CHEBI:681
alt_id: CHEBI:11294
def: "The 1-O-phospho derivative of alpha-D-glucuronic acid." []
synonym: "1-O-phosphono-alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phospho-alpha-D-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "1-phospho-alpha-D-glucuronic acid" EXACT [UniProt:]
synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-QIUUJYRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33886
is_a: CHEBI:35145
relationship: is_conjugate_acid_of CHEBI:57897

[Term]
id: CHEBI:18268
name: D-glucurono-6,3-lactone
alt_id: CHEBI:21018
alt_id: CHEBI:4181
alt_id: CHEBI:12976
def: "A glucuronolactone that has formula C6H8O6." []
synonym: "D-Glucofuranuronic acid, gamma-lactone" RELATED [ChemIDplus:]
synonym: "Glucurolactone" RELATED [ChemIDplus:]
synonym: "D-Glucuronic acid lactone" RELATED [ChemIDplus:]
synonym: "D-glucurono-6,3-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucurone" RELATED [KEGG COMPOUND:]
synonym: "D-Glucurono-3,6-lactone" RELATED [KEGG COMPOUND:]
synonym: "Glucurone" RELATED [KEGG COMPOUND:]
synonym: "D-Glucuronolactone" RELATED [KEGG COMPOUND:]
synonym: "Glucofuranurono-6,3-lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYUXSRADSPPKRZ-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24301

[Term]
id: CHEBI:17039
name: D-glucurono-6,2-lactone
alt_id: CHEBI:12977
alt_id: CHEBI:4180
alt_id: CHEBI:21019
def: "A glucuronolactone that has formula C6H8O6." []
synonym: "D-glucurono-6,2-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucurono-6,2-lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBQGSJDKHSBLDG-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24301

[Term]
id: CHEBI:47952
name: D-glucopyranuronic acid
def: "A D-glucuronic acid in cyclic pyranose form." []
synonym: "D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucuronic acid" RELATED [UniProt:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-AQKNRBDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4178
relationship: is_conjugate_acid_of CHEBI:58720

[Term]
id: CHEBI:42717
name: alpha-D-glucuronic acid
alt_id: CHEBI:42714
alt_id: CHEBI:35182
def: "A D-glucopyranuronic acid that has formula C6H10O7." []
synonym: "D-GLUCURONIC ACID" RELATED [PDBeChem:]
synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [PDBeChem:]
synonym: "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47952

[Term]
id: CHEBI:17200
name: UDP-alpha-D-glucuronic acid
alt_id: CHEBI:22104
alt_id: CHEBI:46309
alt_id: CHEBI:13489
alt_id: CHEBI:9846
alt_id: CHEBI:13506
def: "A UDP-sugar having alpha-D-glucuronic acid as the sugar component." []
synonym: "uridine diphosphate glucuronic acid" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" RELATED [PDBeChem:]
synonym: "UDP-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "UDP-D-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "UDPglucuronate" RELATED [KEGG COMPOUND:]
synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
relationship: is_conjugate_acid_of CHEBI:58052

[Term]
id: CHEBI:48402
name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid
def: "A UDP-sugar that has formula C19H28N4O18P2." []
synonym: "UDP-alpha-D-GlcNAc3NAcA" RELATED [JCBN:]
synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-LTMKHLKMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58745
is_a: CHEBI:17297

[Term]
id: CHEBI:28860
name: beta-D-glucuronic acid
alt_id: CHEBI:40973
alt_id: CHEBI:21016
alt_id: CHEBI:10395
def: "A D-glucopyranuronic acid that has formula C6H10O7." []
synonym: "beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucuronic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucopyranuronic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-QIUUJYRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47952

[Term]
id: CHEBI:53688
name: methyl beta-D-glucuronoside
def: "Derivative of beta-D-glucuronic acid in which a methoxy- group occurs at the anomeric carbon." []
synonym: "beta-methyl-D-glucuronoside" RELATED [ChEBI:]
synonym: "methyl beta-D-glucuronoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl-beta-D-glucuronoside" RELATED [ChEBI:]
synonym: "C7H12O7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOFXVYGDIRCHEQ-GHQVIJFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24298

[Term]
id: CHEBI:59383
name: 2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA
def: "An amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position." []
synonym: "4-O-(4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:]
synonym: "4-O-(4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:]
synonym: "4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid" RELATED [IUPAC:]
synonym: "GPL-25 terminal disaccharide" RELATED [ChEBI:]
synonym: "2-Me-alpha-L-Fuc4NAc-(1->4)-beta-D-GlcA" RELATED [ChEBI:]
synonym: "4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl-(1->4)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNQNSKKTSAQQTD-WESIPVNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:17831
name: heparosan-N-sulfate D-glucuronic acid
alt_id: CHEBI:5668
alt_id: CHEBI:14391
alt_id: CHEBI:24509
def: "A heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages." []
synonym: "poly[(1->4)-beta-D-glucuronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:]
synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->]n" RELATED [ChEBI:]
synonym: "[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->]n" RELATED [ChEBI:]
synonym: "poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heparosan-N-sulfate D-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "heparosan-N-sulfate D-glucuronate" RELATED [UniProt:]
synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35721
is_a: CHEBI:33886
is_a: CHEBI:47952
relationship: is_conjugate_acid_of CHEBI:58287

[Term]
id: CHEBI:60476
name: 1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine
def: "A glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen." []
synonym: "(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-glucuronyl ceramide" RELATED [ChEBI:]
synonym: "C38H73NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRPOZWRRAFKYMQ-QFXMZCDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:62819
name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->]n
def: "A glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosamine units joined by (1->4)-linkages. The capsular polysaccharide produced by the E. coli K5 strain." []
synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "(GlcNAc-GlcA)n" RELATED [ChEBI:]
synonym: "K5" RELATED [ChEBI:]
synonym: "poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C14H21NO11)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:62820
name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc6OS-(1->]n
def: "A sulfated glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosamine units, variably O-sulfated at the 6-position of the glucosamine residues and joined by (1->4)-linkages. The structure provided is representative and shows the most common repeating unit" []
synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc6OS-(1->]n" RELATED [ChEBI:]
synonym: "(C15H23NO13)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35722

[Term]
id: CHEBI:62821
name: [4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS6OS-(1->]n
def: "A sulfated glycosaminoglycan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units, variably O-sulfated at the 6-position of the glucosamine residues and joined by (1->4)-linkages. The structure provided is representative and shows the most common repeating unit" []
synonym: "[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS6OS-(1->]n" RELATED [ChEBI:]
synonym: "(C12H19NO16)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35722

[Term]
id: CHEBI:47953
name: aldehydo-D-glucuronic acid
def: "A D-glucuronic acid that has formula C6H10O7." []
synonym: "D-glucuronic acid" RELATED [ChemIDplus:]
synonym: "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:]
synonym: "aldehydo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-QTBDOELSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4178

[Term]
id: CHEBI:60288
name: D-glucuronic acid 3-sulfate
def: "D-glucuronic acid esterified at O-3 by sulfuric acid." []
synonym: "3-O-sulfo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Sulfoglucuronic acid" RELATED [ChemIDplus:]
synonym: "D-glucuronic acid 3-(hydrogen sulfate)" RELATED [ChEBI:]
synonym: "C6H10O10S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLJXFFATZRGSBR-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:50923
name: 5-deoxy-D-glucuronic acid
def: "The 5-deoxygenated analogue of D-glucuronic acid." []
synonym: "5-Deoxy glucuronic acid" RELATED [KEGG COMPOUND:]
synonym: "5-deoxy-D-xylo-hexuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPITTXOWHLWIEK-IWGUZYHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33886
relationship: is_conjugate_acid_of CHEBI:58852

[Term]
id: CHEBI:52775
name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid
def: "A UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component." []
synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronic acid] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:15886
relationship: is_conjugate_acid_of CHEBI:58900

[Term]
id: CHEBI:62410
name: UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid
def: "A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucopyranuronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-GlcNAc3NA" RELATED [ChEBI:]
synonym: "C17H26N4O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRAQYLXLCYIZBB-HHKCBAECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:62245

[Term]
id: CHEBI:62424
name: UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid
def: "A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-ulosepyranuronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQYJGWJSECSVLP-AZKAKUJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:62250

[Term]
id: CHEBI:28870
name: 1-O-all-trans-retinoyl-beta-glucuronic acid
alt_id: CHEBI:22350
alt_id: CHEBI:10196
def: "A glucuronic acid that has formula C26H36O8." []
synonym: "O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Retinoyl glucuronide" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Retinoyl-beta-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C26H36O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTGFYEHKPMOVNE-NEFMKCFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33886

[Term]
id: CHEBI:22872
name: (glucosyluronic acid)bilirubin
synonym: "(glucosyluronic acid)bilirubins" RELATED [ChEBI:]
synonym: "bilirubin glucuronosides" RELATED [ChEBI:]
is_a: CHEBI:33886

[Term]
id: CHEBI:18392
name: bis(beta-glucosyluronic acid)bilirubin
alt_id: CHEBI:22871
alt_id: CHEBI:13899
alt_id: CHEBI:22873
alt_id: CHEBI:3100
def: "A (glucosyluronic acid)bilirubin that has formula C45H52N4O18." []
synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bilirubin-bisglucuronoside" RELATED [KEGG COMPOUND:]
synonym: "Bilirubin beta-diglucuronide" RELATED [KEGG COMPOUND:]
synonym: "C45H52N4O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58471
is_a: CHEBI:22872

[Term]
id: CHEBI:16427
name: mono(glucosyluronic acid)bilirubin
alt_id: CHEBI:22874
alt_id: CHEBI:3101
alt_id: CHEBI:13900
def: "A (glucosyluronic acid)bilirubin that has formula C39H44N4O12." []
synonym: "1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bilirubin glucuronide" RELATED [ChemIDplus:]
synonym: "Bilirubin glucuronate" RELATED [ChemIDplus:]
synonym: "Bilirubin-glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "Bilirubin monoglucuronide" RELATED [KEGG COMPOUND:]
synonym: "C39H44N4O12" RELATED FORMULA [ChEBI:]
synonym: "C39H44N4O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBDURHEPGRPSR-GEADQAOESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57767
is_a: CHEBI:22872

[Term]
id: CHEBI:33896
name: guluronic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:24464
name: guluronic acid
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33816
is_a: CHEBI:33896

[Term]
id: CHEBI:28378
name: L-guluronic acid
alt_id: CHEBI:6238
alt_id: CHEBI:21322
def: "A guluronic acid that has formula C6H10O7." []
synonym: "L-guluronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Guluronic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33817
is_a: CHEBI:24464

[Term]
id: CHEBI:33897
name: iduronic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:24769
name: iduronic acid
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33820
is_a: CHEBI:33897

[Term]
id: CHEBI:28481
name: L-iduronic acid
alt_id: CHEBI:6252
alt_id: CHEBI:21341
def: "An iduronic acid that has formula C6H10O7." []
synonym: "L-iduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Iduronic acid" EXACT [KEGG COMPOUND:]
synonym: "D-ido-hexuronic acid" RELATED [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:21338
is_a: CHEBI:24769

[Term]
id: CHEBI:27890
name: L-iduronic acid 2-sulfate
alt_id: CHEBI:21339
alt_id: CHEBI:6251
def: "A monosaccharide sulfate that has formula C6H10O10S." []
synonym: "L-Iduronic acid, 2-(hydrogen sulfate)" RELATED [ChemIDplus:]
synonym: "2-O-sulfo-L-iduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iduronate 2-sulfate" RELATED [ChemIDplus:]
synonym: "L-Iduronate 2-sulfate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PURMPUDWXOWORS-SKNVOMKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:47902
name: idopyranuronic acid
synonym: "idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24769

[Term]
id: CHEBI:47903
name: L-idopyranuronic acid
def: "An idopyranuronic acid that has formula C6H10O7." []
synonym: "L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-HNFCZKTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47902

[Term]
id: CHEBI:43394
name: alpha-L-iduronic acid
def: "A L-idopyranuronic acid that has formula C6H10O7." []
synonym: "L-IDURONIC ACID" RELATED [PDBeChem:]
synonym: "alpha-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-VCSGLWQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47903

[Term]
id: CHEBI:17174
name: heparosan N-sulfate L-iduronic acid
alt_id: CHEBI:24510
alt_id: CHEBI:14392
alt_id: CHEBI:5669
def: "A heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages." []
synonym: "poly[(1->4)-(alpha-L-idopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "[4)-alpha-L-IdopA-(1->4)-alpha-D-GlcpNS-(1->]n" RELATED [ChEBI:]
synonym: "poly[(1->4)-alpha-L-iduronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:]
synonym: "[4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS-(1->]n" RELATED [ChEBI:]
synonym: "heparosan-N-sulfate L-iduronate" RELATED [UniProt:]
synonym: "Heparosan-N-sulfate L-iduronate" RELATED [KEGG COMPOUND:]
synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35721
is_a: CHEBI:33897
relationship: is_conjugate_acid_of CHEBI:58041

[Term]
id: CHEBI:33898
name: mannuronic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:25176
name: mannuronic acid
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33821
is_a: CHEBI:33898

[Term]
id: CHEBI:16224
name: D-mannuronic acid
alt_id: CHEBI:21064
alt_id: CHEBI:4214
def: "A mannuronic acid that has formula C6H10O7." []
synonym: "D-mannuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Mannuronic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25176
relationship: is_conjugate_acid_of CHEBI:30624

[Term]
id: CHEBI:33899
name: tagaturonic acids
is_a: CHEBI:24592

[Term]
id: CHEBI:26845
name: tagaturonic acid
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33899

[Term]
id: CHEBI:21099
name: D-tagaturonic acid
def: "A tagaturonic acid that has formula C6H10O7." []
synonym: "D-arabino-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-WDCZJNDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26845
relationship: is_conjugate_acid_of CHEBI:17886

[Term]
id: CHEBI:62476
name: 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose
def: "A glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose." []
synonym: "6-deoxy-2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "C12H18O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBUKNNGDHZLXKG-UYKOWFBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24592
is_a: CHEBI:55333
relationship: is_conjugate_acid_of CHEBI:62478

[Term]
id: CHEBI:62479
name: 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid
def: "A hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer)." []
synonym: "(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid" RELATED [ChEBI:]
synonym: "4-deoxy-L-threo-5-hexosulose-uronic acid" RELATED [ChEBI:]
synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-beta-L-threo-hex-4-enopyranuronose" RELATED [ChEBI:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKKJSVSFCTLRY-DJSBZWDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24592
relationship: is_conjugate_acid_of CHEBI:62482

[Term]
id: CHEBI:33807
name: penturonic acid
synonym: "penturonic acid" EXACT [ChEBI:]
synonym: "penturonic acids" RELATED [ChEBI:]
is_a: CHEBI:27252

[Term]
id: CHEBI:33550
name: xyluronic acid
alt_id: CHEBI:27357
alt_id: CHEBI:27356
synonym: "C5H8O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33807

[Term]
id: CHEBI:46646
name: D-xyluronic acid
def: "A xyluronic acid that has formula C5H8O6." []
synonym: "D-xyluronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQUZNVATTCZTQO-NUNKFHFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33550

[Term]
id: CHEBI:41893
name: 4-deoxy-Delta(4)-beta-D-GlcpA
def: "A uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5." []
synonym: "4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID" RELATED [PDBeChem:]
synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKKJSVSFCTLRY-YKKSOZKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27252

[Term]
id: CHEBI:25432
name: muramic acids
is_a: CHEBI:28963
is_a: CHEBI:33720

[Term]
id: CHEBI:28118
name: muramic acid
alt_id: CHEBI:25431
synonym: "Muraminsaeure" RELATED [ChEBI:]
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mur" RELATED [JCBN:]
synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [JCBN:]
synonym: "muramic acid" EXACT [JCBN:]
synonym: "3-O-alpha-carboxyethyl-D-glucosamine" RELATED [ChEBI:]
synonym: "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [ChEBI:]
synonym: "C9H17NO7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33986
is_a: CHEBI:25432

[Term]
id: CHEBI:7027
name: 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
def: "A muramic acid that has formula C9H17NO7." []
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Muramic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "3-O-alpha-Carboxyethyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C9H17NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-PGYHGBPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28118

[Term]
id: CHEBI:44312
name: beta-muramic acid
def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." []
synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [JCBN:]
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "MURAMIC ACID" RELATED [PDBeChem:]
synonym: "beta-muramic acid" EXACT [JCBN:]
synonym: "C9H17NO7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-KTZFPWNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7027

[Term]
id: CHEBI:40729
name: N-acetyl-beta-muramic acid
def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-N-ACETYLMURAMIC ACID" RELATED [PDBeChem:]
synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C11H19NO8" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21615

[Term]
id: CHEBI:40666
name: 1,6-anhydro-N-acetyl-beta-muramic acid
def: "The 1,6-anhydro-derivative of N-acetyl-beta-muramic acid." []
synonym: "1,6-anhMurNAc" RELATED [ChEBI:]
synonym: "1,6-anhydro-N-acetyl-muramic acid" RELATED [ChEBI:]
synonym: "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" RELATED [IUPAC:]
synonym: "1,6-anhydro-N-acetylmuramic acid" RELATED [ChEBI:]
synonym: "C11H17NO7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFEGYUMHFZOYIY-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557
relationship: is_conjugate_acid_of CHEBI:58690

[Term]
id: CHEBI:47967
name: N-acetyl-beta-muramic acid 6-phosphate
def: "A N-acetylmuramic acid 6-phosphate that has formula C11H20NO11P." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose  6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-YVNCZSHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47968
relationship: is_conjugate_acid_of CHEBI:58721

[Term]
id: CHEBI:21615
name: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
def: "A N-acetylmuramic acid that has formula C11H19NO8." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylmuramic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H19NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-MKFCKLDKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28881
is_a: CHEBI:47965

[Term]
id: CHEBI:47571
name: N-acetyl-alpha-muramic acid
def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." []
synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [PDBeChem:]
synonym: "N-ACETYLMURAMIC ACID" RELATED [PDBeChem:]
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19NO8" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-MDMHTWEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21615
relationship: is_conjugate_acid_of CHEBI:47979

[Term]
id: CHEBI:47969
name: alpha-muramic acid
def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." []
synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [JCBN:]
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-GLPGPYIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7027

[Term]
id: CHEBI:47970
name: aldehydo-muramic acid
def: "A muramic acid that has formula C9H17NO7." []
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZHZYDXMAKUKNS-OZRXBMAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28118

[Term]
id: CHEBI:47966
name: aldehydo-N-acetylmuramic acid
def: "A N-acetylmuramic acid that has formula C11H19NO8." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylmuramic acid" RELATED [ChemIDplus:]
synonym: "(R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose" RELATED [ChemIDplus:]
synonym: "C11H19NO8" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOARVSUSWULNDI-TVVSKHENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47965

[Term]
id: CHEBI:47965
name: N-acetylmuramic acid
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylmuramic acid" RELATED [ChemIDplus:]
synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [IUPAC:]
synonym: "C11H19NO8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25432
relationship: is_conjugate_acid_of CHEBI:47978

[Term]
id: CHEBI:47968
name: N-acetylmuramic acid 6-phosphate
def: "A muramic acid that has formula C11H20NO11P." []
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose  6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "MurNAc-6-P" RELATED [ChEBI:]
synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-MKFCKLDKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58722
is_a: CHEBI:25432

[Term]
id: CHEBI:37696
name: carbohydrate acid ester
synonym: "carbohydrate acid esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:63299

[Term]
id: CHEBI:15880
name: S-methyl 3-phospho-1-thio-D-glycerate
alt_id: CHEBI:22055
alt_id: CHEBI:12749
alt_id: CHEBI:8964
def: "The methyl thiolester of 3-phospho-1-thio-D-glyceric acid." []
synonym: "S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl-3-phospho-1-thio-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "C4H9O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSSDMJHMYISZJU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37696
is_a: CHEBI:37702
is_a: CHEBI:51277
relationship: is_conjugate_acid_of CHEBI:57551

[Term]
id: CHEBI:17163
name: S-methyl D-thioglycerate
alt_id: CHEBI:12748
alt_id: CHEBI:8963
alt_id: CHEBI:22054
def: "A carbohydrate acid ester that has formula C4H8O3S." []
synonym: "S-methyl (2R)-2,3-dihydroxypropanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl-1-thio-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "C4H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC(=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKHCZJYTWZIFMC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37696
is_a: CHEBI:51277

[Term]
id: CHEBI:63014
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CO2Me
def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre." []
synonym: "methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}ethyl)sulfanyl]propanoate" RELATED [ChEBI:]
synonym: "2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "Galalpha1-4Galbeta1-4Glcbeta-O-CETE" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O-CETE" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CO2Me" RELATED [ChEBI:]
synonym: "methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O-CETE" RELATED [ChEBI:]
synonym: "C24H42O18S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O18S/c1-36-12(28)2-4-43-5-3-37-22-18(34)15(31)20(10(7-26)39-22)42-24-19(35)16(32)21(11(8-27)40-24)41-23-17(33)14(30)13(29)9(6-25)38-23/h9-11,13-27,29-35H,2-8H2,1H3/t9-,10-,11-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLNBODFVZWIDY-HZUJBJQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:37696
is_a: CHEBI:22327

[Term]
id: CHEBI:63015
name: alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CO2Me
def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre." []
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CO2Me" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-O-CETE" RELATED [ChEBI:]
synonym: "2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl]oxy}ethyl)sulfanyl]propanoate" RELATED [ChEBI:]
synonym: "Galalpha1-4Galbeta-O-CETE" RELATED [ChEBI:]
synonym: "methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-methoxycarbonylethylthio)ethyl 4-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O-CETE" RELATED [ChEBI:]
synonym: "C18H32O13S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13S/c1-27-10(21)2-4-32-5-3-28-17-15(26)13(24)16(9(7-20)30-17)31-18-14(25)12(23)11(22)8(6-19)29-18/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUKMGDDIIPRPIT-IUFQMOGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:37696
is_a: CHEBI:22327

[Term]
id: CHEBI:59201
name: (2xi)-D-gluco-heptonic acid
def: "An unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid." []
synonym: "(2xi)-D-glycero-D-ido-heptonic acid" RELATED [ChEBI:]
synonym: "(2xi)-D-glycero-D-gulo-heptonic acid" RELATED [ChEBI:]
synonym: "(2xi)-D-gluco-heptonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWMLJOLKUYYJFJ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59200
is_a: CHEBI:33720

[Term]
id: CHEBI:59348
name: alpha-D-Ko
def: "An octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo)." []
synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ko" RELATED [ChEBI:]
synonym: "C8H14O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQQWVQCNFJXTNV-CXERMUKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:33919

[Term]
id: CHEBI:61001
name: 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid
def: "A carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid." []
synonym: "(2R)-3-hydroxy-2-[(6-O-phosphono-alpha-D-mannopyranosyl)oxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720
relationship: is_conjugate_acid_of CHEBI:60331

[Term]
id: CHEBI:60940
name: D-mannosyl-D-glyceric acid
def: "A D-mannoside of D-glyceric acid." []
synonym: "D-mannosyl-D-glyceric acids" RELATED [ChEBI:]
synonym: "mannosylglyceric acid" RELATED [ChEBI:]
synonym: "mannosylglycerate" RELATED [ChEBI:]
synonym: "mannosylglyceric acids" RELATED [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:25169

[Term]
id: CHEBI:15847
name: 2-(alpha-D-mannosyl)-D-glyceric acid
alt_id: CHEBI:11403
alt_id: CHEBI:851
def: "A D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position." []
synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-mannosyl)-D-glyceric acid" EXACT [UniProt:]
synonym: "2(alpha-D-Mannosyl)-D-glycerate" RELATED [KEGG COMPOUND:]
synonym: "alpha-Mannosylglycerate" RELATED [KEGG COMPOUND:]
synonym: "C9H16O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDXCFDOPXBPUJC-SAYMMRJXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57541
is_a: CHEBI:60940

[Term]
id: CHEBI:61747
name: 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose
def: "A carbohydrate acid consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions." []
synonym: "D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:]
synonym: "4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-pyruvylated D-galactose" RELATED [ChEBI:]
synonym: "C9H14O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVVFNJUJKXWFAU-BTMCJACJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:35381

[Term]
id: CHEBI:61745
name: 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactose
def: "A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having beta-configuration at the anomeric centre." []
synonym: "4,6pyDGalbeta R isomer" RELATED [ChEBI:]
synonym: "4,6-pyruvylated beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:]
synonym: "4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVVFNJUJKXWFAU-CECBSOHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61747

[Term]
id: CHEBI:60659
name: 4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactose
def: "A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having alpha-configuration at the anomeric centre." []
synonym: "4,6pyDGalalpha R isomer" RELATED [ChEBI:]
synonym: "4,6-Pyruvylated D-galactose" RELATED [SUBMITTER:]
synonym: "Galactose 4,6-pyruvate acetal" RELATED [SUBMITTER:]
synonym: "4,6-Pydga" RELATED [SUBMITTER:]
synonym: "4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactopyranose, 4,6-O-(1-carboxyethylidene)-" RELATED [SUBMITTER:]
synonym: "alpha-D-galactose 4,6-pyruvate acetal" RELATED [ChEBI:]
synonym: "4,6-Pyruvylated galactose" RELATED [ChemIDplus:]
synonym: "C9H14O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVVFNJUJKXWFAU-SAYMMRJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61747

[Term]
id: CHEBI:61738
name: 4,6-pyr-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-L-Rhap
def: "An amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position." []
synonym: "4,6-pyr-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:]
synonym: "4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:]
synonym: "2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H37NO17" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO17/c1-6-16(13(29)14(30)19(32)36-6)39-21-15(31)18(11(27)8(4-25)37-21)40-20-10(24-7(2)26)12(28)17-9(38-20)5-35-23(3,41-17)22(33)34/h6,8-21,25,27-32H,4-5H2,1-3H3,(H,24,26)(H,33,34)/t6-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXUMBBXUKYGVPE-GNLDZZJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:33720

[Term]
id: CHEBI:61751
name: 3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactose
def: "A carbohydrate acid consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions." []
synonym: "3,4-Pyruvylated D-galactose" RELATED [ChemIDplus:]
synonym: "3,4-Pydgal" RELATED [ChemIDplus:]
synonym: "beta-D-galactose 3,4-pyruvate acetal" RELATED [ChEBI:]
synonym: "3,4-Pyruvylated galactose" RELATED [ChemIDplus:]
synonym: "3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLSAAUGREIROIS-BDIBXJNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720

[Term]
id: CHEBI:62763
name: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp
def: "A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively." []
synonym: "beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C24H38O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMDPLHPAGLYHCI-DPADXCMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126
is_a: CHEBI:33720
relationship: is_conjugate_acid_of CHEBI:63254

[Term]
id: CHEBI:62951
name: alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc-(CH2)5CO2H
def: "A glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group." []
synonym: "6-{[alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl]oxy}hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc-(CH2)5CO2H p" RELATED [ChEBI:]
synonym: "6-{[alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl]oxy}hexanoic acid" RELATED [ChEBI:]
synonym: "C26H45NO18" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO18/c1-10(31)27-15-18(36)22(13(9-30)43-24(15)40-6-4-2-3-5-14(32)33)44-26-21(39)23(17(35)12(8-29)42-26)45-25-20(38)19(37)16(34)11(7-28)41-25/h11-13,15-26,28-30,34-39H,2-9H2,1H3,(H,27,31)(H,32,33)/t11-,12-,13-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24?,25-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMDCZQUSNWPJM-VDYSRVKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33720
is_a: CHEBI:24400

[Term]
id: CHEBI:35742
name: tetracarboxylic acid
def: "An oxoacid containing four carboxy groups." []
synonym: "tetracarboxylic acids" RELATED [ChEBI:]
synonym: "C4H4O8R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:42191
name: ethylenediaminetetraacetic acid
alt_id: CHEBI:4735
alt_id: CHEBI:42189
alt_id: CHEBI:30378
def: "A polyamino carboxylic acid that has formula C10H16N2O8." []
synonym: "edetic acid" RELATED INN [ChemIDplus:]
synonym: "edta" RELATED [IUPAC:]
synonym: "Acide ethylenediaminetetracetique" RELATED [ChemIDplus:]
synonym: "acido edetico" RELATED INN [ChemIDplus:]
synonym: "ethylenediaminetetraacetate" RELATED [IUPAC:]
synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" RELATED [IUPAC:]
synonym: "acidum edeticum" RELATED INN [ChemIDplus:]
synonym: "EDTA, ion(4-)" RELATED [ChemIDplus:]
synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" RELATED [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide edetique" RELATED INN [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylenediaminetetraacetic acid" EXACT [KEGG COMPOUND:]
synonym: "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)" RELATED [NIST Chemistry WebBook:]
synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC:]
synonym: "H4edta" RELATED [IUPAC:]
synonym: "Edetic acid" RELATED [KEGG COMPOUND:]
synonym: "EDTA" RELATED [KEGG COMPOUND:]
synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" RELATED [PDBeChem:]
synonym: "C10H16N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60892
relationship: is_conjugate_acid_of CHEBI:63131
is_a: CHEBI:35742
is_a: CHEBI:31577

[Term]
id: CHEBI:30740
name: ethylene glycol bis(2-aminoethyl)tetraacetic acid
def: "A tetracarboxylic acid that has formula C14H24N2O10." []
synonym: "EGTA" RELATED [ChemIDplus:]
synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:]
synonym: "H4egta" RELATED [IUPAC:]
synonym: "Egtazic acid" RELATED [ChemIDplus:]
synonym: "[ethylenebis(oxyethylenenitrilo)]tetraacetic acid" RELATED [ChEBI:]
synonym: "ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:]
synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid" RELATED [ChemIDplus:]
synonym: "C14H24N2O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEFVIWRASFVYLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742

[Term]
id: CHEBI:33024
name: H4atta
def: "A tetracarboxylic acid that has formula C39H33N5O8." []
synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetic acid" RELATED [IUPAC:]
synonym: "[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)" RELATED [ChEBI:]
synonym: "ATTA" RELATED [ChEBI:]
synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H33N5O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOFLZRMKTMLSMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742
relationship: is_conjugate_acid_of CHEBI:33027

[Term]
id: CHEBI:38224
name: fumonisin
def: "A family of toxins produced by several species of Fusarium moulds which occur mainly in maize." []
synonym: "fumonisin" EXACT [ChEBI:]
synonym: "fumonisins" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:35742
relationship: has_parent_hydride CHEBI:43619

[Term]
id: CHEBI:38221
name: fumonisin B1
def: "A diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol." []
synonym: "Fumonisin B1" EXACT [ChemIDplus:]
synonym: "Macrofusine" RELATED [ChemIDplus:]
synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "FB1" RELATED [ChEBI:]
synonym: "C34H59NO15" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVBUBMSSQKOIBE-DSLOAKGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38224
is_a: CHEBI:50994
is_a: CHEBI:51307
relationship: is_conjugate_acid_of CHEBI:62554

[Term]
id: CHEBI:38225
name: fumonisin B2
def: "A fumonisin that has formula C34H59NO14." []
synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fumonisin B2" EXACT [ChemIDplus:]
synonym: "C34H59NO14" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXDPXZQHTDAXOZ-STOIETHLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38224

[Term]
id: CHEBI:15438
name: coproporphyrinogen
alt_id: CHEBI:14019
alt_id: CHEBI:23387
alt_id: CHEBI:3878
synonym: "coproporphyrinogens" RELATED [ChEBI:]
synonym: "Coproporphyrinogen" EXACT [KEGG COMPOUND:]
synonym: "C36H44N4O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35742
is_a: CHEBI:36321

[Term]
id: CHEBI:28607
name: coproporphyrinogen I
alt_id: CHEBI:3879
alt_id: CHEBI:39643
alt_id: CHEBI:23385
def: "A coproporphyrinogen that has formula C36H44N4O8." []
synonym: "Coproporphyrinogen I" EXACT [KEGG COMPOUND:]
synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:]
synonym: "3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid" RELATED [PDBeChem:]
synonym: "COPROPORPHYRIN I" RELATED [PDBeChem:]
synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62631
is_a: CHEBI:15438

[Term]
id: CHEBI:15439
name: coproporphyrinogen III
alt_id: CHEBI:14020
alt_id: CHEBI:23386
alt_id: CHEBI:41560
alt_id: CHEBI:3880
def: "A coproporphyrinogen that has formula C36H44N4O8." []
synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:]
synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:]
synonym: "COPROPORPHYRIN III" RELATED [PDBeChem:]
synonym: "3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid" RELATED [PDBeChem:]
synonym: "Coproporphyrinogen III" EXACT [KEGG COMPOUND:]
synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57309
is_a: CHEBI:15438

[Term]
id: CHEBI:59055
name: (S)-1-(4-bromoacetamidobenzyl)EDTA
def: "A tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration." []
synonym: "1-(para-Bromoacetamidobenzyl)edta" RELATED [ChemIDplus:]
synonym: "2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acid" RELATED [ChEBI:]
synonym: "N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamide" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-{[(2S)-3-{4-[(bromoacetyl)amino]phenyl}propane-1,2-diyl]dinitrilo}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe-BABE" RELATED [SUBMITTER:]
synonym: "C19H24BrN3O9" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOQPQBGCWBEYEV-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742

[Term]
id: CHEBI:42122
name: (S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA
def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position." []
synonym: "(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:]
synonym: "2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H41N5O10S" RELATED FORMULA [ChEBI:]
synonym: "OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMSNEOWGSKSXKR-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52898
is_a: CHEBI:35742

[Term]
id: CHEBI:42034
name: (S)-2-(4-nitrobenzyl)-DOTA
def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position." []
synonym: "2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:]
synonym: "C23H33N5O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQWOBSHRAUJBNP-IBGZPJMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52898
is_a: CHEBI:35742
is_a: CHEBI:35716

[Term]
id: CHEBI:42433
name: 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
def: "A chiral tetracarboxylic acid consisting of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position." []
synonym: "Eotube" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid" RELATED [ChEBI:]
synonym: "Hydroxyethylthiourea-benzyl-edta" RELATED [ChemIDplus:]
synonym: "2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid" RELATED [PDB:]
synonym: "C20H28N4O9S" RELATED FORMULA [ChEBI:]
synonym: "OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQYGLZAKNWQTCV-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742
is_a: CHEBI:51276

[Term]
id: CHEBI:42121
name: dipyrromethane cofactor
alt_id: CHEBI:42120
alt_id: CHEBI:30410
def: "A tetracarboxylic acid that has formula C20H24N2O8." []
synonym: "3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "DIPYRROMETHANE COFACTOR" EXACT [PDBeChem:]
synonym: "3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane" RELATED [COMe:]
synonym: "3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N2O8" RELATED FORMULA [PDBeChem:]
synonym: "Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCAXMKQKEYTFDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36319
relationship: is_conjugate_acid_of CHEBI:60342
is_a: CHEBI:35742

[Term]
id: CHEBI:60547
name: azo-isophthaloyl-(Gly)2-(Leu)2
def: "The tetraamide obtained from formal condensation of azobenzene-3,3',5,5'-tetracarboxylic acid with two glycines and two leucines." []
synonym: "2,2'-[(E)-diazene-1,2-diylbis({5-[(carboxymethyl)carbamoyl]benzene-3,1-diyl}carbonylimino)]bis(4-methylpentanoic acid)" RELATED [ChEBI:]
synonym: "azo-isothaloyl-glycine-leucine" RELATED [ChEBI:]
synonym: "C32H38N6O12" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(NC(=O)c1cc(cc(c1)C(=O)NCC(O)=O)\\N=N\\c1cc(cc(c1)C(=O)NC(CC(C)C)C(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H38N6O12/c1-15(2)5-23(31(47)48)35-29(45)19-7-17(27(43)33-13-25(39)40)9-21(11-19)37-38-22-10-18(28(44)34-14-26(41)42)8-20(12-22)30(46)36-24(32(49)50)6-16(3)4/h7-12,15-16,23-24H,5-6,13-14H2,1-4H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,47,48)(H,49,50)/b38-37+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZFZUKHFUNRPIL-HEFFKOSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22682
is_a: CHEBI:35742

[Term]
id: CHEBI:60780
name: (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
def: "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer)." []
synonym: "(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,6Z,12Z,17Z,19R,20S)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid" RELATED [IUPAC:]
synonym: "(4S,4aR)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid" RELATED [ChEBI:]
synonym: "C38H36N4O8" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOYFLSPMQPPZHQ-SMIRBHDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742
is_a: CHEBI:52187

[Term]
id: CHEBI:60778
name: (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid
def: "The 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." []
synonym: "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester" RELATED [ChEBI:]
synonym: "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNCZEEFHIBYYSK-SUPIZNKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52187
is_a: CHEBI:33308
is_a: CHEBI:33575

[Term]
id: CHEBI:32293
name: verteporfin
def: "An equimolar mixture of the 9-methyl ester and 13-methyl ester of trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid. It is used as a photosensitizer in photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with neovascular (wet) age-related macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when activated by red (693 nm) laser light in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels." []
synonym: "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester" RELATED [ChEBI:]
synonym: "verteporfin" RELATED INN [ChemIDplus:]
synonym: "Visudyne" RELATED BRAND_NAME [ChemIDplus:]
synonym: "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester" RELATED [ChEBI:]
synonym: "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester" RELATED [ChEBI:]
synonym: "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:60775
name: (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
def: "The 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." []
synonym: "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester" RELATED [ChEBI:]
synonym: "(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCQHFRFEJXRZDF-YWANUUMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52187
is_a: CHEBI:33308
is_a: CHEBI:33575

[Term]
id: CHEBI:60781
name: (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
def: "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer)." []
synonym: "(1Z,6Z,12Z,17Z,19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid" RELATED [IUPAC:]
synonym: "(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid" RELATED [ChEBI:]
synonym: "C38H36N4O8" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOYFLSPMQPPZHQ-QMTPWJOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35742
is_a: CHEBI:52187

[Term]
id: CHEBI:60779
name: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid
def: "The 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." []
synonym: "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester" RELATED [ChEBI:]
synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNCZEEFHIBYYSK-SFOJKEPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52187
is_a: CHEBI:33308
is_a: CHEBI:33575

[Term]
id: CHEBI:60776
name: (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
def: "The 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." []
synonym: "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester" RELATED [ChEBI:]
synonym: "C41H42N4O8" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCQHFRFEJXRZDF-BMADBYGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52187
is_a: CHEBI:33308
is_a: CHEBI:33575

[Term]
id: CHEBI:60888
name: BAPTA
def: "A polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene." []
synonym: "Bapeta" RELATED [ChemIDplus:]
synonym: "1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "C22H24N2O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTEDXVNDVHYDQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60892
is_a: CHEBI:35742

[Term]
id: CHEBI:60889
name: 5,5'-dimethyl-BAPTA
def: "A polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'." []
synonym: "5,5'-Dimethyl-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetate" RELATED [ChemIDplus:]
synonym: "5,5'-Dimethyl-bapta" EXACT [ChemIDplus:]
synonym: "Maptam" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-methyl-2,1-phenylene)nitrilo]}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2-Bapta" RELATED [ChemIDplus:]
synonym: "N,N'-(1,2-ethanediylbis(oxy(4-methyl-2,1-phenylene)))bis(N-(carboxymethyl))glycine" RELATED [ChemIDplus:]
synonym: "Bis(2-amino-5-methylphenoxy)ethane-N,N,N',N'-tetraacetate" RELATED [ChemIDplus:]
synonym: "Dimethyl bis-(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "C24H28N2O10" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOMWLYNXTGNSSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60892

[Term]
id: CHEBI:60890
name: 5,5'-dibromo-BAPTA
def: "A polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'." []
synonym: "N,N'-(1,2-ethanediylbis(oxy(4-bromo-2,1-phenylene)))bis(N-(carboxymethyl))glycine" RELATED [ChemIDplus:]
synonym: "(1,2-Bis(2-bis)(carboxymethyl)amino-5-bromophenoxy)ethane" RELATED [ChemIDplus:]
synonym: "Br2-BAPTA" RELATED [ChEBI:]
synonym: "1,2-Bis(2-bis(2-amino-5-bromophenoxy)ethane)-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-bromo-2,1-phenylene)nitrilo]}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dibromo-bapta" RELATED [ChemIDplus:]
synonym: "5,5'-Dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "C22H22Br2N2O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCTRRYZOCJDOTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60892

[Term]
id: CHEBI:35743
name: pentacarboxylic acid
def: "An oxoacid containing five carboxy groups." []
synonym: "pentacarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:35739
name: pentetic acid
def: "A pentacarboxylic acid that has formula C14H23N3O10." []
synonym: "Complexon V" RELATED [ChemIDplus:]
synonym: "[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]" RELATED [IUPAC:]
synonym: "N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine" RELATED [NIST Chemistry WebBook:]
synonym: "Titriplex V" RELATED [ChemIDplus:]
synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetic acid" RELATED [IUPAC:]
synonym: "pentacarboxymethyldiethylenetriamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethylenetriaminepentacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pentetic acid" EXACT [ChemIDplus:]
synonym: "diethylenetriamine-N,N,N',N'',N''-pentaacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,4,7,7-diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "H5dtpa" RELATED [IUPAC:]
synonym: "DTPA" RELATED [NIST Chemistry WebBook:]
synonym: "C14H23N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35743
relationship: is_conjugate_acid_of CHEBI:35764

[Term]
id: CHEBI:16314
name: N-formylmethanofuran
alt_id: CHEBI:14283
alt_id: CHEBI:21718
alt_id: CHEBI:5157
def: "A pentacarboxylic acid that has formula C35H44N4O16." []
synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formylmethanofuran" RELATED [KEGG COMPOUND:]
synonym: "C35H44N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGBIJPWAWLXPOC-XUJYPJAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35743
relationship: is_conjugate_acid_of CHEBI:57727

[Term]
id: CHEBI:24250
name: gibberellin
synonym: "gibberellins" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36766
is_a: CHEBI:33575

[Term]
id: CHEBI:20858
name: C19-gibberellin
synonym: "C19-gibberellins" RELATED [ChEBI:]
is_a: CHEBI:24250

[Term]
id: CHEBI:28861
name: gibberellin A8
alt_id: CHEBI:1315
alt_id: CHEBI:11666
alt_id: CHEBI:19479
def: "A C19-gibberellin that has formula C19H24O7." []
synonym: "GA8" RELATED [ChEBI:]
synonym: "3beta-hydroxygibberellin A1" RELATED [ChEBI:]
synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta-Hydroxygibberellin 1" RELATED [KEGG COMPOUND:]
synonym: "Gibberellin A8" EXACT [KEGG COMPOUND:]
synonym: "gibberellin 8" RELATED [ChEBI:]
synonym: "C19H24O7" RELATED FORMULA [ChEBI:]
synonym: "C19H24O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRRJZYYGOOHRC-UQJCXHNCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
relationship: is_conjugate_acid_of CHEBI:58594
is_a: CHEBI:20858

[Term]
id: CHEBI:27717
name: gibberellin A1
alt_id: CHEBI:5341
alt_id: CHEBI:14304
alt_id: CHEBI:24235
def: "A C19-gibberellin that has formula C19H24O6." []
synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA1" RELATED [ChEBI:]
synonym: "Gibberellin 1" RELATED [KEGG COMPOUND:]
synonym: "Gibberellin A1" EXACT [KEGG COMPOUND:]
synonym: "C19H24O6" RELATED FORMULA [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLJLRLWOEMWYQK-OBDJNFEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
relationship: is_conjugate_acid_of CHEBI:58524
is_a: CHEBI:20858

[Term]
id: CHEBI:27742
name: gibberellin A20
alt_id: CHEBI:24239
alt_id: CHEBI:14307
alt_id: CHEBI:5345
def: "A C19-gibberellin that has formula C19H24O5." []
synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA20" RELATED [ChEBI:]
synonym: "Gibberellin 20" RELATED [KEGG COMPOUND:]
synonym: "Gibberellin A20" EXACT [KEGG COMPOUND:]
synonym: "C19H24O5" RELATED FORMULA [ChEBI:]
synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXFPYCSNYOFUCH-KQBHUUJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
relationship: is_conjugate_acid_of CHEBI:58526
is_a: CHEBI:20858

[Term]
id: CHEBI:28833
name: gibberellin A3
alt_id: CHEBI:5340
alt_id: CHEBI:24243
def: "A C19-gibberellin that has formula C19H22O6." []
synonym: "GA3" RELATED [ChEBI:]
synonym: "Gibberellinsaeure" RELATED [ChEBI:]
synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A3" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin" RELATED [KEGG COMPOUND:]
synonym: "Gibberellic acid" RELATED [KEGG COMPOUND:]
synonym: "gibberellin 3" RELATED [ChEBI:]
synonym: "GA3" RELATED [ChEBI:]
synonym: "C19H22O6" RELATED FORMULA [ChEBI:]
synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
relationship: is_conjugate_acid_of CHEBI:58590
is_a: CHEBI:20858

[Term]
id: CHEBI:52076
name: gibberellin A3 O-beta-D-glucoside
def: "A beta-D-glucoside that has formula C25H32O11." []
synonym: "(1R,2R,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H32O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUTOEZVIPGBMEA-HRHVLVCKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:59791

[Term]
id: CHEBI:32902
name: gibberellin A4
alt_id: CHEBI:29597
alt_id: CHEBI:42806
alt_id: CHEBI:24244
def: "A C19-gibberellin that has formula C19H24O5." []
synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA4" RELATED [ChemIDplus:]
synonym: "2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone" RELATED [ChemIDplus:]
synonym: "Gibberellin A4" EXACT [KEGG COMPOUND:]
synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GIBBERELLIN A4" EXACT [PDBeChem:]
synonym: "gibberellin 4" RELATED [ChEBI:]
synonym: "C19H24O5" RELATED FORMULA [ChEBI:]
synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSQSQJNRHICNNH-NFMPGMCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
is_a: CHEBI:20858

[Term]
id: CHEBI:32903
name: gibberellin A7
alt_id: CHEBI:24248
alt_id: CHEBI:29603
def: "A C19-gibberellin that has formula C19H22O5." []
synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone" RELATED [ChemIDplus:]
synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA7" RELATED [ChEBI:]
synonym: "gibberellin 7" RELATED [ChEBI:]
synonym: "Gibberellin A7" EXACT [KEGG COMPOUND:]
synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEEGHKWOBVVBTQ-NFMPGMCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:38305
is_a: CHEBI:20858

[Term]
id: CHEBI:36774
name: gibberellin A2
def: "A C19-gibberellin that has formula C19H26O6." []
synonym: "2beta,8alpha-dihydroxy-1alpha,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJDCBRZJXYBPFZ-UIEKCWFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20858
is_a: CHEBI:25000
is_a: CHEBI:38305

[Term]
id: CHEBI:28153
name: gibberellin A2 O-beta-D-glucoside
alt_id: CHEBI:5344
alt_id: CHEBI:24238
alt_id: CHEBI:14306
def: "A beta-D-glucoside that has formula C25H36O11." []
synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta-(beta-D-glucopyranosyloxy)-8alpha-hydroxy-1beta,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36O11" RELATED FORMULA [ChEBI:]
synonym: "C25H34O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTKQZMGIUAMURO-VKFLIQGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:28040
name: gibberellin A29
alt_id: CHEBI:24242
alt_id: CHEBI:5346
def: "A C19-gibberellin that has formula C19H24O6." []
synonym: "GA29" RELATED [ChEBI:]
synonym: "(1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A29" EXACT [KEGG COMPOUND:]
synonym: "C19H24O6" RELATED FORMULA [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKBYHSYZKIAJDA-WWSAFQOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20858
is_a: CHEBI:25000
is_a: CHEBI:38305

[Term]
id: CHEBI:29605
name: gibberellin A9
def: "A C19-gibberellin that has formula C19H24O4." []
synonym: "Gibberellin A9" EXACT [KEGG COMPOUND:]
synonym: "GA9" RELATED [ChEBI:]
synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H24O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHVYWTXXZIFXDT-YGNOGLJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29467
name: 2,3-didehydro-gibberellin A9
def: "A C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9." []
synonym: "2,3-Dehydro-gibberellin A9" RELATED [KEGG COMPOUND:]
synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-2-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Didehydro-gibberellin A9" EXACT [KEGG COMPOUND:]
synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C=CC[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJHXRWOUQCGQAV-YGNOGLJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29602
name: gibberellin A6
def: "A C19-gibberellin that has formula C19H22O6." []
synonym: "Gibberellin A6" EXACT [KEGG COMPOUND:]
synonym: "GA6" RELATED [ChEBI:]
synonym: "2beta,3beta-epoxy-7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1(5,8).0(1,10).0(2,8).0(12,14)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H22O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNBWKKYPKJHUKD-UQJCXHNCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29598
name: gibberellin A5
def: "A C19-gibberellin that has formula C19H22O5." []
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A5" EXACT [KEGG COMPOUND:]
synonym: "GA5" RELATED [ChEBI:]
synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22O5" RELATED FORMULA [ChEBI:]
synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOWHLBOPCIHIHW-KQBHUUJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29599
name: gibberellin A51
def: "A C19-gibberellin that has formula C19H24O5." []
synonym: "Gibberellin A51" EXACT [KEGG COMPOUND:]
synonym: "GA51" RELATED [ChEBI:]
synonym: "(1R,2R,5R,8R,9S,10R,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H24O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHDWSDSMWJQURA-MHKXYFPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29593
name: gibberellin A34
def: "A C19-gibberellin that has formula C19H24O6." []
synonym: "2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A34" EXACT [KEGG COMPOUND:]
synonym: "(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA34" RELATED [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGZIQAJJXGRAJF-TXZPEUJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:20859
name: C20-gibberellin
synonym: "C20-gibberellins" RELATED [ChEBI:]
is_a: CHEBI:24250

[Term]
id: CHEBI:24236
name: gibberellin A17
def: "A C20-gibberellin that has formula C20H26O7." []
synonym: "(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin 17" RELATED [ChEBI:]
synonym: "GA17" RELATED [ChEBI:]
synonym: "C20H26O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKMHZZVLPQAOX-CDNFTCFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:27093

[Term]
id: CHEBI:28731
name: gibberellin A19
alt_id: CHEBI:14305
alt_id: CHEBI:5343
alt_id: CHEBI:24237
def: "A C20-gibberellin that has formula C20H26O6." []
synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA19" RELATED [ChEBI:]
synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A19" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin 19" RELATED [KEGG COMPOUND:]
synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNCQCPQAMDQEBY-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58587
is_a: CHEBI:20859

[Term]
id: CHEBI:32906
name: gibberellin A24
alt_id: CHEBI:24240
alt_id: CHEBI:29591
def: "A C20-gibberellin that has formula C20H26O5." []
synonym: "4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA24" RELATED [ChEBI:]
synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin 24" RELATED [ChEBI:]
synonym: "Gibberellin A24" EXACT [KEGG COMPOUND:]
synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQRSSHFHXYSOMF-CXXOJBQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:20859

[Term]
id: CHEBI:24241
name: gibberellin A28
def: "A C20-gibberellin that has formula C20H26O8." []
synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin 28" RELATED [ChEBI:]
synonym: "GA28" RELATED [ChEBI:]
synonym: "C20H26O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZCOEDTKIYBEB-ZVBXRXONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:27093

[Term]
id: CHEBI:28211
name: gibberellin A44
alt_id: CHEBI:14308
alt_id: CHEBI:31651
alt_id: CHEBI:24245
alt_id: CHEBI:5347
def: "A C20-gibberellin that has formula C20H26O5." []
synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA44" RELATED [ChEBI:]
synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin 44" RELATED [KEGG COMPOUND:]
synonym: "Gibberellin A44" EXACT [KEGG COMPOUND:]
synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSBJAONOPKRVRR-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:25000
is_a: CHEBI:38305
relationship: is_conjugate_acid_of CHEBI:58554

[Term]
id: CHEBI:27433
name: gibberellin A53
alt_id: CHEBI:24247
alt_id: CHEBI:5349
def: "A C20-gibberellin that has formula C20H28O5." []
synonym: "GA53" RELATED [ChEBI:]
synonym: "(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin 53" RELATED [ChEBI:]
synonym: "Gibberellin A53" EXACT [KEGG COMPOUND:]
synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZEMYYICWZPENF-VOLTXKGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:35692

[Term]
id: CHEBI:29601
name: gibberellin A53 aldehyde
def: "A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53." []
synonym: "10beta-formyl-7-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A53 aldehyde" EXACT [KEGG COMPOUND:]
synonym: "(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHEPJQQWDJWPJY-XQIDNCIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:38305

[Term]
id: CHEBI:30088
name: gibberellin A12
alt_id: CHEBI:14301
alt_id: CHEBI:29587
def: "A C20-gibberellin that has formula C20H28O4." []
synonym: "GA12" RELATED [ChEBI:]
synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin-A-12" RELATED [ChemIDplus:]
synonym: "gibberellin 12" RELATED [ChEBI:]
synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A12" EXACT [KEGG COMPOUND:]
synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJFQJDAESQJXTG-UFUZVNNQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58627

[Term]
id: CHEBI:29596
name: gibberellin A37
def: "A C20-gibberellin that has formula C20H26O5." []
synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A37 open lactone" RELATED [KEGG COMPOUND:]
synonym: "GA37" RELATED [ChEBI:]
synonym: "C20H26O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYXZQZMPZUEEML-SQLMURCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:20859
is_a: CHEBI:38305

[Term]
id: CHEBI:29595
name: gibberellin A36
def: "A C20-gibberellin that has formula C20H26O6." []
synonym: "4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A36" EXACT [KEGG COMPOUND:]
synonym: "GA36" RELATED [ChEBI:]
synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZBLVVPDEDCVQA-SQLMURCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:35692

[Term]
id: CHEBI:29590
name: gibberellin A15
def: "A C20-gibberellin that has formula C20H28O5." []
synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA15" RELATED [ChEBI:]
synonym: "Gibberellin A15 open lactone" RELATED [KEGG COMPOUND:]
synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZGXVFYTKTWKCU-CXXOJBQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:20859

[Term]
id: CHEBI:29588
name: gibberellin A14
def: "A C20-gibberellin that has formula C20H28O5." []
synonym: "2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibberellin 14" RELATED [ChEBI:]
synonym: "Gibberellin A14" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA14" RELATED [ChEBI:]
synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJEWNTGSXKRWKA-MJPABCAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:20859

[Term]
id: CHEBI:29589
name: gibberellin A14 aldehyde
def: "A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14." []
synonym: "Gibberellin A14 aldehyde" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10beta-formyl-2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMDYUWHAQBYOMU-HYAYUQHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:38305

[Term]
id: CHEBI:27531
name: gibberellin A44 diacid
alt_id: CHEBI:24246
alt_id: CHEBI:5348
def: "A C20-gibberellin that has formula C20H28O6." []
synonym: "7-hydroxy-4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A44 diacid" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin A44 open lactone" RELATED [KEGG COMPOUND:]
synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXEUUXHMKSPQAI-YTJHIPEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:20859

[Term]
id: CHEBI:37838
name: carboacyl group
def: "A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid." []
synonym: "carboacyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxylic acyl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxylic acyl groups" RELATED [IUPAC:]
is_a: CHEBI:22221

[Term]
id: CHEBI:27207
name: univalent carboacyl group
def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." []
synonym: "univalent carboxylic acyl groups" RELATED [ChEBI:]
synonym: "univalent acyl group" RELATED [ChEBI:]
synonym: "univalent carboacyl groups" RELATED [ChEBI:]
is_a: CHEBI:37838

[Term]
id: CHEBI:40574
name: acetyl group
alt_id: CHEBI:22190
alt_id: CHEBI:60340
alt_id: CHEBI:40569
def: "A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats." []
synonym: "acetyl residue" RELATED [ChEBI:]
synonym: "acetal group" RELATED [ChEBI:]
synonym: "-C(O)CH3" RELATED [ChEBI:]
synonym: "1-oxoethanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-" RELATED [IUPAC:]
synonym: "acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac" RELATED [IUPAC:]
synonym: "ethanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aceto-" RELATED [SUBMITTER:]
synonym: "CH3-CO-" RELATED [SUBMITTER:]
synonym: "ACETYL GROUP" EXACT [PDBeChem:]
synonym: "C2H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:17093
name: acetyl-[acyl-carrier protein]
alt_id: CHEBI:13713
alt_id: CHEBI:2409
synonym: "Acetyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C2H3OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:22487
name: alpha-aminoacyl group
def: "A univalent carboacyl group formed by loss of OH from the carboxy group of an alpha-amino acid." []
synonym: "alpha-aminoacyl groups" RELATED [ChEBI:]
synonym: "aminoacyl group" RELATED [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:22280
name: alanyl group
synonym: "2-aminopropionyl" RELATED [ChEBI:]
synonym: "2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alanyl" RELATED [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32433
name: L-alanyl group
synonym: "(2S)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alanyl" RELATED [JCBN:]
synonym: "Ala-" RELATED [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22280
is_a: CHEBI:33716

[Term]
id: CHEBI:32437
name: D-alanyl group
synonym: "(2R)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanyl" RELATED [JCBN:]
synonym: "D-Ala-" RELATED [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22280

[Term]
id: CHEBI:22445
name: alpha-aspartyl group
synonym: "alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspart-1-yl" RELATED [IUPAC:]
synonym: "2-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32462
name: L-alpha-aspartyl group
synonym: "L-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspart-1-yl" RELATED [IUPAC:]
synonym: "(2S)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "Asp-" RELATED [JCBN:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22445
is_a: CHEBI:33716

[Term]
id: CHEBI:32466
name: D-alpha-aspartyl group
synonym: "D-Asp-" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "D-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-aspart-1-yl" RELATED [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22445

[Term]
id: CHEBI:22453
name: alpha-glutamyl group
synonym: "2-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutam-1-yl" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:46855
name: L-alpha-glutamyl group
alt_id: CHEBI:32473
alt_id: CHEBI:42952
synonym: "L-glutam-1-yl" RELATED [IUPAC:]
synonym: "Glu-" RELATED [JCBN:]
synonym: "L-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22453
is_a: CHEBI:33716

[Term]
id: CHEBI:32479
name: D-alpha-glutamyl group
synonym: "(2R)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "D-glutam-1-yl" RELATED [IUPAC:]
synonym: "D-Glu-" RELATED [JCBN:]
synonym: "D-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22453

[Term]
id: CHEBI:26380
name: pteroylglutamyl group
synonym: "folyl group" RELATED [ChEBI:]
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-gamma-L-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N7O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:25987
name: phenylalanyl group
synonym: "phenylalanyl" RELATED [JCBN:]
synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32496
name: L-phenylalanyl group
synonym: "(2S)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-phenylalanyl" RELATED [JCBN:]
synonym: "Phe-" RELATED [JCBN:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25987
is_a: CHEBI:33716

[Term]
id: CHEBI:32500
name: D-phenylalanyl group
synonym: "(2R)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-phenylalanyl" RELATED [JCBN:]
synonym: "D-Phe-" RELATED [JCBN:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25987

[Term]
id: CHEBI:46740
name: glycyl group
alt_id: CHEBI:42916
alt_id: CHEBI:24411
synonym: "aminoacetyl" RELATED [IUPAC:]
synonym: "Gly-" RELATED [JCBN:]
synonym: "H2N-CH2-CO-" RELATED [IUPAC:]
synonym: "glycyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
is_a: CHEBI:33716

[Term]
id: CHEBI:37906
name: histidyl group
alt_id: CHEBI:24603
alt_id: CHEBI:24602
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoyl" RELATED [IUPAC:]
synonym: "histidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32514
name: L-histidyl group
synonym: "L-histidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "His-" RELATED [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37906
is_a: CHEBI:33716

[Term]
id: CHEBI:32522
name: D-histidyl group
synonym: "D-His-" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-histidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37906

[Term]
id: CHEBI:37905
name: isoleucyl group
alt_id: CHEBI:24900
alt_id: CHEBI:30773
synonym: "isoleucyl" RELATED [JCBN:]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32606
name: L-isoleucyl group
synonym: "L-isoleucyl" RELATED [JCBN:]
synonym: "Ile-" RELATED [JCBN:]
synonym: "(2S,3S)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37905
is_a: CHEBI:33716

[Term]
id: CHEBI:32610
name: D-isoleucyl group
synonym: "D-Ile-" RELATED [JCBN:]
synonym: "D-isoleucyl" RELATED [JCBN:]
synonym: "(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37905

[Term]
id: CHEBI:37903
name: lysyl group
alt_id: CHEBI:25096
alt_id: CHEBI:30777
synonym: "2,6-diaminohexanoyl" RELATED [IUPAC:]
synonym: "lysyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32553
name: L-lysyl group
synonym: "(2S)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysyl" RELATED [JCBN:]
synonym: "Lys-" RELATED [JCBN:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37903
is_a: CHEBI:33716

[Term]
id: CHEBI:50039
name: deoxyhypusinyl group
synonym: "(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H22N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32559
name: D-lysyl group
synonym: "D-lysyl" RELATED [JCBN:]
synonym: "D-Lys-" RELATED [JCBN:]
synonym: "(2R)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37903

[Term]
id: CHEBI:37904
name: leucyl group
alt_id: CHEBI:25019
alt_id: CHEBI:30774
synonym: "leucyl" RELATED [JCBN:]
synonym: "2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32621
name: L-leucyl group
synonym: "L-leucyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leu-" RELATED [JCBN:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37904
is_a: CHEBI:33716

[Term]
id: CHEBI:32625
name: D-leucyl group
synonym: "D-Leu-" RELATED [JCBN:]
synonym: "(2R)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-leucyl" RELATED [JCBN:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37904

[Term]
id: CHEBI:22656
name: asparaginyl group
synonym: "2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "asparaginyl" RELATED [JCBN:]
synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:50348
name: L-asparaginyl group
alt_id: CHEBI:40943
alt_id: CHEBI:32652
synonym: "ASPARAGINE" RELATED [PDBeChem:]
synonym: "L-asparaginyl" RELATED [JCBN:]
synonym: "(2S)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Asn-" RELATED [JCBN:]
synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22656
is_a: CHEBI:33716

[Term]
id: CHEBI:32653
name: D-asparaginyl group
synonym: "D-Asp-" RELATED [JCBN:]
synonym: "(2R)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-asparaginyl" RELATED [JCBN:]
synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22656

[Term]
id: CHEBI:26274
name: prolyl group
synonym: "prolyl" RELATED [ChEBI:]
synonym: "pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32865
name: L-prolyl group
synonym: "L-prolyl" RELATED [JCBN:]
synonym: "Pro-" RELATED [JCBN:]
synonym: "(2S)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26274
is_a: CHEBI:33716

[Term]
id: CHEBI:32869
name: D-prolyl group
synonym: "D-prolyl" RELATED [JCBN:]
synonym: "D-Pro-" RELATED [ChEBI:]
synonym: "(2R)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26274

[Term]
id: CHEBI:24320
name: glutaminyl group
synonym: "2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutaminyl" RELATED [JCBN:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32667
name: L-glutaminyl group
synonym: "L-glutaminyl" RELATED [JCBN:]
synonym: "Gln-" RELATED [JCBN:]
synonym: "(2S)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24320
is_a: CHEBI:33716

[Term]
id: CHEBI:32674
name: D-glutaminyl group
synonym: "(2R)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutaminyl" RELATED [JCBN:]
synonym: "D-Gln-" RELATED [JCBN:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24320

[Term]
id: CHEBI:37901
name: seryl group
alt_id: CHEBI:26654
alt_id: CHEBI:26651
synonym: "2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "seryl" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32838
name: L-seryl group
alt_id: CHEBI:60336
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of L-serine." []
synonym: "L-seryl" RELATED [JCBN:]
synonym: "L-serinyl residue" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ser-" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-hydroxypropanoyl" RELATED [SUBMITTER:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37901
is_a: CHEBI:33716

[Term]
id: CHEBI:32842
name: D-seryl group
synonym: "D-seryl" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ser-" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37901

[Term]
id: CHEBI:37900
name: threonyl group
alt_id: CHEBI:26989
alt_id: CHEBI:26990
synonym: "threonyl" RELATED [JCBN:]
synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32823
name: L-threonyl group
synonym: "Thr-" RELATED [JCBN:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threonyl" RELATED [JCBN:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37900
is_a: CHEBI:33716

[Term]
id: CHEBI:32829
name: D-threonyl group
synonym: "(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Thr-" RELATED [JCBN:]
synonym: "D-threonyl" RELATED [JCBN:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37900

[Term]
id: CHEBI:32755
name: selenocysteinyl group
synonym: "selenocysteinyl" RELATED [JCBN:]
synonym: "2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32745
name: L-selenocysteinyl group
synonym: "Sec-" RELATED [ChEBI:]
synonym: "L-selenocysteinyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32755
is_a: CHEBI:33716

[Term]
id: CHEBI:32749
name: D-selenocysteinyl group
synonym: "(2S)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sec-" RELATED [ChEBI:]
synonym: "D-selenocysteinyl" RELATED [JCBN:]
synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32755

[Term]
id: CHEBI:37897
name: valyl group
alt_id: CHEBI:27270
alt_id: CHEBI:27271
synonym: "valyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-methylbutanoyl" RELATED [IUPAC:]
synonym: "C5H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32853
name: L-valyl group
synonym: "L-valyl" RELATED [JCBN:]
synonym: "Val-" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37897
is_a: CHEBI:33716

[Term]
id: CHEBI:32857
name: D-valyl group
synonym: "D-Val-" RELATED [JCBN:]
synonym: "D-valyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37897

[Term]
id: CHEBI:37899
name: tryptophyl group
alt_id: CHEBI:27167
alt_id: CHEBI:27166
synonym: "2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tryptophyl" RELATED [IUPAC:]
synonym: "C11H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32706
name: L-tryptophyl group
synonym: "L-tryptophyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trp-" RELATED [JCBN:]
synonym: "C11H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37899
is_a: CHEBI:33716

[Term]
id: CHEBI:32718
name: D-tryptophyl group
synonym: "D-tryptophyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Trp-" RELATED [JCBN:]
synonym: "C11H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37899

[Term]
id: CHEBI:37898
name: tyrosyl group
alt_id: CHEBI:27179
alt_id: CHEBI:27168
synonym: "tyrosyl" RELATED [JCBN:]
synonym: "2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32764
name: L-tyrosyl group
synonym: "Tyr-" RELATED [JCBN:]
synonym: "L-tyrosyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37898
is_a: CHEBI:33716

[Term]
id: CHEBI:32778
name: D-tyrosyl group
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tyr-" RELATED [JCBN:]
synonym: "D-tyrosyl" RELATED [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37898

[Term]
id: CHEBI:22619
name: arginyl group
synonym: "2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "arginyl" RELATED [JCBN:]
synonym: "2-amino-5-guanidinopentanoyl" RELATED [JCBN:]
synonym: "2-amino-5-guanidinovaleryl" RELATED [ChEBI:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:32684
name: L-arginyl group
synonym: "(2S)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arg-" RELATED [JCBN:]
synonym: "L-arginyl" RELATED [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22619
is_a: CHEBI:33716

[Term]
id: CHEBI:32691
name: D-arginyl group
synonym: "D-Arg-" RELATED [JCBN:]
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arginyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22619

[Term]
id: CHEBI:53136
name: Se-methylselenocysteinyl group
synonym: "Se-methylselenocysteinyl" RELATED [ChEBI:]
synonym: "2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:53137
name: Se-methyl-L-selenocysteinyl group
def: "An L-alpha-amino acyl group having methylselanylmethyl as the side-chain." []
synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:]
synonym: "(2R)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53136
is_a: CHEBI:33716

[Term]
id: CHEBI:53138
name: Se-methyl-D-selenocysteinyl group
def: "A D-alpha-amino acyl group having methylselanylmethyl as the side-chain." []
synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53136
is_a: CHEBI:33716

[Term]
id: CHEBI:60337
name: N-salicyloyl-L-seryl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of N-salicyloyl-L-serine." []
synonym: "N-salicyloyl-L-serinyl residue" RELATED [ChEBI:]
synonym: "N-(2-hydroxybenzoyl)-L-seryl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:61890
name: N(alpha)-acetyl-L-argininyl group
def: "An alpha-aminoacyl group formed by loss of OH from the carboxy group of N(alpha)-acetyl-L-arginine." []
synonym: "N(alpha)-acetyl-L-argininyl" RELATED [ChEBI:]
synonym: "C8H15N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:22733
name: benzoyl group
def: "The aroyl group formed by loss of OH from the carboxy group of benzoic acid; used as a protecting group in organic synthesis." []
synonym: "benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylcarbonyl" RELATED [IUPAC:]
synonym: "benzenecarbonyl" RELATED [ChEBI:]
synonym: "C6H5-CO-" RELATED [IUPAC:]
synonym: "benzenecarbonyl group" RELATED [ChEBI:]
synonym: "Bz" RELATED [ChEBI:]
synonym: "C7H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
is_a: CHEBI:52738

[Term]
id: CHEBI:22832
name: beta-aspartyl group
synonym: "isoaspartyl" RELATED [ChEBI:]
synonym: "beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "aspart-4-yl group" RELATED [ChEBI:]
synonym: "aspart-4-yl" RELATED [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:32467
name: D-beta-aspartyl group
synonym: "D-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "D-aspart-4-yl" RELATED [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22832

[Term]
id: CHEBI:48098
name: L-beta-aspartyl group
alt_id: CHEBI:32463
alt_id: CHEBI:43402
synonym: "(3S)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:]
synonym: "L-aspart-4-yl" RELATED [IUPAC:]
synonym: "L-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" RELATED [PDBeChem:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22832

[Term]
id: CHEBI:22885
name: biotinyl group
synonym: "biotinyl" RELATED [ChEBI:]
synonym: "biotinoyl" RELATED [ChEBI:]
synonym: "C10H15N2O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:52102
name: biotin-valyl-alanyl-aspartyl-fluoromethyl ketone
def: "A cell permeable inhibitor for caspase proteases." []
synonym: "biotinyl-Val-Ala-Asp-CH2F" RELATED [ChEBI:]
synonym: "biotinyl-VAD-FMK" RELATED [ChEBI:]
synonym: "b-VAD-fmk" RELATED [SUBMITTER:]
synonym: "biotin-VAD-FMK" RELATED [ChEBI:]
synonym: "biotin-valyl-alanyl-aspartyl-fluoromethylketone" RELATED [ChEBI:]
synonym: "N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H36FN5O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NENCFBUASFVKCT-NYLVQANASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:22972
name: butyryl group
synonym: "butyryl" RELATED [CBN:]
synonym: "Br" RELATED [CBN:]
synonym: "CH3-[CH2]2-CO-" RELATED [IUPAC:]
synonym: "butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoyl group" RELATED [ChEBI:]
synonym: "C4H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
is_a: CHEBI:24027

[Term]
id: CHEBI:23004
name: carbamoyl group
synonym: "carbamyl group" RELATED [ChEBI:]
synonym: "aminocarbonyl" RELATED [IUPAC:]
synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxamide" RELATED [IUPAC:]
synonym: "-C(O)NH2" RELATED [ChEBI:]
synonym: "-CONH2" RELATED [IUPAC:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:37622
name: carboxamide
alt_id: CHEBI:35355
alt_id: CHEBI:35354
def: "An amide of a carboxylic acid, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom." []
synonym: "carboxamides" RELATED [ChEBI:]
synonym: "primary carboxamide" RELATED [ChEBI:]
synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]C(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:24650
name: hydroxamic acid
def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and hydrocarbyl derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." []
synonym: "hydroxamic acids" RELATED [ChEBI:]
synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37622
is_a: CHEBI:50860

[Term]
id: CHEBI:22177
name: acetohydroxamic acids
is_a: CHEBI:24650

[Term]
id: CHEBI:27777
name: acetohydroxamic acid
alt_id: CHEBI:2396
alt_id: CHEBI:43006
alt_id: CHEBI:22176
def: "A member of the acetohydroxamic acids that has formula C2H5NO2." []
synonym: "acetohydroximic acid" RELATED INN [ChemIDplus:]
synonym: "AHA" RELATED [ChemIDplus:]
synonym: "Acetic acid, oxime" RELATED [ChemIDplus:]
synonym: "Methylhydroxamic acid" RELATED [ChemIDplus:]
synonym: "N-Hydroxyacetamide" RELATED [ChEBI:]
synonym: "acido acetohidroxamico" RELATED INN [ChEBI:]
synonym: "N-Acetylhydroxylamine" RELATED [ChemIDplus:]
synonym: "Lithostat" RELATED BRAND_NAME [DrugBank:]
synonym: "Acethydroxamsaure" RELATED [DrugBank:]
synonym: "acidum acetohydroxamicum" RELATED INN [ChEBI:]
synonym: "acide acetohydroxamique" RELATED INN [ChEBI:]
synonym: "Cetohyroxamic acid" RELATED [DrugBank:]
synonym: "Acethydroxamsaeure" RELATED [ChemIDplus:]
synonym: "N-Acetyl hydroxyacetamide" RELATED [ChemIDplus:]
synonym: "Acetylhydroxamic acid" RELATED [DrugBank:]
synonym: "N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetohydroxamic acid" EXACT [KEGG COMPOUND:]
synonym: "ACETOHYDROXAMIC ACID" EXACT [PDBeChem:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22177

[Term]
id: CHEBI:22179
name: acetohydroximates
is_a: CHEBI:22177

[Term]
id: CHEBI:22178
name: acetohydroximate
is_a: CHEBI:22179

[Term]
id: CHEBI:17520
name: phenylthioacetohydroximic acid
alt_id: CHEBI:14785
alt_id: CHEBI:26011
alt_id: CHEBI:8106
def: "An acetohydroximate that has formula C8H9NOS." []
synonym: "N-hydroxy-2-phenylethanimidothioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylthioacetohydroximate" RELATED [KEGG COMPOUND:]
synonym: "C8H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\N=C(/S)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHTJGIKQNHDTSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58176
is_a: CHEBI:22179

[Term]
id: CHEBI:23445
name: cyclic hydroxamic acid
def: "A cyclic amide having a hydroxy substituent on the amide nitrogen." []
synonym: "cyclic hydroxamic acids" RELATED [ChEBI:]
is_a: CHEBI:24650

[Term]
id: CHEBI:18048
name: DIMBOA
alt_id: CHEBI:913
alt_id: CHEBI:19354
alt_id: CHEBI:11442
def: "A cyclic hydroxamic acid that has formula C9H9NO5." []
synonym: "2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one" RELATED [ChemIDplus:]
synonym: "2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:]
synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2N(O)C(=O)C(O)Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDNZNIJPBQATCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:23445

[Term]
id: CHEBI:16603
name: DIMBOA glucoside
alt_id: CHEBI:914
alt_id: CHEBI:11443
alt_id: CHEBI:4287
alt_id: CHEBI:19355
def: "A beta-D-glucoside that has formula C15H19NO10." []
synonym: "4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIMBOA glucoside" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C15H19NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTGXAWKVZMQEDA-XGHDNVSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:37573
name: (2R)-DIMBOA glucoside
def: "A DIMBOA glucoside that has formula C15H19NO10." []
synonym: "DIMBOA glucoside" RELATED [KEGG COMPOUND:]
synonym: "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:]
synonym: "C15H19NO10" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTGXAWKVZMQEDA-XFWGRBSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16603

[Term]
id: CHEBI:59009
name: piroctone
synonym: "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIQJEQLSYJSNDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23445
is_a: CHEBI:36588

[Term]
id: CHEBI:453011
name: ciclopirox
def: "1-Hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." []
synonym: "ciclopiroxum" RELATED INN [ChemIDplus:]
synonym: "6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciclopirox" RELATED INN [ChemIDplus:]
synonym: "6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone" RELATED [ChEBI:]
synonym: "C12H17NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C2CCCCC2)n(O)c(=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38183
is_a: CHEBI:23445

[Term]
id: CHEBI:24648
name: hydroxamate
is_a: CHEBI:24650

[Term]
id: CHEBI:28163
name: iron(III) hydroxamate
alt_id: CHEBI:4992
alt_id: CHEBI:21131
def: "A complex between iron(III) and three molecules of the same or different hydroxamic acids, used for iron transport." []
synonym: "iron(III) hydroxamates" RELATED [ChEBI:]
synonym: "Fe(III) hydroxamate" RELATED [ChEBI:]
synonym: "Fe(III) hydroxamates" RELATED [ChEBI:]
synonym: "Fe(III)hydroxamate" RELATED [KEGG COMPOUND:]
synonym: "Fe(III)hydroxamic acid" RELATED [KEGG COMPOUND:]
synonym: "[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4" RELATED SMILES [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:24648
is_a: CHEBI:24650

[Term]
id: CHEBI:28475
name: phosphoglycolohydroxamic acid
alt_id: CHEBI:8157
alt_id: CHEBI:44852
alt_id: CHEBI:26072
alt_id: CHEBI:26056
alt_id: CHEBI:8148
def: "The hydroxamate of phosphoglycolic acid." []
synonym: "2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoglycolohydroxamic Acid" EXACT [DrugBank:]
synonym: "Phosphoglycolohydroxamate" RELATED [KEGG COMPOUND:]
synonym: "C2H6NO6P" RELATED FORMULA [ChEBI:]
synonym: "ONC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAXHHWZKQZIJID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37481
is_a: CHEBI:24650

[Term]
id: CHEBI:32350
name: n-decanohydroxamic acid
def: "A hydroxamic acid that has formula C10H21NO2." []
synonym: "Decanohydroxamic acid" RELATED [KEGG COMPOUND:]
synonym: "caprinohydroxamic acid" RELATED [ChemIDplus:]
synonym: "n-Decanohydroxamic acid" EXACT [KEGG COMPOUND:]
synonym: "N-hydroxydecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZXOLBPUAUOQFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650

[Term]
id: CHEBI:46024
name: trichostatin A
alt_id: CHEBI:46022
alt_id: CHEBI:39145
def: "A trichostatin that has formula C17H22N2O3." []
synonym: "TRICHOSTATIN A" EXACT [PDBeChem:]
synonym: "TSA" RELATED [ChemIDplus:]
synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:]
synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39146
is_a: CHEBI:24650

[Term]
id: CHEBI:39147
name: trichostatin C
def: "A O-amino sugar that has formula C23H32N2O8." []
synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trichostatin C" EXACT [ChemIDplus:]
synonym: "7-(4-(dimethylamino)phenyl)-N-(beta-D-glucopyranosyloxy)-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:]
synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECWTLGLNDDPGE-PIFXLSLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39146
is_a: CHEBI:51476

[Term]
id: CHEBI:39160
name: trichostatin D
def: "A O-amino sugar that has formula C23H32N2O8." []
synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECWTLGLNDDPGE-YPBJGXFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39146
is_a: CHEBI:51476

[Term]
id: CHEBI:40083
name: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-\{4-[(2-methylquinolin-4-yl)methoxy]phenyl\}-2-oxopyrrolidin-1-yl]propanamide
def: "A hydroxamic acid that has formula C25H27N3O4." []
synonym: "(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE" RELATED [PDBeChem:]
synonym: "C25H27N3O4" RELATED FORMULA [PDBeChem:]
synonym: "C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDMIPBHQKFOFQW-NSYGIPOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650
is_a: CHEBI:38275
is_a: CHEBI:26513

[Term]
id: CHEBI:46781
name: pyrrolidinehydroxamic acid
synonym: "pyrrolidinehydroxamic acids" RELATED [ChEBI:]
is_a: CHEBI:24650
is_a: CHEBI:38260

[Term]
id: CHEBI:39531
name: (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide
is_a: CHEBI:26273
is_a: CHEBI:35358
is_a: CHEBI:46766
is_a: CHEBI:46781

[Term]
id: CHEBI:45648
name: benzyl (3R)-3-[(hydroxyamino)carbonyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate
is_a: CHEBI:46918
is_a: CHEBI:24650
is_a: CHEBI:46922

[Term]
id: CHEBI:43277
name: (3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl\}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
is_a: CHEBI:24650
is_a: CHEBI:36393
is_a: CHEBI:35358

[Term]
id: CHEBI:42995
name: 2-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazin-2-yl)-N-hydroxyacetamide
is_a: CHEBI:24650
is_a: CHEBI:46899

[Term]
id: CHEBI:40107
name: 4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl\}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
is_a: CHEBI:24650
is_a: CHEBI:36393
is_a: CHEBI:35358

[Term]
id: CHEBI:43207
name: N-(4-\{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl\}phenyl)-4-pentylbenzamide
is_a: CHEBI:38785
is_a: CHEBI:24650
is_a: CHEBI:22702
is_a: CHEBI:35358

[Term]
id: CHEBI:44365
name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide
is_a: CHEBI:24650
is_a: CHEBI:48438
is_a: CHEBI:35358

[Term]
id: CHEBI:41046
name: (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide
is_a: CHEBI:24650
is_a: CHEBI:48438
is_a: CHEBI:35358

[Term]
id: CHEBI:43501
name: 4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl\}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide
is_a: CHEBI:24650
is_a: CHEBI:48591
is_a: CHEBI:55373
is_a: CHEBI:22339

[Term]
id: CHEBI:39907
name: tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl\}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate
is_a: CHEBI:48630
is_a: CHEBI:24650

[Term]
id: CHEBI:44082
name: (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
is_a: CHEBI:48897
is_a: CHEBI:24650

[Term]
id: CHEBI:16316
name: N-hydroxy-L-aspartic 1-amide
alt_id: CHEBI:6197
alt_id: CHEBI:13089
alt_id: CHEBI:21250
def: "A hydroxamic acid that has formula C4H8N2O4." []
synonym: "N-hydroxy-L-alpha-asparagine" RELATED [ChEBI:]
synonym: "N-hydroxy-L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-L-aspartic acid 1-amide" RELATED [ChEBI:]
synonym: "L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:]
synonym: "L-aspartylhydroxamate" RELATED [UniProt:]
synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)=O)C(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBEKONQCRZCCRM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650

[Term]
id: CHEBI:52794
name: beta-L-aspartylhydroxamic acid
def: "L-Asparagine hydroxylated at N-4." []
synonym: "L-aspartic acid beta-hydroxamate" RELATED [ChEBI:]
synonym: "N(4)-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aspartohydroxamic acid" RELATED [ChEBI:]
synonym: "beta-L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Asparaginsaeure-4-hydroxyamid" RELATED [ChEBI:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650

[Term]
id: CHEBI:44692
name: phosphonoacetohydroxamic acid
def: "The hydroxamate of phosphonoacetic acid." []
synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" RELATED [PDBeChem:]
synonym: "(2-(Hydroxyamino)-2-oxoethyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "Phosphonoacetohydroxamic Acid" EXACT [DrugBank:]
synonym: "Phosphonoacetohydroxamate" RELATED [ChemIDplus:]
synonym: "PHOSPHONOACETOHYDROXAMIC ACID" EXACT [PDBeChem:]
synonym: "C2H6NO5P" RELATED FORMULA [ChEBI:]
synonym: "ONC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDKRAXXVBWHMRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650
is_a: CHEBI:37592

[Term]
id: CHEBI:443725
name: fosmidomycin
alt_id: CHEBI:42526
def: "Propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis." []
synonym: "{3-[formyl(hydroxy)amino]propyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "fosmidomycina" RELATED INN [ChemIDplus:]
synonym: "fosmidomycine" RELATED INN [ChemIDplus:]
synonym: "fosmidomycin" RELATED INN [ChemIDplus:]
synonym: "fosmidomycinum" RELATED INN [ChemIDplus:]
synonym: "3-(N-hydroxyformamido)propylphosphonic acid" RELATED [ChEMBL:]
synonym: "C4H10NO5P" RELATED FORMULA [ChEBI:]
synonym: "ON(CCCP(O)(O)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJXWDTUCERCKIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
is_a: CHEBI:24650

[Term]
id: CHEBI:61076
name: belinostat
def: "A hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity." []
synonym: "PXD101" RELATED [SUBMITTER:]
synonym: "N-Hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide" RELATED [ChemIDplus:]
synonym: "belinostat" RELATED INN [KEGG DRUG:]
synonym: "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide" RELATED [IUPAC:]
synonym: "C15H14N2O4S" RELATED FORMULA [ChEBI:]
synonym: "ONC(=O)\\C=C\\c1cccc(c1)S(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCNRHFGMJRPRSK-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650
is_a: CHEBI:35358

[Term]
id: CHEBI:16434
name: N-hydroxy-4-acetylaminobiphenyl
alt_id: CHEBI:12600
alt_id: CHEBI:21735
alt_id: CHEBI:7295
def: "A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents." []
synonym: "N-Hydroxy-4-acetamidodiphenyl" RELATED [ChemIDplus:]
synonym: "N-Acetyl-4-biphenylhydroxylamine" RELATED [ChemIDplus:]
synonym: "N-Hydroxy-4-acetamidobiphenyl" RELATED [ChemIDplus:]
synonym: "N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxy-N-4-biphenylacetamide" RELATED [ChemIDplus:]
synonym: "N-(4-biphenylyl)acetohydroxamic acid" RELATED [ChEBI:]
synonym: "N-4-Biphenylylacetohydroxamic acid" RELATED [ChemIDplus:]
synonym: "N-hydroxy-4-acetylaminobiphenyl" EXACT [ChEBI:]
synonym: "N-Hydroxy-4-acetylaminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNHSJQXRZCIATF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24650

[Term]
id: CHEBI:46737
name: amido monocarboxylic acid amide
synonym: "amido monocarboxylic acid amides" RELATED [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:45215
name: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide
is_a: CHEBI:22213
is_a: CHEBI:46737
is_a: CHEBI:46775

[Term]
id: CHEBI:42411
name: N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine
is_a: CHEBI:35159
is_a: CHEBI:21731
is_a: CHEBI:46737

[Term]
id: CHEBI:46754
name: hidden amide
def: "Compounds in which an acyclic carbonyl group is bonded to one or two nitrogen atoms of a ring or ring system." []
synonym: "hidden amides" RELATED [ChEBI:]
is_a: CHEBI:36589
is_a: CHEBI:37622

[Term]
id: CHEBI:36590
name: monocarboxylic hidden amide
is_a: CHEBI:46754
is_a: CHEBI:29347

[Term]
id: CHEBI:36591
name: 1-acetylpiperidine
def: "A monocarboxylic hidden amide that has formula C7H13NO." []
synonym: "1-(piperidin-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylpiperidin" RELATED [ChemIDplus:]
synonym: "1-(1-piperidinyl)ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-acetylpiperidine" EXACT [NIST Chemistry WebBook:]
synonym: "N-acetylpiperidine" RELATED [NIST Chemistry WebBook:]
synonym: "methyl 1-piperidyl ketone" RELATED [ChemIDplus:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDISMIMTGUMORD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36590
is_a: CHEBI:48591

[Term]
id: CHEBI:15363
name: N-acetylindoxyl
alt_id: CHEBI:7205
alt_id: CHEBI:12468
alt_id: CHEBI:21612
def: "A monocarboxylic hidden amide that has formula C10H9NO2." []
synonym: "1-(3-hydroxy-1H-indol-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-acetyl-1H-indol-3-ol" RELATED [ChEBI:]
synonym: "Acetylindoxyl" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylindoxyl" EXACT [KEGG COMPOUND:]
synonym: "N-acetylindoxyl" EXACT [ChEBI:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)n1cc(O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNJXIAOPPYUVAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36590
is_a: CHEBI:24702

[Term]
id: CHEBI:2670
name: ammodendrine
def: "A monocarboxylic hidden amide that has formula C12H20N2O." []
synonym: "1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine" RELATED [IUPAC:]
synonym: "Spherocarpine" RELATED [KEGG COMPOUND:]
synonym: "Ammodendrine" EXACT [KEGG COMPOUND:]
synonym: "C12H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKLQIQRPUDADG-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:36590

[Term]
id: CHEBI:45267
name: praziquantel
is_a: CHEBI:48338
is_a: CHEBI:36590

[Term]
id: CHEBI:46844
name: N-acylpiperazine
synonym: "N-acylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:46754

[Term]
id: CHEBI:46917
name: N-carbonylpiperazine
synonym: "N-carbonylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:46844

[Term]
id: CHEBI:45411
name: (S)-4-\{4-[3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazin-1-ylcarbonyl\}piperidine-1-carboximidamide
alt_id: CHEBI:45408
alt_id: CHEBI:40180
is_a: CHEBI:35359
is_a: CHEBI:35358
is_a: CHEBI:46917
is_a: CHEBI:48591

[Term]
id: CHEBI:40146
name: benzyl \{(1S)-5-amino-1-[(S)-hydroxy(5-\{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl\}-1,2,4-oxadiazol-3-yl)methyl]pentyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:46809
is_a: CHEBI:46845
is_a: CHEBI:46917

[Term]
id: CHEBI:42692
name: 5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl\}-1H-indole
is_a: CHEBI:24828
is_a: CHEBI:46917

[Term]
id: CHEBI:45885
name: 4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl\}carbonyl)benzonitrile
is_a: CHEBI:18379
is_a: CHEBI:37143
is_a: CHEBI:46917

[Term]
id: CHEBI:43544
name: 1-acetyl-4-(4-\{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl\}pyridin-2-yl)piperazine
is_a: CHEBI:46848
is_a: CHEBI:38193
is_a: CHEBI:38207
is_a: CHEBI:35716
is_a: CHEBI:46917

[Term]
id: CHEBI:45321
name: 2-\{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl\}-N-[2-(4-methoxyphenyl)ethyl]acetamide
is_a: CHEBI:46848
is_a: CHEBI:46901
is_a: CHEBI:38338
is_a: CHEBI:46917

[Term]
id: CHEBI:46919
name: N-carbamoylpiperazine
synonym: "N-carbamoylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:46917

[Term]
id: CHEBI:39568
name: 1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid
synonym: "CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFTQITSPGQORDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:46891
is_a: CHEBI:46919

[Term]
id: CHEBI:4527
name: diethylcarbamazine
is_a: CHEBI:46920
is_a: CHEBI:46919

[Term]
id: CHEBI:38946
name: amocarzine
def: "A N-carbamoylpiperazine that has formula C18H21N5O2S." []
synonym: "4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyl-N-(4-((4-nitrophenyl)amino)phenyl)-1-piperazinecarbothioamide" RELATED [ChemIDplus:]
synonym: "amocarzinum" RELATED INN [ChemIDplus:]
synonym: "phenthiourezine" RELATED [ChemIDplus:]
synonym: "amocarzine" RELATED INN [ChemIDplus:]
synonym: "amocarzina" RELATED INN [ChemIDplus:]
synonym: "C18H21N5O2S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)C(=S)Nc1ccc(Nc2ccc(cc2)[N+]([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFLRJROFPAGRPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:46919
is_a: CHEBI:46920

[Term]
id: CHEBI:40496
name: (2S,4S,5S)-5-[((2S)-2-\{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl\}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide
is_a: CHEBI:46846
is_a: CHEBI:46845
is_a: CHEBI:29347
is_a: CHEBI:46920
is_a: CHEBI:46919

[Term]
id: CHEBI:46741
name: Nutlin
def: "Nutlins (for Nutley inhibitors) are a family of cis-imidazoline analogues. They are MDM2 antagonists and are named after the location (Nutley) in which they were developed." []
synonym: "Nutlins" RELATED [ChEBI:]
synonym: "Nutlin" EXACT [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:46919

[Term]
id: CHEBI:46742
name: Nutlin-3
def: "A Nutlin that has formula C30H30Cl2N4O4." []
synonym: "rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one" RELATED [ChEBI:]
synonym: "nutlin 3" RELATED [ChEBI:]
synonym: "C30H30Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDUHCSBCVGXTJM-IZLXSDGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46741
is_a: CHEBI:46846

[Term]
id: CHEBI:46444
name: N-[(1S)-3-\{[(benzyloxy)amino]sulfonyl\}-1-(2-phenylethyl)propyl]-N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide
is_a: CHEBI:25985
is_a: CHEBI:35358
is_a: CHEBI:46920
is_a: CHEBI:46919

[Term]
id: CHEBI:41832
name: N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-\{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl\})amide
is_a: CHEBI:46920
is_a: CHEBI:46919
is_a: CHEBI:25985
is_a: CHEBI:35850

[Term]
id: CHEBI:119573
name: delavirdine
alt_id: CHEBI:4378
alt_id: CHEBI:45727
def: "The amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection." []
synonym: "N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide" RELATED [ChEMBL:]
synonym: "N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide" RELATED [ChEMBL:]
synonym: "(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)" RELATED [ChEMBL:]
synonym: "2-(4-(5-methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine" RELATED [ChemIDplus:]
synonym: "1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine" RELATED [ChemIDplus:]
synonym: "delavirdine" RELATED INN [ChemIDplus:]
synonym: "Delavirdine" EXACT [KEGG COMPOUND:]
synonym: "(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE" RELATED [PDBeChem:]
synonym: "N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide" RELATED [PDBeChem:]
synonym: "C22H28N6O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:38207
is_a: CHEBI:46917
is_a: CHEBI:46921

[Term]
id: CHEBI:4379
name: delavirdine mesylate
alt_id: CHEBI:605091
alt_id: CHEBI:185233
def: "The monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection." []
synonym: "N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delavirdine mesilate" RELATED INN [ChEBI:]
synonym: "Delavirdine mesilate" RELATED [KEGG COMPOUND:]
synonym: "delavirdine monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "1-(3-(isopropylamino)-2-pyridyl)-4-((5-methanesulfonamidoindol-2-yl)carbonyl)piperazine monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "delavirdine methanesulfonate" RELATED [ChEBI:]
synonym: "Delavirdine mesylate" EXACT [KEGG COMPOUND:]
synonym: "DELAVIRDINE MESYLATE" EXACT [ChEMBL:]
synonym: "N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; compound with methanesulfonic acid" RELATED [ChEMBL:]
synonym: "C23H32N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "C23H32N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEPNHSOMXMALDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:42390
name: 3-\{(2S)-2-[(2-naphthylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl\}benzenecarboximidamide
is_a: CHEBI:35359
is_a: CHEBI:35358
is_a: CHEBI:46917

[Term]
id: CHEBI:42514
name: 3-\{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-naphthylsulfonyl)amino]-3-oxopropyl\}benzenecarboximidamide
is_a: CHEBI:35358
is_a: CHEBI:46917
is_a: CHEBI:35359

[Term]
id: CHEBI:43690
name: N-(4-\{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
is_a: CHEBI:46917
is_a: CHEBI:46845
is_a: CHEBI:38669
is_a: CHEBI:46921

[Term]
id: CHEBI:46321
name: 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-\{[(2,4,6-triisopropylphenyl)sulfonyl]amino\}propyl]benzenecarboximidamide
is_a: CHEBI:46917
is_a: CHEBI:35358
is_a: CHEBI:35359
is_a: CHEBI:22823

[Term]
id: CHEBI:48339
name: ketoconazole
def: "A dioxolane that has formula C26H28Cl2N4O4." []
synonym: "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698
is_a: CHEBI:46917
is_a: CHEBI:24780
is_a: CHEBI:46848
is_a: CHEBI:36683
is_a: CHEBI:39430

[Term]
id: CHEBI:47519
name: cis-ketoconazole
alt_id: CHEBI:6126
synonym: "Ketoisdin" RELATED BRAND_NAME [DrugBank:]
synonym: "Ketoderm" RELATED BRAND_NAME [DrugBank:]
synonym: "ketoconazolum" RELATED INN [ChemIDplus:]
synonym: "cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:]
synonym: "Xolegel" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Fungoral" RELATED BRAND_NAME [DrugBank:]
synonym: "Fungarest" RELATED BRAND_NAME [DrugBank:]
synonym: "Panfungol" RELATED BRAND_NAME [DrugBank:]
synonym: "ketoconazole" RELATED INN [ChemIDplus:]
synonym: "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:]
synonym: "1-acetyl-4-(4-{[rel-(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nizoral" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [KEGG DRUG:]
is_a: CHEBI:48339

[Term]
id: CHEBI:47518
name: (2S,4R)-ketoconazole
def: "A cis-ketoconazole that has formula C26H28Cl2N4O4." []
synonym: "1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE" RELATED [PDBeChem:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-ZEQKJWHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47519

[Term]
id: CHEBI:48336
name: (2R,4S)-ketoconazole
synonym: "1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-OZXSUGGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47519

[Term]
id: CHEBI:48342
name: trans-ketoconazole
synonym: "1-acetyl-4-(4-{[rel-(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48339

[Term]
id: CHEBI:47520
name: (2S,4S)-ketoconazole
def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." []
synonym: "CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE" RELATED [PDBeChem:]
synonym: "1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-JYFHCDHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48342

[Term]
id: CHEBI:48344
name: (2R,4R)-ketoconazole
def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." []
synonym: "1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-BVAGGSTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48342

[Term]
id: CHEBI:47759
name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine
is_a: CHEBI:36683
is_a: CHEBI:48634
is_a: CHEBI:46917
is_a: CHEBI:48591

[Term]
id: CHEBI:47369
name: (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:46956
is_a: CHEBI:46917
is_a: CHEBI:46853

[Term]
id: CHEBI:46918
name: N-sulfonylpiperazine
synonym: "N-sulfonylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:46844
is_a: CHEBI:35358

[Term]
id: CHEBI:46295
name: vardenafil
synonym: "CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SECKRCOLJRRGGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46906
is_a: CHEBI:46918

[Term]
id: CHEBI:39726
name: 6,7-dimethoxy-4-\{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2-(1H)-yl\}quinazoline
is_a: CHEBI:24922
is_a: CHEBI:38530
is_a: CHEBI:46918
is_a: CHEBI:46920

[Term]
id: CHEBI:43385
name: 5-(2-methylpiperazine-1-sulfonyl)isoquinoline
def: "A N-sulfonylpiperazine that has formula C14H17N3O2S." []
synonym: "5-(2-methylpiperazine-1-sulfonyl)isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-Isoquinolinesulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:]
synonym: "1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE" RELATED [PDBeChem:]
synonym: "1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:]
synonym: "C14H17N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CC1CNCCN1S(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDVFVCGFMNCYPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:46918

[Term]
id: CHEBI:47745
name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate
is_a: CHEBI:25477
is_a: CHEBI:36683
is_a: CHEBI:46922
is_a: CHEBI:46918
is_a: CHEBI:38207
is_a: CHEBI:48634

[Term]
id: CHEBI:47752
name: 1-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
is_a: CHEBI:36683
is_a: CHEBI:46918
is_a: CHEBI:48634

[Term]
id: CHEBI:47748
name: (2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid
is_a: CHEBI:48683
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:48634
is_a: CHEBI:46918

[Term]
id: CHEBI:47749
name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:48634
is_a: CHEBI:46918
is_a: CHEBI:46922

[Term]
id: CHEBI:47750
name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:46918
is_a: CHEBI:48634
is_a: CHEBI:46846

[Term]
id: CHEBI:47746
name: 4-(\{4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl\}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:46918
is_a: CHEBI:46846
is_a: CHEBI:48634
is_a: CHEBI:22307

[Term]
id: CHEBI:47747
name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-\{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl\}piperazin-2-one
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:46918
is_a: CHEBI:48634
is_a: CHEBI:46846

[Term]
id: CHEBI:47751
name: 4-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
is_a: CHEBI:36683
is_a: CHEBI:46846
is_a: CHEBI:46918
is_a: CHEBI:48634

[Term]
id: CHEBI:47744
name: (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
is_a: CHEBI:25477
is_a: CHEBI:36683
is_a: CHEBI:46918
is_a: CHEBI:46846
is_a: CHEBI:48634
is_a: CHEBI:38785

[Term]
id: CHEBI:4708
name: doxazosin
synonym: "doxazosinum" RELATED INN [WHO MedNet:]
synonym: "doxazosin" RELATED INN [WHO MedNet:]
synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "doxazosina" RELATED INN [WHO MedNet:]
synonym: "1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:]
synonym: "Doxazosin" EXACT [KEGG COMPOUND:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:]
synonym: "doxazosine" RELATED INN [WHO MedNet:]
synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:38530
is_a: CHEBI:46844
is_a: CHEBI:46848

[Term]
id: CHEBI:4709
name: doxazosin mesylate
def: "A methanesulfonate salt that has formula C23H25N5O5.CH4SO3." []
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H25N5O5.CH4SO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJECBOKJABCYMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:46766
name: N-acylpyrrolidine
synonym: "N-acylpyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:46754

[Term]
id: CHEBI:39955
name: (2S,3S)-3-\{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl\}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
synonym: "C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46766
is_a: CHEBI:46809
is_a: CHEBI:36820

[Term]
id: CHEBI:39772
name: N-(trans-4-\{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl\}cyclohexyl)-N-methylacetamide
is_a: CHEBI:46766
is_a: CHEBI:46768

[Term]
id: CHEBI:40171
name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
is_a: CHEBI:38418
is_a: CHEBI:35692
is_a: CHEBI:46766
is_a: CHEBI:46794

[Term]
id: CHEBI:3380
name: captopril
def: "A sulfur-containing carboxylic acid with a pyrrolidine substituent at C-1. Used as anti-hypertensive ACE inhibitor drug." []
synonym: "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "captoprilum" RELATED INN [ChemIDplus:]
synonym: "Tenosbon" RELATED BRAND_NAME [DrugBank:]
synonym: "Tensoprel" RELATED BRAND_NAME [DrugBank:]
synonym: "L-Captopril" RELATED [DrugBank:]
synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" RELATED [ChemIDplus:]
synonym: "Acepress" RELATED BRAND_NAME [DrugBank:]
synonym: "Captolane" RELATED BRAND_NAME [DrugBank:]
synonym: "Captoril" RELATED BRAND_NAME [DrugBank:]
synonym: "Captopryl" RELATED [DrugBank:]
synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "captopril" RELATED INN [ChemIDplus:]
synonym: "Cesplon" RELATED BRAND_NAME [DrugBank:]
synonym: "Garranil" RELATED BRAND_NAME [DrugBank:]
synonym: "Lopirin" RELATED BRAND_NAME [DrugBank:]
synonym: "Dilabar" RELATED BRAND_NAME [DrugBank:]
synonym: "Hypertil" RELATED BRAND_NAME [DrugBank:]
synonym: "CP" RELATED [ChEBI:]
synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" RELATED [ChemIDplus:]
synonym: "Tensobon" RELATED BRAND_NAME [DrugBank:]
synonym: "Apopril" RELATED BRAND_NAME [DrugBank:]
synonym: "Capoten" RELATED BRAND_NAME [DrugBank:]
synonym: "C9H15NO3S" RELATED FORMULA [KEGG DRUG:]
synonym: "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46766
is_a: CHEBI:47908

[Term]
id: CHEBI:53236
name: captopril disulfide
def: "A dimer of captopril in which the two units are linked by a disulfide bond." []
synonym: "SQ 14,551" RELATED [ChemIDplus:]
synonym: "1,1'-(dithiobis(2-methyl-1-oxo-3,1-propanediyl))bis-(S-(R*,R*))-L-Proline" RELATED [ChemIDplus:]
synonym: "captopril disulphide" RELATED [ChEBI:]
synonym: "(2S)-1-[(2S)-3-({3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CP-S-S-CP" RELATED [ChEBI:]
synonym: "CPS-SCP" RELATED [ChEBI:]
synonym: "C18H28N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWKRXBCJAUKDCI-KRCVMZOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:21560
name: N-acetyl-L-proline
def: "A N-acetyl-L-amino acid that has formula C7H11NO3." []
synonym: "Acetylproline" RELATED [ChemIDplus:]
synonym: "1-acetyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C7H11NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNMSLDIYJOSUSW-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
is_a: CHEBI:26273
is_a: CHEBI:46766
is_a: CHEBI:46701

[Term]
id: CHEBI:41166
name: 4-\{[(E)-amino(imino)methyl]amino\}-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)butanamide
is_a: CHEBI:46766
is_a: CHEBI:29347
is_a: CHEBI:24436

[Term]
id: CHEBI:40476
name: 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
is_a: CHEBI:46769
is_a: CHEBI:46766

[Term]
id: CHEBI:40197
name: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
is_a: CHEBI:26961
is_a: CHEBI:35692
is_a: CHEBI:46766
is_a: CHEBI:46794

[Term]
id: CHEBI:47943
name: aniracetam
alt_id: CHEBI:40102
alt_id: CHEBI:31223
def: "A N-acylpyrrolidine that has formula C12H13NO3." []
synonym: "1-p-anisoylpyrrolidin-2-one" RELATED [ChEBI:]
synonym: "1-(4-methoxybenzoyl)pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE" RELATED [PDBeChem:]
synonym: "Aniracetam" EXACT [KEGG COMPOUND:]
synonym: "C12H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(=O)N1CCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:46766

[Term]
id: CHEBI:40589
name: 4-\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methoxy\}-3-tert-butylbenzoic acid
is_a: CHEBI:46766

[Term]
id: CHEBI:40440
name: methyl 4-\{[(\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methyl\}amino)carbonyl]amino\}benzoate
is_a: CHEBI:36054
is_a: CHEBI:46766

[Term]
id: CHEBI:42621
name: N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl\}methyl)benzamide
is_a: CHEBI:46766
is_a: CHEBI:22702

[Term]
id: CHEBI:41285
name: [(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid
synonym: "[H]OB(O[H])[C@@]1([H])N(C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSBZZZGVAIXJLD-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38269
is_a: CHEBI:26273
is_a: CHEBI:46766

[Term]
id: CHEBI:41142
name: (3S)-1-[(E)-amino(imino)methyl]-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)piperidine-3-carboxamide
is_a: CHEBI:46766
is_a: CHEBI:48592
is_a: CHEBI:48656

[Term]
id: CHEBI:40059
name: (3S)-1-\{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl\}-4,4-dimethylpyrrolidin-3-yl \{(1S)-1-[1-hydroxy-2-oxo-2-\{[(1R)-1-phenylethyl]amino\}ethyl]pentyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:46766
is_a: CHEBI:55373

[Term]
id: CHEBI:45339
name: 6-(4-\{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl\}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
is_a: CHEBI:46746
is_a: CHEBI:46766
is_a: CHEBI:46768

[Term]
id: CHEBI:39637
name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
def: "A N-acylpyrrolidine that has formula C15H25N3O." []
synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:]
synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N3O" RELATED FORMULA [PDBeChem:]
synonym: "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKCMKYTGBHVSX-IHRRRGAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:46766

[Term]
id: CHEBI:40697
name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
def: "A N-acylpyrrolidine that has formula C14H23N3O." []
synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:]
synonym: "C14H23N3O" RELATED FORMULA [PDBeChem:]
synonym: "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYVMJMYCUZCIPB-AVGNSLFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46766

[Term]
id: CHEBI:40161
name: N-\{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl\}methanesulfonamide
is_a: CHEBI:26151
is_a: CHEBI:35358
is_a: CHEBI:46766

[Term]
id: CHEBI:41590
name: N-[(2R,3S)-1-((2S)-2-\{[(cyclopentylamino)carbonyl]amino\}-3-methylbutanoyl)-2-(1-formylcyclobutan-1-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
is_a: CHEBI:29347
is_a: CHEBI:47857
is_a: CHEBI:46766

[Term]
id: CHEBI:43590
name: N-acetyltryptophyl-N(1)-\{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl\}valinamide
is_a: CHEBI:27267
is_a: CHEBI:27164
is_a: CHEBI:46766

[Term]
id: CHEBI:45711
name: (4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide
is_a: CHEBI:26273
is_a: CHEBI:35358
is_a: CHEBI:46766
is_a: CHEBI:46770

[Term]
id: CHEBI:42871
name: (2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate
is_a: CHEBI:46668
is_a: CHEBI:26273
is_a: CHEBI:46766

[Term]
id: CHEBI:46068
name: N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid
def: "A pyrrolidinemonocarboxylic acid that has formula C17H20N2O9S." []
synonym: "4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE" RELATED [PDBeChem:]
synonym: "C17H20N2O9S" RELATED FORMULA [PDBeChem:]
synonym: "OC(=O)CC[C@H](NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDDOUBGQRWFVQM-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:35358
is_a: CHEBI:24315
is_a: CHEBI:46766
is_a: CHEBI:46701

[Term]
id: CHEBI:45046
name: 1-\{[1-(2-amino-3-phenylpropionyl)pyrrolidine-2-carbonyl]amino\}-2-(3-cyanophenyl)ethaneboronic acid
is_a: CHEBI:26273
is_a: CHEBI:38269
is_a: CHEBI:18379
is_a: CHEBI:46766
is_a: CHEBI:46770

[Term]
id: CHEBI:43885
name: 1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid
is_a: CHEBI:46701
is_a: CHEBI:26273
is_a: CHEBI:46766

[Term]
id: CHEBI:45517
name: N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide
def: "A pyrrolidinecarboxamide that has formula C29H37F5N4O6." []
synonym: "1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE" RELATED [PDBeChem:]
synonym: "N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide" RELATED [PDBeChem:]
synonym: "N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H37F5N4O6" RELATED FORMULA [PDBeChem:]
synonym: "CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQAMVCHQGHAELT-FKBYEOEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:46766
is_a: CHEBI:46770
is_a: CHEBI:38785
is_a: CHEBI:37143

[Term]
id: CHEBI:40367
name: 1-[3,3-dimethyl-2-(2-2-methylaminopropionylamino)butyryl]-4-phenoxypyrrolidine-2-[N-(1,2,3,4-tetrahydronaphthalen-1-yl)]carboxamide
is_a: CHEBI:25477
is_a: CHEBI:46770
is_a: CHEBI:26273
is_a: CHEBI:46766

[Term]
id: CHEBI:40491
name: (2S,4R)-1-acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(benzothiazol-2-ylcarbonyl)butyl]-4-hydroxypyrrolidine-2-carboxamide
is_a: CHEBI:37947
is_a: CHEBI:24436
is_a: CHEBI:26273
is_a: CHEBI:46770
is_a: CHEBI:46766

[Term]
id: CHEBI:39551
name: (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-\{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl\}pyrrolidin-2-yl)butanoic acid
def: "A 1,3-oxazole that has formula C19H30N4O6S." []
synonym: "(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid" RELATED [PDBeChem:]
synonym: "(2S)-3-methyl-2-[(2R,3S)-3-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30N4O6S" RELATED FORMULA [PDBeChem:]
synonym: "CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(CN2CCCC2)n1)NS(C)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWBJTGRBTWYVSH-JQFCIGGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46766
is_a: CHEBI:46775
is_a: CHEBI:46812
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:42556
name: 2-[4-(\{(S)-1-[((S)-2-\{[(RS)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl\}pyrrolidin-1-yl)carbonyl]-2-methylpropyl\}aminocarbonyl)benzoylamino]acetic acid
is_a: CHEBI:37143
is_a: CHEBI:22702
is_a: CHEBI:24373
is_a: CHEBI:46766

[Term]
id: CHEBI:40960
name: 2-[4-(\{2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl\}amino)-4-methylpiperidin-1-yl]isonicotinic acid
is_a: CHEBI:46766
is_a: CHEBI:48585
is_a: CHEBI:48588

[Term]
id: CHEBI:44954
name: N(2)-[(benzyloxy)carbonyl]-N(1)-((3R)-1-\{N-[(benzyloxy)carbonyl]-L-leucyl\}-4-oxopyrrolidin-3-yl)-L-leucinamide
is_a: CHEBI:25018
is_a: CHEBI:46766
is_a: CHEBI:38275

[Term]
id: CHEBI:43666
name: (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine
def: "A pyrrolidinecarbonitrile that has formula C20H21N3O." []
synonym: "(2S)-1-[(2S)-2-amino-3-[1,1'-biphenyl-4-yl]propanoyl]pyrrolidine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE" RELATED [PDBeChem:]
synonym: "C20H21N3O" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFHXVIXBGWKRGK-OALUTQOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:46766
is_a: CHEBI:46797

[Term]
id: CHEBI:44272
name: N-acetyl-D-proline
def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO3." []
synonym: "(2R)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "1-ACETYL-D-PROLINE" RELATED [PDBeChem:]
synonym: "1-acetyl-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCC[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNMSLDIYJOSUSW-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46701
is_a: CHEBI:46766
is_a: CHEBI:26273

[Term]
id: CHEBI:47535
name: 1-[(3aR)-5-\{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl\}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone
is_a: CHEBI:37847
is_a: CHEBI:46771
is_a: CHEBI:46766
is_a: CHEBI:37143

[Term]
id: CHEBI:42259
name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl\}oxy)phenyl]propanoic acid
is_a: CHEBI:35359
is_a: CHEBI:25477
is_a: CHEBI:46766

[Term]
id: CHEBI:46945
name: N-acyldiazepane
synonym: "N-acyldiazepanes" RELATED [ChEBI:]
is_a: CHEBI:38823
is_a: CHEBI:46754

[Term]
id: CHEBI:46946
name: N-sulfonyldiazepane
synonym: "N-sulfonyldiazepanes" RELATED [ChEBI:]
is_a: CHEBI:46945
is_a: CHEBI:35358

[Term]
id: CHEBI:42923
name: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
is_a: CHEBI:24922
is_a: CHEBI:46946

[Term]
id: CHEBI:43149
name: 1-(1-hydroxyisoquinoline-5-sulfonyl)-1,4-diazepane
is_a: CHEBI:24922
is_a: CHEBI:46946

[Term]
id: CHEBI:43871
name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline
is_a: CHEBI:46946
is_a: CHEBI:24922

[Term]
id: CHEBI:31593
name: fasudil hydrochloride
is_a: CHEBI:24922
is_a: CHEBI:46946

[Term]
id: CHEBI:46947
name: N-carbonyldiazepane
synonym: "N-carbonyldiazepanes" RELATED [ChEBI:]
is_a: CHEBI:46945

[Term]
id: CHEBI:40338
name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
is_a: CHEBI:37143
is_a: CHEBI:46947
is_a: CHEBI:46948
is_a: CHEBI:36588

[Term]
id: CHEBI:40138
name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
is_a: CHEBI:46947
is_a: CHEBI:46948
is_a: CHEBI:37143
is_a: CHEBI:36588

[Term]
id: CHEBI:48591
name: N-acylpiperidine
synonym: "N-acylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:46754

[Term]
id: CHEBI:44351
name: N-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-L-phenylalanin-N-\{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl\}amide
is_a: CHEBI:38785
is_a: CHEBI:47857
is_a: CHEBI:25985
is_a: CHEBI:48591

[Term]
id: CHEBI:41126
name: (6S,8aS)-2-(benzylsulfonyl)-N-\{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl\}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide
is_a: CHEBI:48337
is_a: CHEBI:24436
is_a: CHEBI:35358
is_a: CHEBI:29347
is_a: CHEBI:48591

[Term]
id: CHEBI:48461
name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-\{[(S)-1-mesyl-2-piperidyl]carbonyl\}-L-alanine
def: "A N-acylpiperidine that has formula C25H25Cl2N3O5S." []
synonym: "(2S)-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-({[(2S)-1-(methylsulfonyl)piperidinyl]carbonyl}amino)propanoic acid" RELATED [Patent:]
synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-{[(2S)-1-(methanesulfonyl)piperidin-2-yl]carbonyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25Cl2N3O5S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITYAUIOZSQYJNF-VXKWHMMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:48591
is_a: CHEBI:35358
is_a: CHEBI:22278
is_a: CHEBI:36683

[Term]
id: CHEBI:45293
name: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
def: "A bipiperidine that has formula C30H35N3O3." []
synonym: "{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" EXACT [PDBeChem:]
synonym: "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" RELATED [ChEBI:]
synonym: "C30H35N3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDQKDRLEMKIYMC-XMMPIXPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955
is_a: CHEBI:38785
is_a: CHEBI:48576
is_a: CHEBI:48591

[Term]
id: CHEBI:7462
name: 1-[N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanyl]piperidine
is_a: CHEBI:35358
is_a: CHEBI:25985
is_a: CHEBI:48591

[Term]
id: CHEBI:28821
name: piperine
alt_id: CHEBI:7348
alt_id: CHEBI:21491
alt_id: CHEBI:12539
def: "A benzodioxole that has formula C17H19NO3." []
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [NIST Chemistry WebBook:]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [ChemIDplus:]
synonym: "1-piperoylpiperidine" RELATED [NIST Chemistry WebBook:]
synonym: "(E,E)-1-piperoylpiperidine" RELATED [ChemIDplus:]
synonym: "Piperine" EXACT [KEGG COMPOUND:]
synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [KEGG COMPOUND:]
synonym: "1-Piperoyl-piperidine" RELATED [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38298
is_a: CHEBI:48591

[Term]
id: CHEBI:41294
name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{1-[(1E)-ethanimidoyl]piperidin-4-yl\}oxy)phenyl]propanoic acid
is_a: CHEBI:24436
is_a: CHEBI:48591
is_a: CHEBI:25477

[Term]
id: CHEBI:47163
name: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine
is_a: CHEBI:48593
is_a: CHEBI:48585
is_a: CHEBI:48591
is_a: CHEBI:46848
is_a: CHEBI:35358
is_a: CHEBI:36683

[Term]
id: CHEBI:45492
name: (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one
is_a: CHEBI:48594
is_a: CHEBI:48591
is_a: CHEBI:48590

[Term]
id: CHEBI:39688
name: (3R)-1-acetyl-3-methylpiperidine
is_a: CHEBI:48591

[Term]
id: CHEBI:41171
name: (4-benzylpiperidin-1-yl)-(5-amidinomethyl-3aH-indol-2-yl)methanone
is_a: CHEBI:48591
is_a: CHEBI:46921
is_a: CHEBI:35359

[Term]
id: CHEBI:45382
name: (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
is_a: CHEBI:48630
is_a: CHEBI:48591

[Term]
id: CHEBI:40797
name: (2S)-1-acetylpiperidine-2-carboxylic acid
is_a: CHEBI:48591
is_a: CHEBI:26148

[Term]
id: CHEBI:45641
name: (1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
is_a: CHEBI:48630
is_a: CHEBI:48591

[Term]
id: CHEBI:45157
name: 1-[3-(1-\{[5-(2-phenylethyl)pyridin-3-yl]carbonyl\}piperidin-4-yl)phenyl]methanamine
is_a: CHEBI:48591
is_a: CHEBI:25529

[Term]
id: CHEBI:47664
name: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
synonym: "[H]c1nc([H])c([H])c(c1[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C(=C2c3nc([H])c(c([H])c3C([H])([H])C([H])([H])c3c([H])c(Cl)c([H])c([H])c23)C([H])([H])[H])C([H])([H])C1([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJDFLBHKZQUEFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:48593
is_a: CHEBI:48591

[Term]
id: CHEBI:44489
name: [(1R)-2-(3-\{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl\}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
is_a: CHEBI:25477
is_a: CHEBI:48591
is_a: CHEBI:48613

[Term]
id: CHEBI:41207
name: 3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide
is_a: CHEBI:22702
is_a: CHEBI:48591
is_a: CHEBI:35359

[Term]
id: CHEBI:47097
name: 4-(2-\{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl\}-2-oxoethyl)piperidine-1-carboxamide
is_a: CHEBI:37141
is_a: CHEBI:36683
is_a: CHEBI:48593
is_a: CHEBI:48592
is_a: CHEBI:48591
is_a: CHEBI:48585

[Term]
id: CHEBI:47315
name: 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
is_a: CHEBI:46921
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:48591
is_a: CHEBI:48590

[Term]
id: CHEBI:40355
name: 5-pentyl-N-\{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl\}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridin-2-carboxamide
is_a: CHEBI:22888
is_a: CHEBI:48591
is_a: CHEBI:48634
is_a: CHEBI:25529

[Term]
id: CHEBI:40145
name: 6-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid
is_a: CHEBI:48591
is_a: CHEBI:48588
is_a: CHEBI:48719
is_a: CHEBI:36172

[Term]
id: CHEBI:42546
name: piperidine-1-carbaldehyde
is_a: CHEBI:48591

[Term]
id: CHEBI:41973
name: N-\{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl\}-3-pyridin-3-ylpropanamide
is_a: CHEBI:48591
is_a: CHEBI:26421

[Term]
id: CHEBI:44039
name: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine
is_a: CHEBI:25477
is_a: CHEBI:35359
is_a: CHEBI:48591
is_a: CHEBI:25985

[Term]
id: CHEBI:42150
name: ethyl oxo(piperidin-1-yl)acetate
is_a: CHEBI:48591

[Term]
id: CHEBI:40833
name: (3-\{(1R)-3-(3,4-dimethoxyphenyl)-1-[(\{(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl\}carbonyl)oxy]propyl\}phenoxy)acetic acid
is_a: CHEBI:48591

[Term]
id: CHEBI:43313
name: N-[(1R)-2-\{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl\}-1-(cyclohexylmethyl)-2-oxoethyl]glycine
is_a: CHEBI:24436
is_a: CHEBI:48591
is_a: CHEBI:48592

[Term]
id: CHEBI:48604
name: carnitinamide
def: "An amino acid amide that has formula C7H17N2O2." []
synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:37622

[Term]
id: CHEBI:50447
name: (S)-carnitinamide
def: "A carnitinamide that has formula C7H17N2O2." []
synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-LURJTMIESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48604

[Term]
id: CHEBI:50453
name: desferrioxamine
is_a: CHEBI:37622

[Term]
id: CHEBI:50454
name: acyclic desferrioxamine
is_a: CHEBI:50453

[Term]
id: CHEBI:4356
name: desferrioxamine B
def: "An acyclic desferrioxamine that has formula C25H48N6O8." []
synonym: "deferoxaminum" RELATED INN [ChEBI:]
synonym: "deferoxamine" RELATED INN [ChEBI:]
synonym: "Desferrioxamine" RELATED [DrugBank:]
synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "deferoxamina" RELATED INN [ChemIDplus:]
synonym: "DFO" RELATED [DrugBank:]
synonym: "deferoxamine" RELATED INN [ChemIDplus:]
synonym: "deferrioxamine B" RELATED [ChemIDplus:]
synonym: "Deferrioxamine" RELATED [DrugBank:]
synonym: "Deferoxamin" RELATED [DrugBank:]
synonym: "C25H48N6O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50454

[Term]
id: CHEBI:31460
name: desferrioxamine B mesylate
def: "A methanesulfonate salt that has formula C26H52N6SO11." []
synonym: "Desferrioxamine mesylate" RELATED [ChemIDplus:]
synonym: "Desferin" RELATED BRAND_NAME [DrugBank:]
synonym: "Deferoxamine methanesulfonate" RELATED [ChemIDplus:]
synonym: "Deferoxamine mesylate" RELATED [ChemIDplus:]
synonym: "Desferrioxamine methanesulfonate" RELATED [ChemIDplus:]
synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desferal" RELATED BRAND_NAME [DrugBank:]
synonym: "Deferoxamine B mesylate" RELATED [ChemIDplus:]
synonym: "C26H52N6SO11" RELATED FORMULA [ChEBI:]
synonym: "C25H48N6O8.CH4SO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDDIJAWJANBQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:50439
name: desferrioxamine G
def: "An acyclic desferrioxamine that has formula C27H50N6O10." []
synonym: "32-amino-5,16,27-trihydroxy-4,12,15,23,26-pentaoxo-5,11,16,22,27-pentaazadotriacontan-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H50N6O10" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIVGUYBAQIHKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50454
is_a: CHEBI:25384

[Term]
id: CHEBI:50456
name: desferrioxamine D1
synonym: "CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEYBTYRDMTXDKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50454

[Term]
id: CHEBI:50455
name: cyclic desferrioxamine
is_a: CHEBI:50453

[Term]
id: CHEBI:50437
name: desferrioxamine E
def: "A cyclic desferrioxamine that has formula C27H48N6O9." []
synonym: "deferrioxamine E" RELATED [ChemIDplus:]
synonym: "nocardamine" RELATED [ChemIDplus:]
synonym: "nocardamin" RELATED [ChemIDplus:]
synonym: "1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48N6O9" RELATED FORMULA [ChEBI:]
synonym: "ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHKCCADZVLTPPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50455

[Term]
id: CHEBI:50432
name: putrebactin
def: "A carboxamide that has formula C16H28N4O6." []
synonym: "1,11-dihydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N4O6" RELATED FORMULA [ChEBI:]
synonym: "ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONQBBCUWASUJGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:50434
name: alcaligin
def: "A carboxamide that has formula C16H28N4O8." []
synonym: "(8S,18S)-1,8,11,18-tetrahydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N4O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZZLZFXDNDCIOU-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:2639
name: amiloride
def: "A pyrazine that has formula C6H8ClN7O." []
synonym: "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "amiloride" RELATED INN [ChEBI:]
synonym: "amilorida" RELATED INN [ChemIDplus:]
synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" RELATED [ChemIDplus:]
synonym: "amiloridum" RELATED INN [ChemIDplus:]
synonym: "Amiloride" EXACT [KEGG COMPOUND:]
synonym: "C6H8ClN7O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:38314

[Term]
id: CHEBI:50665
name: tricarboxylic acid amide
synonym: "tricarboxylic acid amides" RELATED [ChEBI:]
synonym: "tricarboxylic acid amide" EXACT [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:50666
name: tricarboxylic acid triamide
synonym: "tricarboxylic acid triamide" EXACT [ChEBI:]
synonym: "tricarboxylic acid triamides" RELATED [ChEBI:]
is_a: CHEBI:50665

[Term]
id: CHEBI:50662
name: marimastat
def: "A tricarboxylic acid triamide that has formula C15H29N3O5." []
synonym: "(2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N(1),2-dihydroxy-3-(2-methylpropyl)butanediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "marimastat" RELATED INN [KEGG DRUG:]
synonym: "C15H29N3O5" RELATED FORMULA [KEGG DRUG:]
synonym: "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCSMOTCMPXTDND-OUAUKWLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50666

[Term]
id: CHEBI:52612
name: N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide
def: "A tricarboxylic acid triamide that has formula C24H18N6O3." []
synonym: "N,N',N''-tris(pyridin-3-yl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N',N''-tris(3-pyridinyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:]
synonym: "C24H18N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H18N6O3/c31-22(28-19-4-1-7-25-13-19)16-10-17(23(32)29-20-5-2-8-26-14-20)12-18(11-16)24(33)30-21-6-3-9-27-15-21/h1-15H,(H,28,31)(H,29,32)(H,30,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIESXEPMSSBHNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50666

[Term]
id: CHEBI:52613
name: N,N',N''-tris(4-pyridylmethyl)benzene-1,3,5-tricarboxamide
def: "A tricarboxylic acid triamide that has formula C27H24N6O3." []
synonym: "N,N',N''-tris(pyridin-4-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N',N''-tris(4-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:]
synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H24N6O3/c34-25(31-16-19-1-7-28-8-2-19)22-13-23(26(35)32-17-20-3-9-29-10-4-20)15-24(14-22)27(36)33-18-21-5-11-30-12-6-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SICFTTRJRGHNEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50666

[Term]
id: CHEBI:52614
name: N,N',N''-tris(3-pyridylmethyl)benzene-1,3,5-tricarboxamide
def: "A tricarboxylic acid triamide that has formula C27H24N6O3." []
synonym: "N,N',N''-tris(pyridin-3-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N',N''-tris(3-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:]
synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H24N6O3/c34-25(31-16-19-4-1-7-28-13-19)22-10-23(26(35)32-17-20-5-2-8-29-14-20)12-24(11-22)27(36)33-18-21-6-3-9-30-15-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBBQMKCZFAAMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50666

[Term]
id: CHEBI:51456
name: cyclopropylcarboxamide
def: "Carboxamides RC(=O)NR'R'' where R is a cyclopropyl group." []
synonym: "cyclopropylcarboxamides" RELATED [ChEBI:]
synonym: "[*]N([*])C(=O)C1CC1" RELATED SMILES [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:51457
name: cyclopropanecarboxamide
def: "A cyclopropylcarboxamide that has formula C4H7NO." []
synonym: "cyclopropyl carboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "carbamoylcyclopropane" RELATED [ChemIDplus:]
synonym: "cyclopropylcarboxamide" RELATED [ChemIDplus:]
synonym: "cyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIMMVWOEOZMVMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51456

[Term]
id: CHEBI:51459
name: N,N-dimethylcyclopropanecarboxamide
def: "A cyclopropylcarboxamide that has formula C6H11NO." []
synonym: "N,N-dimethylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVQLGAFYVKJEDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51456

[Term]
id: CHEBI:3434
name: carpropamid
def: "A cyclopropylcarboxamide that has formula C15H18Cl3NO." []
synonym: "2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carpropamid" EXACT [KEGG COMPOUND:]
synonym: "C15H18Cl3NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXDMAYSSBPYBFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51456

[Term]
id: CHEBI:47351
name: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
def: "A carpropamid that has formula C15H18Cl3NO." []
synonym: "((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE" RELATED [PDBeChem:]
synonym: "(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18Cl3NO" RELATED FORMULA [ChEBI:]
synonym: "CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXDMAYSSBPYBFW-RULNRJAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3434

[Term]
id: CHEBI:51512
name: acylamide
def: "A carboxamide of general formula RC(=)NR2 where one or more of the R groups is an acyl group." []
synonym: "acylamides" RELATED [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:51514
name: N-acylamide
def: "An acylamide having the general structure R(1)C(=O)NR(2)R(3) where one or both of R(2) and R(2) is an acyl group." []
synonym: "N-acylamides" RELATED [ChEBI:]
is_a: CHEBI:51512

[Term]
id: CHEBI:51515
name: N-butyrylbenzamide
def: "A N-acylamide that has formula C11H13NO2." []
synonym: "N-(1-oxobutyl)benzamide" RELATED [ChemIDplus:]
synonym: "N-butanoylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO2/c1-2-6-10(13)12-11(14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZASOBLABHUGCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51514

[Term]
id: CHEBI:48033
name: cobyrinic acid a,c diamide
is_a: CHEBI:37622

[Term]
id: CHEBI:28531
name: cob(I)yrinic acid a,c diamide
alt_id: CHEBI:23329
alt_id: CHEBI:3785
def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." []
synonym: "Cob(I)yrinate a,c diamide" RELATED [KEGG COMPOUND:]
synonym: "Cob(I)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:]
synonym: "Cob(I)yrinate diamide" RELATED [KEGG COMPOUND:]
synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKLHEMWEQJCPPF-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48033
relationship: is_conjugate_acid_of CHEBI:58575

[Term]
id: CHEBI:27937
name: cob(II)yrinic acid a,c diamide
alt_id: CHEBI:23331
alt_id: CHEBI:3787
def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." []
synonym: "Cob(II)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:]
synonym: "Cob(II)yrinate a,c diamide" RELATED [KEGG COMPOUND:]
synonym: "Cob(II)yrinate diamide" RELATED [KEGG COMPOUND:]
synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADMSJRJSGLGJI-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48033
relationship: is_conjugate_acid_of CHEBI:58537

[Term]
id: CHEBI:48034
name: cob(III)yrinic acid a,c diamide
def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." []
synonym: "C45H61CoN6O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZVQKRGLFFEGKE-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48033

[Term]
id: CHEBI:2482
name: adenosylcob(III)yrinic acid a,c-diamide
def: "A cobalt corrinoid that has formula C55H73CoN11O15." []
synonym: "Adenosyl cobyrinate diamide" RELATED [KEGG COMPOUND:]
synonym: "Adenosylcobyrinic acid a,c-diamide" RELATED [KEGG COMPOUND:]
synonym: "Adenosylcob(III)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:]
synonym: "Adenosyl cobyrinate a,c diamide" RELATED [KEGG COMPOUND:]
synonym: "C55H73CoN11O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCNLJCZKGHKJGF-NQYRMHKHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58503
is_a: CHEBI:33906

[Term]
id: CHEBI:53077
name: 6-(4-hydroxy-3-nitrobenzamido)hexanoic acid
def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent." []
synonym: "6-[(4-hydroxy-3-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N2O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O6/c16-11-6-5-9(8-10(11)15(20)21)13(19)14-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,14,19)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKAIUEFOZOWBMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:35716
is_a: CHEBI:37622

[Term]
id: CHEBI:53087
name: 6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid
def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent." []
synonym: "NIP" RELATED [ChEBI:]
synonym: "6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15IN2O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRSRBWYEXNTPBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:25384
is_a: CHEBI:37142
is_a: CHEBI:37622

[Term]
id: CHEBI:53763
name: 3-methylthiofentanyl
def: "A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position." []
synonym: "N-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyl-thiofentanyl" RELATED [DrugBank:]
synonym: "N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:]
synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26151
is_a: CHEBI:26961

[Term]
id: CHEBI:53764
name: (3R)-methylthiofentanyl
def: "The (R)-enantiomer of 3-methylthiofentanyl." []
synonym: "N-{(3R)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@H]1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-DIAVIDTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53763

[Term]
id: CHEBI:53765
name: (3S)-methylthiofentanyl
def: "The (S)-enantiomer of 3-methylthiofentanyl." []
synonym: "N-{(3S)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@@H]1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-DIMJTDRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53763

[Term]
id: CHEBI:2569
name: alfentanil
def: "A piperidine compound having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position." []
synonym: "alfentanilum" RELATED INN [DrugBank:]
synonym: "N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide" RELATED [ChemIDplus:]
synonym: "alfentanil" RELATED INN [KEGG DRUG:]
synonym: "Alfentanyl" RELATED [DrugBank:]
synonym: "C21H32N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622

[Term]
id: CHEBI:601027
name: aliskiren
alt_id: CHEBI:580746
alt_id: CHEBI:41356
def: "A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position." []
synonym: "aliskiren" RELATED INN [KEGG DRUG:]
synonym: "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "SPP 100" RELATED [DrugBank:]
synonym: "C30H53N3O6" RELATED FORMULA [ChEBI:]
synonym: "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:25235

[Term]
id: CHEBI:3353
name: candoxatril
alt_id: CHEBI:152166
def: "The 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure." []
synonym: "cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "candoxatril" RELATED INN [ChemIDplus:]
synonym: "[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid" RELATED [ChEBI:]
synonym: "4-({1-[(S)-2-(Indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:]
synonym: "C29H41NO7" RELATED FORMULA [ChEBI:]
synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTWZVMIYIIVABD-OEMFJLHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:37622
is_a: CHEBI:33308

[Term]
id: CHEBI:3354
name: candoxatrilat
alt_id: CHEBI:380571
def: "The amide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure." []
synonym: "cis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "candoxatrilat" RELATED INN [KEGG DRUG:]
synonym: "candoxatrilate" RELATED [ChEBI:]
synonym: "Candoxatrilat" EXACT [KEGG COMPOUND:]
synonym: "4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:]
synonym: "C20H33NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZWIDANLCXHBM-HRCADAONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:37622

[Term]
id: CHEBI:43081
name: 8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide
def: "An optically active carboxylic acid also having amide and phosphonate functional groups." []
synonym: "N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE" RELATED [PDBeChem:]
synonym: "(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H29N2O7P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKQZZKSBRCTCQU-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:37622
is_a: CHEBI:37592

[Term]
id: CHEBI:391960
name: darifenacin
def: "2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a  2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence." []
synonym: "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide" RELATED [ChemIDplus:]
synonym: "DARIFENACIN" EXACT [ChEMBL:]
synonym: "darifenacin" RELATED INN [ChemIDplus:]
synonym: "C28H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:38260
is_a: CHEBI:37622

[Term]
id: CHEBI:59833
name: agrocybin
def: "A triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota)." []
synonym: "8-hydroxyocta-2,4,6-triynamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-hydroxy-2,4,6-octatriynamide" RELATED [ChEBI:]
synonym: "8-hydroxyocta-2,4,6-trynoic acid amide" RELATED [ChEBI:]
synonym: "C9H7NO" RELATED FORMULA [ChEBI:]
synonym: "CCC#CC#CC#CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c1-2-3-4-5-6-7-8-9(10)11/h2H2,1H3,(H2,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICLHBUBHBUZPFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59832
is_a: CHEBI:37622

[Term]
id: CHEBI:59838
name: glyoxamides
def: "Compounds with the structure R2NC(=O)C(=O)H." []
synonym: "glyoxamides" EXACT [ChEBI:]
synonym: "R2C2HO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:59839
name: glyoxamide
def: "The simplest of the class of glyoxamides, with no substitution on nitrogen." []
synonym: "2-oxoacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxamic aldehyde" RELATED [ChEBI:]
synonym: "glyoxylic acid amide" RELATED [ChEBI:]
synonym: "C2H3NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMANDCZTVNQSNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59838

[Term]
id: CHEBI:59840
name: monoglyoxamide
def: "A compound containing a single glyoxamide unit." []
synonym: "monoglyoxamides" RELATED [ChEBI:]
is_a: CHEBI:59838

[Term]
id: CHEBI:59841
name: bisglyoxamide
def: "A compound containing two glyoxamide units." []
synonym: "bisglyoxamides" RELATED [ChEBI:]
is_a: CHEBI:59838

[Term]
id: CHEBI:119915
name: fentanyl
alt_id: CHEBI:310077
alt_id: CHEBI:5012
def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." []
synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:]
synonym: "fentanylum" RELATED INN [ChemIDplus:]
synonym: "1-phenethyl-4-(N-phenylpropionamido)piperidine" RELATED [ChemIDplus:]
synonym: "N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide" RELATED [ChEMBL:]
synonym: "fentanila" RELATED INN [ChemIDplus:]
synonym: "FENTANYL" EXACT [ChEMBL:]
synonym: "N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide" RELATED [ChemIDplus:]
synonym: "N-phenethyl-4-(N-propionylanilino)piperidine" RELATED [ChemIDplus:]
synonym: "N-(1-phenethyl-4-piperidyl)propionanilide" RELATED [ChemIDplus:]
synonym: "fentanyl" RELATED INN [ChemIDplus:]
synonym: "1-phenethyl-4-N-propionylanilinopiperidine" RELATED [ChemIDplus:]
synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide" RELATED [ChEMBL:]
synonym: "C22H28N2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622
is_a: CHEBI:13248

[Term]
id: CHEBI:8802
name: remifentanil
alt_id: CHEBI:211871
def: "A piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline." []
synonym: "remifentanil" RELATED INN [ChemIDplus:]
synonym: "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Remifentanil" EXACT [KEGG COMPOUND:]
synonym: "REMIFENTANIL" EXACT [ChEMBL:]
synonym: "C20H28N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:37622
is_a: CHEBI:13248
is_a: CHEBI:48630

[Term]
id: CHEBI:61074
name: 4-fluorofentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." []
synonym: "p-fluorofentanyl" RELATED [ChEBI:]
synonym: "N-(4-Fluorophenyl)-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:]
synonym: "N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27FN2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXUBAVLIJFTASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622
is_a: CHEBI:37143

[Term]
id: CHEBI:61084
name: carfentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid." []
synonym: "Methyl 1-phenylethyl-4-(N-phenylpropionamido)isonipecotate" RELATED [ChemIDplus:]
synonym: "carfentanila" RELATED INN [ChemIDplus:]
synonym: "Methyl 4-(N-(1-oxopropyl)-N-phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylate" RELATED [ChemIDplus:]
synonym: "carfentanil" RELATED INN [ChemIDplus:]
synonym: "carfentanilum" RELATED INN [ChemIDplus:]
synonym: "Methyl 4-(N-propionyl-N-phenylamino)-1-(2-phenylethyl)-4-piperidine-carboxylate" RELATED [ChemIDplus:]
synonym: "4-((1-Oxopropyl)phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "Carfentanyl" EXACT [ChemIDplus:]
synonym: "methyl 1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDSDEBIZUNNPOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622

[Term]
id: CHEBI:61092
name: 3-methylfentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." []
synonym: "3-MF" RELATED [DrugBank:]
synonym: "mefentanyl" RELATED [DrugBank:]
synonym: "alpha-methylfentanyl" RELATED [ChEBI:]
synonym: "N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:]
synonym: "N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H30N2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLQRZXNZHAOCHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622

[Term]
id: CHEBI:61095
name: lofentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid." []
synonym: "methyl 3-methyl-1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H32N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMYHGORQCPYVBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622

[Term]
id: CHEBI:9316
name: sufentanil
def: "The carboxamide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid." []
synonym: "sufentanilum" RELATED INN [DrugBank:]
synonym: "N-{4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sufentanil" RELATED INN [KEGG DRUG:]
synonym: "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide" RELATED [ChemIDplus:]
synonym: "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:]
synonym: "Sufentanyl" RELATED [DrugBank:]
synonym: "C22H30N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26151
is_a: CHEBI:26961

[Term]
id: CHEBI:61099
name: thienylfentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid." []
synonym: "N-(1-(beta-(2-Thienyl)ethyl)-4-piperidyl)propioanilide" RELATED [ChemIDplus:]
synonym: "Thiofentanyl" RELATED [ChemIDplus:]
synonym: "N-phenyl-N-{1-[2-(2-thienyl)ethyl]piperidin-4-yl}propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Phenyl-N-(1-((2-thienyl)ethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus:]
synonym: "thienylfentanil" RELATED [ChEBI:]
synonym: "C20H26N2OS" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMRFZDHYDKZXPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26151
is_a: CHEBI:26961

[Term]
id: CHEBI:61102
name: N-methylfentanyl
def: "The carboxamide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid." []
synonym: "N-methylfentanil" RELATED [ChEBI:]
synonym: "N-(1-methylpiperidin-4-yl)-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(C)CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-11-16(2)12-10-14/h4-8,14H,3,9-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCMUWYHREXSXFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26151

[Term]
id: CHEBI:61106
name: carboxyfentanyl
def: "The carboxamide resulting from acylation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic anhydride." []
synonym: "4-oxo-4-{phenyl[1-(2-phenylethyl)piperidin-4-yl]amino}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEVFKTVEGJUHHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:37622
is_a: CHEBI:25384

[Term]
id: CHEBI:61233
name: spermidine hydroxycinnamic acid conjugate
def: "A carboxamide derivative between one or more of the nitrogens of spermidine and a hydroxycinnamic acid." []
synonym: "spermidine hydroxycinnamate conjugate" RELATED [ChEBI:]
synonym: "hydroxycinnamic acid spermidine" RELATED [ChEBI:]
synonym: "spermidine hydroxycinnamic acid conjugates" RELATED [ChEBI:]
synonym: "hydroxycinnamic acid spermidines" RELATED [ChEBI:]
synonym: "spermidine hydroxycinnamate conjugates" RELATED [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:61514
name: tricoumaroyl spermidine
def: "A spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid." []
synonym: "N(1),N(5),N(10)-tri-[(E)-p-coumaroyl]spermidine" RELATED [ChEBI:]
synonym: "N(1),N(5),N(10)-tricoumaroylspermidine" RELATED [ChEBI:]
synonym: "N(1),N(5),N(10)-tri-(4-coumaroyl)spermidine" RELATED [ChEBI:]
synonym: "(2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1),N(5),N(10)-tricoumaroyl spermidine" RELATED [ChEBI:]
synonym: "C34H37N3O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2ccc(O)cc2)C(=O)\\C=C\\c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFDVWJCSCYDRMZ-AUCPOXKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61233

[Term]
id: CHEBI:61516
name: N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine
def: "A spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid." []
synonym: "(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-(3-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino}propyl)-N-(4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino}butyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H45N3O12" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)NCCCN(CCCCNC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)C(=O)\\C=C\\c2cc(O)c(O)c(OC)c2)cc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIYOYDFZENIVGB-FOXWYSRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61233

[Term]
id: CHEBI:9973
name: vibriobactin
def: "A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine." []
synonym: "(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H39N5O11" RELATED FORMULA [ChEBI:]
synonym: "C35H39N5O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLMKLMMXMOTPRU-YOAXHERRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:46812

[Term]
id: CHEBI:61375
name: ferric-vibriobactin
def: "An iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin." []
synonym: "[(4S,5R)-N-(3-{[2,3-di(hydroxy-kappaO)benzoyl]amino}propyl)-2-[2,3-di(hydroxy-kappaO)phenyl]-N-{3-[({(4R,5S)-2-[2,3-di(hydroxy-kappaO)phenyl]-5-methyl-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]propyl}-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamidato(6-)]ferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferrivibriobactin" RELATED [SUBMITTER:]
synonym: "fe-vibriobactin" RELATED [SUBMITTER:]
synonym: "ferric vibriobactin" RELATED [ChEBI:]
synonym: "C35H33FeN5O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N=C(O[C@H]1C)c1cccc3[O-][Fe+3]456([O-]c7cccc(C(=O)NCCCN(CCCNC2=O)C(=O)[C@@]2([H])N=C(O[C@@H]2C)c2cccc([O-]4)c2[O-]5)c7[O-]6)[O-]c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-6/t18-,19+,26+,27-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCZXQZJLNMPXIV-VBIAIPROSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:24079
name: formamides
def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." []
is_a: CHEBI:37622

[Term]
id: CHEBI:18837
name: (nitroamino)methylformamide
is_a: CHEBI:24079

[Term]
id: CHEBI:16397
name: formamide
alt_id: CHEBI:40895
alt_id: CHEBI:24078
alt_id: CHEBI:5143
alt_id: CHEBI:14275
def: "The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes." []
synonym: "Ameisensaeureamid" RELATED [ChEBI:]
synonym: "Formamid" RELATED [ChEBI:]
synonym: "formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "formimidic acid" RELATED [ChemIDplus:]
synonym: "carbamaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Methanamid" RELATED [ChEBI:]
synonym: "FORMAMIDE" EXACT [PDBeChem:]
synonym: "Methanamide" RELATED [KEGG COMPOUND:]
synonym: "Formamide" EXACT [KEGG COMPOUND:]
synonym: "CH3NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:24079

[Term]
id: CHEBI:35877
name: 5-formamidopyrimidine
def: "A formamidopyrimidine that has formula C5H5N3O." []
synonym: "formamidopyrimidine" RELATED [ChEBI:]
synonym: "N-pyrimidin-5-ylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cncnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKKLCOFTJVNYAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24079
is_a: CHEBI:38339

[Term]
id: CHEBI:17945
name: N-cyclohexylformamide
alt_id: CHEBI:7261
alt_id: CHEBI:12595
alt_id: CHEBI:41747
def: "A formamide that has formula C7H13NO." []
synonym: "N-cyclohexylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "formamidocyclohexane" RELATED [ChemIDplus:]
synonym: "N-Cyclohexylformamid" RELATED [ChEBI:]
synonym: "N-Zyklohexylformamid" RELATED [ChEBI:]
synonym: "N-Cyclohexylformamide" EXACT [KEGG COMPOUND:]
synonym: "CYCLOHEXYLFORMAMIDE" RELATED [PDBeChem:]
synonym: "C7H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWGXDLRCJNEEGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24079

[Term]
id: CHEBI:17741
name: N,N-dimethylformamide
alt_id: CHEBI:21454
alt_id: CHEBI:7076
alt_id: CHEBI:12425
alt_id: CHEBI:42077
def: "A formamide that has formula C3H7NO." []
synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyldimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Dimethylformamide" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylformamide" EXACT [KEGG COMPOUND:]
synonym: "DMF" RELATED [KEGG COMPOUND:]
synonym: "N,N-Dimethylmethanamide" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24079

[Term]
id: CHEBI:28219
name: N-furfurylformamide
alt_id: CHEBI:21719
alt_id: CHEBI:7284
is_a: CHEBI:24129
is_a: CHEBI:24079

[Term]
id: CHEBI:43989
name: morpholine-4-carbaldehyde
is_a: CHEBI:38785

[Term]
id: CHEBI:41117
name: N-benzylformamide
def: "A formamide that has formula C8H9NO." []
synonym: "N-(phenylmethyl)formamide" RELATED [NIST Chemistry WebBook:]
synonym: "benzyl formamide" RELATED [NIST Chemistry WebBook:]
synonym: "N-BENZYLFORMAMIDE" EXACT [PDBeChem:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIBOGKHTXBPGEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24079

[Term]
id: CHEBI:52902
name: benzylaminocarbonyl group
def: "An organyl group of formula -CONHCH2Ph." []
synonym: "-CONHCH2Ph" RELATED [ChEBI:]
synonym: "N-benzylformamide group" RELATED [SUBMITTER:]
synonym: "C8H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52901
relationship: has_parent_hydride CHEBI:41117

[Term]
id: CHEBI:7438
name: N-methylformamide
alt_id: CHEBI:105684
def: "A formamide compound having an N-methyl substituent." []
synonym: "HCONHCH3" RELATED [NIST Chemistry WebBook:]
synonym: "N-Monomethylformamide" RELATED [NIST Chemistry WebBook:]
synonym: "N-methylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NMF" RELATED [KEGG COMPOUND:]
synonym: "N-Methylformamide" EXACT [KEGG COMPOUND:]
synonym: "Methylformamide" RELATED [ChemIDplus:]
synonym: "Monomethylformamide" RELATED [ChemIDplus:]
synonym: "N-Methyl-formamide" RELATED [ChEMBL:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)NC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24079

[Term]
id: CHEBI:22584
name: antimycin A
def: "A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison." []
synonym: "Antipiricullin" RELATED [ChemIDplus:]
synonym: "Fintrol" RELATED [ChemIDplus:]
synonym: "antimycin A1b" RELATED [ChEBI:]
synonym: "Virosin" RELATED [ChemIDplus:]
synonym: "(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antimycin A1" RELATED [KEGG COMPOUND:]
synonym: "C28H40N2O9" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cccc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](CCCCCC)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIFFUZWRFRDZJC-SBOOETFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:35779
is_a: CHEBI:24079

[Term]
id: CHEBI:28904
name: N-formylisoglutamic acid
alt_id: CHEBI:24095
alt_id: CHEBI:5155
def: "A 1,5-dicarboxylic acid compound having a 3-formamido substituent." []
synonym: "3-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(CC(O)=O)NC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXAHNKVDGAGBNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:24079

[Term]
id: CHEBI:59547
name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate
def: "The 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate." []
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:]
synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:]
synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:]
synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:24079
relationship: is_conjugate_acid_of CHEBI:59548

[Term]
id: CHEBI:59986
name: N(alpha)-formyl-N(epsilon)-fructosyllysine
def: "A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine." []
synonym: "N(alpha)-formyl-N(epsilon)-fructosyl-L-lysine" RELATED [ChEBI:]
synonym: "alpha-formyl-epsilon-1-deoxyfructosyl-L-lysine" RELATED [ChEBI:]
synonym: "N(alpha)-formyl-N(epsilon)-fructosyl-L-lysine" RELATED [ChEBI:]
synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-N(2)-formyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-Formyl-N(epsilon)-fructoselysine" RELATED [ChemIDplus:]
synonym: "alpha-N-Formyl-(epsilon-N-1-deoxy-1-fructosyl)-L-lysine" RELATED [ChemIDplus:]
synonym: "C13H24N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/t8-,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUDOMKMNAWXLBB-JTLRNRKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35258
is_a: CHEBI:24103
is_a: CHEBI:24079

[Term]
id: CHEBI:55476
name: N-formyl-D-kynurenine
def: "A formamide that is the D-enantiomer of N-formylkynurenine." []
synonym: "(2R)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16733
is_a: CHEBI:24079

[Term]
id: CHEBI:63082
name: N-[2-hydroxy-5-(1-hydroxy-2-\{[1-(4-methoxyphenyl)propan-2-yl]amino\}ethyl)phenyl]formamide
synonym: "[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:24079
is_a: CHEBI:50995
is_a: CHEBI:35681
is_a: CHEBI:25990

[Term]
id: CHEBI:408174
name: arformoterol
def: "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and  bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." []
synonym: "(-)-formoterol" RELATED [ChemIDplus:]
synonym: "arformoterol" RELATED INN [KEGG DRUG:]
synonym: "(R,R)-formoterol" RELATED [DrugBank:]
synonym: "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63082
relationship: is_conjugate_base_of CHEBI:63107

[Term]
id: CHEBI:5147
name: formoterol
def: "A racemate consisting of equal amounts of arformoterol (the active enantiomer) and (S,S)-formoterol (the inactive enantiomer). Its fumaric acid salt is used as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema)." []
synonym: "N-{2-hydroxy-5-[(1RS)-1-hydroxy-2-{[(2RS)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" RELATED [ChEBI:]
synonym: "(+-)-2'-hydroxy-5'-((RS)-1-hydroxy-2-(((RS)-p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide" RELATED [ChemIDplus:]
synonym: "formoterolum" RELATED INN [ChemIDplus:]
synonym: "(R*,R*)-(+-)-N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide" RELATED [ChEBI:]
synonym: "(+-)-formoterol" RELATED [ChEBI:]
synonym: "formoterol" RELATED INN [ChemIDplus:]
synonym: "rac-N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911
relationship: is_conjugate_base_of CHEBI:63111

[Term]
id: CHEBI:63081
name: (S,S)-formoterol
def: "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration." []
synonym: "(+)-formoterol" RELATED [ChEBI:]
synonym: "(S,S)-N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formaldehyde" RELATED [ChEBI:]
synonym: "N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-ORAYPTAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63082
relationship: is_conjugate_base_of CHEBI:63110

[Term]
id: CHEBI:3090
name: bicalutamide
synonym: "Casodex" RELATED BRAND_NAME [DrugBank:]
synonym: "bicalutamida" RELATED INN [ChEBI:]
synonym: "(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bicalutamidum" RELATED INN [ChEBI:]
synonym: "bicalutamide" RELATED INN [ChEBI:]
synonym: "C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:16670
name: peptide
alt_id: CHEBI:7990
alt_id: CHEBI:25906
alt_id: CHEBI:14753
def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid." []
synonym: "peptidos" RELATED [ChEBI:]
synonym: "peptido" RELATED [ChEBI:]
synonym: "Peptid" RELATED [ChEBI:]
synonym: "Peptide" EXACT [KEGG COMPOUND:]
synonym: "peptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO2R(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37622
is_a: CHEBI:50047

[Term]
id: CHEBI:35256
name: nucleotide-glycopeptide
is_a: CHEBI:16670

[Term]
id: CHEBI:35257
name: UDP-glycopeptide
is_a: CHEBI:35256

[Term]
id: CHEBI:27835
name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2
alt_id: CHEBI:9828
alt_id: CHEBI:22121
is_a: CHEBI:35257

[Term]
id: CHEBI:28360
name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala
alt_id: CHEBI:9829
alt_id: CHEBI:22122
is_a: CHEBI:35257

[Term]
id: CHEBI:28639
name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid
alt_id: CHEBI:13481
alt_id: CHEBI:13463
alt_id: CHEBI:9831
alt_id: CHEBI:22124
alt_id: CHEBI:13460
def: "A UDP-glycopeptide that has formula C35H55N7O26P2." []
synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-oxo-1-{[(2S)-1-{[(1R)-4-{[(2S,6R)-6-aminoheptan-2-yl]amino}-1-carboxy-4-oxobutyl]amino}-1-oxopropan-2-yl]amino}propan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm" RELATED [IUBMB:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "C35H55N7O26P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHLBZKCGUXHGP-YTNWDHIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:58582

[Term]
id: CHEBI:28289
name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine
alt_id: CHEBI:13464
alt_id: CHEBI:13484
alt_id: CHEBI:22130
def: "A UDP-glycopeptide that has formula C34H55N7O24P2." []
synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-QCUJSUFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:58559

[Term]
id: CHEBI:9837
name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine
def: "A UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine that has formula C34H55N7O24P2." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-BSIIKIOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28289

[Term]
id: CHEBI:16970
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid
alt_id: CHEBI:13482
alt_id: CHEBI:22125
alt_id: CHEBI:13461
alt_id: CHEBI:9832
def: "A UDP-glycopeptide that has formula C28H43N5O23P2." []
synonym: "UDP-Mur2Ac-L-Ala-D-Glu" RELATED [IUBMB:]
synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamo-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-MurNAc-L-Ala-D-Glu" RELATED [ChEBI:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid" EXACT [UniProt:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C28H43N5O23P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJZCATPXPWFLHF-DNMPHPEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:57968

[Term]
id: CHEBI:46143
name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid
def: "A UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid that has formula C28H43N5O23P2." []
synonym: "URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE" RELATED [PDBeChem:]
synonym: "C28H43N5O23P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJZCATPXPWFLHF-HPUCEMLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16970

[Term]
id: CHEBI:48740
name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine
def: "A UDP-glycopeptide that has formula C34H55N7O24P2." []
synonym: "D-Lys(UDP-MurNAc-L-Ala-D-Glu)" RELATED [ChEBI:]
synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJBCXPZQHYEFSH-DDZDIQEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:58755

[Term]
id: CHEBI:18199
name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:13462
alt_id: CHEBI:9833
alt_id: CHEBI:22126
def: "UDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group)." []
synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala" RELATED [IUBMB:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C41H65N9O28P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMWOXEZVYQDRDF-MCZXNMLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:61386

[Term]
id: CHEBI:28081
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine
alt_id: CHEBI:22127
alt_id: CHEBI:9834
is_a: CHEBI:35257

[Term]
id: CHEBI:17277
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13485
alt_id: CHEBI:9835
alt_id: CHEBI:22128
alt_id: CHEBI:13465
def: "UDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group)." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(58)44-18(3)38(63)64)43-35(61)21(8-6-7-12-41)47-36(62)22(9-10-26(53)54)46-33(59)17(2)42-34(60)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)49-13-11-25(52)48-40(49)65/h11,13,16-19,21-24,27-31,37,39,50,55-57H,6-10,12,14-15,41H2,1-5H3,(H,42,60)(H,43,61)(H,44,58)(H,45,51)(H,46,59)(H,47,62)(H,53,54)(H,63,64)(H,66,67)(H,68,69)(H,48,52,65)/t16-,17+,18-,19?,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAXSYKNMKWGHOF-QCPWMREWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:58086

[Term]
id: CHEBI:17329
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:9836
alt_id: CHEBI:13483
alt_id: CHEBI:22129
def: "A UDP-glycopeptide that has formula C43H70N10O27P2." []
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C43H70N10O27P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOIHXKOMJNILFH-OJLNBEQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:58106

[Term]
id: CHEBI:16329
name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine
alt_id: CHEBI:13479
alt_id: CHEBI:9838
alt_id: CHEBI:22131
def: "A UDP-glycopeptide that has formula C34H55N7O24P2." []
synonym: "uridine 5'-(3-{2-acetamido-3-O-[1-({(2S)-1-[(4-{[(1S)-5-amino-1-carboxypentyl]amino}-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl}amino)-1-oxopropan-2-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys)" RELATED [ChEBI:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXBLSQNZKMJACT-SUZIGWMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:57736

[Term]
id: CHEBI:16574
name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13494
alt_id: CHEBI:13480
alt_id: CHEBI:9841
alt_id: CHEBI:13501
alt_id: CHEBI:22136
def: "A UDP-glycopeptide that has formula C40H65N9O26P2." []
synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [ChEBI:]
synonym: "uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-aminobutyl)-2,13-dicarboxy-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFMVORMCVGOQKR-FQSOPKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: is_conjugate_acid_of CHEBI:57821

[Term]
id: CHEBI:38579
name: peptide pheromone
synonym: "peptide pheromones" RELATED [ChEBI:]
is_a: CHEBI:16670

[Term]
id: CHEBI:46895
name: lipopeptide
def: "A compound consisting of a peptide with attached lipid." []
synonym: "LP" RELATED [ChEBI:]
synonym: "lipopeptides" RELATED [ChEBI:]
is_a: CHEBI:16670
is_a: CHEBI:18059

[Term]
id: CHEBI:46896
name: diacyl lipopeptide
synonym: "diacyl lipopeptides" RELATED [ChEBI:]
synonym: "diacyl lipopeptide" EXACT [ChEBI:]
synonym: "diacylated lipopeptides" RELATED [ChEBI:]
synonym: "diacylated lipopeptide" RELATED [ChEBI:]
is_a: CHEBI:46895

[Term]
id: CHEBI:46889
name: S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys
def: "A diacyl lipopeptide that has formula C65H126N10O12S." []
synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine" RELATED [ChEBI:]
synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" RELATED [IUPAC:]
synonym: "Pam2CSK4" RELATED [ChEBI:]
synonym: "C65H126N10O12S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJUIOEFZFQRWJG-KKIBDXJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46896

[Term]
id: CHEBI:17739
name: N-tetradecanoylglycylpeptide
alt_id: CHEBI:12529
alt_id: CHEBI:7346
synonym: "N-tetradecanoylglycylpeptide" EXACT [UniProt:]
synonym: "N-Tetradecanoylglycylpeptide" EXACT [KEGG COMPOUND:]
synonym: "C16H31NO3(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:46895
relationship: is_conjugate_acid_of CHEBI:58258

[Term]
id: CHEBI:57248
name: echinocandin
def: "Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp." []
synonym: "echinocandins" RELATED [ChEBI:]
is_a: CHEBI:46895

[Term]
id: CHEBI:315018
name: echinocandin B
def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity." []
synonym: "(9Z,12Z)-N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}octadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[(9Z,12Z)-octadeca-9,12-dienoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H81N7O16" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAUOJMHVEYMQQG-HVYQDZECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57248

[Term]
id: CHEBI:315019
name: cilofungin
def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans." []
synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4-(octyloxy)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cilofungina" RELATED INN [ChemIDplus:]
synonym: "cilofunginum" RELATED INN [ChemIDplus:]
synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[4-(octyloxy)benzoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cilofungin" RELATED INN [ChemIDplus:]
synonym: "C49H71N7O17" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZKCEAHVFVZDJ-MTUMARHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57248

[Term]
id: CHEBI:600520
name: micafungin
alt_id: CHEBI:530001
alt_id: CHEBI:533643
alt_id: CHEBI:533785
alt_id: CHEBI:473847
def: "A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the acetic acid salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy." []
synonym: "micafungin" RELATED INN [ChemIDplus:]
synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mycamine" RELATED [ChemIDplus:]
synonym: "micafungin" RELATED INN [KEGG DRUG:]
synonym: "5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H71N9O23S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIEUQSKUWLMALL-YABMTYFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57248

[Term]
id: CHEBI:474180
name: caspofungin
alt_id: CHEBI:599509
def: "A semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall." []
synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide" RELATED [ChemIDplus:]
synonym: "caspofungin" RELATED INN [ChemIDplus:]
synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0" RELATED [ChEBI:]
synonym: "N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caspofungin" EXACT [ChEMBL:]
synonym: "C52H88N10O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYIKNQVWKBUSNH-OGZDCFRISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613
is_a: CHEBI:57248

[Term]
id: CHEBI:59062
name: polymyxin
def: "Polymyxins are antibiotics with a general structure consisting of a cyclic peptide with a long hydrophobic tail. They disrupt the structure of the bacterial cell membrane by interacting with its phospholipids. Polymyxins are produced by the Gram-positive bacterium Bacillus polymyxa and are selectively toxic for Gram-negative bacteria." []
synonym: "polymyxins" RELATED [ChEBI:]
is_a: CHEBI:24533
is_a: CHEBI:46895

[Term]
id: CHEBI:8309
name: polymyxin B1
def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." []
synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polymyxin B(1)" RELATED [ChEBI:]
synonym: "polymyxin B" RELATED INN [KEGG DRUG:]
synonym: "C56H98N16O13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59062

[Term]
id: CHEBI:59063
name: polymyxin B2
def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." []
synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H96N16O13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59062

[Term]
id: CHEBI:59064
name: colistin A
def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." []
synonym: "Colistin A" EXACT [ChemIDplus:]
synonym: "Colistin IV" RELATED [ChemIDplus:]
synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polymyxin E1" RELATED [ChemIDplus:]
synonym: "Polymixin E1" RELATED [ChemIDplus:]
synonym: "C53H100N16O13" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDJYMJULXQKGMM-RVYUQJQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59062
is_a: CHEBI:25903

[Term]
id: CHEBI:59669
name: colistimethate A
def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." []
synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H110N16O28S5" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSSIRFLGSWHWDE-NHYGBIDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59062
relationship: is_conjugate_acid_of CHEBI:59666
is_a: CHEBI:37793
is_a: CHEBI:25903

[Term]
id: CHEBI:59662
name: colistimethate
def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid. It is prepared from colistin by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic, it is used as its penta-sodium salt in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." []
synonym: "C57H107N16O28S5R" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
is_a: CHEBI:59062
is_a: CHEBI:25903
relationship: is_conjugate_acid_of CHEBI:59661
is_a: CHEBI:37793

[Term]
id: CHEBI:37943
name: colistin
alt_id: CHEBI:34651
alt_id: CHEBI:472593
alt_id: CHEBI:566816
alt_id: CHEBI:659853
alt_id: CHEBI:600596
alt_id: CHEBI:597111
alt_id: CHEBI:596826
alt_id: CHEBI:560465
def: "A multi-component mixture comprising mostly of colistin A (R = Me) and B (R = H), with small amounts of colistin C and other polymyxins, produced by certain strains of Bacillus polymyxa var. colistinus. An antibiotic, it is used as its sulfate salt (for oral or topical use) or as the sodium salt of the N-methylsulfonic acid derivative (the injectable form) in the treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa." []
synonym: "colistina" RELATED INN [ChemIDplus:]
synonym: "polymyxin E" RELATED [ChemIDplus:]
synonym: "colistine" RELATED INN [ChemIDplus:]
synonym: "colistinum" RELATED INN [ChemIDplus:]
synonym: "Colistin" EXACT [ChEMBL:]
synonym: "C52H97N16O13R" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25903
is_a: CHEBI:59062

[Term]
id: CHEBI:59671
name: colistimethate B
def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." []
synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C57H108N16O28S5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFSJNVZGJOIDRT-BJISPZADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59062
relationship: is_conjugate_acid_of CHEBI:59667
is_a: CHEBI:37793
is_a: CHEBI:25903

[Term]
id: CHEBI:59673
name: colistin B
def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." []
synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polymyxin E2" RELATED [ChEBI:]
synonym: "C52H98N16O13" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNIWPHSUTGNZST-SSWRVQTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59062
is_a: CHEBI:25903

[Term]
id: CHEBI:59375
name: glycopeptidolipid
def: "Any compound composed of carbohydrate, lipid and peptide components." []
synonym: "glycopeptidolipids" RELATED [ChEBI:]
is_a: CHEBI:24396
is_a: CHEBI:46895

[Term]
id: CHEBI:59374
name: GPL-8
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C81H140N4O26" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXEOELADGOPKRL-LGUPNNLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59376
name: GPL-4
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C85H150N4O27" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H150N4O27/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(90)48-61(91)88-60(47-58-44-41-40-42-45-58)79(101)89-62(80(102)87-51(3)78(100)86-50(2)49-107-81-70(99)75(105-12)73(104-11)57(9)111-81)52(4)108-85-77(65(94)63(92)53(5)110-85)116-83-69(98)74(64(93)54(6)109-83)115-84-76(106-13)68(97)72(56(8)113-84)114-82-67(96)66(95)71(103-10)55(7)112-82/h40-42,44-45,50-57,59-60,62-77,81-85,90,92-99H,14-39,43,46-49H2,1-13H3,(H,86,100)(H,87,102)(H,88,91)(H,89,101)/t50-,51+,52+,53-,54-,55-,56-,57-,59?,60+,62+,63+,64-,65+,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,81?,82-,83-,84-,85?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVHLFTVZNYUIFN-FTAXUXHKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59377
name: acetyl-GPL-2
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C81H142N4O24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H142N4O24/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(87)48-61(88)84-60(47-58-44-41-40-42-45-58)76(95)85-62(77(96)83-51(3)75(94)82-50(2)49-101-78-67(93)71(98-11)68(97-10)55(7)105-78)52(4)102-80-72(65(91)63(89)53(5)104-80)109-79-66(92)70(64(90)54(6)103-79)108-81-74(100-13)73(99-12)69(56(8)106-81)107-57(9)86/h40-42,44-45,50-56,59-60,62-74,78-81,87,89-93H,14-39,43,46-49H2,1-13H3,(H,82,94)(H,83,96)(H,84,88)(H,85,95)/t50-,51+,52+,53-,54-,55-,56-,59?,60+,62+,63+,64-,65+,66+,67+,68-,69+,70+,71-,72+,73+,74-,78?,79-,80?,81-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIPHWDZPUSZGPV-FIUKSXRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59378
name: GPL-9I
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C95H164N4O34" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNVWGLWCEVOF-NYODSTKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59380
name: GPL-26
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "C92H160N4O33" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVDPDRXNCSPPTD-RDKSZZMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59381
name: GPL-25
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "C93H161N5O33" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C93H161N5O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-61(100)49-63(101)97-62(48-60-45-42-41-43-46-60)85(112)98-65(86(113)95-52(3)84(111)94-51(2)50-120-88-74(110)78(117-12)76(116-11)58(9)125-88)54(5)122-93-82(69(105)66(102)55(6)124-93)130-90-73(109)77(67(103)56(7)123-90)128-92-81(119-14)72(108)75(57(8)126-92)127-89-71(107)70(106)79(83(131-89)87(114)115)129-91-80(118-13)68(104)64(53(4)121-91)96-59(10)99/h41-43,45-46,51-58,61-62,64-83,88-93,100,102-110H,15-40,44,47-50H2,1-14H3,(H,94,111)(H,95,113)(H,96,99)(H,97,101)(H,98,112)(H,114,115)/t51-,52+,53-,54+,55-,56-,57-,58-,61?,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,88?,89+,90-,91-,92-,93?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITEFOUARIRZXCU-JZPCVTHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59620
name: GPL-1
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C71H126N4O19" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZOHPVWRSNXCRP-QRCCJXOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:59646
name: GPL-21
def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex" []
synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:]
synonym: "C81H142N4O27" RELATED FORMULA [ChEBI:]
synonym: "O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H140N4O26.H2O/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98;/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98);1H2/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORFKHCALHZTTTL-LRUVWLFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:60395
name: GPL C-II
def: "A glycopeptidolipid antigen isolated from Mycobacterium chelonae and Mycobacterium abscessus." []
synonym: "C66H114N4O17" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H114N4O17/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-52(79-9)42-54(73)69-53(41-51-38-35-34-36-39-51)63(77)70-55(46(4)83-66-57(75)61(87-50(8)72)59(48(6)85-66)86-49(7)71)64(78)68-45(3)62(76)67-44(2)43-82-65-56(74)60(81-11)58(80-10)47(5)84-65/h34-36,38-39,44-48,52-53,55-61,65-66,74-75H,12-33,37,40-43H2,1-11H3,(H,67,76)(H,68,78)(H,69,73)(H,70,77)/t44-,45+,46+,47-,48-,52?,53+,55+,56+,57+,58-,59+,60-,61-,65+,66+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEJZBPWQDQPPLN-GEVYANRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:60396
name: GPL P-I
def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." []
synonym: "C71H126N4O19" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H126N4O19/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(83-8)44-55(76)74-54(43-52-40-37-36-38-41-52)67(81)75-56(48(4)90-69-58(78)62(86-11)57(77)49(5)91-69)68(82)73-47(3)66(80)72-46(2)45-89-71-65(64(88-13)61(85-10)51(7)93-71)94-70-59(79)63(87-12)60(84-9)50(6)92-70/h36-38,40-41,46-51,53-54,56-65,69-71,77-79H,14-35,39,42-45H2,1-13H3,(H,72,80)(H,73,82)(H,74,76)(H,75,81)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57+,58+,59+,60-,61-,62+,63-,64+,65+,69+,70-,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRBWUARLSNGYHF-XYHCJKABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:60397
name: GPL P-IV
def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." []
synonym: "C63H112N4O18S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H112N4O18S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-39-49(77-7)41-51(68)66-50(40-48-37-34-33-35-38-48)60(72)67-52(45(4)82-62-54(70)56(79-9)53(69)46(5)83-62)61(73)65-44(3)59(71)64-43(2)42-81-63-58(85-86(74,75)76)57(80-10)55(78-8)47(6)84-63/h33-35,37-38,43-47,49-50,52-58,62-63,69-70H,11-32,36,39-42H2,1-10H3,(H,64,71)(H,65,73)(H,66,68)(H,67,72)(H,74,75,76)/t43-,44+,45+,46-,47-,49?,50+,52+,53+,54+,55-,56+,57+,58+,62+,63+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBHUOEFGFFZQAC-LPVGFSBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:60733
name: GPL P-II
def: "A glycopeptidolipid antigen isolated from Mycobacterium peregrinum." []
synonym: "C70H124N4O19" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H124N4O19/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-41-52(83-8)43-54(75)73-53(42-51-39-36-35-37-40-51)66(81)74-55(47(4)89-68-58(78)61(85-10)56(76)48(5)90-68)67(82)72-46(3)65(80)71-45(2)44-88-70-64(63(87-12)60(84-9)50(7)92-70)93-69-59(79)62(86-11)57(77)49(6)91-69/h35-37,39-40,45-50,52-53,55-64,68-70,76-79H,13-34,38,41-44H2,1-12H3,(H,71,80)(H,72,82)(H,73,75)(H,74,81)/t45-,46+,47+,48-,49-,50-,52?,53+,55+,56+,57-,58+,59+,60-,61+,62+,63+,64+,68+,69-,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWSVKOUGHPFWKJ-XXGDZHLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59375

[Term]
id: CHEBI:60221
name: Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE
def: "A polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[2-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVAFOFHPDRTLAV-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60222
name: Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[3-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)19-12-13-28-74-58(100)39-17-14-18-40(30-39)69(70,71)72)65(107)75-32-49(90)78-46(29-38-15-10-9-11-16-38)63(105)81-44(22-26-51(93)94)62(104)84-54(33(2)3)66(108)82-42(20-24-48(73)89)60(102)80-43(21-25-50(91)92)61(103)83-45(68(110)111)23-27-52(95)96/h9-11,14-18,30,33-36,41-47,54-56,87H,8,12-13,19-29,31-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMKAUIBDHXBKFC-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60223
name: Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{[4-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C69H97F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)16-12-13-29-74-58(100)39-17-19-40(20-18-39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-14-10-9-11-15-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-11,14-15,17-20,33-36,41-47,54-56,87H,8,12-13,16,21-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZOKZJFZUWONIM-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60224
name: Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-L-Asp-N(6)-{[2,5-bis(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-L-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "Ac-L-Asp-N(6)-{[2,5-bis(trifluoroformyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C70H96F6N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H96F6N14O25/c1-8-33(4)55(89-67(113)56(35(6)91)90-57(103)34(5)80-59(105)41(83-64(110)47(30-53(101)102)81-36(7)92)16-12-13-27-78-58(104)39-29-38(69(71,72)73)17-18-40(39)70(74,75)76)65(111)79-31-49(94)82-46(28-37-14-10-9-11-15-37)63(109)85-44(21-25-51(97)98)62(108)88-54(32(2)3)66(112)86-42(19-23-48(77)93)60(106)84-43(20-24-50(95)96)61(107)87-45(68(114)115)22-26-52(99)100/h9-11,14-15,17-18,29,32-35,41-47,54-56,91H,8,12-13,16,19-28,30-31H2,1-7H3,(H2,77,93)(H,78,104)(H,79,111)(H,80,105)(H,81,92)(H,82,94)(H,83,110)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,108)(H,89,113)(H,90,103)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,114,115)/t33-,34-,35+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQZZISACLUGLFF-WMGPPELQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60225
name: Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-[(4-bromophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(4-bromobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-Asp-N(6)-(4-bromobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C68H97BrN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H97BrN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)16-12-13-29-71-58(97)39-17-19-40(69)20-18-39)65(104)72-32-49(87)75-46(30-38-14-10-9-11-15-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-11,14-15,17-20,33-36,41-47,54-56,84H,8,12-13,16,21-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZESROKDMIQNNH-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60226
name: Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(2-iodobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-(2-iodobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C68H97IN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWAUTCSBQKRQPH-NWJDGMQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60227
name: Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-(6-bromohexanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(6-bromohexanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H103BrN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H103BrN14O25/c1-8-35(4)55(81-66(105)56(37(6)83)82-57(96)36(5)72-58(97)40(75-63(102)46(32-53(94)95)73-38(7)84)19-14-16-30-70-48(86)20-13-10-15-29-68)64(103)71-33-49(87)74-45(31-39-17-11-9-12-18-39)62(101)77-43(23-27-51(90)91)61(100)80-54(34(2)3)65(104)78-41(21-25-47(69)85)59(98)76-42(22-26-50(88)89)60(99)79-44(67(106)107)24-28-52(92)93/h9,11-12,17-18,34-37,40-46,54-56,83H,8,10,13-16,19-33H2,1-7H3,(H2,69,85)(H,70,86)(H,71,103)(H,72,97)(H,73,84)(H,74,87)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,54-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGNRBLUDTMPRBX-SALODTIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60228
name: Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-(5-chloropentanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H101ClN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H101ClN14O25/c1-8-34(4)54(80-65(104)55(36(6)82)81-56(95)35(5)71-57(96)39(18-13-15-29-69-47(85)19-12-14-28-67)74-62(101)45(31-52(93)94)72-37(7)83)63(102)70-32-48(86)73-44(30-38-16-10-9-11-17-38)61(100)76-42(22-26-50(89)90)60(99)79-53(33(2)3)64(103)77-40(20-24-46(68)84)58(97)75-41(21-25-49(87)88)59(98)78-43(66(105)106)23-27-51(91)92/h9-11,16-17,33-36,39-45,53-55,82H,8,12-15,18-32H2,1-7H3,(H2,68,84)(H,69,85)(H,70,102)(H,71,96)(H,72,83)(H,73,86)(H,74,101)(H,75,97)(H,76,100)(H,77,103)(H,78,98)(H,79,99)(H,80,104)(H,81,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,105,106)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,53-,54-,55-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTXFHMXZGNIMKF-ZZTLMXJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60229
name: Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-(chloroacetyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H95ClN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCJUPWXYBKQRJZ-JONZXZGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60230
name: Ac-Asp-N(6)-(octanoyl)-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-(octanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H108N14O25" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H108N14O25/c1-9-11-12-13-17-23-50(87)71-32-19-18-22-42(76-65(103)48(34-55(95)96)74-40(8)85)60(98)73-38(6)59(97)83-58(39(7)84)68(106)82-57(37(5)10-2)66(104)72-35-51(88)75-47(33-41-20-15-14-16-21-41)64(102)78-45(26-30-53(91)92)63(101)81-56(36(3)4)67(105)79-43(24-28-49(70)86)61(99)77-44(25-29-52(89)90)62(100)80-46(69(107)108)27-31-54(93)94/h14-16,20-21,36-39,42-48,56-58,84H,9-13,17-19,22-35H2,1-8H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOVDIIQTOPGDGR-AOSAJIOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60231
name: Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "Ac-Asp-N-[(2,2,2-trifluoroethoxy)acetyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C65H97F3N14O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H97F3N14O26/c1-8-32(4)52(81-63(105)53(34(6)83)82-54(96)33(5)72-55(97)37(75-60(102)43(27-50(94)95)73-35(7)84)16-12-13-25-70-46(87)29-108-30-65(66,67)68)61(103)71-28-45(86)74-42(26-36-14-10-9-11-15-36)59(101)77-40(19-23-48(90)91)58(100)80-51(31(2)3)62(104)78-38(17-21-44(69)85)56(98)76-39(18-22-47(88)89)57(99)79-41(64(106)107)20-24-49(92)93/h9-11,14-15,31-34,37-43,51-53,83H,8,12-13,16-30H2,1-7H3,(H2,69,85)(H,70,87)(H,71,103)(H,72,97)(H,73,84)(H,74,86)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,51-,52-,53-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPLSSGHNPLKYOO-IRSZEYQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60232
name: Ac-Asp-N(6)-\{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Compound III/12" RELATED [ChEBI:]
synonym: "III/12" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,21,27,35-38,43-49,57-59,89H,8,14-15,20,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-21+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEHVIAJYNXRQEG-OVJSTIKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60233
name: Ac-Asp-N(6)-\{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "III/13" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Compound III/13" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)19-12-13-30-76-51(92)26-20-41-17-14-18-42(31-41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-15-10-9-11-16-40)65(107)83-46(23-28-54(96)97)64(106)86-57(35(2)3)68(110)84-44(21-25-50(75)91)62(104)82-45(22-27-53(94)95)63(105)85-47(70(112)113)24-29-55(98)99/h9-11,14-18,20,26,31,35-38,43-49,57-59,89H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZEURJLJBGDYIH-OSOMGTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60234
name: Ac-Asp-N(6)-\{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-Asp-N-{(2E)-3-[4-(trifluoroformyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C71H99F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)16-12-13-31-76-51(92)27-19-40-17-20-42(21-18-40)71(72,73)74)67(109)77-34-52(93)80-48(32-41-14-10-9-11-15-41)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-11,14-15,17-21,27,35-38,43-49,57-59,89H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMYLUWLRCJIQBK-IFOGSSKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60235
name: Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "C70H99ClN14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H99ClN14O25/c1-8-36(4)58(84-69(108)59(38(6)86)85-60(99)37(5)75-61(100)43(78-66(105)49(33-56(97)98)76-39(7)87)16-12-13-31-73-51(89)27-19-40-17-20-42(71)21-18-40)67(106)74-34-52(90)77-48(32-41-14-10-9-11-15-41)65(104)80-46(24-29-54(93)94)64(103)83-57(35(2)3)68(107)81-44(22-26-50(72)88)62(101)79-45(23-28-53(91)92)63(102)82-47(70(109)110)25-30-55(95)96/h9-11,14-15,17-21,27,35-38,43-49,57-59,86H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDFSISOZMYQJHF-IFOGSSKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60236
name: Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "Ac-Asp-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C71H102N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZABQVKFIGJTNN-QPHLZHCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60237
name: Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H99N15O27" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H99N15O27/c1-8-36(4)58(83-69(108)59(38(6)86)84-60(99)37(5)74-61(100)43(77-66(105)49(33-56(97)98)75-39(7)87)19-12-13-30-72-51(89)26-20-41-17-14-18-42(31-41)85(111)112)67(106)73-34-52(90)76-48(32-40-15-10-9-11-16-40)65(104)79-46(23-28-54(93)94)64(103)82-57(35(2)3)68(107)80-44(21-25-50(71)88)62(101)78-45(22-27-53(91)92)63(102)81-47(70(109)110)24-29-55(95)96/h9-11,14-18,20,26,31,35-38,43-49,57-59,86H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,71,88)(H,72,89)(H,73,106)(H,74,100)(H,75,87)(H,76,90)(H,77,105)(H,78,101)(H,79,104)(H,80,107)(H,81,102)(H,82,103)(H,83,108)(H,84,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFSBOSHYSEBHY-OSOMGTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:46895

[Term]
id: CHEBI:60238
name: Ac-Asp-N(6)-\{3-[2-(trifluoromethyl)phenyl]propanoyl\}-KATIGFEVQEE
def: "A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine." []
synonym: "Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "N-ethanoyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C71H101F3N14O25" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H101F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,35-38,43-49,57-59,89H,8,14-15,20-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWTVPHXIKDJXFS-BMVJGZAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46895
is_a: CHEBI:15841

[Term]
id: CHEBI:60192
name: triacyl lipopeptide
def: "A lipopeptide containing a nonprotein moiety consisting of three acyl groups." []
synonym: "triacylated lipopeptide" RELATED [SUBMITTER:]
is_a: CHEBI:46895

[Term]
id: CHEBI:61781
name: tripalmitoyl-S-glyceryl-cysteinyl-seryl-serine
def: "A triacyl lipopeptide consisting of the tripeptide L-cysteinyl-L-seryl-L-serine with the cysteinyl residue carrying N-palmitoyl and S-2,3-bis(palmitoyloxy)propyl groups." []
synonym: "N-Palmitoyl-5,6-dipalmitoyl-S-glycerylcysteinyl-seryl-serine" RELATED [ChemIDplus:]
synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-N-hexadecanoyl-L-cysteinyl-L-seryl-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-[2,3-bis(palmitoyloxy)propyl]-N-palmitoyl-L-cysteinyl-L-seryl-L-serine" RELATED [ChEBI:]
synonym: "P3CSS" RELATED [ChEBI:]
synonym: "tripalmitoyl-S-glyceryl-Cys-Ser-Ser" RELATED [ChEBI:]
synonym: "N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-cysteinyl-seryl-serine" RELATED [ChEBI:]
synonym: "C60H113N3O11S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-55(66)61-54(59(70)62-52(46-64)58(69)63-53(47-65)60(71)72)50-75-49-51(74-57(68)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-73-56(67)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51-54,64-65H,4-50H2,1-3H3,(H,61,66)(H,62,70)(H,63,69)(H,71,72)/t51?,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVQKZSLOGHBCET-INVHGPFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60192

[Term]
id: CHEBI:60738
name: N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE
def: "A polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis." []
synonym: "N-acetyl-L-alpha-aspartyl-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipoated PDC-E2 173-184 peptide" RELATED [ChEBI:]
synonym: "N-Ac-Asp-N(6)-{(R)-lipoyl}-KATIGFEVQEE" RELATED [ChEBI:]
synonym: "N-Ac-Asp-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C69H106N14O25S2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMAHEKVCPDZYKL-IRZIGCQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:18061
is_a: CHEBI:46895

[Term]
id: CHEBI:16462
name: glycylpeptide
alt_id: CHEBI:14365
alt_id: CHEBI:5505
synonym: "glycylpeptide" EXACT [UniProt:]
synonym: "Glycylpeptide" EXACT [KEGG COMPOUND:]
synonym: "C4H7N2O3R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16670

[Term]
id: CHEBI:18061
name: N(alpha)-acetylpeptide
alt_id: CHEBI:12676
alt_id: CHEBI:7463
synonym: "Nalpha-Acetylpeptide" RELATED [KEGG COMPOUND:]
synonym: "C6H8N2O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16670
relationship: is_conjugate_acid_of CHEBI:58364

[Term]
id: CHEBI:26173
name: poly-L-glutamic acid
is_a: CHEBI:24317
is_a: CHEBI:16670

[Term]
id: CHEBI:21490
name: N-L-glutamyl-poly-L-glutamic acid
is_a: CHEBI:26173

[Term]
id: CHEBI:23449
name: cyclic peptide
synonym: "Cyclopeptid" RELATED [ChEBI:]
synonym: "peptide cyclique" RELATED [IUPAC:]
synonym: "Zyklopeptid" RELATED [ChEBI:]
synonym: "peptido ciclico" RELATED [IUPAC:]
synonym: "cyclic peptides" RELATED [ChEBI:]
is_a: CHEBI:16670

[Term]
id: CHEBI:24533
name: heterodetic cyclic peptide
def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." []
synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterodetic cyclic peptides" RELATED [ChEBI:]
synonym: "peptido ciclico heterodetico" RELATED [IUPAC:]
synonym: "peptide cyclique heterodetique" RELATED [IUPAC:]
is_a: CHEBI:23449

[Term]
id: CHEBI:37415
name: alpha-amanitin
alt_id: CHEBI:10207
alt_id: CHEBI:37414
def: "A heterodetic cyclic peptide that has formula C39H54N10O14S." []
synonym: "alpha-Amanitin" EXACT [KEGG COMPOUND:]
synonym: "1,8-anhydro-S(1),C(2.5)-cyclo[L-cysteinyl-L-asparaginyl-trans-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-L-tryptophylglycyl-L-isoleucylglycine] (R)-S(1)-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Amanitine" RELATED [ChemIDplus:]
synonym: "alpha-Amatoxin" RELATED [ChemIDplus:]
synonym: "C39H54N10O14S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIORWBWIBBPXCG-SXZCQOKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:7872
name: oxytocin
def: "A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour." []
synonym: "oxitocina" RELATED INN [ChemIDplus:]
synonym: "Syntocinon" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ocytocin" RELATED [KEGG COMPOUND:]
synonym: "Endopituitrina" RELATED [ChemIDplus:]
synonym: "L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic(1-6)-disulfide" RELATED [ChemIDplus:]
synonym: "1-({(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-leucylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pitocin" RELATED BRAND_NAME [DrugBank:]
synonym: "(1-Hemicystine)oxytocin" RELATED [ChemIDplus:]
synonym: "oxytocin" RELATED INN [ChemIDplus:]
synonym: "Orasthin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "oxytocinum" RELATED INN [ChemIDplus:]
synonym: "3-Isoleucine-8-leucine vasopressin" RELATED [ChemIDplus:]
synonym: "oxytocine" RELATED INN [ChemIDplus:]
synonym: "Piton S" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Syntocinon" RELATED BRAND_NAME [DrugBank:]
synonym: "Oxytocin" EXACT [KEGG COMPOUND:]
synonym: "OT" RELATED [KEGG COMPOUND:]
synonym: "OXT" RELATED [KEGG COMPOUND:]
synonym: "C43H66N12O12S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNOPRXBHLZRZKH-DSZYJQQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25905
is_a: CHEBI:24533

[Term]
id: CHEBI:2450
name: aculeacin A
def: "A heterodetic cyclic peptide that has formula C51H85N7O16." []
synonym: "Aculeacins" RELATED [ChemIDplus:]
synonym: "Aculeacin A" EXACT [KEGG COMPOUND:]
synonym: "aculeacin A" EXACT [IUBMB:]
synonym: "C51H85N7O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@]1([H])NC(=O)[C@H](C[C@@H](O)[C@@H](O)NO[C@]2([H])[C@@H](O)[C@@H](C)CN2C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]2([H])C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)Cc1ccc(O)cc1)[C@@]([H])(C)O)NC(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(65)52-35-26-38(64)47(70)56-74-51-43(66)29(2)27-58(51)50(73)41(31(4)60)54-48(71)42(44(67)37(63)24-32-20-22-33(61)23-21-32)55-46(69)36-25-34(62)28-57(36)49(72)40(30(3)59)53-45(35)68/h20-23,29-31,34-38,40-44,47,51,56,59-64,66-67,70H,5-19,24-28H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)/t29-,30+,31+,34+,35?,36-,37-,38+,40-,41-,42-,43-,44+,47+,51+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCTHXSOUDPVWOM-DWEGWSOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:48041
name: microcystin
def: "A family of cyclic heptapeptide hepatotoxins produced by a number of cyanobacteria, the most notable of which is Microcystis, from which the name of the family is derived. Microcystins consist of a seven-membererd peptide ring made up of five non-protein amino acids and two protein amino acids." []
synonym: "microcystins" RELATED [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:6925
name: microcystin-LR
def: "A microcystin that has formula C49H74N10O12." []
synonym: "cyanoginosin LR" RELATED [ChemIDplus:]
synonym: "1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]" RELATED [ChEBI:]
synonym: "cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]" RELATED [ChEBI:]
synonym: "Microcystis aeruginosa toxin" RELATED [ChemIDplus:]
synonym: "toxin-LR" RELATED [ChemIDplus:]
synonym: "Microcystin-LR" EXACT [KEGG COMPOUND:]
synonym: "cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H74N10O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\\C=C\\C(C)=C\\[C@H](C)[C@H](Cc1ccccc1)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYZCGGRZINLQBL-GWRQVWKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48041

[Term]
id: CHEBI:55346
name: anidulafungin
def: "An azamacrocyclic anti-fungal drug." []
synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "anidulafungin" RELATED INN [ChemIDplus:]
synonym: "C58H73N7O17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccc(OCCCCC)cc1)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHVAMHSQVVQIOT-MFAJLEFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52898
is_a: CHEBI:24533

[Term]
id: CHEBI:59204
name: carbetocin
def: "Oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus." []
synonym: "1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbetocinum" RELATED INN [ChemIDplus:]
synonym: "carbetocin" RELATED INN [ChemIDplus:]
synonym: "1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin" RELATED [ChemIDplus:]
synonym: "deamino-2-O-methyltyrosine-1-carbaoxytocin" RELATED [ChEBI:]
synonym: "carbetocino" RELATED INN [ChemIDplus:]
synonym: "1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin" RELATED [ChEBI:]
synonym: "C45H69N11O12S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSTRIRCPWQHTIA-DTRKZRJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:9937
name: vasopressin
def: "A family of cyclic nonapeptide hormones found in most mammals. Synthesised in the hypothalamus and stored in the post-pituitary, vasopressins play a key role in homeostasis, particularly in regulating the body's water content. Together with the similar neuropeptide oxytocin, they are believed to influence social cognition and behaviour." []
synonym: "Vasopressin" EXACT [KEGG COMPOUND:]
synonym: "Inyectable de vasopresina" RELATED INN [ChemIDplus:]
synonym: "AVP" RELATED [ChEBI:]
synonym: "argipressin" RELATED [ChEBI:]
synonym: "VP" RELATED [KEGG COMPOUND:]
synonym: "Antidiuretic hormone" RELATED [KEGG COMPOUND:]
synonym: "Solute injectable de vasopressine" RELATED INN [ChemIDplus:]
synonym: "arginine vasopressin" RELATED [ChEBI:]
synonym: "beta-Hypophamine" RELATED [ChemIDplus:]
synonym: "Vasopressini injectio" RELATED INN [ChemIDplus:]
synonym: "ADH" RELATED [KEGG COMPOUND:]
synonym: "C46H65N15O12S2.C46H65N13O12S2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25905
is_a: CHEBI:24533

[Term]
id: CHEBI:34543
name: argipressin
alt_id: CHEBI:59901
def: "The predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6." []
synonym: "Argipressin tannate" RELATED [KEGG DRUG:]
synonym: "1-{[(7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "argipressine" RELATED INN [ChemIDplus:]
synonym: "AVP" RELATED [ChEBI:]
synonym: "argipressinum" RELATED INN [ChemIDplus:]
synonym: "Vasopressin (arginine form)" RELATED [ChemIDplus:]
synonym: "argipresina" RELATED INN [ChemIDplus:]
synonym: "arginine vasopressin" RELATED [ChEBI:]
synonym: "8-L-arginine-vasopressin" RELATED [ChemIDplus:]
synonym: "8-Arginine-vasopressin" RELATED [ChemIDplus:]
synonym: "C46H65N15O12S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCN1C(=O)C1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33?,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBZOIRJILGZLEJ-NURBIKNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:9937

[Term]
id: CHEBI:4450
name: desmopressin
def: "A synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function." []
synonym: "1-desamino-8-D-arginine vasopressin" RELATED [ChemIDplus:]
synonym: "desmopresina" RELATED INN [ChemIDplus:]
synonym: "desmopressin" RELATED INN [ChemIDplus:]
synonym: "desmopressine" RELATED INN [ChemIDplus:]
synonym: "1-deamino-8-D-arginine vasopressin" RELATED [ChemIDplus:]
synonym: "1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin" RELATED [ChEBI:]
synonym: "desmopressinum" RELATED INN [ChemIDplus:]
synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DDAVP" RELATED [DrugBank:]
synonym: "C46H64N14O12S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLWUMRGJYTJIN-PNIOQBSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:15782
name: viomycin
alt_id: CHEBI:9995
alt_id: CHEBI:27296
alt_id: CHEBI:15312
alt_id: CHEBI:579539
def: "A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis." []
synonym: "(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylene]-3-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "viomycinum" RELATED INN [ChemIDplus:]
synonym: "viomycine" RELATED INN [ChemIDplus:]
synonym: "viomicina" RELATED INN [ChemIDplus:]
synonym: "Viomycin" EXACT [KEGG COMPOUND:]
synonym: "viomycin" EXACT [ChEMBL:]
synonym: "C25H43N13O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXFAIFRPOKBQRV-GHXCTMGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25903
relationship: is_conjugate_base_of CHEBI:60081
is_a: CHEBI:24533

[Term]
id: CHEBI:17800
name: O-phosphoviomycin
alt_id: CHEBI:12722
alt_id: CHEBI:7700
alt_id: CHEBI:21971
def: "A derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues." []
synonym: "[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylene]-15-{[(3S)-3,6-diaminohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Phosphoviomycin" EXACT [KEGG COMPOUND:]
synonym: "C25H44N13O13P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFNFRHMHJQINPB-GHXCTMGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37694
relationship: is_conjugate_base_of CHEBI:60080

[Term]
id: CHEBI:60564
name: felypressin
def: "A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth." []
synonym: "felypressin" RELATED INN [ChemIDplus:]
synonym: "L-cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide" RELATED [ChemIDplus:]
synonym: "1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PLV-2" RELATED [ChEBI:]
synonym: "felipresina" RELATED INN [ChemIDplus:]
synonym: "Phe(2)-Lys(8)-vasopressin" RELATED [ChEBI:]
synonym: "felypressinum" RELATED INN [ChemIDplus:]
synonym: "felypressine" RELATED INN [ChemIDplus:]
synonym: "2-(L-phenylalanine)-8-L-lysinevasopressin" RELATED [ChemIDplus:]
synonym: "C46H65N13O11S2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFKQVVDKFKYTNA-DZCXQCEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:62841
name: AP4 hapten
def: "A heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group." []
synonym: "N-({2-[2-(L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-N-{(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-(4-hydroxybenzyl)-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl}-L-threoninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C57H80N10O17S2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)[C@@H](N)CS)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIOPYMJPNUMIJH-ZZGXNYQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24533

[Term]
id: CHEBI:24613
name: homodetic cyclic peptide
def: "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages." []
synonym: "homodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:]
synonym: "homodetic cyclic peptides" RELATED [ChEBI:]
synonym: "peptide cyclique homodetique" RELATED [IUPAC:]
synonym: "peptido ciclico homodetico" RELATED [IUPAC:]
is_a: CHEBI:23449

[Term]
id: CHEBI:5530
name: gramicidin S
def: "A homodetic cyclic peptide that has formula C60H92N12O10." []
synonym: "Gramicidin S" EXACT [KEGG COMPOUND:]
synonym: "Cyclo(L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl)" RELATED [ChemIDplus:]
synonym: "Gramicin S 1" RELATED [ChemIDplus:]
synonym: "Gramicin S-A" RELATED [ChEBI:]
synonym: "1,10-anhydro(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gramicidin C" RELATED [ChemIDplus:]
synonym: "C60H92N12O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUAYMJGZBVDSGL-XNNAEKOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613

[Term]
id: CHEBI:48028
name: HC toxin
synonym: "[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNYCTMYOHGBSBI-KVUCBBCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613
is_a: CHEBI:48030

[Term]
id: CHEBI:8040
name: phalloidin
def: "A homodetic bicyclic heptapeptide having a sulfide bridge." []
synonym: "Phalloidin" EXACT [KEGG COMPOUND:]
synonym: "cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfide" RELATED [ChemIDplus:]
synonym: "Phalloidine" RELATED [KEGG COMPOUND:]
synonym: "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0(3,11).0(4,9).0(16,20)]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H48N8O11S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPKZJLCSROULON-QKGLWVMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613

[Term]
id: CHEBI:52313
name: tetramethylrhodamine phalloidin
def: "A tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage." []
synonym: "2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-[({(2R)-2-hydroxy-3-[(2S,3aS,6S,9S,18R,23R,26S,29S)-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-29-yl]-2-methylpropyl}carbamothioyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H70N12O13S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABOIXMVAWMJIMU-IZZNSDNCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:4031
name: cyclosporin A
def: "A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection." []
synonym: "Ciclosporin" RELATED [KEGG COMPOUND:]
synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" RELATED [ChEBI:]
synonym: "ciclosporina" RELATED INN [ChemIDplus:]
synonym: "Antibiotic S 7481F1" RELATED [ChemIDplus:]
synonym: "ciclosporin" RELATED INN [KEGG DRUG:]
synonym: "Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)" RELATED [ChemIDplus:]
synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclosporin A" EXACT [KEGG COMPOUND:]
synonym: "Gengraf" RELATED BRAND_NAME [DrugBank:]
synonym: "ciclosporinum" RELATED INN [ChemIDplus:]
synonym: "Cyclosporine" RELATED [ChemIDplus:]
synonym: "Neoral" RELATED BRAND_NAME [DrugBank:]
synonym: "Sandimmune" RELATED BRAND_NAME [DrugBank:]
synonym: "1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]" RELATED [JCBN:]
synonym: "ciclosporine" RELATED INN [ChemIDplus:]
synonym: "(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)" RELATED [ChEBI:]
synonym: "Cyclosporine" RELATED [KEGG COMPOUND:]
synonym: "C62H111N11O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44+,45-,46+,47+,49+,50-,51+,52-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMATZTZNYRCHOR-VJRYSDSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613

[Term]
id: CHEBI:7726
name: octreotide
is_a: CHEBI:24613

[Term]
id: CHEBI:52550
name: theopalauamide
def: "A homodetic cyclic peptide that has formula C76H99BrN16O27." []
synonym: "C(3.1),C(3.7)-[3-(beta-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(betaS)-4-bromo-beta-methyl-L-phenylalanyl-(2R)-2-hydroxy-beta-alanyl-(5S)-5-amino-5-carboxylatopentanoyl]" RELATED [IUPAC:]
synonym: "(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(beta-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.1(43,46)]octatetraconta-43(48),45-diene-7-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C76H99BrN16O27" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\\C=C(C)\\C=C\\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYWWBYFHNAICRK-OYJWPUFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613
is_a: CHEBI:24396

[Term]
id: CHEBI:52732
name: phallacidin
def: "A homodetic bicyclic heptapeptide having a sulfide bridge." []
synonym: "(2R)-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide" RELATED [ChemIDplus:]
synonym: "C37H50N8O13S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUBDTFZQCYLLGC-VZORSVKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24613

[Term]
id: CHEBI:52693
name: BODIPY TR-X phallacidin
def: "A BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage." []
synonym: "{N-[2-({(2R)-2-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-6-methyl-4,7,19,22,25,28,31-heptaoxo-26-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl]-2-hydroxyacetyl}amino)ethyl]-8-oxo-9-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylidene}-2H-pyrrol-5-yl-kappaN)phenoxy]nonanamidato}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H81BF2N12O15S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRJPVFISZSJFM-XVDRHKDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:291902
name: eptifibatide
def: "A synthetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures." []
synonym: "S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]" RELATED [ChEBI:]
synonym: "N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide" RELATED [ChemIDplus:]
synonym: "[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "EPTIFIBATIDE" EXACT [ChEMBL:]
synonym: "C35H49N11O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZKPOZZJODAYPZ-LROMGURASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
is_a: CHEBI:51026
is_a: CHEBI:24613

[Term]
id: CHEBI:61414
name: ferrichromes
def: "Any member of a group of iron(III) chelates that are homodetic cyclic peptides made up of a tripeptide of glycine (or other small, neutral amino acid) and a tripeptide of an N(4)-acyl-N(4)-hydroxy-L-ornithine." []
synonym: "ferrichrome" RELATED [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:5975
is_a: CHEBI:24613

[Term]
id: CHEBI:5019
name: ferrichrome
def: "A member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine." []
synonym: "(cyclo{glycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithylglycylglycyl})iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ferrichrome" EXACT [KEGG COMPOUND:]
synonym: "C27H42FeN9O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGUNGDGGXMHBMJ-OCIDDWSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61414

[Term]
id: CHEBI:23643
name: depsipeptide
def: "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating." []
synonym: "Depsipeptid" RELATED [ChEBI:]
synonym: "depsipeptides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:16670

[Term]
id: CHEBI:35213
name: cyclodepsipeptide
def: "A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring." []
synonym: "Zyklodepsipeptid" RELATED [ChEBI:]
synonym: "cyclodepsipeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclodepsipeptid" RELATED [ChEBI:]
is_a: CHEBI:23643

[Term]
id: CHEBI:35214
name: apratoxin
def: "A class of marine cyanobacterial cyclodepsipeptides containing discrete polypeptide and polyketide domains." []
synonym: "apratoxin" EXACT [ChEBI:]
synonym: "apratoxins" RELATED [ChEBI:]
is_a: CHEBI:35213

[Term]
id: CHEBI:35212
name: apratoxin A
def: "An apratoxin that has formula C45H69N5O8S." []
synonym: "N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:]
synonym: "apratoxin A" EXACT [ChemIDplus:]
synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:]
synonym: "C45H69N5O8S" RELATED FORMULA [ChEBI:]
synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXUJXPZXILTXDA-CKIYSKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35214

[Term]
id: CHEBI:35215
name: apratoxin B
def: "An apratoxin that has formula C44H67N5O8S." []
synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:]
synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:]
synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:]
synonym: "apratoxin B" EXACT [ChemIDplus:]
synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:]
synonym: "[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSYPDXOLYNZQGO-RNTANXHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35214

[Term]
id: CHEBI:35216
name: apratoxin C
def: "An apratoxin that has formula C44H67N5O8S." []
synonym: "apratoxin C" EXACT [ChemIDplus:]
synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:]
synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7-trimethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:]
synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:]
synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C([H])(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIRVOJCFIYCVDL-ADWUXKIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35214

[Term]
id: CHEBI:28545
name: Valinomycin
alt_id: CHEBI:9924
alt_id: CHEBI:27269
is_a: CHEBI:35213
is_a: CHEBI:25903

[Term]
id: CHEBI:28669
name: bacitracin
alt_id: CHEBI:22684
alt_id: CHEBI:2970
def: "A cyclic antibiotic polypeptide complex produced by Bacillus subtilis and B. licheniformis, being a mixture of at least nine bacitracins of which bacitracin A is the major component." []
synonym: "bacitracins" RELATED [ChEBI:]
synonym: "Bacitracin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35213
is_a: CHEBI:25903

[Term]
id: CHEBI:35862
name: bacitracin A
def: "A cyclodepsipeptide that has formula C66H103N17O16S." []
synonym: "N-({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-{(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}-L-alloisoleucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-" RELATED [ChemIDplus:]
synonym: "(4R)-4-({(2S)-2-[({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)amino]-4-methylpentanoyl}amino)-5-{[(1S,2R)-1-({(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}carbamoyl)-2-methylbutyl]amino}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bacitracin A2a" RELATED [ChemIDplus:]
synonym: "C66H103N17O16S" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNJKVJAYSVAQLU-YOJCIBLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35213

[Term]
id: CHEBI:3000
name: beauvericin
def: "A cyclodepsipeptide that has formula C45H57N3O9." []
synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Beauvericin" EXACT [KEGG COMPOUND:]
synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" RELATED [IUPAC:]
synonym: "C45H57N3O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYSCAQFHASJXRS-FFCOJMSVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35213

[Term]
id: CHEBI:61080
name: romidepsin
def: "A cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail." []
synonym: "FR901228" RELATED [SUBMITTER:]
synonym: "romidepsin" RELATED INN [ChemIDplus:]
synonym: "(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Istodax" RELATED BRAND_NAME [SUBMITTER:]
synonym: "FK228" RELATED [SUBMITTER:]
synonym: "Chromadax" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Antibiotic FR 901228" RELATED [ChemIDplus:]
synonym: "C24H36N4O6S2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C1/NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHRURASPPZQGQM-GCCNXGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35213
is_a: CHEBI:35489
is_a: CHEBI:24531

[Term]
id: CHEBI:61739
name: aureobasidin A
def: "A cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml)." []
synonym: "(3R,6S,9S,12S,15S,21S,24S,29aS)-21,24-dibenzyl-15-[(2R)-butan-2-yl]-9-isobutyl-6,12,18-triisopropyl-5,11,23-trimethyl-3-[(2R)-3-methylbutan-2-yl]octadecahydro-1H,15H-pyrrolo[1,2-m][1,4,7,10,13,16,19,22,25]oxaoctaazacycloheptacosine-1,4,7,10,13,16,19,22,25-nonone" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((2R,3R)-2-hydroxy-3-methylvaleryl)-N-methyl-L-valyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-prolyl-L- alloisoleucyl-N-methyl-L-valyl-L-leucyl-3-hydroxy-N-methyl- L-valine alpha1-lactone" RELATED [ChemIDplus:]
synonym: "(3S,6S,9S,12S,15S,18S,21S,24R,27S)-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3,6-bis(phenylmethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone" RELATED [SUBMITTER:]
synonym: "Antibiotic R106I" RELATED [ChEBI:]
synonym: "basifungin" RELATED INN [ChemIDplus:]
synonym: "C60H92N8O10" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHSKJPXGXIYLHB-OTNPUQRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35213
is_a: CHEBI:25903

[Term]
id: CHEBI:61163
name: D-alanyl-(R)-lactic acid
def: "A D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine." []
synonym: "(R)-2-((R)-2-aminopropanoyloxy)propanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-(D-alanyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanyl-D-lactic acid" RELATED [ChEBI:]
synonym: "(R)-2-((R)-2-aminopropanoyloxy)propionic acid" RELATED [ChEBI:]
synonym: "D-alanyl-(R)-lactate" RELATED [ChEBI:]
synonym: "D-alanyl-D-lactate" RELATED [ChemIDplus:]
synonym: "(2R)-2-(D-alanyloxy)propionic acid" RELATED [ChEBI:]
synonym: "(R)-alanyl-(R)-lactic acid" RELATED [ChEBI:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C(=O)O[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLYOONKPELZQGZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23643
is_a: CHEBI:61165

[Term]
id: CHEBI:24396
name: glycopeptide
def: "A compound in which a carbohydrate component is linked to a peptide component." []
synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:16670

[Term]
id: CHEBI:24395
name: glycopeptide antibiotic
is_a: CHEBI:24396
is_a: CHEBI:25903

[Term]
id: CHEBI:28001
name: vancomycin
alt_id: CHEBI:27276
alt_id: CHEBI:9931
def: "A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile." []
synonym: "(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid" RELATED [ChEBI:]
synonym: "vancomicina" RELATED INN [ChemIDplus:]
synonym: "vancomycine" RELATED INN [ChemIDplus:]
synonym: "(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "vancomycinum" RELATED INN [ChemIDplus:]
synonym: "(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]" RELATED [JCBN:]
synonym: "Vancocin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "vancomycin" RELATED INN [ChemIDplus:]
synonym: "Vancomycin" EXACT [KEGG COMPOUND:]
synonym: "C66H75Cl2N9O24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24395

[Term]
id: CHEBI:22907
name: bleomycin
def: "A glycopeptide antibiotic produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2." []
is_a: CHEBI:23089
is_a: CHEBI:24395

[Term]
id: CHEBI:28641
name: bleomycin B2
alt_id: CHEBI:22906
alt_id: CHEBI:3140
is_a: CHEBI:22907

[Term]
id: CHEBI:3139
name: bleomycin A2
alt_id: CHEBI:357107
alt_id: CHEBI:653800
alt_id: CHEBI:41102
alt_id: CHEBI:165316
def: "A bleomycin that has formula C55H84N17O21S3." []
synonym: "N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide" RELATED [ChemIDplus:]
synonym: "Bleomycin" RELATED [KEGG COMPOUND:]
synonym: "Bleomycin A2" EXACT [KEGG COMPOUND:]
synonym: "(betaR)-N(alpha)-{[6-amino-2-((1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl)-5-methylpyrimidin-4-yl]carbonyl}-beta-{2-O-[3-O-(aminocarbonyl)-alpha-D-mannopyranosyl]-alpha-L-gulopyranosyloxy}-N-[(1R,2S,3S)-5-({(1S,2R)-1-[({2-[4-({[3-(dimethylsulfonio)propyl]amino}carbonyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)carbonyl]-2-hydroxypropyl}amino)-3-hydroxy-4-methyl-5-oxopentan-2-yl]-L-histidinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bleomycin A2" EXACT [ChemIDplus:]
synonym: "Bleomycin" RELATED [ChEMBL:]
synonym: "BLEOMYCIN A2" EXACT [PDBeChem:]
synonym: "bleomycin A2" EXACT [ChEMBL:]
synonym: "C55H84N17O21S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYVAGSVQBOHSSS-UAPAGMARSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22907

[Term]
id: CHEBI:49941
name: VANCOMYCIN
synonym: "[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])C([H])([H])[H])[C@]([H])(O[H])c4c([H])c([H])c(Oc5c([H])c3c([H])c(Oc3c([H])c([H])c(c([H])c3Cl)[C@@]2([H])O[H])c5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])([N+]([H])([H])[H])C2([H])[H])c(Cl)c4[H])C([H])([H])C(=O)N([H])[H])c2c([H])c([H])c(O[H])c(c2[H])-c2c(O[H])c([H])c(O[H])c([H])c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+2/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24395

[Term]
id: CHEBI:17149
name: N-acetyl-beta-D-glycosaminyl glycopeptide
alt_id: CHEBI:12447
alt_id: CHEBI:21595
alt_id: CHEBI:7181
def: "A glycopeptide having an N-acetyl-beta-D-glycosaminyl residue at the non-reducing end." []
synonym: "N-acetyl-beta-D-glycosaminyl-R" RELATED [UniProt:]
synonym: "N-acetyl-beta-D-glycosaminyl glycopeptides" RELATED [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:28347
name: alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptide
alt_id: CHEBI:10235
alt_id: CHEBI:22378
is_a: CHEBI:17149

[Term]
id: CHEBI:16979
name: beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptide
alt_id: CHEBI:10391
alt_id: CHEBI:22790
alt_id: CHEBI:12365
is_a: CHEBI:17149

[Term]
id: CHEBI:28514
name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine
alt_id: CHEBI:7133
alt_id: CHEBI:21530
is_a: CHEBI:17149

[Term]
id: CHEBI:27877
name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine
alt_id: CHEBI:7134
alt_id: CHEBI:21531
is_a: CHEBI:17149

[Term]
id: CHEBI:46763
name: tat-BP
def: "A N-acetyl-beta-D-glycosaminyl glycopeptide that has formula C37H59N7O20." []
synonym: "N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine" RELATED [ChemIDplus:]
synonym: "N-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoyl]-L-alanyl-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]carbamoyl}pentyl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H59N7O20" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17149

[Term]
id: CHEBI:55424
name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2
alt_id: CHEBI:55420
def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage." []
synonym: "C39H66N8O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38?,39+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOINUXSTSJWDMM-HRQBXKDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17149

[Term]
id: CHEBI:55478
name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2
def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage." []
synonym: "C43H71N9O23" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UURVLNBFAKAOHX-TYUFIZCKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17149

[Term]
id: CHEBI:59315
name: N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine
def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the dipeptide L-alanyl-D-isoglutamine." []
synonym: "GMDP" RELATED [ChEBI:]
synonym: "C27H45N5O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45N5O16/c1-9(24(42)32-13(23(28)41)5-6-16(37)38)29-25(43)10(2)45-22-18(31-12(4)36)26(44)46-15(8-34)21(22)48-27-17(30-11(3)35)20(40)19(39)14(7-33)47-27/h9-10,13-15,17-22,26-27,33-34,39-40,44H,5-8H2,1-4H3,(H2,28,41)(H,29,43)(H,30,35)(H,31,36)(H,32,42)(H,37,38)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIJXCSUPSNFXNE-QRZOAFCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17149

[Term]
id: CHEBI:27194
name: undecaprenyldiphospho-N-acetylmuramoyl peptide
synonym: "undecaprenyldiphospho-N-acetylmuramoyl peptides" RELATED [ChEBI:]
is_a: CHEBI:24396
is_a: CHEBI:26186

[Term]
id: CHEBI:28407
name: (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol
alt_id: CHEBI:287
alt_id: CHEBI:18636
is_a: CHEBI:27194

[Term]
id: CHEBI:10151
name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]n
is_a: CHEBI:28407

[Term]
id: CHEBI:37790
name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine]n
alt_id: CHEBI:13524
alt_id: CHEBI:13523
alt_id: CHEBI:10152
is_a: CHEBI:28407

[Term]
id: CHEBI:27523
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:27195
alt_id: CHEBI:9865
is_a: CHEBI:27194

[Term]
id: CHEBI:28267
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:27196
alt_id: CHEBI:9866
is_a: CHEBI:27194

[Term]
id: CHEBI:28760
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2-amino-6-(glycyl)5aminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:9867
alt_id: CHEBI:27197
is_a: CHEBI:27194

[Term]
id: CHEBI:27536
name: undecaprenyldiphospho-N-acetyl-(N-acetyl-D-glucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:22688
alt_id: CHEBI:9868
alt_id: CHEBI:13871
alt_id: CHEBI:27198
is_a: CHEBI:27194

[Term]
id: CHEBI:27745
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:27199
alt_id: CHEBI:9869
is_a: CHEBI:27194

[Term]
id: CHEBI:28138
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:27200
alt_id: CHEBI:9870
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4." []
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C95H156N8O28P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXJNZXDFVLDLEI-DYDCPVFNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61388
is_a: CHEBI:27194

[Term]
id: CHEBI:27457
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:27201
alt_id: CHEBI:9871
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-pentaglycyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-pentaglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:]
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C104H172N14O30P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXIOLGPNCLFPPI-SUNKJSOLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62236
is_a: CHEBI:27194

[Term]
id: CHEBI:27811
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:27202
alt_id: CHEBI:9872
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:]
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C94H157N9O25P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CALJPWOWZPDIQK-PRHZHQPTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62233
is_a: CHEBI:27194

[Term]
id: CHEBI:27692
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:9873
alt_id: CHEBI:13343
alt_id: CHEBI:27203
def: "An undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C94H156N8O26P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULXTYUPMJXVUHQ-OVTFQNCVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60033
is_a: CHEBI:27194

[Term]
id: CHEBI:28274
name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:9874
alt_id: CHEBI:21616
alt_id: CHEBI:27204
is_a: CHEBI:27194

[Term]
id: CHEBI:28214
name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:9875
alt_id: CHEBI:27205
is_a: CHEBI:27194

[Term]
id: CHEBI:37738
name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13387
alt_id: CHEBI:27206
alt_id: CHEBI:28916
alt_id: CHEBI:13386
alt_id: CHEBI:7026
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C86H143N7O21P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SULOOAFLXMQJSF-OGDYFQGPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60032
is_a: CHEBI:27194

[Term]
id: CHEBI:61543
name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine." []
synonym: "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "C87H143N7O23P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNWZQTONLRRPST-KLDRQJOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27194
relationship: is_conjugate_acid_of CHEBI:61387

[Term]
id: CHEBI:62231
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-triglycyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)3-D-Ala-D-Ala" RELATED [KEGG COMPOUND:]
synonym: "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-triglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine" RELATED [IUBMB:]
synonym: "C100H166N12O28P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHRUXPZJMOQNMD-JUFGKSSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27194
relationship: is_conjugate_acid_of CHEBI:62235

[Term]
id: CHEBI:62232
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine
def: "An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-glycyl-L-lysyl-D-alanyl-D-alanine." []
synonym: "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala" RELATED [KEGG COMPOUND:]
synonym: "C96H160N10O26P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKYTGCICDTHCU-OQUIGZRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27194
relationship: is_conjugate_acid_of CHEBI:62234

[Term]
id: CHEBI:59414
name: muramyl dipeptide
alt_id: CHEBI:378548
def: "Muramyl dipeptide is a peptidoglycan constituent of both Gram positive and Gram negative bacteria. It is composed of N-acetylmuramic acid linked by its lactic acid moiety to the N-terminus of the dipeptide L-alanyl-D-isoglutamine." []
synonym: "MDP" RELATED [SUBMITTER:]
synonym: "N-acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [ChEBI:]
synonym: "MurNAc-L-Ala-gamma-D-Glu" RELATED [ChEBI:]
synonym: "Acetylmuramyl-alanyl-isoglutamine" RELATED [ChemIDplus:]
synonym: "Acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [SUBMITTER:]
synonym: "N2-(N-(N-Acetylmuramoyl)-L-alanyl)-D-alpha-glutamine" RELATED [ChemIDplus:]
synonym: "C19H32N4O11" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSOQXXWZTUDTEL-ZUYCGGNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62385
name: CII259-273
def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly-Ile-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr" RELATED [ChEBI:]
synonym: "glycyl-L-isoleucyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GlyIleAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GIAGFK(GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "C70H112N18O28" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H112N18O28/c1-5-34(2)55(86-48(92)28-73)68(112)79-35(3)60(104)75-29-51(95)82-44(26-37-12-7-6-8-13-37)66(110)84-40(17-16-38(27-72)115-70-59(103)58(102)57(101)46(33-89)116-70)62(106)77-31-49(93)80-42(19-22-53(97)98)64(108)83-41(18-21-47(74)91)63(107)78-32-52(96)88-25-11-15-45(88)67(111)85-39(14-9-10-24-71)61(105)76-30-50(94)81-43(20-23-54(99)100)65(109)87-56(36(4)90)69(113)114/h6-8,12-13,34-36,38-46,55-59,70,89-90,101-103H,5,9-11,14-33,71-73H2,1-4H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,112)(H,80,93)(H,81,94)(H,82,95)(H,83,108)(H,84,110)(H,85,111)(H,86,92)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHJYKJGDCZJYGX-ZOHMYHBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62386
name: Gly-Ile-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GlyIleAlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GIAGF(4-F)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-L-isoleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H111FN18O28" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H111FN18O28/c1-5-33(2)55(87-48(93)27-74)68(113)80-34(3)60(105)76-28-51(96)83-44(25-36-11-13-37(71)14-12-36)66(111)85-40(16-15-38(26-73)116-70-59(104)58(103)57(102)46(32-90)117-70)62(107)78-30-49(94)81-42(18-21-53(98)99)64(109)84-41(17-20-47(75)92)63(108)79-31-52(97)89-24-8-10-45(89)67(112)86-39(9-6-7-23-72)61(106)77-29-50(95)82-43(19-22-54(100)101)65(110)88-56(35(4)91)69(114)115/h11-14,33-35,38-46,55-59,70,90-91,102-104H,5-10,15-32,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,113)(H,81,94)(H,82,95)(H,83,96)(H,84,109)(H,85,111)(H,86,112)(H,87,93)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGSJYJGNIFYLPC-YLJSEPPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62387
name: Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GlyIleAlaGlyPheTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GIAGFYK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-L-isoleucyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H112N18O29" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H112N18O29/c1-5-33(2)55(86-48(93)27-73)68(113)79-34(3)60(105)75-28-51(96)82-44(25-36-11-13-37(91)14-12-36)66(111)84-40(16-15-38(26-72)116-70-59(104)58(103)57(102)46(32-89)117-70)62(107)77-30-49(94)80-42(18-21-53(98)99)64(109)83-41(17-20-47(74)92)63(108)78-31-52(97)88-24-8-10-45(88)67(112)85-39(9-6-7-23-71)61(106)76-29-50(95)81-43(19-22-54(100)101)65(110)87-56(35(4)90)69(114)115/h11-14,33-35,38-46,55-59,70,89-91,102-104H,5-10,15-32,71-73H2,1-4H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,113)(H,80,94)(H,81,95)(H,82,96)(H,83,109)(H,84,111)(H,85,112)(H,86,93)(H,87,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STUNLGRGTUFWPQ-YLJSEPPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62388
name: Gly-Ile-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GIAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "GlyIleAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-L-isoleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H109N19O28S" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H109N19O28S/c1-5-31(2)52(84-45(90)23-70)65(110)77-32(3)57(102)72-24-48(93)80-41(21-34-29-115-30-76-34)63(108)82-37(12-11-35(22-69)113-67-56(101)55(100)54(99)43(28-87)114-67)59(104)74-26-46(91)78-39(14-17-50(95)96)61(106)81-38(13-16-44(71)89)60(105)75-27-49(94)86-20-8-10-42(86)64(109)83-36(9-6-7-19-68)58(103)73-25-47(92)79-40(15-18-51(97)98)62(107)85-53(33(4)88)66(111)112/h29-33,35-43,52-56,67,87-88,99-101H,5-28,68-70H2,1-4H3,(H2,71,89)(H,72,102)(H,73,103)(H,74,104)(H,75,105)(H,77,110)(H,78,91)(H,79,92)(H,80,93)(H,81,106)(H,82,108)(H,83,109)(H,84,90)(H,85,107)(H,95,96)(H,97,98)(H,111,112)/t31-,32-,33+,35+,36-,37-,38-,39-,40-,41-,42-,43+,52-,53-,54-,55-,56+,67+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRSBQQRQXZCQFH-CWLNCWHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62389
name: Gly-Hle-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Hle)AlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "G(Hle)AGF(4-F)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C71H113FN18O28" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H113FN18O28/c1-34(2)10-16-43(82-50(94)28-75)65(110)81-35(3)61(106)77-29-53(97)85-46(26-37-11-13-38(72)14-12-37)68(113)87-41(17-15-39(27-74)117-71-60(105)59(104)58(103)48(33-91)118-71)63(108)79-31-51(95)83-44(19-22-55(99)100)66(111)86-42(18-21-49(76)93)64(109)80-32-54(98)90-25-7-9-47(90)69(114)88-40(8-5-6-24-73)62(107)78-30-52(96)84-45(20-23-56(101)102)67(112)89-57(36(4)92)70(115)116/h11-14,34-36,39-48,57-60,71,91-92,103-105H,5-10,15-33,73-75H2,1-4H3,(H2,76,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,111)(H,87,113)(H,88,114)(H,89,112)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCVRNYZAAUILA-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62390
name: Gly-Hle-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-cyclohexyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gly(Hle)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "G(Hle)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "C71H120N18O28" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H120N18O28/c1-35(2)15-17-43(81-50(93)29-74)65(109)80-36(3)61(105)76-30-53(96)84-46(27-38-11-6-5-7-12-38)68(112)86-41(18-16-39(28-73)116-71-60(104)59(103)58(102)48(34-90)117-71)63(107)78-32-51(94)82-44(20-23-55(98)99)66(110)85-42(19-22-49(75)92)64(108)79-33-54(97)89-26-10-14-47(89)69(113)87-40(13-8-9-25-72)62(106)77-31-52(95)83-45(21-24-56(100)101)67(111)88-57(37(4)91)70(114)115/h35-48,57-60,71,90-91,102-104H,5-34,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,110)(H,86,112)(H,87,113)(H,88,111)(H,98,99)(H,100,101)(H,114,115)/t36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPEWJJWFNFAUOK-HRQXZKKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62391
name: Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "G(Hle)AGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "Gly(Hle)AlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H111N19O28S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNXPCANNWHRMPB-HZLMLZQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62392
name: Gly-Cpa-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GA(Cy)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gly(Cpa)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "C71H112N18O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H112N18O28/c1-34-8-6-9-38(24-34)26-46(84-53(96)29-76-61(105)35(2)80-67(111)45(25-37-12-13-37)83-50(93)28-74)68(112)86-41(15-14-39(27-73)116-71-60(104)59(103)58(102)48(33-90)117-71)63(107)78-31-51(94)81-43(17-20-55(98)99)65(109)85-42(16-19-49(75)92)64(108)79-32-54(97)89-23-7-11-47(89)69(113)87-40(10-4-5-22-72)62(106)77-30-52(95)82-44(18-21-56(100)101)66(110)88-57(36(3)91)70(114)115/h6,8-9,24,35-37,39-48,57-60,71,90-91,102-104H,4-5,7,10-23,25-33,72-74H2,1-3H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDDYOMKJENRGHU-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62393
name: Gly-Cpa-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Cpa)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GA(Cy)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-cyclopropyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H116N18O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H116N18O28/c1-34(79-66(110)44(26-37-13-14-37)82-49(92)28-73)60(104)75-29-52(95)83-45(25-36-9-4-3-5-10-36)67(111)85-40(16-15-38(27-72)115-70-59(103)58(102)57(101)47(33-89)116-70)62(106)77-31-50(93)80-42(18-21-54(97)98)64(108)84-41(17-20-48(74)91)63(107)78-32-53(96)88-24-8-12-46(88)68(112)86-39(11-6-7-23-71)61(105)76-30-51(94)81-43(19-22-55(99)100)65(109)87-56(35(2)90)69(113)114/h34-47,56-59,70,89-90,101-103H,3-33,71-73H2,1-2H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSQCJPODNHKMKK-SOGKGEDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62394
name: Gly-Cpa-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Cpa)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GA(Cy)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H109N19O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H109N19O28/c1-33(79-65(110)43(24-35-8-9-35)82-48(92)27-72)59(104)75-28-51(95)83-44(25-36-18-21-74-22-19-36)66(111)85-39(11-10-37(26-71)115-69-58(103)57(102)56(101)46(32-89)116-69)61(106)77-30-49(93)80-41(13-16-53(97)98)63(108)84-40(12-15-47(73)91)62(107)78-31-52(96)88-23-5-7-45(88)67(112)86-38(6-3-4-20-70)60(105)76-29-50(94)81-42(14-17-54(99)100)64(109)87-55(34(2)90)68(113)114/h18-19,21-22,33-35,37-46,55-58,69,89-90,101-103H,3-17,20,23-32,70-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCERIDRADBCUSQ-ADOCRPHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62395
name: Gly-Chg-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Chg)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "G(Chg)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C73H116N18O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H116N18O28/c1-36-11-9-12-39(27-36)28-47(85-54(98)31-78-63(107)37(2)82-71(115)59(89-51(95)30-76)40-13-5-4-6-14-40)69(113)87-43(18-17-41(29-75)118-73-62(106)61(105)60(104)49(35-92)119-73)65(109)80-33-52(96)83-45(20-23-56(100)101)67(111)86-44(19-22-50(77)94)66(110)81-34-55(99)91-26-10-16-48(91)70(114)88-42(15-7-8-25-74)64(108)79-32-53(97)84-46(21-24-57(102)103)68(112)90-58(38(3)93)72(116)117/h9,11-12,27,37-38,40-49,58-62,73,92-93,104-106H,4-8,10,13-26,28-35,74-76H2,1-3H3,(H2,77,94)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,115)(H,83,96)(H,84,97)(H,85,98)(H,86,111)(H,87,113)(H,88,114)(H,89,95)(H,90,112)(H,100,101)(H,102,103)(H,116,117)/t37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,49+,58-,59-,60-,61-,62+,73+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUKQELNMEILBML-AXGNATMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62396
name: Gly-Chg-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Chg)AlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "G(Chg)AGYK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H114N18O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H114N18O29/c1-35(81-70(115)58(88-50(95)29-75)38-9-4-3-5-10-38)62(107)77-30-53(98)84-46(27-37-13-15-39(93)16-14-37)68(113)86-42(18-17-40(28-74)118-72-61(106)60(105)59(104)48(34-91)119-72)64(109)79-32-51(96)82-44(20-23-55(100)101)66(111)85-43(19-22-49(76)94)65(110)80-33-54(99)90-26-8-12-47(90)69(114)87-41(11-6-7-25-73)63(108)78-31-52(97)83-45(21-24-56(102)103)67(112)89-57(36(2)92)71(116)117/h13-16,35-36,38,40-48,57-61,72,91-93,104-106H,3-12,17-34,73-75H2,1-2H3,(H2,76,94)(H,77,107)(H,78,108)(H,79,109)(H,80,110)(H,81,115)(H,82,96)(H,83,97)(H,84,98)(H,85,111)(H,86,113)(H,87,114)(H,88,95)(H,89,112)(H,100,101)(H,102,103)(H,116,117)/t35-,36+,40+,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60-,61+,72+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIMNPIWZIZPZHN-NAVAQTHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62397
name: Gly-Chg-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "Gly(Chg)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "G(Chg)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C71H113N19O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H113N19O28/c1-35(81-69(114)57(88-49(94)29-74)38-9-4-3-5-10-38)61(106)77-30-52(97)84-45(27-37-21-24-76-25-22-37)67(112)86-41(14-13-39(28-73)117-71-60(105)59(104)58(103)47(34-91)118-71)63(108)79-32-50(95)82-43(16-19-54(99)100)65(110)85-42(15-18-48(75)93)64(109)80-33-53(98)90-26-8-12-46(90)68(113)87-40(11-6-7-23-72)62(107)78-31-51(96)83-44(17-20-55(101)102)66(111)89-56(36(2)92)70(115)116/h21-22,24-25,35-36,38-47,56-60,71,91-92,103-105H,3-20,23,26-34,72-74H2,1-2H3,(H2,75,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,114)(H,82,95)(H,83,96)(H,84,97)(H,85,110)(H,86,112)(H,87,113)(H,88,94)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADTQLVPCUTXMDA-OPYRYJBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62398
name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GA(thiazol-4-yl)AGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "GlyAla(thiazol-4-yl)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H107N19O28S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H107N19O28S/c1-34(80-66(111)45(83-49(93)26-73)24-37-32-118-33-79-37)60(105)75-27-52(96)84-44(23-36-9-4-3-5-10-36)67(112)86-40(14-13-38(25-72)116-70-59(104)58(103)57(102)47(31-90)117-70)62(107)77-29-50(94)81-42(16-19-54(98)99)64(109)85-41(15-18-48(74)92)63(108)78-30-53(97)89-22-8-12-46(89)68(113)87-39(11-6-7-21-71)61(106)76-28-51(95)82-43(17-20-55(100)101)65(110)88-56(35(2)91)69(114)115/h3-5,9-10,32-35,38-47,56-59,70,90-91,102-104H,6-8,11-31,71-73H2,1-2H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPIOMZFCMPCRCW-SOGKGEDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62399
name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GA(thiazol-4-yl)AGF(3-Me)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GlyAla(thiazol-4-yl)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "C71H109N19O28S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H109N19O28S/c1-34-8-6-9-37(22-34)23-45(85-53(97)27-76-61(106)35(2)81-67(112)46(84-50(94)26-74)24-38-32-119-33-80-38)68(113)87-41(13-12-39(25-73)117-71-60(105)59(104)58(103)48(31-91)118-71)63(108)78-29-51(95)82-43(15-18-55(99)100)65(110)86-42(14-17-49(75)93)64(109)79-30-54(98)90-21-7-11-47(90)69(114)88-40(10-4-5-20-72)62(107)77-28-52(96)83-44(16-19-56(101)102)66(111)89-57(36(3)92)70(115)116/h6,8-9,22,32-33,35-36,39-48,57-60,71,91-92,103-105H,4-5,7,10-21,23-31,72-74H2,1-3H3,(H2,75,93)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,81,112)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,110)(H,87,113)(H,88,114)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZFVMHQYMNDRFD-SNMXYFHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62400
name: Gly-Ala(thiazol-4-yl)-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GA(thiazol-4-yl)AGA(4-Py)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "GlyAla(thiazol-4-yl)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H106N20O28S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H106N20O28S/c1-33(80-65(111)44(83-48(93)25-72)23-36-31-118-32-79-36)59(105)75-26-51(96)84-43(22-35-16-19-74-20-17-35)66(112)86-39(9-8-37(24-71)116-69-58(104)57(103)56(102)46(30-90)117-69)61(107)77-28-49(94)81-41(11-14-53(98)99)63(109)85-40(10-13-47(73)92)62(108)78-29-52(97)89-21-5-7-45(89)67(113)87-38(6-3-4-18-70)60(106)76-27-50(95)82-42(12-15-54(100)101)64(110)88-55(34(2)91)68(114)115/h16-17,19-20,31-34,37-46,55-58,69,90-91,102-104H,3-15,18,21-30,70-72H2,1-2H3,(H2,73,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEEYXAFTVNCEPE-ADOCRPHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62401
name: Gly-Gln-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GlyGlnAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "GQAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "glycyl-L-glutaminyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H106N20O29S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRACQSMEUCTLLC-NUQYLKCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62402
name: Gly-Gln-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GQAGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "GlyGlnAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-L-glutaminyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H109N19O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H109N19O29/c1-33(79-63(109)40(16-20-47(74)92)80-48(93)27-72)59(105)75-28-51(96)83-43(25-35-9-4-3-5-10-35)66(112)85-38(14-13-36(26-71)116-69-58(104)57(103)56(102)45(32-89)117-69)61(107)77-30-49(94)81-41(17-21-53(98)99)64(110)84-39(15-19-46(73)91)62(108)78-31-52(97)88-24-8-12-44(88)67(113)86-37(11-6-7-23-70)60(106)76-29-50(95)82-42(18-22-54(100)101)65(111)87-55(34(2)90)68(114)115/h3-5,9-10,33-34,36-45,55-58,69,89-90,102-104H,6-8,11-32,70-72H2,1-2H3,(H2,73,91)(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,110)(H,85,112)(H,86,113)(H,87,111)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKBVZJJNBKXDMB-AJOWXWKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62403
name: Gly-Gln-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "GQAGYK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "GlyGlnAlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "glycyl-L-glutaminyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H109N19O30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H109N19O30/c1-32(79-63(110)40(15-19-47(74)93)80-48(94)26-72)59(106)75-27-51(97)83-43(24-34-8-10-35(91)11-9-34)66(113)85-38(13-12-36(25-71)117-69-58(105)57(104)56(103)45(31-89)118-69)61(108)77-29-49(95)81-41(16-20-53(99)100)64(111)84-39(14-18-46(73)92)62(109)78-30-52(98)88-23-5-7-44(88)67(114)86-37(6-3-4-22-70)60(107)76-28-50(96)82-42(17-21-54(101)102)65(112)87-55(33(2)90)68(115)116/h8-11,32-33,36-45,55-58,69,89-91,103-105H,3-7,12-31,70-72H2,1-2H3,(H2,73,92)(H2,74,93)(H,75,106)(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,111)(H,85,113)(H,86,114)(H,87,112)(H,99,100)(H,101,102)(H,115,116)/t32-,33+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJTJCVIJHCLBOR-LJOWCRJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62404
name: Gly-Aic-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "G(Aic)AG(Cha)K(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "Gly(Aic)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "C74H116N18O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H116N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h6-7,13-14,37-39,42-50,59-62,72,93-94,105-107H,3-5,8-12,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTWHGRVTLAMSDR-PIBLHNSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:62405
name: Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." []
synonym: "G(Aic)AGFK(5-GalO)GEQGPKGET" RELATED [ChEBI:]
synonym: "Gly(Aic)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "C74H110N18O28" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H110N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h3-7,11-14,37-38,42-50,59-62,72,93-94,105-107H,8-10,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJVVWTUDWWWQRI-PIBLHNSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63126
name: IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus." []
synonym: "IlePsi[(E)-CH=CH]AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "(2R,3E,5S,6S)-5-amino-2,6-dimethyloct-3-enoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)\\C=C\\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,16,18,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-15,17,19-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/b18-16+/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHZCLQJFCQPYGD-YMSBAEHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63128
name: IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus." []
synonym: "IlePsi(CH2CH2)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "(2R,5R,6S)-5-amino-2,6-dimethyloctanoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJXCGTDBFQFAQU-RWMZETHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63129
name: Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus." []
synonym: "L-isoleucyl-(3E,5S)-5-aminohex-3-enoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "IleAlaPsi[(E)-CH=CH]GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\\C=C\\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/b13-11+/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMMKEXBXNXNTGB-TYSZSTTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63130
name: Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus." []
synonym: "IleAlaPsi(CH2CH2)GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "L-isoleucyl-(5S)-5-aminohexanoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,14-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-13,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHWMUGDNUJQMMY-TXRDLVKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63132
name: Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus." []
synonym: "IleAlaGlyPsi[(E)-CH=CH]PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpent-3-enoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H110N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\\C=C\\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZVSYSLEONWENB-YKSBKMEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:63133
name: Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
def: "A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus." []
synonym: "IleAlaGlyPsi(CH2CH2)PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr" RELATED [ChEBI:]
synonym: "L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpentanoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H112N16O26" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H112N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,13-14,35-37,39-47,54-58,69,86-87,96-98H,5,9-12,15-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBEVBJGOYOHSOZ-LSNRHRGISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24396

[Term]
id: CHEBI:25676
name: oligopeptide
def: "Any molecule that contains a small number (usually 2 to 10) amino-acid residues connected by peptide linkages." []
synonym: "Oligopeptid" RELATED [ChEBI:]
synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oligopeptido" RELATED [ChEBI:]
is_a: CHEBI:16670

[Term]
id: CHEBI:21343
name: L-isoglutamyl-polyglycine
is_a: CHEBI:25676

[Term]
id: CHEBI:48030
name: tetrapeptide
alt_id: CHEBI:9500
alt_id: CHEBI:26931
def: "Any molecule that contains four amino-acid residues connected by peptide linkages." []
synonym: "tetrapeptides" RELATED [ChEBI:]
synonym: "Tetrapeptide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:25676

[Term]
id: CHEBI:43865
name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid
is_a: CHEBI:38670
is_a: CHEBI:48030

[Term]
id: CHEBI:52770
name: succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin
def: "A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal." []
synonym: "Suc-leu-leu-val-tyr-7-amino-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "Suc-leu-leu-val-tyr-mca" RELATED [ChemIDplus:]
synonym: "4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide" RELATED [ChemIDplus:]
synonym: "Suc-Leu-Leu-Val-Tyr-AMC" RELATED [SUBMITTER:]
synonym: "Suc-LLVY-mca" RELATED [ChemIDplus:]
synonym: "N-(3-carboxypropanoyl)-L-leucyl-L-leucyl-L-valyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Succinyl-leu-leu-val-tyr-7-amido-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "S6510_sigma" RELATED [SUBMITTER:]
synonym: "Suc-LLVY-AMC" RELATED [SUBMITTER:]
synonym: "C40H53N5O10" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVFAEQZFLBGVRM-MSMWPWNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030
is_a: CHEBI:51769

[Term]
id: CHEBI:59385
name: Ac-Asp-Glu-Val-Asp-H
def: "A tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7." []
synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-valinamide" RELATED [IUPAC:]
synonym: "Ac-DEVD-CHO" RELATED [ChEBI:]
synonym: "C20H30N4O11" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMBVAPCONCILTL-MRHIQRDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60965
name: Ac-Cha-Arg-Tic-Met-NH2
def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Met-NH2 residues coupled in sequence." []
synonym: "Ac-(Cha)R(Tic)M-NH2" RELATED [ChEBI:]
synonym: "(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AcChaArgTicMetNH2" RELATED [ChEBI:]
synonym: "C32H50N8O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50N8O5S/c1-20(41)37-26(17-21-9-4-3-5-10-21)29(43)39-25(13-8-15-36-32(34)35)31(45)40-19-23-12-7-6-11-22(23)18-27(40)30(44)38-24(28(33)42)14-16-46-2/h6-7,11-12,21,24-27H,3-5,8-10,13-19H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/t24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDTJFSUTITZPPI-FWEHEUNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60966
name: Ac-Cha-Gpg-Tic-Met-NH2
def: "A synthetic tetrapeptide comprising Ac-Cha, Cpg, Tic and Met-NH2 residues coupled in sequence." []
synonym: "AcChaGpgTicMetNH2" RELATED [ChEBI:]
synonym: "Ac-(Cha)(Gpg)(Tic)M-NH2" RELATED [ChEBI:]
synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H52N8O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H52N8O5S/c1-21(43)38-27(18-22-8-4-3-5-9-22)31(45)40-29(23-12-15-41(16-13-23)34(36)37)33(47)42-20-25-11-7-6-10-24(25)19-28(42)32(46)39-26(30(35)44)14-17-48-2/h6-7,10-11,22-23,26-29H,3-5,8-9,12-20H2,1-2H3,(H2,35,44)(H3,36,37)(H,38,43)(H,39,46)(H,40,45)/t26-,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRARGFURTNXRCG-DZUOILHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60967
name: Ac-Cha-Arg-Disc-Met-NH2
def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Disc and Met-NH2 residues coupled in sequence." []
synonym: "AcChaArgDiscMetNH2" RELATED [ChEBI:]
synonym: "(1S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-(Cha)R(Disc)M-NH2" RELATED [ChEBI:]
synonym: "C31H48N8O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48N8O5S/c1-19(40)36-25(17-20-9-4-3-5-10-20)28(42)38-24(13-8-15-35-31(33)34)30(44)39-18-21-11-6-7-12-22(21)26(39)29(43)37-23(27(32)41)14-16-45-2/h6-7,11-12,20,23-26H,3-5,8-10,13-18H2,1-2H3,(H2,32,41)(H,36,40)(H,37,43)(H,38,42)(H4,33,34,35)/t23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCSIGHLEKGDKEA-CQJMVLFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60969
name: Ac-Cha-Gpg-Disc-Met-NH2
def: "A synthetic tetrapeptide comprising Ac-Cha, Cpg, Disc and Met-NH2 residues coupled in sequence." []
synonym: "Ac-(Cha)(Gpg)(Disc)M-NH2" RELATED [ChEBI:]
synonym: "AcChaGpgDiscMetNH2" RELATED [ChEBI:]
synonym: "(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H50N8O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H50N8O5S/c1-20(42)37-26(18-21-8-4-3-5-9-21)30(44)39-27(22-12-15-40(16-13-22)33(35)36)32(46)41-19-23-10-6-7-11-24(23)28(41)31(45)38-25(29(34)43)14-17-47-2/h6-7,10-11,21-22,25-28H,3-5,8-9,12-19H2,1-2H3,(H2,34,43)(H3,35,36)(H,37,42)(H,38,45)(H,39,44)/t25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOSQIRIQFJYIPS-LJWNLINESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60988
name: Ac-Cha-Arg-Tic-Nle-NHCH2CH2Ph
def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and  Nle-NHCH2CH2Ph residues coupled in sequence." []
synonym: "Ac-(Ch)R(Tic)(Nle)-NHCH2CH2Ph" RELATED [ChEBI:]
synonym: "AcChaArgTicNleNHCH2CH2Ph" RELATED [ChEBI:]
synonym: "(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H60N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H60N8O5/c1-3-4-20-33(37(51)44-24-22-29-14-7-5-8-15-29)47-39(53)36-26-31-18-11-12-19-32(31)27-49(36)40(54)34(21-13-23-45-41(42)43)48-38(52)35(46-28(2)50)25-30-16-9-6-10-17-30/h5,7-8,11-12,14-15,18-19,30,33-36H,3-4,6,9-10,13,16-17,20-27H2,1-2H3,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/t33-,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCKXQCBAEIHTRK-ZYADHFCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60992
name: Ac-Cha-Gpg-Tic-Nle-NHCH2CH2Ph
def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2CH2Ph residues coupled in sequence." []
synonym: "Ac-(Ch)(Gpg)(Tic)(Nle)-NHCH2CH2Ph" RELATED [ChEBI:]
synonym: "AcChaGpgTicNleNHCH2CH2Ph" RELATED [ChEBI:]
synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H62N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H62N8O5/c1-3-4-19-35(39(53)46-23-20-30-13-7-5-8-14-30)48-41(55)37-27-33-17-11-12-18-34(33)28-51(37)42(56)38(32-21-24-50(25-22-32)43(44)45)49-40(54)36(47-29(2)52)26-31-15-9-6-10-16-31/h5,7-8,11-14,17-18,31-32,35-38H,3-4,6,9-10,15-16,19-28H2,1-2H3,(H3,44,45)(H,46,53)(H,47,52)(H,48,55)(H,49,54)/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWBPSISTOORCPE-ZQWQDMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60994
name: Ac-Cha-Gpg-Tic-Nle-NHCH2Ph
def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2Ph residues coupled in sequence." []
synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-(benzylamino)-1-oxohexan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-Cha-Gpg-Tic-Nle-NHBn" RELATED [ChEBI:]
synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NHCH2Ph" RELATED [ChEBI:]
synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NHBn" RELATED [ChEBI:]
synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H60N8O5/c1-3-4-19-34(38(52)45-26-30-15-9-6-10-16-30)47-40(54)36-25-32-17-11-12-18-33(32)27-50(36)41(55)37(31-20-22-49(23-21-31)42(43)44)48-39(53)35(46-28(2)51)24-29-13-7-5-8-14-29/h6,9-12,15-18,29,31,34-37H,3-5,7-8,13-14,19-27H2,1-2H3,(H3,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJXRYBAVTCIODQ-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60995
name: Ac-Cha-Gpg-Tic-Nle-NMeBn
def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NMeBn residues coupled in sequence." []
synonym: "(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)-NMeBn" RELATED [ChEBI:]
synonym: "C43H62N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H62N8O5/c1-4-5-20-35(41(55)49(3)27-31-16-10-7-11-17-31)47-40(54)37-26-33-18-12-13-19-34(33)28-51(37)42(56)38(32-21-23-50(24-22-32)43(44)45)48-39(53)36(46-29(2)52)25-30-14-8-6-9-15-30/h7,10-13,16-19,30,32,35-38H,4-6,8-9,14-15,20-28H2,1-3H3,(H3,44,45)(H,46,52)(H,47,54)(H,48,53)/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQKMBJGVJSYLFF-ZQWQDMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:60998
name: Ac-Cha-Gpg-Disc-Nle-NMeBn
def: "A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Disc and Nle-NMeBn residues coupled in sequence." []
synonym: "Ac-(Cha)(Gpg)(Disc)(Nle)-NMeBn" RELATED [ChEBI:]
synonym: "(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGAVZQWZJMOGIA-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:61626
name: L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine
def: "A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, L-lysyl and D-alanine residues coupled in sequence." []
synonym: "L-Ala-gamma-D-Glu-L-Lys-D-Ala" RELATED [ChEBI:]
synonym: "C17H31N5O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJIDMERGIYRDKC-WHOHXGKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:62015
name: L-Ala-gamma-D-Glu-meso-Dap-D-Ala
def: "A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence." []
synonym: "L-Ala-gamma-D-Glu-Dap-D-Ala" RELATED [ChEBI:]
synonym: "L-alanyl-N-[(2R,6S)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31N5O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9+,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFGFFQOPKZHQLZ-RNWYCLNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030
relationship: is_conjugate_acid_of CHEBI:61983

[Term]
id: CHEBI:62367
name: Ac-Cha-Arg-MeAla-Haic-NHCH(CH2OH)2
def: "A synthetic tetrapeptide comprising Ac-Cha, Arg, MeAla and Haic-NHCH(CH2OH)2 residues coupled in sequence." []
synonym: "Ac-(Cha)R(MeA)(Haic)-NHCH(CH2OH)2" RELATED [ChEBI:]
synonym: "Ac(Cha)Arg(MeA)(Haic)NHCH(CH2OH)2" RELATED [ChEBI:]
synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-{2-[(1,3-dihydroxypropan-2-yl)carbamoyl]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-5-yl}-N2()-methyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H57N9O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H57N9O8/c1-21(32(50)43-28-15-14-24-11-7-12-25-18-30(46(31(24)25)36(28)54)34(52)42-26(19-47)20-48)45(3)35(53)27(13-8-16-40-37(38)39)44-33(51)29(41-22(2)49)17-23-9-5-4-6-10-23/h7,11-12,21,23,26-30,47-48H,4-6,8-10,13-20H2,1-3H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H4,38,39,40)/t21-,27-,28?,29-,30?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBDNQPJJUHGLOQ-GSVSKUDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:62369
name: Ac-Cha-Gpg-Disc-Nle-N(Me)Bn
def: "A synthetic tetrapeptide comprising Ac-Cha, Gpg, Disc and Nle-N(Me)Bn residues coupled in sequence." []
synonym: "(1S)-2-[(2S)-2-{[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino}-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-NN-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac(Cha)(Gpg)(Disc)Nle-N(Me)Bn" RELATED [ChEBI:]
synonym: "Ac-Cha-Gpg-Disc-Nle-NMeBn" RELATED [ChEBI:]
synonym: "C42H60N8O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGAVZQWZJMOGIA-BQYLNSIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:63100
name: N(6)-[N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide
def: "A tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups." []
synonym: "N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H74N12O10" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H74N12O10/c48-34(17-5-10-26-52-40(60)22-2-1-9-28-56-47(66)39-24-25-42(69-39)59(67)68)44(63)54-29-11-6-18-35(49)45(64)55-30-12-7-19-36(50)46(65)58-38(43(51)62)21-8-13-27-53-41(61)23-14-15-32-31-57-37-20-4-3-16-33(32)37/h3-4,16,20,24-25,31,34-36,38,57H,1-2,5-15,17-19,21-23,26-30,48-50H2,(H2,51,62)(H,52,60)(H,53,61)(H,54,63)(H,55,64)(H,56,66)(H,58,65)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPZWRGGWUNBLMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24828

[Term]
id: CHEBI:63106
name: N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-\{3-[2-(2-\{[(1-\{[1-(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)piperidin-4-yl]carbonyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide
def: "A tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus." []
synonym: "N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C74H114N12O22" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJPMASUUPDSMGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774
is_a: CHEBI:48030

[Term]
id: CHEBI:2624
name: amastatin
def: "A tetrapeptide that has formula C21H38N4O8." []
synonym: "Leu[1psi,CHOHCONH]ValValAsp" RELATED [IUBMB:]
synonym: "N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amastatin" EXACT [KEGG COMPOUND:]
synonym: "C21H38N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFAADIRHLBXJJS-ZAZJUGBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48030

[Term]
id: CHEBI:48545
name: pentapeptide
def: "Any molecule that contains five amino-acid residues connected by peptide linkages." []
synonym: "pentapeptides" RELATED [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:43671
name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid
is_a: CHEBI:37143
is_a: CHEBI:48545
is_a: CHEBI:38338
is_a: CHEBI:38337

[Term]
id: CHEBI:114248
name: pentaglycine
def: "A pentapeptide comprised of five glycine residues." []
synonym: "Gly-Gly-Gly-Gly-Gly" RELATED [JCBN:]
synonym: "N-(N-(N-(N-Glycylglycyl)glycyl)glycyl)glycine" RELATED [ChemIDplus:]
synonym: "glycylglycylglycylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17N5O6" RELATED FORMULA [ChEBI:]
synonym: "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXHCPCSDRGLRER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48545

[Term]
id: CHEBI:60970
name: Ac-Cha-Arg-Tic-Met-betaPhPro-NH2
def: "A synthetic pentapeptide comprising Ac-Cha, Arg, Tic, Met and betaPhPro-NH2 residues coupled in sequence." []
synonym: "Ac-(Cha)R(Tic)M(betaPhPro)-NH2" RELATED [ChEBI:]
synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H61N9O6S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H61N9O6S/c1-27(53)48-35(24-28-12-5-3-6-13-28)39(55)49-33(18-11-21-47-43(45)46)42(58)52-26-31-17-10-9-16-30(31)25-36(52)40(56)50-34(20-23-59-2)41(57)51-22-19-32(37(51)38(44)54)29-14-7-4-8-15-29/h4,7-10,14-17,28,32-37H,3,5-6,11-13,18-26H2,1-2H3,(H2,44,54)(H,48,53)(H,49,55)(H,50,56)(H4,45,46,47)/t32-,33+,34+,35+,36+,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPOFTEGYDVSUOZ-PSENWEFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48545

[Term]
id: CHEBI:61881
name: N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine
def: "A pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue." []
synonym: "N(6)-Hcy-Lys-Lys-Lys-Lys" RELATED [JCBN:]
synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Hcy-tetraLys" RELATED [ChEBI:]
synonym: "C28H57N9O6S" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H57N9O6S/c29-14-5-1-10-21(35-25(39)19(32)9-4-8-17-34-24(38)20(33)13-18-44)26(40)36-22(11-2-6-15-30)27(41)37-23(28(42)43)12-3-7-16-31/h19-23,44H,1-18,29-33H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t19-,20-,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJZRNMUKCBPWIN-VUBDRERZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48545

[Term]
id: CHEBI:63134
name: Gly-L-Ala-L-Ala-D-Ala-D-Ala
def: "A pentapeptide theat consists of one glycyl, two L-alanyl and two D-alanyl residues coupled in sequence." []
synonym: "GAAaa" RELATED [ChEBI:]
synonym: "glycyl-L-alanyl-L-alanyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25N5O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N5O6/c1-6(16-10(20)5-15)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)25/h6-9H,5,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)(H,24,25)/t6-,7-,8+,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFAHJBXSCMRXIA-RBXMUDONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48545

[Term]
id: CHEBI:47923
name: tripeptide
alt_id: CHEBI:9742
alt_id: CHEBI:27138
def: "Any molecule that contains three amino-acid residues connected by peptide linkages." []
synonym: "Tripeptide" EXACT [KEGG COMPOUND:]
synonym: "tripeptides" RELATED [ChEBI:]
synonym: "C6H8N3O4R3" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25676

[Term]
id: CHEBI:40671
name: N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-\{(1S)-1-[2-(\{(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl\}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl\}-3-cyclohexyl-L-alaninamide
is_a: CHEBI:47923
is_a: CHEBI:36943
is_a: CHEBI:38314

[Term]
id: CHEBI:43532
name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:47923

[Term]
id: CHEBI:41654
name: N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(\{[(1S)-1-carboxy-2-phenylethyl]carbamoyl\}amino)acetyl]-L-leucyl-L-phenylalanine
is_a: CHEBI:47923
is_a: CHEBI:38338

[Term]
id: CHEBI:47098
name: 2-[N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-N(5)-carbamoyl-L-ornithyl-L-valyl-N(5)-(diaminomethyl)-L-ornithyl]-1,3-thiazole
is_a: CHEBI:47923
is_a: CHEBI:37141
is_a: CHEBI:38418

[Term]
id: CHEBI:2423
name: acetylleucyl-leucyl-norleucinal
def: "A tripeptide that has formula C20H37N3O4." []
synonym: "Acetylleucyl-leucyl-norleucinal" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylleucylleucylnorleucinal" RELATED [JCBN:]
synonym: "C20H37N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:53490
name: N-formyl-L-methionyl-L-leucyl-L-phenylalanine
def: "A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor." []
synonym: "N-Formyl-Met-Leu-Phe" RELATED [SUBMITTER:]
synonym: "N-formyl-L-methionyl-L-leucyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "fMetLeuPhe" RELATED [SUBMITTER:]
synonym: "fMLP" RELATED [SUBMITTER:]
synonym: "N-Formyl-methionyl-leucyl-phenylalanine" RELATED [ChemIDplus:]
synonym: "N-Formylmethionine leucyl-phenylalanine" RELATED [ChemIDplus:]
synonym: "F-Met-leu-phe" RELATED [ChemIDplus:]
synonym: "fMLF" RELATED [SUBMITTER:]
synonym: "C21H31N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRQROPMIIGLWRP-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:53747
name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly
def: "A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." []
synonym: "3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-arsonophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "C21H24AsN5O9" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24AsN5O9/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34,35)36/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H2,34,35,36)/b27-26+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSIIZWITWCZNPT-QUNNOBFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48959
is_a: CHEBI:47923

[Term]
id: CHEBI:53748
name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc
def: "A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." []
synonym: "tertiary butyloxycarbonyl hydrazide of 3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "{4-[{5-[(14S)-14-acetamido-2,2-dimethyl-4,7,10,13-tetraoxo-3-oxa-5,6,9,12-tetraazapentadecan-15-yl]-2-hydroxyphenyl}diazenyl]phenyl}arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H34AsN7O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/b32-31+/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMTYLWSALBSUDE-IGXVRLBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:35363
is_a: CHEBI:48959

[Term]
id: CHEBI:58978
name: 3-(phenyldiazenyl)-AcTyrGlyGly
def: "A tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring." []
synonym: "N-acetyl-3-[(E)-phenyldiazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(phenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "C21H23N5O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccccc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/b26-25+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXDGNHKDBUFLCE-OTXPQFFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:48959

[Term]
id: CHEBI:58979
name: 3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly
def: "A tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring." []
synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "N-acetyl-3-[(E)-(4-carboxyphenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-YGG" RELATED [ChEBI:]
synonym: "C22H23N5O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23N5O8/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34)35/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H,34,35)/b27-26+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLGJFVUWWWCPKB-QUNNOBFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:48959

[Term]
id: CHEBI:388118
name: N-acetyl-L-tyrosylglycylglycine
def: "A tripeptide consisting of AcTyrGlyGly." []
synonym: "N-acetyl-L-YGG" RELATED [ChEBI:]
synonym: "N-acetyl-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid" RELATED [ChEMBL:]
synonym: "AcTyrGlyGly" RELATED [JCBN:]
synonym: "C15H19N3O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPSLITXOPCRIRO-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:58983
name: 3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly
def: "A tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." []
synonym: "N-acetyl-3-{(E)-[4-(trimethylammonio)phenyl]diazenyl}-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-trimethylaminophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:]
synonym: "C24H31N6O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSXOJNHPYUBBIS-FQEVSTJZSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:48959

[Term]
id: CHEBI:58980
name: N-(2,4,6-trinitrophenyl)-betaAlaGlyGly
def: "A tripeptide consisting of betaAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of beta-alanine." []
synonym: "N-(2,4,6-trinitrophenyl)-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H14N6O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDKHLUDEBZXPQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:58981
name: N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly
def: "A tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen." []
synonym: "N-(4-hydroxy-3-iodo-5-nitrophenylacetyl)-beta-alanylglycylglycine" RELATED [ChEBI:]
synonym: "N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H17IN4O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVVDIABOQGQVCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:59622
name: L-lysyl-D-alanyl-D-alanine
def: "A linear tripeptide comprised of one L-lysine residue and two D-alanyl residues." []
synonym: "Lysyl-alanyl-alanine" RELATED [ChemIDplus:]
synonym: "L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lys-D-Ala-D-Ala" RELATED [JCBN:]
synonym: "C12H24N4O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZIJIFCXUCZHOL-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:60999
name: 3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine
def: "A tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine." []
synonym: "3,5,3',5',3'',5''-hexaiodotrinitrotyrosine" RELATED [ChEBI:]
synonym: "hexaiodotrinitrotyrosine" RELATED [ChEBI:]
synonym: "3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',3'',5,5',5''-hexaiodotrinitrotyrosine" RELATED [ChEBI:]
synonym: "C27H23I6N3O7" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H23I6N3O7/c28-13-1-10(2-14(29)22(13)37)7-19(34)25(40)35-20(8-11-3-15(30)23(38)16(31)4-11)26(41)36-21(27(42)43)9-12-5-17(32)24(39)18(33)6-12/h1-6,19-21,37-39H,7-9,34H2,(H,35,40)(H,36,41)(H,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGJFFRWAUJRENS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:37142

[Term]
id: CHEBI:61564
name: L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid
def: "A tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence." []
synonym: "L-alanyl-N-[(1R,5S)-5-amino-1,5-dicarboxypentyl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ala-gamma-D-Glu-meso-Dap" RELATED [ChEBI:]
synonym: "C15H26N4O8" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMNCPUGORYYCEM-AXTSPUMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
relationship: is_conjugate_acid_of CHEBI:61401

[Term]
id: CHEBI:61874
name: N(6)-(L-homocysteinyl)-L-lysyl-L-alanine
def: "A tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." []
synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Hcy-LysAla" RELATED [ChEBI:]
synonym: "N(epsilon)-Hcy-Lys-Ala" RELATED [ChEBI:]
synonym: "C13H26N4O4S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H26N4O4S/c1-8(13(20)21)17-12(19)9(14)4-2-3-6-16-11(18)10(15)5-7-22/h8-10,22H,2-7,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAVAJALPZPZBJL-GUBZILKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:61877
name: N(6)-(L-homocysteinyl)-L-lysyl-L-leucine
def: "A tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." []
synonym: "N(6)-(L-homocysteinyl)-L-lysyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Hcy-Lys-Leu" RELATED [ChEBI:]
synonym: "Nepsilon-Hcy-LysLeu" RELATED [ChEBI:]
synonym: "C16H32N4O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32N4O4S/c1-10(2)9-13(16(23)24)20-15(22)11(17)5-3-4-7-19-14(21)12(18)6-8-25/h10-13,25H,3-9,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DERCUCLGUUXYQF-AVGNSLFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:61879
name: N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine
def: "A branched trisaccharide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine." []
synonym: "Val-(Nepsilon-Hcy-Lys)" RELATED [ChEBI:]
synonym: "N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30N4O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJOBRMVNGZXURE-SRVKXCTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:63099
name: N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide
def: "A tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups." []
synonym: "N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H62N10O9" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H62N10O9/c42-30(15-5-9-23-45-35(52)19-2-1-8-25-48-41(57)34-21-22-37(60-34)51(58)59)39(55)47-26-10-6-16-31(43)40(56)50-33(38(44)54)18-7-11-24-46-36(53)20-12-13-28-27-49-32-17-4-3-14-29(28)32/h3-4,14,17,21-22,27,30-31,33,49H,1-2,5-13,15-16,18-20,23-26,42-43H2,(H2,44,54)(H,45,52)(H,46,53)(H,47,55)(H,48,57)(H,50,56)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEWSWWXKWLILPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24828

[Term]
id: CHEBI:63102
name: N(2)-\{3-[2-(2-\{[(1-\{N-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]glycyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide
def: "A tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine." []
synonym: "N(2)-{3-[2-(2-{[(1-{N-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]glycyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H74N10O15" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H74N10O15/c52-48(66)41(9-3-4-19-54-51(69)42-11-12-47(76-42)61(70)71)58-44(63)17-26-72-30-32-75-29-21-55-49(67)36-15-24-60(25-16-36)46(65)35-57-50(68)37-13-22-59(23-14-37)45(64)18-27-73-31-33-74-28-20-53-43(62)10-5-6-38-34-56-40-8-2-1-7-39(38)40/h1-2,7-8,11-12,34,36-37,41,56H,3-6,9-10,13-33,35H2,(H2,52,66)(H,53,62)(H,54,69)(H,55,67)(H,57,68)(H,58,63)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQOPVCVDSMSYEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774
is_a: CHEBI:47923

[Term]
id: CHEBI:26635
name: selenoglutathione
is_a: CHEBI:26628
is_a: CHEBI:47923

[Term]
id: CHEBI:26634
name: selenodiglutathione
is_a: CHEBI:26635

[Term]
id: CHEBI:35940
name: protirelin
alt_id: CHEBI:9585
alt_id: CHEBI:8584
def: "A peptide hormone that has formula C16H22N6O4." []
synonym: "Thyrotropic-releasing factor" RELATED [ChemIDplus:]
synonym: "Protirelin" EXACT [KEGG COMPOUND:]
synonym: "L-Pyroglutamyl-L-histidyl-L-prolineamide" RELATED [ChemIDplus:]
synonym: "5-oxo-L-prolyl-L-histidyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thyrotropin-releasing factor" RELATED [ChemIDplus:]
synonym: "Thyrotropin releasing hormone" RELATED [KEGG COMPOUND:]
synonym: "Thyrotropic releasing hormone" RELATED [ChemIDplus:]
synonym: "TRH" RELATED [KEGG COMPOUND:]
synonym: "C16H22N6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNSAINXGIQZQOO-SRVKXCTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25905
is_a: CHEBI:47923

[Term]
id: CHEBI:44906
name: 1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxyethyl]pyrrolidine-2-\{N-[1-(1-carbamoyl-2-methylpropylcarbamoyl)-2-methylbutyl]\}carboxamide
is_a: CHEBI:46733
is_a: CHEBI:38295
is_a: CHEBI:47923

[Term]
id: CHEBI:40384
name: N-(3-furoyl)-D-valyl-L-valyl-N-((1R,2Z)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-D-leucinamide
is_a: CHEBI:47923
is_a: CHEBI:24129
is_a: CHEBI:38275

[Term]
id: CHEBI:43193
name: N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N(1)-((1S)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide
is_a: CHEBI:47923
is_a: CHEBI:38275
is_a: CHEBI:55373

[Term]
id: CHEBI:39900
name: N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N(1)-((1R,2Z)-4-(benzyloxy)-4-oxo-1-\{[(3R)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide
is_a: CHEBI:47923
is_a: CHEBI:38275
is_a: CHEBI:55373

[Term]
id: CHEBI:42669
name: N-\{[(2S)-1-(N-\{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl\}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl\}-D-tyrosyl-N(6)-carbamimidoyl-L-lysinamide
is_a: CHEBI:24436
is_a: CHEBI:47923
is_a: CHEBI:46959

[Term]
id: CHEBI:44330
name: 2-(1-\{2-[4-(2-acetylaminopropionylamino)-4-carboxybutyrylamino]-6-aminohexanoylamino\}-2-oxoethyl)-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:47923

[Term]
id: CHEBI:41424
name: 5-((3S)-3-[(4R)-4-acetylamino-4-carboxybutyrylamino]-3-\{(1R)-1-[(1R)-1-carboxyethylcarbamoyl]ethylcarbamoyl\}propyl)-2-(carboxyphenylacetylaminomethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:47923

[Term]
id: CHEBI:47922
name: methyl 1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninate
def: "A tripeptide that has formula C33H44N4O5." []
synonym: "methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MV1" RELATED [ChEBI:]
synonym: "C33H44N4O5" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUPZYAHONNHULX-CJBSCAABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47923

[Term]
id: CHEBI:47924
name: N,N'-(hexane-1,6-diyl)bis(1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninamide)
def: "A polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens." []
synonym: "N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BV6" RELATED [ChEBI:]
synonym: "C70H96N10O8" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPXJXGNXKOVBJV-YLOPQIBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51953

[Term]
id: CHEBI:46761
name: dipeptide
alt_id: CHEBI:4634
alt_id: CHEBI:23835
def: "Any molecule that contains two amino-acid residues connected by peptide linkages." []
synonym: "Dipeptid" RELATED [ChEBI:]
synonym: "Dipeptide" EXACT [KEGG COMPOUND:]
synonym: "dipeptides" RELATED [ChEBI:]
synonym: "C4H6N2O3R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25676

[Term]
id: CHEBI:17201
name: glycylglycine
alt_id: CHEBI:14364
alt_id: CHEBI:24413
alt_id: CHEBI:5504
def: "A dipeptide that has formula C4H8N2O3." []
synonym: "Gly-Gly" RELATED [JCBN:]
synonym: "[(aminoacetyl)amino]acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "glycine dipeptide" RELATED [NIST Chemistry WebBook:]
synonym: "Gly2" RELATED [ChemIDplus:]
synonym: "glycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-glycylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(aminoacetamido)acetic acid" RELATED [ChemIDplus:]
synonym: "Glycylglycine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:17537
name: L-tyrosyl-L-arginine
alt_id: CHEBI:13184
alt_id: CHEBI:21416
alt_id: CHEBI:6316
def: "A L-tyrosine derivative that has formula C15H23N5O4." []
synonym: "Tyr-Arg" RELATED [JCBN:]
synonym: "N(2)-L-tyrosyl-L-arginine" RELATED [ChemIDplus:]
synonym: "L-tyrosyl-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tyrosyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "Kyotorphin" RELATED [KEGG COMPOUND:]
synonym: "C15H23N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:27177
relationship: is_conjugate_base_of CHEBI:58184

[Term]
id: CHEBI:16576
name: D-alanyl-D-alanine
alt_id: CHEBI:13749
alt_id: CHEBI:12900
alt_id: CHEBI:20894
alt_id: CHEBI:4088
def: "A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen." []
synonym: "H-D-Ala-D-Ala-OH" RELATED [ChEBI:]
synonym: "D-Ala-D-Ala" RELATED [JCBN:]
synonym: "(D-Ala)2" RELATED [ChEBI:]
synonym: "D-Alanyl-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:18323
name: anserine
alt_id: CHEBI:10349
alt_id: CHEBI:22828
alt_id: CHEBI:13836
def: "A beta-alanine derivative that has formula C10H16N4O3." []
synonym: "beta-alanyl-3-methyl-L-histidine" RELATED [IUPAC:]
synonym: "N(alpha)-(beta-alanyl)-N(pros)-methylhistidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anserine" EXACT [KEGG COMPOUND:]
synonym: "beta-Alanyl-N(pai)-methyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22823
is_a: CHEBI:46761

[Term]
id: CHEBI:27749
name: beta-alanyl-L-lysine
alt_id: CHEBI:10348
alt_id: CHEBI:22827
def: "A dipeptide that has formula C9H19N3O3." []
synonym: "betaAla-Lys" RELATED [JCBN:]
synonym: "beta-alanyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Alanyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "C9H19N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLDCWKCPEXNWJH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:28712
name: beta-alanyl-L-arginine
alt_id: CHEBI:22826
alt_id: CHEBI:10347
def: "A dipeptide that has formula C9H19N5O3." []
synonym: "beta-alanyl-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaAla-Arg" RELATED [JCBN:]
synonym: "(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid" RELATED [ChEBI:]
synonym: "beta-Alanyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "C9H19N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRGFJGVZXSSTP-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:39488
name: JMV 390-1
def: "A dipeptide that has formula C23H35N3O6." []
synonym: "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE" RELATED [PDBeChem:]
synonym: "N-(3-((Hydroxyamino)carbonyl)-2-benzyl-1-oxoprolyl)-L-isoleucine-L-leucine" RELATED [ChemIDplus:]
synonym: "C23H35N3O6" RELATED FORMULA [ChemIDplus:]
synonym: "CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWZOULASPWUGJJ-PHXBYCTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:42265
name: epoxomicin
is_a: CHEBI:46761
is_a: CHEBI:38785

[Term]
id: CHEBI:43638
name: N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-\{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl\}-L-alaninamide
is_a: CHEBI:38038
is_a: CHEBI:46761
is_a: CHEBI:38785
is_a: CHEBI:38418

[Term]
id: CHEBI:43510
name: N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide
is_a: CHEBI:46761
is_a: CHEBI:48891
is_a: CHEBI:37716

[Term]
id: CHEBI:39559
name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide
is_a: CHEBI:37947
is_a: CHEBI:46761

[Term]
id: CHEBI:39894
name: N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide
is_a: CHEBI:35359
is_a: CHEBI:38418
is_a: CHEBI:46761

[Term]
id: CHEBI:42455
name: N-benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide
is_a: CHEBI:46761
is_a: CHEBI:48891
is_a: CHEBI:37716

[Term]
id: CHEBI:42449
name: N-\{[4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)phenyl]acetyl\}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)-L-phenylalaninamide
is_a: CHEBI:46761
is_a: CHEBI:37716
is_a: CHEBI:38418

[Term]
id: CHEBI:47277
name: N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-L-asparaginyl-N-\{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl\}-L-valinamide
is_a: CHEBI:46761
is_a: CHEBI:24436
is_a: CHEBI:38418

[Term]
id: CHEBI:50621
name: gamma-glutamylalanine
def: "A dipeptide that has formula C8H14N2O5." []
synonym: "2-amino-5-[(1-carboxyethyl)amino]-5-oxopentanoic acid" RELATED [IUPAC:]
synonym: "gamma-glutamylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "CC(NC(=O)CCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:50619
name: L-gamma-glutamyl-L-alanine
def: "A gamma-glutamylalanine that has formula C8H14N2O5." []
synonym: "N-L-gamma-glutamyl-L-alanine" RELATED [ChemIDplus:]
synonym: "gamma-Gln-Ala" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50621

[Term]
id: CHEBI:16834
name: L-gamma-glutamyl-D-alanine
alt_id: CHEBI:18582
alt_id: CHEBI:10569
alt_id: CHEBI:12399
def: "A gamma-glutamylalanine that has formula C8H14N2O5." []
synonym: "L-gamma-glutamyl-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-L-Glutamyl-D-alanine" RELATED [KEGG COMPOUND:]
synonym: "C8H14N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50621
relationship: is_conjugate_acid_of CHEBI:57915

[Term]
id: CHEBI:4047
name: L-cysteinylglycine
def: "A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group." []
synonym: "Cys-Gly" RELATED [KEGG COMPOUND:]
synonym: "N-L-cysteinylglycine" RELATED [ChemIDplus:]
synonym: "L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cysteinylglycine" RELATED [ChemIDplus:]
synonym: "L-Cysteinylglycine" EXACT [KEGG COMPOUND:]
synonym: "C5H10N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:51223
name: 2-methylalanyl-D-tryptophan
def: "A dipeptide that has formula C15H19N3O3." []
synonym: "2-methylalanyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:]
synonym: "alpha-aminoisobutyryl-D-tryptophan" RELATED [ChEBI:]
synonym: "C15H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJTVLLMGTHJMEF-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:2877
name: aspartame
def: "A dipeptide that has formula C14H18N2O5." []
synonym: "aspartam" RELATED INN [WHO MedNet:]
synonym: "3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester" RELATED [ChemIDplus:]
synonym: "aspartamo" RELATED INN [WHO MedNet:]
synonym: "methyl L-alpha-aspartyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartame" RELATED INN [UniProt:]
synonym: "Aspartame" EXACT [KEGG COMPOUND:]
synonym: "Aspartylphenylalanine methyl ester" RELATED [ChemIDplus:]
synonym: "3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid" RELATED [ChemIDplus:]
synonym: "L-Aspartyl-L-phenylalanine methyl ester" RELATED [ChemIDplus:]
synonym: "aspartamum" RELATED INN [WHO MedNet:]
synonym: "1-methyl N-L-alpha-aspartyl-L-phenylalanate" RELATED [ChemIDplus:]
synonym: "Asp-phe-ome" RELATED [ChemIDplus:]
synonym: "C14H18N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:433
name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine
def: "A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage." []
synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine" RELATED [KEGG COMPOUND:]
synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNRYWMBIOOXPID-MLHUMARHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:28389
name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine
alt_id: CHEBI:434
alt_id: CHEBI:18766
def: "A dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage." []
synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine" RELATED [KEGG COMPOUND:]
synonym: "C15H18N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFPDMYFQTNXKKD-YVNMAJEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:55435
name: beta-L-aspartyl-L-arginine
def: "A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group." []
synonym: "L-beta-aspartyl-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N5O5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCGCETFHYOEVAI-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:10099
name: N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide
def: "The dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36)." []
synonym: "Z-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:]
synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-L-Tyr-L-Leu-NHOH" RELATED [ChEBI:]
synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-L-leucine hydroxamic acid" RELATED [ChEBI:]
synonym: "Cbz-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:]
synonym: "C23H29N3O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBHTVSIBHATTHP-PMACEKPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:31263
name: bentiromide
def: "The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas." []
synonym: "PFD" RELATED [DrugBank:]
synonym: "(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid" RELATED [ChemIDplus:]
synonym: "benzoyltyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "PFT" RELATED [DrugBank:]
synonym: "BT-PABA" RELATED [ChEBI:]
synonym: "4-(N-benzoyl-L-tyrosylamino)benzoic acid" RELATED [ChEBI:]
synonym: "bentiromido" RELATED INN [ChemIDplus:]
synonym: "(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid" RELATED [ChemIDplus:]
synonym: "4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bentiromide" RELATED INN [ChemIDplus:]
synonym: "bentiromidum" RELATED INN [ChemIDplus:]
synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoate" RELATED [ChemIDplus:]
synonym: "BTPABA" RELATED [DrugBank:]
synonym: "C23H20N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPPTWHFVYKCNNK-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:47379
name: N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
alt_id: CHEBI:41933
alt_id: CHEBI:47378
alt_id: CHEBI:426911
def: "A subsituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase." []
synonym: "N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE" EXACT [PDBeChem:]
synonym: "({4-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-2-carbamoyl-ethyl]-phenyl}-difluoro-methyl)-phosphonic acid" RELATED [ChEMBL:]
synonym: "C21H24F2N3O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPMMESISHWWXNM-ROUUACIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:46761

[Term]
id: CHEBI:59621
name: L-lysyl-D-alanine
def: "A dipeptide formed from L-lysyl and D-alanyl residues." []
synonym: "L-lysyl-D-alanine" EXACT [ChEBI:]
synonym: "Lys-Ala" RELATED [JCBN:]
synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOOWRKBDDXQRHC-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:4784
name: enalapril
alt_id: CHEBI:116847
def: "A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration)." []
synonym: "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "enalapril" RELATED INN [ChemIDplus:]
synonym: "enalaprila" RELATED INN [ChemIDplus:]
synonym: "enalaprilum" RELATED INN [ChemIDplus:]
synonym: "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline" RELATED [ChemIDplus:]
synonym: "Enalapril" EXACT [KEGG COMPOUND:]
synonym: "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester" RELATED [ChemIDplus:]
synonym: "(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "ENALAPRIL" EXACT [ChEMBL:]
synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:46761

[Term]
id: CHEBI:4786
name: enalaprilat (anhydrous)
alt_id: CHEBI:123355
def: "Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate." []
synonym: "enalapril acid" RELATED [ChemIDplus:]
synonym: "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "enalaprilate" RELATED [ChemIDplus:]
synonym: "enalapril diacid" RELATED [ChemIDplus:]
synonym: "enalaprilat" RELATED [ChemIDplus:]
synonym: "enalaprilatum" RELATED [ChemIDplus:]
synonym: "enalaprilat anhydrous" RELATED [ChemIDplus:]
synonym: "C18H24N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZFZMUMEGBBDTC-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:46761

[Term]
id: CHEBI:59877
name: enalaprilat dihydrate
def: "The dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection." []
synonym: "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "enalprilat hydrate" RELATED [ChEBI:]
synonym: "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline dihydrate" RELATED [ChemIDplus:]
synonym: "enalaprilat" RELATED [ChemIDplus:]
synonym: "enalprilate hydrate" RELATED [ChemIDplus:]
synonym: "C18H28N2O7" RELATED FORMULA [ChEBI:]
synonym: "O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZYVOFLIPYDBGD-MLZQUWKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:378068
name: L-tryptophan polyoxin C
alt_id: CHEBI:707880
def: "Polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond." []
synonym: "1-[5'-(L-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil" RELATED [ChEBI:]
synonym: "tryptophan polyoxin C" RELATED [ChemIDplus:]
synonym: "1-{5'-[(L-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H23N5O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEENHJZQBUGHHA-YJFMJMPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:60329
name: D-tryptophan polyoxin C
def: "Polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond." []
synonym: "1-{5'-[(D-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[5'-(D-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil" RELATED [ChEBI:]
synonym: "C21H23N5O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14+,15+,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEENHJZQBUGHHA-LAFZGECCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:60467
name: D-alanyl-D-serine
def: "A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen." []
synonym: "D-alanyl-D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ala-D-Ser" RELATED [ChEBI:]
synonym: "C6H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C(=O)N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPWKGIFRRBGCJO-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:60987
name: tyrosyltyrosine
def: "A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen." []
synonym: "dityrosine" RELATED [ChEBI:]
synonym: "tyrosyltyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAQGKXUEKGKTKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:60989
name: L-tyrosyl-L-tyrosine
def: "Tyrosyltyrosine in which each tyrosine residue has L-configuration." []
synonym: "L-tyrosyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Peptide tyrosine-tyrosine" RELATED [ChemIDplus:]
synonym: "Tyr-Tyr" RELATED [ChemIDplus:]
synonym: "Tyrosyltyrosine" RELATED [ChemIDplus:]
synonym: "N-L-tyrosyl-L-tyrosine" RELATED [ChEBI:]
synonym: "di-L-tyrosine" RELATED [ChEBI:]
synonym: "YY" RELATED [ChEBI:]
synonym: "L-Tyr-L-Tyr" RELATED [ChEBI:]
synonym: "C18H20N2O5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAQGKXUEKGKTKX-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60987

[Term]
id: CHEBI:60990
name: 3,5-diiodotyrosyl-3,5-diiodotyrosine
def: "A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine." []
synonym: "tetraiododityrosine" RELATED [ChEBI:]
synonym: "3,3',5,5'-tetraiododityrosine" RELATED [ChEBI:]
synonym: "3,5,3',5'-tetraiododityrosine" RELATED [ChEBI:]
synonym: "C18H16I4N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTKNDEMGPUWUJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:37142

[Term]
id: CHEBI:60993
name: 3,5-diiodo-L-tyrosyl-3,5-diiodo-L-tyrosine
def: "3,5-Diiodotyrosyl-3,5-diiodotyrosine in which each tyrosine residue has L-configuration." []
synonym: "3,3',5,5'-tetraiodo-L-tyrosyl-L-tyrosine" RELATED [ChEBI:]
synonym: "3,5,3',5'-tetraiodo-L-tyrosyl-L-tyrosine" RELATED [ChEBI:]
synonym: "3,5-Diiodo-tyrosyl-3,5-diiodo-tyrosine" RELATED [ChemIDplus:]
synonym: "3,5,3',5'-Tetraiodotyrosyltyrosine" RELATED [ChemIDplus:]
synonym: "N-(3,5-diiodo-L-tyrosyl)-3,5-diiodo-L-tyrosine" RELATED [ChemIDplus:]
synonym: "N-(3,5-diiodo-L-(-)-tyrosyl)-3,5-diiodo-L-(-)-tyrosine" RELATED [ChEBI:]
synonym: "tetraiododi-L-tyrosine" RELATED [ChEBI:]
synonym: "3,5-Diiodo-Tyr-3,5-diiodo-Tyr" RELATED [ChEBI:]
synonym: "3,5-Diiodo-tyr-3,5-diiodo-tyr" RELATED [ChemIDplus:]
synonym: "C18H16I4N2O5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTKNDEMGPUWUJG-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60990

[Term]
id: CHEBI:61114
name: N-(4-aminobenzoyl)-L-glutamic acid
def: "A dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid." []
synonym: "N-(4-aminobenzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(p-aminobenzoyl)glutamic acid" RELATED [ChemIDplus:]
synonym: "L-N-(p-aminobenzoyl)glutamic acid" RELATED [ChemIDplus:]
synonym: "p-aminobenzoyl-L-glutamic acid" RELATED [ChemIDplus:]
synonym: "4-aminobenzoylglutamic acid" RELATED [ChemIDplus:]
synonym: "C12H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:46761
is_a: CHEBI:48975
relationship: is_conjugate_acid_of CHEBI:60903
is_a: CHEBI:24315

[Term]
id: CHEBI:61088
name: S-nitroso-L-cysteinylglycine
def: "A dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine." []
synonym: "Cys(NO)-Gly" RELATED [SUBMITTER:]
synonym: "S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N3O4S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CSN=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3O4S/c6-3(2-13-8-12)5(11)7-1-4(9)10/h3H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOHAKHBEJRPHQZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:35800

[Term]
id: CHEBI:61345
name: chrysobactin
def: "A catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group.." []
synonym: "2-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine" RELATED [SUBMITTER:]
synonym: "N(2)-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N3O7" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNTXFOAPABMVEG-MNOVXSKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
is_a: CHEBI:46761

[Term]
id: CHEBI:61565
name: L-alanyl-L-glutamic acid
def: "A dipeptide consisting of L-glutamic acid having an L-alanyl attached to its alpha-amino group" []
synonym: "Alanylglutamate" RELATED [ChemIDplus:]
synonym: "H-Ala-Glu-OH" RELATED [ChEBI:]
synonym: "AlaGlu" RELATED [ChEBI:]
synonym: "Ala-Glu" RELATED [ChEBI:]
synonym: "L-Alanyl-L-glutaminsaeure" RELATED [ChEBI:]
synonym: "L-alanyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AE" RELATED [ChEBI:]
synonym: "Ala-Glu-OH" RELATED [ChEBI:]
synonym: "L-Ala-L-Glu" RELATED [ChEBI:]
synonym: "Alanine glutamate" RELATED [ChemIDplus:]
synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAGTDAHUIRQA-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:61566
name: L-alanyl-D-glutamic acid
def: "A dipeptide consisting of D-glutamic acid having an L-alanyl attached to its alpha-amino group" []
synonym: "L-alanyl-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ala-D-Glu-OH" RELATED [ChEBI:]
synonym: "L-Alanyl-D-glutaminsaeure" RELATED [ChEBI:]
synonym: "L-Ala-D-Glu" RELATED [ChEBI:]
synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAGTDAHUIRQA-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:61695
name: L-prolylglycine
def: "A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen." []
synonym: "Pro-Gly" RELATED [ChemIDplus:]
synonym: "Prolylglycine" RELATED [ChemIDplus:]
synonym: "L-prolinylglycine" RELATED [ChEBI:]
synonym: "L-prolinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNKSNIBMTUYWSH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:61872
name: L-lysyl-L-alanine
def: "A dipeptide formed from L-lysyl and L-alanyl residues." []
synonym: "Lys-Ala" RELATED [ChEBI:]
synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOOWRKBDDXQRHC-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:61875
name: N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine
def: "A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine" []
synonym: "N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Hcy-Nalpha-Ac-Lys" RELATED [ChEBI:]
synonym: "C12H23N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N3O4S/c1-8(16)15-10(12(18)19)4-2-3-6-14-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLFVWKWTRPXEQK-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:61876
name: L-homocysteinyl-N(6)-acetyl-L-lysine
def: "A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine." []
synonym: "N(2)-L-homocysteinyl-N(6)-acetyl-L-lysine" RELATED [ChEBI:]
synonym: "L-homocysteinyl-N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Ac-Nalpha-Hcy-Lys" RELATED [ChEBI:]
synonym: "N(6)-acetyl-N(2)-L-homocysteinyl-L-lysine" RELATED [ChEBI:]
synonym: "C12H23N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N3O4S/c1-8(16)14-6-3-2-4-10(12(18)19)15-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYCQZSZGQMTRND-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:63094
name: N(2)-\{[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]acetyl\}arginyl-N(1)-\{2-[(5-sulfo-1-naphthyl)amino]ethyl\}aspartamide
def: "A dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus." []
synonym: "N(2)-{[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H54N10O10S" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H54N10O10S/c41-35(51)23-33(38(54)46-18-17-44-31-12-4-10-29-28(31)9-5-14-34(29)61(56,57)58)50-39(55)32(13-6-16-47-40(42)43)49-37(53)25-60-22-21-59-20-19-45-36(52)15-3-7-26-24-48-30-11-2-1-8-27(26)30/h1-2,4-5,8-12,14,24,32-33,44,48H,3,6-7,13,15-23,25H2,(H2,41,51)(H,45,52)(H,46,54)(H,49,53)(H,50,55)(H4,42,43,47)(H,56,57,58)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOOWSPMORHQPBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:24828
is_a: CHEBI:33555

[Term]
id: CHEBI:63105
name: N(2)-[3-(2-\{2-[(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)amino]ethoxy\}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide
def: "A dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine." []
synonym: "N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H71N9O14" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H71N9O14/c50-46(62)40(9-3-4-19-52-48(64)41-11-12-45(72-41)58(66)67)55-43(60)17-26-68-30-32-71-29-21-53-47(63)35-13-24-57(25-14-35)49(65)36-15-22-56(23-16-36)44(61)18-27-69-31-33-70-28-20-51-42(59)10-5-6-37-34-54-39-8-2-1-7-38(37)39/h1-2,7-8,11-12,34-36,40,54H,3-6,9-10,13-33H2,(H2,50,62)(H,51,59)(H,52,64)(H,53,63)(H,55,60)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWSIAECUYMKPSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774
is_a: CHEBI:46761

[Term]
id: CHEBI:63122
name: N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide
def: "A dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups." []
synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutamine amide" RELATED [ChEBI:]
synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutaminamide" RELATED [ChEBI:]
synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutamine amide" RELATED [ChEBI:]
synonym: "2-{[N-(1,5-bis(2-deoxy-beta-D-glucopyranos-2-ylamino)-1,5-dioxopentan-2-yl)amino]carbonylethylamino}-3,5-dinitrobenzoic acid" RELATED [ChEBI:]
synonym: "N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-[N(3)-(2-carboxy-4,6-dinitrophenyl)-beta-alanyl]-L-glutaminamide" RELATED [ChEBI:]
synonym: "C27H38N6O19" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKJPKOQOQCNXNU-KKDOHVHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:35716
is_a: CHEBI:63121
is_a: CHEBI:22723

[Term]
id: CHEBI:63195
name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide
def: "A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O2/c1-3-4-10-17-14(19)11(2)18-15(20)13(16)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10,16H2,1-2H3,(H,17,19)(H,18,20)/t11-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXOONJHRYLWQKB-WCQYABFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:22278

[Term]
id: CHEBI:63197
name: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide
def: "A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O3/c1-2-3-9-17-14(20)12(10-19)18-15(21)13(16)11-7-5-4-6-8-11/h4-8,12-13,19H,2-3,9-10,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBXRZGAKGBYJV-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:46761

[Term]
id: CHEBI:63199
name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide
def: "A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O3/c1-3-4-9-17-14(20)10(2)18-15(21)13(16)11-5-7-12(19)8-6-11/h5-8,10,13,19H,3-4,9,16H2,1-2H3,(H,17,20)(H,18,21)/t10-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSUCDOHDESCRKD-GXFFZTMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:46761

[Term]
id: CHEBI:63200
name: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide
def: "A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen." []
synonym: "N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O4/c1-2-3-8-17-14(21)12(9-19)18-15(22)13(16)10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,2-3,8-9,16H2,1H3,(H,17,21)(H,18,22)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYIHERVMDNDRBE-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761
is_a: CHEBI:26649

[Term]
id: CHEBI:28253
name: N-Acetyl-L-phenylalanyl-L-diiodotyrosine
alt_id: CHEBI:21559
alt_id: CHEBI:7156
is_a: CHEBI:23796
is_a: CHEBI:46761
is_a: CHEBI:25985

[Term]
id: CHEBI:27694
name: 5-Glutamyl-taurine
alt_id: CHEBI:2059
alt_id: CHEBI:20571
is_a: CHEBI:46761

[Term]
id: CHEBI:21476
name: N-(L-arginino) taurine
is_a: CHEBI:46761

[Term]
id: CHEBI:24323
name: glutamyl-L-amino acid
is_a: CHEBI:24317
is_a: CHEBI:46761

[Term]
id: CHEBI:18584
name: (5-L-glutamyl)-L-amino acids
is_a: CHEBI:24323

[Term]
id: CHEBI:17690
name: (5-L-glutamyl)-L-amino acid
alt_id: CHEBI:237
alt_id: CHEBI:10904
alt_id: CHEBI:18583
is_a: CHEBI:18584

[Term]
id: CHEBI:28519
name: (5-L-Glutamyl)-L-glutamate
alt_id: CHEBI:18585
alt_id: CHEBI:238
is_a: CHEBI:18584

[Term]
id: CHEBI:28369
name: (5-L-Glutamyl)-L-glutamine
alt_id: CHEBI:18586
alt_id: CHEBI:239
is_a: CHEBI:18584

[Term]
id: CHEBI:28776
name: gamma-Glutamyl-Se-methylselenocysteine
alt_id: CHEBI:10563
alt_id: CHEBI:24191
is_a: CHEBI:24323

[Term]
id: CHEBI:24195
name: gamma-glutamylcysteine
is_a: CHEBI:24323

[Term]
id: CHEBI:17257
name: bis-gamma-glutamylcystine
alt_id: CHEBI:22898
alt_id: CHEBI:3124
alt_id: CHEBI:13914
def: "The dimer obtained by formal oxidative coupling of gamma-glutamylcystine." []
synonym: "5,5'-{disulfanediylbis[(1-carboxyethane-2,1-diyl)imino]}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis-gamma-glutamylcystine" EXACT [KEGG COMPOUND:]
synonym: "Oxidized gamma-glutamylcysteine" RELATED [KEGG COMPOUND:]
synonym: "C16H26N4O10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOZJYXJJQVGDOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58077
is_a: CHEBI:24195

[Term]
id: CHEBI:17515
name: L-gamma-glutamyl-L-cysteine
alt_id: CHEBI:10566
alt_id: CHEBI:24194
alt_id: CHEBI:24185
alt_id: CHEBI:12400
alt_id: CHEBI:39975
alt_id: CHEBI:12404
alt_id: CHEBI:10570
def: "A gamma-glutamylcysteine that has formula C8H14N2O5S." []
synonym: "gamma-Glu-Cys" RELATED [ChEBI:]
synonym: "Glu(-Cys)" RELATED [JCBN:]
synonym: "L-gamma-glutamyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:]
synonym: "gamma-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "5-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:]
synonym: "gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:]
synonym: "C8H14N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RITKHVBHSGLULN-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58173
is_a: CHEBI:24195

[Term]
id: CHEBI:17078
name: L-gamma-glutamyl-L-cysteinyl-beta-alanine
alt_id: CHEBI:12401
alt_id: CHEBI:10571
alt_id: CHEBI:24186
def: "A gamma-glutamylcysteine that has formula C11H19N3O6S." []
synonym: "L-gamma-glutamyl-L-cysteinyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-L-glutamyl-L-cysteinyl-beta-alanine" RELATED [UniProt:]
synonym: "gamma-L-Glutamyl-L-cysteinyl-beta-alanine" RELATED [KEGG COMPOUND:]
synonym: "C11H19N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKBNQXMLSMKLJV-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58009
is_a: CHEBI:24195

[Term]
id: CHEBI:21264
name: L-cysteine glutathione disulfide
is_a: CHEBI:17078

[Term]
id: CHEBI:30307
name: N(alpha)-gamma-L-glutamylhistamine
alt_id: CHEBI:21442
alt_id: CHEBI:12675
alt_id: CHEBI:7350
def: "Histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen." []
synonym: "N(5)-[2-(1H-imidazol-4-yl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-(L-glutam-5-yl)histamine" RELATED [ChEBI:]
synonym: "N(alpha)-gamma-L-glutamylhistamine" EXACT [ChEBI:]
synonym: "N(alpha)-gamma-L-Glutamylhistamine" EXACT [KEGG COMPOUND:]
synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGNAGOFSEBNIJN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24323

[Term]
id: CHEBI:21477
name: N-(L-glutamyl)-L-tyrosine
is_a: CHEBI:24323

[Term]
id: CHEBI:21863
name: N6-(L-isoglutamyl)-L-lysine
is_a: CHEBI:24323

[Term]
id: CHEBI:22021
name: S-(L-isoglutamyl)-L-cysteine
is_a: CHEBI:24323

[Term]
id: CHEBI:24880
name: isoaspartyl-amino acid
is_a: CHEBI:46761

[Term]
id: CHEBI:21479
name: N-(L-isoaspartyl)-glycine
is_a: CHEBI:24880

[Term]
id: CHEBI:21862
name: N6-(L-isoaspartyl)-L-lysine
is_a: CHEBI:24880

[Term]
id: CHEBI:8164
name: phosphoramidon
is_a: CHEBI:26051
is_a: CHEBI:23627
is_a: CHEBI:46761

[Term]
id: CHEBI:44457
name: N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}ethyl]-L-alaninamide
is_a: CHEBI:38275
is_a: CHEBI:46761

[Term]
id: CHEBI:43755
name: lisinopril
alt_id: CHEBI:43750
synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "lisinopril anhydrous" RELATED [ChemIDplus:]
synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline" RELATED [ChemIDplus:]
synonym: "[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE" RELATED [PDBeChem:]
synonym: "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLAWWYSOJDYHDC-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:6503
name: lisinopril dihydrate
def: "A hydrate that has formula C21H35N3O7." []
synonym: "Renacor" RELATED [ChemIDplus:]
synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lisinopril" RELATED [ChemIDplus:]
synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate" RELATED [ChemIDplus:]
synonym: "Lisinopril dihydrate" EXACT [ChemIDplus:]
synonym: "C21H35N3O7" RELATED FORMULA [ChEBI:]
synonym: "C21H31N3O5.2H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZRQXSDBMCMPNJ-ZUIPZQNBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59219
name: ceruletide
def: "A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction." []
synonym: "ceruletida" RELATED INN [ChemIDplus:]
synonym: "ceruletidum" RELATED INN [ChemIDplus:]
synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerulein" RELATED [ChEBI:]
synonym: "ceruletide" RELATED INN [ChemIDplus:]
synonym: "caerulein" RELATED [ChemIDplus:]
synonym: "C58H73N13O21S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRALAIOMGQZKOW-HYAOXDFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:59224
name: cetrorelix
def: "A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." []
synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetrorelix" RELATED INN [ChemIDplus:]
synonym: "cetrorelixum" RELATED INN [ChemIDplus:]
synonym: "C70H92ClN17O14" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBNPWPIBESPSIF-MHWMIDJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:3165
name: bradykinin
def: "A linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation." []
synonym: "BK" RELATED [ChemIDplus:]
synonym: "L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine" RELATED [ChEBI:]
synonym: "L-bradykinin" RELATED [ChEBI:]
synonym: "C50H73N15O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXZGBUJJYSLZLT-FDISYFBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60958
name: Ac-Cha-Arg-Ala-Met-Ala-Ser-Leu-NH2
def: "A synthetic seven-membered oligopeptide comprising N-acetyl-3-cyclohexyl-L-alanyl, L-arginyl, L-alanyl, L-methionyl, L-alanyl, L-seryl and L-leucinamide residues coupled in sequence." []
synonym: "Ac-(Cha)RAMASL-NH2" RELATED [ChEBI:]
synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-L-alanyl-L-seryl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AcChaArgAlaMetAlaSerLeuNH2" RELATED [ChEBI:]
synonym: "C37H67N11O9S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H67N11O9S/c1-20(2)17-27(30(38)51)47-36(57)29(19-49)48-32(53)22(4)43-34(55)26(14-16-58-6)45-31(52)21(3)42-33(54)25(13-10-15-41-37(39)40)46-35(56)28(44-23(5)50)18-24-11-8-7-9-12-24/h20-22,24-29,49H,7-19H2,1-6H3,(H2,38,51)(H,42,54)(H,43,55)(H,44,50)(H,45,52)(H,46,56)(H,47,57)(H,48,53)(H4,39,40,41)/t21-,22-,25-,26-,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLECLZIAMQFNIU-QOJCPNLVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60964
name: Ac-Cha-Arg-Tic-Haic-Ser-MeLeu-NH2
def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Haic, Ser and MeLeu-NH2 residues coupled in sequence." []
synonym: "N-{[5-({[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}amino)-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl]carbonyl}-L-seryl-N(2)-methyl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-(Cha)R(Tic)(Haic)S(MeL)-NH2" RELATED [ChEBI:]
synonym: "AcChaArgTicHaicSerMeLeuNH2" RELATED [ChEBI:]
synonym: "C50H71N11O9" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H71N11O9/c1-28(2)22-39(43(51)64)59(4)47(68)38(27-62)58-46(67)41-25-33-17-10-16-31-19-20-36(49(70)61(41)42(31)33)57-45(66)40-24-32-14-8-9-15-34(32)26-60(40)48(69)35(18-11-21-54-50(52)53)56-44(65)37(55-29(3)63)23-30-12-6-5-7-13-30/h8-10,14-17,28,30,35-41,62H,5-7,11-13,18-27H2,1-4H3,(H2,51,64)(H,55,63)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t35-,36?,37-,38-,39-,40-,41?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWVRQMNPHOQVEB-DACKJHRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60972
name: Ac-Cha-Arg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2
def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." []
synonym: "Ac-(Cha)R(Tic)M(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:]
synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H71N11O9S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H71N11O9S/c1-31(64)55-39(26-32-14-7-5-8-15-32)44(65)56-37(20-13-23-54-51(52)53)50(70)62-28-35-19-12-11-18-34(35)27-42(62)45(66)57-38(22-25-72-4)49(69)61-24-21-36(33-16-9-6-10-17-33)43(61)46(67)58-40(29-63)47-59-41(30-71-47)48(68)60(2)3/h6,9-12,16-19,30,32,36-40,42-43,63H,5,7-8,13-15,20-29H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t36-,37+,38+,39+,40+,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSRRDPIKROWHNF-GYEOOIAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60976
name: 5,10-methylenetetrahydrofolate heptaglutamate
def: "A macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one." []
synonym: "5,10-Mthfpg" RELATED [ChemIDplus:]
synonym: "N-(N-(N-(N-(N-(N-(N-(N-(4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9H)-yl)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-glutamic acid" RELATED [ChemIDplus:]
synonym: "N-[4-(3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10-Methylenetetrahydrofolate polyglutamate" RELATED [ChemIDplus:]
synonym: "C55H72N14O27" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H72N14O27/c56-55-66-44-43(46(80)67-55)69-23-68(22-26(69)21-57-44)25-3-1-24(2-4-25)45(79)65-34(54(95)96)11-19-41(76)63-32(52(91)92)9-17-39(74)61-30(50(87)88)7-15-37(72)59-28(48(83)84)5-13-35(70)58-27(47(81)82)6-14-36(71)60-29(49(85)86)8-16-38(73)62-31(51(89)90)10-18-40(75)64-33(53(93)94)12-20-42(77)78/h1-4,26-34H,5-23H2,(H,58,70)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,65,79)(H,77,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H4,56,57,66,67,80)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUTQASCZIUZESA-RHVZFCAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60975
name: Ac-Cha-Gpg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2
def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Gpg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." []
synonym: "Ac-(Cha)(Cpg)(Tic)M(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:]
synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-methionyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H73N11O9S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H73N11O9S/c1-32(66)56-40(27-33-13-7-5-8-14-33)46(67)60-44(35-19-23-62(24-20-35)53(54)55)52(72)64-29-37-18-12-11-17-36(37)28-43(64)47(68)57-39(22-26-74-4)51(71)63-25-21-38(34-15-9-6-10-16-34)45(63)48(69)58-41(30-65)49-59-42(31-73-49)50(70)61(2)3/h6,9-12,15-18,31,33,35,38-41,43-45,65H,5,7-8,13-14,19-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,68)(H,58,69)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZVMNQVZPARUFH-NIGJHBLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60984
name: Ac-Cha-Arg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2
def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." []
synonym: "Ac-(Cha)R(Tic)(Nle)betaPhPro[S(oxaz)L]-NMe2" RELATED [ChEBI:]
synonym: "N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-norleucyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AcChaArgTicNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:]
synonym: "C52H73N11O9" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H73N11O9/c1-5-6-22-38(50(70)62-26-24-37(34-18-11-8-12-19-34)44(62)47(68)59-41(30-64)48-60-42(31-72-48)49(69)61(3)4)58-46(67)43-28-35-20-13-14-21-36(35)29-63(43)51(71)39(23-15-25-55-52(53)54)57-45(66)40(56-32(2)65)27-33-16-9-7-10-17-33/h8,11-14,18-21,31,33,37-41,43-44,64H,5-7,9-10,15-17,22-30H2,1-4H3,(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H4,53,54,55)/t37-,38+,39+,40+,41+,43+,44+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKGSWYUSIPJSTH-HKPHTJTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60985
name: Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2
def: "A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." []
synonym: "AcChaGpgTicNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:]
synonym: "Ac-(Cha)(Gpg)(Tic)(Nle)(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:]
synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H75N11O9" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXVSRIFAXVPJFG-DXCNFHTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:60986
name: Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2
def: "A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." []
synonym: "AcChaGpgDiscNlebetaPhPro[S(oxaz)L]NMe2" RELATED [ChEBI:]
synonym: "N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]isoindol-2-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-(Cha)(Gpg)(Disc)(Nle)(betaPhPro)[S(oxaz)L]-NMe2" RELATED [ChEBI:]
synonym: "C53H73N11O9" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H73N11O9/c1-5-6-21-39(51(71)63-27-24-38(34-17-11-8-12-18-34)44(63)47(68)58-41(30-65)49-59-42(31-73-49)50(70)61(3)4)57-48(69)45-37-20-14-13-19-36(37)29-64(45)52(72)43(35-22-25-62(26-23-35)53(54)55)60-46(67)40(56-32(2)66)28-33-15-9-7-10-16-33/h8,11-14,17-20,31,33,35,38-41,43-45,65H,5-7,9-10,15-16,21-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,69)(H,58,68)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUOIXSGQETWBKO-NIGJHBLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:62365
name: Ac-Cha-Arg-Ala-Met-Cys(Acm)-Ser-Leu-NH2
def: "A seven-membered oligopeptide comprising Ac-Cha, Arg, Ala, Met, Cys(Acm), Ser and Leu-NH2 residues coupled in sequence." []
synonym: "Ac-(Cha)RAM(CAcm)SL-NH2" RELATED [ChEBI:]
synonym: "Ac(Cha)ArgAlaMetCys(Acm)SerLeuNH2" RELATED [ChEBI:]
synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-S-(acetamidomethyl)-L-cysteinyl-L-seryl-L-leucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H72N12O10S2" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H72N12O10S2/c1-22(2)17-29(33(41)56)50-38(61)31(19-53)51-39(62)32(20-64-21-45-24(4)54)52-36(59)28(14-16-63-6)48-34(57)23(3)46-35(58)27(13-10-15-44-40(42)43)49-37(60)30(47-25(5)55)18-26-11-8-7-9-12-26/h22-23,26-32,53H,7-21H2,1-6H3,(H2,41,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,61)(H,51,62)(H,52,59)(H4,42,43,44)/t23-,27-,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHCSMHYTMQUQCE-HVEPFCGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:62366
name: Ac-Cha-Arg-Ala-Odapdc-Ser-Leu-NH2
def: "A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Ala, Odapdc, Ser and Leu-NH2 residues coupled in sequence." []
synonym: "Ac-(Cha)RA(Odapdc)SL-NH2" RELATED [ChEBI:]
synonym: "Ac(Cha)ArgAla(Odapdc)SerLeuNH2" RELATED [ChEBI:]
synonym: "N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-[(4S,7S)-4-{[(2S)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-7-yl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H66N12O10" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/t22-,25-,26-,27-,28-,29-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEKRSNWQHABWQX-ODKJCKIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:62368
name: Ac-Cha-Arg-MePhg-Met-Ala-Ser-tLeu-NH2
def: "A synthetic seven-membered oligopeptide comprising Ac-Cha, Arg, MePhg, Met, Ala, Ser and tLeu-NH2 residues coupled in sequence." []
synonym: "Ac(Cha)Arg(MePhg)MetAlaSer(tLeu)-NH2" RELATED [ChEBI:]
synonym: "Ac-(Cha)R(MePhg)MAS(tLeu)-NH2" RELATED [ChEBI:]
synonym: "N-{(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H71N11O9S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/t25-,29-,30-,31-,32-,33-,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUCXIPWOBWBJME-LRMIZQCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25676

[Term]
id: CHEBI:25903
name: peptide antibiotic
is_a: CHEBI:16670

[Term]
id: CHEBI:23089
name: chelate-forming peptide
is_a: CHEBI:25903

[Term]
id: CHEBI:23239
name: chromopeptide
is_a: CHEBI:25903

[Term]
id: CHEBI:15369
name: actinomycin
alt_id: CHEBI:22220
alt_id: CHEBI:13723
alt_id: CHEBI:2445
def: "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides." []
synonym: "actinomycins" RELATED [ChEBI:]
synonym: "actinomycin" EXACT [UniProt:]
synonym: "Actinomycin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:23239

[Term]
id: CHEBI:27666
name: actinomycin D
alt_id: CHEBI:2446
alt_id: CHEBI:22218
def: "An actinomycin that has formula C62H86N12O16." []
synonym: "Dactinomycin" RELATED [KEGG COMPOUND:]
synonym: "actinomycin C1" RELATED [ChEBI:]
synonym: "Actinomycin D" EXACT [KEGG COMPOUND:]
synonym: "actinomycin IV" RELATED [ChemIDplus:]
synonym: "2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide" RELATED [ChemIDplus:]
synonym: "ActD" RELATED [ChEBI:]
synonym: "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H86N12O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJURFGZVJUQBHK-IIXSONLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15369

[Term]
id: CHEBI:15370
name: actinomycinic monolactone
alt_id: CHEBI:13724
alt_id: CHEBI:22219
alt_id: CHEBI:2447
is_a: CHEBI:15369

[Term]
id: CHEBI:52304
name: 7-aminoactinomycin D
def: "A chromopeptide that has formula C62H87N13O16." []
synonym: "FLU 402" RELATED [ChemIDplus:]
synonym: "7-amino-AMD" RELATED [ChemIDplus:]
synonym: "2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H87N13O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXHLJMWYDTXDHS-IRFLANFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23239

[Term]
id: CHEBI:25061
name: lipopeptide antibiotic
is_a: CHEBI:25903

[Term]
id: CHEBI:3371
name: capreomycin
is_a: CHEBI:25903

[Term]
id: CHEBI:48081
name: bacteriocin
def: "Polypeptides synthesized by specific strains of bacteria that are lethal against other strains of the same or related species." []
synonym: "bacteriocin" EXACT [ChEBI:]
synonym: "bacteriocins" RELATED [ChEBI:]
is_a: CHEBI:25903

[Term]
id: CHEBI:25905
name: peptide hormone
def: "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine." []
synonym: "peptide hormones" RELATED [ChEBI:]
synonym: "polypeptide hormone" RELATED [ChEBI:]
is_a: CHEBI:16670

[Term]
id: CHEBI:48433
name: angiotensin
is_a: CHEBI:25905

[Term]
id: CHEBI:48432
name: angiotensin II
synonym: "ang II" RELATED [IUPHAR:]
synonym: "angiotensinum II" RELATED INN [ChemIDplus:]
synonym: "1-8-angiotensin I" RELATED [ChemIDplus:]
synonym: "angiotensina II" RELATED INN [ChemIDplus:]
is_a: CHEBI:48433

[Term]
id: CHEBI:2719
name: Ile(5)-angiotensin II
def: "An angiotensin II that has formula C50H71N13O12." []
synonym: "angiotensin II (mouse)" RELATED [ChemIDplus:]
synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine" RELATED [ChemIDplus:]
synonym: "angiotensin II (human)" RELATED [ChemIDplus:]
synonym: "Asp-Arg-Val-Tyr-Ile-His-Pro-Phe" RELATED [JCBN:]
synonym: "5-L-isoleucineangiotensin II" RELATED [ChemIDplus:]
synonym: "5-isoleucine-angiotensin II" RELATED [ChemIDplus:]
synonym: "Angiotensin II" RELATED [KEGG COMPOUND:]
synonym: "human angiotensin II" RELATED [ChemIDplus:]
synonym: "angiotensin II" RELATED INN [ChemIDplus:]
synonym: "isoleucine(5)-angiotensin II" RELATED [ChemIDplus:]
synonym: "C50H71N13O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZGUSIXMZVURDU-JZXHSEFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48432

[Term]
id: CHEBI:48434
name: Val(5)-angiotensin II
def: "An angiotensin II that has formula C49H69N13O12." []
synonym: "Asp-Arg-Val-Tyr-Val-His-Pro-Phe" RELATED [JCBN:]
synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bovine angiotensin II" RELATED [ChEBI:]
synonym: "C49H69N13O12" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLPUTBDZNNXHCO-CGHBYZBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48432

[Term]
id: CHEBI:55438
name: Ile(5)-angiotensin II (1-7)
def: "An angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro." []
synonym: "8-Des-phe-angiotensin II" RELATED [ChemIDplus:]
synonym: "Angiotensin I (1-7)" RELATED [ChemIDplus:]
synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Angiotensin II (1-7)" RELATED [ChemIDplus:]
synonym: "Angiotensin II (1-7) heptapeptide" RELATED [ChemIDplus:]
synonym: "Angiotensin (1-7)" RELATED [KEGG COMPOUND:]
synonym: "C41H62N12O11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVHLMTREZMEJCG-GDTLVBQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48433

[Term]
id: CHEBI:3892
name: corticotropin
def: "A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency." []
synonym: "ACTH" RELATED [KEGG COMPOUND:]
synonym: "Corticotropin" EXACT [KEGG COMPOUND:]
synonym: "corticotrofina" RELATED INN [ChemIDplus:]
synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyl-L-alpha-aspartylglycyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-alanyl-L-alpha-glutamyl-L-alanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-alpha-glutamyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cortrophin" RELATED [ChemIDplus:]
synonym: "SYSMEHFRWGKPVGKKRRPVKVYPDGAEDQLAEAFPLEF" RELATED [DrugBank:]
synonym: "corticotrophinum" RELATED INN [ChemIDplus:]
synonym: "adrenocorticotropin" RELATED [ChemIDplus:]
synonym: "corticotrophine" RELATED INN [ChemIDplus:]
synonym: "corticotropin" RELATED INN [ChemIDplus:]
synonym: "Adrenocorticotropic hormone" RELATED [KEGG COMPOUND:]
synonym: "C207H308N56O58S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDLFZVILOHSSID-OVLDLUHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841
is_a: CHEBI:25905
is_a: CHEBI:33694

[Term]
id: CHEBI:15841
name: polypeptide
alt_id: CHEBI:14860
alt_id: CHEBI:8314
def: "A peptide containing ten or more amino acid residues." []
synonym: "polipeptido" RELATED [ChEBI:]
synonym: "polypeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polypeptid" RELATED [ChEBI:]
synonym: "polypeptide" EXACT [UniProt:]
synonym: "Polypeptide" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O3R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16670
is_a: CHEBI:33839

[Term]
id: CHEBI:16541
name: protein polypeptide chain
alt_id: CHEBI:8526
def: "A naturally occurring polypeptide synthesized at the ribosome." []
synonym: "polypeptide chain" RELATED [ChEBI:]
synonym: "protein polypeptide chains" RELATED [ChEBI:]
synonym: "Protein" RELATED [KEGG COMPOUND:]
is_a: CHEBI:15841

[Term]
id: CHEBI:36080
name: protein
alt_id: CHEBI:13677
alt_id: CHEBI:14911
def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." []
synonym: "[protein]" RELATED [UniProt:]
synonym: "proteins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33695

[Term]
id: CHEBI:38560
name: simple protein
synonym: "simple proteins" RELATED [ChEBI:]
is_a: CHEBI:36080

[Term]
id: CHEBI:13850
name: apoprotein
def: "An apoprotein is a protein devoid of its characteristic prosthetic group or metal." []
synonym: "apoprotein" EXACT [UniProt:]
synonym: "apoprotein" EXACT IUPAC_NAME [IUPAC:]
synonym: "apoproteins" RELATED [ChEBI:]
is_a: CHEBI:38560

[Term]
id: CHEBI:2784
name: Apoferritin
is_a: CHEBI:13850

[Term]
id: CHEBI:2786
name: Apotransferrin
is_a: CHEBI:13850

[Term]
id: CHEBI:15697
name: apocytochrome c
alt_id: CHEBI:13849
alt_id: CHEBI:2782
is_a: CHEBI:13850

[Term]
id: CHEBI:39015
name: apolipoprotein
def: "Protein component on the surface of lipoprotein." []
synonym: "apolipoproteins" RELATED [ChEBI:]
is_a: CHEBI:13850

[Term]
id: CHEBI:6495
name: lipoprotein
def: "A clathrate complex consisting of a lipid enwrapped in a protein host without covalent binding in such a way that the complex has a hydrophilic outer surface consisting of all the protein and the polar ends of any phospholipids." []
synonym: "Lipoprotein" EXACT [KEGG COMPOUND:]
synonym: "lipoproteins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33837
is_a: CHEBI:39024

[Term]
id: CHEBI:39025
name: high-density lipoprotein
def: "A class of lipoproteins of small size (4-13 nm) and dense (greater than 1.063 g/ml) particles. They are synthesized in the liver without a lipid core, accumulate cholesterol esters from peripheral tissues and transport them to the liver for re-utilization or elimination from the body (the reverse cholesterol transport)." []
synonym: "HDL" RELATED [ChEBI:]
synonym: "high-density lipoproteins" RELATED [ChEBI:]
synonym: "alpha-lipoproteins" RELATED [ChEBI:]
is_a: CHEBI:6495

[Term]
id: CHEBI:39026
name: low-density lipoprotein
def: "A class of lipoproteins of small size (18-25 nm) and low density (1.019-1.063 g/ml) particles with a core composed mainly of cholesterol esters and smaller amounts of triglycerides. The surface monolayer consists mostly of phospholipids, a single copy of apolipoprotein B-100, and free cholesterol molecules. The main function of LDL is to transport cholesterol and cholesterol esters from the liver. Excessive levels are associated with cardiovascular disease." []
synonym: "low-density lipoproteins" RELATED [ChEBI:]
synonym: "beta-lipoproteins" RELATED [ChEBI:]
synonym: "LDL" RELATED [ChEBI:]
is_a: CHEBI:6495

[Term]
id: CHEBI:39027
name: very-low-density lipoprotein
def: "A class of lipoproteins of large size (30-80 nm), very low density (0.93-1.006 g/ml) particles with a core composed mainly of triglycerides and a surface monolayer of phospholipids and cholesterol into which are imbedded the apolipoproteins B, E, and C. VLDL facilitate the transport of endogenously made triglycerides to extrahepatic tissues." []
synonym: "VLDL" RELATED [ChEBI:]
synonym: "pre-beta-lipoproteins" RELATED [ChEBI:]
synonym: "very-low-density lipoproteins" RELATED [ChEBI:]
is_a: CHEBI:6495

[Term]
id: CHEBI:60151
name: oxidised LDL
def: "An oxidised form of low-density lipoprotein (LDL), regulated in vivo by a complex set of biochemical reactions and chiefly stimulated by the presence of necrotic cell debris and free radicals in the endothelium." []
synonym: "oxidized LDL" RELATED [ChEBI:]
synonym: "oxidised low-density lipoproteins" RELATED [ChEBI:]
synonym: "oxidized low-density lipoproteins" RELATED [ChEBI:]
synonym: "oxidised low-density lipoprotein" RELATED [ChEBI:]
synonym: "OxLDL" RELATED [ChEBI:]
synonym: "oxidized low-density lipoprotein" RELATED [ChEBI:]
is_a: CHEBI:6495

[Term]
id: CHEBI:15033
name: thioredoxin
synonym: "thioredoxins" RELATED [ChEBI:]
is_a: CHEBI:38560

[Term]
id: CHEBI:15967
name: thioredoxin dithiol
alt_id: CHEBI:9565
alt_id: CHEBI:15239
synonym: "Thioredoxin" RELATED [KEGG COMPOUND:]
synonym: "Reduced thioredoxin" RELATED [KEGG COMPOUND:]
synonym: "thioredoxin" RELATED [UniProt:]
synonym: "C6H9NO2S2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15033
is_a: CHEBI:17999

[Term]
id: CHEBI:18191
name: thioredoxin disulfide
alt_id: CHEBI:7845
alt_id: CHEBI:14726
alt_id: CHEBI:15240
synonym: "Thioredoxin disulfide" EXACT [KEGG COMPOUND:]
synonym: "Oxidized thioredoxin" RELATED [KEGG COMPOUND:]
synonym: "Thioredoxin sulfide" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO2S2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15033
is_a: CHEBI:16249

[Term]
id: CHEBI:48465
name: glutaredoxin
is_a: CHEBI:38560

[Term]
id: CHEBI:48466
name: glutaredoxin disulfide
alt_id: CHEBI:7839
alt_id: CHEBI:14325
is_a: CHEBI:16249
is_a: CHEBI:48465

[Term]
id: CHEBI:48464
name: glutaredoxin dithiol
alt_id: CHEBI:14324
alt_id: CHEBI:8795
is_a: CHEBI:48465
is_a: CHEBI:17999

[Term]
id: CHEBI:17999
name: protein dithiol
alt_id: CHEBI:14942
alt_id: CHEBI:14953
alt_id: CHEBI:8566
synonym: "[protein]-dithiol" RELATED [UniProt:]
synonym: "protein dithiols" RELATED [ChEBI:]
synonym: "Protein dithiol" EXACT [KEGG COMPOUND:]
synonym: "C7H11N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36080

[Term]
id: CHEBI:5932
name: insulin dithiol
is_a: CHEBI:17999

[Term]
id: CHEBI:16249
name: protein disulfide
alt_id: CHEBI:14941
alt_id: CHEBI:8565
alt_id: CHEBI:14952
synonym: "[protein]-disulfide" RELATED [UniProt:]
synonym: "Protein disulfide" EXACT [KEGG COMPOUND:]
synonym: "protein disulfides" RELATED [ChEBI:]
synonym: "C7H9N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36080

[Term]
id: CHEBI:5931
name: insulin
is_a: CHEBI:16249

[Term]
id: CHEBI:15358
name: histone
alt_id: CHEBI:14402
alt_id: CHEBI:5734
synonym: "[histone]" RELATED [UniProt:]
synonym: "Histone" EXACT [KEGG COMPOUND:]
is_a: CHEBI:36080

[Term]
id: CHEBI:13534
name: acyl-carrier protein
synonym: "ACP" RELATED [ChEBI:]
synonym: "[acyl-carrier protein]" RELATED [UniProt:]
is_a: CHEBI:36080

[Term]
id: CHEBI:18359
name: holo-[acyl-carrier protein]
alt_id: CHEBI:2458
alt_id: CHEBI:14405
synonym: "Acyl-carrier protein" RELATED [KEGG COMPOUND:]
synonym: "ACP" RELATED [KEGG COMPOUND:]
synonym: "[Acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "holo-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13534

[Term]
id: CHEBI:16139
name: apo-[acyl-carrier protein]
alt_id: CHEBI:13845
alt_id: CHEBI:2776
synonym: "Apo-[acyl-carrier-protein]" RELATED [KEGG COMPOUND:]
synonym: "apo-[acyl-carrier protein]" EXACT [UniProt:]
is_a: CHEBI:13534

[Term]
id: CHEBI:16018
name: acyl-[acyl-carrier protein]
alt_id: CHEBI:13728
alt_id: CHEBI:2457
synonym: "acyl-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "Acyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "Long-chain-acyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "C3H4OSR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13534

[Term]
id: CHEBI:16759
name: lauroyl-[acyl-carrier protein]
alt_id: CHEBI:14189
alt_id: CHEBI:4677
alt_id: CHEBI:6394
synonym: "dodecanoyl-[acyl-carrier protein]" RELATED [UniProt:]
synonym: "Dodecanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "Dodecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "Lauroyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C12H23OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:17330
name: carboxyacetyl-[acyl-carrier protein]
alt_id: CHEBI:14566
alt_id: CHEBI:6662
synonym: "Malonyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "C3H3O3SR" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:50651
name: myristoyl-[acyl-carrier protein]
alt_id: CHEBI:7059
alt_id: CHEBI:9476
synonym: "Tetradecanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "Tetradecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "C14H27OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:5697
name: palmitoyl-[acyl-carrier protein]
synonym: "Hexadecanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "Hexadecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "C16H31OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:7725
name: octanoyl-[acyl-carrier protein]
synonym: "Octanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "Octanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C8H15OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:4349
name: decanoyl-[acyl-carrier protein]
synonym: "Decanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "Decanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "C10H19OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:58107
name: carboxylatoacetyl-[acyl-carrier protein]
synonym: "C3H2O3SR" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:2393
name: acetoacetyl-[acp]
def: "An acyl-[acyl-carrier protein] where the acyl group is specified as acetoacetyl." []
synonym: "acetoacetyl-[acyl-carrier protein]" RELATED [UniProt:]
synonym: "Acetoacetyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "Acetoacetyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "C4H5O2SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:1639
name: 3-oxopalmitoyl-[acyl-carrier protein]
def: "An acyl-[acyl-carrier protein] where the acyl group is specified as 3-oxopamitoyl." []
synonym: "3-Oxohexadecanoyl-[acp]" RELATED [KEGG COMPOUND:]
synonym: "3-Oxohexadecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:16018

[Term]
id: CHEBI:60425
name: amyloid fibril
def: "Insoluble fibrous protein aggregates exhibiting beta sheet structure." []
is_a: CHEBI:36080

[Term]
id: CHEBI:33837
name: conjugated protein
def: "Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion." []
synonym: "complex protein" RELATED [COMe:]
synonym: "conjugated proteins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36080

[Term]
id: CHEBI:35134
name: metalloprotein
synonym: "metalloprotein" EXACT [COMe:]
synonym: "metalloproteine" RELATED [ChEBI:]
synonym: "metalloproteins" RELATED [ChEBI:]
is_a: CHEBI:33837

[Term]
id: CHEBI:35136
name: iron protein
synonym: "iron-containing proteins" RELATED [ChEBI:]
synonym: "iron protein" EXACT [COMe:]
synonym: "iron proteins" RELATED [ChEBI:]
is_a: CHEBI:35134

[Term]
id: CHEBI:35135
name: iron-sulfur protein
def: "A protein in which iron is coordinated with cysteine sulfur and also with inorganic sulfur." []
synonym: "Fe-S protein" RELATED [ChEBI:]
synonym: "Fe-S proteins" RELATED [ChEBI:]
synonym: "iron-sulphur protein" RELATED [COMe:]
synonym: "iron-sulfur proteins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35136

[Term]
id: CHEBI:5017
name: ferredoxin
def: "A protein containing more than one iron and acid-labile sulfur, that displays electron-transfer activity but not classical enzyme function." []
synonym: "ferredoxin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ferredoxin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35135

[Term]
id: CHEBI:17908
name: oxidized ferredoxin
alt_id: CHEBI:14717
alt_id: CHEBI:7836
synonym: "oxidised ferredoxin" RELATED [ChEBI:]
synonym: "Oxidized ferredoxin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:5017

[Term]
id: CHEBI:16341
name: oxidized adrenodoxin
alt_id: CHEBI:14714
alt_id: CHEBI:7832
is_a: CHEBI:48962
is_a: CHEBI:17908

[Term]
id: CHEBI:17673
name: oxidized putidaredoxin
alt_id: CHEBI:14724
alt_id: CHEBI:7843
is_a: CHEBI:17644
is_a: CHEBI:17908

[Term]
id: CHEBI:17513
name: reduced ferredoxin
alt_id: CHEBI:8792
alt_id: CHEBI:15024
synonym: "Reduced ferredoxin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:5017

[Term]
id: CHEBI:16906
name: reduced adrenodoxin
alt_id: CHEBI:8786
alt_id: CHEBI:15019
synonym: "Reduced adrenal ferredoxin" RELATED [KEGG COMPOUND:]
synonym: "reduced adrenal ferredoxin" RELATED [UniProt:]
is_a: CHEBI:48962
is_a: CHEBI:17513

[Term]
id: CHEBI:14971
name: reduced putidaredoxin
is_a: CHEBI:17644
is_a: CHEBI:17513

[Term]
id: CHEBI:1176
name: Fe2S2 ferredoxin
def: "A ferredoxin compound having a [Fe2S2] cluster as the active centre, where the iron atoms are tetrahedrally coordinated both by inorganic sulfur atoms and by sulfurs provided by four conserved cysteine (Cys) residues." []
synonym: "2-Iron ferredoxin" RELATED [KEGG COMPOUND:]
is_a: CHEBI:5017

[Term]
id: CHEBI:48961
name: adrenodoxin-type ferredoxin
is_a: CHEBI:1176

[Term]
id: CHEBI:17644
name: putidaredoxin
alt_id: CHEBI:8649
is_a: CHEBI:48961

[Term]
id: CHEBI:48962
name: adrenodoxin
is_a: CHEBI:48961

[Term]
id: CHEBI:35137
name: hemoprotein
def: "Conjugated proteins containing heme as the prosthetic group." []
synonym: "heme protein" RELATED [ChEBI:]
synonym: "haem protein" RELATED [COMe:]
synonym: "haemoprotein" RELATED [ChEBI:]
synonym: "Haemprotein" RELATED [ChEBI:]
synonym: "Haemoprotein" RELATED [ChEBI:]
synonym: "hemoproteins" RELATED [ChEBI:]
synonym: "hemeproteins" RELATED [IUBMB:]
synonym: "hemoprotein" EXACT [ChEBI:]
is_a: CHEBI:35136

[Term]
id: CHEBI:4056
name: cytochrome
def: "A cytochrome is a hemoprotein whose characteristic mode of action involves transfer of reducing equivalents associated with a reversible change in oxidation state of the prosthetic group. Formally, this redox change involves a single-electron, reversible equilibrium between the Fe(II) and Fe(III) states of the central iron atom." []
synonym: "cytochromes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytochrome" EXACT [KEGG COMPOUND:]
synonym: "cytochrome" EXACT [COMe:]
synonym: "cytochromes" RELATED [ChEBI:]
is_a: CHEBI:35137

[Term]
id: CHEBI:38551
name: cytochrome b
synonym: "cytochrome b" EXACT [COMe:]
synonym: "b-type cytochrome" RELATED [ChEBI:]
is_a: CHEBI:4056

[Term]
id: CHEBI:38550
name: cytochrome b1
is_a: CHEBI:38551

[Term]
id: CHEBI:16762
name: ferrocytochrome b1
alt_id: CHEBI:5036
alt_id: CHEBI:14250
synonym: "Ferrocytochrome b1" EXACT [KEGG COMPOUND:]
synonym: "ferrocytochrome b1" EXACT [UniProt:]
is_a: CHEBI:38550
is_a: CHEBI:5034

[Term]
id: CHEBI:16748
name: ferricytochrome b1
alt_id: CHEBI:14244
alt_id: CHEBI:14237
alt_id: CHEBI:5024
synonym: "Ferricytochrome b1" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38550
is_a: CHEBI:5022

[Term]
id: CHEBI:38553
name: cytochrome b5
synonym: "cytochrome b5" EXACT [UniProt:]
is_a: CHEBI:38551

[Term]
id: CHEBI:18097
name: ferricytochrome b5
alt_id: CHEBI:14238
alt_id: CHEBI:14243
alt_id: CHEBI:5025
synonym: "Ferricytochrome b5" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38553
is_a: CHEBI:5022

[Term]
id: CHEBI:16518
name: ferrocytochrome b5
alt_id: CHEBI:5037
alt_id: CHEBI:14251
synonym: "Ferrocytochrome b5" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38553
is_a: CHEBI:5034

[Term]
id: CHEBI:38555
name: cytochrome b-561
synonym: "cytochrome b561" RELATED [ChEBI:]
is_a: CHEBI:38551

[Term]
id: CHEBI:16078
name: ferricytochrome b-561
alt_id: CHEBI:14236
alt_id: CHEBI:5023
synonym: "ferricytochrome b561" RELATED [ChEBI:]
synonym: "ferricytochrome b-561" EXACT [UniProt:]
synonym: "Ferricytochrome b-561" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38555
is_a: CHEBI:5022

[Term]
id: CHEBI:15910
name: ferrocytochrome b-561
alt_id: CHEBI:5035
alt_id: CHEBI:14249
synonym: "ferrocytochrome b561" RELATED [ChEBI:]
synonym: "Ferrocytochrome b-561" EXACT [KEGG COMPOUND:]
synonym: "ferrocytochrome b-561" EXACT [UniProt:]
is_a: CHEBI:38555
is_a: CHEBI:5034

[Term]
id: CHEBI:5034
name: ferrocytochrome b
synonym: "Ferrocytochrome b" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38551
is_a: CHEBI:15983

[Term]
id: CHEBI:5022
name: ferricytochrome b
synonym: "Ferricytochrome b" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38551
is_a: CHEBI:15719

[Term]
id: CHEBI:15719
name: ferricytochrome
alt_id: CHEBI:14235
alt_id: CHEBI:5021
def: "Any cytochrome containing a ferriheme." []
synonym: "ferricytochrome" EXACT [UniProt:]
synonym: "Ferricytochrome" EXACT [KEGG COMPOUND:]
is_a: CHEBI:4056

[Term]
id: CHEBI:15983
name: ferrocytochrome
alt_id: CHEBI:14248
alt_id: CHEBI:5033
def: "Any cytochrome containing a ferroheme." []
synonym: "ferrocytochrome" EXACT [UniProt:]
synonym: "Ferrocytochrome" EXACT [KEGG COMPOUND:]
is_a: CHEBI:4056

[Term]
id: CHEBI:16928
name: ferrocytochrome c
alt_id: CHEBI:14256
alt_id: CHEBI:14253
alt_id: CHEBI:8789
alt_id: CHEBI:5038
synonym: "Reduced cytochrome c" RELATED [KEGG COMPOUND:]
synonym: "Ferrocytochrome c" EXACT [KEGG COMPOUND:]
is_a: CHEBI:18070
is_a: CHEBI:15983

[Term]
id: CHEBI:16707
name: ferrocytochrome c2
alt_id: CHEBI:14254
alt_id: CHEBI:5041
synonym: "ferrocytochrome c2" EXACT [UniProt:]
synonym: "Ferrocytochrome c2" EXACT [KEGG COMPOUND:]
is_a: CHEBI:16928
is_a: CHEBI:38557

[Term]
id: CHEBI:17714
name: ferrocytochrome c3
alt_id: CHEBI:14255
alt_id: CHEBI:8790
alt_id: CHEBI:5042
synonym: "ferrocytochrome c3" EXACT [UniProt:]
synonym: "Reduced cytochrome c3" RELATED [KEGG COMPOUND:]
synonym: "Ferrocytochrome c3" EXACT [KEGG COMPOUND:]
is_a: CHEBI:16928
is_a: CHEBI:4069

[Term]
id: CHEBI:5039
name: ferrocytochrome c-552.5
synonym: "Ferrocytochrome c-552.5" EXACT [KEGG COMPOUND:]
is_a: CHEBI:16928
is_a: CHEBI:38558

[Term]
id: CHEBI:15856
name: ferrocytochrome c-553
alt_id: CHEBI:14252
alt_id: CHEBI:5040
synonym: "ferrocytochrome c-553" EXACT [UniProt:]
synonym: "Ferrocytochrome c-553" EXACT [KEGG COMPOUND:]
is_a: CHEBI:4066
is_a: CHEBI:16928

[Term]
id: CHEBI:18070
name: cytochrome c
alt_id: CHEBI:5745
alt_id: CHEBI:14407
alt_id: CHEBI:4062
alt_id: CHEBI:38552
synonym: "Holocytochrome c" RELATED [KEGG COMPOUND:]
synonym: "holocytochrome c" RELATED [UniProt:]
synonym: "Cytochrome C" EXACT [KEGG COMPOUND:]
synonym: "c-type cytochrome" RELATED [ChEBI:]
is_a: CHEBI:4056

[Term]
id: CHEBI:15991
name: ferricytochrome c
alt_id: CHEBI:14245
alt_id: CHEBI:14240
alt_id: CHEBI:5026
synonym: "Ferricytochrome c" EXACT [KEGG COMPOUND:]
is_a: CHEBI:18070

[Term]
id: CHEBI:5027
name: ferricytochrome c-552.5
synonym: "Ferricytochrome c-552.5" EXACT [KEGG COMPOUND:]
is_a: CHEBI:38558
is_a: CHEBI:15991

[Term]
id: CHEBI:16448
name: ferricytochrome c2
alt_id: CHEBI:14241
alt_id: CHEBI:5029
synonym: "ferricytochrome c2" EXACT [UniProt:]
synonym: "Ferricytochrome c2" EXACT [KEGG COMPOUND:]
is_a: CHEBI:15991
is_a: CHEBI:38557

[Term]
id: CHEBI:15691
name: ferricytochrome c3
alt_id: CHEBI:5030
alt_id: CHEBI:14242
is_a: CHEBI:15991
is_a: CHEBI:4069

[Term]
id: CHEBI:16951
name: ferricytochrome c-553
alt_id: CHEBI:14239
alt_id: CHEBI:5028
synonym: "ferricytochrome c-553" EXACT [UniProt:]
synonym: "Ferricytochrome c-553" EXACT [KEGG COMPOUND:]
is_a: CHEBI:15991
is_a: CHEBI:4066

[Term]
id: CHEBI:38558
name: cytochrome c-552.5
is_a: CHEBI:18070

[Term]
id: CHEBI:4066
name: cytochrome c-553
is_a: CHEBI:18070

[Term]
id: CHEBI:4069
name: cytochrome c3
synonym: "Cytochrome c3" EXACT [KEGG COMPOUND:]
synonym: "cytochrome c3" EXACT [UniProt:]
synonym: "tetrahaem cytochrome c3" RELATED [COMe:]
is_a: CHEBI:18070

[Term]
id: CHEBI:38557
name: cytochrome c2
is_a: CHEBI:18070

[Term]
id: CHEBI:4067
name: cytochrome c1
synonym: "Cytochrome c1" EXACT [KEGG COMPOUND:]
is_a: CHEBI:18070

[Term]
id: CHEBI:38556
name: cytochrome f
synonym: "cytochrome f" EXACT [COMe:]
is_a: CHEBI:18070

[Term]
id: CHEBI:5386
name: globin
synonym: "pentacoordinate globin" RELATED [COMe:]
synonym: "globins" RELATED [ChEBI:]
synonym: "Globin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35137

[Term]
id: CHEBI:35143
name: hemoglobin
synonym: "hemoglobin" EXACT [ChEBI:]
synonym: "haemoglobin" RELATED [ChEBI:]
synonym: "vertebrate haemoglobin" RELATED [COMe:]
is_a: CHEBI:5386

[Term]
id: CHEBI:7861
name: oxyhemoglobin
synonym: "Oxyhemoglobin" EXACT [KEGG COMPOUND:]
synonym: "oxyhaemoglobin" RELATED [ChEBI:]
is_a: CHEBI:35143

[Term]
id: CHEBI:5656
name: deoxyhemoglobin
synonym: "Hemoglobin" RELATED [KEGG COMPOUND:]
synonym: "deoxyhemoglobin" EXACT [ChemIDplus:]
synonym: "deoxyhaemoglobin" RELATED [ChEBI:]
is_a: CHEBI:35143

[Term]
id: CHEBI:35144
name: leghemoglobin
def: "Any of the family of hemoglobin-like proteins first identified in root nodules of leguminous plants." []
synonym: "leghemoglobin" EXACT [ChEBI:]
synonym: "symbiotic plant globin" RELATED [COMe:]
synonym: "leghaemoglobin" RELATED [ChEBI:]
is_a: CHEBI:5386

[Term]
id: CHEBI:17423
name: ferrileghemoglobin
alt_id: CHEBI:14247
alt_id: CHEBI:5031
synonym: "ferric leghaemoglobin" RELATED [ChEBI:]
synonym: "ferric leghemoglobin" RELATED [ChEBI:]
synonym: "ferrileghemoglobin" EXACT [UniProt:]
synonym: "Ferrileghemoglobin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35144

[Term]
id: CHEBI:17373
name: ferroleghemoglobin
alt_id: CHEBI:14258
alt_id: CHEBI:5043
synonym: "ferrous leghaemoglobin" RELATED [ChEBI:]
synonym: "ferrous leghemoglobin" RELATED [ChEBI:]
synonym: "ferroleghemoglobin" EXACT [UniProt:]
synonym: "Ferroleghemoglobin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35144

[Term]
id: CHEBI:7044
name: myoglobin
synonym: "vertebrate myoglobin" RELATED [COMe:]
synonym: "Myoglobin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:5386

[Term]
id: CHEBI:36074
name: heme-thiolate protein
synonym: "heme-thiolate proteins" RELATED [IUBMB:]
synonym: "haem-thiolate protein" RELATED [COMe:]
is_a: CHEBI:35137

[Term]
id: CHEBI:38559
name: cytochrome P450
synonym: "cytochrome P450" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYP" RELATED [ChEBI:]
synonym: "cytochrome P-450" RELATED [UniProt:]
synonym: "P450 protein" RELATED [COMe:]
is_a: CHEBI:36074

[Term]
id: CHEBI:4057
name: oxidized cytochrome P450
is_a: CHEBI:38559

[Term]
id: CHEBI:4058
name: reduced cytochrome P450
is_a: CHEBI:38559

[Term]
id: CHEBI:49111
name: molybdenum protein
synonym: "molybdenum proteins" RELATED [ChEBI:]
synonym: "molybdenum protein" EXACT [COMe:]
is_a: CHEBI:35134

[Term]
id: CHEBI:49112
name: molybdenum-pyranopterin protein
synonym: "molybdenum-pyranopterin proteins" RELATED [ChEBI:]
synonym: "molybdenum-pyranopterin protein" EXACT [COMe:]
is_a: CHEBI:49111
is_a: CHEBI:49113

[Term]
id: CHEBI:49121
name: molybdenum-bis(pyranopterin) protein
synonym: "molybdenum-bis(pyranopterin) proteins" RELATED [ChEBI:]
is_a: CHEBI:49116
is_a: CHEBI:49111

[Term]
id: CHEBI:49119
name: molybdenum formate dehydrogenase
is_a: CHEBI:49120
is_a: CHEBI:49121

[Term]
id: CHEBI:49123
name: dimethyl sulfoxide reductase
is_a: CHEBI:49121

[Term]
id: CHEBI:49116
name: metal-bis(pyranopterin) protein
synonym: "metal-bis(pyranopterin) proteins" RELATED [ChEBI:]
synonym: "metal-bis-pyranopterin protein" RELATED [COMe:]
is_a: CHEBI:49115
is_a: CHEBI:35134

[Term]
id: CHEBI:49117
name: tungsten-bis(pyranopterin) protein
synonym: "tungsten-bis-pyranopterin protein" RELATED [COMe:]
synonym: "tungsten-bis(pyranopterin) proteins" RELATED [ChEBI:]
is_a: CHEBI:49116

[Term]
id: CHEBI:49122
name: tungsten formate dehydrogenase
is_a: CHEBI:49120
is_a: CHEBI:49117

[Term]
id: CHEBI:49120
name: formate dehydrogenase
is_a: CHEBI:49116

[Term]
id: CHEBI:49113
name: metal-pyranopterin protein
synonym: "metal-pyranopterin proteins" RELATED [ChEBI:]
synonym: "metal-pyranopterin protein" EXACT [COMe:]
is_a: CHEBI:49115
is_a: CHEBI:35134

[Term]
id: CHEBI:36072
name: organic prosthetic-group protein
synonym: "organic prosthetic group proteins" RELATED [ChEBI:]
synonym: "organic prosthetic group protein" RELATED [COMe:]
is_a: CHEBI:33837

[Term]
id: CHEBI:5086
name: flavoprotein
def: "A flavin tightly bound or covalently attached to a protein chain, commonly through the 8-methyl carbon atom." []
synonym: "flavoproteins" EXACT IUPAC_NAME [IUPAC:]
synonym: "flavoprotein" EXACT [UniProt:]
synonym: "Flavoprotein" EXACT [KEGG COMPOUND:]
is_a: CHEBI:36072

[Term]
id: CHEBI:49114
name: pterin protein
synonym: "pterin proteins" RELATED [ChEBI:]
synonym: "pterin protein" EXACT [COMe:]
is_a: CHEBI:36072

[Term]
id: CHEBI:49115
name: pyranopterin protein
synonym: "pyranopterin protein" EXACT [COMe:]
synonym: "pyranopterin proteins" RELATED [ChEBI:]
is_a: CHEBI:49114

[Term]
id: CHEBI:16194
name: dihydrolipoylprotein
alt_id: CHEBI:14155
alt_id: CHEBI:4570
synonym: "Dihydrolipoylprotein" EXACT [KEGG COMPOUND:]
synonym: "C8H15OS2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36072

[Term]
id: CHEBI:15804
name: lipoylprotein
alt_id: CHEBI:6500
alt_id: CHEBI:14523
synonym: "Lipoylprotein" EXACT [KEGG COMPOUND:]
synonym: "C12H18N2O4S2R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36072

[Term]
id: CHEBI:16882
name: S(8)-aminomethyldihydrolipoylprotein
alt_id: CHEBI:8951
alt_id: CHEBI:12744
synonym: "S-Aminomethyldihydrolipoylprotein" RELATED [KEGG COMPOUND:]
synonym: "C9H18NOS2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36072

[Term]
id: CHEBI:17089
name: glycoprotein
alt_id: CHEBI:5481
alt_id: CHEBI:14349
alt_id: CHEBI:5493
def: "A compound in which a carbohydrate component is covalently bound to a protein component." []
synonym: "Glykoproteine" RELATED [ChEBI:]
synonym: "glycoproteine" RELATED [ChEBI:]
synonym: "glicoproteinas" RELATED [ChEBI:]
synonym: "glicoproteina" RELATED [ChEBI:]
synonym: "glycoproteines" RELATED [ChEBI:]
synonym: "glycoproteins" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glykoprotein" RELATED [ChEBI:]
synonym: "Glycoprotein" EXACT [KEGG COMPOUND:]
synonym: "[glycoprotein]" RELATED [UniProt:]
is_a: CHEBI:33837
is_a: CHEBI:63299

[Term]
id: CHEBI:37396
name: proteoglycan
alt_id: CHEBI:8582
alt_id: CHEBI:26351
def: "A glycoprotein in which the carbohydrate units are polysaccharides that contain amino sugars. The protein is glycosylated by one or more (up to about 100) glycosaminoglycans." []
synonym: "proteoglycans" EXACT IUPAC_NAME [IUPAC:]
synonym: "Proteoglycan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:17089
is_a: CHEBI:18154

[Term]
id: CHEBI:26349
name: proteochondroitin sulfate
is_a: CHEBI:37396
is_a: CHEBI:35722

[Term]
id: CHEBI:24499
name: heparan sulfate proteoglycan
is_a: CHEBI:37396
is_a: CHEBI:37944

[Term]
id: CHEBI:24171
name: galactosylproteoglycan
synonym: "galactosylproteoglycans" RELATED [ChEBI:]
is_a: CHEBI:37396

[Term]
id: CHEBI:16936
name: 3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein
alt_id: CHEBI:22804
alt_id: CHEBI:11748
alt_id: CHEBI:1678
is_a: CHEBI:24171

[Term]
id: CHEBI:24161
name: galactosaminylproteoglycan
is_a: CHEBI:24171

[Term]
id: CHEBI:21020
name: D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan
is_a: CHEBI:24161

[Term]
id: CHEBI:21511
name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan
is_a: CHEBI:24161

[Term]
id: CHEBI:21510
name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosylproteoglycan
is_a: CHEBI:24171

[Term]
id: CHEBI:59522
name: N-glycoprotein
def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a nitrogen from asparagine or arginine side-chains." []
synonym: "N-linked glycoproteins" RELATED [ChEBI:]
synonym: "N-linked glycoprotein" RELATED [ChEBI:]
synonym: "N-glycoproteins" RELATED [ChEBI:]
is_a: CHEBI:17089

[Term]
id: CHEBI:59523
name: O-glycoprotein
def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a hydroxyl oxygen from serine, threonine, hydroxylysine or hydroxyproline side-chains." []
synonym: "O-linked glycoproteins" RELATED [ChEBI:]
synonym: "O-glycoproteins" RELATED [ChEBI:]
synonym: "O-linked glycoprotein" RELATED [ChEBI:]
is_a: CHEBI:17089

[Term]
id: CHEBI:7542
name: neurotensin
def: "A polypeptide that has formula C78H121N21O20." []
synonym: "Glp-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-L-prolyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparaginyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "<Glu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH" RELATED [IUPAC:]
synonym: "Neurotensin" EXACT [KEGG COMPOUND:]
synonym: "C78H121N21O20" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCJGZPGTCUMMOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:337298
name: abarelix
def: "A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence." []
synonym: "abarelix" RELATED INN [KEGG DRUG:]
synonym: "N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N(6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H95ClN14O14" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIWRTTMUVOZGPW-HSPKUQOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:59173
name: bivalirudin
def: "A synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant." []
synonym: "bivalirudinum" RELATED [ChEBI:]
synonym: "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid" RELATED [DrugBank:]
synonym: "D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bivalirudin" RELATED INN [ChemIDplus:]
synonym: "bivalirudine" RELATED [ChEBI:]
synonym: "bivalirudina" RELATED [ChEBI:]
synonym: "C98H138N24O33" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIRCOABEOLEUMC-GEJPAHFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:59297
name: benzylpenicilloyl polylysine
def: "Poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy." []
synonym: "benzylpenicilloyl-polylysine" RELATED [ChEBI:]
synonym: "penicilloyl polylysine" RELATED [ChemIDplus:]
synonym: "Penicilloyl-polylysine" RELATED [ChEBI:]
synonym: "benzylpenicilloyl G polylysine" RELATED [ChEBI:]
synonym: "C28H46N6O8S" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMPVZRLKKKXMKQ-SGDOCVTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48875
is_a: CHEBI:53521
is_a: CHEBI:22475
is_a: CHEBI:15841

[Term]
id: CHEBI:3901
name: cosyntropin
def: "A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency." []
synonym: "corticotropin-(1-24)" RELATED [ChemIDplus:]
synonym: "ATCH (1-24)" RELATED [ChEBI:]
synonym: "SYSMEHFRWGKPVGKKRRPVKVYP" RELATED [DrugBank:]
synonym: "SerTyrSerMetGluHisPheArgTrpGlyLysProValGlyLysLysArgArgProValLysValTyrPro" RELATED [ChEBI:]
synonym: "corticotropin-(1-24) tetracosapeptide" RELATED [ChEBI:]
synonym: "Cosyntropin" EXACT [KEGG COMPOUND:]
synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyline" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta(1-24)-corticotrophin" RELATED [ChEBI:]
synonym: "adrenocorticotropic hormone 1-24" RELATED [ChemIDplus:]
synonym: "alpha(1-24)-corticotrophin" RELATED [ChEBI:]
synonym: "tetracosactide" RELATED INN [ChemIDplus:]
synonym: "C136H210N40O31S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOEFCCMDUURGSE-SQKVDDBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:608828
name: enfuvirtide
def: "A synthetic 36-amino acid peptide consisting of  N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes." []
synonym: "AcTyrThrSerLeuIleHisSerLeuIleGluGluSerGlnAsnGlnGlnGluLysAsnGluGlnGluLeuLeuGluLeuAspLysTrpAlaSerLeuTrpAsnTrpPheNH2" RELATED [ChEBI:]
synonym: "pentafuside" RELATED [ChemIDplus:]
synonym: "Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2" RELATED [ChEBI:]
synonym: "T 20" RELATED [ChemIDplus:]
synonym: "N-acetyl-L-tyrosyl-L-threonyl-L-seryl-L-leucyl-L-isoleucyl-L-histidyl-L-seryl-L-leucyl-L-isoleucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-seryl-L-glutaminyl-L-asparaginyl-L-glutaminyl-L-glutaminyl-L-alpha-glutamyl-L-lysyl-L-asparaginyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-leucyl-L-leucyl-L-alpha-glutamyl-L-leucyl-L-alpha-aspartyl-L-lysyl-L-tryptophyl-L-alanyl-L-seryl-L-leucyl-L-tryptophyl-L-asparaginyl-L-tryptophyl-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "enfuvirtide" EXACT [ChEMBL:]
synonym: "C204H301N51O64" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEASPLKKXBYDKL-FXEVSJAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:60216
name: DKATIGFEVQEE
def: "A polypeptide that has formula C59H92N14O23." []
synonym: "aspartyllysylalanylthreonylisoleucylglycylphenylalanylglutamylvalylglutaminylglutamylglutamic acid" RELATED [ChEBI:]
synonym: "aspartyl-lysyl-alanyl-threonyl-isoleucyl-glycyl-phenylalanyl-glutamyl-valyl-glutaminyl-glutamylglutamic acid" RELATED [ChEBI:]
synonym: "L-alpha-aspartyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "non-lipoated PDC-E2 173-184 peptide" RELATED [ChEBI:]
synonym: "PDC peptide" RELATED [ChEBI:]
synonym: "N(6)-alpha-aspartyllysylalanylthreonylisoleucylglycylphenylalanyl-alpha-glutamylvalylglutaminyl-alpha-glutamylglutamic acid" RELATED [ChEBI:]
synonym: "Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu" RELATED [ChEBI:]
synonym: "C59H92N14O23" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H92N14O23/c1-7-29(4)47(72-58(94)48(31(6)74)73-49(85)30(5)64-51(87)34(15-11-12-24-60)66-50(86)33(61)26-45(83)84)56(92)63-27-41(76)65-39(25-32-13-9-8-10-14-32)55(91)68-37(18-22-43(79)80)54(90)71-46(28(2)3)57(93)69-35(16-20-40(62)75)52(88)67-36(17-21-42(77)78)53(89)70-38(59(95)96)19-23-44(81)82/h8-10,13-14,28-31,33-39,46-48,74H,7,11-12,15-27,60-61H2,1-6H3,(H2,62,75)(H,63,92)(H,64,87)(H,65,76)(H,66,86)(H,67,88)(H,68,91)(H,69,93)(H,70,89)(H,71,90)(H,72,94)(H,73,85)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)/t29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,46-,47-,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJKCVENKNGEHDG-JMVBDRBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15841

[Term]
id: CHEBI:2379
name: acebutolol
def: "An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol." []
synonym: "Acebutolol" EXACT [KEGG COMPOUND:]
synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide" RELATED [ChemIDplus:]
synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetobutolol" RELATED INN [ChemIDplus:]
synonym: "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide" RELATED [NIST Chemistry WebBook:]
synonym: "acebutolol" RELATED INN [ChemIDplus:]
synonym: "(+-)-acebutolol" RELATED [ChemIDplus:]
synonym: "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide" RELATED [NIST Chemistry WebBook:]
synonym: "acebutololum" RELATED INN [ChEBI:]
synonym: "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone" RELATED [ChemIDplus:]
synonym: "C18H28N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:35533
relationship: is_conjugate_base_of CHEBI:62101
is_a: CHEBI:50995
is_a: CHEBI:37622
is_a: CHEBI:25698

[Term]
id: CHEBI:55474
name: N-acyl-L-homoserine lactone
def: "A carboxamide consisting of L-homoserine lactone having an unspecified N-acyl substituent." []
synonym: "AHLs" RELATED [ChEBI:]
synonym: "N-AHLs" RELATED [ChEBI:]
synonym: "N-AHL" RELATED [ChEBI:]
synonym: "N-acyl-S-homoserine lactone" RELATED [ChEBI:]
synonym: "AHL" RELATED [ChEBI:]
synonym: "N-acyl-S-homoserine lactones" RELATED [ChEBI:]
synonym: "N-acyl-L-homoserine lactones" RELATED [ChEBI:]
synonym: "(3S)-3-alkanamido-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO3R" RELATED FORMULA [ChEBI:]
synonym: "[*]C(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:29643
name: N-butyryl-L-homoserine lactone
def: "An N-acyl-L-homoserine lactone having butyryl as the acyl substituent." []
synonym: "N-Butyryl-L-homoserine lactone" EXACT [KEGG COMPOUND:]
synonym: "N-Butyrylhomoserine lactone" RELATED [LIPID MAPS:]
synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFFNZZXXTGXBOG-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55474

[Term]
id: CHEBI:55555
name: N-dodecanoyl-L-homoserine lactone
def: "An N-acyl-L-homoserine lactone having dodecanoyl as the acyl substituent." []
synonym: "N-lauroyl-S-homoserine lactone" RELATED [ChEBI:]
synonym: "N-lauroyl-L-homoserine lactone" RELATED [ChEBI:]
synonym: "C12-HSL" RELATED [ChEBI:]
synonym: "N-dodecanoyl-S-homoserine lactone" RELATED [ChEBI:]
synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WILLZMOKUUPJSL-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55474

[Term]
id: CHEBI:44534
name: N-(3-oxododecanoyl)-L-homoserine lactone
def: "An N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent." []
synonym: "N-(3-ketododecanoyl)-L-homoserine lactone" RELATED [ChEBI:]
synonym: "3-oxo-C12-AHL" RELATED [ChEBI:]
synonym: "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-C12-HSL" RELATED [ChEBI:]
synonym: "C16H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHSRRHGYXQCRPU-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29639
is_a: CHEBI:55474

[Term]
id: CHEBI:63226
name: N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone
def: "An N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent." []
synonym: "7,9-dioxo-9-{[(3S)-2-oxotetrahydrofuran-3-yl]amino}nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19NO6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19NO6/c15-9(4-2-1-3-5-12(17)18)8-11(16)14-10-6-7-20-13(10)19/h10H,1-8H2,(H,14,16)(H,17,18)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCDYSQBTCXVLFR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55474
is_a: CHEBI:35735

[Term]
id: CHEBI:29639
name: N-(3-oxododecanoyl)homoserine lactone
def: "A carboxamide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid." []
synonym: "N-(3-Oxododecanoyl)homoserine lactone" EXACT [KEGG COMPOUND:]
synonym: "3-oxo-N-(2-oxotetrahydrofuran-3-yl)dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide" RELATED [ChemIDplus:]
synonym: "PA Autoinducer" RELATED [ChemIDplus:]
synonym: "N-(3-ketododecanoyl)homoserine lactone" RELATED [ChEBI:]
synonym: "Pseudomonas aeruginosa autoinducer" RELATED [ChemIDplus:]
synonym: "3-oxo-C12-AHL" RELATED [ChEBI:]
synonym: "3-oxo-C12-HSL" RELATED [ChEBI:]
synonym: "N-(3-oxododecanoyl)homoserine lactone" EXACT [UniProt:]
synonym: "C16H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHSRRHGYXQCRPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:56080
name: N-(3-oxododecanoyl)-D-homoserine lactone
def: "An N-acyl-D-homoserine lactone having 3-oxododecanoyl as the acyl substituent." []
synonym: "3-oxo-C12-AHL" RELATED [ChEBI:]
synonym: "3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-ketododecanoyl)-D-homoserine lactone" RELATED [ChEBI:]
synonym: "C16H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHSRRHGYXQCRPU-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29639

[Term]
id: CHEBI:62240
name: phenazine-1-carboxamide
def: "Phenazine substituted at C-1 with a carbamoyl group." []
synonym: "1-Phenazinecarboxamide" RELATED [ChemIDplus:]
synonym: "phenazine-1-carboxylic acid amide" RELATED [ChEBI:]
synonym: "Oxychlororaphine" RELATED [ChemIDplus:]
synonym: "phenazine-1-carboxamide" EXACT [UniProt:]
synonym: "phenazine-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carbamoylphenazine" RELATED [ChEBI:]
synonym: "Oxychloraphin" RELATED [ChemIDplus:]
synonym: "Phenazine-1-carboxyamide" RELATED [ChemIDplus:]
synonym: "C13H9N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPZYYKDXZKFBQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:39201

[Term]
id: CHEBI:62384
name: DDM-838
def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen." []
synonym: "didehydroxymycobactin-838" RELATED [ChEBI:]
synonym: "DDM 838" RELATED [ChEBI:]
synonym: "didehydroxymycobactin 838" RELATED [ChEBI:]
synonym: "4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-[(2Z)-icos-2-enoyl]lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H75N5O8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC\\C=C/C(=O)NCCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLBSVDZUWJLOCF-GTWSWNCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:33308
is_a: CHEBI:24995
is_a: CHEBI:37622

[Term]
id: CHEBI:27870
name: biocytin
alt_id: CHEBI:21872
alt_id: CHEBI:7415
alt_id: CHEBI:21882
def: "A carboxamide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine." []
synonym: "N-biotinyl-L-lysine" RELATED [ChEBI:]
synonym: "N(epsilon)-biotinyl-L-lysine" RELATED [ChEBI:]
synonym: "N(6)-D-biotinyl-L-lysine" RELATED [ChEBI:]
synonym: "(3aS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine" RELATED [RESID:]
synonym: "N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(epsilon)-biotinyl-L-lysine" RELATED [ChEBI:]
synonym: "epsilon-N-biotinyllysine" RELATED [RESID:]
synonym: "biotinyl-L-lysine" RELATED [ChemIDplus:]
synonym: "epsilon-N-Biotinyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "N6-D-Biotinyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "Biocytin" EXACT [KEGG COMPOUND:]
synonym: "C16H28N4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:38297
is_a: CHEBI:47857
is_a: CHEBI:15705
is_a: CHEBI:37622
is_a: CHEBI:25095

[Term]
id: CHEBI:62685
name: norfentanyl
def: "A carboxamide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl." []
synonym: "N-phenyl-N-(piperidin-4-yl)propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-phenyl-N-(piperidin-4-yl)propionamide" RELATED [ChEBI:]
synonym: "4-(N-propionylanilino)piperidine" RELATED [ChEBI:]
synonym: "4-(N'-phenyl-N'-propionyl)aminopiperidine" RELATED [ChEBI:]
synonym: "N-phenyl-N-4-piperidinylpropanamide" RELATED [ChEBI:]
synonym: "N-phenyl-N-4-piperidinylpropionamide" RELATED [ChEBI:]
synonym: "C14H20N2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCNCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMCBDBWCQQBSRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13248
is_a: CHEBI:37622
is_a: CHEBI:26151

[Term]
id: CHEBI:20502
name: 5,10-methylenetetrahydrofolic acid
def: "An aromatic amide that has formula C20H23N7O6." []
synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-ABLWVSNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25297
relationship: is_conjugate_acid_of CHEBI:12071
is_a: CHEBI:62733
is_a: CHEBI:37622

[Term]
id: CHEBI:1989
name: (6R)-5,10-methylenetetrahydrofolic acid
def: "A 5,10-methylenetetrahydrofolic acid that has formula C20H23N7O6." []
synonym: "(6R)-5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "5,10-methylenetetrahydrofolic acid" RELATED [ChemIDplus:]
synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "5,10-Methylene-THF" RELATED [KEGG COMPOUND:]
synonym: "C20H23N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20502
relationship: is_conjugate_acid_of CHEBI:15636

[Term]
id: CHEBI:15638
name: (6R)-5,10-methenyltetrahydrofolic acid
alt_id: CHEBI:12069
alt_id: CHEBI:1987
alt_id: CHEBI:12068
def: "The 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid." []
synonym: "5,10-methenyltetrahydropteroylglutamate" RELATED [ChemIDplus:]
synonym: "(6R)-5,10-CH(+)-H4folate" RELATED [JCBN:]
synonym: "Anhydroleucovorin" RELATED [ChemIDplus:]
synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10-Methenyltetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "C20H22N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57455
is_a: CHEBI:25297

[Term]
id: CHEBI:39082
name: linkable staurosporine analogue
def: "An analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group." []
synonym: "1-amino-N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-2,5,8,11-tetraoxatetradecan-14-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H43N5O8" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTWUHUOPQPMWEM-KTDPSVJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51915
is_a: CHEBI:38165
is_a: CHEBI:37622

[Term]
id: CHEBI:62940
name: JH-02215
alt_id: CHEBI:47506
def: "A carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide." []
synonym: "4-[(1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl N(6)-hexadecanoyl-N(6)-hydroxy-N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER" RELATED [PDBeChem:]
synonym: "C59H87N5O10Si" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H87N5O10Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-53(67)63(71)41-30-28-38-50(61-57(70)59(6)44-72-54(62-59)48-36-26-27-39-51(48)65)56(69)73-45(2)43-52(66)60-49-37-29-31-42-64(55(49)68)74-75(58(3,4)5,46-32-21-19-22-33-46)47-34-23-20-24-35-47/h19-24,26-27,32-36,39,45,49-50,65,71H,7-18,25,28-31,37-38,40-44H2,1-6H3,(H,60,66)(H,61,70)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYBPZAANEVFNDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:37622
is_a: CHEBI:33308
is_a: CHEBI:24995

[Term]
id: CHEBI:63027
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CONH2
def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." []
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:]
synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H41NO17S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41NO17S/c24-11(28)1-3-42-4-2-36-21-17(34)14(31)19(9(6-26)38-21)41-23-18(35)15(32)20(10(7-27)39-23)40-22-16(33)13(30)12(29)8(5-25)37-22/h8-10,12-23,25-27,29-35H,1-7H2,(H2,24,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHHYUHQLAAECGW-FNLMEIKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:22327
is_a: CHEBI:37622

[Term]
id: CHEBI:63028
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-O(CH2)2S(CH2)2CONH2
def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." []
synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:]
synonym: "C25H44N2O17S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44N2O17S/c1-9(31)27-14-16(34)21(11(7-29)41-23(14)39-3-5-45-4-2-13(26)32)43-25-20(38)18(36)22(12(8-30)42-25)44-24-19(37)17(35)15(33)10(6-28)40-24/h10-12,14-25,28-30,33-38H,2-8H2,1H3,(H2,26,32)(H,27,31)/t10-,11-,12-,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USHBNJSLANNOBK-CKVXODSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327
is_a: CHEBI:37622
is_a: CHEBI:24400

[Term]
id: CHEBI:63029
name: alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CONH2
def: "A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre." []
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CONH2" RELATED [ChEBI:]
synonym: "3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H31NO12S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31NO12S/c18-9(21)1-3-31-4-2-27-16-14(26)12(24)15(8(6-20)29-16)30-17-13(25)11(23)10(22)7(5-19)28-17/h7-8,10-17,19-20,22-26H,1-6H2,(H2,18,21)/t7-,8-,10+,11+,12-,13-,14-,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPARFLZUCYCTEP-VUSVBOCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327
is_a: CHEBI:37622
is_a: CHEBI:24400

[Term]
id: CHEBI:63079
name: 7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide
def: "A furan having a nitro group at position 5 and a carboxamido group in turn  bearing a long-chain multifunctional N-alkyl group at position 2." []
synonym: "7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H40N4O11" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N4O11/c25-19(3-1-2-8-27-24(31)21-4-5-23(39-21)28(32)33)20(29)6-9-34-11-13-36-15-17-38-18-16-37-14-12-35-10-7-22(26)30/h4-5,19H,1-3,6-18,25H2,(H2,26,30)(H,27,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXHWHOKEECTUHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:46774

[Term]
id: CHEBI:63086
name: N-purin-6-oyl-epsilon-aminocaproic acid
def: "A purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond." []
synonym: "N-purin-6-oyl-epsilon-aminohexanoic acid" RELATED [ChEBI:]
synonym: "6-[(9H-purin-6-ylcarbonyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-purin-6-oyl-6-aminohexanoic acid" RELATED [ChEBI:]
synonym: "N-purin-6-oyl-6-aminocaproic acid" RELATED [ChEBI:]
synonym: "C12H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N5O3/c18-8(19)4-2-1-3-5-13-12(20)10-9-11(16-6-14-9)17-7-15-10/h6-7H,1-5H2,(H,13,20)(H,18,19)(H,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAONSLBBQUHFBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:37622

[Term]
id: CHEBI:63087
name: N-purin-6-oylglycine
def: "A purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond." []
synonym: "N-(9H-purin-6-ylcarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-purin-6-oyl-glycine" RELATED [ChEBI:]
synonym: "C8H7N5O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N5O3/c14-4(15)1-9-8(16)6-5-7(12-2-10-5)13-3-11-6/h2-3H,1H2,(H,9,16)(H,14,15)(H,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXOCROPPGNRDIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:37622

[Term]
id: CHEBI:63088
name: purine-6-caboxamide
def: "Purine bearing a carboxamido substituent at position 6." []
synonym: "Purin-6-carboxamid" RELATED [ChEBI:]
synonym: "6-carboxamidopurine" RELATED [ChEBI:]
synonym: "9H-purine-6-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purin-6-carbonsaeureamid" RELATED [ChEBI:]
synonym: "purine-6-carboxamide" RELATED [ChEBI:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N5O/c7-5(12)3-4-6(10-1-8-3)11-2-9-4/h1-2H,(H2,7,12)(H,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDSCCYSKFCZQMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:37622

[Term]
id: CHEBI:63095
name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide
def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." []
synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(1H-indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H52N6O12" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H52N6O12/c37-35(45)30(9-3-4-14-39-36(46)31-11-12-34(54-31)42(47)48)41-33(44)13-16-49-18-20-51-22-24-53-25-23-52-21-19-50-17-15-38-32(43)10-5-6-27-26-40-29-8-2-1-7-28(27)29/h1-2,7-8,11-12,26,30,40H,3-6,9-10,13-25H2,(H2,37,45)(H,38,43)(H,39,46)(H,41,44)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFAZZQREFHAALG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:46774
is_a: CHEBI:24828

[Term]
id: CHEBI:63096
name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide
def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." []
synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(1H-indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H56N6O13" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFQNEJIPKKLOCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774

[Term]
id: CHEBI:63097
name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide
def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2." []
synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(1H-indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H64N6O15" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N6O15/c43-41(51)36(9-3-4-14-45-42(52)37-11-12-40(63-37)48(53)54)47-39(50)13-16-55-18-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-56-17-15-44-38(49)10-5-6-33-32-46-35-8-2-1-7-34(33)35/h1-2,7-8,11-12,32,36,46H,3-6,9-10,13-31H2,(H2,43,51)(H,44,49)(H,45,52)(H,47,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGTAUMORDDXRPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774

[Term]
id: CHEBI:63098
name: N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide
def: "A polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other." []
synonym: "N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(1H-indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C74H128N6O31" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H128N6O31/c75-73(83)68(9-3-4-14-77-74(84)69-11-12-72(111-69)80(85)86)79-71(82)13-16-87-18-20-89-22-24-91-26-28-93-30-32-95-34-36-97-38-40-99-42-44-101-46-48-103-50-52-105-54-56-107-58-60-109-62-63-110-61-59-108-57-55-106-53-51-104-49-47-102-45-43-100-41-39-98-37-35-96-33-31-94-29-27-92-25-23-90-21-19-88-17-15-76-70(81)10-5-6-65-64-78-67-8-2-1-7-66(65)67/h1-2,7-8,11-12,64,68,78H,3-6,9-10,13-63H2,(H2,75,83)(H,76,81)(H,77,84)(H,79,82)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSAYQUYDLXHOFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774

[Term]
id: CHEBI:63101
name: N(2)-\{3-[2-(2-\{[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide
def: "A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2." []
synonym: "N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H62N8O13" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H62N8O13/c44-41(55)35(9-3-4-17-46-43(57)36-11-12-40(64-36)51(58)59)49-38(53)15-22-60-26-28-63-25-19-47-42(56)31-13-20-50(21-14-31)39(54)16-23-61-27-29-62-24-18-45-37(52)10-5-6-32-30-48-34-8-2-1-7-33(32)34/h1-2,7-8,11-12,30-31,35,48H,3-6,9-10,13-29H2,(H2,44,55)(H,45,52)(H,46,57)(H,47,56)(H,49,53)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAPOYLAEZCJMHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:24828
is_a: CHEBI:46774

[Term]
id: CHEBI:63179
name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." []
synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H21N3O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O4/c1-4-5-8-15-13(18)10(2)16-14(19)12(17-20-3)11-7-6-9-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCTALFIVWVFDFO-JCROAMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:24129

[Term]
id: CHEBI:63181
name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." []
synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H21N3O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O5/c1-3-4-7-15-13(19)10(9-18)16-14(20)12(17-21-2)11-6-5-8-22-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,15,19)(H,16,20)/b17-12-/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQHZXCRTEWFUID-JCROAMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:36816
is_a: CHEBI:26649

[Term]
id: CHEBI:63183
name: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide
def: "A carboxamide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid." []
synonym: "N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3-methoxy-O-methylserinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N3O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1ccco1)C(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N3O6/c1-5-6-9-17-14(20)13(16(22-2)23-3)18-15(21)12(19-24-4)11-8-7-10-25-11/h7-8,10,13,16H,5-6,9H2,1-4H3,(H,17,20)(H,18,21)/b19-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUJZNFPVOQAFNP-UNOMPAQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:24129
is_a: CHEBI:36816
is_a: CHEBI:59769

[Term]
id: CHEBI:63185
name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." []
synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21N5O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N5O3S/c1-4-5-6-15-11(19)8(2)16-12(20)10(18-21-3)9-7-22-13(14)17-9/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRCGNSKUNCUPQI-XFOUOXGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:38418

[Term]
id: CHEBI:63186
name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide
def: "A carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." []
synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21N5O4S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1csc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N5O4S/c1-3-4-5-15-11(20)8(6-19)16-12(21)10(18-22-2)9-7-23-13(14)17-9/h7-8,19H,3-6H2,1-2H3,(H2,14,17)(H,15,20)(H,16,21)/b18-10-/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNKSDYJSNHOZAK-XFOUOXGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:26649

[Term]
id: CHEBI:63188
name: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3,3-dimethoxyalaninamide
def: "A carboxamide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid." []
synonym: "N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3-methoxy-O-methylserinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N5O5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1csc(N)n1)C(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O5S/c1-5-6-7-17-12(21)11(14(23-2)24-3)19-13(22)10(20-25-4)9-8-26-15(16)18-9/h8,11,14H,5-7H2,1-4H3,(H2,16,18)(H,17,21)(H,19,22)/b20-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVDVILFCLHGAFU-JMIUGGIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59769
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:36816
is_a: CHEBI:38418

[Term]
id: CHEBI:63189
name: N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide
def: "An alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid." []
synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O2S/c1-3-4-7-14-13(17)10(2)15-12(16)9-11-6-5-8-18-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTZPXFIXSMUDDR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:26961

[Term]
id: CHEBI:63192
name: N-butyl-N(2)-(2-thienylacetyl)-L-serinamide
def: "A serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid." []
synonym: "N-butyl-N(2)-(2-thienylacetyl)-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O3S/c1-2-3-6-14-13(18)11(9-16)15-12(17)8-10-5-4-7-19-10/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,14,18)(H,15,17)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLRIMNPYOFCMIQ-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37622
is_a: CHEBI:26961
is_a: CHEBI:26649

[Term]
id: CHEBI:63204
name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide
def: "An alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid." []
synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O3/c1-3-4-10-16-14(19)11(2)17-15(20)13(18)12-8-6-5-7-9-12/h5-9,11,13,18H,3-4,10H2,1-2H3,(H,16,19)(H,17,20)/t11-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHDVSIACPXMDBI-WCQYABFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
is_a: CHEBI:37622
is_a: CHEBI:35681

[Term]
id: CHEBI:63206
name: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-serinamide
def: "A serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid." []
synonym: "N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-serinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O4/c1-2-3-9-16-14(20)12(10-18)17-15(21)13(19)11-7-5-4-6-8-11/h4-8,12-13,18-19H,2-3,9-10H2,1H3,(H,16,20)(H,17,21)/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCWCQCKFHVRGRW-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:37622
is_a: CHEBI:35681

[Term]
id: CHEBI:22475
name: amino acid amide
is_a: CHEBI:25359
is_a: CHEBI:37622

[Term]
id: CHEBI:21217
name: L-alanine amide
is_a: CHEBI:22278
is_a: CHEBI:22475

[Term]
id: CHEBI:42843
name: glycinamide
alt_id: CHEBI:24369
alt_id: CHEBI:42837
def: "An amino acid amide that has formula C2H6N2O." []
synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycinamid" RELATED [ChEBI:]
synonym: "glycine amide" RELATED [ChemIDplus:]
synonym: "glycinamide" EXACT [PDBeChem:]
synonym: "AMINOMETHYLAMIDE" RELATED [PDBeChem:]
synonym: "C2H6N2O" RELATED FORMULA [ChEBI:]
synonym: "NCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEBCJVAWIBVWNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:24373

[Term]
id: CHEBI:6456
name: lidocaine
def: "The amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline." []
synonym: "alpha-diethylamino-2,6-dimethylacetanilide" RELATED [NIST Chemistry WebBook:]
synonym: "2-(Diethylamino)-2',6'-acetoxylidide" RELATED [ChemIDplus:]
synonym: "Lidoderm" RELATED BRAND_NAME [DrugBank:]
synonym: "Lidocaine" EXACT [KEGG DRUG:]
synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide" RELATED [ChemIDplus:]
synonym: "C14H22N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCN(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:6933
name: midodrine
def: "An amino acid amide that has formula C12H18N2O4." []
synonym: "2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide" RELATED [ChemIDplus:]
synonym: "midodrine" RELATED INN [ChemIDplus:]
synonym: "1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol" RELATED [ChemIDplus:]
synonym: "midodrina" RELATED INN [WHO MedNet:]
synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "midodrinum" RELATED INN [WHO MedNet:]
synonym: "DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid" RELATED [ChemIDplus:]
synonym: "midodrine" RELATED INN [WHO MedNet:]
synonym: "C12H18N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTKSEFOSCHHMPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:22475

[Term]
id: CHEBI:58991
name: 2-(p-hydroxyphenyl)glycinamide
def: "The amino acid amide that is the amide of 2-(p-hydroxyphenyl)glycine." []
synonym: "2-Amino-2-(p-hydroxyphenyl)acetamide" RELATED [ChEBI:]
synonym: "2-amino-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:]
synonym: "(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:]
synonym: "(p-hydroxyphenyl)glycinamide" RELATED [ChEBI:]
synonym: "C8H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(C(N)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O2/c9-7(8(10)12)5-1-3-6(11)4-2-5/h1-4,7,11H,9H2,(H2,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQFROZWIRZWMFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:58990
name: (p-hydroxyphenyl)glycinamido group
def: "A substituent group formed from the amide of 2-(p-hydroxyphenyl)glycine. It constitutes the side chain of amoxicillin (but without specification of stereochemistry)." []
synonym: "2-amino-2-(4-hydroxyphenyl)acetamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHPG" RELATED [ChEBI:]
synonym: "C8H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:21236
name: L-arginine amide
is_a: CHEBI:22475
is_a: CHEBI:22617

[Term]
id: CHEBI:21243
name: L-asparagine amide
is_a: CHEBI:22475
is_a: CHEBI:52987

[Term]
id: CHEBI:21305
name: L-glutamic acid 1-amide
is_a: CHEBI:22475

[Term]
id: CHEBI:21309
name: L-glutamine amide
is_a: CHEBI:22475
is_a: CHEBI:24317

[Term]
id: CHEBI:43042
name: L-histidine amide
alt_id: CHEBI:21325
alt_id: CHEBI:43036
is_a: CHEBI:22475
is_a: CHEBI:24599

[Term]
id: CHEBI:21345
name: L-isoleucine amide
is_a: CHEBI:22475
is_a: CHEBI:24899

[Term]
id: CHEBI:21349
name: L-leucine amide
is_a: CHEBI:22475
is_a: CHEBI:25018

[Term]
id: CHEBI:21353
name: L-lysine amide
is_a: CHEBI:22475
is_a: CHEBI:25095

[Term]
id: CHEBI:21362
name: L-methionine amide
is_a: CHEBI:22475
is_a: CHEBI:25230

[Term]
id: CHEBI:21371
name: L-phenylalanine amide
alt_id: CHEBI:44372
def: "An amino acid amide derived from L-phenylalanine." []
synonym: "L-Phe-NH2" RELATED [ChEBI:]
synonym: "H-Phe-NH2" RELATED [ChEBI:]
synonym: "(S)-2-amino-3-phenylpropanamide" RELATED [ChEBI:]
synonym: "Phe-NH2" RELATED [ChEBI:]
synonym: "PheNH2" RELATED [ChEBI:]
synonym: "phenylalaninamide" RELATED [ChEBI:]
synonym: "L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanine amide" RELATED [ChemIDplus:]
synonym: "C9H12N2O" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:25985

[Term]
id: CHEBI:61957
name: L-phenylalanine amide group
def: "An alkylamino group derived from L-phenylalanine amide." []
synonym: "phenylalanine amide group" RELATED [ChEBI:]
synonym: "L-phenylalaninamide group" RELATED [ChEBI:]
synonym: "phenylalaninamide group" RELATED [ChEBI:]
synonym: "C9H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:21374
name: L-prolinamide
alt_id: CHEBI:43707
def: "The carboxamide derivative of L-proline." []
synonym: "L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Pyrrolidine-2-carboxamide" RELATED [ChemIDplus:]
synonym: "Prolinamide" RELATED [ChemIDplus:]
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLJNHYLEOZPXFW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:26273
is_a: CHEBI:46770
relationship: is_conjugate_base_of CHEBI:58495

[Term]
id: CHEBI:21389
name: L-serine amide
is_a: CHEBI:22475
is_a: CHEBI:26649

[Term]
id: CHEBI:21404
name: L-threonine amide
is_a: CHEBI:22475
is_a: CHEBI:26987

[Term]
id: CHEBI:16533
name: L-tryptophanamide
alt_id: CHEBI:21408
alt_id: CHEBI:6311
alt_id: CHEBI:13180
alt_id: CHEBI:43813
def: "The carboxamide of L-tryptophan." []
synonym: "(S)-alpha-Amino-1H-indole-3-propionamide" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tryptophan amide" RELATED [ChEBI:]
synonym: "L-Tryptophanamide" EXACT [KEGG COMPOUND:]
synonym: "C11H13N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLSKPBDKNIXMBS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57803
is_a: CHEBI:22475
is_a: CHEBI:27164

[Term]
id: CHEBI:21412
name: L-tyrosine amide
is_a: CHEBI:22475
is_a: CHEBI:27177

[Term]
id: CHEBI:21418
name: L-valine amide
is_a: CHEBI:22475
is_a: CHEBI:27267

[Term]
id: CHEBI:28109
name: proline 2-naphthylamide
alt_id: CHEBI:26275
alt_id: CHEBI:8457
is_a: CHEBI:22475

[Term]
id: CHEBI:49010
name: aspartic 1-amide
def: "An aspartic acid derivative that has formula C4H8N2O3." []
synonym: "isoasparagine" RELATED [ChemIDplus:]
synonym: "3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminosuccinamic acid" RELATED [ChemIDplus:]
synonym: "alpha-asparagine" RELATED [ChEBI:]
synonym: "aspartic acid 1-amide" RELATED [ChEBI:]
synonym: "DL-isoasparagine" RELATED [ChemIDplus:]
synonym: "DL-alpha-asparagine" RELATED [ChemIDplus:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22661
is_a: CHEBI:22475

[Term]
id: CHEBI:21248
name: L-aspartic 1-amide
def: "An aspartic 1-amide that has formula C4H8N2O3." []
synonym: "L-alpha-asparagine" RELATED [ChEBI:]
synonym: "L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspartic acid 1-amide" RELATED [ChEBI:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49010

[Term]
id: CHEBI:49011
name: D-aspartic 1-amide
def: "An aspartic 1-amide that has formula C4H8N2O3." []
synonym: "(3R)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-aspartic acid 1-amide" RELATED [ChEBI:]
synonym: "D-alpha-asparagine" RELATED [ChEBI:]
synonym: "D-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49010

[Term]
id: CHEBI:52717
name: bortezomib
alt_id: CHEBI:41143
def: "L-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome." []
synonym: "Velcade" RELATED BRAND_NAME [DrugBank:]
synonym: "PS-341" RELATED [ChemIDplus:]
synonym: "[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PS 341" RELATED [ChemIDplus:]
synonym: "bortezomib" RELATED INN [ChemIDplus:]
synonym: "N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE" RELATED [PDBeChem:]
synonym: "C19H25BN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:38314

[Term]
id: CHEBI:55360
name: beta-alaninamide
def: "An amino acid amide compound consisting of propionamide having a 3-amino substituent." []
synonym: "beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Alanine amide" RELATED [ChemIDplus:]
synonym: "3-Aminopropionamide" RELATED [ChemIDplus:]
synonym: "C3H8N2O" RELATED FORMULA [ChEBI:]
synonym: "NCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSDOASZYYCOXIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
relationship: is_conjugate_base_of CHEBI:58918

[Term]
id: CHEBI:222828
name: monoethylglycinexylidide
def: "Amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." []
synonym: "N-(2,6-Dimethylphenyl)-2-(ethylamino)acetamide" RELATED [ChemIDplus:]
synonym: "Ethylglycylxylidide" RELATED [ChemIDplus:]
synonym: "2-Ethylamino-2',6'-acetoxylidide" RELATED [ChemIDplus:]
synonym: "Lidocaine N-de-ethylated metabolite" RELATED [NIST Chemistry WebBook:]
synonym: "omega-(ethylamino)-2',6'-dimethylacetanilide" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethylglycinexylidide" RELATED [ChemIDplus:]
synonym: "2-Ethylamino-2,6-acetoxylidine" RELATED [ChemIDplus:]
synonym: "C12H18N2O" RELATED FORMULA [ChEBI:]
synonym: "CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRMRXPASUROZGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:357241
name: glycinexylidide
def: "Amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." []
synonym: "Glycylxylidide" RELATED [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,6-dimethylphenyl)-2-aminoacetamide" RELATED [ChEBI:]
synonym: "2-amino-2',6'-dimethylacetoanilide" RELATED [ChEBI:]
synonym: "2-Amino-N-(2,6-dimethyl-phenyl)-acetamide" RELATED [ChEMBL:]
synonym: "N-(2,6-dimethylphenyl)glycinamide" RELATED [ChEBI:]
synonym: "GX" RELATED [ChemIDplus:]
synonym: "2-Amino-2',6'-acetoxylidide" RELATED [ChemIDplus:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:55518
name: butanilicaine
def: "A local amide anaesthetic (amide caine) in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond." []
synonym: "butanilicaine" RELATED INN [ChemIDplus:]
synonym: "butanilicaina" RELATED INN [ChemIDplus:]
synonym: "2-(Butylamino)-6'-chloro-o-acetoluidide" RELATED [ChemIDplus:]
synonym: "2-Butylamino-6'-chloro-o-acetotoluidide" RELATED [ChemIDplus:]
synonym: "butanilicainum" RELATED INN [ChemIDplus:]
synonym: "N(2)-butyl-N-(2-chloro-6-methylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butacetoluide" RELATED [NIST Chemistry WebBook:]
synonym: "2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "C13H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CCCCNCC(=O)Nc1c(C)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWYQKFLLGRBICZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:8404
name: prilocaine
alt_id: CHEBI:308749
def: "An amide-type local anaesthetic in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond." []
synonym: "2-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:]
synonym: "Propitocaine" RELATED [ChemIDplus:]
synonym: "prilocaina" RELATED INN [ChemIDplus:]
synonym: "o-Methyl-2-propylaminopropionanilide" RELATED [ChemIDplus:]
synonym: "alpha-n-Propylamino-2-methylpropionanilide" RELATED [ChemIDplus:]
synonym: "o-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:]
synonym: "prilocaine base" RELATED [ChEBI:]
synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Propylamino)-o-propionotoluidide" RELATED [ChemIDplus:]
synonym: "prilocainum" RELATED INN [ChemIDplus:]
synonym: "N-(2-Methylphenyl)-2-(propylamino)propanamide" RELATED [ChemIDplus:]
synonym: "C13H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCNC(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475
is_a: CHEBI:29347

[Term]
id: CHEBI:55542
name: 2-amino-2',6'-butyroxylidide
def: "Amide with 2,6-dimethylanilino and 2-aminobutanoyl components." []
synonym: "2-amino-N-(2,6-dimethylphenyl)butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N2O" RELATED FORMULA [ChEBI:]
synonym: "CCC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4,13H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKIOLJSGLVWVCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:4904
name: etidocaine
alt_id: CHEBI:106883
def: "An amide-based local anaesthetic (amide caine) in which 2-[ethyl(propyl)amino]butanoic acid  and 2,6-dimethylaniline have combined to form the amide bond. It has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures; and labor and delivery." []
synonym: "etidocaina" RELATED INN [ChemIDplus:]
synonym: "etidocaine" RELATED INN [KEGG DRUG:]
synonym: "(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide" RELATED [ChemIDplus:]
synonym: "etidocainum" RELATED INN [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide" RELATED [ChemIDplus:]
synonym: "C17H28N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTUSIVBDOCDNHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22475

[Term]
id: CHEBI:2164
name: 6-acetamido-3-aminohexanoic acid
def: "A beta-amino acid that has formula C8H16N2O3." []
synonym: "6-acetamido-3-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Acetamido-3-aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17125
is_a: CHEBI:33706
is_a: CHEBI:22475

[Term]
id: CHEBI:29347
name: monocarboxylic acid amide
alt_id: CHEBI:22207
alt_id: CHEBI:6977
alt_id: CHEBI:25383
alt_id: CHEBI:13211
synonym: "monocarboxylic acid amides" RELATED [ChEBI:]
synonym: "monocarboxylic acid amide" EXACT [UniProt:]
is_a: CHEBI:37622

[Term]
id: CHEBI:4305
name: dacarbazine
def: "A monocarboxylic acid amide that has formula C6H10N6O." []
synonym: "5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dacarbazine" EXACT [KEGG DRUG:]
synonym: "Dtic-Dome (TN)" RELATED [KEGG DRUG:]
synonym: "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-" RELATED [NIST Chemistry WebBook:]
synonym: "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide" RELATED [ChemIDplus:]
synonym: "C6H10N6O" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)N=Nc1[nH]cnc1C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35468
is_a: CHEBI:29347

[Term]
id: CHEBI:5132
name: flutamide
def: "A monocarboxylic acid amide that has formula C11H11F3N2O3." []
synonym: "flutamida" RELATED INN [ChEBI:]
synonym: "flutamidum" RELATED INN [ChEBI:]
synonym: "niftolid" RELATED [ChEBI:]
synonym: "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide" RELATED [ChemIDplus:]
synonym: "4'-nitro-3'-trifluoromethylisobutyranilide" RELATED [ChemIDplus:]
synonym: "Niftolide" RELATED [ChemIDplus:]
synonym: "Flutamide" EXACT [KEGG COMPOUND:]
synonym: "Eulexin" RELATED [ChemIDplus:]
synonym: "flutamide" RELATED INN [ChEBI:]
synonym: "C11H11F3N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C11H11F3N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:47612
name: bezafibrate
alt_id: CHEBI:47611
alt_id: CHEBI:31284
def: "A monocarboxylic acid amide that has formula C19H20ClNO4." []
synonym: "bezafibratum" RELATED INN [DrugBank:]
synonym: "Befizal" RELATED BRAND_NAME [DrugBank:]
synonym: "bezafibrate" RELATED INN [ChemIDplus:]
synonym: "Bezalip" RELATED BRAND_NAME [DrugBank:]
synonym: "bezafibrato" RELATED INN [DrugBank:]
synonym: "Cedur" RELATED [ChEBI:]
synonym: "2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID" RELATED [PDBeChem:]
synonym: "Bezatol SR (TN)" RELATED [KEGG DRUG:]
synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H20ClNO4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:17352
name: (R)-mandelamide
alt_id: CHEBI:11003
alt_id: CHEBI:343
alt_id: CHEBI:18687
def: "A monocarboxylic acid amide that has formula C8H9NO2." []
synonym: "(2R)-2-hydroxy-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Mandelamide" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAGPZHKLEZXLNU-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:16459
name: pentanamide
alt_id: CHEBI:14749
alt_id: CHEBI:25887
alt_id: CHEBI:7979
def: "A monocarboxylic acid amide that has formula C5H11NO." []
synonym: "n-valeramide" RELATED [NIST Chemistry WebBook:]
synonym: "pentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Valeramide" RELATED [KEGG COMPOUND:]
synonym: "Pentanamide" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPWFJLQDVFKJDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:40422
name: N-[(1S)-1-\{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-4-methylpentanamide
is_a: CHEBI:24436
is_a: CHEBI:38418

[Term]
id: CHEBI:45285
name: pyrazinecarboxamide
alt_id: CHEBI:8656
alt_id: CHEBI:45281
def: "A pyrazine that has formula C5H5N3O." []
synonym: "Pyrazinamide" RELATED [KEGG COMPOUND:]
synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrazineamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-carbamylpyrazine" RELATED [ChemIDplus:]
synonym: "2-pyrazinecarboxamide" RELATED [ChemIDplus:]
synonym: "Pyrazinoic acid amide" RELATED [KEGG COMPOUND:]
synonym: "pyrazine carboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "PYRAZINE-2-CARBOXAMIDE" RELATED [PDBeChem:]
synonym: "C5H5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1cnccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314
is_a: CHEBI:29347

[Term]
id: CHEBI:4657
name: disopyramide
def: "A pyridine that has formula C21H29N3O." []
synonym: "gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide" RELATED [ChemIDplus:]
synonym: "disopyramide" RELATED INN [ChemIDplus:]
synonym: "disopiramida" RELATED INN [ChemIDplus:]
synonym: "disopyramidum" RELATED INN [ChemIDplus:]
synonym: "alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide" RELATED [ChemIDplus:]
synonym: "4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H29N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVTNFZQICZKOEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:26421
is_a: CHEBI:32876

[Term]
id: CHEBI:27690
name: acetazolamide
alt_id: CHEBI:2388
alt_id: CHEBI:22168
alt_id: CHEBI:41007
alt_id: CHEBI:22167
def: "A thiadiazole that has formula C4H6N4O3S2." []
synonym: "acetazolamidum" RELATED INN [ChemIDplus:]
synonym: "Defiltran" RELATED BRAND_NAME [DrugBank:]
synonym: "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "Diamox" RELATED [ChemIDplus:]
synonym: "acetazolamide" RELATED INN [ChEBI:]
synonym: "acetazolamida" RELATED INN [ChemIDplus:]
synonym: "Diluran" RELATED BRAND_NAME [DrugBank:]
synonym: "Diacarb" RELATED BRAND_NAME [DrugBank:]
synonym: "Glaupax" RELATED BRAND_NAME [DrugBank:]
synonym: "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide" RELATED [ChEBI:]
synonym: "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetazolamide" EXACT [KEGG COMPOUND:]
synonym: "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide" RELATED [ChEBI:]
synonym: "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE" RELATED [PDBeChem:]
synonym: "C4H6N4O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1nnc(s1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:38099
is_a: CHEBI:29347
relationship: has_parent_hydride CHEBI:39472
relationship: is_conjugate_acid_of CHEBI:50634

[Term]
id: CHEBI:25529
name: pyridinecarboxamide
synonym: "pyridinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:29347

[Term]
id: CHEBI:17154
name: nicotinamide
alt_id: CHEBI:7556
alt_id: CHEBI:14645
alt_id: CHEBI:44258
alt_id: CHEBI:25521
def: "A pyridine alkaloid that has formula C6H6N2O." []
synonym: "3-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "Nikotinsaeureamid" RELATED [ChEBI:]
synonym: "Nicotinsaeureamid" RELATED [ChEBI:]
synonym: "beta-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nikotinamid" RELATED [ChemIDplus:]
synonym: "Nicotinamid" RELATED [ChEBI:]
synonym: "Nicotinic acid amide" RELATED [KEGG COMPOUND:]
synonym: "Niacinamide" RELATED [KEGG COMPOUND:]
synonym: "Vitamin PP" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide" EXACT [KEGG COMPOUND:]
synonym: "NICOTINAMIDE" EXACT [PDBeChem:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25529
is_a: CHEBI:26416

[Term]
id: CHEBI:25526
name: N-glycosylnicotinamide
synonym: "N-glycosylnicotinamides" RELATED [ChEBI:]
is_a: CHEBI:36979

[Term]
id: CHEBI:15927
name: N-ribosylnicotinamide
alt_id: CHEBI:12527
alt_id: CHEBI:7337
alt_id: CHEBI:47589
alt_id: CHEBI:21786
def: "A pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." []
synonym: "nicotinamide-beta-riboside" RELATED [ChemIDplus:]
synonym: "nicotinamide ribose" RELATED [ChemIDplus:]
synonym: "3-carbamoyl-1-beta-D-ribofuranosylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nicotinamide ribonucleoside" RELATED [ChemIDplus:]
synonym: "N-Ribosylnicotinamide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinamide riboside" RELATED [PDBeChem:]
synonym: "C11H15N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLEBZPBDRKPWTD-TURQNECASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25526
is_a: CHEBI:47896

[Term]
id: CHEBI:39634
name: N-\{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}nicotinamide
def: "A pyrrolopyridine that has formula C24H24N6O." []
synonym: "N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE" RELATED [PDBeChem:]
synonym: "N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24N6O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJWJKKXGAPWLGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46771
is_a: CHEBI:46920
is_a: CHEBI:46848

[Term]
id: CHEBI:6031
name: isonicotinamide
def: "A pyridinecarboxamide that has formula C6H6N2O." []
synonym: "pyridine-4-carboxylic acid amide" RELATED [NIST Chemistry WebBook:]
synonym: "4-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "isonicotinamide" EXACT [NIST Chemistry WebBook:]
synonym: "isn" RELATED [IUPAC:]
synonym: "Isonicotineamide" RELATED [KEGG COMPOUND:]
synonym: "isonicotinic acid amide" RELATED [NIST Chemistry WebBook:]
synonym: "4-carbamoylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFQXVTODMYMSMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25529

[Term]
id: CHEBI:45336
name: N-\{(3R,4R)-4-[(\{4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl\}carbonyl)amino]azepan-3-yl\}isonicotinamide
is_a: CHEBI:48590
is_a: CHEBI:46986

[Term]
id: CHEBI:45445
name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide
is_a: CHEBI:46986

[Term]
id: CHEBI:45252
name: N-[(3R,4R)-4-\{[(4-\{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide
is_a: CHEBI:46986

[Term]
id: CHEBI:45335
name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-fluoro-6-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide
is_a: CHEBI:37143
is_a: CHEBI:46986

[Term]
id: CHEBI:8200
name: picolinamide
def: "A pyridinecarboxamide that has formula C6H6N2O." []
synonym: "Picolinamide" EXACT [KEGG COMPOUND:]
synonym: "picolinoylamide" RELATED [NIST Chemistry WebBook:]
synonym: "picolinic acid amide" RELATED [NIST Chemistry WebBook:]
synonym: "2-carbamoylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-picolinamide" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBBMAWULFFBRKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25529

[Term]
id: CHEBI:27838
name: 1,4-dihydro-1-methyl-4-oxopyridine-3-carboxamide
alt_id: CHEBI:21801
alt_id: CHEBI:7359
is_a: CHEBI:25529
is_a: CHEBI:25340
is_a: CHEBI:38183

[Term]
id: CHEBI:27410
name: 1,6-dihydro-1-methyl-6-oxopyridine-3-carboxamide
alt_id: CHEBI:7358
alt_id: CHEBI:21800
is_a: CHEBI:25529
is_a: CHEBI:38183
is_a: CHEBI:25340

[Term]
id: CHEBI:40815
name: N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino\}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide
is_a: CHEBI:38530
is_a: CHEBI:38785
is_a: CHEBI:25529
is_a: CHEBI:46775

[Term]
id: CHEBI:45090
name: N-\{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}pyridine-3-carboxamide
is_a: CHEBI:25529
is_a: CHEBI:46909

[Term]
id: CHEBI:43127
name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide
is_a: CHEBI:25529
is_a: CHEBI:38418

[Term]
id: CHEBI:43106
name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate
is_a: CHEBI:38418
is_a: CHEBI:25529
is_a: CHEBI:23003

[Term]
id: CHEBI:50924
name: sorafenib
def: "A pyridinecarboxamide that has formula C21H16ClF3N4O3." []
synonym: "sorafenibum" RELATED [ChEBI:]
synonym: "4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide" RELATED [ChemIDplus:]
synonym: "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea" RELATED [ChemIDplus:]
synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sorafenib" RELATED INN [ChEBI:]
synonym: "sorafenib" RELATED INN [ChEBI:]
synonym: "C21H16ClF3N4O3" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25529

[Term]
id: CHEBI:51098
name: motesanib
def: "A pyridinecarboxamide that has formula C22H23N5O." []
synonym: "N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide" RELATED [ChemIDplus:]
synonym: "N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H23N5O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAHBGWKEPAQNFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25529

[Term]
id: CHEBI:62166
name: DCC-2036
def: "A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent." []
synonym: "4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea" RELATED [ChEBI:]
synonym: "C30H28FN7O3" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVXNSAVVKYZVOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:26513
is_a: CHEBI:25529
is_a: CHEBI:26410
is_a: CHEBI:37143

[Term]
id: CHEBI:2030
name: 5-aminoimidazole-4-carboxamide
alt_id: CHEBI:20544
def: "An aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4." []
synonym: "4-amino-5-imidazolecarboxamide" RELATED [MetaCyc:]
synonym: "5-Amino-4-imidazolecarboxyamide" RELATED [KEGG COMPOUND:]
synonym: "5-aminoimidazole-4-carboxamide" EXACT [MetaCyc:]
synonym: "4-amino-5-carbamoylimidazole" RELATED [MetaCyc:]
synonym: "5-amino-4-imidazolecarboxyamide" RELATED [MetaCyc:]
synonym: "5-amino-4-imidazolecarboxyamide" RELATED [UniProt:]
synonym: "5-amino-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5(4)-amino-4(5)-imidazolecarboxamide" RELATED [MetaCyc:]
synonym: "C4H6N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1nc[nH]c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22512
is_a: CHEBI:29347

[Term]
id: CHEBI:6402
name: leflunomide
def: "An isoxazole that has formula C12H9F3N2O2." []
synonym: "5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide" RELATED [ChemIDplus:]
synonym: "Arava (TN)" RELATED [KEGG DRUG:]
synonym: "Leflunomide" EXACT [KEGG COMPOUND:]
synonym: "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide" RELATED [ChEBI:]
synonym: "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide" RELATED [ChemIDplus:]
synonym: "C12H9F3N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:37143
is_a: CHEBI:55373

[Term]
id: CHEBI:25461
name: myxothiazol
def: "A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase." []
synonym: "(+)-myxothiazol" RELATED [ChEBI:]
synonym: "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H33N3O3S2" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)C(C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKTFQMCPGMTBMD-YCSHSZEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:29347

[Term]
id: CHEBI:38339
name: formamidopyrimidine
synonym: "formamidopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48536

[Term]
id: CHEBI:28643
name: 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine
alt_id: CHEBI:940
alt_id: CHEBI:19388
def: "A pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position." []
synonym: "N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine" RELATED [KEGG COMPOUND:]
synonym: "C6H9N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(C)c1c(N)nc(N)nc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGWDNAFNQOBSCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38339
is_a: CHEBI:38340

[Term]
id: CHEBI:27983
name: 4,6-diamino-5-formamidopyrimidine
alt_id: CHEBI:20278
alt_id: CHEBI:1754
is_a: CHEBI:38338
is_a: CHEBI:38339

[Term]
id: CHEBI:11515
name: 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one
def: "A formamidopyrimidine that has formula C10H16N5O9P." []
synonym: "2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" RELATED [IUBMB:]
synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
is_a: CHEBI:21731
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:38339
relationship: is_conjugate_acid_of CHEBI:57258

[Term]
id: CHEBI:29145
name: 2,6-diamino-5-formamido-4-hydroxypyrimidine
def: "A formamidopyrimidine that has formula C5H7N5O2." []
synonym: "2,6-Diamino-4-oxo-5-formamidopyrimidine" RELATED [ChemIDplus:]
synonym: "N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Diamino-4-hydroxy-5-formamidopyrimidine" RELATED [ChemIDplus:]
synonym: "C5H7N5O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIMRVVLNBSNCLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38339
is_a: CHEBI:38340

[Term]
id: CHEBI:32643
name: 5-acetamido-6-formamido-3-methyluracil
def: "A formamidopyrimidine that has formula C8H10N4O4." []
synonym: "N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AFMU" RELATED [ChemIDplus:]
synonym: "5-Acetylamino-6-formylamino-3-methyluracil" RELATED [ChemIDplus:]
synonym: "C8H10N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDZNZFGKEVDNPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38339

[Term]
id: CHEBI:28368
name: novobiocin
alt_id: CHEBI:25597
alt_id: CHEBI:7644
is_a: CHEBI:23403
is_a: CHEBI:35313
is_a: CHEBI:29347

[Term]
id: CHEBI:38996
name: 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide
def: "An alkyl sulfide that has formula C6H13NO2S." []
synonym: "2-((2-Hydroxyethyl)thio)-N-methylpropionamide" RELATED [ChemIDplus:]
synonym: "2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)C(C)SCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXJVTJCKCFBDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:22327

[Term]
id: CHEBI:38990
name: vamidothion
def: "An organothiophosphate insecticide that has formula C8H18NO4PS2." []
synonym: "Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothiolate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) thiophosphate" RELATED [IUPAC:]
synonym: "Vamidoate" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "C8H18NO4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)C(C)SCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LESVOLZBIFDZGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38839
name: N,N-diethyl-3-hydroxybut-2-enamide
def: "A monocarboxylic acid amide that has formula C8H15NO2." []
synonym: "N,N-diethyl-3-hydroxybut-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C(C)O)C(=O)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFULVRQKWHMTMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:38832
name: phosphamidon
def: "An organophosphate nematicide that has formula C10H19ClNO5P." []
synonym: "Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide" RELATED [ChemIDplus:]
synonym: "2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "C10H19ClNO5P" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGCLLPNLLBQHPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562
is_a: CHEBI:25708
is_a: CHEBI:25705
is_a: CHEBI:39094

[Term]
id: CHEBI:32215
name: thiamphenicol
def: "A sulfone that has formula C12H15Cl2NO5S." []
synonym: "Thiamphenicol" EXACT [KEGG COMPOUND:]
synonym: "D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide" RELATED [ChemIDplus:]
synonym: "Thiocymetin (TN)" RELATED [KEGG DRUG:]
synonym: "2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Armai (TN)" RELATED [KEGG DRUG:]
synonym: "(+)-Thiamphenicol" RELATED [ChemIDplus:]
synonym: "C12H15Cl2NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTVAEFIXJLOWRX-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850
is_a: CHEBI:29347

[Term]
id: CHEBI:6472
name: lincomycin
def: "A S-glycosyl compound that has formula C18H34N2O6S." []
synonym: "Lincomycin" EXACT [KEGG COMPOUND:]
synonym: "methyl 6,8-dideoxy-6-({[(4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" RELATED [NIST Chemistry WebBook:]
synonym: "Cillimycin" RELATED [ChemIDplus:]
synonym: "C18H34N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H]1CC(N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJMMVQQUTAEWLP-ISVUEQNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:35275
is_a: CHEBI:29347
is_a: CHEBI:46770
is_a: CHEBI:26273

[Term]
id: CHEBI:28306
name: semicarbazide
alt_id: CHEBI:26644
alt_id: CHEBI:9102
def: "A hydrazine that has formula CH5N3O." []
synonym: "carbamylhydrazine" RELATED [ChemIDplus:]
synonym: "Semikarbazid" RELATED [NIST Chemistry WebBook:]
synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbazamide" RELATED [ChemIDplus:]
synonym: "Aminoharnstoff" RELATED [ChEBI:]
synonym: "Carbamidsaeurehydrazid" RELATED [ChEBI:]
synonym: "Hydrazinecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "Carbamoylhydrazine" RELATED [KEGG COMPOUND:]
synonym: "Semicarbazide" EXACT [KEGG COMPOUND:]
synonym: "Aminourea" RELATED [KEGG COMPOUND:]
synonym: "CH5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUIOPKIIICUYRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:24631

[Term]
id: CHEBI:31349
name: carbazochrome
is_a: CHEBI:24828

[Term]
id: CHEBI:7576
name: nimustine hydrochloride
def: "A nitrosamine that has formula C9H13ClN6O2.HCl." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nimustine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "ACNU" RELATED [KEGG COMPOUND:]
synonym: "C9H13ClN6O2.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPMKNHGAPDCYLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:35803

[Term]
id: CHEBI:41766
name: 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea
is_a: CHEBI:46869
is_a: CHEBI:38418
is_a: CHEBI:46920

[Term]
id: CHEBI:44239
name: 4-(\{[(4-methylpiperazin-1-yl)amino]carbothioyl\}amino)benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:46920

[Term]
id: CHEBI:48228
name: semicarbazido group
synonym: "-NH-NH-CO-NH2" RELATED [IUPAC:]
synonym: "semicarbazido" RELATED [IUPAC:]
synonym: "H2N-CO-NH-NH-" RELATED [IUPAC:]
synonym: "2-carbamoylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(aminocarbonyl)hydrazin-1-yl" RELATED [IUPAC:]
synonym: "CH4N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48223
name: C-aminocarbonohydrazonoyl group
is_a: CHEBI:33456

[Term]
id: CHEBI:48244
name: 2-(aminomethylidene)hydrazinyl group
is_a: CHEBI:33456

[Term]
id: CHEBI:52610
name: 2-(2-hydroxybenzoyl)hydrazinecarboxamide
def: "A carbohydrazide that has formula C8H9N3O3." []
synonym: "N-acylaminosalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "1-(2-hydroxybenzoyl)semicarbazide" RELATED [IUPAC:]
synonym: "N-acylaminosalicylhydrazine" RELATED [SUBMITTER:]
synonym: "2-(2-hydroxybenzoyl)hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acylaminosalicylhydrazide" RELATED [SUBMITTER:]
synonym: "H3amshz" RELATED [SUBMITTER:]
synonym: "C8H9N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9N3O3/c9-8(14)11-10-7(13)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,13)(H3,9,11,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDFHGBSRSRDAFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:38927
name: pelitinib
def: "An aminoquinoline that has formula C24H23ClFN5O2." []
synonym: "EKB-569" RELATED [ChemIDplus:]
synonym: "(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:]
synonym: "Pelitinib" EXACT [ChemIDplus:]
synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H23ClFN5O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVUNYSQLFKLYNI-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36709
is_a: CHEBI:18379
is_a: CHEBI:29347

[Term]
id: CHEBI:39085
name: linkable pelitinib analogue
def: "An analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl." []
synonym: "6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25ClFN5O2" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJCJFPLICHHEEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36709
is_a: CHEBI:29347
is_a: CHEBI:18379
is_a: CHEBI:37143
is_a: CHEBI:36683

[Term]
id: CHEBI:49375
name: dasatinib
alt_id: CHEBI:49372
alt_id: CHEBI:38943
def: "A N-(2-hydroxyethyl)piperazine that has formula C22H26ClN7O2S." []
synonym: "dasatinib" RELATED INN [ChEBI:]
synonym: "dasatinibum" RELATED INN [ChEBI:]
synonym: "N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE" RELATED [PDBeChem:]
synonym: "BMS Dasatinib" RELATED [ChEBI:]
synonym: "N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26ClN7O2S" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBNZXTGUTAYRHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:32863
is_a: CHEBI:38418
is_a: CHEBI:39447
is_a: CHEBI:29347
is_a: CHEBI:46848
is_a: CHEBI:46851

[Term]
id: CHEBI:38940
name: sunitinib
def: "A pyrrole that has formula C22H27FN4O2." []
synonym: "SU-11248" RELATED [ChEBI:]
synonym: "sunitinib" RELATED INN [ChEBI:]
synonym: "Sutent" RELATED [ChemIDplus:]
synonym: "Sunitinib" EXACT [ChemIDplus:]
synonym: "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sunitinibum" RELATED INN [ChEBI:]
synonym: "C22H27FN4O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:29347

[Term]
id: CHEBI:39081
name: linkable sunitinib analogue
def: "An analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl." []
synonym: "N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21FN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJVJBYFEMNIAJZ-ZROIWOOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:29347
is_a: CHEBI:37143
is_a: CHEBI:38459

[Term]
id: CHEBI:16199
name: urea
alt_id: CHEBI:9888
alt_id: CHEBI:46379
alt_id: CHEBI:15292
alt_id: CHEBI:27218
def: "A monocarboxylic acid amide that has formula CH4N2O." []
synonym: "Harnstoff" RELATED [NIST Chemistry WebBook:]
synonym: "carbonyldiamide" RELATED [NIST Chemistry WebBook:]
synonym: "uree" RELATED [ChEBI:]
synonym: "carbamide" RELATED INN [ChEBI:]
synonym: "urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "ur" RELATED [IUPAC:]
synonym: "Karbamid" RELATED [ChEBI:]
synonym: "H2NC(O)NH2" RELATED [ChEBI:]
synonym: "Carbamide" RELATED [KEGG COMPOUND:]
synonym: "Urea" EXACT [KEGG COMPOUND:]
synonym: "UREA" EXACT [PDBeChem:]
synonym: "CH4N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:47857
name: ureas
alt_id: CHEBI:27220
alt_id: CHEBI:36947
synonym: "urea derivatives" RELATED [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:10790
name: methylenediurea
def: "An urea that has formula C3H8N4O2." []
synonym: "methylenediurea" EXACT [UniProt:]
synonym: "1-[(carbamoylamino)methyl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N''-methanediyldiurea" RELATED [IUPAC:]
synonym: "N,N''-methylenebis(urea)" RELATED [ChemIDplus:]
synonym: "N,N''-methylenediurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2-CO-NH-CH2-NH-CO-NH2" RELATED [ChEBI:]
synonym: "C3H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCNC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQVLODRFGIKJHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:15569
name: N-(carboxyaminomethyl)urea
alt_id: CHEBI:12435
alt_id: CHEBI:10837
alt_id: CHEBI:7095
def: "An urea that has formula C3H7N3O3." []
synonym: "ureidomethylcarbamic acid" RELATED [ChEBI:]
synonym: "[(aminocarbonyl)amino]methylcarbamic acid" RELATED [ChEBI:]
synonym: "(carbamoylamino)methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(carbamoylamino)methyl]carbamic acid" RELATED [ChEBI:]
synonym: "N-(Carboxyaminomethyl)urea" EXACT [KEGG COMPOUND:]
synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCNC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEQOQFYJHRGZCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:57415

[Term]
id: CHEBI:16282
name: 2-ureidoglycine
alt_id: CHEBI:9890
alt_id: CHEBI:15294
alt_id: CHEBI:27222
def: "Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen." []
synonym: "2-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-ureidoglycine" RELATED [ChEBI:]
synonym: "amino(carbamoylamino)acetic acid" RELATED [IUPAC:]
synonym: "(+-)-amino(carbamoylamino)acetic acid" RELATED [ChEBI:]
synonym: "(+-)-2-(carbamoylamino)glycine" RELATED [ChEBI:]
synonym: "Ureidoglycine" RELATED [KEGG COMPOUND:]
synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTFWFHCECSOPSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:33704
is_a: CHEBI:24373

[Term]
id: CHEBI:59945
name: (S)-2-ureidoglycine
def: "The (2S)-enantiomer of 2-ureidoglycine." []
synonym: "(2S)-amino(carbamoylamino)ethanoic acid" RELATED [IUPAC:]
synonym: "(2S)-amino(carbamoylamino)acetic acid" RELATED [ChEBI:]
synonym: "(2S)-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-ureidoglycine" RELATED [ChEBI:]
synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTFWFHCECSOPSX-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16282

[Term]
id: CHEBI:15609
name: N-(aminomethyl)urea
alt_id: CHEBI:10873
alt_id: CHEBI:7094
alt_id: CHEBI:12535
def: "An urea that has formula C2H7N3O." []
synonym: "N-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(Aminomethyl)urea" EXACT [KEGG COMPOUND:]
synonym: "C2H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCNC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLDBLDTILPFHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_base_of CHEBI:57431

[Term]
id: CHEBI:47193
name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
is_a: CHEBI:38314
is_a: CHEBI:18379
is_a: CHEBI:47857

[Term]
id: CHEBI:41320
name: 1,3-diphenylurea
def: "An urea that has formula C13H12N2O." []
synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-diphenylurea" RELATED [ChemIDplus:]
synonym: "diphenylcarbamide" RELATED [ChemIDplus:]
synonym: "1,3-DIPHENYLUREA" EXACT [PDBeChem:]
synonym: "N-phenyl-N'-phenylurea" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-diphenylcarbamide" RELATED [ChemIDplus:]
synonym: "carbanilide" RELATED [ChemIDplus:]
synonym: "sym-diphenylurea" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-diphenylurea" RELATED [NIST Chemistry WebBook:]
synonym: "diphenylurea" RELATED [ChemIDplus:]
synonym: "C13H12N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1ccccc1)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWEHVDNNLFDJLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:48347
name: triclocarban
def: "An urea that has formula C13H9Cl3N2O." []
synonym: "TCC" RELATED [ChemIDplus:]
synonym: "Solubacter" RELATED BRAND_NAME [ChemIDplus:]
synonym: "triclocarbanum" RELATED INN [ChemIDplus:]
synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:]
synonym: "Cutisan" RELATED BRAND_NAME [ChemIDplus:]
synonym: "3,4,4'-trichlorodiphenylurea" RELATED [ChemIDplus:]
synonym: "3,4,4'-trichloro carbanilide" RELATED [NIST Chemistry WebBook:]
synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" RELATED [NIST Chemistry WebBook:]
synonym: "Nobacter" RELATED BRAND_NAME [NIST Chemistry WebBook:]
synonym: "3,4,4'-trichlorocarbanilide" RELATED [ChemIDplus:]
synonym: "triclocarban" RELATED INN [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H9Cl3N2O" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:59242
name: flucofuron
def: "A urea derivative having two 4-chloro-3-(trifluoromethyl)phenyl substituents at the N-1 and N-3 positions." []
synonym: "1,3-Bis(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)urea" RELATED [ChemIDplus:]
synonym: "1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H8Cl2F6N2O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABOVRDBEJDIBMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:38805
is_a: CHEBI:38656

[Term]
id: CHEBI:59246
name: sulcofuron
def: "An organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position." []
synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H12Cl4N2O5S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKUMTCOTMQPYTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38656
is_a: CHEBI:47857
is_a: CHEBI:33555
relationship: is_conjugate_acid_of CHEBI:59248

[Term]
id: CHEBI:44969
name: 1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino\}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
is_a: CHEBI:38932
is_a: CHEBI:47857

[Term]
id: CHEBI:47540
name: 3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
is_a: CHEBI:38338
is_a: CHEBI:23981
is_a: CHEBI:47857
is_a: CHEBI:36683

[Term]
id: CHEBI:47539
name: 3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
is_a: CHEBI:36683
is_a: CHEBI:47857
is_a: CHEBI:23981
is_a: CHEBI:38338

[Term]
id: CHEBI:47502
name: 4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino\}-N-ethylpiperidine-1-carboxamide
is_a: CHEBI:36683
is_a: CHEBI:24828
is_a: CHEBI:38338
is_a: CHEBI:47857
is_a: CHEBI:48588
is_a: CHEBI:48592

[Term]
id: CHEBI:39645
name: methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate
is_a: CHEBI:48536
is_a: CHEBI:47857
is_a: CHEBI:36054

[Term]
id: CHEBI:47538
name: N-(3-\{[5-bromo-2-(\{3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl\}amino)pyrimidin-4-yl]amino\}propyl)-2,2-dimethylmalonamide
is_a: CHEBI:38338
is_a: CHEBI:46770
is_a: CHEBI:37141
is_a: CHEBI:47857

[Term]
id: CHEBI:43650
name: 1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl\}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
is_a: CHEBI:46910
is_a: CHEBI:37143
is_a: CHEBI:47857

[Term]
id: CHEBI:43564
name: N-[(4-\{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino\}phenyl)carbonyl]-L-glutamic acid
is_a: CHEBI:38338
is_a: CHEBI:38340
is_a: CHEBI:24315
is_a: CHEBI:48536
is_a: CHEBI:47857

[Term]
id: CHEBI:39854
name: 1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
is_a: CHEBI:47857
is_a: CHEBI:55370

[Term]
id: CHEBI:40038
name: 3-(5-\{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl\}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide
is_a: CHEBI:24829
is_a: CHEBI:47857
is_a: CHEBI:26455
is_a: CHEBI:26151
is_a: CHEBI:22702

[Term]
id: CHEBI:40873
name: N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
is_a: CHEBI:38099
is_a: CHEBI:47857
is_a: CHEBI:25985

[Term]
id: CHEBI:43536
name: 2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
is_a: CHEBI:37143
is_a: CHEBI:38099
is_a: CHEBI:25985
is_a: CHEBI:47857

[Term]
id: CHEBI:46044
name: 1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
is_a: CHEBI:47857
is_a: CHEBI:35716
is_a: CHEBI:38418

[Term]
id: CHEBI:50102
name: N-methyl-N-nitrosurea
alt_id: CHEBI:25565
alt_id: CHEBI:34843
alt_id: CHEBI:50101
def: "An urea that has formula C2H5N3O2." []
synonym: "Methylnitrosourea" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-N-nitrosourea" RELATED [KEGG COMPOUND:]
synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "NMH" RELATED [ChemIDplus:]
synonym: "NMU" RELATED [ChemIDplus:]
synonym: "N-nitroso-N-methylurea" RELATED [ChemIDplus:]
synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "MNU" RELATED [ChemIDplus:]
synonym: "Methylnitrosoharnstoff" RELATED [ChEBI:]
synonym: "N-Methyl-N-nitrosoharnstoff" RELATED [ChEBI:]
synonym: "1-nitroso-1-methylurea" RELATED [ChemIDplus:]
synonym: "methylnitrosouree" RELATED [ChemIDplus:]
synonym: "N-methyl-N-nitrosouree" RELATED [ChEBI:]
synonym: "N-Nitroso-N-methylharnstoff" RELATED [ChEBI:]
synonym: "N-methyl-N-nitrosocarbamide" RELATED [ChemIDplus:]
synonym: "nitrosomethylurea" RELATED [NIST Chemistry WebBook:]
synonym: "N-nitroso-N-methyluree" RELATED [ChEBI:]
synonym: "N-nitrosomethylurea" RELATED [NIST Chemistry WebBook:]
synonym: "N-nitroso-N-methylcarbamide" RELATED [NIST Chemistry WebBook:]
synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(N=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRKWMRDKSOPRRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:44423
name: hydroxyurea
alt_id: CHEBI:44420
alt_id: CHEBI:5816
def: "An urea that has formula CH4N2O2." []
synonym: "N-HYDROXYUREA" RELATED [PDBeChem:]
synonym: "carbamohydroximic acid" RELATED [ChemIDplus:]
synonym: "Hydroxycarbamid" RELATED [ChEBI:]
synonym: "hydrea" RELATED [ChemIDplus:]
synonym: "Hydroxyharnstoff" RELATED [ChEBI:]
synonym: "Hydroxyurea" EXACT [KEGG COMPOUND:]
synonym: "carbamoyl oxime" RELATED [ChemIDplus:]
synonym: "carbamyl hydroxamate" RELATED [ChemIDplus:]
synonym: "hydroxycarbamide" RELATED [ChemIDplus:]
synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamohydroxamic acid" RELATED [ChemIDplus:]
synonym: "oxyurea" RELATED [ChemIDplus:]
synonym: "Hydroxycarbamide" RELATED [KEGG COMPOUND:]
synonym: "N-carbamoylhydroxylamine" RELATED [ChemIDplus:]
synonym: "CH4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:16582
name: oxaluric acid
alt_id: CHEBI:14706
alt_id: CHEBI:7816
alt_id: CHEBI:25737
def: "A 2-oxo monocarboxylic acid that has formula C3H4N2O4." []
synonym: "ureido(oxo)acetic acid" RELATED [ChEBI:]
synonym: "carbamoylamino(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxalureate" RELATED [KEGG COMPOUND:]
synonym: "Oxaluric acid" EXACT [KEGG COMPOUND:]
synonym: "Monooxalylurea" RELATED [KEGG COMPOUND:]
synonym: "Oxalurate" RELATED [KEGG COMPOUND:]
synonym: "onooxalylurea" RELATED [ChEBI:]
synonym: "oxal" RELATED [ChEBI:]
synonym: "C3H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBHMRBRLOJJAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:57824

[Term]
id: CHEBI:51570
name: biotins
def: "Compounds containing a biotin (5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid) skeleton." []
is_a: CHEBI:25384
is_a: CHEBI:47857
is_a: CHEBI:38295
is_a: CHEBI:38297

[Term]
id: CHEBI:15956
name: biotin
alt_id: CHEBI:41236
alt_id: CHEBI:22882
alt_id: CHEBI:22884
alt_id: CHEBI:13905
alt_id: CHEBI:3108
def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." []
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "biotine" RELATED INN [ChemIDplus:]
synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB:]
synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB:]
synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB:]
synonym: "biotinum" RELATED INN [ChemIDplus:]
synonym: "biotina" RELATED INN [ChemIDplus:]
synonym: "vitamin B7" RELATED [NIST Chemistry WebBook:]
synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB:]
synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB:]
synonym: "D-(+)-biotin" RELATED [NIST Chemistry WebBook:]
synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB:]
synonym: "BIOTIN" EXACT [PDBeChem:]
synonym: "Biotin" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme R" RELATED [KEGG COMPOUND:]
synonym: "Vitamin H" RELATED [KEGG COMPOUND:]
synonym: "D-Biotin" RELATED [KEGG COMPOUND:]
synonym: "C10H16N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51570
relationship: is_conjugate_acid_of CHEBI:57586

[Term]
id: CHEBI:15516
name: biotinyl-CoA
alt_id: CHEBI:13908
alt_id: CHEBI:3111
alt_id: CHEBI:22886
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "biotinyl-coenzyme A" RELATED [ChEBI:]
synonym: "Biotinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H50N9O18P3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CS[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNMONPKUDXWVKE-OLABLILRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57370

[Term]
id: CHEBI:3110
name: biotinyl-5'-AMP
def: "A biotin that has formula C20H28N7O9PS." []
synonym: "Biotinyl-5'-AMP" EXACT [KEGG COMPOUND:]
synonym: "5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28N7O9PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTQCSTJVMLODHM-RHCAYAJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021
is_a: CHEBI:51570
relationship: is_conjugate_acid_of CHEBI:62414

[Term]
id: CHEBI:16615
name: biotin amide
alt_id: CHEBI:13906
alt_id: CHEBI:3109
alt_id: CHEBI:22883
def: "A biotin that has formula C10H17N3O2S." []
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "biotinamide" RELATED [ChemIDplus:]
synonym: "Biotin amide" EXACT [KEGG COMPOUND:]
synonym: "C10H17N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFLVBMBRLSCJAI-ZKWXMUAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:51570

[Term]
id: CHEBI:62193
name: biotin sulfoxide
def: "A sulfoxide that is the S-oxide of biotin." []
synonym: "biotin S-oxide" RELATED [ChEBI:]
synonym: "5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CS(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCSKCIQYNAOBNQ-YBSFLMRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51570
relationship: is_conjugate_acid_of CHEBI:62046
is_a: CHEBI:35813

[Term]
id: CHEBI:51804
name: imidocarb
def: "An urea that has formula C19H20N6O." []
synonym: "1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff" RELATED [ChemIDplus:]
synonym: "imidocarbe" RELATED INN [ChemIDplus:]
synonym: "1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea" RELATED [ChemIDplus:]
synonym: "1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidocarbum" RELATED INN [ChemIDplus:]
synonym: "N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea" RELATED [ChemIDplus:]
synonym: "imidocarbo" RELATED INN [ChemIDplus:]
synonym: "imidocarb" RELATED INN [ChemIDplus:]
synonym: "C19H20N6O" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCEVFJUWLLRELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:51805
name: imidurea
def: "An urea that has formula C11H16N8O8." []
synonym: "imidazolidinyl urea" RELATED [ChemIDplus:]
synonym: "Germall 115" RELATED BRAND_NAME [ChemIDplus:]
synonym: "N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)" RELATED [ChemIDplus:]
synonym: "methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)" RELATED [ChemIDplus:]
synonym: "C11H16N8O8" RELATED FORMULA [ChEBI:]
synonym: "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTXEAQXZGPWFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:23995
name: N-ethyl-N-nitrosourea
def: "A urea compound having ethyl and nitroso substituents in the 1-position." []
synonym: "ENU" RELATED [ChemIDplus:]
synonym: "Aethylnitroso-harnstoff" RELATED [ChemIDplus:]
synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethyl-N-nitroso-urea" RELATED [ChemIDplus:]
synonym: "1-Ethyl-1-nitrosourea" RELATED [ChemIDplus:]
synonym: "Ethyl nitrosourea" RELATED [ChemIDplus:]
synonym: "N-Ethyl-N-nitroso carbamide" RELATED [ChemIDplus:]
synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Ethylnitrosourea" RELATED [ChemIDplus:]
synonym: "NEU" RELATED [NIST Chemistry WebBook:]
synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(N=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUSGACRLAFQQRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:35800

[Term]
id: CHEBI:36954
name: condensed ureas
is_a: CHEBI:47857

[Term]
id: CHEBI:18138
name: biuret
alt_id: CHEBI:22903
alt_id: CHEBI:3135
alt_id: CHEBI:13916
def: "A compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed." []
synonym: "2-imidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "allophanamide" RELATED [ChemIDplus:]
synonym: "imidodicarbonic diamide" RELATED [NIST Chemistry WebBook:]
synonym: "dicarbonimidic diamide" RELATED [NIST Chemistry WebBook:]
synonym: "ureidoformamide" RELATED [ChemIDplus:]
synonym: "carbamoylurea" RELATED [ChemIDplus:]
synonym: "(aminocarbonyl)urea" RELATED [ChemIDplus:]
synonym: "carbamoylurea" RELATED [ChEBI:]
synonym: "Biuret" EXACT [KEGG COMPOUND:]
synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHJMTUPIZMNBFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36954

[Term]
id: CHEBI:59101
name: 1,3,5-tris(6-isocyanatohexyl)biuret
def: "A derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." []
synonym: "Tris(isocyanatohexyl)biuret" RELATED [ChemIDplus:]
synonym: "N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamide" RELATED [ChEBI:]
synonym: "hexamethylene diisocyanate biuret" RELATED [ChemIDplus:]
synonym: "Tris(6-isocyanatohexyl) biuret" RELATED [ChemIDplus:]
synonym: "N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HDI-BT" RELATED [ChEBI:]
synonym: "C23H38N6O5" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKOWXXDOHMJOMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59160

[Term]
id: CHEBI:36955
name: triuret
def: "A condensed urea that has formula C3H6N4O3." []
synonym: "diimidotricarbonic diamide" RELATED [ChemIDplus:]
synonym: "carbonyldiurea" RELATED [ChemIDplus:]
synonym: "N,N'-bis(aminocarbonyl)urea" RELATED [ChemIDplus:]
synonym: "dicarbamylurea" RELATED [ChemIDplus:]
synonym: "triuret" EXACT [IUPAC:]
synonym: "tricarbonodiimidic diamide" RELATED [ChEBI:]
synonym: "2,4-diimidotricarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNVQBUHCOYRLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36954

[Term]
id: CHEBI:36956
name: tetrauret
def: "A condensed urea that has formula C4H7N5O4." []
synonym: "2,4,6-triimidotetracarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminocarbonyl)tricarbonodiimidic diamide" RELATED [IUPAC:]
synonym: "tetrauret" EXACT [IUPAC:]
synonym: "C4H7N5O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVQZQLYGXXOJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36954

[Term]
id: CHEBI:3286
name: cabergoline
def: "(8R)-Ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by allyl, and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia." []
synonym: "cabergoline" RELATED INN [ChemIDplus:]
synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cabergolinum" RELATED INN [ChemIDplus:]
synonym: "Cabergoline" EXACT [KEGG COMPOUND:]
synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide" RELATED [ChEBI:]
synonym: "1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea" RELATED [ChEBI:]
synonym: "(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide" RELATED [ChEBI:]
synonym: "cabergolina" RELATED INN [ChemIDplus:]
synonym: "1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea" RELATED [ChemIDplus:]
synonym: "1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea" RELATED [ChEBI:]
synonym: "C26H37N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:59445
name: chlormerodrin
def: "Urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans." []
synonym: "chlormerodrin" RELATED INN [ChemIDplus:]
synonym: "chlormerodrina" RELATED INN [ChemIDplus:]
synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlormerodrinum" RELATED INN [ChemIDplus:]
synonym: "1-[3-(chloromercuri)-2-methoxypropyl]urea" RELATED [ChemIDplus:]
synonym: "chlormerodrine" RELATED INN [ChemIDplus:]
synonym: "{3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury" RELATED [ChemIDplus:]
synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(CNC(N)=O)C[Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJFGVYCULWBXKF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25706
is_a: CHEBI:47857

[Term]
id: CHEBI:59455
name: chlormerodrin ((197)Hg)
def: "Chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function." []
synonym: "3-ureido-2-methoxypropyl((197)Hg)mercury(II) chloride" RELATED [ChEBI:]
synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((197)Hg)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloro(2-methoxy-3-ureidopropyl)((197)Hg)mercury(II)" RELATED [ChEBI:]
synonym: "chlormerodrin (197Hg)" RELATED INN [KEGG DRUG:]
synonym: "chlormerodrin Hg 197" RELATED [KEGG DRUG:]
synonym: "C4H9ClHgO" RELATED FORMULA [ChEBI:]
synonym: "COC(C)C[197Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVUKSLOWICFXTO-WUYZZQIKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59445

[Term]
id: CHEBI:59462
name: chlormerodrin ((203)Hg)
def: "Chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function." []
synonym: "chlormerodrin (203Hg)" RELATED [ChEBI:]
synonym: "chlormerodrin Hg 203" RELATED [KEGG DRUG:]
synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((203)Hg)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ureido-2-methoxypropyl((203)Hg)mercury(II) chloride" RELATED [ChEBI:]
synonym: "chloro(2-methoxy-3-ureidopropyl)((203)Hg)mercury(II)" RELATED [ChEBI:]
synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(CNC(N)=O)C[203Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJFGVYCULWBXKF-NGAFWABFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59445

[Term]
id: CHEBI:3650
name: chlorpropamide
alt_id: CHEBI:108516
def: "Urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl and a hydrogen attached to the other nitrogen is substituted by propyl. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification." []
synonym: "N-(4-chlorophenylsulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:]
synonym: "1-(p-chlorophenylsulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:]
synonym: "chlorpropamide" RELATED INN [ChemIDplus:]
synonym: "clorpropamida" RELATED INN [ChemIDplus:]
synonym: "n-propyl-N'-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:]
synonym: "1-(p-chlorobenzenesulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:]
synonym: "N-(p-chlorobenzenesulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:]
synonym: "chlorpropamidum" RELATED INN [ChemIDplus:]
synonym: "1-propyl-3-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:]
synonym: "n-propyl-N'-p-chlorophenylsulfonylcarbamide" RELATED [NIST Chemistry WebBook:]
synonym: "4-chloro-N-((propylamino)carbonyl)benzenesulfonamide" RELATED [ChEMBL:]
synonym: "CHLORPROPAMIDE" EXACT [ChEMBL:]
synonym: "4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide" RELATED [ChEMBL:]
synonym: "C10H13ClN2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKWGIWYCVPQPMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:35358

[Term]
id: CHEBI:59889
name: ureidoperacrylic acid
def: "The peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group." []
synonym: "ureidoacrylate peracid" RELATED [ChEBI:]
synonym: "(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N\\C=C/C(=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJFKXWQDHFYKFK-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52094
is_a: CHEBI:47857

[Term]
id: CHEBI:59890
name: ureidoacrylic acid
def: "The (Z)-3-ureido derivative of acrylic acid." []
synonym: "(Z)-3-ureido-2-propenoic acid" RELATED [SUBMITTER:]
synonym: "(2Z)-3-(carbamoylamino)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDSSVQWHYUVDDF-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:59891

[Term]
id: CHEBI:57714
name: 2-ureidoglycine zwitterion
def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine." []
synonym: "ureidoglycine" RELATED [UniProt:]
synonym: "(+-)-2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "ammonio(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "(+-)-2-ureidoglycine zwitterion" RELATED [ChEBI:]
synonym: "(+-)-ammonio(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "azaniumyl(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTFWFHCECSOPSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:35238

[Term]
id: CHEBI:59947
name: (S)-2-ureidoglycine zwitterion
def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine." []
synonym: "(S)-2-ureidoglycine" RELATED [UniProt:]
synonym: "(2S)-ammonio(carbamoylamino)ethanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-azaniumyl-2-(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "(S)-ammonio(carbamoylamino)acetate" RELATED [ChEBI:]
synonym: "C3H7N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTFWFHCECSOPSX-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57714

[Term]
id: CHEBI:116509
name: diuron
def: "Urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group." []
synonym: "N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:]
synonym: "1,1-dimethyl-3-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:]
synonym: "3-(3,4-dichlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3,4-dichlorophenyl)-N',N'-dimethylurea" RELATED [ChemIDplus:]
synonym: "N'-(3,4-dichlorophenyl)-N,N-dimethylurea" RELATED [ChemIDplus:]
synonym: "3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff" RELATED [ChemIDplus:]
synonym: "1-(3,4-dichlorophenyl)-3,3-dimethyluree" RELATED [ChemIDplus:]
synonym: "DCMU" RELATED [ChEBI:]
synonym: "3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea" RELATED [ChEMBL:]
synonym: "1-(3,4-dichlorophenyl)-3,3-dimethylurea" RELATED [ChemIDplus:]
synonym: "C9H10Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:28909
name: iprodione
alt_id: CHEBI:24871
alt_id: CHEBI:8902
def: "Imidazolidine-2,4-dione in in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used under the trade name Rovral on fruit and vegetable crops affected by Botrytis bunch rot, brown rot, Sclerotinia and other fungal diseases. It is also used as a nematicide." []
synonym: "3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide" RELATED [ChemIDplus:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [UM-BBD:]
synonym: "3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide" RELATED [ChemIDplus:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide" RELATED [IUPAC:]
synonym: "Rovral" RELATED BRAND_NAME [ChEBI:]
synonym: "3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [ChemIDplus:]
synonym: "Iprodione" EXACT [KEGG COMPOUND:]
synonym: "CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628
is_a: CHEBI:47857
is_a: CHEBI:22712

[Term]
id: CHEBI:30865
name: dihydroorotic acid
def: "A pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine." []
synonym: "5,6-dihydro-orotic acid" RELATED [ChEBI:]
synonym: "4,5-dihydroorotic acid" RELATED [ChemIDplus:]
synonym: "Hydroorotic acid" RELATED [ChemIDplus:]
synonym: "2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-dihydroortotic acid" RELATED [ChEBI:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30867
is_a: CHEBI:47857
is_a: CHEBI:33257
is_a: CHEBI:25384
is_a: CHEBI:26447

[Term]
id: CHEBI:30866
name: (R)-dihydroorotic acid
def: "A dihydroorotic acid that has formula C5H6N2O4." []
synonym: "(4R)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4,5-dihydroorotic acid" RELATED [ChEBI:]
synonym: "4,5-dihydro-D-orotic acid" RELATED [ChEBI:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30865

[Term]
id: CHEBI:17025
name: (S)-dihydroorotic acid
alt_id: CHEBI:18778
alt_id: CHEBI:417
def: "A dihydroorotic acid that has formula C5H6N2O4." []
synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4,5-dihydroorotic acid" RELATED [ChEBI:]
synonym: "L-Dihydroorotic acid" RELATED [KEGG COMPOUND:]
synonym: "Dihydro-L-orotic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30865
relationship: is_conjugate_acid_of CHEBI:30864

[Term]
id: CHEBI:62173
name: DP-987
def: "A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group." []
synonym: "DP-987" EXACT [PDB:]
synonym: "(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25Cl2N5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)-c1ccc2CN[C@@H](Cc2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMUVVEBHULJOFP-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:47857
is_a: CHEBI:15705
is_a: CHEBI:36683
is_a: CHEBI:24922

[Term]
id: CHEBI:49006
name: N-acetylcitrulline
def: "An N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline." []
synonym: "2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:]
synonym: "2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-acetyl-N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N3O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:25384
is_a: CHEBI:21575

[Term]
id: CHEBI:49002
name: N-acetyl-L-citrulline
alt_id: CHEBI:49001
alt_id: CHEBI:44544
def: "The L-enantiomer of N-acetylcitrulline." []
synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:]
synonym: "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" RELATED [PDBeChem:]
synonym: "C8H15N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49006
relationship: is_conjugate_acid_of CHEBI:58765
is_a: CHEBI:21545

[Term]
id: CHEBI:38494
name: benzoylurea insecticide
synonym: "benzoylurea insecticides" RELATED [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:34703
name: diflubenzuron
def: "A benzoylurea insecticide that has formula C14H9ClF2N2O2." []
synonym: "Diflubenzuron" EXACT [KEGG COMPOUND:]
synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" RELATED [KEGG COMPOUND:]
synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [ChEBI:]
synonym: "difluron" RELATED [NIST Chemistry WebBook:]
synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "C14H9ClF2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39370
name: chlorfluazuron
def: "A benzoylurea insecticide that has formula C20H9Cl3F5N3O3." []
synonym: "Chlorfluazuron" EXACT [ChemIDplus:]
synonym: "N-[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H9Cl3F5N3O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UISUNVFOGSJSKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494
is_a: CHEBI:25705
is_a: CHEBI:38804

[Term]
id: CHEBI:39375
name: flucycloxuron
def: "A benzoylurea insecticide that has formula C25H20ClF2N3O3." []
synonym: "N-({4-[({[(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flucycloxuron" EXACT [ChemIDplus:]
synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39376
name: (E)-flucycloxuron
def: "A flucycloxuron that has formula C25H20ClF2N3O3." []
synonym: "N-({4-[({[(1E)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(/C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-UQRQXUALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39375

[Term]
id: CHEBI:39377
name: (Z)-flucycloxuron
def: "A flucycloxuron that has formula C25H20ClF2N3O3." []
synonym: "N-({4-[({[(1Z)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(\\C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-SXBRIOAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39375

[Term]
id: CHEBI:39382
name: flufenoxuron
def: "A benzoylurea insecticide that has formula C21H11ClF6N2O3." []
synonym: "Flufenoxuron" EXACT [ChemIDplus:]
synonym: "N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide" RELATED [ChemIDplus:]
synonym: "N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H11ClF6N2O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYLHNOVXKPXDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39383
name: hexaflumuron
def: "A benzoylurea insecticide that has formula C16H8Cl2F6N2O3." []
synonym: "1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexaflumuron" EXACT [ChemIDplus:]
synonym: "C16H8Cl2F6N2O3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGNPBRKPHBKNKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494
is_a: CHEBI:38804
is_a: CHEBI:25705

[Term]
id: CHEBI:39384
name: lufenuron
def: "A benzoylurea insecticide that has formula C17H8Cl2F8N2O3." []
synonym: "N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:]
synonym: "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "Fluphenacur" RELATED [ChemIDplus:]
synonym: "Lufenuron" EXACT [ChemIDplus:]
synonym: "N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H8Cl2F8N2O3" RELATED FORMULA [ChEBI:]
synonym: "FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWPJGUXAGUPAHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39385
name: novaluron
def: "A benzoylurea insecticide that has formula C17H9ClF8N2O4." []
synonym: "N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide" RELATED [IUPAC:]
synonym: "N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Novaluron" EXACT [ChemIDplus:]
synonym: "Rimon" RELATED [ChemIDplus:]
synonym: "C17H9ClF8N2O4" RELATED FORMULA [ChEBI:]
synonym: "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJPPVKZQTLUDBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39386
name: noviflumuron
def: "A benzoylurea insecticide that has formula C17H7Cl2F9N2O3." []
synonym: "N-{[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Noviflumuron" EXACT [ChemIDplus:]
synonym: "N-({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:]
synonym: "C17H7Cl2F9N2O3" RELATED FORMULA [ChEBI:]
synonym: "FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTYGAJLZOJPJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39387
name: teflubenzuron
def: "A benzoylurea insecticide that has formula C14H6Cl2F4N2O2." []
synonym: "Teflubenzuron" EXACT [ChemIDplus:]
synonym: "N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [IUPAC:]
synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H6Cl2F4N2O2" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJDWRQLODFKPEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:39388
name: triflumuron
def: "A benzoylurea insecticide that has formula C15H10ClF3N2O3." []
synonym: "1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea" RELATED [ChemIDplus:]
synonym: "2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide" RELATED [IUPAC:]
synonym: "Triflumuron" EXACT [ChemIDplus:]
synonym: "C15H10ClF3N2O3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAIPTRIXGHTTNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38494

[Term]
id: CHEBI:63249
name: (Z)-2-methylureidoperacrylic acid
def: "The peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group." []
synonym: "(Z)-2-methyl-ureidoperacrylic acid" RELATED [UniProt:]
synonym: "(2Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-methyl-ureidoacrylate peracid" RELATED [SUBMITTER:]
synonym: "C5H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(=C\\NC(N)=O)C(=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHIKATUDZMBUJC-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52094
is_a: CHEBI:47857

[Term]
id: CHEBI:3423
name: carmustine
def: "An urea that has formula C5H9Cl2N3O2." []
synonym: "N,N'-Bis(2-chloroethyl)-N-nitrosourea" RELATED [ChemIDplus:]
synonym: "Bicnu (TN)" RELATED [KEGG DRUG:]
synonym: "Gliadel" RELATED [ChemIDplus:]
synonym: "1,3-bis(2-chloroethyl)-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carmustine" EXACT [KEGG DRUG:]
synonym: "C5H9Cl2N3O2" RELATED FORMULA [KEGG DRUG:]
synonym: "ClCCNC(=O)N(CCCl)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:31654
name: gliclazide
def: "An urea that has formula C15H21N3O3S." []
synonym: "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glimicron" RELATED [ChemIDplus:]
synonym: "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "Gliclazide" EXACT [ChemIDplus:]
synonym: "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "C15H21N3O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOVGTQGAOIONJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:10112
name: zileuton
def: "A 1-benzothiophene that has formula C11H12N2O2S." []
synonym: "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea" RELATED [ChEBI:]
synonym: "Leutrol" RELATED [ChemIDplus:]
synonym: "Zileuton" EXACT [KEGG DRUG:]
synonym: "1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea" RELATED [ChEBI:]
synonym: "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea" RELATED [ChemIDplus:]
synonym: "Zyflo (TN)" RELATED [KEGG DRUG:]
synonym: "C11H12N2O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(N(O)C(N)=O)c1cc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35858
is_a: CHEBI:47857
is_a: CHEBI:38836

[Term]
id: CHEBI:16481
name: N-(hydroxymethyl)urea
alt_id: CHEBI:12536
alt_id: CHEBI:21483
alt_id: CHEBI:7097
def: "An urea that has formula C2H6N2O2." []
synonym: "methylol urea" RELATED [ChemIDplus:]
synonym: "1-(hydroxymethyl)urea" RELATED [ChemIDplus:]
synonym: "methylolurea" RELATED [ChemIDplus:]
synonym: "mono(hydroxymethyl)urea" RELATED [ChemIDplus:]
synonym: "monomethylolurea" RELATED [ChemIDplus:]
synonym: "(hydroxymethyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(Hydroxymethyl)urea" EXACT [KEGG COMPOUND:]
synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGGLHLAESQEWCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:9889
name: urea-1-carboxylic acid
def: "An urea that has formula C2H4N2O3." []
synonym: "(aminocarbonyl)carbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Urea-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "Allophanate" RELATED [KEGG COMPOUND:]
synonym: "allophanic acid" RELATED [UniProt:]
synonym: "Allophanic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H4N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVWRKZWQTYIKIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:15832

[Term]
id: CHEBI:48083
name: carbamoylcarbamoyl group
is_a: CHEBI:33456

[Term]
id: CHEBI:15832
name: urea-1-carboxylate
alt_id: CHEBI:15293
alt_id: CHEBI:27219
def: "An urea that has formula C2H3N2O3." []
synonym: "(aminocarbonyl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVWRKZWQTYIKIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_base_of CHEBI:9889

[Term]
id: CHEBI:26831
name: N,N''-sulfonyldiurea
def: "A sulfuric amide that has formula C2H6N4O4S." []
synonym: "N,N''-Sulfonylbisurea" RELATED [ChemIDplus:]
synonym: "N,N''-sulfonyldiurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfonylurea" RELATED [ChemIDplus:]
synonym: "sulfonylurea" RELATED [ChEBI:]
synonym: "C2H6N4O4S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NS(=O)(=O)NC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRCPVGIMMWPWGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38038
is_a: CHEBI:47857

[Term]
id: CHEBI:5383
name: glimepiride
synonym: "Glimepiride" EXACT [KEGG COMPOUND:]
synonym: "Amaryl" RELATED [ChemIDplus:]
synonym: "1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea" RELATED [ChemIDplus:]
synonym: "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIGIZIANZCJQQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:28052
name: acetohexamide
alt_id: CHEBI:22175
alt_id: CHEBI:2395
def: "An urea that has formula C15H20N2O4S." []
synonym: "Dymelor" RELATED [ChemIDplus:]
synonym: "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:]
synonym: "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea" RELATED [ChemIDplus:]
synonym: "Acetohexamide" EXACT [KEGG COMPOUND:]
synonym: "4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:36957
name: selenourea
def: "An urea that has formula CH4N2Se." []
synonym: "selenourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NC(Se)NH2" RELATED [ChEBI:]
synonym: "Selenoharnstoff" RELATED [ChEBI:]
synonym: "carbamimidoselenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-selenourea" RELATED [ChemIDplus:]
synonym: "CH4N2Se" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYKVLICPFCEZOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:36946
name: thiourea
alt_id: CHEBI:46065
alt_id: CHEBI:29331
alt_id: CHEBI:35015
def: "The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur." []
synonym: "thiocarbamide" RELATED [NIST Chemistry WebBook:]
synonym: "carbonothioic diamide" RELATED [IUPAC:]
synonym: "Thiokarbamid" RELATED [ChEBI:]
synonym: "aminothiocarboxamide" RELATED [ChEBI:]
synonym: "2-thiourea" RELATED [ChemIDplus:]
synonym: "thiocarbonic acid diamide" RELATED [ChemIDplus:]
synonym: "Thiocarbamid" RELATED [ChEBI:]
synonym: "aminothioamide" RELATED [ChEBI:]
synonym: "Thioharnstoff" RELATED [ChEBI:]
synonym: "THIOUREA" EXACT [PDBeChem:]
synonym: "thiourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "tu" RELATED [IUPAC:]
synonym: "H2NC(S)NH2" RELATED [ChEBI:]
synonym: "Thiourea" EXACT [KEGG COMPOUND:]
synonym: "CH4N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(N)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:51276

[Term]
id: CHEBI:34391
name: (4-bromophenyl)thiourea
def: "A thiourea that has formula C7H7BrN2S." []
synonym: "4-bromophenyl thiourea" RELATED [ChemIDplus:]
synonym: "4-Bromophenylthiourea" RELATED [KEGG COMPOUND:]
synonym: "1-(4-bromophenyl)thiourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(p-bromophenyl)-2-thiourea" RELATED [ChemIDplus:]
synonym: "(4-bromophenyl)thiourea" EXACT [ChemIDplus:]
synonym: "p-bromophenylthiourea" RELATED [ChemIDplus:]
synonym: "N-p-Bromophenylthiourea" RELATED [KEGG COMPOUND:]
synonym: "C7H7BrN2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=S)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRVQULNOKCOGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51276

[Term]
id: CHEBI:48225
name: carbamothioyl group
is_a: CHEBI:33456

[Term]
id: CHEBI:5441
name: glyburide
def: "An urea that has formula C23H28ClN3O5S." []
synonym: "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:]
synonym: "glibenclamidum" RELATED INN [DrugBank:]
synonym: "Diabeta" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "glibenclamide" RELATED INN [KEGG DRUG:]
synonym: "Glynase" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Glyburide" EXACT [KEGG COMPOUND:]
synonym: "Micronase" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:]
synonym: "glibenclamida" RELATED INN [DrugBank:]
synonym: "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" RELATED [ChemIDplus:]
synonym: "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28ClN3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:27999
name: tolbutamide
alt_id: CHEBI:9616
alt_id: CHEBI:27019
def: "An urea that has formula C12H18N2O3S." []
synonym: "N-Butyl-N'-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "1-Butyl-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "N-Butyl-N'-(4-methylphenylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "Orinase (TN)" RELATED [KEGG DRUG:]
synonym: "N-(4-Methylphenylsulfonyl)-N'-butylurea" RELATED [ChemIDplus:]
synonym: "N-n-Butyl-N'-tosylurea" RELATED [ChemIDplus:]
synonym: "1-Butyl-3-(p-methylphenylsulfonyl)urea" RELATED [ChemIDplus:]
synonym: "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Butyl-3-tosylurea" RELATED [ChemIDplus:]
synonym: "Tolbutamide" EXACT [KEGG COMPOUND:]
synonym: "C12H18N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:38214
name: monuron
def: "An urea that has formula C9H11ClN2O." []
synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" RELATED [IUPAC:]
synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" RELATED [ChemIDplus:]
synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" RELATED [NIST Chemistry WebBook:]
synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" RELATED [ChemIDplus:]
synonym: "CMU" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" RELATED [ChemIDplus:]
synonym: "3-(4-chlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11ClN2O" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)C(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMLIZLVNXIYGCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:15676
name: allantoin
alt_id: CHEBI:13761
alt_id: CHEBI:2594
alt_id: CHEBI:22354
def: "An imidazolidine-2,4-dione that has formula C4H6N4O3." []
synonym: "N-(2,5-dioxoimidazolidin-4-yl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "allantoin" EXACT [UniProt:]
synonym: "5-Ureidohydantoin" RELATED [KEGG COMPOUND:]
synonym: "Glyoxyldiureide" RELATED [KEGG COMPOUND:]
synonym: "Allantoin" EXACT [KEGG COMPOUND:]
synonym: "(2,5-dioxo-4-imidazolidinyl)urea" RELATED [ChEBI:]
synonym: "5-ureidohydantoin" RELATED [ChEBI:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC1NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:24628

[Term]
id: CHEBI:15677
name: (R)-(-)-allantoin
alt_id: CHEBI:298
alt_id: CHEBI:18640
alt_id: CHEBI:10962
def: "An allantoin that has formula C4H6N4O3." []
synonym: "N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Allantoin" RELATED [KEGG COMPOUND:]
synonym: "(R)(-)-Allantoin" RELATED [KEGG COMPOUND:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15676

[Term]
id: CHEBI:15678
name: (S)-(+)-allantoin
alt_id: CHEBI:11024
alt_id: CHEBI:18724
alt_id: CHEBI:366
def: "An allantoin that has formula C4H6N4O3." []
synonym: "N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)(+)-allantoin" RELATED [ChEBI:]
synonym: "(S)-Allantoin" RELATED [KEGG COMPOUND:]
synonym: "(S)(+)-Allantoin" RELATED [KEGG COMPOUND:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15676

[Term]
id: CHEBI:30837
name: allantoic acid
alt_id: CHEBI:22353
alt_id: CHEBI:2593
def: "An urea that has formula C4H8N4O4." []
synonym: "bis(carbamoylamino)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(aminocarbonyl)amino]acetic acid" RELATED [ChEBI:]
synonym: "diureidoacetic acid" RELATED [ChemIDplus:]
synonym: "Allantoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:17536

[Term]
id: CHEBI:27580
name: 5-ureidoimidazole-4-carboxylic acid
alt_id: CHEBI:2126
alt_id: CHEBI:20631
def: "An imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position." []
synonym: "5-(carbamoylamino)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Ureido-4-imidazole carboxylate" RELATED [KEGG COMPOUND:]
synonym: "4-Ureido-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQSKWIHIUOGLHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38306
is_a: CHEBI:47857

[Term]
id: CHEBI:19924
name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
is_a: CHEBI:36683
is_a: CHEBI:47857

[Term]
id: CHEBI:42946
name: glycoluril
alt_id: CHEBI:37082
alt_id: CHEBI:42940
def: "An azabicycloalkane that has formula C4H6N4O2." []
synonym: "glycoluril" EXACT [ChemIDplus:]
synonym: "acetylene carbamide" RELATED [NIST Chemistry WebBook:]
synonym: "diurea glyoxalate" RELATED [ChemIDplus:]
synonym: "glyoxalbiuret" RELATED [ChemIDplus:]
synonym: "acetyleneurea" RELATED [ChemIDplus:]
synonym: "acetylenediureine" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyoxaldiureine" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC2NC(=O)NC2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:47857

[Term]
id: CHEBI:51449
name: glycoluril residue
synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl group" RELATED [ChEBI:]
synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51444

[Term]
id: CHEBI:51448
name: cis-glycoluril residue
synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" RELATED [ChEBI:]
synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl" RELATED [ChEBI:]
synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51449

[Term]
id: CHEBI:51431
name: cucurbituril
def: "A macrocycle consisting of repeating  2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl (glycoluril) units linked by methylene groups. The number of glycoluril units in the macrocycle is denoted by the \"n\" in cucurbit[n]uril name." []
synonym: "cucurbiturile" RELATED [ChEBI:]
synonym: "cucurbit[n]urils" RELATED [ChEBI:]
synonym: "cucurbit[n]uril" RELATED [ChEBI:]
synonym: "CB[n]" RELATED [ChEBI:]
synonym: "cucurbiturilo" RELATED [ChEBI:]
is_a: CHEBI:51430

[Term]
id: CHEBI:51432
name: cucurbit[6]uril
def: "A cucurbituril that has formula C36H36N24O12." []
synonym: "cucurbituril" RELATED [ChemIDplus:]
synonym: "dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno(1',6':5,6,7)cycloocta(1,2,3-gh:1',2',3'-g'h')cycloocta(1,2,3-cd:5,6,7-c'd')dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone" RELATED [ChEBI:]
synonym: "CB[6]" RELATED [ChEBI:]
synonym: "C36H36N24O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSBXTPRURXJCPF-DQWIULQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51431

[Term]
id: CHEBI:51442
name: perhydroxycucurbit[6]uril
def: "A substituted cucurbituril that has formula C36H36N24O24." []
synonym: "C36H36N24O24" RELATED FORMULA [ChEBI:]
synonym: "O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36N24O24/c61-13-37-1-38-14(62)40-3-46-18(66)50-8-54-22(70)58-11-57-21(69)53-7-49-17(65)45-2-39(13)27(75)25(37,73)41-4-42-16(64)44(28(40,76)26(38,42)74)6-48-20(68)52(32(50,80)30(46,48)78)10-56-24(72)60(36(58,84)34(54,56)82)12-59-23(71)55(33(53,81)35(57,59)83)9-51-19(67)47(5-43(27)15(41)63)29(45,77)31(49,51)79/h73-84H,1-12H2/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPGXAHGJVOABRF-VROCLDNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51443

[Term]
id: CHEBI:51433
name: cucurbit[8]uril
def: "A cucurbituril that has formula C48H48N32O16." []
synonym: "CB[8]" RELATED [ChEBI:]
synonym: "C48H48N32O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CONWISUOKHSUDR-LBCLZKRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51431

[Term]
id: CHEBI:51434
name: cucurbit[7]uril
def: "A cucurbituril that has formula C42H42N28O14." []
synonym: "CB[7]" RELATED [ChEBI:]
synonym: "C42H42N28O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDOBFUIMGBWEAB-XGFHMVPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51431

[Term]
id: CHEBI:51436
name: cucurbit[7]uril--oxaliplatin
def: "A cucurbituril clathrate that has formula C50H56N30O18Pt." []
synonym: "cucurbit[7]uril--oxaliplatin complex (1:1)" RELATED [ChEBI:]
synonym: "C50H56N30O18Pt" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1.[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H42N28O14.C6H14N2.C2H2O4.Pt/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h15-28H,1-14H2;5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+2/p-2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;5-,6-;;/m.1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSXRTFYXDINGDM-YBQCJDBMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51437

[Term]
id: CHEBI:51435
name: cucurbit[5]uril
def: "A cucurbituril that has formula C30H30N20O10." []
synonym: "CB[5]" RELATED [ChEBI:]
synonym: "C30H30N20O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKSVEHYLRGITRK-QVQDFVARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51431

[Term]
id: CHEBI:51441
name: cucurbit[5]uril--cucurbit[10]uril
def: "A cucurbituril clathrate that has formula C90H90N60O30." []
synonym: "cucurbit[5]uril--cucurbit[10]uril complex (1:1)" RELATED [ChEBI:]
synonym: "C90H90N60O30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h21-40H,1-20H2;11-20H,1-10H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-;11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKGYPSDXRRISTA-HSAXTXBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51437

[Term]
id: CHEBI:51439
name: cucurbit[10]uril
def: "A cucurbituril that has formula C60H60N40O20." []
synonym: "CB[10]" RELATED [ChEBI:]
synonym: "C60H60N40O20" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJJRSBHJPIUSSF-YUMGADRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51431

[Term]
id: CHEBI:37083
name: cis-glycoluril
def: "A glycoluril that has formula C4H6N4O2." []
synonym: "cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "GLYCOLURIL" RELATED [PDBeChem:]
synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-XIXRPRMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:42946

[Term]
id: CHEBI:37085
name: trans-glycoluril
def: "A glycoluril that has formula C4H6N4O2." []
synonym: "trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-IJWZVTFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:42946

[Term]
id: CHEBI:16691
name: dethiobiotin
alt_id: CHEBI:4457
alt_id: CHEBI:23649
alt_id: CHEBI:14132
def: "A hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position." []
synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desthiobiotin" RELATED [KEGG COMPOUND:]
synonym: "Dethiobiotin" EXACT [KEGG COMPOUND:]
synonym: "C10H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1NC(=O)NC1CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:47857
is_a: CHEBI:55370
relationship: is_conjugate_acid_of CHEBI:57861

[Term]
id: CHEBI:42280
name: (4R,5S)-dethiobiotin
alt_id: CHEBI:36990
alt_id: CHEBI:42279
def: "A dethiobiotin that has formula C10H18N2O3." []
synonym: "(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:]
synonym: "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:]
synonym: "desthiobiotin" RELATED [ChemIDplus:]
synonym: "d-dethiobiotin" RELATED [ChemIDplus:]
synonym: "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-dethiobiotin" RELATED [ChemIDplus:]
synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16691

[Term]
id: CHEBI:36998
name: (4R,5R)-dethiobiotin
def: "A dethiobiotin that has formula C10H18N2O3." []
synonym: "6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16691

[Term]
id: CHEBI:37000
name: (4S,5R)-dethiobiotin
def: "A dethiobiotin that has formula C10H18N2O3." []
synonym: "6-[(4S,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-SFYZADRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16691

[Term]
id: CHEBI:35847
name: tenidap
def: "A thiophene that has formula C14H9ClN2O3S." []
synonym: "(3Z)-5-chloro-3-[hydroxy(2-thienyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-5-Chloro-3-(alpha-hydroxy-2-thenylidene)-2-oxo-1-indolinecarboxamide" RELATED [ChemIDplus:]
synonym: "Tenidap" EXACT [ChemIDplus:]
synonym: "C14H9ClN2O3S" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXIKEPCNDFVJKC-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:47857
is_a: CHEBI:26961
is_a: CHEBI:36683

[Term]
id: CHEBI:37001
name: imidazolidin-2-one
def: "An imidazolidinone that has formula C3H6N2O." []
synonym: "2-imidazolidinone" RELATED [NIST Chemistry WebBook:]
synonym: "2-imidazolidone" RELATED [NIST Chemistry WebBook:]
synonym: "imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoethyleneurea" RELATED [ChemIDplus:]
synonym: "2-oxoimidazolidine" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-ethyleneurea" RELATED [ChemIDplus:]
synonym: "ethylene urea" RELATED [ChemIDplus:]
synonym: "N,N'-ethyleneurea" RELATED [NIST Chemistry WebBook:]
synonym: "imidazolid-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxomidazolidine" RELATED [ChemIDplus:]
synonym: "ethyleneurea" RELATED [ChemIDplus:]
synonym: "C3H6N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C1NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAMHXTCMCPHKLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857
is_a: CHEBI:55370

[Term]
id: CHEBI:31501
name: dimorpholamine
is_a: CHEBI:38785
is_a: CHEBI:47857

[Term]
id: CHEBI:39416
name: N-benzoylurea
def: "An urea that has formula C8H8N2O2." []
synonym: "Benzoylurea" RELATED [ChemIDplus:]
synonym: "N-(aminocarbonyl)benzamide" RELATED [ChemIDplus:]
synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Benzoylurea" RELATED [ChemIDplus:]
synonym: "C8H8N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRYILSDLIGTCOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47857

[Term]
id: CHEBI:39374
name: fluazuron
def: "An organofluorine acaricide that has formula C20H10Cl2F5N3O3." []
synonym: "1-(4-chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:]
synonym: "Fluazuron" EXACT [ChemIDplus:]
synonym: "N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H10Cl2F5N3O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOWNVPAUWYHLQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38806
is_a: CHEBI:38657

[Term]
id: CHEBI:39879
name: 1-(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)urea
is_a: CHEBI:46732
is_a: CHEBI:38260
is_a: CHEBI:26410
is_a: CHEBI:47857

[Term]
id: CHEBI:40612
name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:41994
name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:42082
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:39716
name: (4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:39583
name: N-(1H-benzimidazol-2-yl)-3-[(3-\{3-[(1H-benzimidazol-2-ylamino)carbonyl]benzyl\}-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl]benzamide
is_a: CHEBI:46948
is_a: CHEBI:47857
is_a: CHEBI:22702
is_a: CHEBI:22715

[Term]
id: CHEBI:46492
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one
is_a: CHEBI:46948
is_a: CHEBI:47857
is_a: CHEBI:25477

[Term]
id: CHEBI:40328
name: 3-\{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl\}-N-1,3-thiazol-2-ylbenzamide
is_a: CHEBI:46948
is_a: CHEBI:47857
is_a: CHEBI:22702
is_a: CHEBI:38418

[Term]
id: CHEBI:10050
name: XV638
is_a: CHEBI:38418
is_a: CHEBI:47857
is_a: CHEBI:46948

[Term]
id: CHEBI:43809
name: (1R)-3-methyl-1-\{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino\}butylboronic acid
is_a: CHEBI:47857
is_a: CHEBI:38785
is_a: CHEBI:38269
is_a: CHEBI:25477

[Term]
id: CHEBI:40953
name: 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
is_a: CHEBI:38785
is_a: CHEBI:26410
is_a: CHEBI:25477
is_a: CHEBI:47857

[Term]
id: CHEBI:46326
name: N-(morpholin-4-ylcarbonyl)-N-\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}-L-phenylalaninamide
is_a: CHEBI:38785
is_a: CHEBI:25985
is_a: CHEBI:47857

[Term]
id: CHEBI:3218
name: buprofezin
def: "A thiadiazinane that has formula C16H23N3OS." []
synonym: "2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:]
synonym: "Buprofezin" EXACT [KEGG COMPOUND:]
synonym: "C16H23N3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38781
is_a: CHEBI:47857

[Term]
id: CHEBI:39380
name: (E)-buprofezin
def: "A buprofezin that has formula C16H23N3OS." []
synonym: "(2E)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:]
synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-SAPNQHFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3218

[Term]
id: CHEBI:39381
name: (Z)-buprofezin
def: "A buprofezin that has formula C16H23N3OS." []
synonym: "(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:]
synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-VKAVYKQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3218

[Term]
id: CHEBI:41203
name: N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl\}morpholine-4-carboxamide
is_a: CHEBI:38785
is_a: CHEBI:18379
is_a: CHEBI:47857

[Term]
id: CHEBI:41056
name: N-[(1R)-1-[(\{[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl\}sulfonyl)methyl]-2-oxo-2-(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)ethyl]morpholine-4-carboxamide
is_a: CHEBI:47857
is_a: CHEBI:38785
is_a: CHEBI:55373

[Term]
id: CHEBI:42859
name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino\}ethyl]amino\}-2-oxoethyl]morpholine-4-carboxamide
is_a: CHEBI:47857
is_a: CHEBI:37143
is_a: CHEBI:38785

[Term]
id: CHEBI:44251
name: N-[(1S)-1-[(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)carbonyl]-3-(phenylsulfonyl)]morpholine-4-carboxamide
is_a: CHEBI:47857
is_a: CHEBI:38785

[Term]
id: CHEBI:41293
name: N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide
is_a: CHEBI:47003
is_a: CHEBI:47857
is_a: CHEBI:38785

[Term]
id: CHEBI:41825
name: N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N(2)-(phenylcarbamothioyl)-L-leucinamide
is_a: CHEBI:25018
is_a: CHEBI:47018
is_a: CHEBI:47857

[Term]
id: CHEBI:48349
name: carbamoylamino group
alt_id: CHEBI:27221
alt_id: CHEBI:48227
synonym: "urea group" RELATED [ChEBI:]
synonym: "carbamoylamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH-CO-NH2" RELATED [ChEBI:]
synonym: "H2N-CO-NH-" RELATED [IUPAC:]
synonym: "ureido" RELATED [IUPAC:]
synonym: "(aminocarbonyl)amino" RELATED [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:48231
name: [amino(hydroxy)methylidene]amino group
synonym: "2-isoureido" RELATED [IUPAC:]
synonym: "H2N-C(OH)=N-" RELATED [IUPAC:]
synonym: "-N=C(OH)-NH2" RELATED [IUPAC:]
synonym: "[amino(hydroxy)methylidene]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32285
name: ((13)C)urea
def: "An urea that has formula CH4N2O." []
synonym: "Urea (13C)" RELATED [KEGG DRUG:]
synonym: "Urea C13" RELATED [KEGG DRUG:]
synonym: "((13)C)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "Helicosol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "CH4N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "N[13C](N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16199

[Term]
id: CHEBI:26556
name: 1-ribosylimidazolecarboxamide
synonym: "1-ribosylimidazolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:37293
is_a: CHEBI:29347

[Term]
id: CHEBI:28498
name: 5-amino-1-ribofuranosylimidazole-4-carboxamide
alt_id: CHEBI:2025
alt_id: CHEBI:20539
is_a: CHEBI:22512
is_a: CHEBI:26556

[Term]
id: CHEBI:37290
name: 1-(phosphoribosyl)imidazolecarboxamide
synonym: "1-(phosphoribosyl)imidazolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:26556
is_a: CHEBI:37292

[Term]
id: CHEBI:18406
name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
alt_id: CHEBI:12102
alt_id: CHEBI:573
alt_id: CHEBI:18966
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C9H15N4O8P." []
synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [KEGG COMPOUND:]
synonym: "AICAR" RELATED [KEGG COMPOUND:]
synonym: "5-Aminoimidazole-4-carboxamide ribotide" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [ChEBI:]
synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [ChEBI:]
synonym: "5-aminoimidazole-4-carboxamide ribotide" RELATED [ChEBI:]
synonym: "C9H15N4O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37290
is_a: CHEBI:22512
relationship: is_conjugate_acid_of CHEBI:58475

[Term]
id: CHEBI:18381
name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
alt_id: CHEBI:12125
alt_id: CHEBI:18967
alt_id: CHEBI:574
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C10H15N4O9P." []
synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:]
synonym: "5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [ChEBI:]
synonym: "1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:]
synonym: "5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "C10H15N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37290
relationship: is_conjugate_acid_of CHEBI:58467

[Term]
id: CHEBI:18302
name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide
alt_id: CHEBI:11194
alt_id: CHEBI:2020
alt_id: CHEBI:20528
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." []
synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)-5-[(5-O-phosphono-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [KEGG COMPOUND:]
synonym: "N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" RELATED [KEGG COMPOUND:]
synonym: "N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "Phosphoribosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:]
synonym: "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:]
synonym: "5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [ChEBI:]
synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOUSHGMTBIIAHR-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37290
relationship: is_conjugate_acid_of CHEBI:58435

[Term]
id: CHEBI:27735
name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
alt_id: CHEBI:21471
alt_id: CHEBI:12100
alt_id: CHEBI:39698
alt_id: CHEBI:7090
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." []
synonym: "N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide" RELATED [ChEBI:]
synonym: "PRFAR" RELATED [ChEBI:]
synonym: "5-[(5-O-phosphono-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphono-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:]
synonym: "N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:]
synonym: "Phosphoribulosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLKFNHOCHNCLII-GHVQHMAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37290
relationship: is_conjugate_acid_of CHEBI:58525

[Term]
id: CHEBI:18319
name: (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid
alt_id: CHEBI:572
alt_id: CHEBI:18965
alt_id: CHEBI:11028
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C13H19N4O12P." []
synonym: "(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [ChEBI:]
synonym: "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:]
synonym: "(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:]
synonym: "(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT [UniProt:]
synonym: "C13H19N4O12P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4?,5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAQGHJTUZRHGAC-LBGUGVGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37290
relationship: is_conjugate_acid_of CHEBI:58443

[Term]
id: CHEBI:23247
name: cinnamamides
is_a: CHEBI:29347

[Term]
id: CHEBI:23246
name: cinnamamide
is_a: CHEBI:23247

[Term]
id: CHEBI:32818
name: N-(4-guanidinobutyl)-4-hydroxycinnamamide
alt_id: CHEBI:21470
alt_id: CHEBI:7089
alt_id: CHEBI:12430
alt_id: CHEBI:21469
def: "A cinnamamide that has formula C14H20N4O2." []
synonym: "N-(4-guanidinobutyl)-4-hydroxycinnamamide" EXACT [ChEBI:]
synonym: "p-coumarylagmatine" RELATED [ChEBI:]
synonym: "coumarylagmatine" RELATED [ChEBI:]
synonym: "N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N4O2" RELATED FORMULA [ChEBI:]
synonym: "C14H20N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)NCCCCNC(N)=N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKIHYQWCLCDMMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58644
is_a: CHEBI:23247

[Term]
id: CHEBI:17460
name: lipoamide
alt_id: CHEBI:6491
alt_id: CHEBI:14518
alt_id: CHEBI:25055
def: "A dithiolane that has formula C8H15NOS2." []
synonym: "Thioctamide" RELATED [ChemIDplus:]
synonym: "vitamin N" RELATED [ChemIDplus:]
synonym: "alpha-lipoic acid amide" RELATED [ChemIDplus:]
synonym: "5-(1,2-dithiolan-3-yl)pentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioctic acid amide" RELATED [KEGG COMPOUND:]
synonym: "Lipoamide" EXACT [KEGG COMPOUND:]
synonym: "lipoamide" EXACT [UniProt:]
synonym: "C8H15NOS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39192
is_a: CHEBI:29347

[Term]
id: CHEBI:27662
name: benzquinamide
alt_id: CHEBI:22738
alt_id: CHEBI:3046
def: "A monocarboxylic acid amide that has formula C22H32N2O5." []
synonym: "benzquinamide" EXACT [NIST Chemistry WebBook:]
synonym: "Emete-Con" RELATED [NIST Chemistry WebBook:]
synonym: "2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "Benzchinamid" RELATED [ChEBI:]
synonym: "benzquinamide" RELATED INN [ChEBI:]
synonym: "benzquinamida" RELATED INN [ChEBI:]
synonym: "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [ChEBI:]
synonym: "3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzochinamide" RELATED [ChemIDplus:]
synonym: "benzquinamidum" RELATED INN [ChEBI:]
synonym: "BZQ" RELATED [NIST Chemistry WebBook:]
synonym: "C22H32N2O5" RELATED FORMULA [KEGG DRUG:]
synonym: "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:36381
name: (2S,3S,11bS)-benzquinamide
def: "A benzquinamide that has formula C22H32N2O5." []
synonym: "(2S,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-FHWLQOOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27662

[Term]
id: CHEBI:36382
name: (2R,3S,11bS)-benzquinamide
def: "A benzquinamide that has formula C22H32N2O5." []
synonym: "(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-GBESFXJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27662

[Term]
id: CHEBI:22645
name: arenecarboxamide
is_a: CHEBI:29347

[Term]
id: CHEBI:22702
name: benzamides
is_a: CHEBI:22645

[Term]
id: CHEBI:28435
name: 2,6-dichlorobenzamide
alt_id: CHEBI:942
alt_id: CHEBI:19393
def: "A benzamide that has formula C7H5Cl2NO." []
synonym: "2,6-dichlorobenzoic acid amide" RELATED [ChEBI:]
synonym: "2,6-dichlorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BAM" RELATED [ChemIDplus:]
synonym: "2,6-BAM" RELATED [ChemIDplus:]
synonym: "2,6-Dichlorobenzamide" EXACT [KEGG COMPOUND:]
synonym: "DCB" RELATED [KEGG COMPOUND:]
synonym: "C7H5Cl2NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHSPCUHPSIUQRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:22702

[Term]
id: CHEBI:28179
name: benzamide
alt_id: CHEBI:3021
alt_id: CHEBI:22701
alt_id: CHEBI:46351
def: "An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides." []
synonym: "Benzoylamide" RELATED [ChemIDplus:]
synonym: "Benzoic acid amide" RELATED [ChemIDplus:]
synonym: "Phenylcarboxyamide" RELATED [ChemIDplus:]
synonym: "Phenylcarboxamide" RELATED [ChemIDplus:]
synonym: "benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzenecarboxamide" RELATED [ChemIDplus:]
synonym: "PhC(O)NH2" RELATED [ChEBI:]
synonym: "PhC(=O)NH2" RELATED [ChEBI:]
synonym: "Benzamide" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62733
is_a: CHEBI:22702

[Term]
id: CHEBI:45783
name: imatinib
alt_id: CHEBI:45781
alt_id: CHEBI:305376
alt_id: CHEBI:38918
def: "A N-methylpiperazine that has formula C29H31N7O." []
synonym: "4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE" RELATED [PDBeChem:]
synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" RELATED [PDBeChem:]
synonym: "imatinib" RELATED INN [ChemIDplus:]
synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "STI 571" RELATED [ChemIDplus:]
synonym: "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide" RELATED [ChemIDplus:]
synonym: "C29H31N7O" RELATED FORMULA [ChEBI:]
synonym: "C29H31N7O" RELATED FORMULA [ChemIDplus:]
synonym: "C29H31N7O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTUFNOKKBVMGRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46920
is_a: CHEBI:39447

[Term]
id: CHEBI:31690
name: imatinib methanesulfonate
def: "A methanesulfonate salt that has formula C30H35N7O4S." []
synonym: "imatinib methansulfonate" RELATED [DrugBank:]
synonym: "Glivec" RELATED BRAND_NAME [DrugBank:]
synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "imatinib mesylate" RELATED [KEGG DRUG:]
synonym: "Gleevec" RELATED BRAND_NAME [DrugBank:]
synonym: "imatinib mesilate" RELATED INN [DrugBank:]
synonym: "C30H35N7O4S" RELATED FORMULA [ChEBI:]
synonym: "C29H31N7O.CH4O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLMAHDNUQAMNNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:39083
name: linkable imatinib analogue
def: "An analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl." []
synonym: "4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H34N8O" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYQHZALGPJRESJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:39447
is_a: CHEBI:26421

[Term]
id: CHEBI:50520
name: benzamido group
synonym: "benzamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-CO-NH-" RELATED [IUPAC:]
synonym: "benzoylamino" RELATED [IUPAC:]
synonym: "(phenylcarbonyl)amino" RELATED [ChEBI:]
synonym: "C7H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:51522
name: N-benzoyl-1-methylpyridin-4(1H)-imine
def: "A N-acylimine that has formula C13H12N2O." []
synonym: "N-(1-methylpyridin-4(1H)-ylidene)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N2O" RELATED FORMULA [ChEBI:]
synonym: "Cn1ccc(cc1)=NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLCFSGFZNRXDTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51517
is_a: CHEBI:55378

[Term]
id: CHEBI:27796
name: trimethobenzamide
alt_id: CHEBI:9730
alt_id: CHEBI:27123
def: "The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans." []
synonym: "trimethobenzamide" RELATED INN [ChemIDplus:]
synonym: "trimethobenzamidum" RELATED INN [ChemIDplus:]
synonym: "N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide" RELATED [DrugBank:]
synonym: "trimetobenzamida" RELATED INN [ChemIDplus:]
synonym: "N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEZBIKUBAYAZIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:33256
is_a: CHEBI:22702

[Term]
id: CHEBI:21448
name: N,N-diethyl-m-toluamide
is_a: CHEBI:22702

[Term]
id: CHEBI:39956
name: N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl\}-3-(trifluoromethyl)benzamide
is_a: CHEBI:36820
is_a: CHEBI:38338
is_a: CHEBI:22702
is_a: CHEBI:37143
is_a: CHEBI:46769
is_a: CHEBI:46775

[Term]
id: CHEBI:44059
name: N-\{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl\}-4-(dimethylamino)benzamide
is_a: CHEBI:22702
is_a: CHEBI:46776

[Term]
id: CHEBI:46312
name: \{(3R,4R)-1-[3-(aminocarbonyl)benzyl]-4-hydroxypyrrolidin-3-yl\}methyl dihydrogen phosphate
is_a: CHEBI:25381
is_a: CHEBI:22702
is_a: CHEBI:46777
is_a: CHEBI:46775

[Term]
id: CHEBI:43326
name: 3-\{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl\}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
is_a: CHEBI:46810
is_a: CHEBI:35358
is_a: CHEBI:22702

[Term]
id: CHEBI:44021
name: (3E)-N-(2,6-diethylphenyl)-3-\{[4-(4-methylpiperazin-1-yl)benzoyl]imino\}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide
is_a: CHEBI:46866
is_a: CHEBI:29347
is_a: CHEBI:46848
is_a: CHEBI:22702
is_a: CHEBI:46920

[Term]
id: CHEBI:40153
name: 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
is_a: CHEBI:46866
is_a: CHEBI:46848
is_a: CHEBI:26961
is_a: CHEBI:22702
is_a: CHEBI:46920

[Term]
id: CHEBI:44144
name: 4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}benzamide
is_a: CHEBI:46909
is_a: CHEBI:22702
is_a: CHEBI:46920

[Term]
id: CHEBI:43787
name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrobenzenesulfonyl]benzamide
is_a: CHEBI:46845
is_a: CHEBI:46848
is_a: CHEBI:22888
is_a: CHEBI:35716
is_a: CHEBI:35358
is_a: CHEBI:22702

[Term]
id: CHEBI:40165
name: N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide
is_a: CHEBI:46866
is_a: CHEBI:46920
is_a: CHEBI:22702

[Term]
id: CHEBI:43516
name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-(2-thiophen-2-ylacetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide
is_a: CHEBI:46845
is_a: CHEBI:26961
is_a: CHEBI:46942
is_a: CHEBI:22702

[Term]
id: CHEBI:46943
name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(D-galactopyranosyl)benzamide
is_a: CHEBI:46845
is_a: CHEBI:35716
is_a: CHEBI:20857
is_a: CHEBI:22702

[Term]
id: CHEBI:43535
name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(alpha-D-galactopyranosyl)benzamide
is_a: CHEBI:46943

[Term]
id: CHEBI:39606
name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(beta-D-galactopyranosyl)benzamide
is_a: CHEBI:46943

[Term]
id: CHEBI:44367
name: 3-\{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl\}-N-methylbenzamide S,S-dioxide
is_a: CHEBI:46949
is_a: CHEBI:38038
is_a: CHEBI:46950
is_a: CHEBI:22702

[Term]
id: CHEBI:46527
name: 3-[(4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-\{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl\}-1,3-diazepan-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
is_a: CHEBI:46948
is_a: CHEBI:22702
is_a: CHEBI:38418

[Term]
id: CHEBI:40455
name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
is_a: CHEBI:46953
is_a: CHEBI:22702
is_a: CHEBI:38785
is_a: CHEBI:35716

[Term]
id: CHEBI:40362
name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylpropyl)-5-nitrobenzamide
is_a: CHEBI:46953
is_a: CHEBI:38785
is_a: CHEBI:22702
is_a: CHEBI:35716

[Term]
id: CHEBI:46552
name: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
is_a: CHEBI:38785
is_a: CHEBI:37143
is_a: CHEBI:24828
is_a: CHEBI:22702
is_a: CHEBI:38198

[Term]
id: CHEBI:43765
name: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
is_a: CHEBI:24828
is_a: CHEBI:26421
is_a: CHEBI:37143
is_a: CHEBI:38785
is_a: CHEBI:22702

[Term]
id: CHEBI:43677
name: 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide
is_a: CHEBI:37143
is_a: CHEBI:24828
is_a: CHEBI:38785
is_a: CHEBI:22702

[Term]
id: CHEBI:44255
name: 4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl\}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
is_a: CHEBI:38785
is_a: CHEBI:46909
is_a: CHEBI:22702
is_a: CHEBI:37143

[Term]
id: CHEBI:39608
name: N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide
is_a: CHEBI:38785
is_a: CHEBI:22702
is_a: CHEBI:46942
is_a: CHEBI:35716

[Term]
id: CHEBI:41761
name: 1-(2-deoxy-beta-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole
is_a: CHEBI:47895
is_a: CHEBI:22702

[Term]
id: CHEBI:41491
name: 9-[(5E)-5,6,7-trideoxy-7-\{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino\}-beta-D-ribo-hept-5-enofuranosyl]adenine
is_a: CHEBI:22260
is_a: CHEBI:22702
is_a: CHEBI:35716

[Term]
id: CHEBI:40332
name: 2-(\{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl\}amino)benzamide
def: "A benzamide that has formula C17H15N5O2." []
synonym: "4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine" RELATED [ChEBI:]
synonym: "2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE" RELATED [PDBeChem:]
synonym: "2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H15N5O2" RELATED FORMULA [PDBeChem:]
synonym: "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHPKKGUGRGRSGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:22702

[Term]
id: CHEBI:47115
name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide
is_a: CHEBI:48435
is_a: CHEBI:36683
is_a: CHEBI:22702

[Term]
id: CHEBI:45180
name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-\{[2-(hydroxymethyl)phenyl]sulfanyl\}benzyl)benzamide
is_a: CHEBI:48435
is_a: CHEBI:22702

[Term]
id: CHEBI:45702
name: 4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino\}benzamide
is_a: CHEBI:48503
is_a: CHEBI:38338
is_a: CHEBI:22702

[Term]
id: CHEBI:45275
name: N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl\}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
is_a: CHEBI:46909
is_a: CHEBI:37143
is_a: CHEBI:22702

[Term]
id: CHEBI:44095
name: N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl\}-3-(trifluoromethyl)benzamide
is_a: CHEBI:46909
is_a: CHEBI:37143
is_a: CHEBI:22702

[Term]
id: CHEBI:43142
name: N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy\}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl\}benzamide
is_a: CHEBI:38530
is_a: CHEBI:38338
is_a: CHEBI:22702
is_a: CHEBI:48590

[Term]
id: CHEBI:43785
name: 2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium
is_a: CHEBI:48655
is_a: CHEBI:48588
is_a: CHEBI:22702

[Term]
id: CHEBI:47474
name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
is_a: CHEBI:36683
is_a: CHEBI:48634
is_a: CHEBI:22702

[Term]
id: CHEBI:43834
name: 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino\}-3-nitrophenyl)sulfonyl]benzamide
is_a: CHEBI:26151
is_a: CHEBI:22702
is_a: CHEBI:35716

[Term]
id: CHEBI:43863
name: N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
is_a: CHEBI:26151
is_a: CHEBI:22702
is_a: CHEBI:35358
is_a: CHEBI:35716

[Term]
id: CHEBI:40466
name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-\{4-[methyl(pyridin-4-yl)amino]benzyl\}-4-pentylbenzamide
is_a: CHEBI:22702
is_a: CHEBI:48613
is_a: CHEBI:38207

[Term]
id: CHEBI:44132
name: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide
is_a: CHEBI:37143
is_a: CHEBI:24780
is_a: CHEBI:38418
is_a: CHEBI:22702

[Term]
id: CHEBI:39974
name: N-[(3-nitro-4-\{[2-(phenylsulfanyl)ethyl]amino\}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide
is_a: CHEBI:35716
is_a: CHEBI:37947
is_a: CHEBI:22702
is_a: CHEBI:35358

[Term]
id: CHEBI:8428
name: procainamide
def: "4-Aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group.  It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias." []
synonym: "procainamida" RELATED INN [ChemIDplus:]
synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Procainamide" EXACT [KEGG COMPOUND:]
synonym: "procainamide" RELATED INN [ChEBI:]
synonym: "procainamidum" RELATED INN [ChemIDplus:]
synonym: "p-Aminobenzoic diethylaminoethylamide" RELATED [ChemIDplus:]
synonym: "Biocoryl" RELATED BRAND_NAME [DrugBank:]
synonym: "procainamide" RELATED INN [ChemIDplus:]
synonym: "p-Amino-N-(2-diethylaminoethyl)benzamide" RELATED [ChemIDplus:]
synonym: "C13H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=REQCZEXYDRLIBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702

[Term]
id: CHEBI:6343
name: labetalol
def: "A secondary amine that has formula C19H24N2O3." []
synonym: "labetalolum" RELATED INN [ChEBI:]
synonym: "labetalol" RELATED INN [ChEBI:]
synonym: "2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "labetalol" RELATED INN [ChEBI:]
synonym: "3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide" RELATED [ChemIDplus:]
synonym: "Labetalol" EXACT [KEGG COMPOUND:]
synonym: "C19H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGUAFYQXFOLMHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702
is_a: CHEBI:32863

[Term]
id: CHEBI:52054
name: ER-Tracke Blue-White DPX dye
def: "A benzamide that has formula C26H21F5N4O4S." []
synonym: "N-(2-{[(4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)sulfonyl]amino}ethyl)-2,3,4,5,6-pentafluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H21F5N4O4S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMJKKMLLEHNELP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702

[Term]
id: CHEBI:3720
name: cisapride
alt_id: CHEBI:151790
alt_id: CHEBI:143545
alt_id: CHEBI:221485
alt_id: CHEBI:657397
alt_id: CHEBI:657741
def: "The amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere." []
synonym: "(+-)-cisapride" RELATED [ChemIDplus:]
synonym: "cisapride" RELATED INN [ChemIDplus:]
synonym: "cisaprida" RELATED INN [ChemIDplus:]
synonym: "cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide" RELATED [ChEBI:]
synonym: "4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide" RELATED [ChEBI:]
synonym: "Cisapride" EXACT [KEGG COMPOUND:]
synonym: "cisapridum" RELATED INN [ChemIDplus:]
synonym: "cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide" RELATED [ChemIDplus:]
synonym: "4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide" RELATED [ChEMBL:]
synonym: "4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide" RELATED [ChEMBL:]
synonym: "CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:22702

[Term]
id: CHEBI:4788
name: encainide
alt_id: CHEBI:239046
def: "4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market." []
synonym: "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "encainidum" RELATED INN [ChemIDplus:]
synonym: "4-methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide" RELATED [ChEBI:]
synonym: "encainida" RELATED INN [ChemIDplus:]
synonym: "Encainide" EXACT [KEGG COMPOUND:]
synonym: "(+-)-4-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide" RELATED [ChemIDplus:]
synonym: "(+-)-2'-[2-(1-methyl-2-piperidyl)ethyl]-p-anisanilide" RELATED [ChEBI:]
synonym: "encainide" RELATED INN [ChemIDplus:]
synonym: "4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide" RELATED [ChEMBL:]
synonym: "C22H28N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJWPNDMDCLXCOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:22702

[Term]
id: CHEBI:60726
name: procainamide 4-hydroxylamine
def: "A benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes." []
synonym: "PAHA" RELATED [ChEBI:]
synonym: "para-Hydroxylamine procainamide" RELATED [ChemIDplus:]
synonym: "N-[2-(diethylamino)ethyl]-4-(hydroxyamino)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "procainamide hydroxylamine" RELATED [ChEBI:]
synonym: "4-Hydroxylamino-N,N-diethylaminoethylbenzamide" RELATED [ChemIDplus:]
synonym: "C13H21N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNC(=O)c1ccc(NO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBFULHOJGOVPTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702
is_a: CHEBI:24709

[Term]
id: CHEBI:60728
name: N-acetylprocainamide
def: "A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine." []
synonym: "NAPA" RELATED [ChemIDplus:]
synonym: "4'-((2-(Diethylamino)ethyl)carbamoyl)acetanilide" RELATED [ChemIDplus:]
synonym: "Acekainid" RELATED [ChemIDplus:]
synonym: "acecainida" RELATED INN [ChemIDplus:]
synonym: "acecainide" RELATED INN [ChemIDplus:]
synonym: "acecainidum" RELATED INN [ChemIDplus:]
synonym: "N-Acetyloprokainamid" RELATED [ChemIDplus:]
synonym: "4-acetamido-N-[2-(diethylamino)ethyl]benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEECCEWTUVWFCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702
is_a: CHEBI:22160

[Term]
id: CHEBI:60729
name: 4-nitrosoprocainamide
def: "A benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine." []
synonym: "nitrosoprocainamide" RELATED [ChEBI:]
synonym: "NOPA" RELATED [ChEBI:]
synonym: "N-[2-(diethylamino)ethyl]-4-nitrosobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNC(=O)c1ccc(cc1)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVBDBNBRWGIRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22702
is_a: CHEBI:35800

[Term]
id: CHEBI:28609
name: N-benzoyl-4-methoxyanthranilic acid
alt_id: CHEBI:7248
def: "A member of the class of benzamides that results from the formal condensation of  benzoic acid with the amino group of 4-methoxyanthranilic acid." []
synonym: "2-(benzoylamino)-4-methoxybenzoic acid" RELATED [ChEBI:]
synonym: "2-benzamido-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZSBJWOTLHVBNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36564
is_a: CHEBI:25384
is_a: CHEBI:22723
is_a: CHEBI:22702

[Term]
id: CHEBI:48739
name: naphthalenecarboxamide
synonym: "naphthalenecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:22645

[Term]
id: CHEBI:41242
name: N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide
is_a: CHEBI:37942
is_a: CHEBI:18379
is_a: CHEBI:26151
is_a: CHEBI:48739

[Term]
id: CHEBI:22160
name: acetamides
def: "Compounds with the general formula RNHC(=O)CH3." []
is_a: CHEBI:29347

[Term]
id: CHEBI:19502
name: 2-chloro-N-isopropylacetamide
is_a: CHEBI:22160
is_a: CHEBI:36683

[Term]
id: CHEBI:27856
name: acetamide
alt_id: CHEBI:2385
alt_id: CHEBI:22159
alt_id: CHEBI:40563
def: "A member of the acetamides that has formula C2H5NO." []
synonym: "Ethanamid" RELATED [ChEBI:]
synonym: "methanecarboxamide" RELATED [ChemIDplus:]
synonym: "Essigsaeureamid" RELATED [ChEBI:]
synonym: "Azetamid" RELATED [ChEBI:]
synonym: "Acetamid" RELATED [ChEBI:]
synonym: "ethanamide" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid amide" RELATED [ChemIDplus:]
synonym: "CH3CONH2" RELATED [NIST Chemistry WebBook:]
synonym: "acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetamide" EXACT [KEGG COMPOUND:]
synonym: "ACETAMIDE" EXACT [PDBeChem:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:32497
name: thioacetamide
def: "A thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur." []
synonym: "Acetothioamide" RELATED [ChemIDplus:]
synonym: "Thioacetimidic acid" RELATED [ChemIDplus:]
synonym: "acetic acid thioamide" RELATED [ChEBI:]
synonym: "Thioactamide" RELATED [NIST Chemistry WebBook:]
synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "TAA" RELATED [NIST Chemistry WebBook:]
synonym: "Thiacetamide" RELATED [ChemIDplus:]
synonym: "methylthioamide" RELATED [ChEBI:]
synonym: "C2H5NS" RELATED FORMULA [ChemIDplus:]
synonym: "CC(N)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47956

[Term]
id: CHEBI:16031
name: indole-3-acetamide
alt_id: CHEBI:24800
alt_id: CHEBI:14446
alt_id: CHEBI:5904
def: "An indole that has formula C10H10N2O." []
synonym: "2-(1H-indol-3-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "indoleacetamide" RELATED [ChemIDplus:]
synonym: "3-indoleacetamide" RELATED [NIST Chemistry WebBook:]
synonym: "Indole-3-acetamide" EXACT [KEGG COMPOUND:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:38731
name: N-methyl-2-sulfanylacetamide
def: "A monocarboxylic acid amide resulting from formal condensation between mercaptoacetic acid and methylamine." []
synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI:]
synonym: "2-mercapto-N-methylacetamide" RELATED [ChEBI:]
synonym: "C3H7NOS" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSJNRJYQQPRCLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:38730
name: omethoate
def: "An organothiophosphate insecticide that has formula C5H12NO4PS." []
synonym: "2-Dimethoxyphosphinoylthio-N-methylacetamide" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate" RELATED [IUPAC:]
synonym: "Dimethoxon" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate" RELATED [ChemIDplus:]
synonym: "C5H12NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)CSP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZXOQEXFMJCDPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:34714
name: dimethoate
def: "An organothiophosphate insecticide that has formula C5H12NO3PS2." []
synonym: "Dimethoate" EXACT [KEGG COMPOUND:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:]
synonym: "Phosphamide" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" RELATED [IUPAC:]
synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" RELATED [ChemIDplus:]
synonym: "C5H12NO3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)CSP(=S)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:31576
name: ethyl piperidinoacetylaminobenzoate
is_a: CHEBI:36054
is_a: CHEBI:26151

[Term]
id: CHEBI:40189
name: 2-[5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl]-N-\{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl\}acetamide
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:46810

[Term]
id: CHEBI:39665
name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl\}acetamide
is_a: CHEBI:46899
is_a: CHEBI:38338

[Term]
id: CHEBI:48374
name: acetamido group
alt_id: CHEBI:48072
alt_id: CHEBI:47971
synonym: "acetylamino" RELATED [IUPAC:]
synonym: "-NH-CO-CH3" RELATED [IUPAC:]
synonym: "AcNH-" RELATED [ChEBI:]
synonym: "CH3-CO-NH-" RELATED [IUPAC:]
synonym: "acetamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48073
name: acetylazanediyl group
synonym: "CH3-CO-N<" RELATED [IUPAC:]
synonym: "acetylazanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48075
name: acetylimino group
synonym: "acetylimino" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-N=" RELATED [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:47132
name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide
is_a: CHEBI:38836
is_a: CHEBI:36683
is_a: CHEBI:38198
is_a: CHEBI:38314

[Term]
id: CHEBI:41534
name: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
is_a: CHEBI:48384

[Term]
id: CHEBI:47057
name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide
is_a: CHEBI:35689
is_a: CHEBI:38314
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38189

[Term]
id: CHEBI:41493
name: 2-\{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl\}-N-[(3-fluoropyridin-2-yl)methyl]acetamide
is_a: CHEBI:38314
is_a: CHEBI:37143
is_a: CHEBI:38198

[Term]
id: CHEBI:47308
name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide
is_a: CHEBI:38189
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:38314

[Term]
id: CHEBI:45898
name: 2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide
is_a: CHEBI:37143
is_a: CHEBI:38337
is_a: CHEBI:35358

[Term]
id: CHEBI:40172
name: 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
is_a: CHEBI:24436
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:38418

[Term]
id: CHEBI:40238
name: 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:24436
is_a: CHEBI:38418

[Term]
id: CHEBI:47142
name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide
is_a: CHEBI:24436
is_a: CHEBI:38418
is_a: CHEBI:36683
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:43403
name: N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
is_a: CHEBI:48590

[Term]
id: CHEBI:41803
name: 2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide
is_a: CHEBI:26151
is_a: CHEBI:46869

[Term]
id: CHEBI:47416
name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-\{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)acetamide
is_a: CHEBI:24436
is_a: CHEBI:36683
is_a: CHEBI:48654

[Term]
id: CHEBI:43435
name: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide
is_a: CHEBI:24828
is_a: CHEBI:48737

[Term]
id: CHEBI:41568
name: (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide
is_a: CHEBI:48864
is_a: CHEBI:26421
is_a: CHEBI:35358

[Term]
id: CHEBI:46457
name: (2S)-2-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide
is_a: CHEBI:37143
is_a: CHEBI:24129
is_a: CHEBI:35358
is_a: CHEBI:38418
is_a: CHEBI:35716

[Term]
id: CHEBI:47162
name: N-[(1S)-1-\{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide
is_a: CHEBI:24436
is_a: CHEBI:38418
is_a: CHEBI:36683

[Term]
id: CHEBI:47045
name: N-[(2Z)-5-\{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl\}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide
is_a: CHEBI:36683
is_a: CHEBI:38418
is_a: CHEBI:35358

[Term]
id: CHEBI:46263
name: N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide
is_a: CHEBI:38418
is_a: CHEBI:26421

[Term]
id: CHEBI:7100
name: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide
is_a: CHEBI:48902

[Term]
id: CHEBI:43531
name: N-\{(1S)-2-\{4-[(5R)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl\}-2,2,2-trifluoroacetamide
is_a: CHEBI:37716
is_a: CHEBI:48891
is_a: CHEBI:37143
is_a: CHEBI:22715

[Term]
id: CHEBI:17698
name: chloramphenicol
alt_id: CHEBI:23108
alt_id: CHEBI:13965
alt_id: CHEBI:3603
alt_id: CHEBI:23106
alt_id: CHEBI:47327
def: "A dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." []
synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "chloramphenicol" RELATED INN [ChEBI:]
synonym: "levomicetina" RELATED [ChemIDplus:]
synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "levomycetin" RELATED [ChemIDplus:]
synonym: "cloramfenicol" RELATED INN [ChemIDplus:]
synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "chloramphenicol" RELATED INN [ChemIDplus:]
synonym: "laevomycetinum" RELATED [ChemIDplus:]
synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus:]
synonym: "chloramphenicolum" RELATED INN [ChemIDplus:]
synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus:]
synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Chloramphenicol" EXACT [KEGG COMPOUND:]
synonym: "CHLORAMPHENICOL" EXACT [PDBeChem:]
synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C11H12Cl2N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:16730
name: chloramphenicol 3-acetate
alt_id: CHEBI:13966
alt_id: CHEBI:23107
alt_id: CHEBI:3604
def: "An acetate ester that has formula C13H14Cl2N2O6." []
synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloramphenicol 3-acetate" EXACT [KEGG COMPOUND:]
synonym: "C13H14Cl2N2O6" RELATED FORMULA [ChEBI:]
synonym: "C13H14Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVOIFRARHIZCJD-GHMZBOCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:47691
name: O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol
def: "A chloramphenicol phosphonate hapten which acts as transition state analogue for the hydrolysis of chloramphenicol esters mediated by catalytic antibody 7C8." []
synonym: "(1R,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen {4-[(trifluoroacetyl)amino]benzyl}phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19Cl2F3N3O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OP(O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXXWSSFOFDWOBZ-HZPDHXFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:35716

[Term]
id: CHEBI:46195
name: paracetamol
alt_id: CHEBI:2386
alt_id: CHEBI:46191
def: "A derivative of phenol which has an acetamido substituent located para to the phenolic -OH group." []
synonym: "4-(Acetylamino)phenol" RELATED [ChemIDplus:]
synonym: "acetaminofen" RELATED [ChemIDplus:]
synonym: "Acetaminofen" RELATED [ChemIDplus:]
synonym: "N-acetyl-p-aminophenol" RELATED [ChEBI:]
synonym: "acetaminophene" RELATED [ChEBI:]
synonym: "APAP" RELATED [DrugBank:]
synonym: "paracetamolum" RELATED INN [ChemIDplus:]
synonym: "Acenol" RELATED [ChemIDplus:]
synonym: "p-Acetylaminophenol" RELATED [ChemIDplus:]
synonym: "paracetamol" RELATED INN [ChEBI:]
synonym: "paracetamol" RELATED INN [ChEBI:]
synonym: "p-acetaminophenol" RELATED [NIST Chemistry WebBook:]
synonym: "4'-hydroxyacetanilide" RELATED [ChemIDplus:]
synonym: "4-acetamidophenol" RELATED [NIST Chemistry WebBook:]
synonym: "Tylenol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "paracetamol" RELATED INN [KEGG DRUG:]
synonym: "p-hydroxyacetanilide" RELATED [NIST Chemistry WebBook:]
synonym: "p-acetamidophenol" RELATED [NIST Chemistry WebBook:]
synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxyphenolacetamide" RELATED [NIST Chemistry WebBook:]
synonym: "Acetaminophen" RELATED [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:22160

[Term]
id: CHEBI:32635
name: paracetamol sulfate
def: "An aryl sulfate that has formula C8H9NO5S." []
synonym: "acetaminophen sulfate" RELATED [ChemIDplus:]
synonym: "4-acetamidophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-(sulfooxy)phenyl)acetamide" RELATED [ChemIDplus:]
synonym: "acetaminophen sulfate ester" RELATED [ChemIDplus:]
synonym: "N-acetyl-4-aminophenol sulfate" RELATED [ChemIDplus:]
synonym: "C8H9NO5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGTYILLPRJOVFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37919

[Term]
id: CHEBI:16562
name: 2-phenylacetamide
alt_id: CHEBI:25974
alt_id: CHEBI:11647
alt_id: CHEBI:19762
alt_id: CHEBI:1264
def: "An acetamide that has formula C8H9NO." []
synonym: "phenylacetic acid amide" RELATED [ChemIDplus:]
synonym: "alpha-toluamide" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-phenylacetamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylacetamide" RELATED [UM-BBD:]
synonym: "phenyl-beta-acetylamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Phenylacetamide" EXACT [KEGG COMPOUND:]
synonym: "benzeneacetamide" RELATED [NIST Chemistry WebBook:]
synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:28884
name: N-phenylacetamide
alt_id: CHEBI:7331
alt_id: CHEBI:22164
def: "An acetamide that has formula C8H9NO." []
synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid anilide" RELATED [ChemIDplus:]
synonym: "N-acetylaminobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Acetanilid" RELATED [ChemIDplus:]
synonym: "acetamidobenzene" RELATED [ChemIDplus:]
synonym: "Acetanilide" RELATED [KEGG COMPOUND:]
synonym: "N-Phenylacetamide" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:34830
name: mefenacet
is_a: CHEBI:37947

[Term]
id: CHEBI:8050
name: phenacetin
def: "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group." []
synonym: "Phenacetinum" RELATED INN [ChemIDplus:]
synonym: "4-Ethoxyacetanilide" RELATED [ChemIDplus:]
synonym: "Acetophenetin" RELATED [DrugBank:]
synonym: "Contradouleur" RELATED BRAND_NAME [DrugBank:]
synonym: "Fenacetina" RELATED INN [ChemIDplus:]
synonym: "N-(4-ethoxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetphenetidin" RELATED [DrugBank:]
synonym: "phenacetin" RELATED INN [ChEBI:]
synonym: "Codempiral" RELATED BRAND_NAME [DrugBank:]
synonym: "Commotional" RELATED BRAND_NAME [DrugBank:]
synonym: "Phenacetine" RELATED INN [ChemIDplus:]
synonym: "Phenacetin" EXACT [KEGG COMPOUND:]
synonym: "Achrocidin" RELATED BRAND_NAME [DrugBank:]
synonym: "1-Acetamido-4-ethoxybenzene" RELATED [ChemIDplus:]
synonym: "Acetophenetidine" RELATED [DrugBank:]
synonym: "Contradol" RELATED BRAND_NAME [DrugBank:]
synonym: "Acetophenetidin" RELATED [KEGG COMPOUND:]
synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPJSUEIXXCENMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160
is_a: CHEBI:35618

[Term]
id: CHEBI:2394
name: acetochlor
def: "A monocarboxylic acid amide that has formula C14H20ClNO2." []
synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" RELATED [ChemIDplus:]
synonym: "Acetochlore" RELATED [ChemIDplus:]
synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" RELATED [ChemIDplus:]
synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" RELATED [ChemIDplus:]
synonym: "Acetochlor" EXACT [KEGG COMPOUND:]
synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCN(C(=O)CCl)c1c(C)cccc1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:36683

[Term]
id: CHEBI:2533
name: alachlor
def: "A monocarboxylic acid amide that has formula C14H20ClNO2." []
synonym: "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alachlor" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide" RELATED [ChemIDplus:]
synonym: "Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid" RELATED [ChemIDplus:]
synonym: "Alachlore" RELATED [ChemIDplus:]
synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cccc(CC)c1N(COC)C(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:29347

[Term]
id: CHEBI:21740
name: N-isopropylacetanilide
is_a: CHEBI:22160

[Term]
id: CHEBI:27643
name: N,N-Diethylphenylacetamide
alt_id: CHEBI:21449
alt_id: CHEBI:7072
is_a: CHEBI:22160

[Term]
id: CHEBI:48849
name: 2-fluoroacetamides
synonym: "2-fluoroacetamide" RELATED [ChEBI:]
is_a: CHEBI:22160
is_a: CHEBI:37143

[Term]
id: CHEBI:48448
name: 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
def: "A methoxynaphthalene that has formula C16H18FNO3." []
synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:]
synonym: "N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:]
synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48849
is_a: CHEBI:48851

[Term]
id: CHEBI:48450
name: 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." []
synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:]
synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:]
synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48448

[Term]
id: CHEBI:48453
name: 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." []
synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:]
synonym: "N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:]
synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48448

[Term]
id: CHEBI:42484
name: 2,2-difluoro-N-(2-phenylethyl)acetamide
alt_id: CHEBI:33073
alt_id: CHEBI:42481
def: "A 2-fluoroacetamide that has formula C10H11F2NO." []
synonym: "2,2-difluoro-N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE" RELATED [PDBeChem:]
synonym: "C10H11F2NO" RELATED FORMULA [ChEBI:]
synonym: "FC(F)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGDCREPVVSVRFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48849

[Term]
id: CHEBI:53124
name: 2-fluoroacetamide
def: "Acetamide substituted at C-2 by a fluorine atom." []
synonym: "Fluoracetamide" RELATED [NIST Chemistry WebBook:]
synonym: "Monofluoroacetamide" RELATED [ChemIDplus:]
synonym: "Fluoroacetamide" RELATED [ChemIDplus:]
synonym: "Fluoroacetic acid amide" RELATED [ChemIDplus:]
synonym: "2-fluoroacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4FNO" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVTWJXMFYOXOKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48849

[Term]
id: CHEBI:30321
name: 2-hydroxyacetamide
def: "An acetamide that has formula C2H5NO2." []
synonym: "Glycolamide" RELATED [ChemIDplus:]
synonym: "2-Hydroxyacetimidic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycollamide" RELATED [ChemIDplus:]
synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZGPACAKMCUCKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:39061
name: ACES
is_a: CHEBI:22160

[Term]
id: CHEBI:39060
name: N-(2-acetamido)-2-aminoethanesulfonic acid
def: "A Good's buffer substance, pKa = 6.9 at 20 degreeC." []
synonym: "N-(carbamoylmethyl)taurine" RELATED [ChemIDplus:]
synonym: "2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-acetamido)-2-aminoethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CNCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39061
is_a: CHEBI:37793

[Term]
id: CHEBI:51041
name: acamprosate
def: "An acetamide that has formula C5H11NO4S." []
synonym: "acamprosato" RELATED INN [ChEBI:]
synonym: "N-Acetylhomotaurine" RELATED [ChemIDplus:]
synonym: "3-acetamidopropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acamprosate" RELATED INN [ChEBI:]
synonym: "acamprosatum" RELATED INN [ChEBI:]
synonym: "3-Acetamido-1-propanesulfonic acid" RELATED [DrugBank:]
synonym: "C5H11NO4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:22160

[Term]
id: CHEBI:51931
name: N-benzylacetamides
def: "Amides based on a skeleton with the general formula RNHC=OCH(3) where R is a benzyl or substituted-benzyl group." []
synonym: "benzyl acetamides" RELATED [ChEBI:]
synonym: "benzylacetamides" RELATED [ChEBI:]
synonym: "benzyl-acetamides" RELATED [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:52057
name: N-acetylphosphinothricin
def: "An acetamide that has formula C7H14NO5P." []
synonym: "2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC(CCP(C)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZVQOWUYAAWBCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160
relationship: is_conjugate_acid_of CHEBI:58879

[Term]
id: CHEBI:116915
name: 4-chloroacetanilide
alt_id: CHEBI:34396
def: "Acetanilide substituted at the para-position by a chloro group." []
synonym: "N-Acetyl-p-chloroaniline" RELATED [ChemIDplus:]
synonym: "N-(4-Chloro-phenyl)-acetamide" RELATED [ChEMBL:]
synonym: "N-(4-chlorophenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chloroacetanilide" RELATED [ChemIDplus:]
synonym: "N-(p-Chlorophenyl)acetamide" RELATED [ChemIDplus:]
synonym: "4'-Chloroacetanilide" RELATED [ChemIDplus:]
synonym: "4-Chloroacetanilide" EXACT [KEGG COMPOUND:]
synonym: "C8H8ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGUOCFNAWIODMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:55469
name: N-acetyl-2-arylethylamine
def: "An acetamide compound of general formula RCH2CH2NHC(=O)CH3 where R represents an aryl moiety." []
synonym: "N-acetyl-2-arylethylamines" RELATED [ChEBI:]
synonym: "C4H8NOR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCC[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:18177
name: N-acetylphenylethylamine
alt_id: CHEBI:12581
alt_id: CHEBI:7220
alt_id: CHEBI:21627
def: "A N-acetyl-2-arylethylamine that has formula C10H13NO." []
synonym: "N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-phenethylacetamide" RELATED [ChemIDplus:]
synonym: "N-acetylphenethylamine" RELATED [ChemIDplus:]
synonym: "N-beta-phenylethylacetamide" RELATED [ChemIDplus:]
synonym: "N-(2-Phenylethyl)-acetamide" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylphenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MODKMHXGCGKTLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55469

[Term]
id: CHEBI:55515
name: N-acetyltryptamine
def: "A tryptamine compound having an acetyl substituent attached to the side-chain amino function." []
synonym: "N-[2-(1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVUGEQAEQJTCIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:17697
name: N-acetylserotonin
alt_id: CHEBI:21630
alt_id: CHEBI:12582
alt_id: CHEBI:7223
def: "An acetamide that has formula C12H14N2O2." []
synonym: "N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide" RELATED [ChemIDplus:]
synonym: "N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylserotonin" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:]
synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:16796
name: melatonin
alt_id: CHEBI:14577
alt_id: CHEBI:25180
alt_id: CHEBI:6730
def: "A tryptamine that has formula C13H16N2O2." []
synonym: "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[2-(5-methoxyindol-3-yl)ethyl]acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "5-methoxy-N-acetyltryptamine" RELATED [ChemIDplus:]
synonym: "melatonine" RELATED [ChEBI:]
synonym: "Melatonin" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-5-methoxytryptamine" RELATED [KEGG COMPOUND:]
synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCNC(C)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160
is_a: CHEBI:27162

[Term]
id: CHEBI:16844
name: N(3')-acetyl-2-deoxystreptamine antibiotic
alt_id: CHEBI:12638
alt_id: CHEBI:21824
alt_id: CHEBI:7376
synonym: "N3'-Acetyl-2-deoxystreptamine antibiotic" RELATED [KEGG COMPOUND:]
synonym: "C8H14N2O4R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C[C@@H](N)[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:22160
relationship: is_conjugate_base_of CHEBI:57921

[Term]
id: CHEBI:22204
name: acetylspermidine
synonym: "C9H21N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:17927
name: N(1)-acetylspermidine
alt_id: CHEBI:7356
alt_id: CHEBI:21798
alt_id: CHEBI:12625
def: "An acetylspermidine having the acetyl group at the N1-position." []
synonym: "1-N-acetylspermidine" RELATED [ChemIDplus:]
synonym: "N-{3-[(4-aminobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-Acetylspermidine" RELATED [KEGG COMPOUND:]
synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQTAVJHICJWXBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58324
is_a: CHEBI:22204

[Term]
id: CHEBI:27911
name: N(8)-acetylspermidine
alt_id: CHEBI:21900
alt_id: CHEBI:7420
def: "An acetylspermidine that has formula C9H21N3O." []
synonym: "N(8)-monoacetylspermidine" RELATED [ChemIDplus:]
synonym: "N-{4-[(3-aminopropyl)amino]butyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N8-Acetylspermidine" RELATED [KEGG COMPOUND:]
synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FONIWJIDLJEJTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58535
is_a: CHEBI:22204

[Term]
id: CHEBI:7351
name: N(4)-acetyl-L-2,4-diaminobutyric acid
def: "The N(4)-acetyl derivative of L-2,4-diaminobutyric acid" []
synonym: "N-gamma-Acetyldiaminobutyrate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-4-(acetylamino)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-2,4-diaminobutyrate" RELATED [KEGG COMPOUND:]
synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLZRFVZUZIJABA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:258351
name: practolol
alt_id: CHEBI:8348
alt_id: CHEBI:101380
def: "N-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias." []
synonym: "4'-(2-hydroxy-3-(isopropylamino)propoxy)acetanilide" RELATED [ChemIDplus:]
synonym: "N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:]
synonym: "1-(4-acetamidophenoxy)-3-isopropylamino-2-propanol" RELATED [ChemIDplus:]
synonym: "practololum" RELATED INN [ChemIDplus:]
synonym: "(+-)-practolol" RELATED [ChEBI:]
synonym: "practolol" RELATED INN [ChemIDplus:]
synonym: "N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:35533
is_a: CHEBI:23981
is_a: CHEBI:35681
is_a: CHEBI:22160

[Term]
id: CHEBI:28483
name: N-acetylhistamine
alt_id: CHEBI:40586
alt_id: CHEBI:20295
alt_id: CHEBI:1775
def: "An acetamide comprising histamine having an acetyl group attached to the side-chain amino function." []
synonym: "omega-N-acetylhistamine" RELATED [ChEBI:]
synonym: "N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-acetylhistamine" RELATED [ChEBI:]
synonym: "4-(2-acetamidoethyl)imidazole" RELATED [ChEBI:]
synonym: "Nalpha-acetylhistamine" RELATED [ChEBI:]
synonym: "Nomega-acetylhistamine" RELATED [ChEBI:]
synonym: "4-(2-acetylaminoethyl)imidazole" RELATED [ChEBI:]
synonym: "N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE" RELATED [PDBeChem:]
synonym: "4-(beta-Acetylaminoethyl)imidazole" RELATED [KEGG COMPOUND:]
synonym: "C7H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22160

[Term]
id: CHEBI:28515
name: acetoacetamide
alt_id: CHEBI:2390
alt_id: CHEBI:22171
def: "A monocarboxylic acid amide that has formula C4H7NO2." []
synonym: "acetylacetamide" RELATED [ChemIDplus:]
synonym: "acetoacetic acid amide" RELATED [ChemIDplus:]
synonym: "3-oxobutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AAA" RELATED [KEGG COMPOUND:]
synonym: "Acetoacetamide" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCPWJFKTWGFEHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:29348
name: fatty amide
alt_id: CHEBI:22310
alt_id: CHEBI:35749
alt_id: CHEBI:22330
alt_id: CHEBI:38838
alt_id: CHEBI:2572
alt_id: CHEBI:13247
def: "A monocarboxylic acid amide derived from a fatty acid." []
synonym: "fatty amide" EXACT [ChEBI:]
synonym: "fatty amides" RELATED [LIPID MAPS:]
synonym: "Aliphatic amide" RELATED [KEGG COMPOUND:]
synonym: "an aliphatic amide" RELATED [UniProt:]
synonym: "CHNOR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:18059
is_a: CHEBI:29347

[Term]
id: CHEBI:46931
name: capsaicinoid
def: "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers." []
synonym: "capsaicinoids" RELATED [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:3374
name: capsaicin
def: "A capsaicinoid that has formula C18H27NO3." []
synonym: "Zostrix" RELATED [KEGG DRUG:]
synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:]
synonym: "Capsaicin" EXACT [KEGG COMPOUND:]
synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:]
synonym: "Isodecenoic acid vanillylamide" RELATED [ChemIDplus:]
synonym: "C18H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46931

[Term]
id: CHEBI:46932
name: dihydrocapsaicin
def: "A capsaicinoid that has formula C18H29NO3." []
synonym: "6,7-Dihydrocapsaicin" RELATED [ChemIDplus:]
synonym: "8-methyl-N-vanillylnonanamide" RELATED [ChemIDplus:]
synonym: "N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46931

[Term]
id: CHEBI:46936
name: nonivamide
def: "A capsaicinoid that has formula C17H27NO3." []
synonym: "N-(4-hydroxy-3-methoxybenzyl)nonanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxymethoxybenzyl pelargonamide" RELATED [ChemIDplus:]
synonym: "N-Nonanoyl vanillylamide" RELATED [ChemIDplus:]
synonym: "Pseudocapsaicin" RELATED [ChemIDplus:]
synonym: "Pelargonyl vanillylamide" RELATED [ChemIDplus:]
synonym: "Vanillyl-N-nonylamide" RELATED [ChemIDplus:]
synonym: "N-Vanillylnonamide" RELATED [ChemIDplus:]
synonym: "N-Vanillylpelargonamide" RELATED [ChemIDplus:]
synonym: "C17H27NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGOVYLWUIBMPGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46931

[Term]
id: CHEBI:43778
name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
is_a: CHEBI:22950
is_a: CHEBI:29348

[Term]
id: CHEBI:43199
name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
is_a: CHEBI:22950
is_a: CHEBI:29348

[Term]
id: CHEBI:116314
name: oleamide
alt_id: CHEBI:42271
def: "A fatty amide derived from oleic acid." []
synonym: "(9Z)-octadec-9-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oleyl amide" RELATED [ChemIDplus:]
synonym: "(9Z)-9-Octadecenamide" RELATED [NIST Chemistry WebBook:]
synonym: "Oleic acid amide" RELATED [LIPID MAPS:]
synonym: "9-Octadecenamide" RELATED [ChemIDplus:]
synonym: "Oleylamide" RELATED [ChemIDplus:]
synonym: "(Z)-Octadec-9-enoic acid amide" RELATED [ChEMBL:]
synonym: "9Z-octadecenamide" RELATED [LIPID MAPS:]
synonym: "cis-9,10-Octadecenoamide" RELATED [NIST Chemistry WebBook:]
synonym: "9-Octadecenamide" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-9-Octadecenamide" RELATED [ChemIDplus:]
synonym: "C18H35NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FATBGEAMYMYZAF-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:58961
name: N-arachidonoylglycine
def: "Biologically active derivative of anandamide" []
synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-arachidonoyl glycine" RELATED [LIPID MAPS:]
synonym: "N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycine" RELATED [LIPID MAPS:]
synonym: "NAGly" RELATED [SUBMITTER:]
synonym: "C22H35NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLEARPUNMCCKMP-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16180
is_a: CHEBI:29348
relationship: is_conjugate_acid_of CHEBI:59002

[Term]
id: CHEBI:53751
name: linolenic acid anilide
def: "An amide conjugate of linolenic acid and aniline." []
synonym: "all-cis-9,12,15-N-phenyloctadecatrieneamide" RELATED [ChEBI:]
synonym: "linolenoylanilide" RELATED [ChEBI:]
synonym: "linolenic anilide" RELATED [ChEBI:]
synonym: "aniline linolenate" RELATED [ChEBI:]
synonym: "alpha-linolenic acid anilide" RELATED [ChEBI:]
synonym: "alpha-linolenic anilide" RELATED [ChEBI:]
synonym: "(9Z,12Z,15Z)-N-phenyloctadeca-9,12,15-trienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H35NO" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZKAKOYDAZMSSR-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13248
is_a: CHEBI:29348

[Term]
id: CHEBI:53722
name: linoleylanilide
def: "An amide conjugate of linoleic acid and aniline." []
synonym: "cis-9,cis-12-octadecadienoic acid anilide" RELATED [ChEBI:]
synonym: "(Z,Z)-N-phenyl-9,12-octadecadienamide" RELATED [ChemIDplus:]
synonym: "linoleic acid anilide" RELATED [ChEBI:]
synonym: "all-cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:]
synonym: "alpha-linoleic acid anilide" RELATED [ChEBI:]
synonym: "(9Z,12Z)-N-phenyl-9,12-octadecadienamide" RELATED [ChEBI:]
synonym: "cis,cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:]
synonym: "cis,cis-linoleic acid anilide" RELATED [ChEBI:]
synonym: "cis-Delta9,12-octadecadienoic acid anilide" RELATED [ChEBI:]
synonym: "linoleic anilide" RELATED [ChEBI:]
synonym: "(9Z,12Z)-N-phenyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H37NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)/b7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFRLHSQAZLWVEE-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13248
is_a: CHEBI:29348

[Term]
id: CHEBI:60054
name: clinolamide
def: "The amide obtained by formal condensation of linoleic acid with cyclohexylamine." []
synonym: "(9Z,12Z)-N-cyclohexyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "clinolamide" RELATED INN [ChemIDplus:]
synonym: "N-cyclohexyllinoleamide" RELATED [ChemIDplus:]
synonym: "(Z,Z)-N-cyclohexyl-9,12-octadecadienamide" RELATED [ChemIDplus:]
synonym: "clinolamidum" RELATED INN [ChemIDplus:]
synonym: "linoleic acid cyclohexylaminde" RELATED [ChEBI:]
synonym: "clinolamida" RELATED INN [ChemIDplus:]
synonym: "C24H43NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3,(H,25,26)/b7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFSPDNIHQQKLPZ-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:53721
name: oleylanilide
def: "The amide resulting from the formal condensation of oleic acid and aniline." []
synonym: "Oleanilide" RELATED [ChemIDplus:]
synonym: "Oleoylanilide" RELATED [ChemIDplus:]
synonym: "Oleic acid anilide" RELATED [ChemIDplus:]
synonym: "Oleyl anilide" RELATED [ChemIDplus:]
synonym: "(Z)-N-phenyl-9-octadecenamide" RELATED [ChEBI:]
synonym: "(Z)-N-Phenyl-9-octadeceneamide" RELATED [ChemIDplus:]
synonym: "cis-9-Octadecenanilide" RELATED [ChemIDplus:]
synonym: "(9Z)-N-phenyloctadec-9-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPUOCYKJOLQYQS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13248
is_a: CHEBI:29348

[Term]
id: CHEBI:61582
name: 5-amino-4-oxo-2-tetradecylnonadecanamide
def: "A fatty amide comprising nonadecanamide having tetradecyl, oxo and amino substituents at the 2-, 4- and 5-positions respectively." []
synonym: "5-amino-4-oxo-2-tetradecylnonadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H66N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(33(35)37)29-32(36)31(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H2,35,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAPWTVVHYVDAFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:38833
name: decanamide
def: "A fatty amide that has formula C10H21NO." []
synonym: "decanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "decylamide" RELATED [NIST Chemistry WebBook:]
synonym: "decanoic acid amide" RELATED [NIST Chemistry WebBook:]
synonym: "n-decanamide" RELATED [NIST Chemistry WebBook:]
synonym: "decan-1-amide" RELATED [ChemIDplus:]
synonym: "capramide" RELATED [NIST Chemistry WebBook:]
synonym: "C10H21NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUTWLYPCGCUWQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:15860
name: N-methylhexanamide
alt_id: CHEBI:7316
alt_id: CHEBI:21767
alt_id: CHEBI:12519
def: "A fatty amide that has formula C7H15NO." []
synonym: "N-methylcaproamide" RELATED [ChEBI:]
synonym: "N-methylhexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylhexanamide" EXACT [KEGG COMPOUND:]
synonym: "C7H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)NC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSPBQSYWXAROOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348

[Term]
id: CHEBI:22965
name: butanamides
is_a: CHEBI:29348

[Term]
id: CHEBI:28598
name: (-)-(2R,3R)-2,3-dihydroxybutanamide
alt_id: CHEBI:132
alt_id: CHEBI:18485
def: "A butanamide that has formula C4H9NO3." []
synonym: "(2R,3R)-2,3-dihydroxybutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DBA" RELATED [KEGG COMPOUND:]
synonym: "(-)-erythro-(2R,3R)-dihydroxybutylamide" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTMJJNPVAMLQGV-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22965

[Term]
id: CHEBI:50724
name: butanamide
alt_id: CHEBI:41114
alt_id: CHEBI:22964
def: "A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia." []
synonym: "Butyramid" RELATED [ChEBI:]
synonym: "butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoic acid, amide" RELATED [ChemIDplus:]
synonym: "butyrylamide" RELATED [ChEBI:]
synonym: "n-butyramide" RELATED [NIST Chemistry WebBook:]
synonym: "n-C3H7C(O)NH2" RELATED [NIST Chemistry WebBook:]
synonym: "n-butylamide" RELATED [NIST Chemistry WebBook:]
synonym: "C3H7C(O)NH2" RELATED [ChEBI:]
synonym: "n-butanamide" RELATED [ChEBI:]
synonym: "BUTYRAMIDE" RELATED [PDBeChem:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "CCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22965

[Term]
id: CHEBI:18062
name: 4-guanidinobutanamide
alt_id: CHEBI:1833
alt_id: CHEBI:20371
alt_id: CHEBI:11990
def: "A butanamide having a guanidino group at the 4-position." []
synonym: "4-Guanidinobutyramide" RELATED [ChemIDplus:]
synonym: "Tiformin" RELATED [ChemIDplus:]
synonym: "4-(carbamimidamido)butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Guanidinobutanamide" EXACT [KEGG COMPOUND:]
synonym: "4-guanidobutanamide" RELATED [ChEBI:]
synonym: "C5H12N4O" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHVFECVVGNXFKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:22965
relationship: is_conjugate_base_of CHEBI:58365

[Term]
id: CHEBI:50095
name: bucladesine
def: "A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP." []
synonym: "bucladesina" RELATED INN [ChemIDplus:]
synonym: "3',5'-cyclic AMP dibutyrate" RELATED [ChemIDplus:]
synonym: "dibutyryladenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:]
synonym: "dibutyryl cyclic AMP" RELATED [ChemIDplus:]
synonym: "bucladesinum" RELATED INN [ChemIDplus:]
synonym: "6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6),O(2')-dibutyryl cyclic AMP" RELATED [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryladenosine 3',5'-monophosphate" RELATED [ChemIDplus:]
synonym: "dibutyryl cAMP" RELATED [ChemIDplus:]
synonym: "dibutyryl cyclic 3',5'-adenylic acid" RELATED [ChemIDplus:]
synonym: "dibutyryl-3',5'-AMP" RELATED [ChemIDplus:]
synonym: "N(6),2'-O-dibutyryl cAMP" RELATED [ChemIDplus:]
synonym: "N(6),2'-O-dibutyryl cyclic AMP" RELATED [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl cyclic 3',5'-AMP" RELATED [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl cAMP" RELATED [ChemIDplus:]
synonym: "dibutyryl adenosine 3',5'-cyclic phosphate" RELATED [ChemIDplus:]
synonym: "bucladesine" RELATED INN [ChemIDplus:]
synonym: "dibutyryl cyclic adenosine 3',5'-monophosphate" RELATED [ChemIDplus:]
synonym: "dibutyryladenosine cyclic monophosphate" RELATED [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl-3',5'-cyclic AMP" RELATED [ChemIDplus:]
synonym: "dibutyryl 3',5'-cyclic AMP" RELATED [ChemIDplus:]
synonym: "dibutyryl adenosine 3',5'-monophosphate" RELATED [ChemIDplus:]
synonym: "C18H24N5O8P" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJGYSWNGNKCJSB-YVLZZHOMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50477
is_a: CHEBI:19834
is_a: CHEBI:22965

[Term]
id: CHEBI:18120
name: 5-aminopentanamide
alt_id: CHEBI:12110
alt_id: CHEBI:20548
alt_id: CHEBI:2036
def: "A fatty amide consisting of pentanamide having an amino substituent at the 5-position." []
synonym: "5-aminopentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminovaleric acid amide" RELATED [ChEBI:]
synonym: "5-aminovaleramide" RELATED [ChEBI:]
synonym: "5-Aminopentanamide" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTIAVLWNTIXJDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29348
relationship: is_conjugate_base_of CHEBI:58382

[Term]
id: CHEBI:39623
name: N-benzyl-2-(2,6-dimethylphenoxy)-N-[((3R,4S)-4-\{[isobutyl(phenylsulfonyl)amino]methyl\}pyrrolidin-3-yl)methyl]acetamide
is_a: CHEBI:38260
is_a: CHEBI:29347
is_a: CHEBI:35358

[Term]
id: CHEBI:43964
name: 7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-2H-chromene-3-carboxamide
is_a: CHEBI:23403
is_a: CHEBI:35356
is_a: CHEBI:38275
is_a: CHEBI:29347

[Term]
id: CHEBI:44987
name: (2S)-N-((1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-\{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino\}propyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
is_a: CHEBI:46733
is_a: CHEBI:38275
is_a: CHEBI:38295
is_a: CHEBI:29347

[Term]
id: CHEBI:40696
name: N-\{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl\}-1,3-thiazole-4-carboxamide
is_a: CHEBI:38418
is_a: CHEBI:35622
is_a: CHEBI:29347
is_a: CHEBI:46770

[Term]
id: CHEBI:46770
name: pyrrolidinecarboxamide
synonym: "pyrrolidinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:29347

[Term]
id: CHEBI:40149
name: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
def: "A pyrrolidinecarboxamide that has formula C17H22N2O2." []
synonym: "(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE" EXACT [PDBeChem:]
synonym: "C17H22N2O2" RELATED FORMULA [PDBeChem:]
synonym: "O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVUSHGJZBZMDML-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46770

[Term]
id: CHEBI:3745
name: clindamycin
def: "A S-glycosyl compound that has formula C18H33ClN2O5S." []
synonym: "7(S)-Chloro-7-deoxylincomycin" RELATED [ChemIDplus:]
synonym: "7-CDL" RELATED [ChemIDplus:]
synonym: "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside" RELATED [ChemIDplus:]
synonym: "Cleocin (TN)" RELATED [KEGG DRUG:]
synonym: "Clindamycin" EXACT [KEGG COMPOUND:]
synonym: "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33ClN2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:35275
is_a: CHEBI:46770

[Term]
id: CHEBI:3746
name: clindamycin phosphate
is_a: CHEBI:22529

[Term]
id: CHEBI:43968
name: meropenem
synonym: "meropenem" RELATED INN [ChEBI:]
synonym: "meropenemum" RELATED INN [DrugBank:]
synonym: "Antibiotic SM 7338" RELATED [DrugBank:]
synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Meropenem" EXACT [ChemIDplus:]
synonym: "meropenem anhydrous" RELATED [ChemIDplus:]
synonym: "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMJNNHOOLUXYBV-PQTSNVLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46634
is_a: CHEBI:46770

[Term]
id: CHEBI:6770
name: meropenem trihydrate
def: "A hydrate that has formula C17H25N3O5S.3H2O." []
synonym: "Meronem" RELATED INN [DrugBank:]
synonym: "Merrem" RELATED BRAND_NAME [DrugBank:]
synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid--water (1:3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O5S.3H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTUAQTBUVLKNDJ-OBZXMJSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:47073
name: (2R,4R)-N(1)-(4-chlorophenyl)-N(2)-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
is_a: CHEBI:46770
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:22888

[Term]
id: CHEBI:47145
name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:46770

[Term]
id: CHEBI:47150
name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
is_a: CHEBI:37141
is_a: CHEBI:46770
is_a: CHEBI:38275

[Term]
id: CHEBI:47116
name: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
is_a: CHEBI:36683
is_a: CHEBI:46770
is_a: CHEBI:38275

[Term]
id: CHEBI:47165
name: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
is_a: CHEBI:36683
is_a: CHEBI:46770
is_a: CHEBI:38275

[Term]
id: CHEBI:39727
name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide
is_a: CHEBI:38298
is_a: CHEBI:24780
is_a: CHEBI:38338
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:47059
name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl\}-L-prolinamide
is_a: CHEBI:36683
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:47058
name: beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:404903
name: ertapenem
alt_id: CHEBI:471574
def: "Meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal  and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract." []
synonym: "(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "ERTAPENEM" EXACT [ChEMBL:]
synonym: "ertapenem" RELATED INN [KEGG DRUG:]
synonym: "(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid" RELATED [ChEBI:]
synonym: "C22H25N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46634
is_a: CHEBI:46770
relationship: is_conjugate_acid_of CHEBI:60071

[Term]
id: CHEBI:46853
name: piperazinecarboxamide
synonym: "piperazinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:29347

[Term]
id: CHEBI:44032
name: indinavir
alt_id: CHEBI:5898
alt_id: CHEBI:44029
def: "A N-(2-hydroxyethyl)piperazine that has formula C36H47N5O4." []
synonym: "2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide" RELATED [ChemIDplus:]
synonym: "(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indinavir" EXACT [KEGG COMPOUND:]
synonym: "C36H47N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46851
is_a: CHEBI:46853
is_a: CHEBI:35779

[Term]
id: CHEBI:39666
name: 1-[2-hydroxy-4-(2-hydroxy-5-methylcyclopentylcarbamoyl)-5-phenylpentyl]-4-(3-pyridin-3-ylpropionyl)piperazine-2-(N-tert-butyl)carboxamide
is_a: CHEBI:23003
is_a: CHEBI:46845
is_a: CHEBI:46853

[Term]
id: CHEBI:43700
name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-phenylmethyl-4-hydroxy-5-[(2S)-4-(benzofuran-2-ylmethyl)-2-(tert-butylaminocarbonyl)piperazin-1-yl]pentanamide
is_a: CHEBI:46853
is_a: CHEBI:46940
is_a: CHEBI:38830
is_a: CHEBI:46845

[Term]
id: CHEBI:46513
name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-5-[(2S)-2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(phenylmethyl)pentanamide
is_a: CHEBI:46853
is_a: CHEBI:38298
is_a: CHEBI:46845
is_a: CHEBI:46940

[Term]
id: CHEBI:46549
name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide
is_a: CHEBI:46853
is_a: CHEBI:46940
is_a: CHEBI:46845
is_a: CHEBI:38198

[Term]
id: CHEBI:46501
name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide
is_a: CHEBI:46853
is_a: CHEBI:46845
is_a: CHEBI:38298
is_a: CHEBI:46940

[Term]
id: CHEBI:47109
name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-\{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino\}-5-oxopentyl]-N-tert-butyl-4-\{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl\}piperazine-2-carboxamide
is_a: CHEBI:46853
is_a: CHEBI:38314

[Term]
id: CHEBI:55356
name: (R)-piperazine-2-carboxamide
def: "A piperazine-2-carboxamide having (R)-configuration." []
synonym: "(2R)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46853
relationship: is_conjugate_base_of CHEBI:58916

[Term]
id: CHEBI:55359
name: (R)-N-tert-butylpiperazine-2-carboxamide
def: "An N-tert-butyl substituted piperazine-2-carboxamide having (R)-configuration." []
synonym: "(2R)-N-tert-butylpiperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19N3O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEZDMLLCIUSINT-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46853
relationship: is_conjugate_base_of CHEBI:60254

[Term]
id: CHEBI:55391
name: (S)-piperazine-2-carboxamide
def: "A piperazine-2-carboxamide having (S)-configuration." []
synonym: "(2S)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46853
relationship: is_conjugate_base_of CHEBI:58919

[Term]
id: CHEBI:46921
name: indolecarboxamide
synonym: "indolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:29347

[Term]
id: CHEBI:43554
name: N-(4-\{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
is_a: CHEBI:46920
is_a: CHEBI:46845
is_a: CHEBI:46921
is_a: CHEBI:38669

[Term]
id: CHEBI:44338
name: 1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-5-nitro-1H-indole-3-carboxamide
is_a: CHEBI:21731
is_a: CHEBI:46921
is_a: CHEBI:35716
is_a: CHEBI:19569

[Term]
id: CHEBI:43693
name: N-(4-\{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
is_a: CHEBI:38669
is_a: CHEBI:46921
is_a: CHEBI:46942
is_a: CHEBI:48585

[Term]
id: CHEBI:47487
name: 1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide
is_a: CHEBI:46921
is_a: CHEBI:48613
is_a: CHEBI:36683

[Term]
id: CHEBI:47486
name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide
is_a: CHEBI:48613
is_a: CHEBI:46921
is_a: CHEBI:36683
is_a: CHEBI:18379
is_a: CHEBI:26961
is_a: CHEBI:55373

[Term]
id: CHEBI:47485
name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide
is_a: CHEBI:46921
is_a: CHEBI:26961
is_a: CHEBI:55373
is_a: CHEBI:36683
is_a: CHEBI:48613

[Term]
id: CHEBI:43486
name: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
is_a: CHEBI:48613
is_a: CHEBI:46921

[Term]
id: CHEBI:46937
name: QX-314
def: "A monocarboxylic acid amide that has formula C16H27N2O." []
synonym: "2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H27N2O" RELATED FORMULA [ChEBI:]
synonym: "CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYEBKOFMWAMBFV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:46428
name: N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl\}cyclopropanecarboxamide
is_a: CHEBI:46920
is_a: CHEBI:46848
is_a: CHEBI:29347
is_a: CHEBI:26410
is_a: CHEBI:38338

[Term]
id: CHEBI:43574
name: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide
is_a: CHEBI:26513
is_a: CHEBI:25477
is_a: CHEBI:29347
is_a: CHEBI:36588
is_a: CHEBI:46948

[Term]
id: CHEBI:44189
name: (1R)-2-[(cyanomethyl)amino]-1-(\{[2-(difluoromethoxy)benzyl]sulfonyl\}methyl)-2-oxoethyl morpholine-4-carboxylate
is_a: CHEBI:38785
is_a: CHEBI:37143
is_a: CHEBI:18379
is_a: CHEBI:29347
is_a: CHEBI:23003

[Term]
id: CHEBI:41074
name: (4S)-4-\{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino\}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:26961
is_a: CHEBI:37143
is_a: CHEBI:38785
is_a: CHEBI:29347

[Term]
id: CHEBI:45654
name: ethyl 3-phenyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}propionate
is_a: CHEBI:36393
is_a: CHEBI:29347
is_a: CHEBI:35358
is_a: CHEBI:33308

[Term]
id: CHEBI:41511
name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
is_a: CHEBI:38785
is_a: CHEBI:29347
is_a: CHEBI:38610

[Term]
id: CHEBI:44210
name: (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
is_a: CHEBI:38329
is_a: CHEBI:29347
is_a: CHEBI:35358

[Term]
id: CHEBI:44203
name: (5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
is_a: CHEBI:35358
is_a: CHEBI:29347
is_a: CHEBI:38329

[Term]
id: CHEBI:40306
name: N-[(1S)-3-methyl-1-(\{(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl\}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
is_a: CHEBI:38785
is_a: CHEBI:38830
is_a: CHEBI:46986
is_a: CHEBI:38193
is_a: CHEBI:29347

[Term]
id: CHEBI:42099
name: 9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide
is_a: CHEBI:22213
is_a: CHEBI:29347
is_a: CHEBI:38785

[Term]
id: CHEBI:41259
name: N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N(2)-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
is_a: CHEBI:35358
is_a: CHEBI:37143
is_a: CHEBI:38785
is_a: CHEBI:29347

[Term]
id: CHEBI:40156
name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
is_a: CHEBI:24129
is_a: CHEBI:26151
is_a: CHEBI:29347
is_a: CHEBI:18379

[Term]
id: CHEBI:39709
name: N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl\}butyl]-1-benzofuran-2-carboxamide
is_a: CHEBI:38830
is_a: CHEBI:29347
is_a: CHEBI:46986
is_a: CHEBI:48100

[Term]
id: CHEBI:47668
name: 1,3-selenazole-4-carboxamide adenine beta-methylenedinucleotide
is_a: CHEBI:48101
is_a: CHEBI:48103
is_a: CHEBI:29347
is_a: CHEBI:37040

[Term]
id: CHEBI:39489
name: N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl\}sulfonyl)-L-valine
is_a: CHEBI:38830
relationship: has_parent_hydride CHEBI:17097
is_a: CHEBI:27267
is_a: CHEBI:29347
is_a: CHEBI:35358

[Term]
id: CHEBI:43344
name: N-[(1S)-1-\{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl\}-3-methylbutyl]-1-benzofuran-2-carboxamide
is_a: CHEBI:48105
is_a: CHEBI:48100
is_a: CHEBI:38830
is_a: CHEBI:29347

[Term]
id: CHEBI:42565
name: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
is_a: CHEBI:37948
is_a: CHEBI:38831
is_a: CHEBI:38835
is_a: CHEBI:29347

[Term]
id: CHEBI:46089
name: 5'-O-[(S)-\{[6-(\{[6-(\{6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl\}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl\}amino)hexyl]oxy\}(hydroxy)phosphoryl]thymidine
is_a: CHEBI:48133
is_a: CHEBI:36995
is_a: CHEBI:29347

[Term]
id: CHEBI:45057
name: 5'-O-\{(S)-hydroxy[(3-\{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino\}propanoyl)oxy]phosphoryl\}cytidine
is_a: CHEBI:23521
is_a: CHEBI:39457
is_a: CHEBI:29347

[Term]
id: CHEBI:47669
name: 1,3-selenazole-4-carboxamide adenine dinucleotide
is_a: CHEBI:29347
is_a: CHEBI:48103
is_a: CHEBI:37040

[Term]
id: CHEBI:47113
name: (2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-\{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl\}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid
is_a: CHEBI:36683
is_a: CHEBI:38099
is_a: CHEBI:37948
is_a: CHEBI:24789
is_a: CHEBI:25384
is_a: CHEBI:29347

[Term]
id: CHEBI:47210
name: 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
is_a: CHEBI:38314
is_a: CHEBI:24436
is_a: CHEBI:36683
is_a: CHEBI:29347
is_a: CHEBI:22646

[Term]
id: CHEBI:39502
name: butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-(\{[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl\}amino)-2-hydroxypropanoate
is_a: CHEBI:48337
is_a: CHEBI:29347
is_a: CHEBI:35358
is_a: CHEBI:36243

[Term]
id: CHEBI:44532
name: (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-\{[2-(4-hydroxyphenyl)ethyl]carbamoyl\}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
is_a: CHEBI:48338
is_a: CHEBI:33853
is_a: CHEBI:29347
is_a: CHEBI:35285

[Term]
id: CHEBI:40415
name: 3-(\{cis-4-[(2-\{[2-(acetylamino)ethyl]disulfanyl\}ethyl)carbamoyl]cyclohexyl\}carbamoyl)pyrazine-2-carboxylic acid
is_a: CHEBI:29347
is_a: CHEBI:35489
is_a: CHEBI:48345

[Term]
id: CHEBI:43314
name: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
is_a: CHEBI:48384
is_a: CHEBI:22512
is_a: CHEBI:29347

[Term]
id: CHEBI:43413
name: (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
is_a: CHEBI:48384
is_a: CHEBI:35359
is_a: CHEBI:29347

[Term]
id: CHEBI:47483
name: (5S)-2-\{2-[(4-bromophenyl)sulfonyl]ethyl\}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
is_a: CHEBI:48384
is_a: CHEBI:37141
is_a: CHEBI:35359
is_a: CHEBI:29347

[Term]
id: CHEBI:4798
name: entacapone
def: "A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group." []
synonym: "entacapone" RELATED INN [KEGG DRUG:]
synonym: "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide" RELATED [Patent:]
synonym: "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide" RELATED [ChemIDplus:]
synonym: "Entacapone" EXACT [KEGG COMPOUND:]
synonym: "Comtan" RELATED BRAND_NAME [DrugBank:]
synonym: "Comtess" RELATED [DrugBank:]
synonym: "entacapona" RELATED INN [ChemIDplus:]
synonym: "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "entacaponum" RELATED INN [ChemIDplus:]
synonym: "C14H15N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:18379
is_a: CHEBI:33566

[Term]
id: CHEBI:48438
name: pyrimidinecarboxamide
synonym: "pyrimidinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:29347

[Term]
id: CHEBI:44912
name: N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide
is_a: CHEBI:48438

[Term]
id: CHEBI:44684
name: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
is_a: CHEBI:48438
is_a: CHEBI:37143

[Term]
id: CHEBI:593538
name: N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
alt_id: CHEBI:44802
alt_id: CHEBI:572327
def: "A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents." []
synonym: "N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16N6O2" RELATED FORMULA [ChEBI:]
synonym: "O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHPBWKYFMTXWAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:48438

[Term]
id: CHEBI:48470
name: amidobenzoic acid
synonym: "amidobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:29347

[Term]
id: CHEBI:47621
name: 2-(2,4-dichlorobenzoylamino)-5-(pyrimidin-2-yloxy)benzoic acid
is_a: CHEBI:36683
is_a: CHEBI:48470
is_a: CHEBI:48535

[Term]
id: CHEBI:52745
name: 5-(N-hexadecanoyl)aminofluorescin
def: "A fluorescin compound having a hexadecanoylamino substituent at the 5-position." []
synonym: "haf" RELATED [ChEBI:]
synonym: "5-(hexadecanoylamino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H43NO6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-28(31(22-25)36(41)42)35-29-20-17-26(38)23-32(29)43-33-24-27(39)18-21-30(33)35/h16-24,38H,2-15H2,1H3,(H,37,40)(H,41,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIOAQWNBYGPMHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:48470

[Term]
id: CHEBI:16606
name: N-benzoyl-4-hydroxyanthranilic acid
alt_id: CHEBI:7249
alt_id: CHEBI:12589
alt_id: CHEBI:21678
def: "The N-benzoyl-4-hydroxy derivative of anthranilic acid." []
synonym: "2-(benzoylamino)-4-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "2-benzamido-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Benzoyl-4-hydroxyanthranilate" RELATED [KEGG COMPOUND:]
synonym: "C14H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOUTQJDMGSCPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57833
is_a: CHEBI:48470

[Term]
id: CHEBI:50037
name: N-benzoylanthranilic acid
def: "An amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position." []
synonym: "dianthramid B" RELATED [ChEBI:]
synonym: "2-benzamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-carboxybenzanilide" RELATED [ChEBI:]
synonym: "o-benzamidobenzoic acid" RELATED [ChEBI:]
synonym: "2-(Benzoylamino)benzoic acid" RELATED [ChemIDplus:]
synonym: "C14H11NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17331
is_a: CHEBI:48470

[Term]
id: CHEBI:36575
name: N-formylanthranilic acid
alt_id: CHEBI:19417
alt_id: CHEBI:5154
def: "An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group." []
synonym: "2-(Formylamino)benzoic acid" RELATED [ChemIDplus:]
synonym: "2-(Formylamino)-benzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18410
is_a: CHEBI:48470

[Term]
id: CHEBI:36555
name: N-acetylanthranilic acid
alt_id: CHEBI:32578
alt_id: CHEBI:19414
def: "An amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group." []
synonym: "o-Acetamidobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-Acetoaminobenzoic acid" RELATED [ChemIDplus:]
synonym: "2-Carboxyacetanilide" RELATED [ChemIDplus:]
synonym: "2-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Acetylamino)benzoic acid" RELATED [ChemIDplus:]
synonym: "2-(Acetylamino)-benzoic acid" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylanthranilic acid" EXACT [ChemIDplus:]
synonym: "C9H9NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSACCXVHEVWNMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16803
is_a: CHEBI:48470

[Term]
id: CHEBI:41191
name: 6-[4-amino-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3-[3-amino-5-(N-methylguanidino)pentanoylamino]-3,6-dihydro-2H-pyran-2-carboxylic acid
is_a: CHEBI:48512
is_a: CHEBI:24436
is_a: CHEBI:29347
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:38340

[Term]
id: CHEBI:40343
name: 7-amino-1-methyl-3-[2-methyl-5-(\{[3-(trifluoromethyl)phenyl]carbonyl\}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium
is_a: CHEBI:48514
is_a: CHEBI:29347
is_a: CHEBI:37143

[Term]
id: CHEBI:43192
name: N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide
is_a: CHEBI:46908
is_a: CHEBI:48536
is_a: CHEBI:29347

[Term]
id: CHEBI:40456
name: (2S)-N-[(1S,3S,4S)-1-benzyl-4-\{[(2,6-dimethylphenoxy)acetyl]amino\}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide
is_a: CHEBI:38337
is_a: CHEBI:29347

[Term]
id: CHEBI:39984
name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl\}acetamide
is_a: CHEBI:38338
is_a: CHEBI:46969
is_a: CHEBI:29347

[Term]
id: CHEBI:41363
name: N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino\}pyrimidin-2-yl)amino]phenyl\}cyclopropanecarboxamide
is_a: CHEBI:29347
is_a: CHEBI:38338
is_a: CHEBI:37143

[Term]
id: CHEBI:45422
name: propionamide
def: "A monocarboxylic acid amide that has formula C3H7NO." []
synonym: "Propionic amide" RELATED [ChemIDplus:]
synonym: "Propanimidic acid" RELATED [ChemIDplus:]
synonym: "PROPIONAMIDE" EXACT [PDBeChem:]
synonym: "propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionimidic acid" RELATED [ChemIDplus:]
synonym: "Propionic acid amide" RELATED [ChemIDplus:]
synonym: "Propylamide" RELATED [ChemIDplus:]
synonym: "C3H7NO" RELATED FORMULA [PDBeChem:]
synonym: "CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:48445
name: N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
def: "A methoxynaphthalene that has formula C17H21NO3." []
synonym: "N-[3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:]
synonym: "N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48851

[Term]
id: CHEBI:48446
name: N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." []
synonym: "N-[(2S)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2S)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48445

[Term]
id: CHEBI:48447
name: N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." []
synonym: "N-[(2R)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:]
synonym: "N-[(2R)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48445

[Term]
id: CHEBI:47440
name: (2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino\}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl\}propanamide
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:35358

[Term]
id: CHEBI:40128
name: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
is_a: CHEBI:26410
is_a: CHEBI:29347
is_a: CHEBI:55370

[Term]
id: CHEBI:48575
name: 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
is_a: CHEBI:29347
is_a: CHEBI:37143
is_a: CHEBI:35624
is_a: CHEBI:37948
is_a: CHEBI:23230
is_a: CHEBI:55370

[Term]
id: CHEBI:42619
name: (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
is_a: CHEBI:48575

[Term]
id: CHEBI:42421
name: (2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
is_a: CHEBI:48575

[Term]
id: CHEBI:42464
name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
is_a: CHEBI:48575

[Term]
id: CHEBI:44541
name: (2S)-N-\{(1R,2R)-1-benzyl-2-hydroxy-3-[(\{4-[(E)-(hydroxyimino)methyl]phenyl\}sulfonyl)(2-methylpropyl)amino]propyl\}-3-methyl-2-\{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl\}butanamide
is_a: CHEBI:29347
is_a: CHEBI:38418
is_a: CHEBI:35358
is_a: CHEBI:22307
is_a: CHEBI:55370

[Term]
id: CHEBI:48592
name: piperidinecarboxamide
synonym: "piperidinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:29347

[Term]
id: CHEBI:3215
name: bupivacaine
alt_id: CHEBI:250882
def: "A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which N-butylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." []
synonym: "bupivacaine" RELATED INN [ChemIDplus:]
synonym: "DL-Bupivacaine" RELATED [ChemIDplus:]
synonym: "Carbostesin" RELATED [NIST Chemistry WebBook:]
synonym: "bupivacainum" RELATED INN [ChemIDplus:]
synonym: "1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:]
synonym: "bupivacaina" RELATED INN [ChemIDplus:]
synonym: "dl-1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:]
synonym: "Bupivacaine" EXACT [KEGG COMPOUND:]
synonym: "(+-)-Bupivacaine" RELATED [ChemIDplus:]
synonym: "1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28N2O" RELATED FORMULA [ChEBI:]
synonym: "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592

[Term]
id: CHEBI:6149
name: levobupivacaine
def: "The (S)-(-)-enantiomer of bupivacaine." []
synonym: "(-)-bupivacaine" RELATED [ChEBI:]
synonym: "L-(-)-1-Butyl-2',6'-pipecoloxylidide" RELATED [KEGG COMPOUND:]
synonym: "levobupivacaine" RELATED INN [ChemIDplus:]
synonym: "(S)-bupivacaine" RELATED [ChEBI:]
synonym: "Levobupivacaine" EXACT [KEGG COMPOUND:]
synonym: "(S)-1-butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:]
synonym: "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-bupivacaine" RELATED [ChemIDplus:]
synonym: "C18H28N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3215

[Term]
id: CHEBI:60790
name: dextrobupivacaine
def: "The (R)-(+)-enantiomer of bupivacaine." []
synonym: "(R)-bupivacaine" RELATED [ChEBI:]
synonym: "(+)-bupivacaine" RELATED [ChEBI:]
synonym: "D-(+)-bupivacaine" RELATED [ChemIDplus:]
synonym: "D-(+)-1-butyl-2',6'-pipecoloxylidide" RELATED [ChEBI:]
synonym: "D-bupivacaine" RELATED [ChEBI:]
synonym: "D-1-butyl-2',6'-pipecoloxylidide" RELATED [ChEBI:]
synonym: "(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-bupivacaine" RELATED [ChEBI:]
synonym: "C18H28N2O" RELATED FORMULA [ChEBI:]
synonym: "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEBVLXFERQHONN-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3215

[Term]
id: CHEBI:44871
name: (2S)-1-\{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl\}-N-tert-butylpiperidine-2-carboxamide
is_a: CHEBI:38295
is_a: CHEBI:46733
is_a: CHEBI:48592

[Term]
id: CHEBI:45056
name: (2S)-N-tert-butylpiperidine-2-carboxamide
is_a: CHEBI:48592

[Term]
id: CHEBI:6759
name: mepivacaine
alt_id: CHEBI:247981
def: "A piperidinecarboxamide-based local amide anaesthetic (amide caine) in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond." []
synonym: "N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide" RELATED [ChemIDplus:]
synonym: "mepivacaine" RELATED INN [ChemIDplus:]
synonym: "DL-Mepivacaine" RELATED [NIST Chemistry WebBook:]
synonym: "mepivacaina" RELATED INN [ChemIDplus:]
synonym: "mepivacainum" RELATED INN [ChemIDplus:]
synonym: "Carbocaine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-1-Methyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:]
synonym: "1-methyl-2',6'-pipecoloxylidide" RELATED [NIST Chemistry WebBook:]
synonym: "C15H22N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592

[Term]
id: CHEBI:60116
name: nipecotamide
def: "The amide resulting from the formal condensation of nipecotic acid with ammonia." []
synonym: "3-piperidinecarboxamide" RELATED [ChEBI:]
synonym: "hexahydronicotinamide" RELATED [ChEBI:]
synonym: "piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "nipecotic acid amide" RELATED [ChemIDplus:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVOCPVIXARZNQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592

[Term]
id: CHEBI:60115
name: (S)-nipecotamide
def: "The (3S)-enantiomer of nipecotamide." []
synonym: "(3S)-piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-piperidine-3-carboxamide" RELATED [ChEBI:]
synonym: "(3S)-nipecotic acid amide" RELATED [ChEBI:]
synonym: "(S)-nipecotic acid amide" RELATED [ChEBI:]
synonym: "(3S)-hexahydronicotinamide" RELATED [ChEBI:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@H]1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVOCPVIXARZNQN-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60116

[Term]
id: CHEBI:60113
name: (R)-nipecotamide
def: "The (3R)-enantiomer of nipecotamide." []
synonym: "(R)-piperidine-3-carboxamide" RELATED [ChEBI:]
synonym: "(R)-nipecotic acid amide" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-nipecotic acid amide" RELATED [ChEBI:]
synonym: "(3R)-hexahydronicotinamide" RELATED [ChEBI:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVOCPVIXARZNQN-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60116
relationship: is_conjugate_base_of CHEBI:60118

[Term]
id: CHEBI:8890
name: (S)-ropivacaine
alt_id: CHEBI:718203
def: "A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." []
synonym: "Ropivacaine" RELATED [KEGG COMPOUND:]
synonym: "L-N-n-propylpipecolic acid-2,6-xylidide" RELATED [ChEBI:]
synonym: "(S)-(-)-1-propyl-2',6'-pipecoloxylidide" RELATED [ChEBI:]
synonym: "ropivacainum" RELATED INN [ChemIDplus:]
synonym: "(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ropivacaine" RELATED INN [ChemIDplus:]
synonym: "(-)-1-propyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:]
synonym: "(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide" RELATED [ChemIDplus:]
synonym: "ropivacaina" RELATED INN [ChemIDplus:]
synonym: "C17H26N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKMNUMMKYBVTFN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592
is_a: CHEBI:60802

[Term]
id: CHEBI:60802
name: ropivacaine
def: "The piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline." []
synonym: "1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide" RELATED [ChEBI:]
synonym: "racemic ropivacaine" RELATED [ChEBI:]
synonym: "1-propyl-2',6'-pipecoloxylidide" RELATED [ChEBI:]
synonym: "rac-ropivacaine" RELATED [ChEBI:]
synonym: "DL-ropivacaine" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-ropivacaine" RELATED [ChEBI:]
synonym: "N-n-propylpipecolic acid-2,6-xylidide" RELATED [ChEBI:]
synonym: "C17H26N2O" RELATED FORMULA [ChEBI:]
synonym: "CCCN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKMNUMMKYBVTFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48592

[Term]
id: CHEBI:48611
name: pyrrolecarboxamide
synonym: "pyrrolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:29347

[Term]
id: CHEBI:44138
name: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide
is_a: CHEBI:37143
is_a: CHEBI:48611
is_a: CHEBI:48613

[Term]
id: CHEBI:48613
name: amidopiperidine
synonym: "amidopiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:29347

[Term]
id: CHEBI:39627
name: 3-(\{[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl\}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine
is_a: CHEBI:26151
is_a: CHEBI:48653
is_a: CHEBI:48100
is_a: CHEBI:22278
is_a: CHEBI:29347

[Term]
id: CHEBI:39493
name: 4-(4-\{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl\}butyl)benzoic acid
is_a: CHEBI:29347
is_a: CHEBI:48891

[Term]
id: CHEBI:42719
name: benzylpenicilloyl-benzylamine
def: "Amide formed between benzylpenicillin and benzylamine." []
synonym: "BPO-BA" RELATED [ChEBI:]
synonym: "(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H27N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDMBRVGTYILYDX-SVFBPWRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48875
is_a: CHEBI:29347

[Term]
id: CHEBI:44129
name: (2E,4R,5S,6E)-7-\{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl\}-3,5-dimethoxy-4-methylhepta-2,6-dienamide
is_a: CHEBI:29347
is_a: CHEBI:48879

[Term]
id: CHEBI:48881
name: thiazolidinecarboxamide
synonym: "thiazolidinecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:35622

[Term]
id: CHEBI:39517
name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881
is_a: CHEBI:46940
is_a: CHEBI:24922

[Term]
id: CHEBI:39326
name: hexythiazox
synonym: "(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" RELATED [ChemIDplus:]
synonym: "trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide" RELATED [ChemIDplus:]
synonym: "rel-(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38657
is_a: CHEBI:48881
is_a: CHEBI:48891

[Term]
id: CHEBI:39328
name: (S,S)-hexythiazox
def: "A hexythiazox that has formula C17H21ClN2O2S." []
synonym: "(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGWIJUOSCAQSSV-XHDPSFHLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39326

[Term]
id: CHEBI:43527
name: (4R)-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881

[Term]
id: CHEBI:42770
name: (2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881

[Term]
id: CHEBI:43685
name: (4R)-3-[(1R,3S)-1-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881

[Term]
id: CHEBI:43556
name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48881

[Term]
id: CHEBI:48889
name: pyridoindolecarboxamide
synonym: "pyridoindolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48888

[Term]
id: CHEBI:47224
name: (4R)-N-(4-\{[2-(dimethylamino)ethyl]carbamoyl\}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide
is_a: CHEBI:48889
is_a: CHEBI:48890

[Term]
id: CHEBI:48890
name: 1,3-thiazolecarboxamide
synonym: "1,3-thiazolecarboxamides" RELATED [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:29347

[Term]
id: CHEBI:45855
name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol
is_a: CHEBI:48890
is_a: CHEBI:20857

[Term]
id: CHEBI:45999
name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol
is_a: CHEBI:20857
is_a: CHEBI:48890

[Term]
id: CHEBI:40305
name: 2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl\}carbonyl)amino]methyl\}phenoxy)propanoic acid
is_a: CHEBI:37143
is_a: CHEBI:48890

[Term]
id: CHEBI:45870
name: 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide
is_a: CHEBI:48103
is_a: CHEBI:48890

[Term]
id: CHEBI:40658
name: N-[3-(dimethylamino)propyl]-2-(\{[4-(\{[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide
is_a: CHEBI:26455
is_a: CHEBI:48890

[Term]
id: CHEBI:45325
name: (3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
is_a: CHEBI:46956
is_a: CHEBI:29347
is_a: CHEBI:24436
is_a: CHEBI:35358

[Term]
id: CHEBI:47137
name: N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:48891
is_a: CHEBI:26961
is_a: CHEBI:29347

[Term]
id: CHEBI:45329
name: N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide
is_a: CHEBI:37947
is_a: CHEBI:24436
is_a: CHEBI:29347

[Term]
id: CHEBI:42653
name: N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide
is_a: CHEBI:38418
is_a: CHEBI:29347

[Term]
id: CHEBI:45003
name: (2R,4S)-5,5-dimethyl-2-\{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875
is_a: CHEBI:29347

[Term]
id: CHEBI:41354
name: 2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetylaminomethylboronic acid
is_a: CHEBI:38269
is_a: CHEBI:38418
is_a: CHEBI:29347
is_a: CHEBI:25384

[Term]
id: CHEBI:41779
name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)boronic acid
is_a: CHEBI:38418
is_a: CHEBI:38269
is_a: CHEBI:29347

[Term]
id: CHEBI:43373
name: (5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl\}phenoxy)acetic acid
is_a: CHEBI:37947
is_a: CHEBI:37143
is_a: CHEBI:29347

[Term]
id: CHEBI:49255
name: N-(6-aminohexanoyl)-6-aminohexanoic acid
def: "The N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid" []
synonym: "6-(6-aminohexanamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCC(=O)NCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
relationship: is_conjugate_acid_of CHEBI:16780

[Term]
id: CHEBI:27373
name: pantothenol
alt_id: CHEBI:7917
alt_id: CHEBI:25849
def: "An amino alcohol that has formula C9H19NO4." []
synonym: "Ilopan" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dexpanthenol" RELATED INN [ChemIDplus:]
synonym: "Bepanthen" RELATED [KEGG COMPOUND:]
synonym: "Cozyme" RELATED [KEGG COMPOUND:]
synonym: "Ilopan" RELATED [KEGG COMPOUND:]
synonym: "Pantol" RELATED [KEGG COMPOUND:]
synonym: "Pantothenyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "(+)-Panthenol" RELATED [KEGG COMPOUND:]
synonym: "Bepantol" RELATED [KEGG COMPOUND:]
synonym: "Panthoderm" RELATED [KEGG COMPOUND:]
synonym: "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:]
synonym: "Dexpanthenol" RELATED [KEGG COMPOUND:]
synonym: "Bepanthene" RELATED [KEGG COMPOUND:]
synonym: "D(+)-Panthenol" RELATED [KEGG COMPOUND:]
synonym: "D(+)-Pantothenyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Motilyn" RELATED [KEGG COMPOUND:]
synonym: "Panthenol" RELATED [KEGG COMPOUND:]
synonym: "Provitamin B" RELATED [KEGG COMPOUND:]
synonym: "Thenalton" RELATED [KEGG COMPOUND:]
synonym: "Pantothenol" EXACT [KEGG COMPOUND:]
synonym: "D-P-A Injection" RELATED [KEGG COMPOUND:]
synonym: "D-Panthenol" RELATED [KEGG COMPOUND:]
synonym: "d-Pantothenol" RELATED [KEGG COMPOUND:]
synonym: "N-Pantoyl-propanolamine" RELATED [KEGG COMPOUND:]
synonym: "d-Pantothenyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Panadon" RELATED [KEGG COMPOUND:]
synonym: "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:]
synonym: "Synapan" RELATED [KEGG COMPOUND:]
synonym: "Zentinic" RELATED [KEGG COMPOUND:]
synonym: "C9H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPLKNRPJHDVJA-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22478
is_a: CHEBI:29347

[Term]
id: CHEBI:2412
name: acetylagmatine
def: "A monocarboxylic acid amide that has formula C7H16N4O." []
synonym: "N-(4-{[amino(imino)methyl]amino}butyl)acetamide" RELATED [ChEBI:]
synonym: "N-(4-guanidinobutyl)acetamide" RELATED [ChEBI:]
synonym: "Acetylagmatine" EXACT [KEGG COMPOUND:]
synonym: "N-(4-carbamimidamidobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[4-(acetylamino)butyl]guanidine" RELATED [ChEBI:]
synonym: "C7H16N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMACEDIUUMWDIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:17694
name: dihydrolipoamide
alt_id: CHEBI:14153
alt_id: CHEBI:23749
alt_id: CHEBI:4568
def: "A dithiol that has formula C8H17NOS2." []
synonym: "6,8-dimercaptooctanamide" RELATED [ChemIDplus:]
synonym: "6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrolipoamide" EXACT [UniProt:]
synonym: "Dihydrolipoamide" EXACT [KEGG COMPOUND:]
synonym: "Dihydrothioctamide" RELATED [KEGG COMPOUND:]
synonym: "C8H17NOS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23853
is_a: CHEBI:29347

[Term]
id: CHEBI:43711
name: (R)-dihydrolipoamide
def: "A dihydrolipoamide that has formula C8H17NOS2." []
synonym: "(6R)-6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8-DIMERCAPTO-OCTANOIC ACID AMIDE" RELATED [PDBeChem:]
synonym: "C8H17NOS2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLYUGYAKYZETRF-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17694

[Term]
id: CHEBI:23750
name: S-substituted dihydrolipoamide
def: "A monocarboxylic acid amide consisting of dihydrolipoamide carrying substituents on at least one of the sulfanyl groups." []
synonym: "S-substituted dihydrolipoamides" RELATED [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:17577
name: S(8)-(2-methylpropanoyl)dihydrolipoamide
alt_id: CHEBI:8930
alt_id: CHEBI:12733
alt_id: CHEBI:22013
def: "A S-substituted dihydrolipoamide that has formula C12H23NO2S2." []
synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2-Methylpropionyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "S-(2-Methylpropanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "C12H23NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEFURMXXHJCLJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:16807
name: S(6)-acetyldihydrolipoamide
alt_id: CHEBI:8940
alt_id: CHEBI:22029
alt_id: CHEBI:12738
def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." []
synonym: "S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "S-acetyldihydrolipoamide" RELATED [UniProt:]
synonym: "C10H19NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SC(CCS)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:28391
name: S(8)-glutaryldihydrolipoamide
alt_id: CHEBI:8958
alt_id: CHEBI:22047
def: "A S-substituted dihydrolipoamide that has formula C13H23NO4S2." []
synonym: "5-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Glutaryldihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "C13H23NO4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWTIHZUSTBSVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:22058
name: S-(methylbutanoyl)dihydrolipoamide
synonym: "C13H25NO2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:28692
name: S(8)-(2-methylbutanoyl)dihydrolipoamide
alt_id: CHEBI:8929
alt_id: CHEBI:22012
def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." []
synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFNCWFSSEGPJNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22058

[Term]
id: CHEBI:27462
name: S(8)-(3-methylbutanoyl)dihydrolipoamide
alt_id: CHEBI:8931
alt_id: CHEBI:22014
def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." []
synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(3-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMUSXGCRMMQDBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22058

[Term]
id: CHEBI:17432
name: S(8)-succinyldihydrolipoamide
alt_id: CHEBI:8971
alt_id: CHEBI:22073
alt_id: CHEBI:12751
def: "A S-substituted dihydrolipoamide that has formula C12H21NO4S2." []
synonym: "4-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Succinyldihydrolipoamide" RELATED [KEGG COMPOUND:]
synonym: "S-succinyldihydrolipoamide" RELATED [UniProt:]
synonym: "C12H21NO4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWKBJWYJJBQOAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:50622
name: S(8)-aminomethyldihydrolipoamide
def: "A S-substituted dihydrolipoamide that has formula C9H20N2OS2." []
synonym: "8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H20N2OS2" RELATED FORMULA [ChEBI:]
synonym: "NCSCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KALYVIJGKPJBQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:50623
name: S(8)-acetyldihydrolipoamide
def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." []
synonym: "8-S-acetyldihydrolipoamide" RELATED [ChEBI:]
synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19NO2S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXCOTNFMLYTGPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:44185
name: methotrexate
alt_id: CHEBI:6837
alt_id: CHEBI:44183
def: "A pteridine that has formula C20H22N8O5." []
synonym: "Trexall" RELATED BRAND_NAME [DrugBank:]
synonym: "metotrexato" RELATED INN [ChemIDplus:]
synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:]
synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:]
synonym: "methotrexate" RELATED INN [KEGG DRUG:]
synonym: "methotrexatum" RELATED INN [ChemIDplus:]
synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:]
synonym: "Methotrexate" EXACT [KEGG COMPOUND:]
synonym: "4-amino-N(10)-methylpteroylglutamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "MTX" RELATED [ChemIDplus:]
synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-10-methylfolic acid" RELATED [ChemIDplus:]
synonym: "METHOTREXATE" EXACT [PDBeChem:]
synonym: "N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:]
synonym: "C20H22N8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373
is_a: CHEBI:29347
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:50680

[Term]
id: CHEBI:584020
name: methysergide
alt_id: CHEBI:6893
def: "A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches." []
synonym: "9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide" RELATED [ChemIDplus:]
synonym: "(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide" RELATED [ChemIDplus:]
synonym: "1-Methylmethylergonovine" RELATED [ChemIDplus:]
synonym: "methysergidum" RELATED INN [ChEBI:]
synonym: "Methysergide" EXACT [KEGG COMPOUND:]
synonym: "(8R)-N-[1-hydroxymethyl(propyl)]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide" RELATED [ChemIDplus:]
synonym: "methysergide" RELATED INN [ChEBI:]
synonym: "(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide" RELATED [ChemIDplus:]
synonym: "1-Methyl-D-lysergic acid butanolamide" RELATED [ChemIDplus:]
synonym: "1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide" RELATED [ChemIDplus:]
synonym: "methysergide" RELATED INN [ChEBI:]
synonym: "metisergida" RELATED INN [ChEBI:]
synonym: "1-Methyllysergic acid butanolamide" RELATED [ChemIDplus:]
synonym: "C21H27N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
is_a: CHEBI:29347
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:51141
name: alfuzosin
def: "A tetrahydrofuranol that has formula C19H27N5O4." []
synonym: "alfuzosin" RELATED INN [WHO MedNet:]
synonym: "alfuzosinum" RELATED INN [WHO MedNet:]
synonym: "alfuzosina" RELATED INN [WHO MedNet:]
synonym: "alfuzosine" RELATED INN [WHO MedNet:]
synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H27N5O4" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNMJYKCGWZFFKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:47017
is_a: CHEBI:38530

[Term]
id: CHEBI:51164
name: lisuride
synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea" RELATED [ChemIDplus:]
synonym: "lisuride" RELATED INN [WHO MedNet:]
synonym: "lisuride" RELATED INN [ChemIDplus:]
synonym: "lisurida" RELATED INN [WHO MedNet:]
synonym: "lisuridum" RELATED INN [WHO MedNet:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKRGVLQUQGGVSM-KBXCAEBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:51750
name: alpha,beta-unsaturated monocarboxylic acid amide
def: "A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5)  or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." []
synonym: "alpha,beta-unsaturated amide" RELATED [ChEBI:]
synonym: "alpha,beta-unsaturated carboxamide" RELATED [ChEBI:]
synonym: "alpha,beta-unsaturated monocarboxylic acid amides" RELATED [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:51751
name: enamide
def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position." []
synonym: "enamides" RELATED [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51750

[Term]
id: CHEBI:22216
name: acrylamides
is_a: CHEBI:51751

[Term]
id: CHEBI:15659
name: (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
alt_id: CHEBI:10945
alt_id: CHEBI:18626
alt_id: CHEBI:274
def: "An acrylamide that has formula C11H8N2O5." []
synonym: "(2E)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:]
synonym: "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:]
synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(=C\\c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYAHJFZLDZDIOH-SOFGYWHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22216

[Term]
id: CHEBI:15660
name: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
alt_id: CHEBI:11079
alt_id: CHEBI:18811
alt_id: CHEBI:450
def: "An acrylamide that has formula C11H8N2O5." []
synonym: "(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:]
synonym: "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:]
synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYAHJFZLDZDIOH-VURMDHGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22216

[Term]
id: CHEBI:28619
name: acrylamide
alt_id: CHEBI:22215
alt_id: CHEBI:2441
def: "A member of the acrylamides that has formula C3H5NO." []
synonym: "Akrylamid" RELATED [NIST Chemistry WebBook:]
synonym: "ethylenecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-Propenamide" RELATED [KEGG COMPOUND:]
synonym: "prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylamide" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22216

[Term]
id: CHEBI:34891
name: 3-(5-nitro-2-furyl)acrylamide
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:22216

[Term]
id: CHEBI:51759
name: methacrylamide
def: "An acrylamide that has formula C4H7NO." []
synonym: "Methacrylic acid amide" RELATED [ChemIDplus:]
synonym: "2-Methylacrylamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methacrylic amide" RELATED [ChemIDplus:]
synonym: "alpha-Methyl acrylic amide" RELATED [NIST Chemistry WebBook:]
synonym: "C4H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQPSGWSUVKBHSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22216

[Term]
id: CHEBI:31439
name: crotamiton
def: "The amide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred." []
synonym: "crotamiton" RELATED INN [ChemIDplus:]
synonym: "N-ethyl-N-(2-methylphenyl)but-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "crotamitone" RELATED [DrugBank:]
synonym: "N-ethyl-o-crotonotoluidide" RELATED [ChemIDplus:]
synonym: "crotamitonum" RELATED INN [ChemIDplus:]
synonym: "crotonyl-N-ethyl-o-toluidine" RELATED [ChemIDplus:]
synonym: "crotalgin" RELATED [DrugBank:]
synonym: "C13H17NO" RELATED FORMULA [ChEBI:]
synonym: "CCN(C(=O)C=CC)c1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNTGGZPQPQTDQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51751

[Term]
id: CHEBI:51752
name: ynamide
def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to a C#C triple bond at the alpha,beta position." []
synonym: "ynamides" RELATED [ChEBI:]
synonym: "C3NO" RELATED FORMULA [ChEBI:]
synonym: "[*]C#CC(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51750

[Term]
id: CHEBI:51763
name: cellocidin
def: "A ynamide that has formula C4H4N2O2." []
synonym: "Lenamycin" RELATED [ChemIDplus:]
synonym: "Acetylendicarbonsaeureamid" RELATED [ChemIDplus:]
synonym: "Acetylene dicarboxamide" RELATED [ChemIDplus:]
synonym: "Renamycin" RELATED [ChemIDplus:]
synonym: "Aquamycin" RELATED [ChemIDplus:]
synonym: "Acetylenedicarboxamide" RELATED [ChemIDplus:]
synonym: "but-2-ynediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylenedicarboxylic acid diamide" RELATED [ChemIDplus:]
synonym: "C4H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C#CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBTGHKUTYAMZEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51752

[Term]
id: CHEBI:51764
name: propynamide
def: "A ynamide that has formula C3H3NO." []
synonym: "2-Propynamide" RELATED [NIST Chemistry WebBook:]
synonym: "Propiolamide" RELATED [NIST Chemistry WebBook:]
synonym: "prop-2-ynamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "propiolic acid amide" RELATED [ChEBI:]
synonym: "C3H3NO" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCJTYESURSHXNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51752

[Term]
id: CHEBI:34590
name: bromobutide
def: "A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon." []
synonym: "Sumiherb" RELATED [KEGG COMPOUND:]
synonym: "2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromobutide" EXACT [KEGG COMPOUND:]
synonym: "2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramide" RELATED [ChemIDplus:]
synonym: "S 47 (pesticide)" RELATED [ChemIDplus:]
synonym: "2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide" RELATED [KEGG COMPOUND:]
synonym: "S-4347" RELATED [ChemIDplus:]
synonym: "C15H22BrNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZDDLAZXUYIVMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:37141

[Term]
id: CHEBI:27480
name: phenylacetylglycine
alt_id: CHEBI:8088
alt_id: CHEBI:613592
alt_id: CHEBI:25983
def: "Glycine substituted on nitrogen with a phenylacetyl group." []
synonym: "Phenacetylglycine" RELATED [ChEBI:]
synonym: "N-Phenacetylglycine" RELATED [ChemIDplus:]
synonym: "N-Phenylacetylglycine" RELATED [ChemIDplus:]
synonym: "N-(phenylacetyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetylglycine" EXACT [KEGG COMPOUND:]
synonym: "Phenaceturic acid" RELATED [ChEMBL:]
synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:60874
is_a: CHEBI:24373

[Term]
id: CHEBI:28595
name: 4-hydroxyphenylacetylglycine
alt_id: CHEBI:1878
alt_id: CHEBI:20423
def: "Phenylacetylglycine hydroxylated at the phenyl C-4 position." []
synonym: "N-[(4-hydroxyphenyl)acetyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Hydroxyphenylacetylglycine" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetylglycine" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPPDWYIPKSSNNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:25384

[Term]
id: CHEBI:1019
name: N-(2-phosphonoethyl)cholamide
def: "The N-(2-phosphoethyl0amide of cholic acid." []
synonym: "Ciliatocholic acid" RELATED [ChemIDplus:]
synonym: "{2-[(3alpha,7,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoethylphosphocholate" RELATED [KEGG COMPOUND:]
synonym: "C26H46NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGUPNWPPECTFDP-HZAMXZRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:53443
name: salicylamides
is_a: CHEBI:29347

[Term]
id: CHEBI:32114
name: salicylamide
def: "Amide of salicylic acid." []
synonym: "2-Carbamoylphenol" RELATED [ChemIDplus:]
synonym: "2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Hydroxybenzamide" RELATED [ChemIDplus:]
synonym: "salicylamidum" RELATED INN [ChemIDplus:]
synonym: "salicylamide" RELATED INN [KEGG DRUG:]
synonym: "salicilamida" RELATED INN [ChemIDplus:]
synonym: "Salicylic Acid amide" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxybenzamide" RELATED [ChemIDplus:]
synonym: "2-Carboxamidophenol" RELATED [ChemIDplus:]
synonym: "OHB" RELATED [NIST Chemistry WebBook:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "NC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKZKKFZAGNVIMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53443

[Term]
id: CHEBI:53468
name: salicylanilides
def: "The compound salicylanilide and its derivatives." []
is_a: CHEBI:32114
is_a: CHEBI:13248

[Term]
id: CHEBI:9473
name: tetrachlorosalicylanilide
def: "A salicylanilide derivative where the hydrogens at positions 2, 3, 4 and 5 are substituted by chlorine." []
synonym: "Tetrachlorosalicylanilide" EXACT [KEGG COMPOUND:]
synonym: "2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H7Cl4NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDOBMVIEWHZYDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53468

[Term]
id: CHEBI:188648
name: 3,3',4',5-tetrachlorosalicylanilide
def: "A salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety." []
synonym: "3,3',4',5-Tetrachlorosalicylanilide" EXACT [ChemIDplus:]
synonym: "3,5-Dichloro-N-(3,4-dichloro-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:]
synonym: "Tcsa" RELATED [NIST Chemistry WebBook:]
synonym: "3,5-Dichlorosalicyl 3,4-dichloroanilide" RELATED [ChemIDplus:]
synonym: "3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dichlorosalicylic acid 3,4-dichloroanilide" RELATED [NIST Chemistry WebBook:]
synonym: "TCSA" RELATED [ChemIDplus:]
synonym: "3,5,3',4'-Tetrachlorosalicylanilide" RELATED [ChemIDplus:]
synonym: "C13H7Cl4NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJQBHPJLLIJASD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53468

[Term]
id: CHEBI:127105
name: tribromosalicylanilide
def: "A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety." []
synonym: "Tribromsalanum" RELATED [ChEBI:]
synonym: "Tribromsalan" RELATED [ChemIDplus:]
synonym: "Agramed" RELATED [ChemIDplus:]
synonym: "TRIBROMSALAN" RELATED [ChEMBL:]
synonym: "3,4',5-Tribromosalicylanilide" RELATED [ChemIDplus:]
synonym: "3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:]
synonym: "Polybrominated salicylanilide" RELATED [NIST Chemistry WebBook:]
synonym: "3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tribromosalicyanilide" RELATED [NIST Chemistry WebBook:]
synonym: "TBS" RELATED [ChemIDplus:]
synonym: "C13H8Br3NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVSKGMLNBAPGKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53468

[Term]
id: CHEBI:239133
name: salicylanilide
def: "An amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide." []
synonym: "SALICYLANILIDE" EXACT [ChEMBL:]
synonym: "2-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Phenylsalicylamide" RELATED [ChemIDplus:]
synonym: "o-Hydroxybenzanilide" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-N-phenylbenzamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-N-Phenylcarboxamidophenol" RELATED [ChemIDplus:]
synonym: "Salicylic Acid anilide" RELATED [NIST Chemistry WebBook:]
synonym: "Salinide" RELATED [NIST Chemistry WebBook:]
synonym: "C13H11NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKEDVNSFRWHDNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53443
is_a: CHEBI:13248

[Term]
id: CHEBI:53617
name: 4-(2-hydroxy-5-methylphenylazo)acetanilide
def: "An azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group." []
synonym: "N-{4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Acetamido-2'-hydroxy-5'-methylazobenzene" RELATED [ChemIDplus:]
synonym: "Disperse Yellow 3" RELATED [ChemIDplus:]
synonym: "4'-((6-Hydroxy-m-tolyl)azo)acetanilide" RELATED [ChemIDplus:]
synonym: "C15H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc(cc1)\\N=N\\c1cc(C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXOZAFXVEWKXED-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:22682

[Term]
id: CHEBI:2904
name: atenolol
def: "An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent." []
synonym: "atenolol" RELATED INN [KEGG DRUG:]
synonym: "atenololum" RELATED INN [ChemIDplus:]
synonym: "2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:]
synonym: "1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:]
synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:29347
is_a: CHEBI:35533

[Term]
id: CHEBI:55352
name: (R)-atenolol
def: "The (R)-enantiomer of atenolol." []
synonym: "(R)-(+)-Atenolol" RELATED [ChemIDplus:]
synonym: "2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "atenolol" RELATED INN [ChEBI:]
synonym: "(+)-Atenolol" RELATED [ChemIDplus:]
synonym: "atenololum" RELATED INN [ChEBI:]
synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2904

[Term]
id: CHEBI:31556
name: esatenolol
def: "The (S)-enantiomer of atenolol." []
synonym: "esatenolol" RELATED INN [KEGG DRUG:]
synonym: "S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide" RELATED [ChemIDplus:]
synonym: "(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:]
synonym: "2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:]
synonym: "(-)-Atenolol" RELATED [ChemIDplus:]
synonym: "(S)-Atenolol" RELATED [KEGG DRUG:]
synonym: "2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N2O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2904

[Term]
id: CHEBI:55440
name: amoxicilloyl-benzylamine
def: "Amide formed between amoxicillin and benzylamine." []
synonym: "AXO-BA" RELATED [ChEBI:]
synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N4O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIPVPDPMVISMIH-DCXXXQMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55442
name: 6-aminopenicilloyl-benzylamine
def: "Amide formed between 6-aminopenicillanic acid and benzylamine." []
synonym: "6-APA-BA" RELATED [ChEBI:]
synonym: "(2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" RELATED [ChEBI:]
synonym: "C15H21N3O3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N3O3S/c1-15(2)11(14(20)21)18-13(22-15)10(16)12(19)17-8-9-6-4-3-5-7-9/h3-7,10-11,13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUFDDZSZUMPADR-NTZNESFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55470
name: amoxicilloyl-butylamine
def: "A monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine." []
synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AX-BA" RELATED [ChEBI:]
synonym: "C20H30N4O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHISHHBVUCCUJC-ZXFNITATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55472
name: benzylpenicilloyl-butylamine
def: "An amide formed between benzylpenicillin and butylamine." []
synonym: "BPO-BA" RELATED [ChEBI:]
synonym: "benzylpenicilloyl butylamine" RELATED [ChEBI:]
synonym: "(2R,4S)-2-{(1R)-2-(butylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "BPO-butylamine" RELATED [ChEBI:]
synonym: "C20H29N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRLSGQYOHPQEPE-SOLBZPMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55473
name: ampicilloyl-butylamine
def: "An amide formed between ampicillin and butylamine." []
synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amp-BA" RELATED [ChEBI:]
synonym: "ampicilloyl butylamine" RELATED [ChEBI:]
synonym: "AMP-BA" RELATED [ChEBI:]
synonym: "AMP-butylamine" RELATED [ChEBI:]
synonym: "C20H30N4O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEUIOQHUFBVJFK-ZXFNITATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55475
name: 6-aminopenicilloyl-butylamine
def: "An amide formed between 6-aminopenicillin and butylamine." []
synonym: "6-aminopenicilloyl butylamine" RELATED [ChEBI:]
synonym: "(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6APA-BA" RELATED [ChEBI:]
synonym: "6APA-butylamine" RELATED [ChEBI:]
synonym: "C12H23N3O3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJEOKGAUBIDOBJ-KHQFGBGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:48875

[Term]
id: CHEBI:55411
name: N(6)-lactobionoylhexane-1,6-diamine
def: "A primary amide formed between lactobionic acid and hexane-1,6-diamine." []
synonym: "N(6)-lactobionoyl-1,6-hexanediamine" RELATED [ChEBI:]
synonym: "N-(6-aminohexyl)-4-O-beta-D-galactopyranosyl-D-gluconamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexanamide" RELATED [IUPAC:]
synonym: "C18H36N2O11" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYYLHGUCGGKBNS-KHESNHTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405
is_a: CHEBI:29347

[Term]
id: CHEBI:171741
name: cerulenin
alt_id: CHEBI:29552
def: "An epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function." []
synonym: "(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide" RELATED [ChEMBL:]
synonym: "(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide" RELATED [ChEMBL:]
synonym: "Cerulenin" EXACT [KEGG COMPOUND:]
synonym: "C12H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:32955

[Term]
id: CHEBI:9611
name: tocainide
alt_id: CHEBI:106722
def: "An amide-based local anaesthetic in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond." []
synonym: "Alanyl-2,6-xylidide" RELATED [ChemIDplus:]
synonym: "tocainida" RELATED INN [ChemIDplus:]
synonym: "2-amino-N-(2,6-dimethylphenyl)propanamide" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tocainide" RELATED INN [ChemIDplus:]
synonym: "2-Amino-2',6'-propionoxylidide" RELATED [ChemIDplus:]
synonym: "2-Amino-N-(2,6-dimethylphenyl)propionamid" RELATED [ChemIDplus:]
synonym: "tocainidum" RELATED INN [ChemIDplus:]
synonym: "C11H16N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:59006
name: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide
def: "A multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil." []
synonym: "4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole" RELATED [ChEBI:]
synonym: "4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide" RELATED [ChEBI:]
synonym: "C8H14N4O" RELATED FORMULA [ChEBI:]
synonym: "CCCc1nn(C)c(C(N)=O)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZMXDLWWQHYXGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:29347

[Term]
id: CHEBI:59014
name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid
def: "A derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain." []
synonym: "6-{[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino}hexanoic acid" RELATED [IUPAC:]
synonym: "Butaz" RELATED [ChEBI:]
synonym: "N(6)-(1,2-diphenyl-3,5-dioxopyrazolidin-4-ylacetyl)-6-aminohexanoic acid" RELATED [ChEBI:]
synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H25N3O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25N3O5/c27-20(24-15-9-3-8-14-21(28)29)16-19-22(30)25(17-10-4-1-5-11-17)26(23(19)31)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWBXPAWIKHTNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38312
is_a: CHEBI:29347

[Term]
id: CHEBI:44612
name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
def: "A 2-pyrrolidine having a 3-oxododecanamido group at the 3-position." []
synonym: "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEYZCVBECUYIJZ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:29347

[Term]
id: CHEBI:43541
name: 3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
alt_id: CHEBI:43539
alt_id: CHEBI:36784
alt_id: CHEBI:377577
def: "An amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase." []
synonym: "3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT [ChEBI:]
synonym: "3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID" EXACT [PDBeChem:]
synonym: "3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid" RELATED [PDBeChem:]
synonym: "3-[(4-methylbenzoyl)(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "C22H21NO3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRHXIDOGMBZJFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:29347

[Term]
id: CHEBI:59639
name: 5-(6-aminohexanamido)isatin
def: "Isatin bearing a 6-aminohexanamido group at C-5." []
synonym: "N-(6-aminohexanoyl)-5-aminoisatin" RELATED [ChEBI:]
synonym: "6-amino-N-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)hexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[(6-aminocaproyl)amino]isatin" RELATED [ChEBI:]
synonym: "5-[(6-aminohexanoyl)amino]isatin" RELATED [ChEBI:]
synonym: "5-aminocaproyl-isatin" RELATED [ChEBI:]
synonym: "C14H17N3O3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N3O3/c15-7-3-1-2-4-12(18)16-9-5-6-11-10(8-9)13(19)14(20)17-11/h5-6,8H,1-4,7,15H2,(H,16,18)(H,17,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGXVBVHYDFHNQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24793
is_a: CHEBI:29347

[Term]
id: CHEBI:247956
name: cinchocaine
alt_id: CHEBI:4500
def: "The 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions." []
synonym: "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIBUCAINE" RELATED [ChEMBL:]
synonym: "2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide" RELATED [ChemIDplus:]
synonym: "alpha-butyloxycinchoninic acid diethylethylenediamide" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide" RELATED [ChemIDplus:]
synonym: "cinchocaine" RELATED INN [ChEBI:]
synonym: "cincocainio" RELATED INN [ChemIDplus:]
synonym: "2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "CINCHOCAINE" EXACT [ChEMBL:]
synonym: "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide" RELATED [ChemIDplus:]
synonym: "alpha-butyloxycinchoninic acid diethylethylenediamide" RELATED [ChemIDplus:]
synonym: "2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide" RELATED [ChEMBL:]
synonym: "dibucaine" RELATED [ChEMBL:]
synonym: "dibucaine base" RELATED [ChemIDplus:]
synonym: "cinchocainum" RELATED INN [ChemIDplus:]
synonym: "alpha-butyloxycinchonic acid-gamma-diethylethylenediamine" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide" RELATED [ChemIDplus:]
synonym: "2-butoxy-N-(beta-diethylaminoethyl)cinchoninamide" RELATED [NIST Chemistry WebBook:]
synonym: "Dibucaine" RELATED [KEGG COMPOUND:]
synonym: "C20H29N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:32876

[Term]
id: CHEBI:59741
name: Weinreb amide
def: "An N-methoxy-N-methyl monocarboxylic acid amide. Originally used in the synthesis of ketones, members of this class of compounds have found wide usage as versatile synthetic intermediates in organic synthesis" []
synonym: "Weinreb amides" RELATED [ChEBI:]
synonym: "CON(C)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:29347

[Term]
id: CHEBI:59742
name: N-methoxy-N-methylbenzamide
def: "The Weinreb amide of benzoic acid." []
synonym: "N-methyl-N-methoxybenzamide" RELATED [ChEBI:]
synonym: "methyl N-methylbenzohydroxamate" RELATED [ChEBI:]
synonym: "C9H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CON(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c1-10(12-2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKERDACREYXSIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59741

[Term]
id: CHEBI:59803
name: N-[2-hydroxy-2-(indol-3-yl)-2-(methylthio)ethyl]indole-3-carboxamide
def: "A monothiohemiketal that has formula C20H19N3O2S." []
synonym: "N-(2-(hydroxy(3-indolyl)methylthio)ethyl)indole-3-carboxamide" RELATED [ChemIDplus:]
synonym: "N-[2-hydroxy-2-(1H-indol-3-yl)-2-(methylsulfanyl)ethyl]-1H-indole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Indolyl-3') carbothioamido-1 (indolyl-3')-methylolthio-2 ethane" RELATED [ChemIDplus:]
synonym: "C20H19N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19N3O2S/c1-26-20(25,16-11-22-18-9-5-3-7-14(16)18)12-23-19(24)15-10-21-17-8-4-2-6-13(15)17/h2-11,21-22,25H,12H2,1H3,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJYCVBMPEOJLKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:59801
is_a: CHEBI:29347

[Term]
id: CHEBI:61232
name: N-acylphosphatidylethanolamine
def: "A phosphatidylethanolamine in which the amine function has formed an amide with a fatty acid RCO2H." []
synonym: "NAPE" RELATED [SUBMITTER:]
synonym: "C37H71NO9P" RELATED FORMULA [ChEBI:]
synonym: "OP(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16038
is_a: CHEBI:29347
relationship: is_conjugate_acid_of CHEBI:62537

[Term]
id: CHEBI:23690
name: dicarboxylic acid amide
synonym: "dicarboxylic acid amides" RELATED [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:35735
name: dicarboxylic acid monoamide
alt_id: CHEBI:13210
alt_id: CHEBI:6976
alt_id: CHEBI:23691
synonym: "dicarboxylic acid monoamides" RELATED [ChEBI:]
synonym: "dicarboxylic acid monoamide" EXACT [UniProt:]
is_a: CHEBI:23690

[Term]
id: CHEBI:9336
name: sulfathalidine
is_a: CHEBI:35358
is_a: CHEBI:38418
is_a: CHEBI:35735

[Term]
id: CHEBI:44598
name: 5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl\}amino)-5-oxopentanoic acid
def: "A monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." []
synonym: "5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H26N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKJXWOJUCCBWSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48724
is_a: CHEBI:35735

[Term]
id: CHEBI:30270
name: E64
alt_id: CHEBI:42162
alt_id: CHEBI:4729
alt_id: CHEBI:30208
def: "An epoxy monocarboxylic acid that has formula C15H27N5O5." []
synonym: "E-64" RELATED [UniProt:]
synonym: "E-64" RELATED [KEGG COMPOUND:]
synonym: "(2S,3S)-3-[((1S)-1-{[4-(carbamimidamido)butyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid" RELATED [IUBMB:]
synonym: "E 64" RELATED [ChemIDplus:]
synonym: "C15H27N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTLYEAJONXGNFG-DCAQKATOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23931
is_a: CHEBI:35735
is_a: CHEBI:24436

[Term]
id: CHEBI:16327
name: 2-oxosuccinamic acid
alt_id: CHEBI:11646
alt_id: CHEBI:1261
alt_id: CHEBI:19757
def: "A dicarboxylic acid monoamide that has formula C4H5NO4." []
synonym: "4-amino-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxosuccinamic acid" EXACT [UniProt:]
synonym: "2-Oxosuccinamate" RELATED [KEGG COMPOUND:]
synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONGPAWNLFDCRJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754
is_a: CHEBI:35735
relationship: is_conjugate_acid_of CHEBI:57735

[Term]
id: CHEBI:52430
name: N-malonylanthranilic acid
def: "A dicarboxylic acid monoamide that has formula C10H9NO5." []
synonym: "2-[(carboxyacetyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16872
is_a: CHEBI:35735

[Term]
id: CHEBI:59042
name: adipamic acid
def: "The monoamide of adipic acid." []
synonym: "6-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H2,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOIZJQMZRULFFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35735

[Term]
id: CHEBI:59041
name: 4-(5-carboxypentanamido)antipyrine
def: "The N-antipyrinyl derivative of adipamic acid." []
synonym: "N-antipyrinyladipamic acid" RELATED [ChEBI:]
synonym: "Phenaz" RELATED [ChEBI:]
synonym: "6-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21N3O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N3O4/c1-12-16(18-14(21)10-6-7-11-15(22)23)17(24)20(19(12)2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQYHBTLOMGJLGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:43012
name: phenyl [1-(N-succinylamino)pentyl]phosphonate
def: "A hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties." []
synonym: "4-({(1R)-1-[(R)-hydroxy(phenoxy)phosphoryl]pentyl}amino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl[1-(n-succinylamino)pentyl]phosphonate" RELATED [ChEBI:]
synonym: "C15H22NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJQWWGCHPFSERW-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:35735

[Term]
id: CHEBI:60833
name: naptalam
def: "A dicarboxylic acid monoamide which results from addition of one equivalent of naphthalen-1-amine to phthalic anhydride." []
synonym: "N-1-naphthyl-phthalamidsaeure" RELATED [ChemIDplus:]
synonym: "N-alpha-naphthylphthalamic acid" RELATED [ChemIDplus:]
synonym: "alpha-naphthylphthalamic acid" RELATED [SUBMITTER:]
synonym: "2-[N-(1-naphthylcarbamoyl)]benzoic acid" RELATED [ChEBI:]
synonym: "2-((1-naphthalenylamino)carbonyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "N-1-napthylphthalamic acid" RELATED [ChEBI:]
synonym: "2-[(1-naphthylamino)carbonyl]benzoic acid" RELATED [ChEBI:]
synonym: "2-(naphthalen-1-ylcarbamoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-N-naphthylphthalamic acid" RELATED [ChemIDplus:]
synonym: "NPA" RELATED [SUBMITTER:]
synonym: "N-(1-naphthalenyl)phthalamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "naptalam" EXACT [ChemIDplus:]
synonym: "C18H13NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTHEWSKYLZVJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35735
is_a: CHEBI:33575
relationship: is_conjugate_acid_of CHEBI:62072

[Term]
id: CHEBI:24326
name: glutaramic acid
def: "A dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide." []
synonym: "glutaramic acid" EXACT [ChemIDplus:]
synonym: "4-carbamoylbutanoic acid" RELATED [IUPAC:]
synonym: "5-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutaric acid monoamide" RELATED [ChEBI:]
synonym: "4-(aminocarbonyl)butanoic acid" RELATED [IUPAC:]
synonym: "4-carbamoylbutyric acid" RELATED [ChEBI:]
synonym: "4-carboxybutyramide" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTFMAONWNTUZEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35908
is_a: CHEBI:35735

[Term]
id: CHEBI:24325
name: glutaramates
is_a: CHEBI:24326

[Term]
id: CHEBI:30882
name: 2-oxoglutaramic acid
alt_id: CHEBI:1252
alt_id: CHEBI:19747
def: "A 2-oxo monocarboxylic acid that has formula C5H7NO4." []
synonym: "5-amino-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxoglutaramic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:16769

[Term]
id: CHEBI:37041
name: N-methyl-2-oxoglutaramic acid
alt_id: CHEBI:7306
alt_id: CHEBI:21750
def: "A 2-oxo monocarboxylic acid that has formula C6H9NO4." []
synonym: "N-Methyl-2-oxoglutaramate" RELATED [KEGG COMPOUND:]
synonym: "5-(methylamino)-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOIJYNHJLPUMNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17738
is_a: CHEBI:35910

[Term]
id: CHEBI:30883
name: 4-oxoglutaramic acid
alt_id: CHEBI:1922
alt_id: CHEBI:20467
def: "A 4-oxo monocarboxylic acid that has formula C5H7NO4." []
synonym: "5-amino-4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGKYJAWJZICPEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35950
relationship: is_conjugate_acid_of CHEBI:27467

[Term]
id: CHEBI:28900
name: N-alkylphthalic monoamide
alt_id: CHEBI:13670
alt_id: CHEBI:26097
alt_id: CHEBI:8175
def: "A dicarboxylic acid monoamide resulting from formal condensation between one of the carboxy groups of phthalic acid with any primary alkylamine." []
synonym: "N-alkylphthalic monoamides" RELATED [ChEBI:]
synonym: "phthalylamide" RELATED [UniProt:]
synonym: "Phthalylamide" RELATED [KEGG COMPOUND:]
synonym: "Phthalyl (N substituted) amide" RELATED [KEGG COMPOUND:]
synonym: "C8H6NO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35735

[Term]
id: CHEBI:49101
name: N-(3,4-dichlorophenyl)malonamic acid
def: "A dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid." []
synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7Cl2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEFJREKVJYACNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17318
is_a: CHEBI:36683
is_a: CHEBI:25384
is_a: CHEBI:35735

[Term]
id: CHEBI:35779
name: dicarboxylic acid diamide
synonym: "dicarboxylic acid diamide" EXACT [ChEBI:]
synonym: "dicarboxylic acid diamides" RELATED [ChEBI:]
is_a: CHEBI:23690

[Term]
id: CHEBI:38800
name: benzenedicarboxamide
synonym: "benzenedicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35779

[Term]
id: CHEBI:38799
name: phthalamide
def: "A benzenedicarboxamide that has formula C8H8N2O2." []
synonym: "1,2-benzenedicarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "phthalic acid diamide" RELATED [ChemIDplus:]
synonym: "o-carbamoylbenzamide" RELATED [ChemIDplus:]
synonym: "o-phthalic acid diamide" RELATED [ChemIDplus:]
synonym: "o-phthalamide" RELATED [NIST Chemistry WebBook:]
synonym: "phthaldiamide" RELATED [ChemIDplus:]
synonym: "phthalic diamide" RELATED [NIST Chemistry WebBook:]
synonym: "phthalamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccccc1C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAYYNDKKHOIIOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38800

[Term]
id: CHEBI:38798
name: flubendiamide
def: "An organofluorine insecticide that has formula C23H22F7IN2O4S." []
synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide" RELATED [IUPAC:]
synonym: "flubendiamide" EXACT [ChemIDplus:]
synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H22F7IN2O4S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGNITFSDLCMLGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38804

[Term]
id: CHEBI:38801
name: isophthalamide
def: "A benzenedicarboxamide that has formula C8H8N2O2." []
synonym: "isophthaldiamide" RELATED [ChemIDplus:]
synonym: "1,3-benzenedicarboxamide" RELATED [ChemIDplus:]
synonym: "isophthalic acid diamide" RELATED [ChemIDplus:]
synonym: "isophthalamide" EXACT [NIST Chemistry WebBook:]
synonym: "m-carbamoylbenzamide" RELATED [ChemIDplus:]
synonym: "m-phthalamide" RELATED [ChemIDplus:]
synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZUPTXGVPYNUIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38800

[Term]
id: CHEBI:47573
name: N-\{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl\}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
is_a: CHEBI:37143
is_a: CHEBI:35358
is_a: CHEBI:55370

[Term]
id: CHEBI:38802
name: terephthalamide
def: "A benzenedicarboxamide that has formula C8H8N2O2." []
synonym: "benzene-1,4-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-benzenedicarboxamide" RELATED [ChemIDplus:]
synonym: "p-phthalamide" RELATED [NIST Chemistry WebBook:]
synonym: "terephthaldiamide" RELATED [ChemIDplus:]
synonym: "terephthalamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-carbamoylbenzamide" RELATED [NIST Chemistry WebBook:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc(cc1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHSKRLJMQQNJNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38800

[Term]
id: CHEBI:31709
name: iohexol
def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2,3-dihydroxypropyl)acetamido group at the 5-position." []
synonym: "5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide" RELATED [ChemIDplus:]
synonym: "iohexol" RELATED INN [KEGG DRUG:]
synonym: "iohexolum" RELATED INN [ChemIDplus:]
synonym: "C19H26I3N3O9" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
is_a: CHEBI:38800

[Term]
id: CHEBI:31711
name: iopamidol
def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position." []
synonym: "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iopamidol" RELATED INN [ChemIDplus:]
synonym: "L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)" RELATED [ChemIDplus:]
synonym: "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide" RELATED [ChemIDplus:]
synonym: "iopamidolum" RELATED INN [ChemIDplus:]
synonym: "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide" RELATED [ChemIDplus:]
synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:]
synonym: "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQZXYNRDCRIARQ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38800
is_a: CHEBI:37142

[Term]
id: CHEBI:31710
name: iomeprol
def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position." []
synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide" RELATED [ChemIDplus:]
synonym: "iomeprol" RELATED INN [KEGG DRUG:]
synonym: "iomeprolum" RELATED INN [ChemIDplus:]
synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJKDOADNQSYQEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38800
is_a: CHEBI:37142

[Term]
id: CHEBI:31718
name: ioxaglic acid
def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position." []
synonym: "acide ioxaglique" RELATED INN [ChemIDplus:]
synonym: "Ioxaglate" RELATED [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid" RELATED [ChemIDplus:]
synonym: "acidum ioxaglicum" RELATED INN [ChemIDplus:]
synonym: "acido ioxaglico" RELATED INN [ChemIDplus:]
synonym: "3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ioxaglic acid" RELATED INN [KEGG DRUG:]
synonym: "C24H21I6N5O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYYBFXNZMFNZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
is_a: CHEBI:38800
is_a: CHEBI:22723

[Term]
id: CHEBI:48248
name: oxamide
def: "A dicarboxylic acid diamide that has formula C2H4N2O2." []
synonym: "diaminoglyoxal" RELATED [ChemIDplus:]
synonym: "oxalamide" RELATED [ChemIDplus:]
synonym: "oxamimidic acid" RELATED [ChemIDplus:]
synonym: "1-carbamoylformimidic acid" RELATED [ChemIDplus:]
synonym: "ethanediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxalic acid diamide" RELATED [ChemIDplus:]
synonym: "C2H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIKSCQDJHCMVMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35779

[Term]
id: CHEBI:48247
name: oxamoylamino group
is_a: CHEBI:33456

[Term]
id: CHEBI:41719
name: N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide
is_a: CHEBI:38418

[Term]
id: CHEBI:48537
name: malonamide
is_a: CHEBI:35779

[Term]
id: CHEBI:59017
name: N-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexanoic acid
def: "A derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid." []
synonym: "Buto" RELATED [ChEBI:]
synonym: "6-({2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}amino)hexanoic acid" RELATED [IUPAC:]
synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H33N3O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33N3O5/c1-2-3-18-25(33,23(31)26-19-12-6-11-17-22(29)30)24(32)28(21-15-9-5-10-16-21)27-20-13-7-4-8-14-20/h4-5,7-10,13-16,27,33H,2-3,6,11-12,17-19H2,1H3,(H,26,31)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYAVXWPXKIFHBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35779
is_a: CHEBI:35363

[Term]
id: CHEBI:61077
name: BML-210
def: "A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene." []
synonym: "N-(2-aminophenyl)-N'-phenyoctanediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-aminophenyl)-N'-phenyl-octanediamide" RELATED [SUBMITTER:]
synonym: "C20H25N3O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFLHBLWLFUFFDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35779

[Term]
id: CHEBI:61779
name: alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide
def: "A dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine." []
synonym: "(2S,3S,4S,5R,6R,2'S,3'S,4'S,5'R,6'R)-6,6'-oxybis(3,4,5-trihydroxy-N,N-dioctadecyltetrahydro-2H-pyran-2-carboxamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H164N2O11" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAXKYZJFTUDGQM-WUIFUTIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35779
is_a: CHEBI:24407

[Term]
id: CHEBI:2934
name: avadharidine
def: "A diterpenoid having an aconitane skeleton bearing multiple substituents." []
synonym: "Avadharidine" EXACT [KEGG COMPOUND:]
synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-" RELATED [KEGG COMPOUND:]
synonym: "C36H51N3O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBALYAJAWGGUCX-OVHFASGNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:33308
is_a: CHEBI:35779
is_a: CHEBI:23849

[Term]
id: CHEBI:18058
name: oxamic acid
alt_id: CHEBI:44589
alt_id: CHEBI:7818
alt_id: CHEBI:14708
alt_id: CHEBI:25740
def: "The monoamide of oxalic acid." []
synonym: "oxamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amino(oxo)acetic acid" RELATED [ChEBI:]
synonym: "Oxamate" RELATED [KEGG COMPOUND:]
synonym: "Oxamic acid" EXACT [KEGG COMPOUND:]
synonym: "Oxalic monoamide" RELATED [KEGG COMPOUND:]
synonym: "C2H3NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23690
relationship: is_conjugate_acid_of CHEBI:58363

[Term]
id: CHEBI:30872
name: oxaloamino group
synonym: "oxaloamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "(carboxycarbonyl)amino" RELATED [IUPAC:]
synonym: "HOOC-CO-NH-" RELATED [IUPAC:]
synonym: "-NH-CO-COOH" RELATED [ChEBI:]
synonym: "C2H2O3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:48246
name: oxamoyl group
is_a: CHEBI:33456

[Term]
id: CHEBI:28734
name: oxaloacetamide
alt_id: CHEBI:24188
alt_id: CHEBI:10559
is_a: CHEBI:23690

[Term]
id: CHEBI:23220
name: cholyl group
synonym: "cholyl" RELATED [ChEBI:]
synonym: "cholalyl" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:23916
name: enoyl group
def: "Acyl groups derived from alkenoic acids." []
synonym: "enoyl group" EXACT [ChEBI:]
synonym: "enoyl groups" RELATED [ChEBI:]
synonym: "enoyl" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24027
name: fatty-acyl group
def: "A fatty-acyl group is a group formed by loss of OH from the carboxy group of a fatty acid." []
synonym: "fatty-acyl group" EXACT [ChEBI:]
synonym: "fatty-acyl groups" RELATED [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:22610
name: arachidonoyl group
synonym: "arachidonoyl" RELATED [CBN:]
synonym: "Delta4Ach" RELATED [CBN:]
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-Z)-eicosa-5,8,11,14-tetraenoyl" RELATED [ChEBI:]
synonym: "C20H31O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:22614
name: arachidoyl group
synonym: "eicosanoyl group" RELATED [ChEBI:]
synonym: "icosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]18-CO-" RELATED [IUPAC:]
synonym: "eicosanoyl" RELATED [ChEBI:]
synonym: "Ach" RELATED [CBN:]
synonym: "arachidyl group" RELATED [ChEBI:]
synonym: "arachyl group" RELATED [ChEBI:]
synonym: "arachidoyl" RELATED [CBN:]
synonym: "C20H39O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:22696
name: behenoyl group
synonym: "behenoyl" RELATED [CBN:]
synonym: "Beh" RELATED [CBN:]
synonym: "docosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]20-CO-" RELATED [IUPAC:]
synonym: "C22H43O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:23080
name: cerotoyl group
synonym: "CH3-[CH2]24-CO-" RELATED [IUPAC:]
synonym: "Crt" RELATED [CBN:]
synonym: "hexacosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerotoyl" RELATED [CBN:]
synonym: "C26H51O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:23574
name: decanoyl group
synonym: "CH3-[CH2]8-CO-" RELATED [IUPAC:]
synonym: "decanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dec" RELATED [CBN:]
synonym: "caprinyl" RELATED [ChEBI:]
synonym: "C10H19O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:23868
name: dodecenoyl group
is_a: CHEBI:24027

[Term]
id: CHEBI:23908
name: eleostearoyl group
synonym: "eleostearoyl" RELATED [ChEBI:]
synonym: "octadeca-9,11,13-trienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:25439
name: mycolyl group
is_a: CHEBI:24027

[Term]
id: CHEBI:25503
name: nervonoyl group
synonym: "cis-15-tetracosenoyl" RELATED [CBN:]
synonym: "(15Z)-tetracos-15-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ner" RELATED [CBN:]
synonym: "nervonoyl" RELATED [CBN:]
synonym: "(Z)-tetracos-15-enoyl" RELATED [ChEBI:]
synonym: "C24H45O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:25650
name: octanoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of octanoic acid." []
synonym: "caprylyl" RELATED [ChEBI:]
synonym: "octanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]6-CO-" RELATED [ChEBI:]
synonym: "Oco" RELATED [CBN:]
synonym: "capryloyl" RELATED [ChEBI:]
synonym: "C8H15O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
is_a: CHEBI:27207

[Term]
id: CHEBI:25837
name: palmitoleoyl group
synonym: "palmitoleoyl" RELATED [CBN:]
synonym: "DeltaPam" RELATED [CBN:]
synonym: "(9Z)-hexadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H29O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:45021
name: palmitoyl group
alt_id: CHEBI:45019
alt_id: CHEBI:25839
synonym: "PALMITOYL" RELATED [PDBeChem:]
synonym: "CH3-[CH2]14-CO-" RELATED [IUPAC:]
synonym: "palmitoyl" RELATED [CBN:]
synonym: "Pam" RELATED [CBN:]
synonym: "hexadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:26753
name: stearoyl group
synonym: "Ste" RELATED [CBN:]
synonym: "stearoyl" RELATED [CBN:]
synonym: "CH3-[CH2]16-CO-" RELATED [IUPAC:]
synonym: "octadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H35O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:27190
name: undecanoyl group
synonym: "undecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Udo" RELATED [CBN:]
synonym: "CH3-[CH2]9-CO-" RELATED [IUPAC:]
synonym: "C11H21O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: has_parent_hydride CHEBI:46342

[Term]
id: CHEBI:27265
name: valeryl group
synonym: "CH3-[CH2]3-CO-" RELATED [IUPAC:]
synonym: "Vl" RELATED [CBN:]
synonym: "pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "valeryl" RELATED [CBN:]
synonym: "C5H9O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:24574
name: hexanoyl group
synonym: "CH3-[CH2]4-CO-" RELATED [ChEBI:]
synonym: "hexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hxo" RELATED [CBN:]
synonym: "C6H11O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32363
name: heptanoyl group
synonym: "CH3-[CH2]5-CO-" RELATED [IUPAC:]
synonym: "heptanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hpo" RELATED [CBN:]
synonym: "C7H13O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:25580
name: nonanoyl group
synonym: "CH3-[CH2]7-CO-" RELATED [IUPAC:]
synonym: "nonanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nno" RELATED [CBN:]
synonym: "pelargonoyl" RELATED [ChEBI:]
synonym: "C9H17O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32359
name: lauroyl group
synonym: "dodecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lau" RELATED [CBN:]
synonym: "lauroyl" RELATED [CBN:]
synonym: "CH3-[CH2]10-CO-" RELATED [IUPAC:]
synonym: "C12H23O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:25456
name: myristoyl group
synonym: "CH3-[CH2]12-CO-" RELATED [IUPAC:]
synonym: "myristoyl" RELATED [CBN:]
synonym: "Myr" RELATED [CBN:]
synonym: "tetradecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H27O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:50479
name: docosenoyl group
synonym: "docosenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32430
name: cetoleoyl group
synonym: "cis-11-docosenoyl" RELATED [ChEBI:]
synonym: "cetoleoyl" RELATED [ChEBI:]
synonym: "(11Z)-docos-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50479

[Term]
id: CHEBI:32394
name: erucoyl group
synonym: "(13Z)-docos-13-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "erucoyl" RELATED [ChEBI:]
synonym: "cis-13-docosenoyl" RELATED [ChEBI:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50479

[Term]
id: CHEBI:50480
name: icosenoyl group
synonym: "icosenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32424
name: gadelaidoyl group
synonym: "(9E)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-eicos-9-enoyl" RELATED [ChEBI:]
synonym: "gadelaidoyl" RELATED [ChEBI:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50480

[Term]
id: CHEBI:32421
name: gadoleoyl group
synonym: "gadoleoyl" RELATED [ChEBI:]
synonym: "(Z)-eicos-9-enoyl" RELATED [ChEBI:]
synonym: "(9Z)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50480

[Term]
id: CHEBI:32427
name: gondoyl group
synonym: "(Z)-eicos-11-enoyl" RELATED [ChEBI:]
synonym: "(11Z)-icos-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "gondoyl" RELATED [ChEBI:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50480

[Term]
id: CHEBI:50486
name: heptatrienoyl group
synonym: "heptatrienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:30771
name: trans,trans-hepta-2,4,6-trienoyl group
synonym: "(2E,4E)-hepta-2,4,6-trienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptatrienoyl" RELATED [ChEBI:]
synonym: "C7H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50486

[Term]
id: CHEBI:50499
name: octadecenoyl group
synonym: "octadecenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:50497
name: octadec-6-enoyl group
synonym: "octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50499

[Term]
id: CHEBI:32378
name: petroselaidoyl group
synonym: "petroselaidoyl" RELATED [ChEBI:]
synonym: "(6E)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50497

[Term]
id: CHEBI:32376
name: petroselinoyl group
synonym: "petroselinoyl" RELATED [ChEBI:]
synonym: "(6Z)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50497

[Term]
id: CHEBI:27261
name: vaccenoyl group
synonym: "octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50499

[Term]
id: CHEBI:23313
name: cis-vaccenoyl group
synonym: "(11Z)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-vaccenoyl" RELATED [ChEBI:]
synonym: "(Z)-octadec-11-enoyl" RELATED [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27261

[Term]
id: CHEBI:27080
name: trans-vaccenoyl group
synonym: "trans-vaccenoyl" RELATED [ChEBI:]
synonym: "(11E)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-octadec-11-enoyl" RELATED [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27261

[Term]
id: CHEBI:50500
name: octadec-9-enoyl group
synonym: "octadec-9-enoyl" RELATED [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50499

[Term]
id: CHEBI:25667
name: oleoyl group
synonym: "(9Z)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleoyl" RELATED [ChEBI:]
synonym: "(Z)-octadec-9-enoyl" RELATED [ChEBI:]
synonym: "cis-9-octadecenoyl" RELATED [CBN:]
synonym: "Ole" RELATED [CBN:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50500

[Term]
id: CHEBI:23904
name: elaidoyl group
synonym: "(E)-octadec-9-enoyl" RELATED [ChEBI:]
synonym: "(9E)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "elaidoyl" RELATED [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50500

[Term]
id: CHEBI:32367
name: margaroyl group
synonym: "heptadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "margaroyl" RELATED [ChEBI:]
synonym: "CH3-[CH2]15-CO-" RELATED [IUPAC:]
synonym: "C17H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:31016
name: melissoyl group
synonym: "CH3-[CH2]28-CO-" RELATED [IUPAC:]
synonym: "triacontanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H59O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32371
name: myristoleoyl group
synonym: "myristoleoyl" RELATED [ChEBI:]
synonym: "(9Z)-tetradec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:33162
name: obtusiloyl group
synonym: "(4Z)-dec-4-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:31015
name: lignoceroyl group
synonym: "Lig" RELATED [CBN:]
synonym: "tetracosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]22-CO-" RELATED [IUPAC:]
synonym: "lignoceroyl" RELATED [CBN:]
synonym: "C24H47O" RELATED FORMULA [Beilstein:]
is_a: CHEBI:24027

[Term]
id: CHEBI:32386
name: linoleoyl group
synonym: "Lin" RELATED [CBN:]
synonym: "linoleoyl" RELATED [CBN:]
synonym: "(9Z,12Z)-octadeca-9,12-dienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:50501
name: parinaroyl group
is_a: CHEBI:24027

[Term]
id: CHEBI:32415
name: cis-parinaroyl group
synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-parinaroyl" RELATED [ChEBI:]
synonym: "C18H27O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50501

[Term]
id: CHEBI:32417
name: trans-parinaroyl group
synonym: "trans-parinaroyl" RELATED [ChEBI:]
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50501

[Term]
id: CHEBI:53189
name: (Z)-tetradec-7-enoyl group
def: "A C14 fatty-acyl group having a (Z)-double bond at the 7-position." []
synonym: "cis-tetradec-7-enoyl group" RELATED [ChEBI:]
synonym: "cis-tetradec-7-enoyl" RELATED [ChEBI:]
synonym: "(Z)-tetradec-7-enoyl" RELATED [ChEBI:]
synonym: "(7Z)-tetradec-7-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:53190
name: octadec-9-ynoyl group
def: "A C18 fatty-acyl group having a triple bond at the 7-position." []
synonym: "octadec-9-ynoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:42485
name: formyl group
alt_id: CHEBI:24089
alt_id: CHEBI:42480
synonym: "aldehyde group" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CHO" RELATED [IUPAC:]
synonym: "methanoyl" RELATED [IUPAC:]
synonym: "-CH(O)" RELATED [IUPAC:]
synonym: "H-CO-" RELATED [IUPAC:]
synonym: "Fo" RELATED [CBN:]
synonym: "formyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FORMYL GROUP" EXACT [PDBeChem:]
synonym: "CHO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24190
name: gamma-glutamyl group
synonym: "isoglutamyl group" RELATED [ChEBI:]
synonym: "gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutam-5-yl" RELATED [IUPAC:]
synonym: "4-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:32474
name: L-gamma-glutamyl group
synonym: "L-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutam-5-yl" RELATED [IUPAC:]
synonym: "5-L-glutamyl" RELATED [ChEBI:]
synonym: "(4S)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24190

[Term]
id: CHEBI:49260
name: 4-(L-gamma-glutamylamino)butanoic acid
def: "The N-(L-gamma-glutamyl) derivative of 4-aminobutanoic acid" []
synonym: "Glugaba" RELATED [ChemIDplus:]
synonym: "gamma-L-Glu-gamma-abu" RELATED [ChemIDplus:]
synonym: "N(5)-(3-carboxypropyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(L-glutam-5-ylamino)butanoic acid" RELATED [ChEBI:]
synonym: "gamma-glutamyl-GABA" RELATED [ChEBI:]
synonym: "gamma Glutamyl GABA" RELATED [ChemIDplus:]
synonym: "Glutamylgaba" RELATED [ChemIDplus:]
synonym: "gamma-L-Glutamyl-gamma-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "gamma-Glutamyl-GABA" RELATED [KEGG COMPOUND:]
synonym: "4-(L-gamma-glutamylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58800
is_a: CHEBI:36164

[Term]
id: CHEBI:32480
name: D-gamma-glutamyl group
synonym: "D-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:]
synonym: "D-glutam-5-yl" RELATED [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24190

[Term]
id: CHEBI:24303
name: glucuronosyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:24307
name: D-glucuronoyl group
synonym: "glucuronoyl group" RELATED [ChEBI:]
synonym: "D-glucuronoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24363
name: glyceroyl 2,3-dihydroxypropanoyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:24364
name: glyceryl group
synonym: "1,2,3-propanetriyl" RELATED [ChEBI:]
synonym: "glyceryl" RELATED [ChEBI:]
synonym: "propane-1,2,3-triyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24365
name: glycidoyl 2,3-epoxypropanoyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:30884
name: glycoloyl group
alt_id: CHEBI:19631
alt_id: CHEBI:24394
synonym: "Gc" RELATED [CBN:]
synonym: "glycolyl" RELATED [ChEBI:]
synonym: "glycoloyl" RELATED [CBN:]
synonym: "hydroxyacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24408
name: glycosyloxy group
is_a: CHEBI:27207

[Term]
id: CHEBI:24292
name: beta-D-glucopyranosyloxy group
synonym: "beta-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucosyloxy group" RELATED [ChEBI:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24408

[Term]
id: CHEBI:24492
name: hemicystyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:25353
name: mevalonoyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:25417
name: montanoyl group
synonym: "CH3-[CH2]26-CO-" RELATED [IUPAC:]
synonym: "Mon" RELATED [CBN:]
synonym: "octacosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "montanoyl" RELATED [CBN:]
synonym: "C28H55O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:25433
name: muramyl group
synonym: "(2R)-2-(2-amino-2-deoxy-D-glucos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "muramyl" RELATED [ChEBI:]
synonym: "muramyl group" EXACT [ChEBI:]
synonym: "C9H16NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:21847
name: N(5)-glutamino group
synonym: "4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-glutamino" RELATED [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:32676
name: N(5)-D-glutamino group
synonym: "(4R)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-D-glutamino" RELATED [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21847

[Term]
id: CHEBI:32669
name: N(5)-L-glutamino group
synonym: "N(5)-L-glutamino" RELATED [JCBN:]
synonym: "(4S)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21847

[Term]
id: CHEBI:25613
name: nucleotidyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:22263
name: 5'-adenylyl group
synonym: "5'-adenylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenylyl group" RELATED [ChEBI:]
synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:23526
name: 5'-cytidylyl group
synonym: "5'-cytidylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidylyl group" RELATED [ChEBI:]
synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:27003
name: 5'-thymidylyl group
synonym: "thymidylyl group" RELATED [ChEBI:]
synonym: "5'-thymidylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:27244
name: 5'-uridylyl group
synonym: "uridylyl group" RELATED [ChEBI:]
synonym: "5'-uridylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:24460
name: 5'-guanylyl group
synonym: "5'-guanylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanylyl group" RELATED [ChEBI:]
synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:26569
name: 5'-ribothymidylyl group
synonym: "5-methyl-5'-uridylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ribothymidylyl group" RELATED [ChEBI:]
synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:33512
name: 5'-inosinylyl group
synonym: "5'-inosinylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "inosinylyl group" RELATED [ChEBI:]
synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:25850
name: pantothenyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:25851
name: pantoyl group
synonym: "pantoyl" RELATED [ChEBI:]
synonym: "2,4-dihydroxy-3,3-dimethylbutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:25907
name: peptidyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:26096
name: phthalyl group
def: "A univalent carboacyl group formed by removal of an OH from one of the carboxyl groups of phthalic acid." []
synonym: "Pht-" RELATED [JCBN:]
synonym: "2-carboxybenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phthalyl" RELATED [JCBN:]
synonym: "C8H5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:26294
name: propionyl group
synonym: "propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pp" RELATED [CBN:]
synonym: "CH3-CH2-CO-" RELATED [IUPAC:]
synonym: "propionyl" RELATED [CBN:]
synonym: "C3H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:45360
name: pyruvoyl group
synonym: "PYRUVOYL GROUP" EXACT [PDBeChem:]
synonym: "pyruvoyl group" EXACT [UniProt:]
synonym: "CH3-CO-CO-" RELATED [IUPAC:]
synonym: "2-oxopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:26539
name: retinoyl group
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "retinoyl" RELATED [ChEBI:]
synonym: "C20C27O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:26670
name: sialoyl group
def: "The acyl group derived from any of the sialic acids by removal of the hydroxy group from its carboxy group." []
is_a: CHEBI:27207

[Term]
id: CHEBI:26810
name: 3-carboxypropanoyl group
synonym: "3-carboxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxypropionyl group" RELATED [ChEBI:]
synonym: "succinyl group" RELATED [ChEBI:]
synonym: "succinyl" RELATED [ChEBI:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:27107
name: trienoyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:30692
name: anilinocarbonyl group
alt_id: CHEBI:22560
alt_id: CHEBI:2731
synonym: "anilinocarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:26379
name: pteroyl group
synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11N6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:30871
name: oxalo group
synonym: "oxalyl" RELATED [IUBMB:]
synonym: "HO-CO-CO-" RELATED [ChEBI:]
synonym: "oxalo" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxycarbonyl" RELATED [IUPAC:]
synonym: "-CO-COOH" RELATED [ChEBI:]
synonym: "C2HO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:37953
name: 3-carboxyprop-2-enoyl group
synonym: "3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-CH=CH-COOH" RELATED [IUPAC:]
synonym: "C4H3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:25122
name: (Z)-3-carboxyprop-2-enoyl group
synonym: "maleyl" RELATED [JCBN:]
synonym: "maleyl group" RELATED [ChEBI:]
synonym: "Mal-" RELATED [JCBN:]
synonym: "(2Z)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37953

[Term]
id: CHEBI:24126
name: (E)-3-carboxyprop-2-enoyl group
synonym: "(2E)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37953

[Term]
id: CHEBI:48625
name: 2,6-dichlorobenzoyl group
synonym: "2,6-dichlorobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:48459
name: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
def: "A quinoline that has formula C25H16Cl4N2O3." []
synonym: "N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:]
synonym: "C25H16Cl4N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAFPGIVZPJVMTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:48472
name: methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
def: "An amino acid ester that has formula C26H18Cl4N2O3." []
synonym: "methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "C26H18Cl4N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSLRCHOAMMTVSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668

[Term]
id: CHEBI:48479
name: N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine
def: "A quinoline that has formula C25H18Cl2N2O4." []
synonym: "N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoic acid" RELATED [Patent:]
synonym: "C25H18Cl2N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEKXMINYMSLPNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:48481
name: methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate
def: "An amino acid ester that has formula C26H20Cl2N2O4." []
synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H20Cl2N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBHMOXILUPPCPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668

[Term]
id: CHEBI:48463
name: N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine
def: "A naphthalene that has formula C28H23Cl2NO5." []
synonym: "N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid" RELATED [Patent:]
synonym: "C28H23Cl2NO5" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAMJWPBIAKZQIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25477

[Term]
id: CHEBI:48523
name: 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid
def: "A quinoline that has formula C25H15Cl4NO4." []
synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:]
synonym: "C25H15Cl4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIBLCKIMIXLBMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:48478
name: N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine
def: "A quinoline that has formula C26H20Cl4N2O2." []
synonym: "2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:]
synonym: "N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVEINQKPLREIIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:30701
name: alpha-muramyl group
synonym: "(2R)-2-(2-amino-2-deoxy-alpha-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-muramyl" RELATED [ChEBI:]
synonym: "C9H16NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:30702
name: beta-muramyl group
synonym: "beta-muramyl" RELATED [ChEBI:]
synonym: "(2R)-2-(2-amino-2-deoxy-beta-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:50488
name: dihydrolipoyl group
synonym: "6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8-dimercaptooctanoyl" RELATED [IUPAC:]
synonym: "C8H15OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:50561
name: sinapoyl group
synonym: "(1E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxoprop-1-en-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:50650
name: carboxyacetyl group
alt_id: CHEBI:60339
def: "The univalent carboacyl group formed by loss of -OH from one of the carboxy groups of malonic acid." []
synonym: "malonyl residue" RELATED [ChEBI:]
synonym: "malonyl" RELATED [ChEBI:]
synonym: "carboxyacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:51911
name: 6-dimethylamino-2-naphthoyl group
synonym: "[6-(dimethylamino)naphthalen-2-yl]carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(dimethylamino)-2-naphthoyl" RELATED [ChEBI:]
synonym: "C13H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
is_a: CHEBI:52675

[Term]
id: CHEBI:52738
name: aroyl group
def: "A univalent carboacyl group formed by loss of -OH from the carboxy group of an arene- or heteroarenecarboxylic acid." []
is_a: CHEBI:27207

[Term]
id: CHEBI:52671
name: naphthoyl  group
def: "An undefined naphthalenecarbonyl group" []
synonym: "C11H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:52675
name: 2-naphthoyl group
def: "A naphthoyl group having the carbonyl substituent in the 2-position." []
synonym: "naphthalene-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52671

[Term]
id: CHEBI:52676
name: 1-naphthoyl group
def: "A naphthoyl group having the carbonyl substituent in the 1-position." []
synonym: "naphthalene-1-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52671

[Term]
id: CHEBI:60546
name: p-nitrobenzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 4-nitrobenzoic acid." []
synonym: "4-(nitrophenyl)carbonyl" RELATED [ChEBI:]
synonym: "p-(nitrophenyl)carbonyl" RELATED [ChEBI:]
synonym: "p-nitrobenzoyl" RELATED [ChEBI:]
synonym: "4-nitrobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60717
name: 4-chlorobenzoyl group
def: "An aroyl group formed by removing the OH from the carboxy group of 4-chlorobenzoic acid." []
synonym: "4-chlorobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-chlorobenzoyl group" RELATED [ChEBI:]
synonym: "para-chlorobenzoyl group" RELATED [ChEBI:]
synonym: "C7H4ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60718
name: 2-chlorobenzoyl group
def: "An aroyl group formed by removing the OH from the carboxy group of 2-chlorobenzoic acid." []
synonym: "ortho-chlorobenzoyl group" RELATED [ChEBI:]
synonym: "2-chlorobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-chlorobenzoyl group" RELATED [ChEBI:]
synonym: "C8H7ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60661
name: 2-(trifluoromethyl)benzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 2-(trifluoromethyl)benzoic acid." []
synonym: "o-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "2-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "ortho-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "2-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "C9H7F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60662
name: 3-(trifluoromethyl)benzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 3-(trifluoromethyl)benzoic acid." []
synonym: "3-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "meta-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "3-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "m-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "C9H7F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60663
name: 4-(trifluoromethyl)benzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 4-(trifluoromethyl)benzoic acid." []
synonym: "4-(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "p-(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "para-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "p-(trifluoromethyl)benzoyl" RELATED [ChEBI:]
synonym: "C9H7F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60664
name: 2,5-bis(trifluoromethyl)benzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 2,5-bis(trifluoromethyl)benzoic acid." []
synonym: "2,5-bis(trifluoromethyl)benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-bis(trifluoroformyl)benzoyl" RELATED [ChEBI:]
synonym: "C10H6F6O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60665
name: 4-bromobenzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 4-bromobenzoic acid." []
synonym: "p-bromobenzoyl" RELATED [ChEBI:]
synonym: "para-bromobenzoyl" RELATED [ChEBI:]
synonym: "4-bromobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7BrO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60666
name: 2-iodobenzoyl group
def: "The aroyl group formed by loss of -OH from the carboxy group of 2-iodobenzoic acid." []
synonym: "2-iodobenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-iodobenzoyl" RELATED [ChEBI:]
synonym: "o-iodobenzoyl" RELATED [ChEBI:]
synonym: "C8H7IO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60674
name: (E)-4-(trifluoromethyl)cinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (E)-4-(trifluoromethyl)cinnamic acid." []
synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl group" RELATED [ChEBI:]
synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]acryloyl" RELATED [ChEBI:]
synonym: "(E)-4-(trifluoromethyl)cinnamoyl" RELATED [ChEBI:]
synonym: "C11H9F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:63084
name: purin-6-oyl group
def: "An aroyl group obtained by loss of OH from the carboxy group of purine-6-carboxylic acid." []
synonym: "purin-6-oyl" RELATED [ChEBI:]
synonym: "C6H3N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52738

[Term]
id: CHEBI:60433
name: 2'-hydroxyphenyl-2-thiazoline-4-oyl group
def: "A univalent carboacyl group formed by loss of OH from the carboxy group of 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid; an intermediate of pyochelin biosynthesis (bound to carrier protein)." []
synonym: "2'-hydroxyphenyl-2-thiazoline-4-oyl" RELATED [ChEBI:]
synonym: "C10H8NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:53793
name: (4-hydroxy-3-nitrophenyl)acetyl group
def: "A univalent carboacyl group formed by loss of OH from the carboxy group of (4-hydroxy-3-nitrophenyl)acetic acid." []
synonym: "(4-hydroxy-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "NP" RELATED [ChEBI:]
synonym: "C8H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:55341
name: 4-hydroxy-3-nitrophenylacetyl-O-succinimide ester
def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid." []
synonym: "1-[2-(4-hydroxy-3-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "NP-O-succinimide" RELATED [ChEBI:]
synonym: "NP-O-Su" RELATED [ChEBI:]
synonym: "C12H10N2O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXEZCVSZMLAVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53165

[Term]
id: CHEBI:60671
name: (2,2,2-trifluoroethoxy)acetyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2,2,2-trifluoroethoxy)acetic acid." []
synonym: "(2,2,2-trifluoroethoxy)ethanoyl" RELATED [ChEBI:]
synonym: "(2,2,2-trifluoroethoxy)acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,2,2-trifluoroethoxy)ethanoyl group" RELATED [ChEBI:]
synonym: "C5H7F3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60668
name: 6-bromohexanoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 6-bromohexanoic acid." []
synonym: "6-bromohexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-bromocaproyl" RELATED [ChEBI:]
synonym: "C7H13BrO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60660
name: 5-chloropentanoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 5-chloropentanoic acid." []
synonym: "5-chlorovaleroyl" RELATED [ChEBI:]
synonym: "5-chloropentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60669
name: chloroacetyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of chloroacetic acid." []
synonym: "chloroacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloroethanoyl" RELATED [ChEBI:]
synonym: "chloroethanoyl group" RELATED [ChEBI:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60672
name: (E)-2-(trifluoromethyl)cinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid." []
synonym: "(E)-3-[2-(trifluoroformyl)phenyl]prop-2-enoyl" RELATED [ChEBI:]
synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]acryloyl" RELATED [ChEBI:]
synonym: "C11H9F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60673
name: (E)-3-(trifluoromethyl)cinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid." []
synonym: "3-(trifluoromethyl)cinnamoyl" RELATED [ChEBI:]
synonym: "(E)-3-(3-trifluoromethylphenyl)propenoyl" RELATED [ChEBI:]
synonym: "3-(trifluoromethyl)cinnamoyl group" RELATED [ChEBI:]
synonym: "(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-[3-(trifluoroformyl)phenyl]prop-2-enoyl" RELATED [ChEBI:]
synonym: "(E)-3-(3-trifluoroformylphenyl)propenoyl" RELATED [ChEBI:]
synonym: "(E)-3-(3-trifluoroformylphenyl)propenoyl group" RELATED [ChEBI:]
synonym: "C11H9F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60675
name: 4-chlorocinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 4-chlorocinnamic acid." []
synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoyl group" RELATED [ChEBI:]
synonym: "4-chlorocinnamoyl" RELATED [ChEBI:]
synonym: "C10H9ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60676
name: 3-methylcinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-methylcinnamic acid." []
synonym: "(2E)-3-(3-methylphenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(3-methylphenyl)prop-2-enoyl group" RELATED [ChEBI:]
synonym: "3-methylcinnamoyl" RELATED [ChEBI:]
synonym: "C11H12O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60677
name: 3-nitrocinnamoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-nitrocinnamic acid." []
synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoyl group" RELATED [ChEBI:]
synonym: "3-nitrocinnamoyl" RELATED [ChEBI:]
synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60679
name: 3-[2-(trifluoromethyl)phenyl]propanoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 3-[2-(trifluoromethyl)phenyl]propanoic acid." []
synonym: "2-(trifluoromethyl)hydrocinnamoyl" RELATED [ChEBI:]
synonym: "3-[2-(trifluoromethyl)phenyl]propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[2-(trifluoromethyl)phenyl]propionoyl" RELATED [ChEBI:]
synonym: "C11H11F3O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCc1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60335
name: 2-hydroxybenzoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of salicylic acid." []
synonym: "2-hydroxybenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "salicyloyl residue" RELATED [SUBMITTER:]
synonym: "C7H5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:60338
name: 2-(2-hydroxyphenyl)-2-oxazolin-4-carbonyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid." []
synonym: "2'-hydroxyphenyl-2-oxazolin-4-oyl residue" RELATED [ChEBI:]
synonym: "2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:45888
name: trifluoroacetyl group
def: "A univalent carboacyl group formed by loss of OH from the carboxy group of trifluoroacetic acid." []
synonym: "TRIFLUOROACETYL GROUP" EXACT [PDBeChem:]
synonym: "trifluoroacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2F3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:62816
name: 3-oxopalmitoyl group
def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of palmitic acid." []
synonym: "3-oxohexadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxopalmitoyl group" EXACT [ChEBI:]
synonym: "C16H29O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:23855
name: divalent carboacyl group
def: "A divalent carboacyl group is a group formed by loss of OH from two carboxy groups of a polycarboxylic acid." []
synonym: "divalent acyl group" RELATED [ChEBI:]
synonym: "divalent carboacyl groups" RELATED [ChEBI:]
synonym: "divalent carboxylic acyl groups" RELATED [ChEBI:]
is_a: CHEBI:37838

[Term]
id: CHEBI:22663
name: aspartoyl group
synonym: "aspartoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminobutanedioyl" RELATED [IUPAC:]
synonym: "C4H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:32464
name: L-aspartoyl group
synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:]
synonym: "L-aspartoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22663

[Term]
id: CHEBI:32468
name: D-aspartoyl group
synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:]
synonym: "D-aspartoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22663

[Term]
id: CHEBI:23315
name: citraconoyl group
synonym: "citraconoyl" RELATED [ChEBI:]
synonym: "citraconoyl group" EXACT [ChEBI:]
synonym: "(2Z)-2-methylbut-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylmaleyl" RELATED [ChEBI:]
synonym: "C5H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:24322
name: glutamoyl group
synonym: "glutamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminopentanedioyl" RELATED [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:32481
name: D-glutamoyl group
synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:]
synonym: "D-glutamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24322

[Term]
id: CHEBI:32475
name: L-glutamoyl group
synonym: "L-glutamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24322

[Term]
id: CHEBI:25138
name: maloyl group
synonym: "2-hydroxybutanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "maloyl" RELATED [ChEBI:]
synonym: "hydroxybutanedioyl" RELATED [ChEBI:]
synonym: "C4H4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:26095
name: phthaloyl group
def: "A divalent carboacyl group formed by removal of an OH from each carboxyl group of phthalic acid." []
synonym: "-Pht-" RELATED [JCBN:]
synonym: "phthaloyl" RELATED [JCBN:]
synonym: "benzene-1,2-dicarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pht<" RELATED [JCBN:]
synonym: "C8H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:37952
name: succinyl group
synonym: "Suc<" RELATED [JCBN:]
synonym: "butanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Suc-" RELATED [JCBN:]
synonym: "-CO-CH2-CH2-CO-" RELATED [IUPAC:]
synonym: "succinyl" RELATED [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:37954
name: butenedioyl group
synonym: "-CO-CH=CH-CO-" RELATED [IUPAC:]
synonym: "but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:24125
name: fumaroyl group
synonym: "(2E)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-but-2-enedioyl" RELATED [IUPAC:]
synonym: "fumaroyl" RELATED [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37954

[Term]
id: CHEBI:25121
name: maleoyl group
synonym: "(2Z)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mal<" RELATED [JCBN:]
synonym: "(Z)-but-2-enedioyl" RELATED [IUPAC:]
synonym: "-Mal-" RELATED [JCBN:]
synonym: "maleoyl" RELATED [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37954

[Term]
id: CHEBI:48082
name: hexanedioyl group
synonym: "adipoyl" RELATED [IUPAC:]
synonym: "hexanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-[CH2]4-CO-" RELATED [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:25134
name: malonyl group
synonym: "propanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "malonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-CH2-CO-" RELATED [IUPAC:]
synonym: "C3H2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:60632
name: N-acetyl group
def: "An acetyl group (CHEBI:40574) attached to a nitrogen atom" []
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855

[Term]
id: CHEBI:46867
name: indolyl carboxylic acid
synonym: "indolyl carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:33575

[Term]
id: CHEBI:24810
name: indol-3-yl carboxylic acid
synonym: "indol-3-yl carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:46867

[Term]
id: CHEBI:24813
name: 3-(indol-3-yl)lactic acid
def: "An indol-3-yl carboxylic acid that has formula C11H11NO3." []
synonym: "3-(Indol-3-yl)lactic acid" EXACT [ChemIDplus:]
synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Hydroxy-1H-indole-3-propanoic acid" RELATED [ChemIDplus:]
synonym: "indole-3-lactic acid" RELATED [ChEBI:]
synonym: "C11H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24810
relationship: is_conjugate_acid_of CHEBI:17282

[Term]
id: CHEBI:24803
name: indole-3-acetic acids
is_a: CHEBI:24810

[Term]
id: CHEBI:20774
name: 7-(beta-D-glucosyloxy)indole-3-acetic acid
is_a: CHEBI:24803
is_a: CHEBI:24821

[Term]
id: CHEBI:20791
name: 7-hydroxyoxindole-3-acetic acid
is_a: CHEBI:24803

[Term]
id: CHEBI:16411
name: indole-3-acetic acid
alt_id: CHEBI:24802
alt_id: CHEBI:5905
def: "A member of the indole-3-acetic acids that has formula C10H9NO2." []
synonym: "IES" RELATED [ChEBI:]
synonym: "(indol-3-yl)acetic acid" RELATED [UniProt:]
synonym: "IAA" RELATED [NIST Chemistry WebBook:]
synonym: "3-Indolylessigsaeure" RELATED [ChEBI:]
synonym: "heteroauxin" RELATED [NIST Chemistry WebBook:]
synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(indol-3-yl)ethanoic acid" RELATED [ChEBI:]
synonym: "Indoleacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Indole-3-acetic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:24803
relationship: is_conjugate_acid_of CHEBI:30854

[Term]
id: CHEBI:12755
name: indol-3-ylacetyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid." []
synonym: "S-(indol-3-ylacetyl)-CoA" RELATED [ChEBI:]
synonym: "indol-3-ylacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(indol-3-ylacetyl)-coenzyme A" RELATED [ChEBI:]
synonym: "C31H43N8O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXOGUAPLOCTRFO-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57271
is_a: CHEBI:17984

[Term]
id: CHEBI:25751
name: oxindole-3-acetic acid
is_a: CHEBI:24803
is_a: CHEBI:38459

[Term]
id: CHEBI:49662
name: indomethacin
alt_id: CHEBI:5918
alt_id: CHEBI:49660
def: "An indole-3-acetic acid that has formula C19H16ClNO4." []
synonym: "Indomethacin" EXACT [KEGG COMPOUND:]
synonym: "Indometacin" RELATED [KEGG COMPOUND:]
synonym: "Indocin" RELATED [ChemIDplus:]
synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" RELATED [ChemIDplus:]
synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOMETHACIN" EXACT [PDBeChem:]
synonym: "C19H16ClNO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24803
is_a: CHEBI:36683

[Term]
id: CHEBI:37843
name: chloroindole-3-acetic acid
synonym: "(chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloroindole-3-acetic acids" RELATED [ChEBI:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24803
is_a: CHEBI:52508

[Term]
id: CHEBI:20339
name: 4-chloroindole-3-acetic acid
def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." []
synonym: "4-chloroindolyl-3-acetic acid" RELATED [ChEBI:]
synonym: "4-chloroindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "4-Cl-IAA" RELATED [ChemIDplus:]
synonym: "(4-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloro-1H-indole-3-acetic acid" RELATED [ChemIDplus:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1c[nH]c2cccc(Cl)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNCFBCKZRJDRKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37843

[Term]
id: CHEBI:37842
name: 5-chloroindole-3-acetic acid
def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." []
synonym: "5-Cl-IAA" RELATED [ChemIDplus:]
synonym: "5-chloroindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "(5-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1c[nH]c2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEIRLSDFVXNFGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37843

[Term]
id: CHEBI:37844
name: 7-chloroindole-3-acetic acid
def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." []
synonym: "(7-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-chloroindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFOAZUXPPBRTBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37843

[Term]
id: CHEBI:27823
name: (5-hydroxyindol-3-yl)acetic acid
alt_id: CHEBI:20585
alt_id: CHEBI:2071
def: "Indole-3-acetic acid hydroxy-substituted at C-5." []
synonym: "5-Hydroxy-1H-indole-3-acetic acid" RELATED [ChemIDplus:]
synonym: "(5-hydroxy-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxyindole-3-acetic acid" RELATED [ChemIDplus:]
synonym: "5-Hydroxyindol-3-ylacetic acid" RELATED [ChemIDplus:]
synonym: "5-Hydroxyindoleacetate" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24803
relationship: is_conjugate_acid_of CHEBI:62622

[Term]
id: CHEBI:28281
name: 5-methoxyindole-3-acetic acid
alt_id: CHEBI:2088
alt_id: CHEBI:20600
is_a: CHEBI:24803

[Term]
id: CHEBI:41512
name: [7-(2-\{4-[(2S)-2-(\{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl\}amino)-3-methoxy-3-oxopropyl]phenyl\}ethyl)-1H-indol-3-yl](oxo)acetic acid
is_a: CHEBI:24803
is_a: CHEBI:48656

[Term]
id: CHEBI:33070
name: indole-3-butyric acid
alt_id: CHEBI:24806
alt_id: CHEBI:5914
alt_id: CHEBI:39986
def: "An indol-3-yl carboxylic acid that has formula C12H13NO2." []
synonym: "indole-3-butanoic acid" RELATED [ChemIDplus:]
synonym: "Indolebutyric acid" RELATED [KEGG COMPOUND:]
synonym: "4-(indol-3-yl)butyric acid" RELATED [ChemIDplus:]
synonym: "indole-3-butyric acid" EXACT [ChemIDplus:]
synonym: "3-indolyl-gamma-butyric acid" RELATED [ChemIDplus:]
synonym: "Seradix" RELATED [ChemIDplus:]
synonym: "IBA" RELATED [ChemIDplus:]
synonym: "4-indol-3-ylbutyric acid" RELATED [ChemIDplus:]
synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-butanoic acid" RELATED [ChemIDplus:]
synonym: "3-INDOLEBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "C12H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:39418
is_a: CHEBI:24810

[Term]
id: CHEBI:24809
name: indole-3-carboxylic acid
def: "An indol-3-yl carboxylic acid that has formula C9H7NO2." []
synonym: "indole-3-carboxylic acid" EXACT [ChemIDplus:]
synonym: "1H-indole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24810
relationship: is_conjugate_acid_of CHEBI:62448

[Term]
id: CHEBI:29750
name: 3-(indol-3-yl)pyruvic acid
alt_id: CHEBI:5917
alt_id: CHEBI:24817
def: "An indol-3-yl carboxylic acid that has formula C11H9NO3." []
synonym: "3-(1H-indol-3-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolepyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "indole-3-pyruvic acid" RELATED [ChEBI:]
synonym: "(indol-3-yl)pyruvic acid" RELATED [ChEBI:]
synonym: "C11H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24810
relationship: is_conjugate_acid_of CHEBI:17640

[Term]
id: CHEBI:28549
name: 3-(indol-3-yl)-2-oxobutyric acid
alt_id: CHEBI:20136
alt_id: CHEBI:1607
def: "An indol-3-yl carboxylic acid that has formula C12H11NO3." []
synonym: "3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methylindolepyruvate" RELATED [KEGG COMPOUND:]
synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSANSNPZLCXLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24810
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:16083
name: (S)-3-(indol-3-yl)-2-oxobutyric acid
alt_id: CHEBI:18771
alt_id: CHEBI:443
alt_id: CHEBI:12415
alt_id: CHEBI:18772
def: "The (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid." []
synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-beta-Methylindolepyruvate" RELATED [KEGG COMPOUND:]
synonym: "(S)-beta-methylindolepyruvic acid" RELATED [ChEBI:]
synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSANSNPZLCXLRK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28549
relationship: is_conjugate_acid_of CHEBI:57633

[Term]
id: CHEBI:27597
name: 3-(5-hydroxyindol-3-yl)pyruvic acid
alt_id: CHEBI:20587
alt_id: CHEBI:2073
is_a: CHEBI:24810

[Term]
id: CHEBI:55519
name: 3-(5-benzyloxyindol-3-yl)pyruvic acid
def: "A pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position." []
synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBEYDEWBSPTABU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24810
relationship: is_conjugate_acid_of CHEBI:55520

[Term]
id: CHEBI:39905
name: (5-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetic acid
is_a: CHEBI:46867
is_a: CHEBI:46846
is_a: CHEBI:46848

[Term]
id: CHEBI:40002
name: \{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl\}acetic acid
is_a: CHEBI:46867
is_a: CHEBI:37947
is_a: CHEBI:37143

[Term]
id: CHEBI:47891
name: steroid acid
synonym: "steroid acids" RELATED [ChEBI:]
is_a: CHEBI:35341
is_a: CHEBI:33575

[Term]
id: CHEBI:36278
name: cholanic acids
alt_id: CHEBI:23211
alt_id: CHEBI:23166
is_a: CHEBI:47891
is_a: CHEBI:36078

[Term]
id: CHEBI:36237
name: cholanic acid
def: "A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24." []
synonym: "cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H40O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-KBMWBBLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36278

[Term]
id: CHEBI:36238
name: 5beta-cholanic acid
def: "A cholanic acid that has formula C24H40O2." []
synonym: "(5beta)-cholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "ursocholanic acid" RELATED [ChemIDplus:]
synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholanoic acid" RELATED [ChemIDplus:]
synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" RELATED [ChemIDplus:]
synonym: "5beta-cholanic acid" EXACT [ChemIDplus:]
synonym: "C24H40O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-LVVAJZGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36237
is_a: CHEBI:36248

[Term]
id: CHEBI:25753
name: oxo-5beta-cholanic acid
synonym: "oxo-5beta-cholanic acid" EXACT [ChEBI:]
synonym: "oxo-5beta-cholanic acids" RELATED [ChEBI:]
is_a: CHEBI:36248

[Term]
id: CHEBI:17639
name: 3-oxo-5beta-cholanic acid
alt_id: CHEBI:1623
alt_id: CHEBI:20151
alt_id: CHEBI:20152
def: "An oxo-5beta-cholanic acid that has formula C24H38O3." []
synonym: "3-ketolithocholic acid" RELATED [ChemIDplus:]
synonym: "3-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "3-Oxo-5beta-cholanate" RELATED [KEGG COMPOUND:]
synonym: "C24H38O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIQFUORWRVZTHT-OPTMKGCMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11867
is_a: CHEBI:25753

[Term]
id: CHEBI:16312
name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid
alt_id: CHEBI:1703
alt_id: CHEBI:20227
alt_id: CHEBI:20228
def: "An oxo-5beta-cholanic acid that has formula C24H38O5." []
synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-dihydroxy-12-oxocholanoic acid" RELATED [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:]
synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIHNUBCEFJLAGN-DMMBONCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25753
relationship: is_conjugate_acid_of CHEBI:11901

[Term]
id: CHEBI:31459
name: 3,7,12-trioxo-5beta-cholanic acid
def: "An oxo-5beta-cholanic acid that has formula C24H34O5." []
synonym: "Decholin" RELATED [ChemIDplus:]
synonym: "3,7,12-trioxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7,12-triketocholanic acid" RELATED [ChemIDplus:]
synonym: "3,7,12-trioxocholanic acid" RELATED [ChemIDplus:]
synonym: "3,7,12-trioxo-5beta-cholanic acid" EXACT [ChemIDplus:]
synonym: "Dehydrocholic acid" RELATED [KEGG COMPOUND:]
synonym: "3,7,12-Triketo-5beta-cholanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C24H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHXPGWPVLFPUSM-KLRNGDHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25753

[Term]
id: CHEBI:24663
name: hydroxy-5beta-cholanic acid
synonym: "hydroxy-5beta-cholanic acids" RELATED [ChEBI:]
is_a: CHEBI:36248

[Term]
id: CHEBI:23775
name: dihydroxy-5beta-cholanic acid
synonym: "dihydroxy-5beta-cholanic acids" RELATED [ChEBI:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24663

[Term]
id: CHEBI:28834
name: deoxycholic acid
alt_id: CHEBI:23616
alt_id: CHEBI:1687
alt_id: CHEBI:42317
def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." []
synonym: "desoxycholic acid" RELATED [ChemIDplus:]
synonym: "Desoxycholsaeure" RELATED [ChEBI:]
synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "7alpha-deoxycholic acid" RELATED [ChemIDplus:]
synonym: "Deoxycholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:]
synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" RELATED [PDBeChem:]
synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3098
relationship: is_conjugate_acid_of CHEBI:23614
is_a: CHEBI:23775

[Term]
id: CHEBI:27471
name: glycodeoxycholic acid
alt_id: CHEBI:1686
alt_id: CHEBI:20208
alt_id: CHEBI:5465
def: "A bile acid glycine conjugate that has formula C26H43NO5." []
synonym: "N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycholic acid glycine conjugate" RELATED [ChemIDplus:]
synonym: "glycodesoxycholic acid" RELATED [ChemIDplus:]
synonym: "glycodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "deoxycholylglycine" RELATED [ChemIDplus:]
synonym: "Glycodeoxycholate" RELATED [KEGG COMPOUND:]
synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVULKSPCQVQLCU-BUXLTGKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36255

[Term]
id: CHEBI:9410
name: taurodeoxycholic acid
def: "A bile acid taurine conjugate that has formula C26H45NO6S." []
synonym: "Taurodeoxycholate" RELATED [KEGG COMPOUND:]
synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "taurodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_acid_of CHEBI:36261

[Term]
id: CHEBI:50111
name: deoxycholoyl-CoA
def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycholoyl-coenzyme A" RELATED [ChEBI:]
synonym: "deoxycholyl-CoA" RELATED [ChEBI:]
synonym: "deoxycholyl-coenzyme A" RELATED [ChEBI:]
synonym: "C45H74N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTGXPYMXYISPEB-SIQRDODDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58810
is_a: CHEBI:52135

[Term]
id: CHEBI:16755
name: chenodeoxycholic acid
alt_id: CHEBI:3588
alt_id: CHEBI:3593
alt_id: CHEBI:23094
def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." []
synonym: "CDCA" RELATED [IUPHAR:]
synonym: "anthropodeoxycholic acid" RELATED [ChemIDplus:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gallodesoxycholic acid" RELATED [ChemIDplus:]
synonym: "anthropodesoxycholic acid" RELATED [ChemIDplus:]
synonym: "Chenix" RELATED [ChemIDplus:]
synonym: "7alpha-hydroxylithocholic acid" RELATED [ChemIDplus:]
synonym: "chenic acid" RELATED [ChemIDplus:]
synonym: "Chenodeoxycholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:]
synonym: "Chenodiol" RELATED [KEGG COMPOUND:]
synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3098
relationship: is_conjugate_acid_of CHEBI:36234
is_a: CHEBI:23775

[Term]
id: CHEBI:36274
name: glycochenodeoxycholic acid
alt_id: CHEBI:41520
alt_id: CHEBI:5463
alt_id: CHEBI:3591
def: "A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component." []
synonym: "chenodeoxycholylglycine" RELATED [ChemIDplus:]
synonym: "GLYCOCHENODEOXYCHOLIC ACID" EXACT [PDBeChem:]
synonym: "glycine chenodeoxycholate" RELATED [ChemIDplus:]
synonym: "[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycochenodeoxycholate" RELATED [KEGG COMPOUND:]
synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36255
relationship: is_conjugate_acid_of CHEBI:36252

[Term]
id: CHEBI:16525
name: taurochenodeoxycholic acid
alt_id: CHEBI:46136
alt_id: CHEBI:3590
alt_id: CHEBI:13961
alt_id: CHEBI:23096
def: "A bile acid taurine conjugate that has formula C26H45NO6S." []
synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "taurochenodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "taurine chenodeoxycholate" RELATED [ChemIDplus:]
synonym: "taurochenodeoxycholate" RELATED [ChemIDplus:]
synonym: "Chenodeoxycholoyltaurine" RELATED [KEGG COMPOUND:]
synonym: "taurochenodeoxycholic acid" EXACT [UniProt:]
synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:9407
is_a: CHEBI:23219

[Term]
id: CHEBI:28701
name: chenodeoxycholoyl-CoA
alt_id: CHEBI:23095
alt_id: CHEBI:3589
def: "A choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "chenodeoxycholoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Chenodeoxycholoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C45H74N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIWDDMINEZBCTG-RUAADODMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62989
is_a: CHEBI:23218

[Term]
id: CHEBI:43419
name: isoursodeoxycholic acid
alt_id: CHEBI:36236
alt_id: CHEBI:43417
def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." []
synonym: "isoursodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "3beta,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "ISO-URSODEOXYCHOLIC ACID" RELATED [PDBeChem:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23775

[Term]
id: CHEBI:9907
name: ursodeoxycholic acid
def: "A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones." []
synonym: "Ursodiol" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ursodeoxycholic acid" EXACT [KEGG COMPOUND:]
synonym: "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "Actigall" RELATED [ChemIDplus:]
synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3098
is_a: CHEBI:23775

[Term]
id: CHEBI:27114
name: trihydroxy-5beta-cholanic acid
synonym: "trihydroxy-5beta-cholanic acids" RELATED [ChEBI:]
synonym: "C24H40O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24663

[Term]
id: CHEBI:36240
name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
alt_id: CHEBI:20224
alt_id: CHEBI:1700
alt_id: CHEBI:20212
def: "A trihydroxy-5beta-cholanic acid that has formula C24H40O5." []
synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:]
synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-KRHHAYMPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15755
is_a: CHEBI:27114

[Term]
id: CHEBI:16359
name: cholic acid
alt_id: CHEBI:1694
alt_id: CHEBI:41494
alt_id: CHEBI:23210
alt_id: CHEBI:20223
def: "A steroidal bile acid derived from cholesterol." []
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cholsaeure" RELATED [ChEBI:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:]
synonym: "CHOLIC ACID" EXACT [PDBeChem:]
synonym: "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [PDBeChem:]
synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29747
is_a: CHEBI:3098
is_a: CHEBI:27114

[Term]
id: CHEBI:17687
name: glycocholic acid
alt_id: CHEBI:24378
alt_id: CHEBI:42804
alt_id: CHEBI:11894
alt_id: CHEBI:5464
alt_id: CHEBI:20215
def: "A bile acid glycine conjugate that has formula C26H43NO6." []
synonym: "N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-choloylglycine" RELATED [ChemIDplus:]
synonym: "GLYCOCHOLIC ACID" EXACT [PDBeChem:]
synonym: "Glycocholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" RELATED [ChEBI:]
synonym: "C26H43NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36255
relationship: is_conjugate_acid_of CHEBI:29746

[Term]
id: CHEBI:28865
name: taurocholic acid
alt_id: CHEBI:26854
alt_id: CHEBI:3672
alt_id: CHEBI:9408
def: "A bile acid taurine conjugate that has formula C26H45NO7S." []
synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine" RELATED [ChemIDplus:]
synonym: "cholic acid taurine conjugate" RELATED [ChemIDplus:]
synonym: "N-choloyltaurine" RELATED [ChemIDplus:]
synonym: "Choloyl-taurine" RELATED [KEGG COMPOUND:]
synonym: "Taurocholate" RELATED [KEGG COMPOUND:]
synonym: "Taurocholic acid" EXACT [KEGG COMPOUND:]
synonym: "Cholyltaurine" RELATED [KEGG COMPOUND:]
synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36257
is_a: CHEBI:37793
is_a: CHEBI:23219

[Term]
id: CHEBI:15519
name: choloyl-CoA
alt_id: CHEBI:3671
alt_id: CHEBI:13988
alt_id: CHEBI:37644
def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid." []
synonym: "choloyl-coenzyme A" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA" RELATED [ChEBI:]
synonym: "cholyl-coenzyme A" RELATED [ChEBI:]
synonym: "cholyl-CoA" RELATED [ChEBI:]
synonym: "Choloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA" RELATED [ChEBI:]
synonym: "C45H74N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57373
is_a: CHEBI:23218

[Term]
id: CHEBI:52022
name: taurohyocholic acid
def: "A 6alpha-hydroxy steroid that has formula C26H45NO7S." []
synonym: "2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taurohyocholate" RELATED [KEGG COMPOUND:]
synonym: "N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine" RELATED [KEGG COMPOUND:]
synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSOLDPYUICCHJX-QZEPYOAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36850
is_a: CHEBI:36843
is_a: CHEBI:37793
relationship: is_conjugate_acid_of CHEBI:58874

[Term]
id: CHEBI:52023
name: hyodeoxycholic acid
def: "A 6alpha-hydroxy steroid that has formula C24H40O4." []
synonym: "7-Deoxyhyocholic acid" RELATED [ChemIDplus:]
synonym: "6alpha-Hydroxylithocholate" RELATED [SUBMITTER:]
synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hyodesoxycholic acid" RELATED [ChemIDplus:]
synonym: "3alpha,6alpha-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-SIBKNCMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36850
relationship: is_conjugate_acid_of CHEBI:58875

[Term]
id: CHEBI:52030
name: murideoxycholic acid
def: "A 6beta-hydroxy steroid that has formula C24H40O4." []
synonym: "6beta-Hydroxylithocholate" RELATED [SUBMITTER:]
synonym: "3alpha,6beta-dihydroxycholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,6beta-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:]
synonym: "6beta-hydroxylithocholic acid" RELATED [SUBMITTER:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36851
relationship: is_conjugate_acid_of CHEBI:58876

[Term]
id: CHEBI:52031
name: glycochenodeoxycholic acid 7-sulfate
def: "A sulfooxy steroid that has formula C26H43NO8S." []
synonym: "N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine" RELATED [SUBMITTER:]
synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H43NO8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52035
relationship: is_conjugate_acid_of CHEBI:58877

[Term]
id: CHEBI:363227
name: 6alpha,20xi-murideoxycholic acid
def: "The 6alpha,20xi-stereomer of murideoxycholic acid." []
synonym: "3alpha,6alpha-dihydroxy-5beta,20xi-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-LJESHCOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36850

[Term]
id: CHEBI:488147
name: 23(S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)C[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15?,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKZHNFLHDHLLRG-SDQPWGEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3098

[Term]
id: CHEBI:36260
name: monohydroxy-5beta-cholanic acid
synonym: "monohydroxy-5beta-cholanic acids" RELATED [ChEBI:]
is_a: CHEBI:24663

[Term]
id: CHEBI:16325
name: lithocholic acid
alt_id: CHEBI:20238
alt_id: CHEBI:1711
alt_id: CHEBI:20239
def: "A monohydroxy-5beta-cholanic acid that has formula C24H40O3." []
synonym: "3alpha-hydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-hydroxy-5beta-cholanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(3alpha,5beta)-3-hydroxycholan-24-oic acid" RELATED [ChemIDplus:]
synonym: "5beta-cholanic acid-3alpha-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-Hydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:]
synonym: "Lithocholic acid" EXACT [KEGG COMPOUND:]
synonym: "C24H40O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3098
is_a: CHEBI:36260
relationship: is_conjugate_acid_of CHEBI:29744

[Term]
id: CHEBI:35421
name: lithocholic acid sulfate
def: "A steroid sulfate that has formula C24H40O6S." []
synonym: "3alpha-sulfooxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid" RELATED [ChEBI:]
synonym: "lithocholic acid 3-sulfate" RELATED [ChEBI:]
synonym: "sulfolithocholic acid" RELATED [ChemIDplus:]
synonym: "C24H40O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXDXVEYHEODSPN-HVATVPOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:37998
name: glycolithocholic acid
def: "The glycine conjugate of lithocholic acid." []
synonym: "Glycolithocholate" RELATED [KEGG COMPOUND:]
synonym: "Lithocholic acid glycine conjugate" RELATED [ChemIDplus:]
synonym: "N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lithocholylglycine" RELATED [ChemIDplus:]
synonym: "N-((3-alpha,5-beta)-3-Hydroxy-24-oxocholan-24-yl)glycine" RELATED [ChemIDplus:]
synonym: "C26H43NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36255
relationship: is_conjugate_acid_of CHEBI:60008

[Term]
id: CHEBI:9347
name: sulfoglycolithocholic acid
def: "The 3-O-sulfo derivative of glycolithocholic acid." []
synonym: "Sulfolithocholylglycine" RELATED [KEGG COMPOUND:]
synonym: "Glycolithocholate 3-sulfate" RELATED [KEGG COMPOUND:]
synonym: "Glycolithocholic acid 3-sulfate" RELATED [ChEBI:]
synonym: "Glycolithocholic acid sulfate" RELATED [ChemIDplus:]
synonym: "N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfoglycolithocholate" RELATED [KEGG COMPOUND:]
synonym: "C26H42NO7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXBAFXQVZOILS-OETIFKLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:60007
is_a: CHEBI:36255

[Term]
id: CHEBI:36259
name: taurolithocholic acid
alt_id: CHEBI:26859
alt_id: CHEBI:9411
def: "A bile acid taurine conjugate that has formula C26H45NO5S." []
synonym: "Taurolithocholic acid" EXACT [KEGG COMPOUND:]
synonym: "Taurolithocholate" RELATED [KEGG COMPOUND:]
synonym: "lithocholyltaurine" RELATED [ChemIDplus:]
synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYUNVOYXHFVKC-GBURMNQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_acid_of CHEBI:17179

[Term]
id: CHEBI:17864
name: taurolithocholic acid sulfate
alt_id: CHEBI:1716
alt_id: CHEBI:26858
alt_id: CHEBI:15200
alt_id: CHEBI:9412
def: "A steroid sulfate that has formula C26H45NO8S2." []
synonym: "TLC-S" RELATED [ChemIDplus:]
synonym: "2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate" RELATED [ChemIDplus:]
synonym: "Slct-3-sulfate" RELATED [ChemIDplus:]
synonym: "3alpha-Sulfatolithocholyltaurine" RELATED [KEGG COMPOUND:]
synonym: "Taurolithocholate sulfate" RELATED [KEGG COMPOUND:]
synonym: "Taurolithocholic acid 3-sulfate" RELATED [KEGG COMPOUND:]
synonym: "C26H45NO8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:58301

[Term]
id: CHEBI:3098
name: bile acid
def: "Any member of a group of steroid carboxylic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine." []
synonym: "bile acids" RELATED [ChEBI:]
synonym: "Bile acid" EXACT [KEGG COMPOUND:]
synonym: "Gallensaeuren" RELATED [ChEBI:]
synonym: "Bile salt" RELATED [KEGG COMPOUND:]
synonym: "Gallensaeure" RELATED [ChEBI:]
is_a: CHEBI:36078
is_a: CHEBI:24663
is_a: CHEBI:25384

[Term]
id: CHEBI:36239
name: 5alpha-cholanic acid
def: "A cholanic acid having 5alpha-configuration." []
synonym: "allocholanic acid" RELATED [ChEBI:]
synonym: "5alpha-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H40O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-NIRKWIOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36237
is_a: CHEBI:36246

[Term]
id: CHEBI:36246
name: 5alpha-cholanic acids
is_a: CHEBI:36278
relationship: has_parent_hydride CHEBI:20642

[Term]
id: CHEBI:36248
name: 5beta-cholanic acids
is_a: CHEBI:36278
relationship: has_parent_hydride CHEBI:20664

[Term]
id: CHEBI:18134
name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid
alt_id: CHEBI:11908
alt_id: CHEBI:1719
def: "A steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position." []
synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT [UniProt:]
synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C29H48O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQFZKTIHSICSPG-DSHYQQBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:58387

[Term]
id: CHEBI:49273
name: cholenoic acid
synonym: "cholenoic acids" RELATED [ChEBI:]
is_a: CHEBI:47891
is_a: CHEBI:36078

[Term]
id: CHEBI:49275
name: chol-4-en-24-oic acid
def: "A cholenoic acid that has formula C24H38O2." []
synonym: "chol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBRXVOBWAQSXOY-HGZXIFPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49273

[Term]
id: CHEBI:49277
name: chola-4,6-dien-24-oic acid
def: "A cholenoic acid that has formula C24H36O2." []
synonym: "chola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEVCCQBVZLDDJV-HGZXIFPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49273

[Term]
id: CHEBI:50156
name: canrenoic acid
def: "A steroid acid that has formula C22H30O4." []
synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido canrenoico" RELATED INN [ChemIDplus:]
synonym: "acide canrenoique" RELATED INN [ChemIDplus:]
synonym: "acidum canrenoicum" RELATED INN [ChemIDplus:]
synonym: "canrenoic acid" RELATED INN [ChemIDplus:]
synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid" RELATED [IUPAC:]
synonym: "C22H30O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKZPPIHUVSDNM-WNHSNXHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
relationship: is_conjugate_acid_of CHEBI:50159

[Term]
id: CHEBI:62460
name: helvolic acid
def: "A steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24." []
synonym: "(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid" RELATED [ChemIDplus:]
synonym: "(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fumigacin" RELATED [ChemIDplus:]
synonym: "16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid" RELATED [ChemIDplus:]
synonym: "C33H44O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFZYGLOIJNNRM-OAJDADRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891
relationship: has_parent_hydride CHEBI:36488
relationship: is_conjugate_acid_of CHEBI:62461

[Term]
id: CHEBI:62852
name: 6beta-[N-(carboxymethylamino)carbonyl]methoxy-17beta-estradiol
def: "A steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position" []
synonym: "6beta-EMC-17beta-estradiol" RELATED [ChEBI:]
synonym: "N-({[(6beta,17beta)-3,17-dihydroxyestra-1(10),2,4-trien-6-yl]oxy}acetyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta-estradiol-6-EMC" RELATED [ChEBI:]
synonym: "C22H29NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](OCC(=O)NCC(O)=O)c1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEGKAYVSLKDROK-WCGJJXIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47891

[Term]
id: CHEBI:48660
name: biphenylyl carboxylic acid
synonym: "biphenylyl carboxylic acids" RELATED [ChEBI:]
synonym: "biphenylyl carboxylic acid" EXACT [ChEBI:]
synonym: "biphenyl carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:48659
name: 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid
def: "A biphenylyl carboxylic acid that has formula C24H21F3O3." []
synonym: "2-(5-(phenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:]
synonym: "2-[5-phenoxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUKWJJUIYSFQHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48660

[Term]
id: CHEBI:48658
name: 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid
def: "A biphenylyl carboxylic acid that has formula C24H20F4O3." []
synonym: "2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(5-(4-fluorophenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:]
synonym: "C24H20F4O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAWUMBNUWGJBOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48660

[Term]
id: CHEBI:49052
name: ureidocarboxylic acid
is_a: CHEBI:33575

[Term]
id: CHEBI:31132
name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid
def: "An ureidocarboxylic acid that has formula C5H6N4O5." []
synonym: "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC1=NC(=O)NC1(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49052
relationship: is_conjugate_acid_of CHEBI:58639

[Term]
id: CHEBI:49050
name: ureidoglycolic acid
alt_id: CHEBI:27224
alt_id: CHEBI:9891
def: "An ureidocarboxylic acid that has formula C3H6N2O4." []
synonym: "(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ureidoglycolate" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49052

[Term]
id: CHEBI:28785
name: (+)-ureidoglycolic acid
alt_id: CHEBI:18457
alt_id: CHEBI:50
def: "An ureidoglycolic acid that has formula C3H6N2O4." []
synonym: "(+)-ureidoglycolate" RELATED [ChEBI:]
synonym: "(2R)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Ureidoglycolate" RELATED [KEGG COMPOUND:]
synonym: "(+)-Ureidoglycolate" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49050

[Term]
id: CHEBI:15412
name: (-)-ureidoglycolic acid
alt_id: CHEBI:18499
alt_id: CHEBI:10783
alt_id: CHEBI:18804
alt_id: CHEBI:11076
alt_id: CHEBI:121
def: "The (-)-enantiomer of ureidoglycolic acid." []
synonym: "(2S)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ureidoglycolic acid" RELATED [UniProt:]
synonym: "(-)-Ureidoglycolate" RELATED [KEGG COMPOUND:]
synonym: "(S)-Ureidoglycolate" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49050
relationship: is_conjugate_acid_of CHEBI:57296

[Term]
id: CHEBI:1670
name: 3-ureidoisobutyric acid
def: "An ureidocarboxylic acid that has formula C5H10N2O3." []
synonym: "3-Ureidoisobutyrate" RELATED [KEGG COMPOUND:]
synonym: "3-((aminocarbonyl)amino)-2-methylpropanoic acid" RELATED [ChemIDplus:]
synonym: "3-carbamoylamino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-ureidoisobutyric acid" RELATED [ChemIDplus:]
synonym: "beta-UBA" RELATED [ChemIDplus:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHENTZNALBMCQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49052

[Term]
id: CHEBI:49053
name: N-carbamoylvaline
def: "An ureidocarboxylic acid that has formula C6H12N2O3." []
synonym: "2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-carbamoylvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49052

[Term]
id: CHEBI:41469
name: N-carbamoyl-D-valine
def: "A N-carbamoylvaline that has formula C6H12N2O3." []
synonym: "3-METHYL-2-UREIDO-BUTYRIC ACID" RELATED [PDBeChem:]
synonym: "N-carbamoyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "(2R)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49053

[Term]
id: CHEBI:49054
name: N-carbamoyl-L-valine
def: "A N-carbamoylvaline that has formula C6H12N2O3." []
synonym: "N-carbamoyl-L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49053

[Term]
id: CHEBI:50861
name: treprostinil
def: "A carboxylic acid that has formula C23H34O5." []
synonym: "treprostinil" RELATED INN [ChEBI:]
synonym: "treprostinilo" RELATED INN [ChEBI:]
synonym: "({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "treprostinil" RELATED INN [ChEBI:]
synonym: "treprostinilum" RELATED INN [ChEBI:]
synonym: "C23H34O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAJMKGZZBBTTOY-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:33575

[Term]
id: CHEBI:124991
name: cefalotin
alt_id: CHEBI:41547
alt_id: CHEBI:50895
def: "A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections." []
synonym: "CET" RELATED [ChEBI:]
synonym: "7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CEPHALOTHIN" RELATED [PDBeChem:]
synonym: "cefalotinum" RELATED INN [ChEBI:]
synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefalothin" RELATED [DrugBank:]
synonym: "3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "cefalotina" RELATED INN [ChEBI:]
synonym: "cefalotin" RELATED INN [ChEBI:]
synonym: "7-(2-Thienylacetamido)cephalosporanic acid" RELATED [ChemIDplus:]
synonym: "Cephalothin" RELATED [DrugBank:]
synonym: "7-(Thiophene-2-acetamido)cephalosporin" RELATED [ChemIDplus:]
synonym: "Cephalotin" RELATED [DrugBank:]
synonym: "cefalotine" RELATED INN [ChEBI:]
synonym: "C16H16N2O6S2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:33575
is_a: CHEBI:26961
is_a: CHEBI:50896
relationship: is_conjugate_acid_of CHEBI:50897

[Term]
id: CHEBI:51705
name: octacarboxylic acid
def: "An oxoacid containing eight carboxy groups." []
synonym: "octacarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:27258
name: uroporphyrinogen
synonym: "uroporphyrinogens" RELATED [ChEBI:]
synonym: "C40H44N4O16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36321
is_a: CHEBI:51705

[Term]
id: CHEBI:28766
name: uroporphyrinogen I
alt_id: CHEBI:9904
alt_id: CHEBI:27256
def: "An uroporphyrinogen that has formula C40H44N4O16." []
synonym: "uroporphyrinogen-I" RELATED [MetaCyc:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "uro'gen I" RELATED [ChEBI:]
synonym: "Uroporphyrinogen I" EXACT [KEGG COMPOUND:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:]
synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTTNOSKSLATGQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62626
is_a: CHEBI:27258

[Term]
id: CHEBI:15437
name: uroporphyrinogen III
alt_id: CHEBI:27257
alt_id: CHEBI:15300
alt_id: CHEBI:9905
def: "An uroporphyrinogen that has formula C40H44N4O16." []
synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:]
synonym: "uro'gen III" RELATED [ChEBI:]
synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:]
synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uroporphyrinogen III" EXACT [KEGG COMPOUND:]
synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUHWZXWWOFSFKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57308
is_a: CHEBI:27258

[Term]
id: CHEBI:25865
name: penicillanic acids
is_a: CHEBI:35992
is_a: CHEBI:33575

[Term]
id: CHEBI:16705
name: 6-aminopenicillanic acid
alt_id: CHEBI:2172
alt_id: CHEBI:20705
def: "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins; it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics." []
synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6-Apa" RELATED [ChemIDplus:]
synonym: "Penin" RELATED [ChemIDplus:]
synonym: "Phenacyl 6-aminopenicillinate" RELATED [ChemIDplus:]
synonym: "6-Aminopenicillamine acid" RELATED [ChemIDplus:]
synonym: "Penicin" RELATED [ChemIDplus:]
synonym: "6-Aps" RELATED [ChemIDplus:]
synonym: "Aminopenicillanic acid" RELATED [ChemIDplus:]
synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-APA" RELATED [ChEBI:]
synonym: "6-Aminopenicillanic acid" EXACT [KEGG COMPOUND:]
synonym: "6-Aminopenicillanate" RELATED [KEGG COMPOUND:]
synonym: "C8H12N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25865
relationship: is_conjugate_base_of CHEBI:30938

[Term]
id: CHEBI:17334
name: penicillin
alt_id: CHEBI:14742
alt_id: CHEBI:7961
alt_id: CHEBI:25869
def: "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6." []
synonym: "penicillins" RELATED [ChEBI:]
synonym: "penicillin" EXACT [UniProt:]
synonym: "Penicillin" EXACT [KEGG COMPOUND:]
synonym: "penicillins" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N2O4SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25865

[Term]
id: CHEBI:7809
name: oxacillin
def: "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6." []
synonym: "5-methyl-3-phenyl-4-isoxazolyl-penicillin" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "oxazocillin" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5-methyl-3-phenyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:]
synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid" RELATED [ChEBI:]
synonym: "Oxacillin" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52132

[Term]
id: CHEBI:49566
name: cloxacillin
alt_id: CHEBI:49565
alt_id: CHEBI:3765
def: "A semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6." []
synonym: "cloxacillin" RELATED INN [KEGG DRUG:]
synonym: "cloxacilline" RELATED INN [ChemIDplus:]
synonym: "cloxacilina" RELATED INN [ChemIDplus:]
synonym: "cloxacillinum" RELATED INN [ChemIDplus:]
synonym: "CLOXACILLIN" EXACT [PDBeChem:]
synonym: "(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:]
synonym: "Cloxacillin" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18ClN3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51350
is_a: CHEBI:17334

[Term]
id: CHEBI:18165
name: isopenicillin N
alt_id: CHEBI:6036
alt_id: CHEBI:14472
alt_id: CHEBI:43447
def: "A penicillin that has formula C14H21N3O6S." []
synonym: "(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopenicillin N" EXACT [KEGG COMPOUND:]
synonym: "ISOPENICILLIN N" EXACT [PDBeChem:]
synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-GTQWGBSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:58399

[Term]
id: CHEBI:28971
name: ampicillin
alt_id: CHEBI:45042
alt_id: CHEBI:22536
alt_id: CHEBI:40648
alt_id: CHEBI:2683
def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." []
synonym: "D-(-)-ampicillin" RELATED [ChemIDplus:]
synonym: "AP" RELATED [ChEBI:]
synonym: "ampicilline" RELATED INN [ChemIDplus:]
synonym: "ampicilina" RELATED INN [ChemIDplus:]
synonym: "ABPC" RELATED [ChEBI:]
synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminobenzylpenicillin" RELATED [DrugBank:]
synonym: "ampicillin anhydrous" RELATED [DrugBank:]
synonym: "ampicillinum" RELATED INN [ChemIDplus:]
synonym: "ampicillin" RELATED INN [ChemIDplus:]
synonym: "ampicillin acid" RELATED [DrugBank:]
synonym: "AMP" RELATED [ChEBI:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "Anhydrous ampicillin" RELATED [KEGG COMPOUND:]
synonym: "Ampicillin" EXACT [KEGG COMPOUND:]
synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:50658
is_a: CHEBI:27933

[Term]
id: CHEBI:31209
name: ampicillin trihydrate
def: "A hydrate that has formula C16H25N3O7S." []
synonym: "Penbritin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "aminobenzylpenicillin trihydrate" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate" RELATED [IUPAC:]
synonym: "Principen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Binotal" RELATED BRAND_NAME [DrugBank:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campicillin" RELATED BRAND_NAME [DrugBank:]
synonym: "C16H25N3O7S" RELATED FORMULA [ChEBI:]
synonym: "C16H19N3O4S.3H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXDALBZNGVATNY-CWLIKTDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:8255
name: pivampicillin
def: "A penicillanic acid ester that has formula C22H29N3O6S." []
synonym: "pivampicilina" RELATED INN [ChemIDplus:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pivampicilline" RELATED INN [ChemIDplus:]
synonym: "pivaloyloxymethyl ampicillinate" RELATED [ChemIDplus:]
synonym: "pivampicillinum" RELATED INN [ChemIDplus:]
synonym: "ampicillin pivaloyloxymethyl ester" RELATED [ChemIDplus:]
synonym: "pivampicillin" RELATED INN [ChemIDplus:]
synonym: "C22H29N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEMIJUDPLILVNQ-ZXFNITATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51212

[Term]
id: CHEBI:51770
name: sultamicillin
def: "A penicillanic acid ester that has formula C25H30N4O9S2." []
synonym: "sultamicilina" RELATED [ChemIDplus:]
synonym: "sultamicillin" RELATED INN [ChemIDplus:]
synonym: "sultamicillinum" RELATED [ChemIDplus:]
synonym: "({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:]
synonym: "VD 1827" RELATED [ChemIDplus:]
synonym: "C25H30N4O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPYGFNJSCUDTBT-PMLPCWDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51212

[Term]
id: CHEBI:2968
name: bacampicillin
def: "A semisynthetic prodrug of ampicillin, being its 1-ethoxycarbonyloxyethyl ester." []
synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bacampicillin" RELATED INN [KEGG DRUG:]
synonym: "1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "bacampicilina" RELATED INN [ChemIDplus:]
synonym: "bacampicillinum" RELATED [ChemIDplus:]
synonym: "bacampicilline" RELATED INN [ChemIDplus:]
synonym: "1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate" RELATED [ChemIDplus:]
synonym: "C21H27N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51212

[Term]
id: CHEBI:9391
name: talampicillin
def: "A penicillanic acid ester that has formula C24H23N3O6S." []
synonym: "Talampicillin" EXACT [KEGG COMPOUND:]
synonym: "3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H23N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOROUYSPFADXSN-SUWVAFIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51212

[Term]
id: CHEBI:53704
name: ampicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of ampicillin." []
synonym: "(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carbonyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "APO" RELATED [ChEBI:]
synonym: "ampicilloyl" RELATED [ChEBI:]
synonym: "C17H23N3O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:58974
name: epicillin
def: "A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group." []
synonym: "Dihydroampicillin" RELATED [ChemIDplus:]
synonym: "epicillin" RELATED INN [ChemIDplus:]
synonym: "6beta-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epicillinum" RELATED INN [ChemIDplus:]
synonym: "Dexacillin" RELATED [ChemIDplus:]
synonym: "epicilina" RELATED INN [ChemIDplus:]
synonym: "epicilline" RELATED INN [ChemIDplus:]
synonym: "C16H21N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPBAFSBGYDKNRG-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334

[Term]
id: CHEBI:51207
name: penicillin O
def: "A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum." []
synonym: "almecilina" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "penicillin AT" RELATED [ChemIDplus:]
synonym: "almecilline" RELATED INN [ChemIDplus:]
synonym: "allylthiomethylpenicillin" RELATED [ChemIDplus:]
synonym: "almecillinum" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "allylmercaptomethylpenicillinic acid" RELATED [ChemIDplus:]
synonym: "allylmercaptomethylpenicillin" RELATED [ChemIDplus:]
synonym: "almecillin" RELATED INN [ChemIDplus:]
synonym: "6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QULKGELYPOJSLP-WCABBAIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334

[Term]
id: CHEBI:51208
name: mecillinam
def: "A penicillin that has formula C15H23N3O3S." []
synonym: "mecilinamo" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "mecillinamum" RELATED INN [ChemIDplus:]
synonym: "Coactin" RELATED BRAND_NAME [DrugBank:]
synonym: "amdinocillin" RELATED [ChemIDplus:]
synonym: "penicillin HX" RELATED [ChemIDplus:]
synonym: "mecillinam" RELATED INN [ChemIDplus:]
synonym: "6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N3O3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWWVAEOLVKTZFQ-NTZNESFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334

[Term]
id: CHEBI:51210
name: pivmecillinam
def: "A penicillanic acid ester that has formula C21H33N3O5S." []
synonym: "pivmecilinamo" RELATED INN [ChemIDplus:]
synonym: "pivmecillinamum" RELATED INN [ChemIDplus:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pivmecillinam" RELATED INN [ChemIDplus:]
synonym: "amdinocillin pivoxil" RELATED [ChemIDplus:]
synonym: "amdinocillin, pivaloyloxymethyl ester" RELATED [ChEBI:]
synonym: "C21H33N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPGNOVNWUSPMDP-HLLBOEOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51212

[Term]
id: CHEBI:2676
name: amoxicillin
alt_id: CHEBI:133770
def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group." []
synonym: "alpha-amino-p-hydroxybenzylpenicillin" RELATED [ChemIDplus:]
synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "amoxycillin" RELATED [ChemIDplus:]
synonym: "amoxicillin" RELATED INN [KEGG DRUG:]
synonym: "AMPC" RELATED BRAND_NAME [DrugBank:]
synonym: "Amopenixin" RELATED BRAND_NAME [DrugBank:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "p-hydroxyampicillin" RELATED [ChemIDplus:]
synonym: "AX" RELATED [ChEBI:]
synonym: "amoxicilline" RELATED INN [ChemIDplus:]
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amoxicillin" EXACT [KEGG COMPOUND:]
synonym: "amoxicilina" RELATED INN [ChemIDplus:]
synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:]
synonym: "amoxicillinum" RELATED INN [ChemIDplus:]
synonym: "Amolin" RELATED BRAND_NAME [DrugBank:]
synonym: "Moxal" RELATED BRAND_NAME [DrugBank:]
synonym: "Amoxicillin anhydrous" RELATED [KEGG COMPOUND:]
synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51256

[Term]
id: CHEBI:51254
name: amoxicillin trihydrate
def: "A hydrate that has formula C16H25N3O8S." []
synonym: "Larotid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Trimox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amoxipen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "BRL 2333" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Polymox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Moxaline" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Robamox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Zimox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C16H25N3O8S" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQXQVCLAUDMCEF-CWLIKTDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53705
name: amoxicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of amoxicillin." []
synonym: "(2R)-2-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMO" RELATED [ChEBI:]
synonym: "AXO" RELATED [ChEBI:]
synonym: "amoxicilloyl" RELATED [ChEBI:]
synonym: "C17H23N3O5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53712
name: amoxicillanyl group
def: "The acyl group formed from amoxicillin." []
synonym: "amoxicillanyl" RELATED [ChEBI:]
synonym: "AXA" RELATED [ChEBI:]
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53713
name: ampicillanyl group
def: "The acyl group formed from ampicillin." []
synonym: "ampicillanyl" RELATED [ChEBI:]
synonym: "APA" RELATED [ChEBI:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:60639
name: amoxicillin diketopiperazine
def: "A cyclic pseudoketone obtained via autoaminolysis of amoxicillin." []
synonym: "(2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amoxicillin 2,5-diketopiperazine" RELATED [ChEBI:]
synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIZCCQJEPBWGJU-YXLKDIQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48875
is_a: CHEBI:36588

[Term]
id: CHEBI:51691
name: apalcillin
def: "A penicillin that has formula C25H23N5O6S." []
synonym: "apalcillin" RELATED INN [ChEBI:]
synonym: "apalcilline" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "apalcilina" RELATED [ChemIDplus:]
synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "apalcillinum" RELATED INN [ChemIDplus:]
synonym: "C25H23N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMQVYNAURODYCQ-SLFBBCNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51699

[Term]
id: CHEBI:51758
name: azidocillin
def: "A penicillin that has formula C16H17N5O4S." []
synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "azidocillinum" RELATED [ChemIDplus:]
synonym: "azidocillin" EXACT [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "azidocilina" RELATED INN [ChemIDplus:]
synonym: "D-(-)-(alpha-azidobenzyl)penicillin" RELATED [ChemIDplus:]
synonym: "azidocilline" RELATED INN [ChemIDplus:]
synonym: "C16H17N5O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51762

[Term]
id: CHEBI:58977
name: azidocilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of azidocillin." []
synonym: "Azidocilloyl" RELATED [ChEBI:]
synonym: "(2R)-2-[(2R)-2-azido-2-phenylacetyl]amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21N5O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:9587
name: ticarcillin
def: "A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side group." []
synonym: "ticarcillin" RELATED INN [ChemIDplus:]
synonym: "ticarcilline" RELATED INN [ChemIDplus:]
synonym: "ticarcillinum" RELATED INN [ChemIDplus:]
synonym: "alpha-carboxy-3-thienylmethylpenicillin" RELATED [Patent:]
synonym: "6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ticarcilina" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C15H16N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51811

[Term]
id: CHEBI:31444
name: cyclacillin
def: "A penicillin that has formula C15H23N3O4S." []
synonym: "6beta-(1-aminocyclohexanecarboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1-aminocyclohexyl)penicillin" RELATED [ChemIDplus:]
synonym: "ciclacilina" RELATED INN [ChemIDplus:]
synonym: "Ultracillin" RELATED BRAND_NAME [DrugBank:]
synonym: "Cyclacillin" EXACT [KEGG COMPOUND:]
synonym: "Cyclapen-W" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Calthor" RELATED BRAND_NAME [DrugBank:]
synonym: "6-(1-aminocyclohexanecarboxamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "Vastcillin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ciclacilline" RELATED INN [ChemIDplus:]
synonym: "Wyvital" RELATED BRAND_NAME [DrugBank:]
synonym: "Bastcillin" RELATED BRAND_NAME [DrugBank:]
synonym: "Cyclapen" RELATED BRAND_NAME [DrugBank:]
synonym: "(2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6-(1-aminocyclohexylcarboxamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "ciclacillinum" RELATED INN [ChemIDplus:]
synonym: "ciclacillin" RELATED INN [KEGG DRUG:]
synonym: "Citosarin" RELATED BRAND_NAME [DrugBank:]
synonym: "Syngacillin" RELATED BRAND_NAME [DrugBank:]
synonym: "Vipicil" RELATED BRAND_NAME [DrugBank:]
synonym: "C15H23N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGBLNBBNRORJKI-WCABBAIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334

[Term]
id: CHEBI:51817
name: temocillin
def: "A penicillin that has formula C16H18N2O7S2." []
synonym: "(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "N-((2S,5R,6S)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid" RELATED [ChemIDplus:]
synonym: "temocillina" RELATED INN [ChemIDplus:]
synonym: "6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "temocillin" RELATED INN [ChemIDplus:]
synonym: "temocillinum" RELATED INN [ChemIDplus:]
synonym: "temocilline" RELATED INN [ChemIDplus:]
synonym: "C16H18N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52438

[Term]
id: CHEBI:2956
name: azlocillin
alt_id: CHEBI:63225
def: "A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae." []
synonym: "azlocilina" RELATED INN [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "azlocillinum" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "azlocillin" RELATED INN [KEGG DRUG:]
synonym: "azlocilline" RELATED INN [ChemIDplus:]
synonym: "C20H23N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51863

[Term]
id: CHEBI:3393
name: carbenicillin
def: "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side chain." []
synonym: "carbenicilline" RELATED INN [DrugBank:]
synonym: "alpha-phenyl(carboxymethylpenicillin)" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "carboxybenzylpenicillin" RELATED [DrugBank:]
synonym: "carbenicilina" RELATED INN [DrugBank:]
synonym: "alpha-carboxybenzylpencillin" RELATED [ChemIDplus:]
synonym: "CBPC" RELATED [ChEBI:]
synonym: "carbenicillinum" RELATED INN [DrugBank:]
synonym: "carbenicillin" RELATED INN [KEGG DRUG:]
synonym: "6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid" RELATED [ChemIDplus:]
synonym: "C17H18N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51897

[Term]
id: CHEBI:3414
name: carfecillin
def: "A penicillin that has formula C23H22N2O6S." []
synonym: "Carfecillin" EXACT [KEGG COMPOUND:]
synonym: "carbenicillin phenyl ester" RELATED [ChemIDplus:]
synonym: "6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansaeure" RELATED [ChemIDplus:]
synonym: "Carbenicillin phenyl" RELATED [KEGG COMPOUND:]
synonym: "carfecilline" RELATED INN [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carfecilina" RELATED INN [ChemIDplus:]
synonym: "carfecillinum" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C23H22N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZDASSHFKWDBBU-KVMCETHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51906

[Term]
id: CHEBI:55468
name: carbenicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of carbenicillin." []
synonym: "carbenicilloyl" RELATED [ChEBI:]
synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[carboxy(phenyl)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:7447
name: nafcillin
alt_id: CHEBI:44256
def: "A penicillin that has formula C21H22N2O5S." []
synonym: "(2-ethoxy-1-naphthyl)penicillin" RELATED [ChemIDplus:]
synonym: "nafcillin" RELATED INN [ChemIDplus:]
synonym: "naphcillin" RELATED [ChemIDplus:]
synonym: "6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:]
synonym: "nafcilline" RELATED INN [DrugBank:]
synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "nafcillinum" RELATED INN [DrugBank:]
synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-ethoxy-1-naphthalenyl)penicillin" RELATED [ChemIDplus:]
synonym: "nafcilina" RELATED INN [DrugBank:]
synonym: "C21H22N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51918

[Term]
id: CHEBI:52015
name: carindacillin
def: "A penicillin that has formula C26H26N2O6S." []
synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carindacilina" RELATED INN [ChemIDplus:]
synonym: "carindacilline" RELATED INN [ChemIDplus:]
synonym: "carindacillin" RELATED INN [KEGG DRUG:]
synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" RELATED [IUPAC:]
synonym: "carbenicillin indanyl" RELATED [ChemIDplus:]
synonym: "indanyl carbenicillin" RELATED [ChemIDplus:]
synonym: "carindacillinum" RELATED INN [ChemIDplus:]
synonym: "C26H26N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIRBAUWICKGBFE-MNRDOXJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52016

[Term]
id: CHEBI:4511
name: dicloxacillin
def: "A penicillin that has formula C19H17Cl2N3O5S." []
synonym: "dicloxacilina" RELATED INN [DrugBank:]
synonym: "dicloxacilline" RELATED INN [DrugBank:]
synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicloxacillinum" RELATED INN [DrugBank:]
synonym: "Dicloxacillin" EXACT [KEGG COMPOUND:]
synonym: "C19H17Cl2N3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52017

[Term]
id: CHEBI:5098
name: flucloxacillin
def: "A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side chain." []
synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "flucloxacillin" RELATED INN [KEGG DRUG:]
synonym: "Floxacillin" RELATED [KEGG COMPOUND:]
synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "flucloxacilina" RELATED [DrugBank:]
synonym: "Floxapen" RELATED BRAND_NAME [DrugBank:]
synonym: "Flucloxacillin" EXACT [KEGG COMPOUND:]
synonym: "flucloxacillinum" RELATED INN [DrugBank:]
synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin" RELATED [ChemIDplus:]
synonym: "flucloxacilline" RELATED INN [DrugBank:]
synonym: "C19H17ClFN3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52037

[Term]
id: CHEBI:59152
name: flucloxacilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of flucloxacillin." []
synonym: "flucloxacilloyl" RELATED [ChEBI:]
synonym: "(2R,4S)-2-[(R)-carbonyl({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21ClFN3O5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:61616
name: flucloxcillanyl group
def: "An organyl group formed by loss of OH from the carboxy group of  flucloxacillin." []
synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carbonyl group" RELATED [ChEBI:]
synonym: "flucloxcillanyl" RELATED [ChEBI:]
synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19ClFN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:5683
name: hetacillin
def: "A penicillin that has formula C19H23N3O4S." []
synonym: "hetacillin" RELATED INN [ChemIDplus:]
synonym: "hetacilline" RELATED INN [ChemIDplus:]
synonym: "hetacilina" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hetacillinum" RELATED INN [ChemIDplus:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid" RELATED [ChEBI:]
synonym: "Hetacillin" EXACT [KEGG COMPOUND:]
synonym: "C19H23N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52059

[Term]
id: CHEBI:52060
name: metampicillin
def: "A penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side group." []
synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanic acid" RELATED [ChEBI:]
synonym: "metampicillin" RELATED INN [KEGG DRUG:]
synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZECHKJQHUVANE-MCYUEQNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52062

[Term]
id: CHEBI:6827
name: methicillin
def: "A penicillin compound having a (6R)-2,6-dimethoxybenzamido substituent." []
synonym: "meticillin" RELATED INN [ChemIDplus:]
synonym: "Methicillin" EXACT [KEGG COMPOUND:]
synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-(2,6-dimethoxybenzamido)penicillanic acid" RELATED [ChEBI:]
synonym: "meticillinum" RELATED INN [ChemIDplus:]
synonym: "meticilline" RELATED INN [ChemIDplus:]
synonym: "meticilina" RELATED INN [ChemIDplus:]
synonym: "C17H20N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52064

[Term]
id: CHEBI:6919
name: mezlocillin
def: "A penicillin that has formula C21H25N5O8S2." []
synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "mezlocillinum" RELATED INN [ChemIDplus:]
synonym: "Mezlocillin" EXACT [KEGG COMPOUND:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid" RELATED [ChEBI:]
synonym: "mezlocilline" RELATED INN [ChemIDplus:]
synonym: "Mezlin" RELATED [KEGG COMPOUND:]
synonym: "mezlocillin" RELATED INN [KEGG DRUG:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mezlocilina" RELATED INN [ChemIDplus:]
synonym: "C21H25N5O8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52066

[Term]
id: CHEBI:52427
name: phenethicillin
def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group." []
synonym: "Pheneticillinum" RELATED INN [ChemIDplus:]
synonym: "Pheneticillin" RELATED [ChemIDplus:]
synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pheneticilline" RELATED INN [ChemIDplus:]
synonym: "Feneticilina" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NONJJLVGHLVQQM-JHXYUMNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52428

[Term]
id: CHEBI:58982
name: phenethicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenethicillin" []
synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenoxypropanoyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenethicilloyl" RELATED [ChEBI:]
synonym: "PNO" RELATED [ChEBI:]
synonym: "C17H21N2O5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:8232
name: piperacillin
alt_id: CHEBI:475140
alt_id: CHEBI:472443
alt_id: CHEBI:505944
def: "A penicillin that has formula C23H27N5O7S." []
synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperacillin" EXACT [KEGG COMPOUND:]
synonym: "Piperacillin anhydrous" RELATED [KEGG COMPOUND:]
synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "piperacillin" RELATED INN [KEGG DRUG:]
synonym: "C23H27N5O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52433

[Term]
id: CHEBI:52429
name: propicillin
def: "A penicillin that has formula C18H22N2O5S." []
synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "propicilline" RELATED [ChemIDplus:]
synonym: "propicillinum" RELATED INN [ChEBI:]
synonym: "propicillin" RELATED INN [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "propicilina" RELATED INN [ChemIDplus:]
synonym: "C18H22N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOCWPKXKMNXINF-XQERAMJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52435

[Term]
id: CHEBI:9322
name: sulbenicillin
def: "A penicillin antibiotic." []
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulbenicillin" EXACT [KEGG COMPOUND:]
synonym: "sulbenicillinum" RELATED INN [ChemIDplus:]
synonym: "sulbenicilline" RELATED INN [ChemIDplus:]
synonym: "sulbenicilina" RELATED INN [ChemIDplus:]
synonym: "SBPC" RELATED [ChEBI:]
synonym: "sulbenicillin" RELATED INN [KEGG DRUG:]
synonym: "C16H18N2O7S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JETQIUPBHQNHNZ-OAYJICASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52436

[Term]
id: CHEBI:55459
name: sulbenicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of sulbenicillin." []
synonym: "SBPO" RELATED [ChEBI:]
synonym: "sulbenicilloyl" RELATED [ChEBI:]
synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[phenyl(sulfo)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N2O7S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:63221
name: N-benzoylampicillin
def: "A penicillin that is the N-benzoyl derivative of ampicillin." []
synonym: "(2S,5R,6R)-6-{[(2R)-2-(benzoylamino)-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "benzoylampicillin" RELATED [ChEBI:]
synonym: "6beta-[(2R)-2-(benzamido)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N3O5S/c1-23(2)17(22(30)31)26-20(29)16(21(26)32-23)25-19(28)15(13-9-5-3-6-10-13)24-18(27)14-11-7-4-8-12-14/h3-12,15-17,21H,1-2H3,(H,24,27)(H,25,28)(H,30,31)/t15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJJYKZWBRYMST-PZTGFMGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17334

[Term]
id: CHEBI:18208
name: benzylpenicillin
alt_id: CHEBI:7962
alt_id: CHEBI:14743
alt_id: CHEBI:25866
alt_id: CHEBI:45073
def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." []
synonym: "bencilpenicilina" RELATED INN [ChemIDplus:]
synonym: "benzylpenicilline" RELATED INN [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI:]
synonym: "PG" RELATED [ChEBI:]
synonym: "benzylpenicillin" RELATED INN [KEGG DRUG:]
synonym: "benzylpenicillinic acid" RELATED [ChemIDplus:]
synonym: "benzylpenicillinum" RELATED INN [ChemIDplus:]
synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus:]
synonym: "free penicillin II" RELATED [ChemIDplus:]
synonym: "Benzylpenicillin" EXACT [KEGG COMPOUND:]
synonym: "Penicillin G" RELATED [KEGG COMPOUND:]
synonym: "PENICILLIN G" RELATED [PDBeChem:]
synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51354
is_a: CHEBI:17334

[Term]
id: CHEBI:53600
name: benzylpenicillanyl group
def: "The acyl group formed from benzylpenicillin." []
synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BPO" RELATED [ChEBI:]
synonym: "C16H17N2O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53702
name: benzylpenicilloyl group
def: "An organyl group formed from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin." []
synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(phenylacetyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BPO" RELATED [ChEBI:]
synonym: "penicilloyl G" RELATED [ChEBI:]
synonym: "benzylpenicilloyl" RELATED [ChEBI:]
synonym: "C17H22N2O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:18203
name: penicillin N
alt_id: CHEBI:25867
alt_id: CHEBI:7964
alt_id: CHEBI:14744
def: "A penicillin that has formula C14H21N3O6S." []
synonym: "6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephalosporin N" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "adicillin" RELATED [ChemIDplus:]
synonym: "Penicillin N" EXACT [KEGG COMPOUND:]
synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-GPUHXXMPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58408
is_a: CHEBI:17334

[Term]
id: CHEBI:27446
name: phenoxymethylpenicillin
alt_id: CHEBI:7966
alt_id: CHEBI:44947
alt_id: CHEBI:25868
def: "A penicillin compound having a 6beta-(phenoxyacetyl)amino side chain." []
synonym: "penicillin phenoxymethyl" RELATED [ChemIDplus:]
synonym: "Oracillin" RELATED [ChemIDplus:]
synonym: "PV" RELATED [ChEBI:]
synonym: "3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-phenoxyacetamidopenicillanic acid" RELATED [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "Fenospen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenoxymethylenepenicillinic acid" RELATED [ChemIDplus:]
synonym: "V-Cillin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "phenoxymethylpenicillin" RELATED INN [KEGG DRUG:]
synonym: "fenoximetilpenicilina" RELATED INN [ChemIDplus:]
synonym: "phenoxymethylpenicilline" RELATED INN [ChemIDplus:]
synonym: "phenoxomethylpenicillin" RELATED [ChEBI:]
synonym: "phenoxymethylpenicillinum" RELATED INN [ChemIDplus:]
synonym: "Penicillin V" RELATED [KEGG COMPOUND:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [PDBeChem:]
synonym: "(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:51355
is_a: CHEBI:17334

[Term]
id: CHEBI:53703
name: phenoxymethylpenicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenoxymethylpenicillin." []
synonym: "PVO" RELATED [ChEBI:]
synonym: "phenoxymethylpenicilloyl" RELATED [ChEBI:]
synonym: "phenoxomethylpenicilloyl" RELATED [ChEBI:]
synonym: "penicilloyl V" RELATED [ChEBI:]
synonym: "(2R,4S)-2-{(R)-carbonyl[(phenoxyacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O6S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53706
name: phenoxymethylpenicillanyl group
def: "The acyl group formed from phenoxymethylpenicillin." []
synonym: "PVA" RELATED [ChEBI:]
synonym: "phenoxomethylpenicillanyl" RELATED [ChEBI:]
synonym: "phenoxymethylpenicillanyl" RELATED [ChEBI:]
synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:55441
name: 6-aminopenicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-aminopenicillanic acid." []
synonym: "(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-aminopenicilloyl" RELATED [ChEBI:]
synonym: "C8H13N2O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:59004
name: 6-formamidopenicillanic acid
def: "The N-formyl derivative of 6-aminopenicillanic acid." []
synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDQGTDMBVJCTBN-JCGDXUMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25865
relationship: is_conjugate_acid_of CHEBI:59005

[Term]
id: CHEBI:37806
name: penicillanic acid
def: "A penam that consits of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration." []
synonym: "2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:]
synonym: "penicillanic acid" EXACT [ChemIDplus:]
synonym: "C8H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBKMMJSQKNKNEV-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25865

[Term]
id: CHEBI:141059
name: (S)-2,5,5-trimethylthiazolidine-4-carboxylic acid
def: "A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid." []
synonym: "(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid" RELATED [ChEMBL:]
synonym: "(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQQSPQRNCBFBSG-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35622
is_a: CHEBI:25384

[Term]
id: CHEBI:51212
name: penicillanic acid ester
synonym: "penicillanic acid ester" EXACT [ChEBI:]
is_a: CHEBI:35992

[Term]
id: CHEBI:9321
name: sulbactam
synonym: "sulbactam" RELATED INN [ChemIDplus:]
synonym: "penicillanic acid sulfone" RELATED [ChEBI:]
synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide" RELATED [ChemIDplus:]
synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide" RELATED [IUPAC:]
synonym: "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "penicillanic acid 1,1-dioxide" RELATED [ChEBI:]
synonym: "sulbactamum" RELATED INN [ChemIDplus:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKENQMMABCRJMK-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25865

[Term]
id: CHEBI:36685
name: chlorocarboxylic acid
def: "A carboxylic acid containing at least one chloro group." []
synonym: "chlorocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:33575

[Term]
id: CHEBI:23134
name: chlorobenzoic acid
synonym: "chlorobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:36685

[Term]
id: CHEBI:30748
name: 2,4-dichlorobenzoic acid
alt_id: CHEBI:907
alt_id: CHEBI:19340
def: "A chlorobenzoic acid that has formula C7H4Cl2O2." []
synonym: "2,4-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATCRIUVQKHMXSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23134
relationship: is_conjugate_acid_of CHEBI:28995

[Term]
id: CHEBI:15470
name: 2,4-dichlorobenzoyl-CoA
alt_id: CHEBI:19349
alt_id: CHEBI:908
alt_id: CHEBI:11439
def: "An aroyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group." []
synonym: "2,4-dichlorobenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dichlorobenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H38Cl2N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBVYUVNTXZVQRL-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57329
is_a: CHEBI:61940

[Term]
id: CHEBI:47426
name: furosemide
alt_id: CHEBI:5198
alt_id: CHEBI:47425
def: "A chlorobenzoic acid that has formula C12H11ClN2O5S." []
synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:]
synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:]
synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" RELATED [ChemIDplus:]
synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lasix (TN)" RELATED [KEGG DRUG:]
synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" RELATED [ChemIDplus:]
synonym: "Frusemide" RELATED [KEGG DRUG:]
synonym: "Furosemide" EXACT [KEGG DRUG:]
synonym: "C12H11ClN2O5S" RELATED FORMULA [KEGG DRUG:]
synonym: "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:23134
is_a: CHEBI:24129

[Term]
id: CHEBI:48623
name: 2,6-dichlorobenzoic acid
def: "A chlorobenzoic acid that has formula C7H4Cl2O2." []
synonym: "2,6-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23134
relationship: is_conjugate_acid_of CHEBI:48624

[Term]
id: CHEBI:51967
name: monochlorobenzoic acid
synonym: "chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23134

[Term]
id: CHEBI:30747
name: 4-chlorobenzoic acid
alt_id: CHEBI:20334
alt_id: CHEBI:1803
alt_id: CHEBI:49369
def: "A monochlorobenzoic acid that has formula C7H5ClO2." []
synonym: "4-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-chlorbenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Chlorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-CHLORO-BENZOIC ACID" RELATED [PDBeChem:]
synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51967
relationship: is_conjugate_acid_of CHEBI:17861

[Term]
id: CHEBI:15498
name: 4-chlorobenzoyl-CoA
alt_id: CHEBI:1804
alt_id: CHEBI:11974
alt_id: CHEBI:20335
def: "A chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid" []
synonym: "Coenzyme A, S-(4-chlorobenzoate)" RELATED [ChemIDplus:]
synonym: "4-Chlorobenzoyl coenzyme A" RELATED [ChemIDplus:]
synonym: "4-Cba-coa" RELATED [ChemIDplus:]
synonym: "4-Chlorobenzoyl coa" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Chlorobenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H39ClN7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEPSOKCZMQPCBI-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57354
is_a: CHEBI:23136

[Term]
id: CHEBI:60716
name: 4-chlorobenzoyl chloride
def: "An acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position." []
synonym: "para-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "4-chlorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "C7H4Cl2O" RELATED FORMULA [ChEBI:]
synonym: "ClC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKIDDEGICSMIJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:49410
name: 3-chlorobenzoic acid
alt_id: CHEBI:19985
alt_id: CHEBI:49408
def: "A monochlorobenzoic acid that has formula C7H5ClO2." []
synonym: "3-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51967
relationship: is_conjugate_acid_of CHEBI:19984

[Term]
id: CHEBI:30793
name: 2-chlorobenzoic acid
alt_id: CHEBI:1043
alt_id: CHEBI:19506
def: "A monochlorobenzoic acid having the chloro group at the 4-position." []
synonym: "o-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Chlorobenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:]
synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28303
is_a: CHEBI:51967

[Term]
id: CHEBI:60719
name: 2-chlorobenzoyl chloride
def: "An acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position." []
synonym: "o-Chlorobenzoyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "C7H4Cl2O" RELATED FORMULA [ChEBI:]
synonym: "ClC(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIKNECPXCLUHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:420128
name: 5-chlorosalicylic acid
def: "A benzoic acid derivative with hydroxy- and chloro substituents at the 2- and 5-positions repectively." []
synonym: "5 CSA" RELATED [NIST Chemistry WebBook:]
synonym: "5-Chloro-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "5-chloro-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-5-chlorobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(Cl)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23134
relationship: is_conjugate_acid_of CHEBI:59131
is_a: CHEBI:25389

[Term]
id: CHEBI:19982
name: 3-chloroacrylic acid
alt_id: CHEBI:62082
def: "A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 4 is substituted by chlorine." []
synonym: "3-chloroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloroacrylic acids" RELATED [ChEBI:]
synonym: "3-chloro-2-propenoic acids" RELATED [ChEBI:]
synonym: "C3H3ClO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CCl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHMUCYJKZUZMNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36685
relationship: is_conjugate_acid_of CHEBI:62074
is_a: CHEBI:25384

[Term]
id: CHEBI:27397
name: cis-3-Chloroacrylic acid
alt_id: CHEBI:10474
alt_id: CHEBI:23290
is_a: CHEBI:19982

[Term]
id: CHEBI:28404
name: trans-3-Chloroacrylic acid
alt_id: CHEBI:10711
alt_id: CHEBI:27053
is_a: CHEBI:19982

[Term]
id: CHEBI:38408
name: chloromuconic acid
is_a: CHEBI:36685

[Term]
id: CHEBI:38422
name: dichloromuconic acid
synonym: "dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38408

[Term]
id: CHEBI:38409
name: 2,4-dichloromuconic acid
def: "A dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38422

[Term]
id: CHEBI:17365
name: 2,4-dichloro-cis,cis-muconic acid
alt_id: CHEBI:906
alt_id: CHEBI:19346
def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "2,4-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-DXLKSGPOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11438
is_a: CHEBI:38409

[Term]
id: CHEBI:38410
name: 2,4-dichloro-trans,trans-muconic acid
def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "(2Z,4Z)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z,4Z)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-QEFWFIIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38409

[Term]
id: CHEBI:38421
name: 2,5-dichloromuconic acid
def: "A dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38422

[Term]
id: CHEBI:28558
name: 2,5-dichloro-cis,cis-muconic acid
alt_id: CHEBI:931
def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\Cl)=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38421

[Term]
id: CHEBI:38423
name: 2,5-dichloro-trans,trans-muconic acid
def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." []
synonym: "(2Z,4Z)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38421

[Term]
id: CHEBI:38429
name: monochloromuconic acid
synonym: "chloromuconic acid" RELATED [ChemIDplus:]
synonym: "chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38408

[Term]
id: CHEBI:38428
name: 3-chloromuconic acid
def: "A monochloromuconic acid that has formula C6H5ClO4." []
synonym: "3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38429

[Term]
id: CHEBI:1472
name: 3-chloro-cis,cis-muconic acid
def: "A 3-chloromuconic acid that has formula C6H5ClO4." []
synonym: "3-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "(E,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17589
is_a: CHEBI:38428

[Term]
id: CHEBI:38432
name: (E,E)-3-chloromuconic acid
def: "A 3-chloromuconic acid that has formula C6H5ClO4." []
synonym: "(2E,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-MVJNYCIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38428

[Term]
id: CHEBI:38433
name: 3-chloro-trans,trans-muconic acid
def: "A 3-chloromuconic acid that has formula C6H5ClO4." []
synonym: "(2Z,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-XLFBNKDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38428

[Term]
id: CHEBI:38435
name: (Z,Z)-3-chloromuconic acid
def: "A 3-chloromuconic acid that has formula C6H5ClO4." []
synonym: "3-chloro-cis-muconic acid" RELATED [ChemIDplus:]
synonym: "(Z,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-LOKDLIDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38428

[Term]
id: CHEBI:38434
name: 2-chloromuconic acid
def: "A monochloromuconic acid that has formula C6H5ClO4." []
synonym: "2-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "2-chloromuconic acid" EXACT [ChemIDplus:]
synonym: "2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38429

[Term]
id: CHEBI:27895
name: 2-chloro-cis,cis-muconic acid
alt_id: CHEBI:1042
def: "A 2-chloromuconic acid that has formula C6H5ClO4." []
synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-HSFFGMMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38434
relationship: is_conjugate_acid_of CHEBI:19504

[Term]
id: CHEBI:38437
name: tetrachloromuconic acid
def: "A chloromuconic acid that has formula C6H2Cl4O4." []
synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38408
relationship: is_conjugate_acid_of CHEBI:38442

[Term]
id: CHEBI:26887
name: tetrachloro-cis,cis-muconic acid
def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." []
synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38437
relationship: is_conjugate_acid_of CHEBI:38441

[Term]
id: CHEBI:38447
name: tetrachloro-trans,trans-muconic acid
def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." []
synonym: "(E,E)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "(2E,4E)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C(Cl)\\C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38437

[Term]
id: CHEBI:38448
name: trichloromuconic acid
synonym: "trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloro-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "C6H3Cl3O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38408

[Term]
id: CHEBI:31069
name: 2,3,5-trichloro-cis,cis-muconic acid
def: "A trichloromuconic acid that has formula C6H3Cl3O4." []
synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3Cl3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:38427
is_a: CHEBI:38448

[Term]
id: CHEBI:39413
name: 4,4'-dichlorobenzilic acid
def: "A chlorocarboxylic acid that has formula C14H10Cl2O3." []
synonym: "bis(4-chlorophenyl)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10Cl2O3" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXFMMUDXRIMBHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36685

[Term]
id: CHEBI:39411
name: chloropropylate
def: "An organochlorine acaricide that has formula C17H16Cl2O3." []
synonym: "Isopropyl 4,4'-dichlorobenzilate" RELATED [ChemIDplus:]
synonym: "propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate" RELATED [NIST Chemistry WebBook:]
synonym: "C17H16Cl2O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXGUBXVWZBFQGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657

[Term]
id: CHEBI:53429
name: poly(methacrylic acid) macromolecule
def: "An acrylic macromolecule, composed of repeating 2-methylpropanoic acid units." []
synonym: "poly(1-carboxy-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(methacrylic acid)" RELATED [ChEBI:]
synonym: "PMAA" RELATED [SUBMITTER:]
synonym: "Methacrylic acid homopolymer" RELATED [ChemIDplus:]
synonym: "polymethacrylic acid" RELATED [SUBMITTER:]
synonym: "poly(methacrylic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:33575
is_a: CHEBI:37997

[Term]
id: CHEBI:60759
name: poly(methacrylic acid) polymer
def: "An acrylic polymer, composed of poly(methacrylic acid) macromolecules." []
synonym: "PMMA" RELATED [ChEBI:]
synonym: "polymethacrylic acid" RELATED [ChEBI:]
synonym: "Methacrylic acid homopolymer" RELATED [ChEBI:]
synonym: "poly(methacrylic acid)" RELATED [ChEBI:]
is_a: CHEBI:60746
is_a: CHEBI:60029

[Term]
id: CHEBI:59213
name: cefpiramide
def: "A third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity." []
synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefpiramido" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefpiramidum" RELATED INN [ChemIDplus:]
synonym: "cefpiramide" RELATED INN [ChemIDplus:]
synonym: "C25H24N8O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:33575
relationship: is_conjugate_acid_of CHEBI:59214

[Term]
id: CHEBI:59343
name: cefditoren
def: "A broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections." []
synonym: "cefditoren" RELATED INN [ChemIDplus:]
synonym: "7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N6O5S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMIPKYQIOVAHOP-YLGJWRNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:33575

[Term]
id: CHEBI:560555
name: cefditoren pivoxil
alt_id: CHEBI:606444
alt_id: CHEBI:31367
def: "The pivaloyloxymethyl ester prodrug of cefditoren." []
synonym: "pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [ChEBI:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefditoren pivaloyloxymethyl ester" RELATED [ChemIDplus:]
synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefditoren pivoxil" EXACT [KEGG COMPOUND:]
synonym: "C25H28N6O7S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFZFFLVORLEPPO-UVYJNCLZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:59359
name: hexacarboxylic acid
is_a: CHEBI:33575

[Term]
id: CHEBI:41089
name: mellitic acid
def: "A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent." []
synonym: "Hexacarboxybenzene" RELATED [ChemIDplus:]
synonym: "benzene-1,2,3,4,5,6-hexacarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzene hexacarboxylic acid" RELATED [ChEBI:]
synonym: "1,2,3,4,5,6-Benzenehexacarboxylic acid" RELATED [ChemIDplus:]
synonym: "Mellic acid" RELATED [ChemIDplus:]
synonym: "Benzenehexacarboxylic acid" RELATED [ChemIDplus:]
synonym: "C12H6O12" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59227
is_a: CHEBI:59359

[Term]
id: CHEBI:3504
name: cefpodoxime
alt_id: CHEBI:606443
def: "A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis." []
synonym: "cefpodoxima" RELATED INN [ChemIDplus:]
synonym: "cefpodoxime" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefpodoximum" RELATED INN [ChemIDplus:]
synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:33575

[Term]
id: CHEBI:3505
name: cefpodoxime proxetil
def: "The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis." []
synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(RS)-1-((isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:]
synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:]
synonym: "C21H27N5O9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTINZAODLRIQIX-FBXRGJNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:23066
is_a: CHEBI:33575

[Term]
id: CHEBI:126598
name: cinalukast
def: "2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma." []
synonym: "3'-((E)-2-(4-cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid" RELATED [ChemIDplus:]
synonym: "cinalukast" RELATED INN [ChemIDplus:]
synonym: "4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCC(CC)(CC(=O)Nc1cccc(\\C=C\\c2nc(cs2)C2CCC2)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZMKNPGKXJAIDV-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:33575

[Term]
id: CHEBI:143310
name: 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid
synonym: "CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILSCWPMGTDPATI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33575
is_a: CHEBI:32863
is_a: CHEBI:23981

[Term]
id: CHEBI:4856
name: esmolol
alt_id: CHEBI:143354
def: "Methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenoic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used as the hydrochloride salt in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery." []
synonym: "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate" RELATED [ChEBI:]
synonym: "(+-)-esmolol" RELATED [ChemIDplus:]
synonym: "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate" RELATED [ChEBI:]
synonym: "Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate" RELATED [ChemIDplus:]
synonym: "esmolol" RELATED INN [ChemIDplus:]
synonym: "Esmolol" EXACT [KEGG COMPOUND:]
synonym: "3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester" RELATED [ChEMBL:]
synonym: "ESMOLOL" EXACT [ChEMBL:]
synonym: "C16H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:23981
is_a: CHEBI:32863

[Term]
id: CHEBI:60074
name: (R)-esmolol
def: "The (R)-enantiomer of esmolol." []
synonym: "esmolol" RELATED INN [ChEBI:]
synonym: "methyl 3-(4-{[(2R)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25NO4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQNDDEOPVVGCPG-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4856

[Term]
id: CHEBI:60075
name: (S)-esmolol
def: "The (S)-enantiomer of esmolol." []
synonym: "esmolol" RELATED INN [ChEBI:]
synonym: "methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25NO4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQNDDEOPVVGCPG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4856

[Term]
id: CHEBI:7969
name: penillic acid
def: "An acid degradation product of a penicillin, produced by cleavage of the 1,7 bond, forming penicilloic acid; and formation of a bond between the exocyclic carbonyl carbon and N-1 with the elimination of water from these two positions and the exocyclic NH." []
synonym: "PNI" RELATED [ChEBI:]
synonym: "penillic acids" RELATED [ChEBI:]
synonym: "Penillic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H11N2O4SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C12SC(C)(C)[C@@H](N1C([*])=NC2C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33575
is_a: CHEBI:48909
is_a: CHEBI:35692

[Term]
id: CHEBI:60219
name: benzylpenillic acid
def: "A penillic acid having a benzyl substituent at the 5-position." []
synonym: "penillic acid" RELATED [ChEBI:]
synonym: "(3S)-5-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)/t11?,12-,13?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSPRNQOVLYLHSA-CPCZMJQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7969

[Term]
id: CHEBI:127780
name: phosphonoformic acid
alt_id: CHEBI:45085
alt_id: CHEBI:8158
def: "Phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." []
synonym: "dihydroxyphosphanecarboxylic acid oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "FOSCARNET" RELATED [ChEMBL:]
synonym: "phosphonomethanoic acid" RELATED [ChEBI:]
synonym: "foscarnet" RELATED [ChEMBL:]
synonym: "carboxyphosphonic acid" RELATED [ChemIDplus:]
synonym: "PHOSPHONOFORMIC ACID" EXACT [PDBeChem:]
synonym: "dihydroxyphosphanecarboxylic acid oxide" RELATED [PDBeChem:]
synonym: "Foscarmet" RELATED [KEGG COMPOUND:]
synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60268
is_a: CHEBI:26069
is_a: CHEBI:33575

[Term]
id: CHEBI:417636
name: 4-\{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl\}-thiazol-2-yl-ammonium
is_a: CHEBI:23066
is_a: CHEBI:33575

[Term]
id: CHEBI:34648
name: clofibric acid
def: "A carboxylic acid that has formula C10H11ClO3." []
synonym: "Clofibric acid" EXACT [KEGG COMPOUND:]
synonym: "acidum clofibricum" RELATED INN [ChemIDplus:]
synonym: "Clofibrate free acid" RELATED [ChemIDplus:]
synonym: "2-(4-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "alpha-(p-chlorophenoxy)isobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "acido clofibrico" RELATED INN [ChemIDplus:]
synonym: "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PCIB" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorofibrinic acid" RELATED [ChemIDplus:]
synonym: "Chlorophibrinic acid" RELATED [ChemIDplus:]
synonym: "Clofibrinsaeure" RELATED [ChemIDplus:]
synonym: "4-CPIB" RELATED [NIST Chemistry WebBook:]
synonym: "2-(4-chlorophenoxy)-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide clofibrique" RELATED INN [ChemIDplus:]
synonym: "2-(p-Chlorophenoxy)isobutyric acid" RELATED [ChemIDplus:]
synonym: "PCPIB" RELATED [NIST Chemistry WebBook:]
synonym: "Acide (p-chlorophenoxy)-2 methyl-2 propionique" RELATED [ChemIDplus:]
synonym: "Chlorfibrinic acid" RELATED [ChemIDplus:]
synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "clofibric acid" RELATED INN [ChemIDplus:]
synonym: "CPIB" RELATED [NIST Chemistry WebBook:]
synonym: "C10H11ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(Oc1ccc(Cl)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXCGAZHTZHNUAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:3750
name: clofibrate
def: "A propanoate ester that has formula C12H15ClO3." []
synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "Ethyl chlorophenoxyisobutyrate" RELATED [ChemIDplus:]
synonym: "clofibrate" RELATED INN [ChemIDplus:]
synonym: "clofibrato" RELATED INN [ChemIDplus:]
synonym: "Ethyl 2-(p-chlorophenoxy)isobutyrate" RELATED [ChemIDplus:]
synonym: "Atromid-S" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ELPI" RELATED BRAND_NAME [DrugBank:]
synonym: "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "EPIB" RELATED [DrugBank:]
synonym: "Liprin" RELATED [ChemIDplus:]
synonym: "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "clofibratum" RELATED INN [ChemIDplus:]
synonym: "Clofibrate" EXACT [KEGG COMPOUND:]
synonym: "Lipofacton" RELATED BRAND_NAME [DrugBank:]
synonym: "Ethyl clofibrate" RELATED [ChemIDplus:]
synonym: "alpha-p-Chlorophenoxyisobutyryl ethyl ester" RELATED [ChemIDplus:]
synonym: "C12H15ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36243

[Term]
id: CHEBI:33709
name: amino acid
alt_id: CHEBI:13815
alt_id: CHEBI:22477
def: "A carboxylic acid containing one or more amino groups." []
synonym: "amino acids" RELATED [ChEBI:]
synonym: "Aminokarbonsaeure" RELATED [ChEBI:]
synonym: "Aminocarbonsaeure" RELATED [ChEBI:]
synonym: "Aminosaeure" RELATED [ChEBI:]
is_a: CHEBI:50047
is_a: CHEBI:33575

[Term]
id: CHEBI:33708
name: amino-acid residue
def: "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue." []
synonym: "amino acid residue" RELATED [ChEBI:]
synonym: "amino-acid residues" RELATED [JCBN:]
synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33247

[Term]
id: CHEBI:33710
name: alpha-amino-acid residue
synonym: "alpha-amino-acid residues" RELATED [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:33700
name: canonical amino-acid residue
synonym: "standard amino-acid residues" RELATED [ChEBI:]
synonym: "standard amino acid residues" RELATED [ChEBI:]
synonym: "common amino acid residues" RELATED [ChEBI:]
synonym: "canonical amino-acid residues" RELATED [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:46217
name: L-alanine residue
alt_id: CHEBI:29948
alt_id: CHEBI:46213
alt_id: CHEBI:40686
alt_id: CHEBI:46434
synonym: "ALANINE" RELATED [PDBeChem:]
synonym: "A" RELATED [JCBN:]
synonym: "L-alanyl" RELATED [ChEBI:]
synonym: "L-alanine residue" EXACT [JCBN:]
synonym: "Ala" RELATED [JCBN:]
synonym: "L-alanine" RELATED [RESID:]
synonym: "-Ala-" RELATED [JCBN:]
synonym: "C3H5NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32441

[Term]
id: CHEBI:29958
name: L-aspartic acid residue
synonym: "L-aspartic acid" RELATED [RESID:]
synonym: "D" RELATED [JCBN:]
synonym: "-Asp-" RELATED [JCBN:]
synonym: "L-aspartic residue" RELATED [JCBN:]
synonym: "Asp" RELATED [JCBN:]
synonym: "L-aspartic acid residue" EXACT [JCBN:]
synonym: "L-aspartyl" RELATED [ChEBI:]
synonym: "C4H5NO3" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
relationship: is_conjugate_acid_of CHEBI:29961
is_a: CHEBI:32470

[Term]
id: CHEBI:24490
name: hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium
is_a: CHEBI:25359

[Term]
id: CHEBI:24489
name: hemediol-L-aspartate ester-L-glutamate ester
is_a: CHEBI:25359

[Term]
id: CHEBI:29972
name: L-glutamic acid residue
synonym: "L-glutamic acid residue" EXACT [JCBN:]
synonym: "Glu" RELATED [JCBN:]
synonym: "L-glutamic residue" RELATED [JCBN:]
synonym: "L-glutamyl" RELATED [ChEBI:]
synonym: "E" RELATED [JCBN:]
synonym: "-Glu-" RELATED [ChEBI:]
synonym: "L-glutamic acid" RELATED [RESID:]
synonym: "C5H7NO3" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32483
relationship: is_conjugate_acid_of CHEBI:29973

[Term]
id: CHEBI:29997
name: L-phenylalanine residue
synonym: "L-phenylalanyl" RELATED [ChEBI:]
synonym: "L-phenylalanine" RELATED [RESID:]
synonym: "F" RELATED [JCBN:]
synonym: "L-phenylalanine residue" EXACT [JCBN:]
synonym: "Phe" RELATED [JCBN:]
synonym: "-Phe-" RELATED [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32503

[Term]
id: CHEBI:29947
name: glycine residue
alt_id: CHEBI:42772
alt_id: CHEBI:13347
alt_id: CHEBI:29946
synonym: "-HN-CH2-CO-" RELATED [IUPAC:]
synonym: "Gly" RELATED [UniProt:]
synonym: "glycine" RELATED [RESID:]
synonym: "glycyl" RELATED [ChEBI:]
synonym: "-Gly-" RELATED [JCBN:]
synonym: "glycine residue" EXACT [JCBN:]
synonym: "G" RELATED [JCBN:]
synonym: "C2H3NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700

[Term]
id: CHEBI:29979
name: L-histidine residue
synonym: "L-histidine residue" EXACT [JCBN:]
synonym: "L-histidine base residue" RELATED [JCBN:]
synonym: "L-histidine" RELATED [RESID:]
synonym: "His" RELATED [JCBN:]
synonym: "-His-" RELATED [JCBN:]
synonym: "L-histidyl" RELATED [ChEBI:]
synonym: "H" RELATED [JCBN:]
synonym: "C6H7N3O" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32535
relationship: is_conjugate_base_of CHEBI:29982

[Term]
id: CHEBI:30009
name: L-isoleucine residue
synonym: "L-isoleucine residue" EXACT [JCBN:]
synonym: "Ile" RELATED [JCBN:]
synonym: "I" RELATED [JCBN:]
synonym: "-Ile-" RELATED [JCBN:]
synonym: "L-isoleucyl" RELATED [ChEBI:]
synonym: "L-isoleucine" RELATED [RESID:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32615

[Term]
id: CHEBI:29967
name: L-lysine residue
synonym: "L-lysine base residue" RELATED [JCBN:]
synonym: "Lys" RELATED [JCBN:]
synonym: "L-lysyl" RELATED [ChEBI:]
synonym: "L-lysine residue" EXACT [JCBN:]
synonym: "K" RELATED [JCBN:]
synonym: "-Lys-" RELATED [JCBN:]
synonym: "L-lysine" RELATED [RESID:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:32568
relationship: is_conjugate_base_of CHEBI:29969

[Term]
id: CHEBI:14919
name: N(6)-lipoyl-L-lysine residue
synonym: "[protein]-N(6)-(lipoyl)lysine" RELATED [UniProt:]
synonym: "C14H24N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:57280

[Term]
id: CHEBI:50746
name: N(6)-dihydrolipoyl-L-lysine residue
alt_id: CHEBI:14918
alt_id: CHEBI:14951
synonym: "[protein]-N(6)-(dihydrolipoyl)lysine" RELATED [UniProt:]
synonym: "C14H26N2O2S2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58839
is_a: CHEBI:33710

[Term]
id: CHEBI:14949
name: N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue
synonym: "[protein]-S(8)-aminomethyldihydrolipoyllysine" RELATED [UniProt:]
synonym: "C15H29N3O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:57281

[Term]
id: CHEBI:59043
name: PAL
def: "An oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier." []
synonym: "(12S,18S,21S,30S,33S,36S,39S)-15,21,30,36-tetrakis(4-aminobutyl)-12,39-bis{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-18,33-bis{4-[(5-carboxypentanoyl)amino]butyl}-6,14,17,20,23,28,31,34,37,45-decaoxo-7-oxa-13,16,19,22,29,32,35,38,44-nonaazapentacontane-1,50-dioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2),N(2)'-(1,6-dioxohexane-1,6-diyl)bis[L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysine]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C90H161N19O27" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C90H161N19O27/c91-51-21-11-31-61(81(124)102-65(35-17-27-57-97-71(110)41-3-6-46-76(115)116)85(128)104-63(33-13-23-53-93)83(126)106-67(87(130)108-69(89(132)133)39-15-25-55-95)37-19-29-59-99-73(112)43-5-8-48-78(119)120)100-74(113)44-1-2-45-75(114)101-62(32-12-22-52-92)82(125)103-66(36-18-28-58-98-72(111)42-4-7-47-77(117)118)86(129)105-64(34-14-24-54-94)84(127)107-68(88(131)109-70(90(134)135)40-16-26-56-96)38-20-30-60-136-80(123)50-10-9-49-79(121)122/h61-70H,1-60,91-96H2,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,124)(H,103,125)(H,104,128)(H,105,129)(H,106,126)(H,107,127)(H,108,130)(H,109,131)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,132,133)(H,134,135)/t61-,62-,63-,64?,65-,66-,67-,68-,69-,70-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSOHHINCLARKW-CWNSVAACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51953

[Term]
id: CHEBI:51807
name: procollagen 5-hydroxy-L-lysine
alt_id: CHEBI:8441
alt_id: CHEBI:14890
synonym: "(2S,5R)- 5-hydroxy-L-lysine-[procollagen]" RELATED [IUBMB:]
synonym: "procollagen 5-hydroxy-L-lysine" EXACT [IUBMB:]
synonym: "Procollagen L-erythro-5-hydroxy-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "Procollagen 5-hydroxy-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51808
relationship: is_conjugate_base_of CHEBI:58867

[Term]
id: CHEBI:50347
name: L-asparagine residue
alt_id: CHEBI:29956
alt_id: CHEBI:40859
synonym: "-Asn-" RELATED [JCBN:]
synonym: "L-asparaginyl" RELATED [ChEBI:]
synonym: "Asn" RELATED [JCBN:]
synonym: "Asp(NH2)" RELATED [ChEBI:]
synonym: "L-asparagine residue" EXACT [JCBN:]
synonym: "L-asparagine" RELATED [RESID:]
synonym: "N" RELATED [JCBN:]
synonym: "ASPARAGINE" RELATED [PDBeChem:]
synonym: "C4H6N2O2" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32664

[Term]
id: CHEBI:50342
name: L-proline residue
alt_id: CHEBI:45273
alt_id: CHEBI:30017
synonym: "Pro" RELATED [JCBN:]
synonym: "L-proline residue" EXACT [JCBN:]
synonym: "L-prolyl" RELATED [ChEBI:]
synonym: "P" RELATED [JCBN:]
synonym: "-Pro-" RELATED [JCBN:]
synonym: "L-proline" RELATED [RESID:]
synonym: "C5H7NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32874

[Term]
id: CHEBI:30011
name: L-glutamine residue
synonym: "L-glutamine residue" EXACT [JCBN:]
synonym: "-Gln-" RELATED [JCBN:]
synonym: "L-glutaminyl" RELATED [ChEBI:]
synonym: "Glu(NH2)" RELATED [ChEBI:]
synonym: "L-glutamine" RELATED [RESID:]
synonym: "Gln" RELATED [JCBN:]
synonym: "Q" RELATED [JCBN:]
synonym: "C5H8N2O2" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32677

[Term]
id: CHEBI:29952
name: L-arginine residue
synonym: "Arg" RELATED [JCBN:]
synonym: "-Arg-" RELATED [JCBN:]
synonym: "L-arginine base residue" RELATED [JCBN:]
synonym: "L-arginine" RELATED [RESID:]
synonym: "L-arginine residue" EXACT [JCBN:]
synonym: "R" RELATED [JCBN:]
synonym: "L-arginyl" RELATED [ChEBI:]
synonym: "C6H12N4O" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32700
relationship: is_conjugate_base_of CHEBI:29965

[Term]
id: CHEBI:29999
name: L-serine residue
synonym: "S" RELATED [JCBN:]
synonym: "L-serine residue" EXACT [JCBN:]
synonym: "-Ser-" RELATED [JCBN:]
synonym: "Ser" RELATED [JCBN:]
synonym: "L-serine" RELATED [RESID:]
synonym: "L-seryl" RELATED [ChEBI:]
synonym: "C3H5NO2" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32848

[Term]
id: CHEBI:21392
name: bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum
is_a: CHEBI:37146

[Term]
id: CHEBI:53604
name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine residue
def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-serine." []
synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:]
synonym: "-[GalNAc(alpha1->O)]Ser-" RELATED [JCBN:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N2O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:53606
name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine residue
def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine" []
synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OSer" RELATED [ChEBI:]
synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Ser-" RELATED [JCBN:]
synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H35N3O16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30013
name: L-threonine residue
synonym: "L-threonine residue" EXACT [JCBN:]
synonym: "Thr" RELATED [JCBN:]
synonym: "-Thr-" RELATED [JCBN:]
synonym: "L-threonine" RELATED [RESID:]
synonym: "L-threonyl" RELATED [ChEBI:]
synonym: "T" RELATED [JCBN:]
synonym: "C4H7NO2" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32835

[Term]
id: CHEBI:53605
name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine residue
def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine" []
synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:]
synonym: "-[GalNAc(alpha1->O)]Thr-" RELATED [JCBN:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:53607
name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine residue
def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine" []
synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Thr-" RELATED [JCBN:]
synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OThr" RELATED [ChEBI:]
synonym: "C23H37N3O16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30000
name: L-selenocysteine residue
synonym: "L-selenocysteine" RELATED [RESID:]
synonym: "L-selenocysteine acid residue" RELATED [JCBN:]
synonym: "Sec" RELATED [JCBN:]
synonym: "SeCys" RELATED [ChEBI:]
synonym: "U" RELATED [JCBN:]
synonym: "L-selenocysteine residue" EXACT [JCBN:]
synonym: "L-selenocysteinyl" RELATED [ChEBI:]
synonym: "-Sec-" RELATED [JCBN:]
synonym: "SE_CYS" RELATED [UniProt:]
synonym: "C3H5NOSe" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32757
relationship: is_conjugate_acid_of CHEBI:30003

[Term]
id: CHEBI:21386
name: bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum
is_a: CHEBI:37146

[Term]
id: CHEBI:30015
name: L-valine residue
synonym: "L-valyl" RELATED [ChEBI:]
synonym: "L-valine residue" EXACT [JCBN:]
synonym: "V" RELATED [JCBN:]
synonym: "L-valine" RELATED [RESID:]
synonym: "Val" RELATED [JCBN:]
synonym: "-Val-" RELATED [JCBN:]
synonym: "C5H9NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32861

[Term]
id: CHEBI:29954
name: L-tryptophan residue
synonym: "L-tryptophyl" RELATED [ChEBI:]
synonym: "-Trp-" RELATED [JCBN:]
synonym: "L-tryptophan" RELATED [RESID:]
synonym: "L-tryptophan residue" EXACT [JCBN:]
synonym: "Trp" RELATED [JCBN:]
synonym: "W" RELATED [JCBN:]
synonym: "C11H10N2O" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32732

[Term]
id: CHEBI:46858
name: L-tyrosine residue
alt_id: CHEBI:46207
alt_id: CHEBI:29975
synonym: "Tyr" RELATED [JCBN:]
synonym: "L-tyrosyl" RELATED [ChEBI:]
synonym: "L-tyrosine residue" EXACT [JCBN:]
synonym: "Y" RELATED [JCBN:]
synonym: "L-tyrosine" RELATED [RESID:]
synonym: "L-tyrosine acid residue" RELATED [JCBN:]
synonym: "C9H9NO2" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32789

[Term]
id: CHEBI:30006
name: L-leucine residue
synonym: "L-leucyl" RELATED [ChEBI:]
synonym: "-Leu-" RELATED [JCBN:]
synonym: "L-leucine residue" EXACT [JCBN:]
synonym: "L" RELATED [JCBN:]
synonym: "Leu" RELATED [JCBN:]
synonym: "L-leucine" RELATED [RESID:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
is_a: CHEBI:33700
is_a: CHEBI:32630

[Term]
id: CHEBI:33716
name: N-terminal canonical amino-acid residue
synonym: "N-terminal canonical amino-acid residues" RELATED [ChEBI:]
is_a: CHEBI:33715
is_a: CHEBI:33700

[Term]
id: CHEBI:33717
name: C-terminal canonical amino-acid residue
synonym: "C-terminal canonical amino-acid residues" RELATED [ChEBI:]
is_a: CHEBI:33713
is_a: CHEBI:33700

[Term]
id: CHEBI:32434
name: L-alanino group
synonym: "-Ala" RELATED [JCBN:]
synonym: "[(1S)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alanino" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:22279

[Term]
id: CHEBI:46738
name: glycino group
alt_id: CHEBI:42828
alt_id: CHEBI:24376
synonym: "-HN-CH2-COOH" RELATED [IUPAC:]
synonym: "-Gly" RELATED [JCBN:]
synonym: "(carboxymethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycino" RELATED [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
is_a: CHEBI:33717

[Term]
id: CHEBI:32607
name: L-isoleucino group
synonym: "L-isoleucino" RELATED [JCBN:]
synonym: "-Ile" RELATED [JCBN:]
synonym: "[(1S,2S)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32614

[Term]
id: CHEBI:32622
name: L-leucino group
synonym: "L-leucino" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Leu" RELATED [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32629

[Term]
id: CHEBI:32501
name: L-phenylalanino group
synonym: "L-phenylalanino" RELATED [JCBN:]
synonym: "-Phe" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:25986

[Term]
id: CHEBI:32866
name: L-prolino group
synonym: "(2S)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Pro" RELATED [JCBN:]
synonym: "L-prolino" RELATED [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32873

[Term]
id: CHEBI:32746
name: L-selenocysteino group
synonym: "[(1R)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Sec" RELATED [JCBN:]
synonym: "L-selenocysteino" RELATED [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32756

[Term]
id: CHEBI:32839
name: L-serino group
synonym: "[(1S)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serino" RELATED [JCBN:]
synonym: "-Ser" RELATED [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32847

[Term]
id: CHEBI:32824
name: L-threonino group
synonym: "-Thr" RELATED [JCBN:]
synonym: "L-threonino" RELATED [JCBN:]
synonym: "[(1S,2R)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:26988

[Term]
id: CHEBI:32708
name: L-tryptophano group
synonym: "N(alpha)-L-tryptophano" RELATED [ChEBI:]
synonym: "-Trp" RELATED [JCBN:]
synonym: "L-tryptophano" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:27165

[Term]
id: CHEBI:46857
name: L-tyrosino group
alt_id: CHEBI:46303
alt_id: CHEBI:32765
synonym: "-Tyr" RELATED [ChEBI:]
synonym: "[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosino" RELATED [JCBN:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:27178

[Term]
id: CHEBI:32854
name: L-valino group
synonym: "L-valino" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Val" RELATED [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:27268

[Term]
id: CHEBI:32465
name: L-asparto group
synonym: "-Asp" RELATED [JCBN:]
synonym: "[(1S)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:]
synonym: "L-asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:22662

[Term]
id: CHEBI:46854
name: L-glutamo group
alt_id: CHEBI:42909
alt_id: CHEBI:32476
synonym: "L-glutamo" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(1S)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:]
synonym: "-Glu" RELATED [JCBN:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:24321

[Term]
id: CHEBI:32515
name: N(2)-L-histidino group
synonym: "N(alpha)-L-histidino" RELATED [ChEBI:]
synonym: "N(2)-L-histidino" RELATED [JCBN:]
synonym: "[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-His" RELATED [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:24601

[Term]
id: CHEBI:32554
name: N(2)-L-lysino group
synonym: "-Lys" RELATED [JCBN:]
synonym: "[(1S)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-L-lysino" RELATED [JCBN:]
synonym: "N(alpha)-L-lysino" RELATED [ChEBI:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32566

[Term]
id: CHEBI:32654
name: N(2)-L-asparagino group
synonym: "-Asn" RELATED [JCBN:]
synonym: "N(2)-L-asparagino" RELATED [JCBN:]
synonym: "N(alpha)-L-asparagino" RELATED [ChEBI:]
synonym: "[(1S)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32662

[Term]
id: CHEBI:32668
name: N(2)-L-glutamino group
synonym: "-Gln" RELATED [JCBN:]
synonym: "N(2)-L-glutamino" RELATED [JCBN:]
synonym: "[(1S)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-L-glutamino" RELATED [ChEBI:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:21816

[Term]
id: CHEBI:32685
name: N(2)-L-arginino group
synonym: "-Arg" RELATED [JCBN:]
synonym: "[(1S)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-L-arginino" RELATED [JCBN:]
synonym: "N(alpha)-L-arginino" RELATED [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32698

[Term]
id: CHEBI:53139
name: Se-methylselenocysteino group
def: "A C-terminal canonical amino-acid residue having methylselanylmethyl as the side-chain." []
synonym: "(1-carboxy-2-methylselanylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se-methylselenocysteino" RELATED [ChEBI:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717

[Term]
id: CHEBI:53140
name: Se-methyl-L-selenocysteino group
def: "A C-terminal canonical L-amino-acid residue having methylselanylmethyl as the side-chain." []
synonym: "[(1R)-1-carboxy-2-methylselanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se-methyl-L-selenocysteino" RELATED [ChEBI:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53139

[Term]
id: CHEBI:53141
name: Se-methyl-D-selenocysteino group
def: "An Se-methylselenocysteino group having D-configuration." []
synonym: "Se-methyl-D-selenocysteino" RELATED [ChEBI:]
synonym: "[(1S)-1-carboxy-2-methylselanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53139

[Term]
id: CHEBI:32756
name: selenocysteino group
synonym: "(1-carboxy-2-selanylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocysteino" RELATED [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433
is_a: CHEBI:33717

[Term]
id: CHEBI:32748
name: D-selenocysteino group
synonym: "[(1S)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Sec" RELATED [JCBN:]
synonym: "D-selenocysteino" RELATED [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32756

[Term]
id: CHEBI:33726
name: canonical amino-acid residue anion
synonym: "canonical amino-acid residue anions" RELATED [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:35416

[Term]
id: CHEBI:30003
name: L-selenocysteinate residue
synonym: "-Sec(-)-" RELATED [ChEBI:]
synonym: "Sec(-)" RELATED [ChEBI:]
synonym: "L-selenocysteinate residue" EXACT [JCBN:]
synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
is_a: CHEBI:32758
relationship: is_conjugate_base_of CHEBI:30000

[Term]
id: CHEBI:33727
name: canonical amino-acid residue cation
synonym: "canonical amino-acid residue cations" RELATED [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:35415

[Term]
id: CHEBI:33728
name: canonical amino-acid residue radical
synonym: "canonical amino-acid residue radicals" RELATED [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:35417

[Term]
id: CHEBI:53134
name: Se-methyl-L-selenocysteine residue
def: "An L-alpha-amino acid residue having methylselanylmethyl as the side-chain." []
synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:]
synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53133
is_a: CHEBI:33700

[Term]
id: CHEBI:53135
name: Se-methyl-D-selenocysteine residue
def: "A D-alpha-amino acid residue having methylselanylmethyl as the side-chain." []
synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:]
synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:53133

[Term]
id: CHEBI:33713
name: C-terminal alpha-amino-acid residue
synonym: "C-terminal alpha-amino-acid residues" RELATED [ChEBI:]
is_a: CHEBI:33711
is_a: CHEBI:33710

[Term]
id: CHEBI:46930
name: N(2)-ornithino group
synonym: "N(alpha)-ornithino" RELATED [ChEBI:]
synonym: "(4-amino-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-ornithino" RELATED [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33713

[Term]
id: CHEBI:44548
name: N(2)-L-ornithino group
synonym: "[(1S)-4-amino-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-L-ornithino" RELATED [ChEBI:]
synonym: "N(2)-L-ornithino" RELATED [JCBN:]
synonym: "-Orn" RELATED [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46930

[Term]
id: CHEBI:33715
name: N-terminal alpha-amino-acid residue
alt_id: CHEBI:7345
alt_id: CHEBI:33714
synonym: "N-Terminal amino acid" RELATED [KEGG COMPOUND:]
synonym: "N-terminal alpha-amino-acid residues" RELATED [ChEBI:]
synonym: "C2H3NOR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33712
is_a: CHEBI:33710

[Term]
id: CHEBI:46929
name: ornithyl group
synonym: "ornithyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33715

[Term]
id: CHEBI:44700
name: L-ornithyl group
synonym: "(2S)-2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ornithyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orn-" RELATED [JCBN:]
synonym: "C5H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46929

[Term]
id: CHEBI:30770
name: half-cystyl group
synonym: "3-amino-4-oxo-1-thiabutane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "half-cystyl" RELATED [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33715

[Term]
id: CHEBI:32441
name: alanine residue
synonym: "alanine residue" EXACT [JCBN:]
synonym: "alanyl" RELATED [ChEBI:]
synonym: "C3H5NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29949
name: D-alanine residue
synonym: "D-Ala" RELATED [JCBN:]
synonym: "DAla" RELATED [JCBN:]
synonym: "D-alanine" RELATED [RESID:]
synonym: "D-alanine residue" EXACT [UniProt:]
synonym: "D-alanine residue" EXACT [JCBN:]
synonym: "D-alanyl" RELATED [ChEBI:]
synonym: "-D-Ala-" RELATED [JCBN:]
synonym: "C3H5NO" RELATED FORMULA [RESID:]
is_a: CHEBI:32441

[Term]
id: CHEBI:32470
name: aspartic acid residue
synonym: "aspartic acid residue" EXACT [JCBN:]
synonym: "aspartic residue" RELATED [JCBN:]
synonym: "C4H5NO3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32471
is_a: CHEBI:33710

[Term]
id: CHEBI:48094
name: D-aspartic acid residue
alt_id: CHEBI:29960
alt_id: CHEBI:41764
synonym: "D-aspartic acid residue" EXACT [JCBN:]
synonym: "D-aspartic residue" RELATED [JCBN:]
synonym: "-D-Asp-" RELATED [JCBN:]
synonym: "D-aspartyl" RELATED [ChEBI:]
synonym: "D-Asp" RELATED [JCBN:]
synonym: "DAsp" RELATED [JCBN:]
synonym: "D-ASPARTIC ACID" RELATED [PDBeChem:]
synonym: "C4H5NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32470
relationship: is_conjugate_acid_of CHEBI:29962

[Term]
id: CHEBI:32483
name: glutamic acid residue
synonym: "glutamic residue" RELATED [JCBN:]
synonym: "glutamic acid residue" EXACT [JCBN:]
synonym: "glutamyl" RELATED [ChEBI:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32484
is_a: CHEBI:33710

[Term]
id: CHEBI:48096
name: D-glutamic acid residue
alt_id: CHEBI:42039
alt_id: CHEBI:29971
synonym: "D-GLUTAMIC ACID" RELATED [PDBeChem:]
synonym: "-D-Glu-" RELATED [JCBN:]
synonym: "D-glutamic acid residue" EXACT [JCBN:]
synonym: "D-Glu" RELATED [JCBN:]
synonym: "DGlu" RELATED [JCBN:]
synonym: "D-glutamic residue" RELATED [JCBN:]
synonym: "D-glutamyl" RELATED [ChEBI:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32483
relationship: is_conjugate_acid_of CHEBI:29974

[Term]
id: CHEBI:32503
name: phenylalanine residue
synonym: "phenylalanine residue" EXACT [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29996
name: D-phenylalanine residue
synonym: "D-Phe" RELATED [JCBN:]
synonym: "DPhe" RELATED [JCBN:]
synonym: "-D-Phe-" RELATED [JCBN:]
synonym: "D-phenylalanyl" RELATED [ChEBI:]
synonym: "D-phenylalanine" RELATED [RESID:]
synonym: "D-phenylalanine residue" EXACT [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [RESID:]
is_a: CHEBI:32503

[Term]
id: CHEBI:32535
name: histidine residue
synonym: "histidine base residue" RELATED [JCBN:]
synonym: "histidyl" RELATED [ChEBI:]
synonym: "histidine residue" EXACT [JCBN:]
synonym: "C6H7N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:32536

[Term]
id: CHEBI:29980
name: D-histidine residue
synonym: "D-histidyl" RELATED [ChEBI:]
synonym: "-D-His-" RELATED [JCBN:]
synonym: "D-histidine residue" EXACT [JCBN:]
synonym: "D-histidine base residue" RELATED [JCBN:]
synonym: "D-His" RELATED [ChEBI:]
synonym: "DHis" RELATED [ChEBI:]
synonym: "C6H7N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32535
relationship: is_conjugate_base_of CHEBI:29981

[Term]
id: CHEBI:32615
name: isoleucine residue
synonym: "isoleucyl" RELATED [ChEBI:]
synonym: "isoleucine residue" EXACT [JCBN:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30010
name: D-isoleucine residue
synonym: "D-Ile" RELATED [JCBN:]
synonym: "-D-Ile-" RELATED [JCBN:]
synonym: "D-isoleucine residue" EXACT [JCBN:]
synonym: "DIle" RELATED [JCBN:]
synonym: "D-isoleucyl" RELATED [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32615

[Term]
id: CHEBI:32630
name: leucine residue
synonym: "leucine residue" EXACT [JCBN:]
synonym: "leucyl" RELATED [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30005
name: D-leucine residue
synonym: "D-leucine" RELATED [RESID:]
synonym: "D-leucyl" RELATED [ChEBI:]
synonym: "D-leucine residue" EXACT [JCBN:]
synonym: "DLeu" RELATED [JCBN:]
synonym: "-D-Leu-" RELATED [JCBN:]
synonym: "D-Leu" RELATED [JCBN:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
is_a: CHEBI:32630

[Term]
id: CHEBI:32568
name: lysine residue
synonym: "lysine base residue" RELATED [JCBN:]
synonym: "lysyl" RELATED [ChEBI:]
synonym: "lysine residue" EXACT [JCBN:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:32579

[Term]
id: CHEBI:29968
name: D-lysine residue
synonym: "D-Lys" RELATED [JCBN:]
synonym: "D-lysine residue" EXACT [JCBN:]
synonym: "D-lysine base residue" RELATED [JCBN:]
synonym: "-D-Lys-" RELATED [JCBN:]
synonym: "DLys" RELATED [JCBN:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32568
relationship: is_conjugate_base_of CHEBI:29970

[Term]
id: CHEBI:32664
name: asparagine residue
synonym: "asparaginyl" RELATED [ChEBI:]
synonym: "asparagine residue" EXACT [JCBN:]
synonym: "C4H6N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:50349
name: D-asparagine residue
alt_id: CHEBI:42123
alt_id: CHEBI:29957
synonym: "D-ASPARAGINE" RELATED [PDBeChem:]
synonym: "DAsn" RELATED [JCBN:]
synonym: "D-Asn" RELATED [JCBN:]
synonym: "D-asparagine" RELATED [RESID:]
synonym: "-D-Asn-" RELATED [JCBN:]
synonym: "D-asparagine residue" EXACT [JCBN:]
synonym: "D-asparaginyl" RELATED [ChEBI:]
synonym: "C4H6N2O2" RELATED FORMULA [RESID:]
is_a: CHEBI:32664

[Term]
id: CHEBI:32874
name: proline residue
synonym: "prolyl" RELATED [ChEBI:]
synonym: "proline residue" EXACT [JCBN:]
synonym: "C5H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30018
name: D-proline residue
synonym: "D-proline residue" EXACT [JCBN:]
synonym: "D-prolyl" RELATED [ChEBI:]
synonym: "D-Pro" RELATED [JCBN:]
synonym: "DPro" RELATED [JCBN:]
synonym: "-D-Pro-" RELATED [JCBN:]
synonym: "C5H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32874

[Term]
id: CHEBI:32677
name: glutamine residue
synonym: "glutamine residue" EXACT [JCBN:]
synonym: "glutaminyl" RELATED [ChEBI:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:48097
name: D-glutamine residue
alt_id: CHEBI:41984
alt_id: CHEBI:30012
synonym: "D-GLUTAMINE" RELATED [PDBeChem:]
synonym: "D-glutamine residue" EXACT [JCBN:]
synonym: "D-Gln" RELATED [JCBN:]
synonym: "D-glutaminyl" RELATED [ChEBI:]
synonym: "DGln" RELATED [JCBN:]
synonym: "-D-Gln-" RELATED [JCBN:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32677

[Term]
id: CHEBI:32700
name: arginine residue
synonym: "arginine base residue" RELATED [JCBN:]
synonym: "arginine residue" EXACT [JCBN:]
synonym: "arginyl" RELATED [ChEBI:]
synonym: "C6H12N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:32699

[Term]
id: CHEBI:29953
name: D-arginine residue
synonym: "D-arginine base residue" RELATED [JCBN:]
synonym: "D-Arg" RELATED [JCBN:]
synonym: "DArg" RELATED [JCBN:]
synonym: "D-arginine residue" EXACT [JCBN:]
synonym: "D-arginyl" RELATED [ChEBI:]
synonym: "-D-Arg-" RELATED [JCBN:]
synonym: "C6H12N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32700
relationship: is_conjugate_base_of CHEBI:29966

[Term]
id: CHEBI:32848
name: serine residue
synonym: "seryl" RELATED [ChEBI:]
synonym: "serine residue" EXACT [JCBN:]
synonym: "C3H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29998
name: D-serine residue
synonym: "D-Ser" RELATED [JCBN:]
synonym: "D-serine residue" EXACT [JCBN:]
synonym: "-D-Ser-" RELATED [JCBN:]
synonym: "D-seryl" RELATED [ChEBI:]
synonym: "D-serine" RELATED [RESID:]
synonym: "DSer" RELATED [JCBN:]
synonym: "C3H5NO2" RELATED FORMULA [RESID:]
is_a: CHEBI:32848

[Term]
id: CHEBI:32835
name: threonine residue
synonym: "threonine residue" EXACT [JCBN:]
synonym: "threonyl" RELATED [ChEBI:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30014
name: D-threonine residue
synonym: "D-threonine residue" EXACT [JCBN:]
synonym: "DThr" RELATED [ChEBI:]
synonym: "D-threonyl" RELATED [ChEBI:]
synonym: "-D-Thr-" RELATED [JCBN:]
synonym: "D-Thr" RELATED [JCBN:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32835

[Term]
id: CHEBI:32757
name: selenocysteine residue
synonym: "selenocysteine acid residue" RELATED [JCBN:]
synonym: "selenocysteine residue" EXACT [JCBN:]
synonym: "selenocysteinyl" RELATED [ChEBI:]
synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:32758

[Term]
id: CHEBI:30002
name: D-selenocysteine residue
synonym: "D-selenocysteinyl" RELATED [ChEBI:]
synonym: "DSec" RELATED [JCBN:]
synonym: "D-selenocysteine acid residue" RELATED [JCBN:]
synonym: "D-Sec" RELATED [JCBN:]
synonym: "-D-Sec-" RELATED [JCBN:]
synonym: "D-selenocysteine residue" EXACT [JCBN:]
synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32757
relationship: is_conjugate_acid_of CHEBI:30004

[Term]
id: CHEBI:32861
name: valine residue
synonym: "valyl" RELATED [ChEBI:]
synonym: "valine residue" EXACT [JCBN:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:50328
name: D-valine residue
alt_id: CHEBI:30016
alt_id: CHEBI:42118
synonym: "DVal" RELATED [JCBN:]
synonym: "D-Val" RELATED [JCBN:]
synonym: "-D-Val-" RELATED [JCBN:]
synonym: "D-valyl" RELATED [ChEBI:]
synonym: "D-valine residue" EXACT [JCBN:]
synonym: "D-VALINE" RELATED [PDBeChem:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32861

[Term]
id: CHEBI:32732
name: tryptophan residue
synonym: "tryptophan residue" EXACT [JCBN:]
synonym: "tryptophyl" RELATED [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29955
name: D-tryptophan residue
synonym: "D-Trp" RELATED [JCBN:]
synonym: "DTrp" RELATED [JCBN:]
synonym: "D-tryptophyl" RELATED [ChEBI:]
synonym: "D-tryptophan" RELATED [RESID:]
synonym: "-D-Trp-" RELATED [JCBN:]
synonym: "D-tryptophan residue" EXACT [JCBN:]
synonym: "C11H10N2O" RELATED FORMULA [RESID:]
is_a: CHEBI:32732

[Term]
id: CHEBI:32789
name: tyrosine residue
synonym: "tyrosine residue" EXACT [JCBN:]
synonym: "tyrosine acid residue" RELATED [JCBN:]
synonym: "tyrosyl" RELATED [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:29976
name: D-tyrosine residue
synonym: "DTyr" RELATED [JCBN:]
synonym: "D-tyrosine residue" EXACT [JCBN:]
synonym: "D-tyrosyl" RELATED [ChEBI:]
synonym: "D-Tyr" RELATED [JCBN:]
synonym: "D-tyrosine acid residue" RELATED [JCBN:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32789

[Term]
id: CHEBI:35416
name: alpha-amino-acid residue anion
synonym: "alpha-amino-acid residue anions" RELATED [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:32790
name: tyrosinate residue
synonym: "tyrosinate residue" EXACT [JCBN:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416

[Term]
id: CHEBI:29977
name: L-tyrosinate residue
synonym: "L-tyrosinate residue" EXACT [JCBN:]
synonym: "-Tyr(-)-" RELATED [ChEBI:]
synonym: "Tyr(-)" RELATED [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32790

[Term]
id: CHEBI:29978
name: D-tyrosinate residue
synonym: "D-tyrosinate residue" EXACT [JCBN:]
synonym: "D-Tyr(-)" RELATED [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32790

[Term]
id: CHEBI:32758
name: selenocysteinate residue
synonym: "selenocysteinate residue" EXACT [JCBN:]
synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:32757

[Term]
id: CHEBI:30004
name: D-selenocysteinate residue
synonym: "DSec(-)" RELATED [ChEBI:]
synonym: "D-Sec(-)" RELATED [ChEBI:]
synonym: "D-selenocysteinate residue" EXACT [JCBN:]
synonym: "-D-Sec(-)-" RELATED [ChEBI:]
synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32758
relationship: is_conjugate_base_of CHEBI:30002

[Term]
id: CHEBI:61926
name: N-carboxy-L-methionine(1-) residue
def: "An alpha-amino-acid residue anion derived from N-carboxy-L-methionine residue by removal of a proton from the carboxy group attached to the nitrogen." []
synonym: "N-carboxy-L-methionine residue(1-)" RELATED [ChEBI:]
synonym: "N-carboxymethionine residue(1-)" RELATED [ChEBI:]
synonym: "N-carboxymethionine(1-) residue" RELATED [ChEBI:]
synonym: "C6H8NO4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61924

[Term]
id: CHEBI:61941
name: gamma-carboxy-L-glutamic acid(2-) residue
def: "An alpha-amino-acid residue anion obtained by removal of a proton from both of the gamma-carboxy groups of gamma-carboxy-L-glutamic acid residue." []
synonym: "gamma-carboxy-L-glutamic acid residue(2-)" RELATED [ChEBI:]
synonym: "C6H5NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61939

[Term]
id: CHEBI:61975
name: S-phospho-L-cysteine(2-) residue
def: "An alpha-amino-acid residue anion derived from S-phospho-L-cysteine(2-)." []
synonym: "C5H10NO4PS" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CSP([O-])([O-])=O)C(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61956

[Term]
id: CHEBI:61978
name: O(4)-phosphonato-L-tyrosine(2-) residue
def: "An alpha-amino-acid residue anion derived from O(4)-phosphonato-L-tyrosine(2-)" []
synonym: "O(4)-phosphotyrosine residue" RELATED [UniProt:]
synonym: "C9H8NO5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61972

[Term]
id: CHEBI:61981
name: 3-selenino-L-alanine(1-) residue
def: "An alpha-amino-acid residue anion that is the conjugate base of 3-selenino-L-alanine residue, arising from deprotonation of the selenino group." []
synonym: "C3H4NO3Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35416
relationship: is_conjugate_base_of CHEBI:61980

[Term]
id: CHEBI:35415
name: alpha-amino-acid residue cation
def: "Any alpha-amino-acid residue that is positively charged." []
synonym: "alpha-amino-acid residue cations" RELATED [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61897
name: N(omega),N(omega)-dimethyl-L-arginine(1+) residue
def: "An alpha-amino-acid residue cation resulting from the protonation of the imine nitrogen of N(omega),N(omega)-dimethyl-L-arginine residue." []
synonym: "N(G1),N(G1)-dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "N(G)-dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "asymmetric dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "N(G1),N(G1)-dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "guanidino-N,N-dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "N,N-dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine residue(1+)" RELATED [ChEBI:]
synonym: "N(G),N(G)-dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "guanidino-N,N-dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine residue(1+)" RELATED [ChEBI:]
synonym: "N(G)-dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "N(omega),N(omega)-dimethyl-L-arginine residue(1+)" RELATED [ChEBI:]
synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine(1+) residue" RELATED [ChEBI:]
synonym: "asymmetric dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "N,N-dimethylarginine residue(1+)" RELATED [ChEBI:]
synonym: "N(G),N(G)-dimethylarginine(1+) residue" RELATED [ChEBI:]
synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine(1+) residue" RELATED [ChEBI:]
synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine residue(1+)" RELATED [ChEBI:]
synonym: "C10H23N4O2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61896
is_a: CHEBI:35415

[Term]
id: CHEBI:61929
name: N(6)-methyl-L-lysine(1+) residue
def: "An alpha-amino-acid residue cation resulting from the protonation of the N(6) nitrogen of N(6)-methyl-L-lysine residue" []
synonym: "N(6)-methyl-L-lysine residue(1+)" RELATED [ChEBI:]
synonym: "C7H15N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
relationship: is_conjugate_acid_of CHEBI:61928

[Term]
id: CHEBI:61976
name: N(6),N(6)-dimethyl-L-lysine(1+) residue
def: "An alpha-amino-acid residue cation derived from N(6),N(6)-dimethyl-L-lysine(1+)." []
synonym: "N(6),N(6)-dimethyl-L-lysine residue" RELATED [UniProt:]
synonym: "C8H17N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
relationship: is_conjugate_acid_of CHEBI:61969

[Term]
id: CHEBI:35417
name: alpha-amino-acid residue radical
synonym: "alpha-amino-acid residue radicals" RELATED [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:35848
name: alloisoleucine residue
synonym: "alloisoleucyl" RELATED [ChEBI:]
synonym: "alloisoleucine residue" EXACT [JCBN:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:30007
name: D-alloisoleucine residue
synonym: "D-alloisoleucine residue" EXACT [JCBN:]
synonym: "D-allo-isoleucine" RELATED [RESID:]
synonym: "D-alloisoleucyl" RELATED [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
is_a: CHEBI:35848

[Term]
id: CHEBI:30008
name: L-alloisoleucine residue
synonym: "L-alloisoleucine residue" EXACT [JCBN:]
synonym: "L-alloisoleucyl" RELATED [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35848

[Term]
id: CHEBI:37629
name: desmosine residue
synonym: "C24H32N5O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:46928
name: ornithine residue
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:44571
name: L-ornithine residue
synonym: "Orn" RELATED [JCBN:]
synonym: "L-ornithyl" RELATED [ChEBI:]
synonym: "-Orn-" RELATED [JCBN:]
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46928

[Term]
id: CHEBI:30652
name: 5-oxo-L-proline residue
synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [RESID:]
synonym: "5-oxo-L-prolyl" RELATED [ChEBI:]
synonym: "Glp-" RELATED [JCBN:]
synonym: "<Glu-" RELATED [JCBN:]
synonym: "[(2S)-5-oxopyrrolidin-2-yl]carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYROGLUTAMIC ACID" RELATED [PDBeChem:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:53015
name: N(6)-carboxymethyl-L-lysine residue
synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:53133
name: Se-methylselenocysteine residue
def: "An alpha-amino acid residue having methylselanylmethyl as the side-chain." []
synonym: "Se-methylselenocysteinyl" RELATED [ChEBI:]
synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:53466
name: N(4)-[alpha-L-fucosyl-(1->3)-N-acetyl-4-O-glycosyl-D-glucosaminyl]-L-asparagine residue
def: "L-Fucose alpha1,3-linked to the innermost GlcNAc of an oligosaccharide residue linked to a glycoprotein L-asparagine residue at N(4)." []
synonym: "Fucalpha1-3GlcNAc-Asn" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc-Asn residue" RELATED [ChEBI:]
synonym: "alpha1,3-fucosylated GlcNAc-Asn" RELATED [ChEBI:]
synonym: "C14H24NO9R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:59108
name: N(4)-glycosylated L-asparagine residue
def: "An L-asparagine residue having a glycosyl moiety attached to the side-chain amide nitrogen." []
synonym: "N(4)-glycosylated L-asparagine residues" RELATED [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:59079
name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "A glycan residue involved in post-translational modification of proteins." []
synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "(Glc)1 (GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59080
name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "(Glc)1(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C80H132N4O62" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59082
name: N-\{alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "(Glc)2(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:]
synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "C88H148N4O67" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59084
name: N-\{alpha-Glc-(1->2)-alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "N-{alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "(Glc)3(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C94H158N4O72" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59087
name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNac\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-DGlcNac}-L-Asn residue" RELATED [ChEBI:]
synonym: "(GlcNAc)2(Man)5(Asn)1" RELATED [ChEBI:]
synonym: "C50H82N4O37" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59089
name: N-\{alpha-Man-(1->4)-alpha-Man-(1->4)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->4)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "(GlcNAc)2(Man)8(Asn)1" RELATED [KEGG GLYCAN:]
synonym: "N-{alpha-D-Man-(1->4)-alpha-D-Man-(1->4)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->4)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:59092
name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->2)]-alpha-Man-(1->3)]-beta-Man-(1->4)-beta-GlcnAc-(1->4)-beta-GlcNAc\}-L-Asn residue
def: "An N-glycan residue involved in post-translational modification of proteins." []
synonym: "(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:]
synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcnAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:]
synonym: "C76H128N4O57" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60611
name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-Asn residue
alt_id: CHEBI:60626
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched undecasaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "(Glc)1 (GlcNAc)2 (Man)8" RELATED [KEGG GLYCAN:]
synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:]
synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60615
name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched hexasaccharide consisting of three D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "(GlcNAc)3 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H75N5O32" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60623
name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of seven D-mannosyl residues, one D-glucosyl residue and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Glc)1 (GlcNAc)2 (Man)7" RELATED [KEGG GLYCAN:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60624
name: N(4)-\{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlaNAc-(1->4)-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched undecasaccharide consisting of eight D-mannosyl residues, one D-glucosyl residue and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Glc)1 (GlcNAc)2 (Man)8" RELATED [KEGG GLYCAN:]
synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60625
name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched octasaccharide consisting of five D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcNAc)3 (Man)5 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C58H97N5O43" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60651
name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-mannosyl-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched heptasaccharide consisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcNAc)4 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C54H88N6O37" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60627
name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlaNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60628
name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido--2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60640
name: N(4)-\{alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched nonasaccharide consisting of seven D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H102N4O47" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60637
name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched nonasaccharide consisting of seven D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "(GlcNAc)2 (Man)7 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H104N4O48" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:60629
name: N(4)-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue
def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched decasaccharide consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." []
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59108

[Term]
id: CHEBI:61884
name: N-methyl-L-phenylalanine residue
def: "An alpha-amino-acid residue formed from N-methyl-L-phenylalanine" []
synonym: "C10H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61886
name: N-methyl-L-methionine residue
def: "An alpha-amino-acid residue formed from N-methyl-L-methionine." []
synonym: "C6H11NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61891
name: N(5)-methyl-L-glutamine residue
def: "An alpha-amino-acid residue formed from N(5)-methyl-L-glutamine." []
synonym: "N(5)-methyl-L-glutaminyl" RELATED [ChEBI:]
synonym: "C6H10N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61896
name: N(omega),N(omega)-dimethyl-L-arginine residue
def: "An alpha-amino-acid residue derived from N(omega),N(omega)-dimethyl-L-arginine." []
synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine residue" RELATED [ChEBI:]
synonym: "N(G)-dimethylarginine residue" RELATED [ChEBI:]
synonym: "N(G),N(G)-dimethylarginine residue" RELATED [ChEBI:]
synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine residue" RELATED [ChEBI:]
synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine residue" RELATED [ChEBI:]
synonym: "N(G1),N(G1)-dimethylarginine residue" RELATED [ChEBI:]
synonym: "asymmetric dimethylarginine residue" RELATED [ChEBI:]
synonym: "guanidino-N,N-dimethylarginine residue" RELATED [ChEBI:]
synonym: "N,N-dimethylarginine residue" RELATED [ChEBI:]
synonym: "C8H16N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:61897

[Term]
id: CHEBI:61899
name: L-6'-bromotryptophan residue
def: "An alpha-amino-acid residue derived from L-6'-bromotryptophan." []
synonym: "6-bromo-L-tryptophan residue" RELATED [ChEBI:]
synonym: "C11H9BrN2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61916
name: N(omega),N'(omega)-dimethyl-L-argininyl residue
def: "An alpha-amino-acid residue derived from N(omega),N'(omega)-dimethyl-L-arginine." []
synonym: "N(omega),N'(omega)-dimethyl-L-argininyl" RELATED [ChEBI:]
synonym: "C8H16N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61888
name: N-acetylglycine residue
def: "An alpha-amino-acid residue derived from  N-acetylglycine." []
synonym: "N-acetylglycinyl" RELATED [ChEBI:]
synonym: "C4H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61920
name: N-acetyl-L-alanine residue
def: "An alpha-amino-acid residue derived from N-acetyl-L-alanine." []
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61922
name: N-methyl-L-alanine residue
def: "An alpha-amino-acid residue derived from N-methyl-L-alanine." []
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61924
name: N-carboxy-L-methionine residue
def: "An alpha-amino-acid residue derived from N-carboxy-L-methionine." []
synonym: "N-carboxymethionine residue" RELATED [ChEBI:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61926

[Term]
id: CHEBI:61928
name: N(6)-methyl-L-lysine residue
def: "An alpha-amino-acid residue derived from N(6)-methyl-L-lysine." []
synonym: "N(epsilon)-methyllysine residue" RELATED [ChEBI:]
synonym: "N(6)-methyllysine residue" RELATED [ChEBI:]
synonym: "N(epsilon)-methyl-L-lysine residue" RELATED [ChEBI:]
synonym: "C7H14N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:61929

[Term]
id: CHEBI:61930
name: N(6)-acetyl-L-lysine residue
def: "An alpha-amino-acid residue derived from N(6)-acetyl-L-lysine." []
synonym: "N(epsilon)-acetyl-L-lysine residue" RELATED [ChEBI:]
synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61939
name: gamma-carboxy-L-glutamic acid residue
def: "An alpha-amino-acid residue derived from gamma-carboxy-L-glutamic acid." []
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61941

[Term]
id: CHEBI:61960
name: N(4)-methyl-L-asparagine residue
def: "An alpha-amino-acid residue derived from N(4)-methyl-L-asparagine." []
synonym: "N-methyl-L-asparagine residue" RELATED [ChEBI:]
synonym: "N-methylasparagine residue" RELATED [ChEBI:]
synonym: "N(4)-methylasparagine residue" RELATED [ChEBI:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61965
name: trans-4-hydroxy-L-proline residue
def: "An alpha-amino-acid residue derived from trans-4-hydroxy-L-proline." []
synonym: "hydroxyproline residue" RELATED [ChEBI:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61969
name: N(6),N(6)-dimethyl-L-lysine residue
def: "An alpha-amino-acid residue derived from N(6),N(6)-dimethyl-L-lysine." []
synonym: "N(6),N(6)-dimethyllysine residue" RELATED [ChEBI:]
synonym: "N(epsilon),N(epsilon)-dimethyl-L-lysine residue" RELATED [ChEBI:]
synonym: "N(epsilon),N(epsilon)-dimethyllysine residue" RELATED [ChEBI:]
synonym: "C8H16N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_base_of CHEBI:61976

[Term]
id: CHEBI:61971
name: O-phospho-L-threonine residue
def: "An alpha-amino-acid residue derived from O-phospho-L-threonine." []
synonym: "O-phosphothreonine residue" RELATED [ChEBI:]
synonym: "C4H8NO5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61977

[Term]
id: CHEBI:61972
name: O(4)-phospho-L-tyrosine residue
def: "An alpha-amino-acid residue derived from O(4)-phospho-L-tyrosine." []
synonym: "O-phospho-L-tyrosine residue" RELATED [ChEBI:]
synonym: "O-phosphotyrosine residue" RELATED [ChEBI:]
synonym: "O(4)-phosphotyrosine residue" RELATED [ChEBI:]
synonym: "C9H10NO5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61978

[Term]
id: CHEBI:61979
name: 4-methyl-2-pyrroline-5-carboxylic acid residue
def: "An alpha-amino-acid residue derived from 4-methyl-2-pyrroline-5-carboxylic acid." []
synonym: "4-methyl-2-pyrroline-5-formyl residue" RELATED [ChEBI:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:61980
name: 3-selenino-L-alanine residue
def: "An alpha-amino-acid residue derived from 3-selenino-L-alanine" []
synonym: "3-seleninoalanine residue" RELATED [ChEBI:]
synonym: "C3H5NO3Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_conjugate_acid_of CHEBI:61981

[Term]
id: CHEBI:33711
name: C-terminal amino-acid residue
def: "The residue in a peptide that has a free carboxyl group, or at least does not acylate another amino-acid residue, is called C-terminal." []
synonym: "C-terminal amino-acid residues" RELATED [ChEBI:]
synonym: "C-terminal residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C-terminal amino-acid residue" EXACT [IUPAC:]
synonym: "carboxyl-terminal residue" RELATED [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:33712
name: N-terminal amino-acid residue
def: "The residue in a peptide that has an amino group that is free, or at least not acylated by another amino-acid residue, is called N-terminal." []
synonym: "amino-terminal residue" RELATED [ChEBI:]
synonym: "N-terminal amino-acid residues" RELATED [ChEBI:]
synonym: "N-terminal residue" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33708

[Term]
id: CHEBI:51808
name: procollagen amino-acid residue
def: "An amino-acid residue that occurs in procollagen." []
synonym: "procollagen amino acid residues" RELATED [ChEBI:]
synonym: "procollagen amino-acid residues" RELATED [ChEBI:]
synonym: "procollagen amino acid residue" RELATED [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:17350
name: procollagen trans-3-hydroxy-L-proline
alt_id: CHEBI:8444
alt_id: CHEBI:14891
is_a: CHEBI:51808

[Term]
id: CHEBI:17341
name: procollagen trans-4-hydroxy-L-proline
alt_id: CHEBI:14892
alt_id: CHEBI:8445
is_a: CHEBI:51808

[Term]
id: CHEBI:17430
name: procollagen L-proline
alt_id: CHEBI:14894
alt_id: CHEBI:8443
is_a: CHEBI:51808

[Term]
id: CHEBI:18180
name: procollagen L-lysine
alt_id: CHEBI:14893
alt_id: CHEBI:8442
is_a: CHEBI:51808

[Term]
id: CHEBI:16687
name: procollagen 5-(D-galactosyloxy)-L-lysine
alt_id: CHEBI:14889
alt_id: CHEBI:8440
is_a: CHEBI:51808

[Term]
id: CHEBI:8439
name: Procollagen 5-(D-galactosyl)-L-lysine
is_a: CHEBI:51808

[Term]
id: CHEBI:16367
name: N(tele)-methyl-L-histidine residue
alt_id: CHEBI:14923
alt_id: CHEBI:43082
alt_id: CHEBI:8557
synonym: "[protein]-N(tele)-methyl-L-histidine" RELATED [UniProt:]
synonym: "4-METHYL-HISTIDINE" RELATED [PDBeChem:]
synonym: "1'-methyl-L-histidine" RELATED [RESID:]
synonym: "Protein Ntau-methyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "C7H9N3O" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57750
is_a: CHEBI:33708

[Term]
id: CHEBI:45522
name: O-phospho-L-serine residue
synonym: "O-phospho-L-serine residue" EXACT [UniProt:]
synonym: "O-phosphono-L-serine" RELATED [PDBeChem:]
synonym: "PHOSPHOSERINE" RELATED [PDBeChem:]
synonym: "C3H6NO5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:41834
name: L-2,4-diaminobutyric acid residue
synonym: "2,4-DIAMINOBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "C4H8N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:16692
name: diphthamide residue
alt_id: CHEBI:7994
alt_id: CHEBI:41889
alt_id: CHEBI:14757
synonym: "2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine" RELATED [RESID:]
synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:]
synonym: "Peptide diphthamide" RELATED [KEGG COMPOUND:]
synonym: "{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:]
synonym: "peptide diphthamide" RELATED [UniProt:]
synonym: "C13H22N5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708
relationship: is_conjugate_base_of CHEBI:57862

[Term]
id: CHEBI:40599
name: 2-aminoisobutyric acid residue
synonym: "2-methyl-L-alanine" RELATED [PDBeChem:]
synonym: "ALPHA-AMINOISOBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "2-methylalanine residue" RELATED [ChEBI:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:41121
name: (3S)-3-hydroxy-L-aspartic acid residue
synonym: "(3S)-3-hydroxy-L-aspartic acid" RELATED [PDBeChem:]
synonym: "BETA-HYDROXYASPARTIC ACID" RELATED [PDBeChem:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:42155
name: 3-amino-L-alanine residue
synonym: "DIAMMINOPROPANOIC ACID" RELATED [PDBeChem:]
synonym: "C3H6N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:30020
name: D-selenomethionine residue
synonym: "D-selenomethionyl" RELATED [ChEBI:]
synonym: "DSem" RELATED [JCBN:]
synonym: "D-Sem" RELATED [JCBN:]
synonym: "D-selenomethionine residue" EXACT [JCBN:]
synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:49185
name: N(6)-carboxy-L-lysine residue
alt_id: CHEBI:49184
alt_id: CHEBI:43694
def: "An amino-acid residue derived from N(6)-carboxy-L-lysine." []
synonym: "N(6)-carboxylysine residue" RELATED [ChEBI:]
synonym: "N6-carboxylysine" RELATED [UniProt:]
synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:48230
name: diphthine residue
synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:]
synonym: "C13H21N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:30019
name: L-selenomethionine residue
synonym: "L-selenomethionyl" RELATED [ChEBI:]
synonym: "L-selenomethionine residue" EXACT [JCBN:]
synonym: "Sem" RELATED [JCBN:]
synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:40545
name: L-alpha-aminobutyric acid residue
is_a: CHEBI:33708

[Term]
id: CHEBI:15989
name: L-methionine S-oxide residue
alt_id: CHEBI:8536
alt_id: CHEBI:14938
synonym: "Protein L-methionine S-oxide" RELATED [KEGG COMPOUND:]
synonym: "L-methionine S-oxide residue" EXACT [UniProt:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "C6H10N2O3SR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33708

[Term]
id: CHEBI:45764
name: L-methionine (R)-S-oxide residue
alt_id: CHEBI:45761
synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-methionine (R)-S-oxide residue" EXACT [UniProt:]
synonym: "METHIONINE SULFOXIDE" RELATED [PDBeChem:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15989
relationship: is_conjugate_base_of CHEBI:58706

[Term]
id: CHEBI:44120
name: L-methionine (S)-S-oxide residue
synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-methionine (S)-S-oxide residue" EXACT [UniProt:]
synonym: "S-OXYMETHIONINE" RELATED [PDBeChem:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15989
relationship: is_conjugate_base_of CHEBI:58699

[Term]
id: CHEBI:43903
name: N(pros)-methyl-L-histidine residue
synonym: "3'-methyl-L-histidine" RELATED [RESID:]
synonym: "N1-METHYLATED HISTIDINE" RELATED [PDBeChem:]
synonym: "C7H9N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33708

[Term]
id: CHEBI:40550
name: D-alpha-aminobutyric acid residue
is_a: CHEBI:33708

[Term]
id: CHEBI:35258
name: glyco-amino acid
synonym: "glyco-amino acids" RELATED [ChEBI:]
synonym: "glyco-amino acid" EXACT [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:63299

[Term]
id: CHEBI:16932
name: UDP-N-acetylmuramoyl-L-alanine
alt_id: CHEBI:13478
alt_id: CHEBI:13459
alt_id: CHEBI:9830
alt_id: CHEBI:22123
def: "A glyco-amino acid that has formula C23H36N4O20P2." []
synonym: "uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucopyranosyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylmuramoyl-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C23H36N4O20P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTMMCWJNQNKACG-CPDMUANVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35258
relationship: is_conjugate_acid_of CHEBI:57953

[Term]
id: CHEBI:35269
name: N-glycosyl amino acid
synonym: "N-glycosyl amino acids" RELATED [ChEBI:]
synonym: "N-glycosyl amino acid" EXACT [ChEBI:]
is_a: CHEBI:35258
is_a: CHEBI:21731

[Term]
id: CHEBI:21836
name: N(4)-glycosyl-L-asparagine
synonym: "N(4)-glycosyl-L-asparagines" RELATED [ChEBI:]
is_a: CHEBI:35269
is_a: CHEBI:52987

[Term]
id: CHEBI:17261
name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine
alt_id: CHEBI:11206
alt_id: CHEBI:7385
alt_id: CHEBI:691
alt_id: CHEBI:12641
alt_id: CHEBI:19031
alt_id: CHEBI:21835
def: "An N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component." []
synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChEBI:]
synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [JCBN:]
synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChemIDplus:]
synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylglucosaminylasparagine" RELATED [ChemIDplus:]
synonym: "beta-N-acetylglucosaminyl-L-asparagine" RELATED [JCBN:]
synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" RELATED [ChemIDplus:]
synonym: "AADG" RELATED [ChemIDplus:]
synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" RELATED [KEGG COMPOUND:]
synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" RELATED [KEGG COMPOUND:]
synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" RELATED [KEGG COMPOUND:]
synonym: "C12H21N3O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21836
is_a: CHEBI:24273

[Term]
id: CHEBI:21833
name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine
is_a: CHEBI:21836

[Term]
id: CHEBI:21834
name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine
is_a: CHEBI:21836

[Term]
id: CHEBI:28501
name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine
alt_id: CHEBI:7080
alt_id: CHEBI:21460
is_a: CHEBI:21836

[Term]
id: CHEBI:27807
name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine
alt_id: CHEBI:21459
alt_id: CHEBI:7079
is_a: CHEBI:21836

[Term]
id: CHEBI:27661
name: N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine
alt_id: CHEBI:21465
alt_id: CHEBI:7083
is_a: CHEBI:21836

[Term]
id: CHEBI:28372
name: N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine
alt_id: CHEBI:7082
alt_id: CHEBI:21464
is_a: CHEBI:21836

[Term]
id: CHEBI:18845
name: 1'-glycosyl-L-tryptophan
is_a: CHEBI:27164
is_a: CHEBI:35269

[Term]
id: CHEBI:35270
name: S-glycosyl amino acid
synonym: "S-glycosyl amino acids" RELATED [ChEBI:]
synonym: "S-glycosyl amino acid" EXACT [ChEBI:]
is_a: CHEBI:35258
is_a: CHEBI:35275

[Term]
id: CHEBI:35272
name: O-glycosyl amino acid
alt_id: CHEBI:21956
alt_id: CHEBI:35271
synonym: "O-glycosyl amino acid" EXACT [ChEBI:]
synonym: "O-glycosyl amino acids" RELATED [ChEBI:]
is_a: CHEBI:35258

[Term]
id: CHEBI:40861
name: (2S,5S)-2-amino-5-(3-fluoro-beta-D-ribofuranosyloxy)-5-hydroxypentanoic acid
is_a: CHEBI:35272
is_a: CHEBI:37143
is_a: CHEBI:33704

[Term]
id: CHEBI:21993
name: O(4)-glycosyl-L-hydroxyproline
is_a: CHEBI:24741
is_a: CHEBI:35272

[Term]
id: CHEBI:21994
name: 5-glycosyloxy-L-lysine
synonym: "O(5)-glycosyl-L-hydroxylysine" RELATED [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:35272

[Term]
id: CHEBI:37564
name: 5-(beta-D-galactosyloxy)-L-lysine
alt_id: CHEBI:37561
alt_id: CHEBI:20531
synonym: "C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC(CN)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H26N2O7/c1-6-10(17)11(18)9(5-16)22-13(6)21-7(4-14)2-3-8(15)12(19)20/h6-11,13,16-18H,2-5,14-15H2,1H3,(H,19,20)/t6-,7?,8+,9-,10-,11+,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJQSMIOYQFKYHY-VWIOECANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21994

[Term]
id: CHEBI:21957
name: O-glycosyl-L-serine
synonym: "O-glycosyl-L-serine" EXACT [ChEBI:]
synonym: "O-glycosyl-L-serines" RELATED [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:35272

[Term]
id: CHEBI:37556
name: O-(alpha-D-mannosyl)-L-serine
def: "A O-glycosyl-L-serine that has formula C9H17NO8." []
synonym: "O-Mannopyranosylserine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid" RELATED [IUPAC:]
synonym: "O-(alpha-D-mannopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Man-ser" RELATED [ChEBI:]
synonym: "O-Mannopyranosyl-L-serine" RELATED [ChemIDplus:]
synonym: "3-O-(alpha-D-mannopyranosyl)-L-serine" RELATED [ChEBI:]
synonym: "C9H17NO8" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGTOXWOVJAONKK-DHGOSONXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21957

[Term]
id: CHEBI:21958
name: O-glycosyl-L-threonine
is_a: CHEBI:26987
is_a: CHEBI:35272

[Term]
id: CHEBI:37557
name: O-(alpha-D-mannosyl)-L-threonine
def: "A O-glycosyl-L-threonine that has formula C10H19NO8." []
synonym: "O-Mannopyranosylthreonine" RELATED [ChemIDplus:]
synonym: "O-Man-thr" RELATED [ChemIDplus:]
synonym: "O-Mannopyranosyl-L-threonine" RELATED [ChemIDplus:]
synonym: "O-alpha-D-mannopyranosyl-L-threonine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid" RELATED [IUPAC:]
synonym: "O-(alpha-D-mannopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19NO8" RELATED FORMULA [ChemIDplus:]
synonym: "CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3?,4-,5+,6-,7+,8+,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHIKRLNYEAMDOC-NMYAPSBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21958

[Term]
id: CHEBI:21990
name: O(4')-glycosyl-L-tyrosine
is_a: CHEBI:27177
is_a: CHEBI:35272

[Term]
id: CHEBI:24109
name: fructosyllysine
def: "A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine." []
synonym: "epsilon-fructosyl-L-lysine" RELATED [ChEBI:]
synonym: "Fructosyl-lysine" RELATED [ChemIDplus:]
synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose" RELATED [IUPAC:]
synonym: "Fructose lysine" RELATED [ChemIDplus:]
synonym: "epsilon-Fructoselysine" RELATED [ChemIDplus:]
synonym: "C12H24N2O7" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFSYFTQDGRDJNV-AYHFEMFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24103
is_a: CHEBI:35258
relationship: is_conjugate_base_of CHEBI:61393

[Term]
id: CHEBI:24108
name: fructosylglycine
def: "A fructosamine that has formula C8H15NO7." []
synonym: "Fructosyl-glycine" RELATED [ChemIDplus:]
synonym: "Fructoseglycine" RELATED [ChemIDplus:]
synonym: "Fructose glycine" RELATED [ChemIDplus:]
synonym: "N-(1-deoxy-D-fructos-1-yl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(carboxymethyl)amino]-1-deoxy-D-fructose" RELATED [IUPAC:]
synonym: "C8H15NO7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGUYJMQMTNJNFS-LPBLVHEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24103
is_a: CHEBI:35258
is_a: CHEBI:24373

[Term]
id: CHEBI:28920
name: N-acetylmuramoyl-L-alanine
alt_id: CHEBI:7213
alt_id: CHEBI:21541
def: "A glyco-amino acid compound consisting of an N-acetylmuramoyl group attached to L-alanine via an amide linkage." []
synonym: "2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-muramoyl-L-alanine" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylmuramoyl-Ala" RELATED [KEGG COMPOUND:]
synonym: "C14H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "C14H24N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICMUIFDBEVJCQA-GFBFODDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35258
relationship: is_conjugate_acid_of CHEBI:62542

[Term]
id: CHEBI:28616
name: carbamic acid
alt_id: CHEBI:44573
alt_id: CHEBI:23002
alt_id: CHEBI:3386
alt_id: CHEBI:22504
def: "An amino acid that has formula CH3NO2." []
synonym: "Carbamidsaeure" RELATED [ChEBI:]
synonym: "Aminoameisensaeure" RELATED [ChEBI:]
synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBAMIC ACID" EXACT [PDBeChem:]
synonym: "Carbamic acid" EXACT [KEGG COMPOUND:]
synonym: "Carbamate" RELATED [KEGG COMPOUND:]
synonym: "Aminoformic acid" RELATED [KEGG COMPOUND:]
synonym: "CH3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709
relationship: is_conjugate_acid_of CHEBI:13941

[Term]
id: CHEBI:37017
name: carboxyamino group
synonym: "HOOC-NH-" RELATED [IUPAC:]
synonym: "carboxyamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH-COOH" RELATED [IUPAC:]
synonym: "CH2NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:45379
name: methylcarbamic acid
alt_id: CHEBI:38464
alt_id: CHEBI:45374
def: "An amino acid consisting of carbamic acid having an N-methyl substituent." []
synonym: "N-methylcarbamic acid" RELATED [ChEBI:]
synonym: "Methylcarbamidsaeure" RELATED [ChEBI:]
synonym: "Monomethyl carbamate" RELATED [ChemIDplus:]
synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylcarbamate" RELATED [ChemIDplus:]
synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFEJKYYYVXYMMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:2653
name: aminocarb
def: "A carbamate ester that has formula C11H16N2O2." []
synonym: "Matacil" RELATED [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)-m-tolyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "4-(dimethylamino)-3-methylphenyl N-methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Dimethylamino)-3-cresyl methylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "Aminocarb" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)-3-methylphenol methyl carbamate" RELATED [NIST Chemistry WebBook:]
synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccc(N(C)C)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMIDOCRTMDIQIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:34556
name: bendiocarb
def: "A carbamate ester that has formula C11H13NO4." []
synonym: "2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bendiocarb" EXACT [KEGG COMPOUND:]
synonym: "2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" RELATED [ChEBI:]
synonym: "C11H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2OC(C)(C)Oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEGGRYVFLWGFHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:3390
name: carbaryl
def: "A carbamate ester that has formula C12H11NO2." []
synonym: "Carbaryl" EXACT [KEGG COMPOUND:]
synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbaril" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-1-naphthyl carbamate" RELATED [ChemIDplus:]
synonym: "1-Naphthalenol, methylcarbamate" RELATED [ChemIDplus:]
synonym: "1-Naphthyl N-methylcarbamate" RELATED [ChEBI:]
synonym: "N-Methyl-alpha-naphthylurethan" RELATED [ChemIDplus:]
synonym: "1-Naphthalenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "Sevin" RELATED [ChemIDplus:]
synonym: "alpha-Naphthyl N-methylcarbamate" RELATED [ChEBI:]
synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVXBEEMKQHEXEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38483
name: ethiofencarb
def: "A carbamate ester that has formula C11H15NO2S." []
synonym: "2-[(ethylsulfanyl)methyl]phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Ethylthio-o-tolyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-((Ethylthio)methyl)phenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-((Ethylthio)methyl)phenol methylcarbamate" RELATED [ChemIDplus:]
synonym: "Croneton" RELATED [ChemIDplus:]
synonym: "alpha-(Ethylthio)-o-tolyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCc1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:34304
name: fenobucarb
def: "A carbamate ester that has formula C12H17NO2." []
synonym: "BPMC" RELATED [KEGG COMPOUND:]
synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylcarbamic acid o-sec-butylphenyl ester" RELATED [ChemIDplus:]
synonym: "2-(1-methylpropyl)phenyl methylcarbamate" RELATED [IUPAC:]
synonym: "2-sec-Butylphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:]
synonym: "Fenobucarb" EXACT [KEGG COMPOUND:]
synonym: "2-sec-Butylphenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIRFUJHNVNOBMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38491
name: formetanate
def: "A carbamate ester that has formula C11H15N3O2." []
synonym: "N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester" RELATED [ChemIDplus:]
synonym: "3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cccc(c1)N=CN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMFNNCGOSPBBAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38505
name: isoprocarb
def: "A carbamate ester that has formula C11H15NO2." []
synonym: "o-Isopropylphenol methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenol methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-(propan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isopropylphenyl methylcarbamate" RELATED [IUPAC:]
synonym: "N-Methyl-2-isopropylphenylcarbam" RELATED [NIST Chemistry WebBook:]
synonym: "o-Cumenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenyl methylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "o-Cumenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "o-Isopropylphenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "o-Isopropylphenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)Oc1ccccc1C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38508
name: methiocarb
def: "A carbamate ester that has formula C11H15NO2S." []
synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylthio-3,5-xylyl methylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cc(C)c(SC)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:6835
name: methomyl
def: "A carbamate ester that has formula C5H10N2O2S." []
synonym: "1-(Methylthio)ethylideneamino methylcarbamate" RELATED [ChemIDplus:]
synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" RELATED [ChemIDplus:]
synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" RELATED [ChemIDplus:]
synonym: "Methomyl" EXACT [KEGG COMPOUND:]
synonym: "Methomyl lannate" RELATED [NIST Chemistry WebBook:]
synonym: "Lannate" RELATED [ChemIDplus:]
synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C5H10N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHXUZOCRWCRNSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38548
name: thiodicarb
def: "An organic sulfide that has formula C10H18N4O4S3." []
synonym: "Bismethomyl thioether" RELATED [ChemIDplus:]
synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" RELATED [ChemIDplus:]
synonym: "C10H18N4O4S3" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAKXBZPQTXCKRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16385
is_a: CHEBI:23003

[Term]
id: CHEBI:38537
name: metolcarb
def: "A carbamate ester that has formula C9H11NO2." []
synonym: "3-methylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Tolyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "m-Cresyl ester of N-methylcarbamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "m-Methylphenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "Dicresyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "Metacrate" RELATED [ChemIDplus:]
synonym: "3-Tolyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "m-Cresyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3-Methylphenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3-Tolyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "m-Cresyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "m-Tolyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "Methylcarbamic acid m-tolyl ester" RELATED [ChemIDplus:]
synonym: "C9H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cccc(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOEYXMAFNDNNED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38539
name: oxamyl
def: "A carbamate ester that has formula C7H13N3O3S." []
synonym: "2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime" RELATED [NIST Chemistry WebBook:]
synonym: "Dioxamyl" RELATED [ChemIDplus:]
synonym: "N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid" RELATED [NIST Chemistry WebBook:]
synonym: "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl N',N'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidate" RELATED [ChemIDplus:]
synonym: "S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C7H13N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)ON=C(SC)C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZAUOCCYDRDERY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:34938
name: propoxur
def: "A carbamate ester that has formula C11H15NO3." []
synonym: "Aprocarb" RELATED [KEGG COMPOUND:]
synonym: "2-Isopropoxyphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:]
synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Isopropoxyphenyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "2-(1-methylethoxy)phenyl methylcarbamate" RELATED [IUPAC:]
synonym: "Propoxur" EXACT [KEGG COMPOUND:]
synonym: "Baygon" RELATED [ChemIDplus:]
synonym: "C11H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccccc1OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISRUGXGCCGIOQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:35048
name: xylylcarb
def: "A carbamate ester that has formula C10H13NO2." []
synonym: "Methylcarbamic acid 3,4-xylyl ester" RELATED [ChemIDplus:]
synonym: "Meobal" RELATED [KEGG COMPOUND:]
synonym: "3,4-Dimethylphenol methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,4-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "Xylylcarb" EXACT [KEGG COMPOUND:]
synonym: "3,4-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dimethylphenyl methylcarbamate" RELATED [KEGG COMPOUND:]
synonym: "3,4-Xylyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCJYTPVNMWIZCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38571
name: XMC
def: "A carbamate ester that has formula C10H13NO2." []
synonym: "3,5-Xylenol, methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Xmc" RELATED [ChemIDplus:]
synonym: "3,5-Xylyl methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Xylyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "3,5-Xylenyl N-methylcarbamate" RELATED [ChemIDplus:]
synonym: "N-Methyl-3,5-xylyl carbamate" RELATED [ChemIDplus:]
synonym: "3,5-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylcarbamic acid 3,5-xylyl ester" RELATED [ChemIDplus:]
synonym: "C10H13NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38544
name: dimethylcarbamic acid
def: "An amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen." []
synonym: "N,N-dimethylcarbamic acid" RELATED [ChEBI:]
synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWLVWMUCHSLGSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:8248
name: pirimicarb
def: "A carbamate ester that has formula C11H18N4O2." []
synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester" RELATED [ChemIDplus:]
synonym: "Pirimicarb" EXACT [KEGG COMPOUND:]
synonym: "C11H18N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:38338

[Term]
id: CHEBI:16698
name: cyanamide
alt_id: CHEBI:23418
alt_id: CHEBI:3967
alt_id: CHEBI:14036
alt_id: CHEBI:41585
def: "A nitrile that has formula CH2N2." []
synonym: "NH2CN" RELATED [ChEBI:]
synonym: "H2N-C#N" RELATED [ChEBI:]
synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanamide" EXACT [KEGG COMPOUND:]
synonym: "Carbodiimide" RELATED [KEGG COMPOUND:]
synonym: "CYANAMIDE" EXACT [PDBeChem:]
synonym: "CH2N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N2/c2-1-3/h2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:45154
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidenecyanamide
is_a: CHEBI:38823
is_a: CHEBI:24436

[Term]
id: CHEBI:27915
name: melamine
alt_id: CHEBI:25178
alt_id: CHEBI:6724
def: "A trimer of cyanamide, with a 1,3,5-triazine skeleton." []
synonym: "2,4,6-Triamino-s-triazine" RELATED [ChemIDplus:]
synonym: "s-Triazinetriamine" RELATED [ChemIDplus:]
synonym: "Cyanuramide" RELATED [ChemIDplus:]
synonym: "sym-triaminotriazine" RELATED [ChEBI:]
synonym: "Cyanurotriamide" RELATED [ChemIDplus:]
synonym: "Cyanurotriamine" RELATED [ChemIDplus:]
synonym: "1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanuric triamide" RELATED [ChemIDplus:]
synonym: "Triaminotriazine" RELATED [ChemIDplus:]
synonym: "1,3,5-triazine-2,4,6-triamine" RELATED [ChEBI:]
synonym: "Melamine" EXACT [KEGG COMPOUND:]
synonym: "2,4,6-Triamino-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C3H6N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38175

[Term]
id: CHEBI:60153
name: melamine cyanurate
def: "A crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid,  held together by an extensive two-dimensional network of hydrogen bonds between the two compounds." []
synonym: "Melamine isocyanurate" RELATED [ChemIDplus:]
synonym: "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine (1:1)" RELATED [ChemIDplus:]
synonym: "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 1,3,5-triazine-2,4,6-triamine (1:1)" RELATED [ChemIDplus:]
synonym: "melamine-cyanuric acid adduct" RELATED [ChEBI:]
synonym: "melamine-cyanuric acid complex" RELATED [ChEBI:]
synonym: "Melamine-cyanuric acid compd" RELATED [ChemIDplus:]
synonym: "1,3,5-triazinane-2,4,6-trione--1,3,5-triazine-2,4,6-triamine (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-Triazine, 2,4,6-triamino-, compd. with s-triazine-triol" RELATED [ChemIDplus:]
synonym: "C6H9N9O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35504

[Term]
id: CHEBI:23003
name: carbamate ester
def: "An ester of carbamic acid." []
synonym: "carbamate esters" RELATED [ChEBI:]
synonym: "carbamates" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:17967
name: urethane
alt_id: CHEBI:9892
alt_id: CHEBI:27225
alt_id: CHEBI:15295
def: "A carbamate ester that has formula C3H7NO2." []
synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl carbamate" RELATED [KEGG COMPOUND:]
synonym: "Urethane" EXACT [KEGG COMPOUND:]
synonym: "carbamic acid ethyl ester" RELATED [ChEBI:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:35812
name: oxfendazole
def: "A sulfoxide that has formula C15H13N3O3S." []
synonym: "methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester" RELATED [ChemIDplus:]
synonym: "OFDZ" RELATED [ChemIDplus:]
synonym: "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:]
synonym: "Fenbendazole sulfoxide" RELATED [ChEBI:]
synonym: "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C15H13N3O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEZZFPOZAYTVHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813
is_a: CHEBI:22715
is_a: CHEBI:23003

[Term]
id: CHEBI:27292
name: vinyl carbamate
def: "A carbamate ester that has formula C3H5NO2." []
synonym: "ethenyl carbamate" RELATED [ChemIDplus:]
synonym: "carbamic acid, vinyl ester" RELATED [ChemIDplus:]
synonym: "vinyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVLANIHJQRZTPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:4868
name: estramustine
synonym: "Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:]
synonym: "estramustina" RELATED INN [ChEBI:]
synonym: "(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:]
synonym: "estramustine" RELATED INN [ChEBI:]
synonym: "estramustinum" RELATED INN [ChEBI:]
synonym: "Estramustine" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:35343

[Term]
id: CHEBI:7514
name: neostigmine
def: "A compound comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor." []
synonym: "Vagostigmine" RELATED [ChemIDplus:]
synonym: "m-Trimethylammoniumphenyldimethylcarbamate" RELATED [ChemIDplus:]
synonym: "Prostigmine" RELATED [ChemIDplus:]
synonym: "Eustigmine" RELATED [ChemIDplus:]
synonym: "(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate" RELATED [ChemIDplus:]
synonym: "3-Trimethylammoniumphenyl N,N-dimethylcarbamate" RELATED [ChemIDplus:]
synonym: "Eustigmin" RELATED [ChemIDplus:]
synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:16664
name: albendazole
alt_id: CHEBI:2545
alt_id: CHEBI:22286
alt_id: CHEBI:13751
def: "A benzimidazole that has formula C12H15N3O2S." []
synonym: "Valbazen" RELATED [ChemIDplus:]
synonym: "5-(propylthio)-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:]
synonym: "Albenza" RELATED [ChemIDplus:]
synonym: "Eskazole" RELATED [ChemIDplus:]
synonym: "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:]
synonym: "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate" RELATED [ChemIDplus:]
synonym: "Proftril" RELATED [ChemIDplus:]
synonym: "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zentel" RELATED [ChemIDplus:]
synonym: "Albendazole" EXACT [KEGG COMPOUND:]
synonym: "C12H15N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:22715

[Term]
id: CHEBI:16959
name: albendazole S-oxide
alt_id: CHEBI:2546
alt_id: CHEBI:13752
alt_id: CHEBI:22287
def: "A sulfoxide that has formula C12H15N3O3S." []
synonym: "methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "albendazole sulfoxide" RELATED [ChemIDplus:]
synonym: "(+-)-albendazole sulfoxide" RELATED [ChemIDplus:]
synonym: "Ricobendazole" RELATED [ChemIDplus:]
synonym: "albendazole oxide" RELATED [ChemIDplus:]
synonym: "Rycobendazole" RELATED [ChemIDplus:]
synonym: "Albendazole S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C12H15N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:40763
name: (R)-albendazole S-oxide
alt_id: CHEBI:38948
alt_id: CHEBI:40755
def: "An albendazole S-oxide that has formula C12H15N3O3S." []
synonym: "methyl {5-[(R)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-LJQANCHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16959

[Term]
id: CHEBI:38950
name: (S)-albendazole S-oxide
def: "An albendazole S-oxide that has formula C12H15N3O3S." []
synonym: "methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-IBGZPJMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16959

[Term]
id: CHEBI:40050
name: amprenavir
alt_id: CHEBI:2684
alt_id: CHEBI:40043
def: "A tetrahydrofuryl ester that has formula C25H35N3O6S." []
synonym: "(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amprenavir" EXACT [KEGG DRUG:]
synonym: "Amprenavir" EXACT [KEGG COMPOUND:]
synonym: "(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate" RELATED [ChemIDplus:]
synonym: "Agenerase" RELATED [ChemIDplus:]
synonym: "C25H35N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47020
is_a: CHEBI:35358
is_a: CHEBI:23003

[Term]
id: CHEBI:10100
name: zafirlukast
def: "An indole that has formula C31H33N3O6S." []
synonym: "Accolate" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide" RELATED [ChEBI:]
synonym: "cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "zafirlukast" RELATED INN [ChemIDplus:]
synonym: "cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate" RELATED [ChemIDplus:]
synonym: "C31H33N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:2555
name: aldicarb
def: "The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active." []
synonym: "aldicarbe" RELATED [ChemIDplus:]
synonym: "Aldicarb" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:]
synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [COMe:]
synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [ChemIDplus:]
synonym: "C7H14N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=NOC(=O)NC)C(C)(C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGLZXHRNAYXIBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38463
name: alanycarb
def: "A carbamate ester that has formula C17H25N3O4S2." []
synonym: "ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate" RELATED [IUPAC:]
synonym: "ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O4S2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\\N=C(\\C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMAUQNJOSOMMHI-JXAWBTAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:3014
name: benfuracarb
def: "A 1-benzofuran that has formula C20H30N2O5S." []
synonym: "Aminofuracarb" RELATED [ChemIDplus:]
synonym: "N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester" RELATED [ChemIDplus:]
synonym: "ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benfuracarb" EXACT [KEGG COMPOUND:]
synonym: "C20H30N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYZBOYWSHKHDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:38830

[Term]
id: CHEBI:38465
name: butocarboxim
def: "A carbamate ester that has formula C7H14N2O2S." []
synonym: "Afiline" RELATED [ChemIDplus:]
synonym: "N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane" RELATED [NIST Chemistry WebBook:]
synonym: "3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:]
synonym: "Butocarboxime" RELATED [ChemIDplus:]
synonym: "3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:]
synonym: "C7H14N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)O\\N=C(\\C)C(C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFNPDDSJBGRXLW-UITAMQMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38470
name: butoxycarboxim
def: "A carbamate ester that has formula C7H14N2O4S." []
synonym: "3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:]
synonym: "N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mesylbutanone O-methylcarbamoyloxime" RELATED [ChemIDplus:]
synonym: "Butoxycarboxime" RELATED [ChEBI:]
synonym: "3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:]
synonym: "C7H14N2O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)ON=C(C)C(C)S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTJBHIROCMPUKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:34611
name: carbofuran
def: "A 1-benzofuran that has formula C12H15NO3." []
synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" RELATED [ChemIDplus:]
synonym: "Furadan" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" RELATED [KEGG COMPOUND:]
synonym: "Carbofuran" EXACT [KEGG COMPOUND:]
synonym: "C12H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:38830

[Term]
id: CHEBI:27953
name: physostigmine
alt_id: CHEBI:26108
alt_id: CHEBI:8187
def: "An indole alkaloid that has formula C15H21N3O2." []
synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eserine" RELATED [KEGG DRUG:]
synonym: "Physostol" RELATED [ChemIDplus:]
synonym: "Antilirium" RELATED [ChemIDplus:]
synonym: "Physostigmine" EXACT [KEGG COMPOUND:]
synonym: "C15H21N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:38958

[Term]
id: CHEBI:38504
name: furathiocarb
def: "A 1-benzofuran that has formula C18H26N2O5S." []
synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate" RELATED [ChemIDplus:]
synonym: "butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deltanit" RELATED [ChemIDplus:]
synonym: "Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate" RELATED [ChemIDplus:]
synonym: "C18H26N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAWJXYBZNNRMNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:38830

[Term]
id: CHEBI:38569
name: trimethacarb
def: "A reaction product comprising from 3.5 to 5 parts by mass of 3,4,5-trimethylphenyl methylcarbamate [CHEBI:38894] to 1 part by mass of 2,3,5-trimethylphenyl methylcarbamate [CHEBI:38893]." []
synonym: "Landrin" RELATED [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [ChemIDplus:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38718
name: mecarbam
def: "An organothiophosphate insecticide that has formula C10H20NO5PS2." []
synonym: "O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate" RELATED [ChemIDplus:]
synonym: "ethyl {[(diethoxyphosphorothioyl)sulfanyl]acetyl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20NO5PS2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)NC(=O)CSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO5PS2/c1-4-13-9(12)10-8(11)7-18-16(17,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDZVHQGXVXPNAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:23003

[Term]
id: CHEBI:38476
name: carbosulfan
def: "A 1-benzofuran that has formula C20H32N2O3S." []
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dibutylaminosulfenylcarbofuran" RELATED [ChemIDplus:]
synonym: "C20H32N2O3S" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:23003

[Term]
id: CHEBI:38893
name: 2,3,5-trimethylphenyl methylcarbamate
synonym: "CNC(=O)Oc1cc(C)cc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYOKZHDTNBDPOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:38894
name: 3,4,5-trimethylphenyl methylcarbamate
synonym: "CNC(=O)Oc1cc(C)c(C)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUQAUAIUNJIIEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:31348
name: capecitabine
def: "A cytidine that has formula C15H22FN3O6." []
synonym: "Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate" RELATED [IUPAC:]
synonym: "capecitabine" RELATED INN [KEGG DRUG:]
synonym: "capecitabinum" RELATED INN [ChEBI:]
synonym: "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xeloda" RELATED BRAND_NAME [DrugBank:]
synonym: "capecitabine" RELATED INN [ChEBI:]
synonym: "pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate" RELATED [ChemIDplus:]
synonym: "Capecitabin" RELATED [ChEBI:]
synonym: "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester" RELATED [KEGG COMPOUND:]
synonym: "capecitabina" RELATED INN [ChEBI:]
synonym: "C15H22FN3O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:37143
is_a: CHEBI:23524

[Term]
id: CHEBI:39981
name: (3S)-tetrahydrofuran-3-yl (1R,2S)-3-[4-((1R)-2-\{[(S)-amino(hydroxy)methyl]oxy\}-2,3-dihydro-1H-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate
relationship: has_parent_hydride CHEBI:41921
is_a: CHEBI:23003
is_a: CHEBI:38275
is_a: CHEBI:47020

[Term]
id: CHEBI:40922
name: N-ethoxycarbonyl-D-phenylalanylprolyl-2-(4-aminobutyl)hydrazine
is_a: CHEBI:26273
is_a: CHEBI:23003
is_a: CHEBI:46783

[Term]
id: CHEBI:40707
name: benzyl 2-[N'-(4-aminobutyl)hydrazinocarbonyl]pyrrolidine-1-carboxylate
is_a: CHEBI:23003
is_a: CHEBI:46783

[Term]
id: CHEBI:43497
name: N(1)-[(3R)-1-((2S)-2-\{[(benzyloxy)carbonyl]amino\}-4-methylpentyl)-4-oxopyrrolidin-3-yl]-N(2)-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide
is_a: CHEBI:25018
is_a: CHEBI:23003
is_a: CHEBI:38275
is_a: CHEBI:46775

[Term]
id: CHEBI:41313
name: allyl \{(1S)-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:38260
is_a: CHEBI:46809
is_a: CHEBI:46940

[Term]
id: CHEBI:39882
name: (1R)-2,2-dimethyl-1-(\{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl\}methyl)propyl (1S)-1-\{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl\}pentylcarbamate
is_a: CHEBI:23003
is_a: CHEBI:38329
is_a: CHEBI:37143
is_a: CHEBI:46810

[Term]
id: CHEBI:41342
name: 1,3-bis-([3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino]carbonyloxy)-2-aminopropane
is_a: CHEBI:23003
is_a: CHEBI:35716
is_a: CHEBI:46845
is_a: CHEBI:24163

[Term]
id: CHEBI:41279
name: 1,3-bis-([3-[3-[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane
is_a: CHEBI:35716
is_a: CHEBI:46845
is_a: CHEBI:23003
is_a: CHEBI:24163

[Term]
id: CHEBI:41202
name: 1,3-bis-([[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane
is_a: CHEBI:23003
is_a: CHEBI:24163
is_a: CHEBI:46845
is_a: CHEBI:35716

[Term]
id: CHEBI:39621
name: 2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate
is_a: CHEBI:23003
is_a: CHEBI:38338
is_a: CHEBI:46920

[Term]
id: CHEBI:41643
name: 1,4-bis-[(Z)-2-carboxy-2-methyl-1,3-dioxan-5-yloxycarbonyl]piperazine
is_a: CHEBI:23003
is_a: CHEBI:46922
is_a: CHEBI:46927

[Term]
id: CHEBI:40430
name: (1S,3R,7S,8S,8aR)-8-(2-\{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl\}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
is_a: CHEBI:46952
is_a: CHEBI:23003
is_a: CHEBI:25477

[Term]
id: CHEBI:38811
name: 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one
def: "A 1,3-benzoxazole that has formula C8H6ClNO3." []
synonym: "6-Chloro-3-(hydroxymethyl)benzoxazol-2(3H)-one" RELATED [ChemIDplus:]
synonym: "6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone" RELATED [ChemIDplus:]
synonym: "6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6ClNO3" RELATED FORMULA [ChemIDplus:]
synonym: "OCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYDBIEBVVJRJRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:23003
is_a: CHEBI:51548

[Term]
id: CHEBI:8121
name: phosalone
def: "A 1,3-benzoxazole that has formula C12H15ClNO4PS2." []
synonym: "Phosalone" EXACT [KEGG COMPOUND:]
synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agria 1060 A" RELATED [KEGG COMPOUND:]
synonym: "3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone" RELATED [NIST Chemistry WebBook:]
synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:]
synonym: "Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester" RELATED [ChemIDplus:]
synonym: "C12H15ClNO4PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:23003
is_a: CHEBI:51548

[Term]
id: CHEBI:46414
name: N-s-butyl-N-[(2R,3S)-3-(\{[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl\}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide
alt_id: CHEBI:519358
alt_id: CHEBI:42890
alt_id: CHEBI:46413
def: "An N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits." []
synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate" RELATED [IUPAC:]
synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl (2S,3R)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:]
synonym: "(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE" RELATED [PDBeChem:]
synonym: "C29H40N2O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYBDPVQMILRSMK-GRXYLYAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47783
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:39911
name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-\{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl\}propyl]carbamate
is_a: CHEBI:47790
is_a: CHEBI:38298
is_a: CHEBI:38418
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:367163
name: darunavir
alt_id: CHEBI:589942
alt_id: CHEBI:39487
def: "An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease  enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors." []
synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "darunavir" RELATED INN [ChemIDplus:]
synonym: "{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester" RELATED [ChEMBL:]
synonym: "N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide" RELATED [ChemIDplus:]
synonym: "TMC114" RELATED [ChEMBL:]
synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate" RELATED [ChemIDplus:]
synonym: "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:]
synonym: "[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester" RELATED [ChEMBL:]
synonym: "darunavirum" RELATED INN [ChemIDplus:]
synonym: "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:]
synonym: "Darunavir" EXACT [ChEMBL:]
synonym: "(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE" RELATED [PDBeChem:]
synonym: "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" RELATED [PDBeChem:]
synonym: "C27H37N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47790
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:43024
name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-\{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-1-benzyl-2-hydroxypropyl]carbamate
is_a: CHEBI:47020
is_a: CHEBI:46940
is_a: CHEBI:26455
is_a: CHEBI:23003

[Term]
id: CHEBI:47631
name: GS-8373
synonym: "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGMTVMSJTCIQMF-AJIIGFCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47790
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:46542
name: 7-\{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl\}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
is_a: CHEBI:39202
is_a: CHEBI:35159
is_a: CHEBI:21731
is_a: CHEBI:23003

[Term]
id: CHEBI:43631
name: (3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate
is_a: CHEBI:46940
is_a: CHEBI:26455
is_a: CHEBI:23003
is_a: CHEBI:47020

[Term]
id: CHEBI:43125
name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-alpha-D-ribofuranosyl)oxy]propyl\}carbamate
is_a: CHEBI:35915
is_a: CHEBI:23003
is_a: CHEBI:19569

[Term]
id: CHEBI:43124
name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)oxy]propyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:19569
is_a: CHEBI:35915

[Term]
id: CHEBI:43763
name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate
is_a: CHEBI:47020
is_a: CHEBI:24922
is_a: CHEBI:26455
is_a: CHEBI:23003

[Term]
id: CHEBI:48494
name: methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate
def: "An amino acid ester that has formula C15H20N2O6." []
synonym: "methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate" RELATED [Patent:]
synonym: "C15H20N2O6" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIPSJKHEYTWZBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:46668

[Term]
id: CHEBI:48392
name: cinacalcet carbamate
def: "A carbamate ester that has formula C23H22F3NO2." []
synonym: "3-[3-(trifluoromethyl)phenyl]propyl [(1R)-1-(1-naphthyl)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-(trifluoromethyl)phenyl)propyl(R)-1(naphthalem-1-yl)ethyl carbamate" RELATED [Patent:]
synonym: "C23H22F3NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWUNPFVHATZKFE-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:48483
name: methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate
def: "A quinoline that has formula C24H26N2O5." []
synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoate" RELATED [Patent:]
synonym: "methyl N-(tert-butoxycarbonyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26N2O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=URJWULOCTKFAJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:23003

[Term]
id: CHEBI:48484
name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate
def: "A quinoline that has formula C24H24N2O5." []
synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)-2-propenoate" RELATED [Patent:]
synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxyquinolin-6-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24N2O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-15H,1-4H3,(H,26,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQLPKBXBGUTNSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:23003

[Term]
id: CHEBI:48493
name: methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate
def: "An amino acid ester that has formula C15H22N2O4." []
synonym: "methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate" RELATED [Patent:]
synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUSXEIQYCSXKPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:23003

[Term]
id: CHEBI:47642
name: 4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl\}carbamate
is_a: CHEBI:23003
is_a: CHEBI:26151

[Term]
id: CHEBI:43927
name: 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline
def: "A morpholine that has formula C28H46N4O3." []
synonym: "CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE" RELATED [PDBeChem:]
synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl {8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mf 268" RELATED [ChemIDplus:]
synonym: "C28H46N4O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJMJXTWMGXRFOM-FKTURHEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785
is_a: CHEBI:23003

[Term]
id: CHEBI:43401
name: benzyl \{(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl\}carbamate
is_a: CHEBI:38099
is_a: CHEBI:23003

[Term]
id: CHEBI:43489
name: benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino\}-3-methylbutyl]-1,3-thiazol-4-yl\}carbonyl)hydrazino]carbonyl\}-3-methylbutyl]carbamate
is_a: CHEBI:35363
is_a: CHEBI:38418
is_a: CHEBI:23003

[Term]
id: CHEBI:49203
name: torcetrapib
def: "A quinoline that has formula C26H25F9N2O4." []
synonym: "(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester" RELATED [ChEBI:]
synonym: "ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H25F9N2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMSGWTNRGKRWGS-NQIIRXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:23003
is_a: CHEBI:37143

[Term]
id: CHEBI:3015
name: benomyl
def: "A benzimidazolamine pesticide that has formula C14H18N4O3." []
synonym: "Benomyl" EXACT [KEGG COMPOUND:]
synonym: "methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol" RELATED [ChemIDplus:]
synonym: "Benlate" RELATED [KEGG COMPOUND:]
synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" RELATED [ChemIDplus:]
synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46984
is_a: CHEBI:22715
is_a: CHEBI:23003

[Term]
id: CHEBI:33421
name: barban
def: "A carbamate ester that has formula C11H9Cl2NO2." []
synonym: "4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorobut-2-ynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "4-chloro-2-butynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:]
synonym: "C11H9Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "ClCC#CCOC(=O)Nc1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCOQHIWZJUDQIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:553827
name: bambuterol
def: "Terbutaline with both of the phenolic hydroxy groups protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." []
synonym: "bambuterol" RELATED INN [ChemIDplus:]
synonym: "(+-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:]
synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bambuterolum" RELATED INN [ChemIDplus:]
synonym: "terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:]
synonym: "Bambuterol" EXACT [ChEMBL:]
synonym: "terbutaline bisdimethylcarbamate" RELATED [ChEBI:]
synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:25990

[Term]
id: CHEBI:59179
name: (R)-bambuterol
def: "The (R)-enantiomer of bambuterol." []
synonym: "bambuterol" RELATED INN [ChemIDplus:]
synonym: "(R)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:]
synonym: "(R)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:]
synonym: "(R)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:]
synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bambuterolum" RELATED INN [ChemIDplus:]
synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:553827

[Term]
id: CHEBI:59180
name: (S)-bambuterol
def: "The (S)-enantiomer of bambuterol." []
synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bambuterol" RELATED INN [ChemIDplus:]
synonym: "(S)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:]
synonym: "(S)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:]
synonym: "(S)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:]
synonym: "bambuterolum" RELATED INN [ChemIDplus:]
synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:553827

[Term]
id: CHEBI:3419
name: carisoprodol
alt_id: CHEBI:330249
def: "The mono-N-isopropyl derivative of meprobamate (which is a significant metabolite), carisoprodol  interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm." []
synonym: "carisoprodol" RELATED INN [ChemIDplus:]
synonym: "2-methyl-2-propyltrimethylene carbamate isopropylcarbamate" RELATED [ChEBI:]
synonym: "N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate" RELATED [ChEBI:]
synonym: "isopropyl meprobamate" RELATED [ChemIDplus:]
synonym: "Carisoprodol" EXACT [KEGG COMPOUND:]
synonym: "(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:]
synonym: "(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester" RELATED [ChemIDplus:]
synonym: "2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:]
synonym: "carisoprodolum" RELATED INN [ChemIDplus:]
synonym: "2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester" RELATED [ChEMBL:]
synonym: "C12H24N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:59334
name: (R)-carisoprodol
def: "The (R)-enantiomer of carisoprodol." []
synonym: "carisoprodol" RELATED INN [ChemIDplus:]
synonym: "(R)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:]
synonym: "(2R)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carisoprodolum" RELATED INN [ChemIDplus:]
synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3419

[Term]
id: CHEBI:59336
name: (S)-carisoprodol
def: "The (S)-enantiomer of carisoprodol." []
synonym: "carisoprodol" RELATED INN [ChemIDplus:]
synonym: "(2S)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:]
synonym: "carisoprodolum" RELATED INN [ChemIDplus:]
synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3419

[Term]
id: CHEBI:3643
name: chlorphenesin carbamate
def: "The carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." []
synonym: "3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate" RELATED [ChemIDplus:]
synonym: "3-(4-chlorophenoxy)-2-hydroxypropyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorphenesin carbamate" EXACT [KEGG COMPOUND:]
synonym: "3-(p-chlorophenoxy)-2-hydroxypropyl carbamate" RELATED [ChemIDplus:]
synonym: "carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester" RELATED [ChEBI:]
synonym: "1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate" RELATED [ChEBI:]
synonym: "3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate" RELATED [ChemIDplus:]
synonym: "C10H12ClNO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKPLBLUECSEIFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003
is_a: CHEBI:36683

[Term]
id: CHEBI:4884
name: ethinamate
alt_id: CHEBI:553538
def: "The 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia." []
synonym: "ethinamate" RELATED INN [ChemIDplus:]
synonym: "1-ethynylcyclohexanol carbamate" RELATED [NIST Chemistry WebBook:]
synonym: "ethinamatum" RELATED INN [ChemIDplus:]
synonym: "1-ethynylcyclohexyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "etinamato" RELATED INN [ChemIDplus:]
synonym: "Ethinamate" EXACT [KEGG COMPOUND:]
synonym: "Aethinyl-cyclohexyl-carbamat" RELATED [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)OC1(CCCCC1)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:4995
name: felbamate
alt_id: CHEBI:250451
def: "The bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy." []
synonym: "Felbamate" EXACT [KEGG COMPOUND:]
synonym: "felbamate" RELATED INN [ChemIDplus:]
synonym: "carbamic acid 2-phenyltrimethylene ester" RELATED [ChEBI:]
synonym: "felbamatum" RELATED INN [ChemIDplus:]
synonym: "felbamato" RELATED INN [ChemIDplus:]
synonym: "2-phenylpropane-1,3-diyl dicarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester" RELATED [ChEMBL:]
synonym: "2-phenyl-1,3-propanediol dicarbamate" RELATED [ChEMBL:]
synonym: "C11H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)OCC(COC(N)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23003

[Term]
id: CHEBI:26789
name: streptothricin
def: "An N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine." []
synonym: "yazumycins" RELATED [ChEBI:]
synonym: "racemomycins" RELATED [ChEBI:]
synonym: "streptothricins" RELATED [ChEBI:]
synonym: "C19H34N8O8" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:23003
is_a: CHEBI:24436
is_a: CHEBI:33256
is_a: CHEBI:24995

[Term]
id: CHEBI:60821
name: streptothricin F
def: "A streptothricin in which the peptide side-chain consists of a single unit of beta-lysine." []
synonym: "racemomycin A" RELATED [ChemIDplus:]
synonym: "4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "yazumycin A" RELATED [ChemIDplus:]
synonym: "streptothricin VI" RELATED [ChemIDplus:]
synonym: "antibiotic S 15-1A" RELATED [ChemIDplus:]
synonym: "streptothricin" RELATED [ChEBI:]
synonym: "C19H34N8O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRAUADCLPJTGSF-VLSXYIQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26789
relationship: is_conjugate_base_of CHEBI:60822

[Term]
id: CHEBI:60828
name: streptothricin D
def: "A streptothricin in which the peptide side-chain consists of 3 units of beta-lysine." []
synonym: "antibiotic OP 2C" RELATED [ChemIDplus:]
synonym: "2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "racemomycin B" RELATED [ChemIDplus:]
synonym: "C31H58N12O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUJTXMVGXDQPNN-OTQKCRDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26789
relationship: is_conjugate_base_of CHEBI:60829

[Term]
id: CHEBI:60826
name: streptothricin acid
def: "Any delta-amino acid obtained by the formal hydrolysis of the lactam group of a streptothricin." []
synonym: "yazumycins acids" RELATED [ChEBI:]
synonym: "yazumycins acid" RELATED [ChEBI:]
synonym: "streptothricin acids" RELATED [ChEBI:]
synonym: "racemomycin acids" RELATED [ChEBI:]
synonym: "racemomycin acid" RELATED [ChEBI:]
synonym: "C19H36N8O9" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35931
is_a: CHEBI:21731
is_a: CHEBI:33256
is_a: CHEBI:24436
is_a: CHEBI:23003

[Term]
id: CHEBI:60823
name: streptothricin F acid
def: "The streptothricin acid obtained by hydrolysis of the lactam group of streptothricin F." []
synonym: "racemomycin A acid" RELATED [ChEBI:]
synonym: "N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "yazumycin A acid" RELATED [ChEBI:]
synonym: "streptothricin acid" RELATED [ChEBI:]
synonym: "streptothricin VI acid" RELATED [ChEBI:]
synonym: "antibiotic S 15-1A acid" RELATED [ChEBI:]
synonym: "C19H36N8O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60826
relationship: is_conjugate_base_of CHEBI:60838

[Term]
id: CHEBI:60830
name: streptothricin D acid
def: "The streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D." []
synonym: "racemomycin B acid" RELATED [ChEBI:]
synonym: "2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-beta-D-gulopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "antibiotic OP 2C acid" RELATED [ChEBI:]
synonym: "C31H60N12O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLWGZGTWTREZQM-UFFKCXTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60826
relationship: is_conjugate_base_of CHEBI:60839

[Term]
id: CHEBI:6997
name: moricizine
alt_id: CHEBI:239866
def: "A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group." []
synonym: "moracizina" RELATED INN [ChemIDplus:]
synonym: "Moricizine" EXACT [KEGG COMPOUND:]
synonym: "moracizinum" RELATED INN [ChemIDplus:]
synonym: "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate" RELATED [ChemIDplus:]
synonym: "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate" RELATED [ChEBI:]
synonym: "moracizine" RELATED INN [KEGG DRUG:]
synonym: "[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester" RELATED [ChEMBL:]
synonym: "EN-313" RELATED [ChEMBL:]
synonym: "C22H25N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:38785
is_a: CHEBI:23003

[Term]
id: CHEBI:34970
name: Saxitoxin
is_a: CHEBI:23003

[Term]
id: CHEBI:41221
name: piperazine-1-carboxylic acid
def: "A piperazinecarboxylic acid that has formula C5H10N2O2." []
synonym: "piperazine-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-CARBOXYPIPERAZINE" RELATED [PDBeChem:]
synonym: "C5H10N2O2" RELATED FORMULA [PDBeChem:]
synonym: "OC(=O)N1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFIOZSIHFNEKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48683

[Term]
id: CHEBI:48000
name: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
def: "A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring." []
synonym: "N-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:]
synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHLXDWGVSYMXPL-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37292
relationship: is_conjugate_acid_of CHEBI:58730

[Term]
id: CHEBI:52496
name: phenylcarbamic acid
def: "An amino acid that has formula C7H7NO2." []
synonym: "Phenylcarbamidsaeure" RELATED [ChemIDplus:]
synonym: "phenylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbanilsaeure" RELATED [ChemIDplus:]
synonym: "Carbanilic acid" RELATED [ChemIDplus:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWXJULSLLONQHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:35931
name: delta-amino acid
synonym: "delta-amino acids" RELATED [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:15887
name: 5-aminopentanoic acid
alt_id: CHEBI:12111
alt_id: CHEBI:2037
alt_id: CHEBI:20549
def: "An amino-fatty acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist." []
synonym: "5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-n-valeric acid" RELATED [ChEBI:]
synonym: "delta-Amino-n-valeric acid" RELATED [ChemIDplus:]
synonym: "delta-aminovaleric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-Aminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "5-Aminovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "5-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35931
is_a: CHEBI:59758

[Term]
id: CHEBI:27713
name: (5S)-5-amino-3-oxohexanoic acid
alt_id: CHEBI:18761
alt_id: CHEBI:11054
alt_id: CHEBI:408
def: "A delta-amino acid that has formula C6H11NO3." []
synonym: "(5S)-5-amino-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-5-amino-3-oxohexanoate" RELATED [ChEBI:]
synonym: "(S)-5-amino-3-oxo-hexanoic acid" RELATED [UniProt:]
synonym: "(S)-5-Amino-3-oxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:35931

[Term]
id: CHEBI:49268
name: 5-amino-2-oxopentanoic acid
def: "The 2-oxo-5-amino derivative of valeric acid." []
synonym: "5-amino-2-oxovaleric acid" RELATED [ChEBI:]
synonym: "5-amino-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35931
relationship: is_conjugate_acid_of CHEBI:17572

[Term]
id: CHEBI:35958
name: epsilon-amino acid
synonym: "epsilon-amino acids" RELATED [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:17534
name: 6-amino-2-oxohexanoic acid
alt_id: CHEBI:2170
alt_id: CHEBI:12205
alt_id: CHEBI:20701
def: "An epsilon-amino acid that has formula C6H11NO3." []
synonym: "6-amino-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-6-aminocaproate" RELATED [KEGG COMPOUND:]
synonym: "6-Amino-2-oxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "6-amino-2-oxohexanoic acid" EXACT [UniProt:]
synonym: "2-oxo-6-aminocaproate" RELATED [ChEBI:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35958

[Term]
id: CHEBI:16586
name: 6-aminohexanoic acid
alt_id: CHEBI:40458
alt_id: CHEBI:227755
alt_id: CHEBI:2171
def: "An amino fatty acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator." []
synonym: "Aminocaproic acid" RELATED [ChemIDplus:]
synonym: "EACA" RELATED [NIST Chemistry WebBook:]
synonym: "acido aminocaproico" RELATED INN [ChemIDplus:]
synonym: "acidum aminocaproicum" RELATED INN [ChemIDplus:]
synonym: "6-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caproamin" RELATED BRAND_NAME [ChEBI:]
synonym: "epsilon-aminohexanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Epsicaprom" RELATED BRAND_NAME [DrugBank:]
synonym: "acide aminocaproque" RELATED INN [ChemIDplus:]
synonym: "epsilon-Ahx" RELATED [ChEBI:]
synonym: "epsilon-aminocaproic acid" RELATED [NIST Chemistry WebBook:]
synonym: "6-AMINOHEXANOIC ACID" EXACT [PDBeChem:]
synonym: "AMICAR" RELATED [ChEMBL:]
synonym: "AMINOCAPROIC" RELATED [ChEMBL:]
synonym: "6-Aminocaproic acid" RELATED [KEGG COMPOUND:]
synonym: "Epsilcapramine" RELATED [KEGG COMPOUND:]
synonym: "6-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35958
is_a: CHEBI:59758
relationship: is_conjugate_acid_of CHEBI:32396

[Term]
id: CHEBI:53698
name: N-(2,4-dinitrophenyl)aminohexanoic acid
def: "A compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6." []
synonym: "2,4-dinitrophenyl-epsilon-aminocaproic acid" RELATED [ChEBI:]
synonym: "Dnp-aminocaproic acid" RELATED [ChemIDplus:]
synonym: "Dnp-epsilon-aminocaproate" RELATED [ChemIDplus:]
synonym: "DNP-Cap" RELATED [ChEBI:]
synonym: "6-[(2,4-dinitrophenyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-N-(2,4-Dinitrophenyl)aminohexanoic acid" RELATED [ChemIDplus:]
synonym: "C12H15N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYUWUKIAUDIXCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:44604
name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid
def: "An N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent." []
synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18N2O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51569
relationship: is_conjugate_acid_of CHEBI:44515

[Term]
id: CHEBI:58988
name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproyl group
def: "The substituent group formed from 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." []
synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "NP-caproyl" RELATED [ChEBI:]
synonym: "C14H17N2O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:15830
name: 8-amino-7-oxononanoic acid
alt_id: CHEBI:20808
alt_id: CHEBI:2308
def: "The 8-amino-7-oxo derivative of nonanoic acid." []
synonym: "8-Amino-7-oxononanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:12266
is_a: CHEBI:35983
is_a: CHEBI:33709

[Term]
id: CHEBI:35987
name: diamino acid
is_a: CHEBI:33709

[Term]
id: CHEBI:904
name: 2,4-diaminopentanoic acid
def: "A diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions." []
synonym: "2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35987
relationship: is_conjugate_acid_of CHEBI:16594
relationship: is_conjugate_base_of CHEBI:58935

[Term]
id: CHEBI:4280
name: (2R,4S)-2,4-diaminopentanoic acid
def: "The (2R,4S)-diastereomer of 2,4-diaminopentanoic acid" []
synonym: "(2R,4S)-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "(2R,4S)-2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:904
relationship: is_conjugate_acid_of CHEBI:15601
relationship: is_conjugate_base_of CHEBI:58697

[Term]
id: CHEBI:15613
name: (3S)-3,6-diaminohexanoic acid
alt_id: CHEBI:206
alt_id: CHEBI:10885
alt_id: CHEBI:18564
def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration." []
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3,6-Diaminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "L-beta-Lysine" RELATED [KEGG COMPOUND:]
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [UniProt:]
synonym: "L-beta-lysine" RELATED [ChEBI:]
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [ChEBI:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
is_a: CHEBI:35987
relationship: is_conjugate_base_of CHEBI:57434
is_a: CHEBI:25095

[Term]
id: CHEBI:15616
name: (3S,5S)-3,5-diaminohexanoic acid
alt_id: CHEBI:10894
alt_id: CHEBI:220
alt_id: CHEBI:13065
alt_id: CHEBI:18574
def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration." []
synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,5S)-3,5-diaminocaproic acid" RELATED [ChEBI:]
synonym: "L-erythro-3,5-diaminohexanoic acid" RELATED [ChEBI:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
is_a: CHEBI:35987
relationship: is_conjugate_base_of CHEBI:57436

[Term]
id: CHEBI:18383
name: 3-aminoalanine
alt_id: CHEBI:19309
alt_id: CHEBI:11419
alt_id: CHEBI:876
def: "A diamino acid that has formula C3H8N2O2." []
synonym: "2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diaminopropanoic acid" RELATED [ChEBI:]
synonym: "2,3-diaminopropionic acid" RELATED [ChEBI:]
synonym: "2,3-diaminopropanoic acid" RELATED [UniProt:]
synonym: "2,3-Diaminopropionate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35987
relationship: is_conjugate_acid_of CHEBI:49983

[Term]
id: CHEBI:16303
name: 3-amino-L-alanine
alt_id: CHEBI:6153
alt_id: CHEBI:21190
def: "The 3-amino derivative of L-alanine." []
synonym: "L-2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,3-Diaminopropionate" RELATED [KEGG COMPOUND:]
synonym: "L-2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "L-2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:]
synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:13043
is_a: CHEBI:18383

[Term]
id: CHEBI:48950
name: L-2,4-diaminobutyric acid
alt_id: CHEBI:6154
alt_id: CHEBI:21192
def: "A diamino acid that has formula C4H10N2O2." []
synonym: "(S)-2,4-diaminobutanoic acid" RELATED [ChemIDplus:]
synonym: "L-diaminobutyric acid" RELATED [ChemIDplus:]
synonym: "alpha,gamma-Diaminobutyrate" RELATED [KEGG COMPOUND:]
synonym: "L-2,4-Diaminobutyrate" RELATED [KEGG COMPOUND:]
synonym: "L-2,4-Diaminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2,4-diaminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,4-diaminobutanoic acid" RELATED [ChEBI:]
synonym: "C4H10N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58761
relationship: is_conjugate_acid_of CHEBI:16028
is_a: CHEBI:35987
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:25094
name: lysine
def: "A diamino acid that has formula C6H14N2O2." []
synonym: "Lysin" RELATED [ChEBI:]
synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI:]
synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32563
relationship: is_conjugate_base_of CHEBI:32564
is_a: CHEBI:35987

[Term]
id: CHEBI:16855
name: D-lysine
alt_id: CHEBI:42062
alt_id: CHEBI:4203
alt_id: CHEBI:21046
alt_id: CHEBI:12994
def: "The D-enantiomer of the alpha-amino acid lysine." []
synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Lysin" RELATED [ChEBI:]
synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-LYSINE" EXACT [PDBeChem:]
synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Lysine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32556
relationship: is_conjugate_base_of CHEBI:32557
is_a: CHEBI:25094
is_a: CHEBI:16733

[Term]
id: CHEBI:32561
name: N(2)-D-lysino group
synonym: "N(2)-D-lysino" RELATED [JCBN:]
synonym: "N(alpha)-D-lysino" RELATED [ChEBI:]
synonym: "-D-Lys" RELATED [ChEBI:]
synonym: "[(1R)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32566

[Term]
id: CHEBI:32562
name: N(6)-D-lysino group
synonym: "N(6)-D-lysino" RELATED [JCBN:]
synonym: "[(5R)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32567

[Term]
id: CHEBI:18019
name: L-lysine
alt_id: CHEBI:13135
alt_id: CHEBI:21351
alt_id: CHEBI:6264
def: "An L-alpha-amino acid; the L-isomer of lysine." []
synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Lys" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-lysine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lysin" RELATED [ChEBI:]
synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED [NIST Chemistry WebBook:]
synonym: "Lysine acid" RELATED [KEGG COMPOUND:]
synonym: "L-Lysine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32550
relationship: is_conjugate_base_of CHEBI:32551
is_a: CHEBI:25094
is_a: CHEBI:15705

[Term]
id: CHEBI:32555
name: N(6)-L-lysino group
synonym: "[(5S)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-L-lysino" RELATED [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32567

[Term]
id: CHEBI:37628
name: desmosine
def: "An aromatic amino acid that has formula C24H40N5O8." []
synonym: "4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H40N5O8" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEVRNHHLCPGNDU-MUGJNUQGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33856

[Term]
id: CHEBI:53014
name: N(6)-carboxymethyl-L-lysine
def: "An L-lysine derivative with a carboxymethyl substituent at the N(6)-position." []
synonym: "N(6)-(carboxymethyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-Carboxymethyllysine" RELATED [ChemIDplus:]
synonym: "N(epsilon)-(Carboxymethyl)lysine" RELATED [ChemIDplus:]
synonym: "N(epsilon)-carboxymethyl-L-lysine" RELATED [ChEBI:]
synonym: "NECML" RELATED [ChemIDplus:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUXSIDPKKIEIMI-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:25095

[Term]
id: CHEBI:42024
name: N(6)-dansyl-L-lysine
def: "An L-lysine derivative with a dansyl group at the N(6)-position." []
synonym: "N(epsilon)-Dansyl-L-lysine" RELATED [ChemIDplus:]
synonym: "Dansyllysine" RELATED [ChemIDplus:]
synonym: "N(6)-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dns-lysine" RELATED [ChemIDplus:]
synonym: "C18H25N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQPRNSWQIAHPMS-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:15705

[Term]
id: CHEBI:32567
name: N(6)-lysino group
synonym: "N(6)-lysino" RELATED [JCBN:]
synonym: "(5-amino-5-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32566
name: N(2)-lysino group
synonym: "N(alpha)-lysino" RELATED [ChEBI:]
synonym: "(5-amino-1-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-lysino" RELATED [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:53078
name: N(6)-(2,4-dinitrophenyl)lysine
def: "A lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." []
synonym: "Epsilon-dnp-lysine" RELATED [ChemIDplus:]
synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:]
synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:]
synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:]
synonym: "N(6)-(2,4-dinitrophenyl)lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:]
synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFKKPUNNTZKBSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35716
is_a: CHEBI:53079

[Term]
id: CHEBI:53080
name: N(6)-(2,4-dinitrophenyl)-L-lysine
def: "An L-lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." []
synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:]
synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:]
synonym: "N(6)-(2,4-dinitrophenyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP-Lys" RELATED [ChEBI:]
synonym: "DNP-L-Lys" RELATED [ChEBI:]
synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:]
synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:]
synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFKKPUNNTZKBSR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53078

[Term]
id: CHEBI:36164
name: amino dicarboxylic acid
synonym: "amino dicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:33709

[Term]
id: CHEBI:23673
name: 2,6-diaminopimelic acid
def: "A seven-carbon dicarboxylic acid with amino aubstituents at C-2 and C-6." []
synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diaminopimelic acid" RELATED [ChemIDplus:]
synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "NC(CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:23671

[Term]
id: CHEBI:16026
name: LL-2,6-diaminopimelic acid
alt_id: CHEBI:21429
alt_id: CHEBI:6341
def: "A 2,6-diaminopimelic acid in which both chiral centres have S configuration." []
synonym: "(2S,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S-(R*,R*))-2,6-diaminoheptanedioic acid" RELATED [ChemIDplus:]
synonym: "(S,S)-2,6-diaminopimelic acid" RELATED [ChEBI:]
synonym: "L,L-2,6-diaminopimelic acid" RELATED [ChEBI:]
synonym: "LL-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "LL-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "LL-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23673
relationship: is_conjugate_acid_of CHEBI:47031

[Term]
id: CHEBI:49004
name: N-acetyl-LL-2,6-diaminopimelic acid
alt_id: CHEBI:21876
alt_id: CHEBI:7410
def: "An amino dicarboxylic acid that has formula C9H16N2O5." []
synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N2-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N6-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N2-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N6-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N6-Acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N6-Acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYVLWJXMCBZDRL-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58767
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:18317

[Term]
id: CHEBI:17279
name: N-succinyl-LL-2,6-diaminopimelic acid
alt_id: CHEBI:21791
alt_id: CHEBI:12618
alt_id: CHEBI:7342
alt_id: CHEBI:12617
alt_id: CHEBI:21792
def: "A tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens." []
synonym: "(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Succinyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N-Succinyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N-Succinyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "N-Succinyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:]
synonym: "C11H18N2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLXUWZBUPATPBR-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58087
is_a: CHEBI:27093

[Term]
id: CHEBI:16488
name: meso-2,6-diaminopimelic acid
alt_id: CHEBI:25204
alt_id: CHEBI:10598
def: "The meso-isomer of 2,6-diaminopimelic acid." []
synonym: "(2R,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-diaminoheptanedioic acid" RELATED [ChEBI:]
synonym: "meso-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23673
relationship: is_conjugate_acid_of CHEBI:30308

[Term]
id: CHEBI:20536
name: 5-adenylyl-2-aminoadipic acid
is_a: CHEBI:36164

[Term]
id: CHEBI:28095
name: 2-amino-3-oxoadipic acid
alt_id: CHEBI:19449
alt_id: CHEBI:997
def: "A 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position." []
synonym: "2-amino-3-oxo-hexanedioic acid" RELATED [LIPID MAPS:]
synonym: "2-amino-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-3-oxohexanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-oxoadipate" RELATED [KEGG COMPOUND:]
synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXWZRYKURKEOSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164
is_a: CHEBI:36145

[Term]
id: CHEBI:17475
name: aminomalonic acid
alt_id: CHEBI:13770
alt_id: CHEBI:2656
alt_id: CHEBI:22513
alt_id: CHEBI:42453
def: "An amino dicarboxylic acid that has formula C3H5NO4." []
synonym: "aminopropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminomalonate" RELATED [KEGG COMPOUND:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JINBYESILADKFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:58158

[Term]
id: CHEBI:37024
name: 2-aminoadipic acid
def: "An amino dicarboxylic acid that has formula C6H11NO4." []
synonym: "2-aminoadipic acid" EXACT [ChemIDplus:]
synonym: "2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminoadipic acid" RELATED [ChemIDplus:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164

[Term]
id: CHEBI:37023
name: L-2-aminoadipic acid
alt_id: CHEBI:21201
alt_id: CHEBI:6161
alt_id: CHEBI:46332
def: "The L-enantiomer of 2-aminoadipic acid." []
synonym: "(S)-2-aminohexanedioic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-Aminoadipate" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminohexanedioate" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminoadipate" RELATED [KEGG COMPOUND:]
synonym: "L-alpha-Aminoadipic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37024
relationship: is_conjugate_acid_of CHEBI:58672
relationship: is_conjugate_acid_of CHEBI:17082

[Term]
id: CHEBI:31887
name: N-acetyl-L-2-aminoadipic acid 6-phosphate
def: "An aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position." []
synonym: "N-acetyl-6-oxo-6-(phosphonooxy)-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-acetyl-L-aminoadipyl-delta-phosphate" RELATED [ChEBI:]
synonym: "N2-Acetyl-L-aminoadipyl-delta-phosphate" RELATED [KEGG COMPOUND:]
synonym: "N(2)-acetyl-alpha-aminoadipyl-delta-phosphate" RELATED [ChEBI:]
synonym: "C8H14NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSQUJRWIOUMROC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36951
relationship: is_conjugate_acid_of CHEBI:61510

[Term]
id: CHEBI:37025
name: D-2-aminoadipic acid
def: "A 2-aminoadipic acid that has formula C6H11NO4." []
synonym: "(2R)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37024

[Term]
id: CHEBI:49259
name: (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid
def: "The (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid." []
synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(1R)-1-carboxyethyl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15602
relationship: is_conjugate_acid_of CHEBI:58799
is_a: CHEBI:36164

[Term]
id: CHEBI:15337
name: beta-alanopine
alt_id: CHEBI:10345
alt_id: CHEBI:12390
alt_id: CHEBI:22824
def: "An amino dicarboxylic acid that has formula C6H11NO4." []
synonym: "N-(2-carboxyethyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:]
synonym: "beta-Alanopine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36164

[Term]
id: CHEBI:50531
name: (R)-beta-alanopine
def: "The N-(2-carboxyethyl) derivative of L-alanine." []
synonym: "N-(2-carboxyethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(D-1-carboxyethyl)-beta-alanine" RELATED [IUBMB:]
synonym: "(2R)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15337
relationship: is_conjugate_acid_of CHEBI:58825

[Term]
id: CHEBI:50532
name: (S)-beta-alanopine
def: "A beta-alanopine that has formula C6H11NO4." []
synonym: "N-(2-carboxyethyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15337

[Term]
id: CHEBI:857
name: 2,2'-iminodipropanoic acid
def: "An amino dicarboxylic acid that has formula C6H11NO4." []
synonym: "Alanopine" RELATED [KEGG COMPOUND:]
synonym: "2,2'-Iminodipropanoate" RELATED [KEGG COMPOUND:]
synonym: "2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(NC(C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17560
relationship: is_conjugate_acid_of CHEBI:58934
is_a: CHEBI:36164

[Term]
id: CHEBI:37027
name: (R,R)-2,2'-iminodipropanoic acid
def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." []
synonym: "(2R,2'R)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,2'R)-2,2'-iminodipropanoic acid" RELATED [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:857

[Term]
id: CHEBI:37029
name: (S,S)-2,2'-iminodipropanoic acid
def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." []
synonym: "(2S,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:]
synonym: "(2S,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:857

[Term]
id: CHEBI:37028
name: meso-2,2'-iminodipropanoic acid
def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." []
synonym: "(2R,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:]
synonym: "meso-N-(1-carboxyethyl)-alanine" RELATED [UniProt:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:857
relationship: is_conjugate_acid_of CHEBI:37031

[Term]
id: CHEBI:32976
name: 2,3,4,5-tetrahydrodipicolinic acid
def: "An amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions." []
synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "THDPA" RELATED [ChemIDplus:]
synonym: "C7H9NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11408
is_a: CHEBI:36164

[Term]
id: CHEBI:864
name: (S)-2,3,4,5-tetrahydrodipicolinic acid
def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." []
synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:]
synonym: "C7H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16845
is_a: CHEBI:32976

[Term]
id: CHEBI:32975
name: (R)-2,3,4,5-tetrahydrodipicolinic acid
def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." []
synonym: "D-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:]
synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32976

[Term]
id: CHEBI:61702
name: dinoflagellate luciferin
def: "A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer)." []
synonym: "(3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline" RELATED [IUPAC:]
synonym: "(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36736
is_a: CHEBI:36145
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:61706
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:61796

[Term]
id: CHEBI:61707
name: oxidized dinoflagellate luciferin
def: "A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer)." []
synonym: "(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidised dinoflagellate luciferin" RELATED [ChEBI:]
synonym: "(3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline" RELATED [IUPAC:]
synonym: "C33H38N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKAAOSSVJEZNU-LHYWXDRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36736
is_a: CHEBI:36145
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:61708
is_a: CHEBI:15705

[Term]
id: CHEBI:24786
name: iminodiacetic acid
def: "An amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group." []
synonym: "iminodiethanoic acid" RELATED [ChemIDplus:]
synonym: "2,2'-iminodiacetic acid" RELATED [ChemIDplus:]
synonym: "iminodiacetic acid" EXACT [ChemIDplus:]
synonym: "N-(carboxymethyl)glycine" RELATED [ChemIDplus:]
synonym: "bis(carboxymethyl)amine" RELATED [NIST Chemistry WebBook:]
synonym: "IDA" RELATED [ChemIDplus:]
synonym: "aminodiacetic acid" RELATED [ChemIDplus:]
synonym: "iminobis(acetic acid)" RELATED [ChemIDplus:]
synonym: "diglycine" RELATED [ChemIDplus:]
synonym: "diglycocoll" RELATED [ChemIDplus:]
synonym: "C4H7NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:36164
relationship: is_conjugate_acid_of CHEBI:24785

[Term]
id: CHEBI:33705
name: substituted beta-amino acids
alt_id: CHEBI:9302
alt_id: CHEBI:13690
is_a: CHEBI:33709

[Term]
id: CHEBI:3213
name: bumetanide
alt_id: CHEBI:239281
def: "4-Phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease." []
synonym: "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bumetanida" RELATED INN [ChemIDplus:]
synonym: "bumetanide" RELATED INN [ChemIDplus:]
synonym: "3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid" RELATED [ChemIDplus:]
synonym: "bumetanidum" RELATED INN [ChemIDplus:]
synonym: "3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid" RELATED [DrugBank:]
synonym: "3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid" RELATED [ChEMBL:]
synonym: "3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid" RELATED [ChEMBL:]
synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:33709
is_a: CHEBI:22723

[Term]
id: CHEBI:59650
name: amino fatty acid
def: "A fatty acid containing at least one amino substituent." []
synonym: "carboxylated base" RELATED [ChEBI:]
synonym: "amino FA" RELATED [ChEBI:]
synonym: "amino fatty acids" RELATED [ChEBI:]
synonym: "carboxylated bases" RELATED [ChEBI:]
is_a: CHEBI:32952
is_a: CHEBI:33709
is_a: CHEBI:60690
relationship: is_conjugate_acid_of CHEBI:61007

[Term]
id: CHEBI:16865
name: gamma-aminobutyric acid
alt_id: CHEBI:193777
alt_id: CHEBI:1786
alt_id: CHEBI:40483
alt_id: CHEBI:20318
def: "An amino fatty acid composed of butanoic acid with the amino substituent at C-4." []
synonym: "piperidinic acid" RELATED [ChemIDplus:]
synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "omega-aminobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-Aminobuttersaeure" RELATED [NIST Chemistry WebBook:]
synonym: "GABA" RELATED [IUPHAR:]
synonym: "gamma-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-aminobutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "piperidic acid" RELATED [ChemIDplus:]
synonym: "4-aminobutanoic acid" RELATED [UniProt:]
synonym: "4-Aminobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "gamma-Aminobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Aminobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "GAMMA-AMINO-BUTANOIC ACID" RELATED [PDBeChem:]
synonym: "gamma-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminobutanoic acid" RELATED [ChEBI:]
synonym: "4-aminobutyric acid" RELATED [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33707
is_a: CHEBI:59650
is_a: CHEBI:39418
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:30566

[Term]
id: CHEBI:15496
name: 4-aminobutanoyl-CoA
alt_id: CHEBI:11962
alt_id: CHEBI:1787
alt_id: CHEBI:20319
def: "A short-chain amino fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid." []
synonym: "GABA-coenzyme A" RELATED [ChEBI:]
synonym: "gamma-aminobutanoyl-CoA" RELATED [ChEBI:]
synonym: "GABA-CoA" RELATED [ChEBI:]
synonym: "omega-aminobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "4-butyryl-CoA" RELATED [ChEBI:]
synonym: "gamma-aminobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "gamma-aminobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-butyryl-coenzyme A" RELATED [ChEBI:]
synonym: "gamma-aminobutyryl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "omega-aminobutyryl-CoA" RELATED [ChEBI:]
synonym: "4-aminobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHFBTTVZSVBPFP-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57352
is_a: CHEBI:62105
is_a: CHEBI:61905

[Term]
id: CHEBI:43278
name: (1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol
def: "A gamma-aminobutyric acid-based hapten where a 4-substituted benzoyl group is attached to nitrogen." []
synonym: "4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl}amino)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H27NO4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBWILOKKNDYPLX-HBMCJLEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:23480

[Term]
id: CHEBI:59754
name: beta-amino-fatty acid
def: "A fatty acid with an amino substituent at position C-3; constituent of iturinic antibiotics." []
synonym: "beta-amino-fatty acids" RELATED [ChEBI:]
synonym: "beta-amino-fatty acids" RELATED [ChEBI:]
synonym: "beta-amino FA" RELATED [ChEBI:]
synonym: "beta-amino-FA" RELATED [ChEBI:]
synonym: "beta-amino-fatty acid" EXACT [ChEBI:]
is_a: CHEBI:59650

[Term]
id: CHEBI:37081
name: 3-aminobutanoic acid
def: "A beta-amino fatty acid that is butyric acid having the amino group located at position 3." []
synonym: "3-Aminobutyric acid" RELATED [ChemIDplus:]
synonym: "3-aminobutanoic acid" EXACT [ChEBI:]
synonym: "beta-Aminobutyric acid" RELATED [ChemIDplus:]
synonym: "3-methyl-beta-alanine" RELATED [ChEBI:]
synonym: "3-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQEBBZSWEGYTPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:59754

[Term]
id: CHEBI:28317
name: 3-aminobutyryl-CoA
alt_id: CHEBI:1453
alt_id: CHEBI:19964
def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "3-aminobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-aminobutyryl-CoA" EXACT [ChEBI:]
synonym: "3-Aminobutanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62105
is_a: CHEBI:61905

[Term]
id: CHEBI:15512
name: L-3-aminobutanoyl-CoA
alt_id: CHEBI:21209
alt_id: CHEBI:6168
alt_id: CHEBI:13060
def: "A 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-aminobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "L-3-aminobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "S-(L-3-aminobutanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "L-3-Aminobutyryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "L-3-aminobutyryl-CoA" RELATED [UniProt:]
synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28317
relationship: is_conjugate_acid_of CHEBI:57366

[Term]
id: CHEBI:59755
name: alpha-amino fatty acid
def: "A fatty acid with an amino substituent at position C-2." []
synonym: "alpha-amino fatty acids" RELATED [ChEBI:]
synonym: "a-amino fatty acids" RELATED [ChEBI:]
synonym: "a-amino fatty acid" RELATED [ChEBI:]
synonym: "alpha-amino fatty acids" RELATED [ChEBI:]
synonym: "alpha-amino FA" RELATED [ChEBI:]
is_a: CHEBI:59650

[Term]
id: CHEBI:582124
name: myriocin
def: "An amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity." []
synonym: "Thermozymocidin" RELATED [ChemIDplus:]
synonym: "(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H39NO6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(=O)CCCCCC\\C=C\\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZIKIHCNFWXKDY-GNTQXERDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35785
is_a: CHEBI:59755

[Term]
id: CHEBI:59758
name: omega-amino fatty acid
def: "Any fatty acid n atoms long having an amino substituent at position n (omega)." []
synonym: "omega-amino fatty acid" EXACT [ChEBI:]
synonym: "omega-amino fatty acid" EXACT [ChEBI:]
synonym: "omega-amino fatty acids" RELATED [ChEBI:]
synonym: "omega-amino FA" RELATED [ChEBI:]
is_a: CHEBI:59650

[Term]
id: CHEBI:2247
name: 7,8-diaminononanoic acid
def: "An amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development." []
synonym: "7,8-Diaminononanoate" RELATED [KEGG COMPOUND:]
synonym: "7,8-DAP" RELATED [ChEBI:]
synonym: "7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-DAPA" RELATED [ChEBI:]
synonym: "DAPA" RELATED [ChEBI:]
synonym: "7,8-diaminopelargonic acid" RELATED [ChemIDplus:]
synonym: "DAP" RELATED [ChEBI:]
synonym: "C9H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(N)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17830
relationship: is_conjugate_base_of CHEBI:58500
is_a: CHEBI:52448
is_a: CHEBI:59650

[Term]
id: CHEBI:42085
name: (7R,8S)-7,8-diaminononanoic acid
def: "The isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs." []
synonym: "7,8-diaminopelargonic acid" RELATED [ChEBI:]
synonym: "7,8-DIAMINO-NONANOIC ACID" RELATED [PDBeChem:]
synonym: "(7R,8S)-7,8-diaminopelargonic acid" RELATED [ChEBI:]
synonym: "7,8-DAP" RELATED [ChEBI:]
synonym: "(7R,8S)-7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-DAPA" RELATED [ChEBI:]
synonym: "DAPA" RELATED [ChEBI:]
synonym: "DAP" RELATED [ChEBI:]
synonym: "C9H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)[C@H](N)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2247

[Term]
id: CHEBI:19475
name: 2-aminopentanoic acid
def: "An amino fatty acid comprising pentanoic acid having the amino group at the 2-position." []
synonym: "alpha-aminopentanoic acid" RELATED [ChemIDplus:]
synonym: "norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminovaleric acid" RELATED [ChemIDplus:]
synonym: "alpha-DL-aminopentanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminovaleric acids" RELATED [ChEBI:]
synonym: "2-aminopentanoic acids" RELATED [ChEBI:]
synonym: "DL-Norvaline" RELATED [NIST Chemistry WebBook:]
synonym: "2-Aminovaleric acid" RELATED [ChemIDplus:]
synonym: "norvalines" RELATED [ChEBI:]
synonym: "DL-alpha-aminovaleric acid" RELATED [NIST Chemistry WebBook:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359
is_a: CHEBI:33704
is_a: CHEBI:59202
is_a: CHEBI:26666
is_a: CHEBI:59650

[Term]
id: CHEBI:28804
name: D-2-aminopentanoic acid
alt_id: CHEBI:4217
alt_id: CHEBI:20890
def: "An optically active form of 2-aminopentanoic acid having D-configuration." []
synonym: "D-Ape" RELATED [JCBN:]
synonym: "D-Nva" RELATED [ChEBI:]
synonym: "(R)-norvaline" RELATED [ChEBI:]
synonym: "(2R)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Norvaline" RELATED [KEGG COMPOUND:]
synonym: "D-2-Aminovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "D-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19475

[Term]
id: CHEBI:18314
name: L-2-aminopentanoic acid
alt_id: CHEBI:44538
alt_id: CHEBI:6278
alt_id: CHEBI:21205
alt_id: CHEBI:13056
def: "A 2-aminopentanoic acid that has formula C5H11NO2." []
synonym: "(2S)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Aminopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Norvaline" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-norvaline" RELATED [ChEBI:]
synonym: "L-2-aminovaleric acid" RELATED [ChEBI:]
synonym: "L-2-aminopentanoic acid" EXACT [ChEBI:]
synonym: "L-2-aminopentanoic acid" EXACT [UniProt:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19475

[Term]
id: CHEBI:138644
name: 2-amino-5-phosphonopentanoic acid
alt_id: CHEBI:34257
def: "The 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist." []
synonym: "5-phosphononorvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-5-phosphovaleric acid" RELATED [ChemIDplus:]
synonym: "2-Amino-5-phosphonovaleric acid" RELATED [ChemIDplus:]
synonym: "2-Amino-5-phosphopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H12NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOROEQBFPPIACJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:157175
name: enoxacin
alt_id: CHEBI:4796
def: "A 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea." []
synonym: "enoxacinum" RELATED INN [ChemIDplus:]
synonym: "enoxacin" RELATED INN [ChemIDplus:]
synonym: "enoxacino" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "enoxacine" RELATED INN [ChemIDplus:]
synonym: "ENOXACIN" EXACT [ChEMBL:]
synonym: "1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Enoxacin" EXACT [KEGG COMPOUND:]
synonym: "C15H17FN4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:25384
is_a: CHEBI:38101
is_a: CHEBI:33709

[Term]
id: CHEBI:116931
name: nipecotic acid
def: "Piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group." []
synonym: "Piperidine-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "3-piperidinecarboxylic acid" RELATED [ChEBI:]
synonym: "piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLSEXAGTJCILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26148
is_a: CHEBI:33709

[Term]
id: CHEBI:221278
name: (R)-nipecotic acid
def: "The (R)-enantiopmer of nipecotic acid." []
synonym: "(-)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(R)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(3R)-nipecotic acid" RELATED [ChEBI:]
synonym: "(-)-nipecotic acid" RELATED [ChEBI:]
synonym: "(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:]
synonym: "(R)-(-)-nipecotic acid" RELATED [ChEBI:]
synonym: "(3R)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:]
synonym: "(R)-(-)-piperidine-3-carboxylic acid" RELATED [ChEBI:]
synonym: "(R)-(-)-3-piperidinecarboxylic acid" RELATED [ChEBI:]
synonym: "(R)-piperidine-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLSEXAGTJCILF-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:116931

[Term]
id: CHEBI:222169
name: (S)-nipecotic acid
def: "The (S)-enantiomer of nipecotic acid." []
synonym: "(+)-nipecotic acid" RELATED [ChEBI:]
synonym: "(S)-(+)-3-piperidinecarboxylic acid" RELATED [ChEBI:]
synonym: "(S)-(+)-nipecotic acid" RELATED [ChEBI:]
synonym: "(+)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(3S)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(S)-hexahydronicotinic acid" RELATED [ChEBI:]
synonym: "(3S)-piperidine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-nipecotic acid" RELATED [ChEBI:]
synonym: "(S)-Piperidine-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "(3S)-(+)-piperidine-3-carboxylic acid" RELATED [ChEBI:]
synonym: "(+)-piperidine-3-carboxylic acid" RELATED [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLSEXAGTJCILF-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:116931

[Term]
id: CHEBI:60841
name: 2,3-dihydro-3-hydroxyanthranilic acid
def: "An amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group." []
synonym: "6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC1C(O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:22478

[Term]
id: CHEBI:60840
name: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid
def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration." []
synonym: "(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "(5S,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60841

[Term]
id: CHEBI:60850
name: cis-2,3-dihydro-3-hydroxyanthranilic acid
def: "A racemate comprising (2R,3S)- and (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "cis-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "cis-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "rac-(5R,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60842
name: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid
def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration." []
synonym: "(5R,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60841

[Term]
id: CHEBI:60843
name: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid
def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration." []
synonym: "(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60841

[Term]
id: CHEBI:60851
name: trans-2,3-dihydro-3-hydroxyanthranilic acid
def: "A racemate comprising (2R,3R)- and (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "trans-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "rac-(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" RELATED [ChEBI:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60844
name: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid
alt_id: CHEBI:43073
def: "A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration." []
synonym: "(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID" RELATED [PDBeChem:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60841

[Term]
id: CHEBI:60892
name: polyamino carboxylic acid
is_a: CHEBI:33709

[Term]
id: CHEBI:61149
name: 2,3-dihydro-3-oxoanthranilic acid
def: "An oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid." []
synonym: "6-amino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO3" RELATED FORMULA [ChEBI:]
synonym: "NC1C(=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNGLBZLLWEIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754
is_a: CHEBI:33709
relationship: is_conjugate_acid_of CHEBI:61150

[Term]
id: CHEBI:61209
name: N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid
def: "A piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group." []
synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid" RELATED [ChEBI:]
synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2/c21-18-8-6-16(7-9-18)10-13-22-14-11-20(12-15-22,19(23)24)17-4-2-1-3-5-17/h1-9H,10-15,21H2,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MECKFKIUTIDCPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:26148
is_a: CHEBI:48975

[Term]
id: CHEBI:61203
name: anileridine
def: "A piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group." []
synonym: "N-beta-(p-aminophenyl)ethylnormeperidine" RELATED [ChemIDplus:]
synonym: "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine" RELATED [ChemIDplus:]
synonym: "ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate" RELATED [ChemIDplus:]
synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate" RELATED [ChemIDplus:]
synonym: "1-[2-(4-aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "anileridinum" RELATED INN [ChemIDplus:]
synonym: "anileridina" RELATED INN [ChemIDplus:]
synonym: "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate" RELATED [ChemIDplus:]
synonym: "anileridine" RELATED INN [ChemIDplus:]
synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:48630
is_a: CHEBI:48975
relationship: is_conjugate_base_of CHEBI:61207

[Term]
id: CHEBI:22226
name: acylamino acid
def: "An amino acid containing one or more acyl groups." []
synonym: "acyl-amino-acid" RELATED [ChEBI:]
synonym: "acylamino acids" RELATED [ChEBI:]
synonym: "acyl-amino-acids" RELATED [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:51569
name: N-acylamino acid
def: "An acylamino acid in which the acyl group is bonded to the N atom of the amino group." []
synonym: "N-acyl amino acids" RELATED [ChEBI:]
synonym: "N-acyl amino acid" RELATED [ChEBI:]
synonym: "N-acyl-amino-acids" RELATED [ChEBI:]
synonym: "N-acyl-amino-acid" RELATED [ChEBI:]
synonym: "N-acylamino acids" RELATED [ChEBI:]
is_a: CHEBI:22226

[Term]
id: CHEBI:15727
name: carnosine
alt_id: CHEBI:13948
alt_id: CHEBI:23040
alt_id: CHEBI:3428
def: "The N-(beta-alanyl) derivative of L-histidine." []
synonym: "N(alpha)-(beta-alanyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha-(beta-alanyl)-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "Carnosine" EXACT [KEGG COMPOUND:]
synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51569
is_a: CHEBI:25359

[Term]
id: CHEBI:17355
name: (S)-2-acetamido-6-oxopimelic acid
alt_id: CHEBI:7148
alt_id: CHEBI:6155
alt_id: CHEBI:21194
alt_id: CHEBI:13046
def: "A N-acylamino acid that has formula C9H13NO6." []
synonym: "(2S)-2-acetamido-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Acetamido-6-oxoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-L-2-amino-6-oxopimelate" RELATED [KEGG COMPOUND:]
synonym: "L-2-Acetamido-6-oxopimelate" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVHKMLVNOXVQRH-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
is_a: CHEBI:51569
relationship: is_conjugate_acid_of CHEBI:58117

[Term]
id: CHEBI:27470
name: folic acid
alt_id: CHEBI:569217
alt_id: CHEBI:24075
alt_id: CHEBI:42610
alt_id: CHEBI:5140
def: "Folic acid is a form of the water-soluble vitamine B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." []
synonym: "Folsaeure" RELATED [ChEBI:]
synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus:]
synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus:]
synonym: "PGA" RELATED [NIST Chemistry WebBook:]
synonym: "PteGlu" RELATED [NIST Chemistry WebBook:]
synonym: "vitamin Bc" RELATED [ChemIDplus:]
synonym: "vitamin M" RELATED [ChemIDplus:]
synonym: "FOLIC ACID" EXACT [PDBeChem:]
synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:]
synonym: "Folate" RELATED [KEGG COMPOUND:]
synonym: "Folic acid" EXACT [KEGG COMPOUND:]
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pteroylglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI:]
synonym: "C19H19N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37445
is_a: CHEBI:51569
relationship: is_conjugate_acid_of CHEBI:62501

[Term]
id: CHEBI:22526
name: 4-aminofolic acid
def: "A dicarboxylic acid that has formula C19H20N8O5." []
synonym: "4-amino-PGA" RELATED [ChemIDplus:]
synonym: "aminopterin" RELATED [ChemIDplus:]
synonym: "N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" RELATED [ChemIDplus:]
synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminopteroylglutamic acid" RELATED [ChemIDplus:]
synonym: "4-aminofolic acid" EXACT [ChemIDplus:]
synonym: "C19H20N8O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVZGACDUOSZQKY-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:7563
name: N-nicotinoylglycine
def: "An N-acylamino acid having nicotinoyl as the acyl substituent." []
synonym: "Nicotinylglycine" RELATED [KEGG COMPOUND:]
synonym: "N-(Pyridin-3-ylcarbonyl)glycine" RELATED [ChemIDplus:]
synonym: "N-Nicotinylglycine" RELATED [ChemIDplus:]
synonym: "Nicotinoylglycine" RELATED [ChemIDplus:]
synonym: "Nicotinuric acid" RELATED [KEGG COMPOUND:]
synonym: "Nicotinurate" RELATED [KEGG COMPOUND:]
synonym: "C8H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51569

[Term]
id: CHEBI:48927
name: N-acyl-L-alpha-amino acid
alt_id: CHEBI:13240
alt_id: CHEBI:7232
def: "Any L-alpha-amino acid carrying an N-acyl substituent." []
synonym: "N-Acyl-L-amino acid" RELATED [KEGG COMPOUND:]
synonym: "C3H3NO3R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:22226
relationship: is_conjugate_acid_of CHEBI:59874

[Term]
id: CHEBI:33704
name: alpha-amino acid
alt_id: CHEBI:13779
alt_id: CHEBI:2642
alt_id: CHEBI:22442
synonym: "alpha-amino acids" RELATED [ChEBI:]
synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-amino carboxylic acids" RELATED [IUPAC:]
synonym: "alpha-amino acids" RELATED [JCBN:]
synonym: "an alpha-amino acid" RELATED [UniProt:]
synonym: "Amino acid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33709

[Term]
id: CHEBI:15705
name: L-alpha-amino acid
alt_id: CHEBI:21224
alt_id: CHEBI:6175
alt_id: CHEBI:13072
alt_id: CHEBI:13797
alt_id: CHEBI:13243
def: "Any alpha-amino acid having L-configuration at the alpha-carbon." []
synonym: "L-alpha-amino acids" RELATED [ChEBI:]
synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-amino acid" EXACT [IUPAC:]
synonym: "L-2-Amino acid" RELATED [KEGG COMPOUND:]
synonym: "L-Amino acid" RELATED [KEGG COMPOUND:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59814
is_a: CHEBI:33704

[Term]
id: CHEBI:16633
name: L-selenocysteine
alt_id: CHEBI:21385
alt_id: CHEBI:13165
alt_id: CHEBI:49562
alt_id: CHEBI:6298
def: "A selenocysteine that has formula C3H7NO2Se." []
synonym: "(2R)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenocysteine" RELATED [ChemIDplus:]
synonym: "L-Selenozystein" RELATED [ChEBI:]
synonym: "L-Selenocystein" RELATED [ChEBI:]
synonym: "3-selenyl-L-alanine" RELATED [ChemIDplus:]
synonym: "SELENOCYSTEINE" RELATED [PDBeChem:]
synonym: "L-Selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:9093
relationship: is_conjugate_base_of CHEBI:32744
relationship: is_conjugate_acid_of CHEBI:32742

[Term]
id: CHEBI:43433
name: L-alloisoleucine
alt_id: CHEBI:21220
alt_id: CHEBI:43443
alt_id: CHEBI:43430
def: "An alloisoleucine that has formula C6H13NO2." []
synonym: "L-alloisoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "allo-L-isoleucine" RELATED [ChemIDplus:]
synonym: "(2S,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22359
is_a: CHEBI:15705

[Term]
id: CHEBI:35619
name: L-alpha-aminobutyric acid
alt_id: CHEBI:18734
alt_id: CHEBI:46346
alt_id: CHEBI:376
alt_id: CHEBI:35723
def: "An alpha-aminobutyric acid that has formula C4H9NO2." []
synonym: "(-)-2-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "L-alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-butyrine" RELATED [ChemIDplus:]
synonym: "L-2-Aminobuttersaeure" RELATED [ChEBI:]
synonym: "L-alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-2-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "L-(+)-2-aminobutyric acid" RELATED [ChEBI:]
synonym: "(2S)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Aminobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35621
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:28340

[Term]
id: CHEBI:40719
name: L-2-amino-4-methoxy-cis-but-3-enoic acid
alt_id: CHEBI:36245
alt_id: CHEBI:40711
def: "A dehydroamino acid that has formula C5H9N1O3." []
synonym: "(2S,3Z)-2-amino-4-methoxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMB" RELATED [PDBeChem:]
synonym: "L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID" EXACT [PDBeChem:]
synonym: "C5H9N1O3" RELATED FORMULA [PDBeChem:]
synonym: "CO\\C=C/[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLOPMQJRUIOMJO-SWOZAWMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23591

[Term]
id: CHEBI:40673
name: L-2-amino-3-oxobutanoic acid
alt_id: CHEBI:40668
alt_id: CHEBI:35229
def: "A 2-amino-3-oxobutanoic acid that has formula C4H7NO3." []
synonym: "2-AMINO-3-KETOBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "(S)-2-Amino-3-oxobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "L-2-Amino-3-oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17844
relationship: is_conjugate_acid_of CHEBI:16944
is_a: CHEBI:15705

[Term]
id: CHEBI:36076
name: L-topaquinone
def: "A topaquinone that has formula C9H9NO5." []
synonym: "(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "topa quinone" RELATED [ChemIDplus:]
synonym: "6-hydroxydopa quinone" RELATED [ChemIDplus:]
synonym: "topaquinone" RELATED [ChemIDplus:]
synonym: "C9H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGMJSPIGDFKRRO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:36077

[Term]
id: CHEBI:46045
name: L-topaquinone residue
alt_id: CHEBI:46043
alt_id: CHEBI:21187
synonym: "L-topaquinone residue" EXACT [UniProt:]
synonym: "L-2,4,5-TOPAquinone" RELATED [RESID:]
synonym: "L-2',4',5'-topaquinone" RELATED [RESID:]
synonym: "TPQ" RELATED [COMe:]
synonym: "(S)-2-amino-3-(5-hydroxy-2,5-cyclohexadien-1,4-dion-2-yl)propanoic acid" RELATED [RESID:]
synonym: "C9H7NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36079

[Term]
id: CHEBI:50789
name: (3S)-3-hydroxy-L-asparagine
alt_id: CHEBI:40576
def: "The (3S)-hydroxy-derivative of L-asparagine." []
synonym: "(3S)-3-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQTLPSCRBFYDNX-LWMBPPNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:27812
name: Se-methyl-L-selenocysteine
alt_id: CHEBI:22076
alt_id: CHEBI:9067
def: "An L-alpha-amino acid compound having methylselanylmethyl as the side-chain." []
synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:]
synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:]
synonym: "Se-methylselenocysteine" RELATED [ChemIDplus:]
synonym: "Selenohomocysteine" RELATED [ChemIDplus:]
synonym: "Methylselenocysteine" RELATED [ChemIDplus:]
synonym: "Se-methyl-seleno-L-cysteine" RELATED [ChemIDplus:]
synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenium-methylselenocystine" RELATED [ChemIDplus:]
synonym: "Se-Methyl-L-selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:9068
relationship: is_conjugate_acid_of CHEBI:53126
relationship: is_conjugate_base_of CHEBI:53130

[Term]
id: CHEBI:53608
name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine
alt_id: CHEBI:46057
def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." []
synonym: "GalNAcalpha1-Ser" RELATED [ChEBI:]
synonym: "GalNAc(alpha1->O)Ser" RELATED [JCBN:]
synonym: "O-(N-acetyl-alpha-D-galactosaminyl)-L-serine" EXACT [ChEBI:]
synonym: "alpha-D-GalNAc-Ser" RELATED [ChEBI:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REDMNGDGDYFZRE-WKWISIMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:53609
name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine
def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." []
synonym: "GalNAc(alpha1->O)Thr" RELATED [JCBN:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4?,6-,7+,8-,9+,10-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUIFHYPNNRVEKZ-HOLYQXAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:53610
name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine
def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." []
synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Ser" RELATED [JCBN:]
synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H37N3O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMINQIRDFIBNLE-NNRWGFCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:53611
name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine
def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." []
synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Thr" RELATED [JCBN:]
synonym: "C23H39N3O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHUSSJABBZXUFL-ZVYXXJCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:53693
name: 2,5-diiodohistidine
def: "An L-histidine derivative having iodo substituents at the 2- and 5(4)-positions." []
synonym: "diiodohistidine" RELATED [ChEBI:]
synonym: "2,4-diiodo-L-histidine" RELATED [ChEBI:]
synonym: "2,5-diiodo-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-diiodohistidine" RELATED [ChEBI:]
synonym: "C6H7I2N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMELUTBTYDGWOF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24599
is_a: CHEBI:24862
is_a: CHEBI:15705

[Term]
id: CHEBI:53694
name: 5-iodo-L-histidine
def: "An L-histidine derivative having an iodo substituent at the 5-position." []
synonym: "5-iodo-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoiodohistidine" RELATED [ChEBI:]
synonym: "5-Iodo-L-histidine" EXACT [ChemIDplus:]
synonym: "5-iodohistidine" RELATED [ChEBI:]
synonym: "C6H8IN3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1nc[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAKROHZJMPGWQF-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:24862
is_a: CHEBI:24599

[Term]
id: CHEBI:47356
name: 7-chloro-L-tryptophan
def: "An L-tryptophan derivative having a chloro substituent at the 7-position." []
synonym: "7-chloro-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-chlorotryptophan" RELATED [ChEBI:]
synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:47994
is_a: CHEBI:55354

[Term]
id: CHEBI:28397
name: cis-4-hydroxy-L-proline
alt_id: CHEBI:23301
alt_id: CHEBI:10480
def: "L-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration)." []
synonym: "L-allo-hydroxyproline" RELATED [ChemIDplus:]
synonym: "allo-4-hydroxy-L-proline" RELATED [ChemIDplus:]
synonym: "4-cis-L-hydroxyproline" RELATED [ChEBI:]
synonym: "L-cis-4-hydroxyproline" RELATED [ChEBI:]
synonym: "(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:]
synonym: "(4S)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:20392

[Term]
id: CHEBI:29063
name: L-mimosine
alt_id: CHEBI:375
alt_id: CHEBI:18732
alt_id: CHEBI:11029
def: "A L-alpha-amino acid that has formula C8H10N2O4." []
synonym: "(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Mimosine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [ChEBI:]
synonym: "L-mimosine" EXACT [UniProt:]
synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1ccc(=O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58604
is_a: CHEBI:15705

[Term]
id: CHEBI:40520
name: (S)-2-amino-6-boronohexanoic acid
def: "L-Norleucine substituted at C-6 with a borono group." []
synonym: "ABH" RELATED [ChEBI:]
synonym: "2(S)-AMINO-6-BORONOHEXANOIC ACID" RELATED [PDBeChem:]
synonym: "6-(dihydroxyboryl)-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-6-(dihydroxyboryl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:]
synonym: "6-borono-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-6-boronohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14BNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFKKMXCOJQIYAH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:38278
relationship: is_conjugate_acid_of CHEBI:40536

[Term]
id: CHEBI:59356
name: 7-(3-methylbut-2-enyl)-L-tryptophan
def: "An L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan." []
synonym: "7-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLFAGKNOXHVNHG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47994
is_a: CHEBI:15705

[Term]
id: CHEBI:3697
name: cilastatin
alt_id: CHEBI:109454
alt_id: CHEBI:143261
alt_id: CHEBI:41538
def: "The thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with  imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4." []
synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cilastatina" RELATED INN [ChemIDplus:]
synonym: "cilastatine" RELATED INN [ChemIDplus:]
synonym: "cilastatin" RELATED INN [ChemIDplus:]
synonym: "cilastatinum" RELATED INN [ChemIDplus:]
synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine" RELATED [ChEBI:]
synonym: "(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:]
synonym: "(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:]
synonym: "C16H26N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:59512

[Term]
id: CHEBI:609827
name: L-canavanine
alt_id: CHEBI:616834
alt_id: CHEBI:42902
alt_id: CHEBI:3345
def: "L-Homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic." []
synonym: "L-CANAVANINE" EXACT [PDBeChem:]
synonym: "Canavanine" RELATED [KEGG COMPOUND:]
synonym: "C5H12N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCONC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705

[Term]
id: CHEBI:41696
name: N-carboxy-L-methionine
alt_id: CHEBI:41661
alt_id: CHEBI:41748
alt_id: CHEBI:41783
def: "An L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group is substituted by a carboxy group." []
synonym: "N-carboxy-L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-carboxymethionine" RELATED [ChEBI:]
synonym: "C6H11NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](NC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:61923

[Term]
id: CHEBI:41450
name: gamma-carboxy-L-glutamic acid
alt_id: CHEBI:41457
alt_id: CHEBI:41553
alt_id: CHEBI:41486
def: "An L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group." []
synonym: "(3S)-3-amino-1,1,3-propanetricarboxylic acid" RELATED [ChEBI:]
synonym: "gamma-carboxy-glutamic acid zwitterion" RELATED [ChEBI:]
synonym: "Gla" RELATED [ChEBI:]
synonym: "GAMMA-CARBOXY-GLUTAMIC ACID" RELATED [PDBeChem:]
synonym: "(3S)-3-aminopropane-1,1,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H-L-Gla-OH" RELATED [ChEBI:]
synonym: "L-Gla-OH" RELATED [ChEBI:]
synonym: "C6H9NO6" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15705
is_a: CHEBI:27093

[Term]
id: CHEBI:17295
name: L-phenylalanine
alt_id: CHEBI:44885
alt_id: CHEBI:21370
alt_id: CHEBI:45079
alt_id: CHEBI:44851
alt_id: CHEBI:13151
alt_id: CHEBI:6282
def: "The L-enantiomer of phenylalanine." []
synonym: "beta-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "3-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "F" RELATED [ChEBI:]
synonym: "Phe" RELATED [ChEBI:]
synonym: "PHENYLALANINE" RELATED [PDBeChem:]
synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32486
relationship: is_conjugate_base_of CHEBI:32487
is_a: CHEBI:28044
is_a: CHEBI:15705

[Term]
id: CHEBI:47990
name: N-hydroxy-L-phenylalanine
def: "A phenylalanine derivative that has formula C9H11NO3." []
synonym: "N-hydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "ON[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTPJSQTVPKSYCB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58726
is_a: CHEBI:25985

[Term]
id: CHEBI:47991
name: N,N-dihydroxy-L-phenylalanine
def: "A N,N-dihydroxy amino acid that has formula C9H11NO4." []
synonym: "N,N-dihydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBRDXGJPFCEFF-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58727

[Term]
id: CHEBI:49597
name: 3-chloro-L-phenylalanine
alt_id: CHEBI:49596
alt_id: CHEBI:32489
def: "A chloroamino acid that has formula C9H10ClNO2." []
synonym: "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-CHLORO-L-PHENYLALANINE" EXACT [ChEBI:]
synonym: "C9H10ClNO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cccc(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJDJLFDGCUYZMN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23129

[Term]
id: CHEBI:44909
name: 4-fluoro-L-phenylalanine
alt_id: CHEBI:32490
alt_id: CHEBI:44905
def: "A fluoroamino acid that has formula C9H10FNO2." []
synonym: "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10FNO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(F)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWHHYOYVRVGJJY-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24068

[Term]
id: CHEBI:16828
name: L-tryptophan
alt_id: CHEBI:46086
alt_id: CHEBI:13178
alt_id: CHEBI:6310
alt_id: CHEBI:46125
alt_id: CHEBI:46225
alt_id: CHEBI:21407
alt_id: CHEBI:45988
alt_id: CHEBI:184633
def: "The L-enantiomer of tryptophan." []
synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-beta-3-indolylalanine" RELATED [NIST Chemistry WebBook:]
synonym: "TRYPTOPHAN" RELATED [PDBeChem:]
synonym: "L-(-)-tryptophan" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:]
synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-tryptophan" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "Tryptophan" RELATED [KEGG COMPOUND:]
synonym: "L-Tryptophan" EXACT [KEGG COMPOUND:]
synonym: "W" RELATED [ChEBI:]
synonym: "L-tryptophan" EXACT [ChEBI:]
synonym: "Trp" RELATED [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32702
relationship: is_conjugate_base_of CHEBI:32704
is_a: CHEBI:27897
is_a: CHEBI:15705

[Term]
id: CHEBI:32710
name: 1-L-tryptophano group
synonym: "L-tryptophan-1-yl" RELATED [JCBN:]
synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-L-tryptophano" RELATED [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32731

[Term]
id: CHEBI:17895
name: L-tyrosine
alt_id: CHEBI:6313
alt_id: CHEBI:46070
alt_id: CHEBI:21411
alt_id: CHEBI:46161
alt_id: CHEBI:13181
def: "An optically active form of tyrosine having L-configuration." []
synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tyrosin" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST Chemistry WebBook:]
synonym: "L-Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:]
synonym: "TYROSINE" RELATED [PDBeChem:]
synonym: "Tyr" RELATED [ChEBI:]
synonym: "Y" RELATED [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32760
relationship: is_conjugate_base_of CHEBI:32762
is_a: CHEBI:18186
is_a: CHEBI:15705

[Term]
id: CHEBI:32768
name: L-tyrosin-O(4)-yl group
synonym: "L-tyrosin-O(4)-yl" RELATED [JCBN:]
synonym: "4-[(2S)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32788

[Term]
id: CHEBI:44454
name: 3-nitro-L-tyrosine
alt_id: CHEBI:35130
alt_id: CHEBI:44450
def: "A C-nitro compound comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring." []
synonym: "3-nitrotyrosine" RELATED [ChEBI:]
synonym: "3-nitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-nitrotyrosine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid" RELATED [IUPAC:]
synonym: "C9H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBTSQILOGYXGMD-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:46534
name: 3-fluoro-L-tyrosine
alt_id: CHEBI:32769
alt_id: CHEBI:46531
def: "A 3-fluorotyrosine that has formula C9H10FNO3." []
synonym: "3-fluoro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3-FLUOROTYROSINE" RELATED [PDBeChem:]
synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32771

[Term]
id: CHEBI:9605
name: tirofiban
def: "A sulfone that has formula C22H36N2O5S." []
synonym: "tirofiban" RELATED INN [ChEBI:]
synonym: "tirofibanum" RELATED INN [ChEBI:]
synonym: "N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine" RELATED [ChemIDplus:]
synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid" RELATED [IUPAC:]
synonym: "Tirofiban" EXACT [KEGG COMPOUND:]
synonym: "tirofiban" RELATED INN [ChEBI:]
synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H36N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:35850

[Term]
id: CHEBI:50603
name: N-formyl-L-tyrosine
def: "A N-formyl amino acid that has formula C10H11NO4." []
synonym: "N-formyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(formylamino)-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROUWPHMRHBMAFE-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50759

[Term]
id: CHEBI:53678
name: 3-chloro-L-tyrosine
def: "A compound comprising a tyrosine core with a chloro- substituent ortho to the hydroxy group on the benzene ring." []
synonym: "ClY" RELATED [ChEBI:]
synonym: "3-chloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chlorotyrosine" RELATED [ChEBI:]
synonym: "C9H10ClNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACWBBAGYTKWBCD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:23129

[Term]
id: CHEBI:53668
name: 3-bromotyrosine
def: "A compound comprising a tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring." []
synonym: "BrY" RELATED [ChEBI:]
synonym: "3-Bromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Bromo-L-tyrosine" RELATED [ChEBI:]
synonym: "C9H10BrNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGWOSUKIFQMEIF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:22930

[Term]
id: CHEBI:53679
name: N-acetyldichloro-L-tyrosine
def: "A compound comprising an L-tyrosine core with two chloro- substituents at each position ortho to the benzyl hydroxy group; and an acetyl substituent on the nitrogen atom." []
synonym: "N-acetyl-3,5-dichloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "NAcDiCIY" RELATED [ChEBI:]
synonym: "C11H11Cl2NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11Cl2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTXIPSILLOFNY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:53680
name: dihalogenated L-tyrosine
def: "A derivative of L-tyrosine which has two halogeno- substituents on the benzyl moiety." []
synonym: "dihalogenated L-tyrosines" RELATED [ChEBI:]
synonym: "DiX-Tyr" RELATED [ChEBI:]
synonym: "dihalogenated tyrosine" RELATED [ChEBI:]
synonym: "dihalogenated tyrosines" RELATED [ChEBI:]
is_a: CHEBI:27177

[Term]
id: CHEBI:28335
name: 3,5-dibromo-L-tyrosine
alt_id: CHEBI:49561
alt_id: CHEBI:1398
alt_id: CHEBI:19900
def: "A derivative of L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group." []
synonym: "3,5-dibromotyrosine" RELATED [ChEBI:]
synonym: "DiBrY" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3,5-dibromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5 DIBROMOTYROSINE" RELATED [PDBeChem:]
synonym: "3,5-Dibromo-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H9Br2NO3" RELATED FORMULA [ChEBI:]
synonym: "C9H9Br2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COESHZUDRKCEPA-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53680
is_a: CHEBI:22930

[Term]
id: CHEBI:15768
name: 3,5-diiodo-L-tyrosine
alt_id: CHEBI:11710
alt_id: CHEBI:19909
alt_id: CHEBI:46196
alt_id: CHEBI:1405
def: "A derivative of L-tyrosine carrying iodo- substituents at positions C-3 and C-5 of the benzyl group." []
synonym: "3,5-diiodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIT" RELATED [ChemIDplus:]
synonym: "DiIY" RELATED [ChEBI:]
synonym: "diiodotyrosine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" RELATED [IUPAC:]
synonym: "L-3,5-diiodotyrosine" RELATED [ChemIDplus:]
synonym: "3,5-DIIODOTYROSINE" RELATED [PDBeChem:]
synonym: "3,5-Diiodo-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "3,5-Diiodotyrosine" RELATED [KEGG COMPOUND:]
synonym: "L-Diiodotyrosine" RELATED [KEGG COMPOUND:]
synonym: "C9H9I2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53680
relationship: is_conjugate_acid_of CHEBI:57506
is_a: CHEBI:23796

[Term]
id: CHEBI:28016
name: 3,5-dichloro-L-tyrosine
alt_id: CHEBI:19903
alt_id: CHEBI:1400
def: "A derivative of L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group." []
synonym: "DiClY" RELATED [ChEBI:]
synonym: "3,5-dichlorotyrosine" RELATED [ChEBI:]
synonym: "3,5-Dichloro-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H9Cl2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPHURJQUHZHALJ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53680
is_a: CHEBI:23129

[Term]
id: CHEBI:27847
name: 3-iodo-L-tyrosine
alt_id: CHEBI:1562
alt_id: CHEBI:20089
alt_id: CHEBI:43609
def: "A derivative of L-tyrosine carrying an iodo- substituent at position C-3 of the benzyl group." []
synonym: "3-iodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIT" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3-Iodo-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "3-IODO-TYROSINE" RELATED [PDBeChem:]
synonym: "C9H10INO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25400

[Term]
id: CHEBI:53697
name: tyrosine-4-azobenzenearsonate
def: "An L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." []
synonym: "ABA-T" RELATED [ChemIDplus:]
synonym: "L-Tyrosine-4-azobenzenearsonate" RELATED [ChemIDplus:]
synonym: "p-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:]
synonym: "mono(p-azobenzenearsonic acid)tyrosine" RELATED [ChEBI:]
synonym: "L-Tyrosine-p-azobenzenearsonate" RELATED [ChemIDplus:]
synonym: "Azobenzenarsonate-tyrosine" RELATED [ChemIDplus:]
synonym: "Arsanilazotyrosine" RELATED [ChemIDplus:]
synonym: "ABA-Tyr" RELATED [ChEBI:]
synonym: "3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16AsN3O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16AsN3O6/c17-12(15(21)22)7-9-1-6-14(20)13(8-9)19-18-11-4-2-10(3-5-11)16(23,24)25/h1-6,8,12,20H,7,17H2,(H,21,22)(H2,23,24,25)/b19-18+/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTPAIUXEQXVJCO-RUWSDDDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177
is_a: CHEBI:48959

[Term]
id: CHEBI:53741
name: N-acetyltyrosine-4-azobenzenearsonic acid
def: "An L-tyrosine derivative having an Nalpha-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." []
synonym: "mono-azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChEBI:]
synonym: "ABA-L-tyrosine" RELATED [ChEBI:]
synonym: "Azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChemIDplus:]
synonym: "Aba-nat" RELATED [ChemIDplus:]
synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ABA-L-Tyr" RELATED [ChEBI:]
synonym: "ABA-Tyr" RELATED [ChEBI:]
synonym: "N-acetyltyrosine-4-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:]
synonym: "C17H18AsN3O7" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b21-20+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOEPQBSJSKBHBS-IWKHNONTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48959
is_a: CHEBI:27177

[Term]
id: CHEBI:37788
name: O(4)-phospho-L-tyrosine
alt_id: CHEBI:21991
alt_id: CHEBI:45209
alt_id: CHEBI:45158
alt_id: CHEBI:45080
alt_id: CHEBI:8171
alt_id: CHEBI:45187
def: "L-Tyrosine phosphorylated at the phenolic hydroxy group." []
synonym: "O(4)-phosphono-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phosphotyrosine" RELATED [ChEBI:]
synonym: "O-phosphono-L-tyrosine" RELATED [ChEBI:]
synonym: "O-phospho-L-tyrosine" RELATED [ChEBI:]
synonym: "tyrosine phosphate" RELATED [ChEBI:]
synonym: "Phosphotyrosine" RELATED [KEGG COMPOUND:]
synonym: "Phosphonotyrosine" RELATED [KEGG COMPOUND:]
synonym: "C9H12NO6P" RELATED FORMULA [ChEBI:]
synonym: "C9H12NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177
relationship: is_conjugate_acid_of CHEBI:62338
is_a: CHEBI:21968

[Term]
id: CHEBI:17053
name: L-aspartic acid
alt_id: CHEBI:40913
alt_id: CHEBI:40942
alt_id: CHEBI:21247
alt_id: CHEBI:40853
alt_id: CHEBI:6193
def: "The L-enantiomer of aspartic acid." []
synonym: "L-Asparaginsaeure" RELATED [ChEBI:]
synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI:]
synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI:]
synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ASPARTIC ACID" RELATED [PDBeChem:]
synonym: "D" RELATED [ChEBI:]
synonym: "Asp" RELATED [ChEBI:]
synonym: "2-Aminosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22660
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:29991

[Term]
id: CHEBI:48423
name: 3-hydroxy-L-aspartic acid
def: "An aspartic acid derivative in which L-aspartic acid is substituted at position 3 by a hydroxy group." []
synonym: "(2S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:]
synonym: "3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-PIKHSQJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22661

[Term]
id: CHEBI:17576
name: (3R)-3-hydroxy-L-aspartic acid
alt_id: CHEBI:10557
alt_id: CHEBI:676808
alt_id: CHEBI:21287
def: "A 3-hydroxy-L-aspartic acid that has formula C4H7NO5." []
synonym: "erythro-beta-hydroxy-L-aspartic acid" RELATED [ChEBI:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-hydroxy-L-aspartic acid" RELATED [UniProt:]
synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT [ChEBI:]
synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:]
synonym: "erythro-3-Hydroxy-L-aspartic acid" RELATED [KEGG COMPOUND:]
synonym: "L-erythro-beta-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48423
relationship: is_conjugate_acid_of CHEBI:58196
relationship: is_conjugate_acid_of CHEBI:33196

[Term]
id: CHEBI:10696
name: (3S)-3-hydroxy-L-aspartic acid
def: "The (3S)-diastereomer of 3-hydroxy-L-aspartic acid." []
synonym: "(3S)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "L-threo-3-Hydroxyaspartate" RELATED [KEGG COMPOUND:]
synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17838
is_a: CHEBI:48423
relationship: is_conjugate_acid_of CHEBI:57251

[Term]
id: CHEBI:21547
name: N-acetyl-L-aspartic acid
def: "A N-acyl-L-aspartic acid that has formula C6H9NO5." []
synonym: "(S)-2-(acetylamino)succinic acid" RELATED [ChEBI:]
synonym: "acetylaspartic acid" RELATED [ChemIDplus:]
synonym: "N-acetylaspartic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-acetamidobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(acetylamino)butanedioic acid" RELATED [ChEBI:]
synonym: "C6H9NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
is_a: CHEBI:21647
relationship: is_conjugate_acid_of CHEBI:16953

[Term]
id: CHEBI:17072
name: N-amidino-L-aspartic acid
alt_id: CHEBI:21670
alt_id: CHEBI:7245
def: "An aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent." []
synonym: "L-N-amidinoaspartic acid" RELATED [ChemIDplus:]
synonym: "N-carbamimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-carbamimidamidobutanedioic acid" RELATED [IUPAC:]
synonym: "N-(aminoiminomethyl)-L-aspartic acid" RELATED [ChemIDplus:]
synonym: "N-Amidino-L-aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanidinosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H9N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58005
is_a: CHEBI:24436
is_a: CHEBI:35692
is_a: CHEBI:22661
is_a: CHEBI:21672
relationship: is_conjugate_acid_of CHEBI:32813

[Term]
id: CHEBI:48427
name: N-formimidoyl-L-aspartic acid
alt_id: CHEBI:21703
alt_id: CHEBI:7273
def: "A N-formimino-amino acid that has formula C5H8N2O4." []
synonym: "N-formimidoyl-L-aspartic acid" EXACT [UniProt:]
synonym: "N-methanimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(methanimidamido)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formimino-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "N-Formimidoyl-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "C5H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58748
is_a: CHEBI:22661
is_a: CHEBI:21706
relationship: is_conjugate_acid_of CHEBI:18387

[Term]
id: CHEBI:48429
name: N-formyl-L-aspartic acid
alt_id: CHEBI:7277
alt_id: CHEBI:21709
def: "A N-formyl amino acid that has formula C5H7NO5." []
synonym: "N-formyl-L-aspartic acid" EXACT [UniProt:]
synonym: "(2S)-2-(formylamino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22661
is_a: CHEBI:50759
relationship: is_conjugate_acid_of CHEBI:16923

[Term]
id: CHEBI:21647
name: N-acyl-L-aspartic acid
def: "L-Aspartic acid substituted at nitrogen by an acyl group." []
synonym: "N-acyl-L-aspartic acids" RELATED [ChEBI:]
synonym: "C5H6NO5R" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21654
is_a: CHEBI:21644
relationship: is_conjugate_acid_of CHEBI:58497

[Term]
id: CHEBI:16857
name: L-threonine
alt_id: CHEBI:45983
alt_id: CHEBI:42083
alt_id: CHEBI:6308
alt_id: CHEBI:45843
alt_id: CHEBI:13175
alt_id: CHEBI:21403
def: "The L-enantiomer of the naturally-occurring amino acid threonine." []
synonym: "(2S)-threonine" RELATED [ChemIDplus:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "THREONINE" RELATED [PDBeChem:]
synonym: "L-Threonin" RELATED [ChEBI:]
synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:]
synonym: "L-Threonine" EXACT [KEGG COMPOUND:]
synonym: "T" RELATED [ChEBI:]
synonym: "Thr" RELATED [ChEBI:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32820
relationship: is_conjugate_base_of CHEBI:32822
is_a: CHEBI:26986
is_a: CHEBI:15705

[Term]
id: CHEBI:32825
name: L-threonin-O(3)-yl group
synonym: "L-threonin-O(3)-yl" RELATED [JCBN:]
synonym: "[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26985

[Term]
id: CHEBI:49549
name: 4-chloro-L-threonine
alt_id: CHEBI:49548
alt_id: CHEBI:32821
def: "A chloroamino acid that has formula C4H8ClNO3." []
synonym: "4-CHLOROTHREONINE" RELATED [PDBeChem:]
synonym: "4-chloro-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "C4H8ClNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)CCl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CETUIFTXYGHITB-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23129

[Term]
id: CHEBI:11986
name: 4-fluoro-L-threonine
def: "A fluoroamino acid that has formula C4H8FNO3." []
synonym: "4-fluorothreonine" RELATED [ChemIDplus:]
synonym: "(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "4-fluoro-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)CF)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTFWIYJIEXNAOL-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24068

[Term]
id: CHEBI:17191
name: L-isoleucine
alt_id: CHEBI:43366
alt_id: CHEBI:6255
alt_id: CHEBI:43290
alt_id: CHEBI:21344
alt_id: CHEBI:13127
alt_id: CHEBI:43342
def: "The L-enantiomer of isoleucine." []
synonym: "alpha-amino-beta-methylvaleric acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "ISOLEUCINE" RELATED [PDBeChem:]
synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Isoleucine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "Ile" RELATED [ChEBI:]
synonym: "I" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32605
relationship: is_conjugate_acid_of CHEBI:32604
is_a: CHEBI:24898
is_a: CHEBI:15705

[Term]
id: CHEBI:61129
name: N-hydroxy-L-isoleucine
def: "An N-hydroxyamino acid that is derived from L-isoleucine." []
synonym: "N-hydroxy-L-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEGAKLYOVHUQIJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61130
is_a: CHEBI:24709
relationship: is_conjugate_acid_of CHEBI:61131
is_a: CHEBI:50760

[Term]
id: CHEBI:61132
name: N,N-dihydroxy-L-isoleucine
def: "An N,N-dihydroxy amino acid that is derived from L-isoleucine." []
synonym: "N,N-dihydroxy-L-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCCQCCCXSLYFHJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:61133

[Term]
id: CHEBI:15603
name: L-leucine
alt_id: CHEBI:21348
alt_id: CHEBI:6260
alt_id: CHEBI:10866
alt_id: CHEBI:43695
alt_id: CHEBI:43646
alt_id: CHEBI:13131
alt_id: CHEBI:43733
alt_id: CHEBI:43814
def: "The L-enantiomer of leucine." []
synonym: "L-Leuzin" RELATED [ChEBI:]
synonym: "(S)-leucine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(+)-leucine" RELATED [NIST Chemistry WebBook:]
synonym: "L-Leucin" RELATED [ChEBI:]
synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:]
synonym: "Leu" RELATED [ChEBI:]
synonym: "L" RELATED [ChEBI:]
synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "(2S)-alpha-Leucine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "L-Leucine" EXACT [KEGG COMPOUND:]
synonym: "LEUCINE" RELATED [PDBeChem:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32619
relationship: is_conjugate_base_of CHEBI:32620
is_a: CHEBI:25017
is_a: CHEBI:15705

[Term]
id: CHEBI:25018
name: L-leucine derivative
is_a: CHEBI:47003

[Term]
id: CHEBI:17786
name: N-acetyl-L-leucine
alt_id: CHEBI:21556
alt_id: CHEBI:7154
alt_id: CHEBI:12463
def: "A L-leucine derivative that has formula C8H15NO3." []
synonym: "N-acetylleucine" RELATED [ChemIDplus:]
synonym: "(2S)-2-(acetylamino)-4-methylpentanoic acid" RELATED [IUPAC:]
synonym: "N-acetyl-Leu" RELATED [NIST Chemistry WebBook:]
synonym: "acetylleucine" RELATED [ChemIDplus:]
synonym: "N-acetyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-leucine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58270
is_a: CHEBI:21545
is_a: CHEBI:25018

[Term]
id: CHEBI:18489
name: (-)-jasmonyl-(S)-leucine
is_a: CHEBI:25018
is_a: CHEBI:24936

[Term]
id: CHEBI:44075
name: methyl L-leucinate
alt_id: CHEBI:21350
alt_id: CHEBI:44069
def: "A L-leucine derivative that has formula C7H15NO2." []
synonym: "methyl L-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-leucine methyl ester" RELATED [IUPAC:]
synonym: "leucine methyl ester" RELATED [ChemIDplus:]
synonym: "methyl (2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:]
synonym: "C7H15NO2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)CC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVDXUKJJGUSGLS-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25018

[Term]
id: CHEBI:28282
name: N-benzyloxycarbonyl-L-leucine
alt_id: CHEBI:21441
alt_id: CHEBI:12677
alt_id: CHEBI:7064
def: "A L-leucine derivative that has formula C14H19NO4." []
synonym: "Carbobenzyloxy-L-leucine" RELATED [ChemIDplus:]
synonym: "N-benzyloxycarbonyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((Phenylmethoxy)carbonyl)-L-leucine" RELATED [ChemIDplus:]
synonym: "Carbobenzoxy-L-leucine" RELATED [ChemIDplus:]
synonym: "N(alpha)-Benzyloxycarbonyl-L-leucine" RELATED [KEGG COMPOUND:]
synonym: "C14H19NO4" RELATED FORMULA [ChEBI:]
synonym: "C14H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58558
is_a: CHEBI:25018

[Term]
id: CHEBI:28702
name: N(alpha)-t-Butoxycarbonyl-L-leucine
alt_id: CHEBI:21443
alt_id: CHEBI:7065
is_a: CHEBI:25018

[Term]
id: CHEBI:25924
name: peptidyl-leucine
is_a: CHEBI:25018
is_a: CHEBI:25914

[Term]
id: CHEBI:43739
name: (4R)-5-oxo-L-leucine
alt_id: CHEBI:43731
alt_id: CHEBI:37885
def: "A L-leucine derivative that has formula C6H11NO3." []
synonym: "LED" RELATED [PDBeChem:]
synonym: "(4R)-5-oxo-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [PDBeChem:]
synonym: "C[C@H](C[C@H](N)C(O)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALVALNHXAQAJAM-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25018

[Term]
id: CHEBI:44309
name: N(2)-[(benzyloxy)carbonyl]-N(1)-[(3S)-1-cyanopyrrolidin-3-yl]-L-leucinamide
is_a: CHEBI:25018
is_a: CHEBI:46797

[Term]
id: CHEBI:46256
name: 4-methyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}pentanoic acid
is_a: CHEBI:36393
is_a: CHEBI:35358
is_a: CHEBI:25018

[Term]
id: CHEBI:42477
name: N-2-furoyl-L-leucine
is_a: CHEBI:25018

[Term]
id: CHEBI:42450
name: [(1R)-1-\{[N-(furan-2-ylcarbonyl)-L-leucyl]amino\}-2-(1H-indol-3-yl)ethyl]phosphonic acid
is_a: CHEBI:24828
is_a: CHEBI:25018

[Term]
id: CHEBI:16414
name: L-valine
alt_id: CHEBI:46484
alt_id: CHEBI:6321
alt_id: CHEBI:46282
alt_id: CHEBI:46418
alt_id: CHEBI:13186
alt_id: CHEBI:46376
alt_id: CHEBI:21417
def: "The L-enantiomer of valine." []
synonym: "L-Valin" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "(S)-valine" RELATED [ChemIDplus:]
synonym: "L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Valine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:]
synonym: "VALINE" RELATED [PDBeChem:]
synonym: "V" RELATED [ChEBI:]
synonym: "Val" RELATED [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32851
relationship: is_conjugate_base_of CHEBI:32852
is_a: CHEBI:27266
is_a: CHEBI:15705

[Term]
id: CHEBI:61138
name: N-hydroxy-L-valine
def: "An N-hydroxyamino acid that is derived from L-valine." []
synonym: "N-hydroxy-L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXEKBQAJOBYINU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760
is_a: CHEBI:24709
is_a: CHEBI:61139
relationship: is_conjugate_acid_of CHEBI:61140

[Term]
id: CHEBI:61141
name: N,N-dihydroxy-L-valine
def: "An N,N-dihydroxy amino acid that is derived from L-valine." []
synonym: "N,N-dihydroxy-L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](N(O)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWRMUTKBDQWLAX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:61142

[Term]
id: CHEBI:16467
name: L-arginine
alt_id: CHEBI:21235
alt_id: CHEBI:6185
alt_id: CHEBI:13077
def: "An L-alpha-amino acid that is the L-isomer of arginine." []
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:]
synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-arginine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:]
synonym: "L-Arginin" RELATED [ChEBI:]
synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:]
synonym: "Arg" RELATED [ChEBI:]
synonym: "R" RELATED [ChEBI:]
synonym: "L-Arginine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32682
relationship: is_conjugate_acid_of CHEBI:32681
is_a: CHEBI:29016
is_a: CHEBI:15705

[Term]
id: CHEBI:32686
name: N(omega)-L-arginino group
synonym: "N(omega)-L-arginino" RELATED [JCBN:]
synonym: "N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-[(4S)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22618

[Term]
id: CHEBI:17196
name: L-asparagine
alt_id: CHEBI:13083
alt_id: CHEBI:21242
alt_id: CHEBI:6191
alt_id: CHEBI:40902
def: "An asparagine that has formula C4H8N2O3." []
synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:]
synonym: "Asn" RELATED [NIST Chemistry WebBook:]
synonym: "L-Asparagin" RELATED [ChEBI:]
synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:]
synonym: "N" RELATED [NIST Chemistry WebBook:]
synonym: "L-aspartic acid beta-amide" RELATED [ChEBI:]
synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus:]
synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminosuccinamic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Asparagine" EXACT [KEGG COMPOUND:]
synonym: "ASPARAGINE" RELATED [PDBeChem:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32650
relationship: is_conjugate_base_of CHEBI:32651
is_a: CHEBI:22653
is_a: CHEBI:15705

[Term]
id: CHEBI:32655
name: N(4)-L-asparagino group
synonym: "(3S)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-L-asparagino" RELATED [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22655

[Term]
id: CHEBI:32985
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine
alt_id: CHEBI:7388
alt_id: CHEBI:12646
def: "A glucosaminoglycan that has formula C59H98N6O42." []
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H98N6O42" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAGOYFHDXMPZDS-ADYBDAMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:32984
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine
alt_id: CHEBI:12645
alt_id: CHEBI:7390
def: "A glucosaminoglycan that has formula C60H100N6O42." []
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOILIBSCHTXHY-XXTOJQTLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:32983
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine
alt_id: CHEBI:12644
alt_id: CHEBI:7391
def: "A glucosaminoglycan that has formula C60H100N6O42." []
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHHWCYHEEOCEOF-YVCZJMBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:32982
name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-mannosyl-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc\}-Asn
alt_id: CHEBI:12643
alt_id: CHEBI:7389
alt_id: CHEBI:60642
def: "A glucosaminoglycan that has formula C54H90N6O38." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPORYLBXQJDYFC-XOEKKIKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:52269
name: N(4)-\{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine
def: "A glucosaminoglycan that has formula C50H84N4O38." []
synonym: "N(4)-{Man(alpha1-6)[Man(alpha1-2)Man(alpha1-2)Man(alpha1-3)]Man(beta1-4)GlcNAc(beta1-4)GlaNAc(beta1-4)}Asn" RELATED [JCBN:]
synonym: "N(4)-{alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Man5(GlcNAc)2Asn" RELATED [ChEBI:]
synonym: "C50H84N4O38" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVQQZQXOYFWCKT-YHTNXULESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:52987
name: L-asparagine derivative
is_a: CHEBI:22654

[Term]
id: CHEBI:41374
name: N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N(2)-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine
is_a: CHEBI:35359
is_a: CHEBI:48589
is_a: CHEBI:35358
is_a: CHEBI:52987

[Term]
id: CHEBI:21837
name: N4-hydroxymethyl-L-asparagine
is_a: CHEBI:52987

[Term]
id: CHEBI:21753
name: N-methyl-L-asparagine
def: "An L-asparagine derivative comprising L-asparagine carrying one or more N-methyl substituents." []
synonym: "N-methyl-L-asparagines" RELATED [ChEBI:]
is_a: CHEBI:21752
is_a: CHEBI:52987

[Term]
id: CHEBI:42054
name: N4,N4-dimethyl-L-asparagine
alt_id: CHEBI:21831
alt_id: CHEBI:42048
is_a: CHEBI:21753

[Term]
id: CHEBI:44079
name: N(4)-methyl-L-asparagine
alt_id: CHEBI:21838
alt_id: CHEBI:44077
def: "An N-methyl-L-asparagine with a single methyl substituent attached to the amide nitrogen." []
synonym: "Asn-NHMe" RELATED [ChEBI:]
synonym: "L-Asn-NH-CH3" RELATED [ChEBI:]
synonym: "beta-aspartyl methylamide" RELATED [ChEBI:]
synonym: "beta-Aspartyl methylamide" RELATED [ChemIDplus:]
synonym: "N(4)-methylasparagine" RELATED [ChEBI:]
synonym: "N(gamma)-methyl-L-asparagine" RELATED [ChEBI:]
synonym: "N(gamma)-methylasparagine" RELATED [ChEBI:]
synonym: "L-Asn(Me)" RELATED [ChEBI:]
synonym: "L-Asn-NHMe" RELATED [ChEBI:]
synonym: "Asn-NH-CH3" RELATED [ChEBI:]
synonym: "N-methyl-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-N(4)-methylbutanediamic acid" RELATED [ChEBI:]
synonym: "Asn(Me)" RELATED [ChEBI:]
synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFRMVEKWKKDNAH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21753

[Term]
id: CHEBI:21286
name: L-erythro-beta-hydroxyasparagine
is_a: CHEBI:52987

[Term]
id: CHEBI:21253
name: L-beta-methylthioasparagine
is_a: CHEBI:52987

[Term]
id: CHEBI:3146
name: N(alpha)-t-butoxycarbonyl-L-asparagine
def: "The N(alpha)-t-butoxycarbonyl derivative of L-asparagine" []
synonym: "N(2)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:]
synonym: "N(a)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:]
synonym: "N2-((tert-Butoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:]
synonym: "N-alpha-Boc-L-asparagine" RELATED [KEGG COMPOUND:]
synonym: "N2-((1,1-Dimethylethoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:]
synonym: "N-(tert-Butoxycarbonyl)-L-asparagine" RELATED [ChemIDplus:]
synonym: "N-(tert-Butoxycarbonyl)asparagine" RELATED [ChemIDplus:]
synonym: "tert-Butyloxycarbonyl-L-asparagine" RELATED [ChemIDplus:]
synonym: "Boc-Asn" RELATED [KEGG COMPOUND:]
synonym: "tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:]
synonym: "N(2)-(tert-butoxycarbonyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tert-Butoxycarbonylasparagine" RELATED [ChemIDplus:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYYSQDHBALBGHX-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52987

[Term]
id: CHEBI:62098
name: N(4)-\{alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn
def: "A glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position" []
synonym: "N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc}-Asn" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta1-Asn" RELATED [ChEBI:]
synonym: "(GlcNAc)2 (Man)3 (Asn)1" RELATED [KEGG GLYCAN:]
synonym: "TriMan" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucosylamine" RELATED [ChEBI:]
synonym: "C38H64N4O28" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H64N4O28/c1-9(47)40-18-23(53)30(14(6-45)63-33(18)42-17(49)3-11(39)34(60)61)68-35-19(41-10(2)48)24(54)31(15(7-46)66-35)69-38-29(59)32(70-37-28(58)26(56)21(51)13(5-44)65-37)22(52)16(67-38)8-62-36-27(57)25(55)20(50)12(4-43)64-36/h11-16,18-33,35-38,43-46,50-59H,3-8,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,60,61)/t11-,12+,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQEBOUGFBLKBSF-MFKWYPGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:49236

[Term]
id: CHEBI:16015
name: L-glutamic acid
alt_id: CHEBI:21304
alt_id: CHEBI:42825
alt_id: CHEBI:6224
def: "A glutamic acid that has formula C5H9NO4." []
synonym: "acide glutamique" RELATED INN [ChEBI:]
synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Glutaminsaeure" RELATED [ChEBI:]
synonym: "glutamic acid" RELATED INN [ChEBI:]
synonym: "acidum glutamicum" RELATED INN [ChEBI:]
synonym: "acido glutamico" RELATED INN [ChEBI:]
synonym: "(S)-2-aminopentanedioic acid" RELATED [ChEBI:]
synonym: "(S)-glutamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "E" RELATED [ChEBI:]
synonym: "Glu" RELATED [ChEBI:]
synonym: "GLUTAMIC ACID" RELATED [PDBeChem:]
synonym: "L-Glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Glutaminic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18237
is_a: CHEBI:15705
relationship: is_conjugate_acid_of CHEBI:29985

[Term]
id: CHEBI:16440
name: N-methyl-L-glutamic acid
alt_id: CHEBI:7311
alt_id: CHEBI:21755
def: "A methyl-L-glutamic acid that has formula C6H11NO4." []
synonym: "(2S)-2-(methylamino)pentanedioic acid" RELATED [ChEBI:]
synonym: "N-methyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methyl-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "N-methyl-L-glutamic acid" EXACT [ChEBI:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLBVNMSMFQMKEY-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25266
is_a: CHEBI:21760
relationship: is_conjugate_acid_of CHEBI:29083

[Term]
id: CHEBI:21285
name: erythro-4-hydroxy-L-glutamic acid
def: "A glutamic acid derivative that has formula C5H9NO5." []
synonym: "(4S)-4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,4R)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:]
synonym: "L-erythro-4-hydroxyglutamic acid" RELATED [ChEBI:]
synonym: "C5H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315
relationship: is_conjugate_acid_of CHEBI:6331

[Term]
id: CHEBI:18050
name: L-glutamine
alt_id: CHEBI:6227
alt_id: CHEBI:42943
alt_id: CHEBI:42899
alt_id: CHEBI:13110
alt_id: CHEBI:21308
alt_id: CHEBI:42812
alt_id: CHEBI:42814
def: "An optically active form of glutamine having L-configuration." []
synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI:]
synonym: "L-glutamic acid gamma-amide" RELATED [NIST Chemistry WebBook:]
synonym: "L-Glutamin" RELATED [ChEBI:]
synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:]
synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:]
synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:]
synonym: "L-(+)-glutamine" RELATED [ChemIDplus:]
synonym: "L-Glutamine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:]
synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI:]
synonym: "Q" RELATED [ChEBI:]
synonym: "GLUTAMINE" RELATED [PDBeChem:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32665
relationship: is_conjugate_base_of CHEBI:32666
is_a: CHEBI:28300
is_a: CHEBI:15705

[Term]
id: CHEBI:17203
name: L-proline
alt_id: CHEBI:21373
alt_id: CHEBI:42067
alt_id: CHEBI:45100
alt_id: CHEBI:6286
alt_id: CHEBI:45040
alt_id: CHEBI:184637
alt_id: CHEBI:13154
alt_id: CHEBI:45159
def: "Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles." []
synonym: "L-Prolin" RELATED [ChEBI:]
synonym: "(S)-2-carboxypyrrolidine" RELATED [DrugBank:]
synonym: "(S)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "prolina" RELATED [ChemIDplus:]
synonym: "(2S)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "(-)-proline" RELATED [ChemIDplus:]
synonym: "(S)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "proline" RELATED INN [ChemIDplus:]
synonym: "(-)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "L-alpha-pyrrolidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-proline" RELATED [NIST Chemistry WebBook:]
synonym: "L-pyrrolidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "prolinum" RELATED [ChemIDplus:]
synonym: "(-)-(S)-proline" RELATED [NIST Chemistry WebBook:]
synonym: "P" RELATED [ChEBI:]
synonym: "2-Pyrrolidinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Proline" EXACT [KEGG COMPOUND:]
synonym: "PROLINE" RELATED [PDBeChem:]
synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32864
relationship: is_conjugate_acid_of CHEBI:32862
is_a: CHEBI:26271
is_a: CHEBI:15705

[Term]
id: CHEBI:18183
name: 5-oxo-L-proline
alt_id: CHEBI:2113
alt_id: CHEBI:44704
alt_id: CHEBI:12153
alt_id: CHEBI:20619
def: "A 5-oxoproline that has formula C5H7NO3." []
synonym: "(S)-pyroglutamic acid" RELATED [ChemIDplus:]
synonym: "pidolic acid" RELATED [ChemIDplus:]
synonym: "5-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-2-pyrrolidone-5-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-2-pyrrolidone-5-carboxylic acid" RELATED [ChemIDplus:]
synonym: "PYROGLUTAMIC ACID" RELATED [PDBeChem:]
synonym: "5-Oxo-L-proline" EXACT [KEGG COMPOUND:]
synonym: "L-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Pyroglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58402
is_a: CHEBI:16010

[Term]
id: CHEBI:16821
name: 4-oxo-L-proline
alt_id: CHEBI:20468
alt_id: CHEBI:42059
def: "A 4-oxoproline that has formula C5H7NO3." []
synonym: "4-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxoproline" RELATED [ChemIDplus:]
synonym: "(2S)-4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ketoproline" RELATED [ChemIDplus:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC(=O)CN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37011
is_a: CHEBI:26273

[Term]
id: CHEBI:27041
name: (2S,3S)-3,4-dihydroxy-L-proline
def: "A dihydroxyproline that has formula C5H9NO4." []
synonym: "(2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "(2S,3S)-3,4-dihydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWNGLKPRXKKTPK-YVZJFKFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23791
is_a: CHEBI:46776
is_a: CHEBI:46701

[Term]
id: CHEBI:18240
name: 4-hydroxy-L-proline
alt_id: CHEBI:11999
alt_id: CHEBI:1852
def: "The L-stereomer of 4-hydroxyproline." []
synonym: "4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "L-Hydroxyproline" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:46701
relationship: is_conjugate_acid_of CHEBI:62981
is_a: CHEBI:20392

[Term]
id: CHEBI:53086
name: N-(2,4-dinitrophenyl)-L-proline
def: "An L-proline derivative having an N-(2,4-dinitrophenyl) substituent." []
synonym: "1-(2,4-dinitrophenyl)-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP-L-Pro" RELATED [ChEBI:]
synonym: "1-(2,4-Dinitrophenyl)-L-proline" RELATED [ChemIDplus:]
synonym: "DNP-Pro" RELATED [ChEBI:]
synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVZXUWLTGGBNHL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:38260
is_a: CHEBI:33704
is_a: CHEBI:35716

[Term]
id: CHEBI:15971
name: L-histidine
alt_id: CHEBI:13117
alt_id: CHEBI:43114
alt_id: CHEBI:21324
alt_id: CHEBI:43239
alt_id: CHEBI:43048
alt_id: CHEBI:43190
alt_id: CHEBI:6240
def: "The L-enantiomer of the amino acid histidine." []
synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "HISTIDINE" RELATED [PDBeChem:]
synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-(-)-histidine" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Histidin" RELATED [ChEBI:]
synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Histidine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32510
relationship: is_conjugate_base_of CHEBI:32513
is_a: CHEBI:27570
is_a: CHEBI:15705

[Term]
id: CHEBI:32516
name: N(pros)-L-histidino group
synonym: "N-pros-L-histidino" RELATED [JCBN:]
synonym: "5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(pros)-L-histidino" RELATED [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32533

[Term]
id: CHEBI:32517
name: N(tele)-L-histidino group
synonym: "4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(tele)-L-histidino" RELATED [JCBN:]
synonym: "N-tele-L-histidino" RELATED [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32534

[Term]
id: CHEBI:58973
name: N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine
def: "Adduct formed between (2E,4R)-4-hydroxynon-2-enal and L-histidine." []
synonym: "(R)-HNE-L-histidine" RELATED [ChEBI:]
synonym: "N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-HNE-histidine" RELATED [ChEBI:]
synonym: "(R)-HNE-histidine" RELATED [ChEBI:]
synonym: "C17H27N3O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14?,15+,16?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INPAKWNFLOQYEI-JWMHWRSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:16977
name: L-alanine
alt_id: CHEBI:21216
alt_id: CHEBI:40734
alt_id: CHEBI:13069
alt_id: CHEBI:40735
alt_id: CHEBI:6171
alt_id: CHEBI:46308
def: "The L-enantiomer of alanine." []
synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI:]
synonym: "L-alpha-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "Ala" RELATED [NIST Chemistry WebBook:]
synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Alanin" RELATED [ChEBI:]
synonym: "(S)-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC:]
synonym: "A" RELATED [ChEBI:]
synonym: "ALANINE" RELATED [PDBeChem:]
synonym: "L-Alanine" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Alanine" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32432
relationship: is_conjugate_acid_of CHEBI:32431
is_a: CHEBI:15705
is_a: CHEBI:16449

[Term]
id: CHEBI:37012
name: L-3-oxoalanine
alt_id: CHEBI:1020
alt_id: CHEBI:21210
def: "The L-enantiomer of 3-oxoalanine." []
synonym: "L-alpha-formylglycine" RELATED [ChEBI:]
synonym: "2-Ammoniomalonate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2-Aminomalonate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "3-oxo-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17740
relationship: is_conjugate_acid_of CHEBI:58671
is_a: CHEBI:20155

[Term]
id: CHEBI:40893
name: 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole
def: "A 1,3,4-oxadiazole that has formula C9H15N3O2." []
synonym: "(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE" RELATED [PDBeChem:]
synonym: "Ala-TBODA" RELATED [ChEBI:]
synonym: "(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one" RELATED [ChEBI:]
synonym: "C9H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVDZDTVFUVTTDU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46810

[Term]
id: CHEBI:59565
name: N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
def: "The L-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." []
synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-nitrophenyl phosphonobutanoyl L-alanine" RELATED [ChEBI:]
synonym: "N-[4-(4-nitrophenylphospho)butyryl]-L-alanine" RELATED [ChEBI:]
synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBXXIYHMPQZHCH-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59566

[Term]
id: CHEBI:17115
name: L-serine
alt_id: CHEBI:21387
alt_id: CHEBI:45597
alt_id: CHEBI:45440
alt_id: CHEBI:13167
alt_id: CHEBI:45677
alt_id: CHEBI:45590
alt_id: CHEBI:6301
alt_id: CHEBI:45451
def: "The L-enantiomer of serine." []
synonym: "L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:]
synonym: "(S)-serine" RELATED [ChemIDplus:]
synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-(-)-serine" RELATED [NIST Chemistry WebBook:]
synonym: "SERINE" RELATED [PDBeChem:]
synonym: "(S)-(-)-serine" RELATED [NIST Chemistry WebBook:]
synonym: "L-Serin" RELATED [ChEBI:]
synonym: "Ser" RELATED [ChEBI:]
synonym: "S" RELATED [ChEBI:]
synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:]
synonym: "L-3-Hydroxy-alanine" RELATED [KEGG COMPOUND:]
synonym: "L-Serine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32837
relationship: is_conjugate_acid_of CHEBI:32836
is_a: CHEBI:15705
is_a: CHEBI:17822

[Term]
id: CHEBI:53084
name: N-(2,4-dinitrophenyl)-L-serine
def: "An L-serine derivative having an N-(2,4-dinitrophenyl) substituent." []
synonym: "N-(2,4-dinitrophenyl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP-Ser" RELATED [ChEBI:]
synonym: "N-(2,4-Dinitrophenyl)-L-serine" EXACT [ChemIDplus:]
synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBQZBOCQYMVLTC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:33704
is_a: CHEBI:35716

[Term]
id: CHEBI:16733
name: D-alpha-amino acid
alt_id: CHEBI:20906
alt_id: CHEBI:13625
alt_id: CHEBI:4097
alt_id: CHEBI:12909
synonym: "D-alpha-amino acids" RELATED [ChEBI:]
synonym: "D-alpha-amino acid" EXACT [ChEBI:]
synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Amino acid" RELATED [KEGG COMPOUND:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
relationship: is_conjugate_acid_of CHEBI:60895
is_a: CHEBI:33704

[Term]
id: CHEBI:30001
name: D-selenocysteine
def: "A selenocysteine that has formula C3H7NO2Se." []
synonym: "(2S)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Selenocystein" RELATED [ChEBI:]
synonym: "D-Selenozystein" RELATED [ChEBI:]
synonym: "D-selenocysteine" EXACT [JCBN:]
synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16733
is_a: CHEBI:9093
relationship: is_conjugate_base_of CHEBI:32751
relationship: is_conjugate_acid_of CHEBI:32747

[Term]
id: CHEBI:20899
name: D-alloisoleucine
def: "An alloisoleucine that has formula C6H13NO2." []
synonym: "(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "D-alloisoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "allo-D-isoleucine" RELATED [ChemIDplus:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22359
is_a: CHEBI:16733

[Term]
id: CHEBI:28797
name: D-alpha-aminobutyric acid
alt_id: CHEBI:40463
alt_id: CHEBI:40433
alt_id: CHEBI:20888
alt_id: CHEBI:4079
alt_id: CHEBI:40527
def: "An alpha-aminobutyric acid that has formula C4H9NO2." []
synonym: "D-(-)-2-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "D-2-Aminobuttersaeure" RELATED [ChEBI:]
synonym: "(2R)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-AMINOBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "D-2-Aminobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "D-2-Aminobutyrate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "D-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35621
is_a: CHEBI:16733

[Term]
id: CHEBI:53125
name: Se-methyl-D-selenocysteine
def: "A D-alpha-amino acid compound having methylselanylmethyl as the side-chain." []
synonym: "(2S)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:9068
is_a: CHEBI:16733
relationship: is_conjugate_acid_of CHEBI:53129
relationship: is_conjugate_base_of CHEBI:53131

[Term]
id: CHEBI:31882
name: N-methyl-D-aspartic acid
alt_id: CHEBI:164776
def: "An aspartic acid derivative having an N-methyl substituent and D-configuration." []
synonym: "NMDA" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl aspartic acid" RELATED [ChemIDplus:]
synonym: "Methyl aspartic acid" RELATED [ChemIDplus:]
synonym: "N-Methylaspartate" RELATED [ChemIDplus:]
synonym: "N-Methyl-D-aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-D-aspartate" RELATED [KEGG COMPOUND:]
synonym: "N-methyl-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Methylamino-succinic acid" RELATED [ChEMBL:]
synonym: "2-Methylamino-succinic acid" RELATED [ChEMBL:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16733
is_a: CHEBI:22661

[Term]
id: CHEBI:55355
name: 7-chloro-D-tryptophan
def: "A D-tryptophan derivative having a chloro substituent at the 7-position." []
synonym: "7-chloro-D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55354
is_a: CHEBI:47997
is_a: CHEBI:16733

[Term]
id: CHEBI:16176
name: D-ornithine
alt_id: CHEBI:21066
alt_id: CHEBI:4220
alt_id: CHEBI:13006
def: "The D-enantiomer of ornithine." []
synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-ornithine" RELATED [ChEBI:]
synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ornithine" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18257
relationship: is_conjugate_base_of CHEBI:57668
is_a: CHEBI:16733

[Term]
id: CHEBI:16998
name: D-phenylalanine
alt_id: CHEBI:4224
alt_id: CHEBI:13007
alt_id: CHEBI:42207
alt_id: CHEBI:21067
def: "The D-enantiomer of phenylalanine." []
synonym: "phenylalanine D-form" RELATED [ChemIDplus:]
synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "D-PHENYLALANINE" EXACT [PDBeChem:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32494
relationship: is_conjugate_base_of CHEBI:32495
is_a: CHEBI:28044
is_a: CHEBI:16733

[Term]
id: CHEBI:32502
name: D-phenylalanino group
synonym: "[(1R)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-phenylalanino" RELATED [JCBN:]
synonym: "-D-Phe" RELATED [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25986

[Term]
id: CHEBI:16296
name: D-tryptophan
alt_id: CHEBI:13028
alt_id: CHEBI:42206
alt_id: CHEBI:42157
alt_id: CHEBI:42235
alt_id: CHEBI:21110
alt_id: CHEBI:42297
alt_id: CHEBI:4257
def: "A tryptophan that has formula C11H12N2O2." []
synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:]
synonym: "D-TRYPTOPHAN" EXACT [PDBeChem:]
synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-tryptophan" RELATED [ChemIDplus:]
synonym: "D-Tryptophan" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32716
relationship: is_conjugate_base_of CHEBI:32717
is_a: CHEBI:27897
is_a: CHEBI:16733

[Term]
id: CHEBI:32719
name: D-tryptophano group
synonym: "D-tryptophano" RELATED [JCBN:]
synonym: "-D-Trp" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-D-tryptophano" RELATED [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27165

[Term]
id: CHEBI:32720
name: 1-D-tryptophano group
synonym: "1-D-tryptophano" RELATED [JCBN:]
synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tryptophan-1-yl" RELATED [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32731

[Term]
id: CHEBI:28479
name: D-tyrosine
alt_id: CHEBI:21111
alt_id: CHEBI:4258
alt_id: CHEBI:42299
def: "A tyrosine that has formula C9H11NO3." []
synonym: "D-Tyrosin" RELATED [ChEBI:]
synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:]
synonym: "D-TYROSINE" EXACT [PDBeChem:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32773
relationship: is_conjugate_base_of CHEBI:32775
is_a: CHEBI:18186
is_a: CHEBI:16733

[Term]
id: CHEBI:32779
name: D-tyrosino group
synonym: "-D-Tyr" RELATED [JCBN:]
synonym: "D-tyrosino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27178

[Term]
id: CHEBI:32780
name: D-tyrosin-O(4)-yl group
synonym: "4-[(2R)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tyrosin-O(4)-yl" RELATED [JCBN:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32788

[Term]
id: CHEBI:32770
name: 3-fluoro-D-tyrosine
def: "An organofluorine compound that has formula C9H10FNO3." []
synonym: "D-3-fluorotyrosine" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3-fluoro-D-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:17364
name: D-aspartic acid
alt_id: CHEBI:20920
alt_id: CHEBI:4108
def: "An aspartic acid that has formula C4H7NO4." []
synonym: "(2R)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Asparaginsaeure" RELATED [ChEBI:]
synonym: "(R)-2-aminosuccinic acid" RELATED [ChEBI:]
synonym: "(R)-2-aminobutanedioic acid" RELATED [ChEBI:]
synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic acid D-form" RELATED [ChemIDplus:]
synonym: "D-Aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22660
is_a: CHEBI:16733
relationship: is_conjugate_acid_of CHEBI:29990

[Term]
id: CHEBI:16398
name: D-threonine
alt_id: CHEBI:45935
alt_id: CHEBI:42146
alt_id: CHEBI:13027
alt_id: CHEBI:21107
alt_id: CHEBI:4254
def: "A threonine that has formula C4H9NO3." []
synonym: "D-THREONINE" EXACT [PDBeChem:]
synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Threonin" RELATED [ChEBI:]
synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:]
synonym: "D-Threonine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32827
relationship: is_conjugate_base_of CHEBI:32828
is_a: CHEBI:26986
is_a: CHEBI:16733

[Term]
id: CHEBI:32830
name: D-threonino group
synonym: "D-threonino" RELATED [JCBN:]
synonym: "[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Thr" RELATED [JCBN:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26988

[Term]
id: CHEBI:32831
name: D-threonin-O(3)-yl group
synonym: "[(1S,2R)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threonin-O(3)-yl" RELATED [JCBN:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26985

[Term]
id: CHEBI:27730
name: D-isoleucine
alt_id: CHEBI:21044
alt_id: CHEBI:4201
alt_id: CHEBI:42091
def: "An isoleucine that has formula C6H13NO2." []
synonym: "D-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "D-Isoleucine" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Amino-(S)-3-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "D-ISOLEUCINE" EXACT [PDBeChem:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32609
relationship: is_conjugate_acid_of CHEBI:32608
is_a: CHEBI:24898
is_a: CHEBI:16733

[Term]
id: CHEBI:32611
name: D-isoleucino group
synonym: "[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Ile" RELATED [JCBN:]
synonym: "D-isoleucino" RELATED [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32614

[Term]
id: CHEBI:28225
name: D-leucine
alt_id: CHEBI:41908
alt_id: CHEBI:4202
alt_id: CHEBI:21045
def: "A leucine that has formula C6H13NO2." []
synonym: "(R)-(-)-leucine" RELATED [NIST Chemistry WebBook:]
synonym: "D-Leuzin" RELATED [ChEBI:]
synonym: "D-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:]
synonym: "(R)-leucine" RELATED [ChemIDplus:]
synonym: "D-Leucin" RELATED [ChEBI:]
synonym: "D-LEUCINE" EXACT [PDBeChem:]
synonym: "D-Leucine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32623
relationship: is_conjugate_base_of CHEBI:32624
is_a: CHEBI:25017
is_a: CHEBI:16733

[Term]
id: CHEBI:32626
name: D-leucino group
synonym: "-D-Leu" RELATED [JCBN:]
synonym: "D-leucino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32629

[Term]
id: CHEBI:27477
name: D-valine
alt_id: CHEBI:21112
alt_id: CHEBI:4261
def: "A valine that has formula C5H11NO2." []
synonym: "(R)-valine" RELATED [NIST Chemistry WebBook:]
synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "D-Valin" RELATED [ChEBI:]
synonym: "D-Valine" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:]
synonym: "D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32855
relationship: is_conjugate_base_of CHEBI:32856
is_a: CHEBI:27266
is_a: CHEBI:16733

[Term]
id: CHEBI:32858
name: D-valino group
synonym: "D-valino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Val" RELATED [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27268

[Term]
id: CHEBI:7960
name: penicillenic acid
def: "A compound formed spontaneously from a penicillin in aqueous solution via a rearrangement which involves fission of the beta-lactam ring, formation of an oxazolone ring and cleavage of the thiazolidine ring to generate a free sulfhydryl group." []
synonym: "Penicillenic acid" EXACT [KEGG COMPOUND:]
synonym: "penicillenic acids" RELATED [ChEBI:]
synonym: "C10H12NO4SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C([*])OC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:25384

[Term]
id: CHEBI:60209
name: benzylpenicillenic acid
def: "A penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring." []
synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGIWOHWWPXKJMS-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7960
relationship: is_conjugate_acid_of CHEBI:60541

[Term]
id: CHEBI:60168
name: PNCMB
def: "An arylmercury compound sonsisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury." []
synonym: "{N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-(sulfanyl-kappaS)-L-valinato}(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-chloromercuribenzoate derivative of penicillenic acid" RELATED [ChEBI:]
synonym: "p-chloromercuribenzoate derivative of benzylpenicillenic acid" RELATED [ChEBI:]
synonym: "C23H22HgN2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O4S.C7H5O2.Hg/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6;/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20);2-5H,(H,8,9);/q;;+1/p-1/t13-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJWKVPCQNGYNOT-FFXKMJQXSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:22648
is_a: CHEBI:60209

[Term]
id: CHEBI:15570
name: D-alanine
alt_id: CHEBI:10840
alt_id: CHEBI:41877
alt_id: CHEBI:41848
alt_id: CHEBI:12899
alt_id: CHEBI:41756
alt_id: CHEBI:41798
alt_id: CHEBI:4087
alt_id: CHEBI:20893
def: "The D-enantiomer of alanine." []
synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI:]
synonym: "D-alpha-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC:]
synonym: "D-Alanin" RELATED [ChEBI:]
synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI:]
synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Alanine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32436
relationship: is_conjugate_acid_of CHEBI:32435
is_a: CHEBI:16733
is_a: CHEBI:16449

[Term]
id: CHEBI:32438
name: D-alanino group
synonym: "D-alanino" RELATED [JCBN:]
synonym: "-D-Ala" RELATED [JCBN:]
synonym: "[(1R)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22279

[Term]
id: CHEBI:16439
name: N-(carboxymethyl)-D-alanine
alt_id: CHEBI:7096
alt_id: CHEBI:21481
alt_id: CHEBI:12436
def: "A derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen." []
synonym: "N-(carboxymethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(Carboxymethyl)-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYUPSBLFPTWJLC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57773
is_a: CHEBI:22278

[Term]
id: CHEBI:30886
name: D-lupinic acid
def: "A purine that has formula C13H18N6O3." []
synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-YPNJUMGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:45002
name: N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine
alt_id: CHEBI:44855
alt_id: CHEBI:45000
def: "The D-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." []
synonym: "N-[4-(4-nitrophenylphospho)butyryl]-D-alanine" RELATED [ChEBI:]
synonym: "p-nitrophenyl phosphonobutanoyl D-alanine" RELATED [ChEBI:]
synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE" RELATED [PDBeChem:]
synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBXXIYHMPQZHCH-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59566

[Term]
id: CHEBI:15816
name: D-arginine
alt_id: CHEBI:20917
alt_id: CHEBI:12917
alt_id: CHEBI:4106
def: "An arginine that has formula C6H14N4O2." []
synonym: "D-Arginin" RELATED [ChEBI:]
synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:]
synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:]
synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "D-Arginine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32689
relationship: is_conjugate_acid_of CHEBI:32688
is_a: CHEBI:16733
is_a: CHEBI:29016

[Term]
id: CHEBI:32694
name: N(omega)-D-arginino group
synonym: "N'-[(4R)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-[(4R)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:]
synonym: "N(omega)-D-arginino" RELATED [JCBN:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22618

[Term]
id: CHEBI:32693
name: N(2)-D-arginino group
synonym: "-D-Arg" RELATED [JCBN:]
synonym: "N(alpha)-D-arginino" RELATED [ChEBI:]
synonym: "N(2)-D-arginino" RELATED [JCBN:]
synonym: "[(1R)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32698

[Term]
id: CHEBI:28159
name: D-asparagine
alt_id: CHEBI:20918
alt_id: CHEBI:4107
def: "An asparagine that has formula C4H8N2O3." []
synonym: "D-2-aminosuccinamic acid" RELATED [ChEBI:]
synonym: "D-Asparagin" RELATED [ChEBI:]
synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:]
synonym: "D-aspartic acid beta-amide" RELATED [ChEBI:]
synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "D-Asparagine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32656
relationship: is_conjugate_base_of CHEBI:32657
is_a: CHEBI:16733
is_a: CHEBI:22653

[Term]
id: CHEBI:32658
name: N(2)-D-asparagino group
synonym: "N(2)-D-asparagino" RELATED [JCBN:]
synonym: "N(alpha)-D-asparagino" RELATED [ChEBI:]
synonym: "-D-Asn" RELATED [JCBN:]
synonym: "[(1R)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32662

[Term]
id: CHEBI:32659
name: N(4)-D-asparagino group
synonym: "(3R)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-D-asparagino" RELATED [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22655

[Term]
id: CHEBI:15966
name: D-glutamic acid
alt_id: CHEBI:4183
alt_id: CHEBI:21023
def: "A glutamic acid that has formula C5H9NO4." []
synonym: "D-Glutaminsaeure" RELATED [ChEBI:]
synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-aminopentanedioic acid" RELATED [ChEBI:]
synonym: "glutamic acid D-form" RELATED [ChemIDplus:]
synonym: "D-Glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Glutaminic acid" RELATED [KEGG COMPOUND:]
synonym: "D-2-Aminoglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16733
is_a: CHEBI:18237
relationship: is_conjugate_acid_of CHEBI:29986

[Term]
id: CHEBI:32482
name: D-glutamo group
synonym: "D-glutamo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Glu" RELATED [IUPAC:]
synonym: "[(1R)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24321

[Term]
id: CHEBI:49085
name: N-acyl-D-glutamic acid
synonym: "N-acyl-D-glutamic acids" RELATED [ChEBI:]
synonym: "N-acyl-D-glutamic acid" EXACT [ChEBI:]
synonym: "N-acyl-D-glutamic acid" EXACT [UniProt:]
synonym: "C6H8NO5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:15778
relationship: is_conjugate_acid_of CHEBI:49084
is_a: CHEBI:18237
is_a: CHEBI:16733

[Term]
id: CHEBI:17061
name: D-glutamine
alt_id: CHEBI:21024
alt_id: CHEBI:4184
alt_id: CHEBI:12980
def: "The D-enantiomer of glutamine." []
synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:]
synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:]
synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glutamin" RELATED [ChEBI:]
synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI:]
synonym: "D-Glutamine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32672
relationship: is_conjugate_base_of CHEBI:32673
is_a: CHEBI:16733
is_a: CHEBI:28300

[Term]
id: CHEBI:32675
name: N(2)-D-glutamino group
synonym: "N(2)-D-glutamino" RELATED [JCBN:]
synonym: "N(alpha)-D-glutamino" RELATED [ChEBI:]
synonym: "[(1R)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Gln" RELATED [ChEBI:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21816

[Term]
id: CHEBI:58000
name: D-glutamine zwitterion
def: "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2R)-5-amino-2-ammonio-5-oxopentanoate" RELATED [ChEBI:]
synonym: "(2R)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:17061

[Term]
id: CHEBI:27947
name: D-histidine
alt_id: CHEBI:21039
alt_id: CHEBI:42063
alt_id: CHEBI:4197
def: "A histidine that has formula C6H9N3O2." []
synonym: "D-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Histidin" RELATED [ChEBI:]
synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-HISTIDINE" EXACT [PDBeChem:]
synonym: "D-Histidine" EXACT [KEGG COMPOUND:]
synonym: "(R)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32523
relationship: is_conjugate_base_of CHEBI:32526
is_a: CHEBI:16733
is_a: CHEBI:27570

[Term]
id: CHEBI:32518
name: N(2)-D-histidino group
synonym: "-D-His" RELATED [JCBN:]
synonym: "N(2)-D-histidino" RELATED [JCBN:]
synonym: "N(alpha)-D-histidino" RELATED [ChEBI:]
synonym: "[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24601

[Term]
id: CHEBI:32520
name: N(pros)-D-histidino group
synonym: "N-pros-D-histidino" RELATED [JCBN:]
synonym: "N(pros)-D-histidino" RELATED [JCBN:]
synonym: "5-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32533

[Term]
id: CHEBI:32521
name: N(tele)-D-histidino group
synonym: "4-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(tele)-D-histidino" RELATED [JCBN:]
synonym: "N-tele-D-histidino" RELATED [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32534

[Term]
id: CHEBI:16313
name: D-proline
alt_id: CHEBI:4226
alt_id: CHEBI:42012
alt_id: CHEBI:21070
alt_id: CHEBI:13008
alt_id: CHEBI:45156
def: "A proline that has formula C5H9NO2." []
synonym: "D-PROLINE" EXACT [PDBeChem:]
synonym: "D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "D-Prolin" RELATED [ChEBI:]
synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "D-Proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32868
relationship: is_conjugate_acid_of CHEBI:32867
is_a: CHEBI:16733
is_a: CHEBI:26271

[Term]
id: CHEBI:32870
name: D-prolino group
synonym: "(2R)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-prolino" RELATED [JCBN:]
synonym: "-D-Pro" RELATED [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32873

[Term]
id: CHEBI:16924
name: 5-oxo-D-proline
alt_id: CHEBI:2112
alt_id: CHEBI:12152
alt_id: CHEBI:20618
def: "The D-enantiomer of 5-oxoproline." []
synonym: "(2R)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "D-Pyroglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "5-Oxo-D-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H]1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57948
is_a: CHEBI:16010

[Term]
id: CHEBI:16523
name: D-serine
alt_id: CHEBI:13019
alt_id: CHEBI:42262
alt_id: CHEBI:4245
alt_id: CHEBI:21090
alt_id: CHEBI:143888
def: "The R-enantiomer of serine." []
synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:]
synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI:]
synonym: "D-Serin" RELATED [ChEBI:]
synonym: "D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-SERINE" EXACT [PDBeChem:]
synonym: "D-Serine" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Amino-3-hydroxy-propionic acid" RELATED [ChEMBL:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32841
relationship: is_conjugate_acid_of CHEBI:32840
is_a: CHEBI:16733
is_a: CHEBI:17822

[Term]
id: CHEBI:32843
name: D-serino group
synonym: "-D-Ser" RELATED [JCBN:]
synonym: "D-serino" RELATED [JCBN:]
synonym: "[(1R)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32847

[Term]
id: CHEBI:15428
name: glycine
alt_id: CHEBI:24368
alt_id: CHEBI:42964
alt_id: CHEBI:10792
alt_id: CHEBI:5460
alt_id: CHEBI:14344
def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." []
synonym: "glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hgly" RELATED [IUPAC:]
synonym: "H2N-CH2-COOH" RELATED [IUPAC:]
synonym: "Glycocoll" RELATED [ChemIDplus:]
synonym: "Glycin" RELATED [ChemIDplus:]
synonym: "aminoethanoic acid" RELATED [JCBN:]
synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyzin" RELATED [ChEBI:]
synonym: "Aminoessigsaeure" RELATED [ChEBI:]
synonym: "Glykokoll" RELATED [ChEBI:]
synonym: "Leimzucker" RELATED [ChemIDplus:]
synonym: "G" RELATED [ChEBI:]
synonym: "aminoethanoic acid" RELATED [ChEBI:]
synonym: "GLYCINE" EXACT [PDBeChem:]
synonym: "Gly" RELATED [KEGG COMPOUND:]
synonym: "Aminoacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Glycine" EXACT [KEGG COMPOUND:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32507
relationship: is_conjugate_acid_of CHEBI:32508

[Term]
id: CHEBI:38048
name: alpha-hydroxyglycine
def: "A hydroxy-amino acid that has formula C2H5NO3." []
synonym: "amino(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyglycine" RELATED [ChEBI:]
synonym: "aminohydroxyacetic acid" RELATED [ChemIDplus:]
synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHWLPDIRXJCEJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24662

[Term]
id: CHEBI:38049
name: N-hydroxyglycine
def: "A N-hydroxy amino acid that has formula C2H5NO3." []
synonym: "(hydroxyamino)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyaminoacetic acid" RELATED [ChemIDplus:]
synonym: "N-hydroxyglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxylamino acetic acid" RELATED [ChemIDplus:]
synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:]
synonym: "ONCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPWGWQRXHVJJRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50760

[Term]
id: CHEBI:39063
name: N-tris(hydroxymethyl)methylglycine
def: "A Good's buffer substance, pKa = 8.15 at 20 degreeC." []
synonym: "N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tricine" RELATED [ChemIDplus:]
synonym: "N-(tri(hydroxymethyl)methyl)glycine" RELATED [ChemIDplus:]
synonym: "N-tris(hydroxymethyl)methylglycine" EXACT [ChEBI:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO)(CO)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEQKRHFRPICQDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46760

[Term]
id: CHEBI:15620
name: N-ethylglycine
alt_id: CHEBI:7267
alt_id: CHEBI:10898
def: "A glycine derivative that has formula C4H9NO2." []
synonym: "N-ethylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethylglycine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373

[Term]
id: CHEBI:50418
name: 4-hydroxyphenylglycine
def: "A glycine molecule carrying a 4-hydroxyphenyl substituent." []
synonym: "para-hydroxyphenylglycine" RELATED [ChEBI:]
synonym: "amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:]
synonym: "amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHPG" RELATED [ChEBI:]
synonym: "p-hydroxyphenylglycine" RELATED [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24662

[Term]
id: CHEBI:15695
name: D-4-hydroxyphenylglycine
alt_id: CHEBI:42712
alt_id: CHEBI:12887
alt_id: CHEBI:4084
alt_id: CHEBI:41895
def: "The D-enantiomer of 4-hydroxyphenylglycine." []
synonym: "D-N-(4-Hydroxyphenyl)glycine" RELATED [ChemIDplus:]
synonym: "(2R)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-alpha-Amino-4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "4-HYDROXYPHENYLGLYCINE" RELATED [PDBeChem:]
synonym: "(2R)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [PDBeChem:]
synonym: "D-4-Hydroxyphenylglycine" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50418

[Term]
id: CHEBI:31755
name: L-4-hydroxyphenylglycine
def: "A 4-hydroxyphenylglycine that has formula C8H9NO3." []
synonym: "(2S)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50418

[Term]
id: CHEBI:9008
name: salicyluric acid
def: "A N-acyl-amino acid that has formula C9H9NO4." []
synonym: "o-Hydroxyhippuric acid" RELATED [ChemIDplus:]
synonym: "Salicyluric acid" EXACT [KEGG COMPOUND:]
synonym: "(2-hydroxybenzamido)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicylurate" RELATED [KEGG COMPOUND:]
synonym: "N-(2-Hydroxybenzoyl)-glycine" RELATED [KEGG COMPOUND:]
synonym: "N-Salicyloylglycine" RELATED [ChemIDplus:]
synonym: "N-(2-hydroxybenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicyloylglycine" RELATED [ChemIDplus:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24662
is_a: CHEBI:21653

[Term]
id: CHEBI:55443
name: N-(p-hydroxyphenyl)glycine
def: "A compound comprising a glycine core with a 4-hydroxyphenyl substituent, and used as a photographic developing agent." []
synonym: "N-4-hydroxyphenylglycine" RELATED [ChEBI:]
synonym: "Hydroxyphenyl glycine" RELATED [ChemIDplus:]
synonym: "N-(4-hydroxyphenyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Photoglycine" RELATED [ChemIDplus:]
synonym: "NPHPG" RELATED [ChEBI:]
synonym: "p-Hydroxyphenylaminoacetic acid" RELATED [ChemIDplus:]
synonym: "4-(Carboxymethylamino)phenol" RELATED [ChemIDplus:]
synonym: "p-Hydroxyanilinoacetic acid" RELATED [ChemIDplus:]
synonym: "Glycin" RELATED [ChemIDplus:]
synonym: "N-PHPG" RELATED [ChEBI:]
synonym: "p-Hydroxyphenylglycine" RELATED [ChemIDplus:]
synonym: "p-Hydroxyphenyl glycine" RELATED [ChemIDplus:]
synonym: "N-p-hydroxyphenylglycine" RELATED [ChEBI:]
synonym: "D,L-(4-hydroxyphenyl)glycine" RELATED [ChEBI:]
synonym: "PHPG" RELATED [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRUZLCLJULHLEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28829

[Term]
id: CHEBI:16449
name: alanine
alt_id: CHEBI:2539
alt_id: CHEBI:13748
alt_id: CHEBI:22277
def: "An alpha-amino acid that has formula C3H7NO2." []
synonym: "alanina" RELATED [ChEBI:]
synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alanin" RELATED [ChEBI:]
synonym: "Alanine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminopropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "alanine" EXACT [UniProt:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32439
relationship: is_conjugate_base_of CHEBI:32440

[Term]
id: CHEBI:22279
name: alanino group
synonym: "alanino" RELATED [JCBN:]
synonym: "(1-carboxyethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:17740
name: 3-oxoalanine
alt_id: CHEBI:11523
def: "An alpha-amino acid having the structure of alanine in which a keto group is incorporated at C-3." []
synonym: "C(alpha)-formylglycine" RELATED [ChEBI:]
synonym: "3-oxoalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-formylglycine" RELATED [ChEBI:]
synonym: "C(alpha)-formylglycine" RELATED [ChEBI:]
synonym: "2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "FGly" RELATED [ChEBI:]
synonym: "C-formylglycine" RELATED [ChEBI:]
synonym: "alpha-formylglycine" RELATED [UniProt:]
synonym: "C3H5NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:48491
name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
def: "An amino acid ester that has formula C24H24Cl2N2O4." []
synonym: "2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24Cl2N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGRXJGDURXZBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:26513

[Term]
id: CHEBI:48477
name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate
def: "An amino acid ester that has formula C27H22Cl4N2O2." []
synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "C27H22Cl4N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSZLNWDQQOHFKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:46668

[Term]
id: CHEBI:48473
name: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate
def: "An amino acid ester that has formula C19H16Cl2N2O2." []
synonym: "methyl 2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKNGOJVQCIPRMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:46668

[Term]
id: CHEBI:48482
name: methyl 3-(2-phenoxy-6-quinolyl)alaninate
def: "An amino acid ester that has formula C19H18N2O3." []
synonym: "methyl 2-amino-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "methyl 3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RARAOODWVODFGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:46668

[Term]
id: CHEBI:48475
name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
def: "An amino acid ester that has formula C26H20Cl4N2O2." []
synonym: "methyl 2-[(2,6-dichlorobenzyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWAIQNUMCYWKDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:46668

[Term]
id: CHEBI:48492
name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate
def: "An amino acid ester that has formula C30H34Cl2N2O4S." []
synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4-tetrahydro-6-quinolinyl]propanoate" RELATED [Patent:]
synonym: "C30H34Cl2N2O4S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRQWCFBUENRHDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:26513

[Term]
id: CHEBI:9093
name: selenocysteine
def: "An alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group." []
synonym: "Selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "Selenocystein" RELATED [ChEBI:]
synonym: "2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenozystein" RELATED [ChEBI:]
synonym: "3-selenoalanine" RELATED [ChemIDplus:]
synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C[SeH])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26632
relationship: is_conjugate_base_of CHEBI:32754
relationship: is_conjugate_acid_of CHEBI:32752

[Term]
id: CHEBI:28553
name: selenocystine
alt_id: CHEBI:9095
alt_id: CHEBI:26633
def: "A diselenide that has formula C6H12N2O4Se2." []
synonym: "3,3'-Diselenobisalanine" RELATED [ChemIDplus:]
synonym: "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-Diselenodialanine" RELATED [ChemIDplus:]
synonym: "Selenocystine" EXACT [KEGG COMPOUND:]
synonym: "C6H12N2O4Se2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C[Se][Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JULROCUWKLNBSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47026
is_a: CHEBI:26629

[Term]
id: CHEBI:22660
name: aspartic acid
def: "An alpha-amino acid that has formula C4H7NO4." []
synonym: "2-aminobutanedioic acid" RELATED [IUPAC:]
synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic acid" EXACT [ChEBI:]
synonym: "C4H7NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:35391

[Term]
id: CHEBI:22662
name: asparto group
synonym: "(1,2-dicarboxyethyl)amino" RELATED [IUPAC:]
synonym: "asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32469
name: D-asparto group
synonym: "[(1R)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:]
synonym: "-D-Asp" RELATED [JCBN:]
synonym: "D-asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22662

[Term]
id: CHEBI:22653
name: asparagine
def: "An alpha-amino acid that has formula C4H8N2O3." []
synonym: "asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "asparagina" RELATED [ChEBI:]
synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:]
synonym: "Hasp" RELATED [IUPAC:]
synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "Asparagin" RELATED [ChEBI:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32660
relationship: is_conjugate_base_of CHEBI:32661

[Term]
id: CHEBI:32662
name: N(2)-asparagino group
synonym: "N(alpha)-asparagino" RELATED [ChEBI:]
synonym: "N(2)-asparagino" RELATED [JCBN:]
synonym: "(3-amino-1-carboxy-3-oxopropyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:22655
name: N(4)-asparagino group
synonym: "3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-asparagino" RELATED [JCBN:]
synonym: "asparagino" RELATED [ChEBI:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:29016
name: arginine
alt_id: CHEBI:22616
alt_id: CHEBI:2643
def: "An alpha-amino acid that has formula C6H14N4O2." []
synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN:]
synonym: "Arginin" RELATED [ChEBI:]
synonym: "Harg" RELATED [IUPAC:]
synonym: "arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:]
synonym: "Arginine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32696
relationship: is_conjugate_acid_of CHEBI:32695

[Term]
id: CHEBI:22618
name: N(omega)-arginino group
synonym: "N'-(4-amino-4-carboxybutyl)carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-arginino" RELATED [JCBN:]
synonym: "N'-(4-amino-4-carboxybutyl)guanidino" RELATED [ChEBI:]
synonym: "arginino" RELATED [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32698
name: N(2)-arginino group
synonym: "(4-carbamimidamido-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-arginino" RELATED [ChEBI:]
synonym: "N(2)-arginino" RELATED [JCBN:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:18237
name: glutamic acid
alt_id: CHEBI:24314
alt_id: CHEBI:5431
def: "An alpha-amino acid that has formula C5H9NO4." []
synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutaminsaeure" RELATED [ChEBI:]
synonym: "Glutaminic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:14321

[Term]
id: CHEBI:24321
name: glutamo group
synonym: "glutamo" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,3-dicarboxypropyl)amino" RELATED [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:28300
name: glutamine
alt_id: CHEBI:24316
alt_id: CHEBI:5432
def: "An alpha-amino acid that has formula C5H10N2O3." []
synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:]
synonym: "glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutamin" RELATED [ChEBI:]
synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI:]
synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:]
synonym: "glutamic acid gamma-amide" RELATED [ChEBI:]
synonym: "Hgln" RELATED [IUPAC:]
synonym: "Glutamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32678
relationship: is_conjugate_base_of CHEBI:32679

[Term]
id: CHEBI:21816
name: N(2)-glutamino group
synonym: "N(2)-glutamino" RELATED [JCBN:]
synonym: "N(alpha)-glutamino" RELATED [ChEBI:]
synonym: "(4-amino-1-carboxy-4-oxobutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:8087
name: N(2)-phenylacetylglutamine
def: "A modified amino acid that has formula C13H16N2O4." []
synonym: "N(2)-(phenylacetyl)glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetylglutamine" RELATED [KEGG COMPOUND:]
synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLIEFSWGNOPJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:17884
name: N(2)-phenylacetyl-L-glutamine
alt_id: CHEBI:12294
alt_id: CHEBI:22439
alt_id: CHEBI:10317
def: "An a N(2)-phenylacetylglutamine having L-configuration." []
synonym: "phenylacetyl-L-glutamine" RELATED [ChemIDplus:]
synonym: "N(2)-(phenylacetyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylacetylglutamine" RELATED [ChemIDplus:]
synonym: "alpha-N-Phenylacetyl-L-glutamine" RELATED [KEGG COMPOUND:]
synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8087
relationship: is_conjugate_acid_of CHEBI:58310

[Term]
id: CHEBI:26271
name: proline
def: "A pyrrolidine that has formula C5H9NO2." []
synonym: "Prolin" RELATED [ChEBI:]
synonym: "Hpro" RELATED [IUPAC:]
synonym: "proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "prolina" RELATED [ChEBI:]
synonym: "proline" EXACT [ChEBI:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32872
relationship: is_conjugate_acid_of CHEBI:32871
is_a: CHEBI:38260

[Term]
id: CHEBI:32873
name: prolino group
synonym: "2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "prolino" RELATED [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:25801
name: oxoproline
def: "A pyrrolidinemonocarboxylic acid consisting of proline bearing a single oxo substituent." []
synonym: "oxoproline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:46701

[Term]
id: CHEBI:16010
name: 5-oxoproline
alt_id: CHEBI:20624
alt_id: CHEBI:12157
alt_id: CHEBI:44943
alt_id: CHEBI:2116
def: "An oxoproline having the oxo group placed at the 5-position." []
synonym: "Glp" RELATED [IUPAC:]
synonym: "5-oxoproline" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [ChEBI:]
synonym: "5-OXOPROLINE" EXACT [PDBeChem:]
synonym: "5-Oxoproline" EXACT [KEGG COMPOUND:]
synonym: "Pyroglutamate" RELATED [KEGG COMPOUND:]
synonym: "Pyroglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:46701
relationship: is_conjugate_acid_of CHEBI:57606
is_a: CHEBI:25801

[Term]
id: CHEBI:37011
name: 4-oxoproline
alt_id: CHEBI:12041
alt_id: CHEBI:1923
def: "The 4-isomer of oxoproline." []
synonym: "4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxoproline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxoproline" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:46701
relationship: is_conjugate_acid_of CHEBI:58670
is_a: CHEBI:25801

[Term]
id: CHEBI:53085
name: N-(2,4-dinitrophenyl)proline
def: "A proline derivative having an N-(2,4-dinitrophenyl) substituent." []
synonym: "1-(2,4-dinitrophenyl)proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP-Pro" RELATED [ChEBI:]
synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVZXUWLTGGBNHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:33704
is_a: CHEBI:38260
is_a: CHEBI:26273

[Term]
id: CHEBI:17822
name: serine
alt_id: CHEBI:26648
alt_id: CHEBI:15081
alt_id: CHEBI:9116
def: "An alpha-amino acid that has formula C3H7NO3." []
synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:]
synonym: "Serin" RELATED [ChEBI:]
synonym: "serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyalanine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:]
synonym: "Serine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32846
relationship: is_conjugate_acid_of CHEBI:32845

[Term]
id: CHEBI:32847
name: serino group
synonym: "(1-carboxy-2-hydroxyethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "serino" RELATED [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:53083
name: N-(2,4-dinitrophenyl)serine
def: "A serine derivative having an N-(2,4-dinitrophenyl) substituent." []
synonym: "N-(2,4-Dinitrophenyl)-DL-serine" RELATED [ChemIDplus:]
synonym: "DNP-Ser" RELATED [ChEBI:]
synonym: "N-(2,4-dinitrophenyl)serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBQZBOCQYMVLTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:33704
is_a: CHEBI:26649

[Term]
id: CHEBI:27570
name: histidine
alt_id: CHEBI:5733
alt_id: CHEBI:24598
def: "An imidazole that has formula C6H9N3O2." []
synonym: "histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Histidin" RELATED [ChEBI:]
synonym: "histidina" RELATED [ChEBI:]
synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "Histidine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32529
relationship: is_conjugate_base_of CHEBI:32531
is_a: CHEBI:24780

[Term]
id: CHEBI:24601
name: N(2)-histidino group
synonym: "N(2)-histidino" RELATED [JCBN:]
synonym: "N(alpha)-histidino" RELATED [ChEBI:]
synonym: "[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" RELATED [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32533
name: N(pros)-histidino group
synonym: "N-pros-histidino" RELATED [JCBN:]
synonym: "5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(pros)-histidino" RELATED [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32534
name: N(tele)-histidino group
synonym: "N-tele-histidino" RELATED [JCBN:]
synonym: "N(tele)-histidino" RELATED [JCBN:]
synonym: "4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:25017
name: leucine
def: "A branched chain amino acid that has formula C6H13NO2." []
synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC:]
synonym: "Hleu" RELATED [IUPAC:]
synonym: "leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leuzin" RELATED [ChEBI:]
synonym: "Leucin" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22918
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32627
relationship: is_conjugate_base_of CHEBI:32628

[Term]
id: CHEBI:32629
name: leucino group
synonym: "leucino" RELATED [JCBN:]
synonym: "(1-carboxy-3-methylbutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:27266
name: valine
def: "A branched chain amino acid that has formula C5H11NO2." []
synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC:]
synonym: "valina" RELATED [ChEBI:]
synonym: "Valin" RELATED [ChEBI:]
synonym: "Hval" RELATED [IUPAC:]
synonym: "valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22918
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32859
relationship: is_conjugate_base_of CHEBI:32860

[Term]
id: CHEBI:27268
name: valino group
synonym: "(1-carboxy-2-methylpropyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "valino" RELATED [ChEBI:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:5135
name: fluvalinate
def: "An organofluorine acaricide that has formula C26H22ClF3N2O3." []
synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluvalinate" EXACT [KEGG COMPOUND:]
synonym: "C26H22ClF3N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=INISTDXBRIBGOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:38657
is_a: CHEBI:38804
is_a: CHEBI:38806
is_a: CHEBI:37143

[Term]
id: CHEBI:39367
name: tau-fluvalinate
def: "The (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies." []
synonym: "(RS)-alpha-cyano-3-phenoxybenzyl N-(2-chloro-alpha,alpha,alpha-trifluoro-p-tolyl)-D-valinate" RELATED [IUPAC:]
synonym: "tau-fluvalinate" EXACT [ChEBI:]
synonym: "N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester" RELATED [ChEBI:]
synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INISTDXBRIBGOC-XMMISQBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5135

[Term]
id: CHEBI:28044
name: phenylalanine
alt_id: CHEBI:25984
alt_id: CHEBI:8089
def: "An aromatic amino acid that has formula C9H11NO2." []
synonym: "Phenylalanin" RELATED [ChEBI:]
synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanine" EXACT [ChEBI:]
synonym: "fenilalanina" RELATED [ChEBI:]
synonym: "Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32504
relationship: is_conjugate_base_of CHEBI:32505
is_a: CHEBI:33856

[Term]
id: CHEBI:25986
name: phenylalanino group
synonym: "(1-carboxy-2-phenylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanino" RELATED [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:48496
name: 4-nitrophenylalanine
def: "A C-nitro compound that has formula C9H10N2O4." []
synonym: "4-nitrophenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Nitrophenylalanine" RELATED [ChemIDplus:]
synonym: "C9H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTVVZTAFGPQSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:48495
name: methyl 4-nitrophenylalaninate
def: "An amino acid ester that has formula C10H12N2O4." []
synonym: "methyl 2-amino-3-(4-nitrophenyl)propanoate" RELATED [Patent:]
synonym: "methyl 4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUFUQQWIXMPZFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668

[Term]
id: CHEBI:7219
name: beta-naphthyl N-acetylphenylalaninate
def: "An amino acid ester that has formula C21H19NO3." []
synonym: "N-Acetylphenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-DL-phenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:]
synonym: "APNE" RELATED [ChemIDplus:]
synonym: "naphthalen-2-yl N-acetylphenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBXRRTJNJCPGBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668

[Term]
id: CHEBI:27897
name: tryptophan
alt_id: CHEBI:9769
alt_id: CHEBI:27163
def: "An aminoalkylindole that has formula C11H12N2O2." []
synonym: "beta-3-indolylalanine" RELATED [ChEBI:]
synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI:]
synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:]
synonym: "triptofano" RELATED [ChEBI:]
synonym: "tryptophane" RELATED [ChEBI:]
synonym: "Htrp" RELATED [IUPAC:]
synonym: "Tryptophan" EXACT [KEGG COMPOUND:]
synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32727
relationship: is_conjugate_base_of CHEBI:32728
is_a: CHEBI:38631
is_a: CHEBI:33856

[Term]
id: CHEBI:27165
name: tryptophano group
synonym: "[1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "tryptophano" RELATED [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32731
name: 1-tryptophano group
synonym: "tryptophan-1-yl" RELATED [JCBN:]
synonym: "1-tryptophano" RELATED [JCBN:]
synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:18186
name: tyrosine
alt_id: CHEBI:9800
alt_id: CHEBI:15277
alt_id: CHEBI:27176
def: "An amino acid in which the side chain is a para-hydroxyphenyl group." []
synonym: "Tyrosin" RELATED [ChEBI:]
synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tirosina" RELATED [ChEBI:]
synonym: "Tyr" RELATED [ChEBI:]
synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:]
synonym: "Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "tyrosine" EXACT [UniProt:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32784
relationship: is_conjugate_base_of CHEBI:32786
is_a: CHEBI:33856

[Term]
id: CHEBI:27178
name: tyrosino group
synonym: "tyrosino" RELATED [ChEBI:]
synonym: "[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:32788
name: tyrosin-O(4)-yl group
synonym: "tyrosin-O(4)-yl" RELATED [JCBN:]
synonym: "4-(2-amino-2-carboxyethyl)phenoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30661
name: thyronine
def: "A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl." []
synonym: "O-(4-hydroxyphenyl)-DL-tyrosine" RELATED [ChemIDplus:]
synonym: "thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid" RELATED [IUPAC:]
synonym: "C15H15NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKCIOUWDFWQUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62761
is_a: CHEBI:33853

[Term]
id: CHEBI:30662
name: L-thyronine
def: "A thyronine that has formula C15H15NO4." []
synonym: "4-(4-hydroxyphenoxy)-L-phenylalanine" RELATED [IUPAC:]
synonym: "O-(4-hydroxyphenyl)-L-tyrosine" RELATED [IUPAC:]
synonym: "L-thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H15NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKCIOUWDFWQUBT-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30661

[Term]
id: CHEBI:24864
name: iodothyronine
is_a: CHEBI:24862
is_a: CHEBI:33853

[Term]
id: CHEBI:28774
name: 3,3',5'-triiodothyronine
alt_id: CHEBI:1365
alt_id: CHEBI:19863
def: "An iodothyronine that has formula C15H12I3NO4." []
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine" RELATED [IUPAC:]
synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine" RELATED [IUPAC:]
synonym: "3,3',5'-triiodothyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Reverse triiodothyronine" RELATED [ChemIDplus:]
synonym: "Triiodothyronine, reverse" RELATED [KEGG COMPOUND:]
synonym: "3,3',5'-Triiodothyronine" EXACT [KEGG COMPOUND:]
synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24864

[Term]
id: CHEBI:11684
name: 3,3',5'-triiodo-L-thyronine
def: "A 3,3',5'-triiodothyronine that has formula C15H12I3NO4." []
synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodo-L-phenylalanine" RELATED [IUPAC:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:]
synonym: "3,3',5'-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28774

[Term]
id: CHEBI:18258
name: 3,3',5-triiodo-L-thyronine
alt_id: CHEBI:11701
alt_id: CHEBI:13059
alt_id: CHEBI:19894
alt_id: CHEBI:11702
alt_id: CHEBI:45840
alt_id: CHEBI:9722
def: "An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism." []
synonym: "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:]
synonym: "liothyroninum" RELATED INN [ChemIDplus:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine" RELATED [IUPAC:]
synonym: "liothyronine" RELATED INN [ChemIDplus:]
synonym: "3,3',5-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-T3" RELATED [ChemIDplus:]
synonym: "Tertroxin" RELATED BRAND_NAME [DrugBank:]
synonym: "T3" RELATED [ChEBI:]
synonym: "liotironina" RELATED INN [ChemIDplus:]
synonym: "liothyronine" RELATED INN [ChEBI:]
synonym: "Tresitope" RELATED BRAND_NAME [DrugBank:]
synonym: "3,5,3'TRIIODOTHYRONINE" RELATED [PDBeChem:]
synonym: "3,5,3'-Triiodo-L-thyronine" RELATED [KEGG COMPOUND:]
synonym: "L-3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:]
synonym: "Triiodothyronine" RELATED [KEGG COMPOUND:]
synonym: "Liothyronine" RELATED [KEGG COMPOUND:]
synonym: "3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:]
synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24863
is_a: CHEBI:53291
relationship: is_conjugate_acid_of CHEBI:60308
is_a: CHEBI:24864

[Term]
id: CHEBI:35432
name: 3,3',5-triiodo-L-thyronine sulfate
def: "A O-sulfoamino acid that has formula C15H12I3NO7S." []
synonym: "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid" RELATED [ChEBI:]
synonym: "triiodothyronine sulfate" RELATED [ChemIDplus:]
synonym: "3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triiodothyronine sulfuric ester" RELATED [ChemIDplus:]
synonym: "C15H12I3NO7S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBQYQXVJBNDCGY-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37862
is_a: CHEBI:37919

[Term]
id: CHEBI:35430
name: 3,3'-diiodothyronine
def: "An iodothyronine that has formula C15H13I2NO4." []
synonym: "3,3'-T2" RELATED [ChemIDplus:]
synonym: "3,3'-diiodothyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine" RELATED [IUPAC:]
synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPCJBZABTUOGNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24864

[Term]
id: CHEBI:45698
name: 3,3'-diiodo-L-thyronine
alt_id: CHEBI:45695
alt_id: CHEBI:35429
def: "A 3,3'-diiodothyronine that has formula C15H13I2NO4." []
synonym: "3,3'-DEIODO-THYROXINE" RELATED [PDBeChem:]
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:]
synonym: "3,3'-diiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPCJBZABTUOGNM-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35430

[Term]
id: CHEBI:35431
name: 3,3'-diiodo-L-thyronine sulfate
def: "A O-sulfoamino acid that has formula C15H13I2NO7S." []
synonym: "3,3'-T2S" RELATED [ChemIDplus:]
synonym: "3,3'-diiodothyronine-4-sulfate" RELATED [ChemIDplus:]
synonym: "3,3'-T2 sulfate" RELATED [ChemIDplus:]
synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" RELATED [ChemIDplus:]
synonym: "C15H13I2NO7S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBAZIIRGURJZJA-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37862
is_a: CHEBI:37919

[Term]
id: CHEBI:30660
name: thyroxine
def: "An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions." []
synonym: "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine" RELATED [ChemIDplus:]
synonym: "DL-Thyroxine" RELATED [ChemIDplus:]
synonym: "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" RELATED [IUPAC:]
synonym: "Thx" RELATED [IUPAC:]
synonym: "thyroxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24864
is_a: CHEBI:53291
is_a: CHEBI:24863

[Term]
id: CHEBI:30659
name: D-thyroxine
def: "The D-enantiomer of thyroxine." []
synonym: "dextrothyroxine" RELATED [ChemIDplus:]
synonym: "D-thyroxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine" RELATED [ChemIDplus:]
synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30660

[Term]
id: CHEBI:18332
name: L-thyroxine
alt_id: CHEBI:45848
alt_id: CHEBI:21406
alt_id: CHEBI:13177
alt_id: CHEBI:7663
def: "The L-enantiomer of thyroxine." []
synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:]
synonym: "L-T4" RELATED [ChemIDplus:]
synonym: "levothyroxine" RELATED [ChemIDplus:]
synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:]
synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:]
synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "T4" RELATED [ChEBI:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [PDBeChem:]
synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [PDBeChem:]
synonym: "L-Thyroxine" EXACT [KEGG COMPOUND:]
synonym: "Levothyroxin" RELATED [KEGG COMPOUND:]
synonym: "C15H11I4NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30660
relationship: is_conjugate_acid_of CHEBI:60302
is_a: CHEBI:24863
is_a: CHEBI:53291
is_a: CHEBI:25359

[Term]
id: CHEBI:53508
name: thyroxine sulfate
def: "An iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function." []
synonym: "T4 Sulfate" RELATED [ChemIDplus:]
synonym: "Thyroxine-4-sulfate" RELATED [ChemIDplus:]
synonym: "T4S" RELATED [SUBMITTER:]
synonym: "thyroxine 4-sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11I4NO7S" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYXIJUZWSSQICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24864
relationship: is_conjugate_acid_of CHEBI:58910

[Term]
id: CHEBI:32771
name: 3-fluorotyrosine
def: "A fluoroamino acid that has formula C9H10FNO3." []
synonym: "3-fluorotyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24068

[Term]
id: CHEBI:35621
name: alpha-aminobutyric acid
def: "A short-chain fatty acid that has formula C4H9NO2." []
synonym: "butyrine" RELATED [ChemIDplus:]
synonym: "2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AABA" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:35738
name: mycosporine-like amino acid
def: "Water-soluble UV-absorbing secondary metabolites characterized by a cyclohexenone or cycloheximine chromophore conjugated with the nitrogen substituents of amino acids or their imino alcohols. They typically have absorption maxima ranging from 309 to 360 nm and an average molecular weight of around 300. They occur in taxonomically diverse organisms." []
synonym: "MAA" RELATED [ChEBI:]
synonym: "mycosporine-like amino acids" RELATED [ChEBI:]
synonym: "mycosporine-like amino acid" EXACT [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:35671
name: porphyra-334
synonym: "(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@@](\\N=C1CC(O)(CO)CC(NCC(O)=O)=C\\1OC)([C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIZAVBQHHMQOQF-KKUJBODISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35738
is_a: CHEBI:33272

[Term]
id: CHEBI:27578
name: alpha-amino-gamma-cyanobutanoic acid
alt_id: CHEBI:10210
alt_id: CHEBI:22443
is_a: CHEBI:33704
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:28030
name: L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid
alt_id: CHEBI:6157
alt_id: CHEBI:21196
is_a: CHEBI:33704
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:15914
name: 2-amino-4-oxopentanoic acid
alt_id: CHEBI:1008
alt_id: CHEBI:11514
alt_id: CHEBI:19462
def: "A derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively." []
synonym: "2-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-4-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-amino-4-oxopentanoic acid" EXACT [UniProt:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUCHWTCTBHQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35950

[Term]
id: CHEBI:15885
name: L-2-amino-4-chloropent-4-enoic acid
alt_id: CHEBI:6158
alt_id: CHEBI:21198
def: "An alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration." []
synonym: "(2S)-2-amino-4-chloropent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-4-chloro-4-pentenoic acid" RELATED [ChemIDplus:]
synonym: "2-Amino-4-chloro-4-pentenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H8ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(Cl)=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:36683
relationship: is_conjugate_base_of CHEBI:32819

[Term]
id: CHEBI:16926
name: 2,5-diaminohexanoic acid
alt_id: CHEBI:928
alt_id: CHEBI:19369
alt_id: CHEBI:11447
def: "An alpha-amino acid that has formula C6H14N2O2." []
synonym: "2,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Diaminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "2,5-diaminohexanoic acid" EXACT [UniProt:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVCRLBFUJAKOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:57950

[Term]
id: CHEBI:19450
name: 2-amino-5-oxohexanoic acid
def: "A 5-oxo monocarboxylic acid that has formula C6H11NO3." []
synonym: "2-amino-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSIJECNNZVKMJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:35952
relationship: is_conjugate_acid_of CHEBI:1010

[Term]
id: CHEBI:28075
name: 2-amino-2-methylbutanoic acid
alt_id: CHEBI:19445
alt_id: CHEBI:992
is_a: CHEBI:22918
is_a: CHEBI:33704
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:36077
name: topaquinone
def: "An alpha-amino acid that has formula C9H9NO5." []
synonym: "2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-trihydroxyphenylalanine quinone" RELATED [ChEBI:]
synonym: "C9H9NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGMJSPIGDFKRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:16886
name: 2-aminomuconic acid
alt_id: CHEBI:1021
alt_id: CHEBI:19473
alt_id: CHEBI:11524
def: "The 2-amino derivative of muconic acid." []
synonym: "2-aminohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminomuconic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Aminomuconate" RELATED [KEGG COMPOUND:]
synonym: "2-Aminomuconate" RELATED [KEGG COMPOUND:]
synonym: "2-aminomuconic acid" EXACT [UniProt:]
synonym: "C6H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N\\C(=C/C=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRHONLCTYUYMIQ-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:57937

[Term]
id: CHEBI:17027
name: allysine
alt_id: CHEBI:11519
alt_id: CHEBI:13764
alt_id: CHEBI:2605
def: "An alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group." []
synonym: "allysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxonorleucine" RELATED [ChemIDplus:]
synonym: "2-amino-5-formylvaleric acid" RELATED [ChemIDplus:]
synonym: "alpha-aminoadipic delta-semialdehyde" RELATED [ChemIDplus:]
synonym: "alpha-aminoadipic acid delta-semialdehyde" RELATED [ChemIDplus:]
synonym: "HCO-[CH2]3-CH(NH2)-COOH" RELATED [IUPAC:]
synonym: "2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "Allysine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:36405
name: 2-aminohexanoic acid
def: "An alpha-amino acid that has formula C6H13NO2." []
synonym: "2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "norleucine" RELATED [ChemIDplus:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:18347
name: L-2-aminohexanoic acid
alt_id: CHEBI:21204
alt_id: CHEBI:44357
alt_id: CHEBI:13055
alt_id: CHEBI:44414
alt_id: CHEBI:6276
def: "A 2-aminohexanoic acid that has formula C6H13NO2." []
synonym: "L(+)-norleucine" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-norleucine" RELATED [ChemIDplus:]
synonym: "NORLEUCINE" RELATED [PDBeChem:]
synonym: "L-2-Aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Aminohexanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Aminohexanoic acid" RELATED [KEGG COMPOUND:]
synonym: "L-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Norleucine" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:21203
is_a: CHEBI:36405
is_a: CHEBI:25359

[Term]
id: CHEBI:42101
name: D-2-aminohexanoic acid
alt_id: CHEBI:42097
alt_id: CHEBI:36406
def: "A 2-aminohexanoic acid that has formula C6H13NO2." []
synonym: "D-NORLEUCINE" RELATED [PDBeChem:]
synonym: "D-(-)-norleucine" RELATED [ChemIDplus:]
synonym: "(2R)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36405

[Term]
id: CHEBI:30653
name: homoserine
def: "An alpha-amino acid that has formula C4H9NO3." []
synonym: "2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hse" RELATED [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:62980

[Term]
id: CHEBI:15699
name: L-homoserine
alt_id: CHEBI:21330
alt_id: CHEBI:13123
alt_id: CHEBI:6246
alt_id: CHEBI:43131
def: "The L-enantiomer of homoserine." []
synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "L-Homoserine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG COMPOUND:]
synonym: "L-HOMOSERINE" EXACT [PDBeChem:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30653

[Term]
id: CHEBI:16288
name: O-acetyl-L-homoserine
alt_id: CHEBI:12684
alt_id: CHEBI:7667
alt_id: CHEBI:12709
alt_id: CHEBI:21937
def: "The O-acetyl derivative of L-homoserine." []
synonym: "(2S)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Acetyl-L-homoserine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7671
is_a: CHEBI:22195

[Term]
id: CHEBI:30654
name: D-homoserine
def: "A homoserine that has formula C4H9NO3." []
synonym: "D-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30653

[Term]
id: CHEBI:37034
name: O-acetyl-D-homoserine
def: "A O-acetylhomoserine that has formula C6H11NO4." []
synonym: "(2R)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7671

[Term]
id: CHEBI:7671
name: O-acetylhomoserine
def: "An alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate." []
synonym: "4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Acetylhomoserine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:47622

[Term]
id: CHEBI:55414
name: N-acylhomoserine
def: "An N-acyl-amino acid consisting of homoserine bearing an unspecified N-acyl substituent." []
synonym: "N-alkanoylhomoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acylhomoserines" RELATED [ChEBI:]
synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCCC(NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21653
relationship: is_conjugate_acid_of CHEBI:58947

[Term]
id: CHEBI:55412
name: N-acyl-L-homoserine
def: "The L-enantiomer of N-acylhomoserine." []
synonym: "N-alkanoyl-L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acyl-L-homoserines" RELATED [ChEBI:]
synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:55414
relationship: is_conjugate_acid_of CHEBI:58921

[Term]
id: CHEBI:55415
name: N-acyl-D-homoserine
def: "The D-enantiomer of N-acylhomoserine." []
synonym: "N-acyl-D-homoserines" RELATED [ChEBI:]
synonym: "N-alkanoyl-D-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:55414

[Term]
id: CHEBI:16273
name: 2-amino-3-oxo-4-(phosphonooxy)butanoic acid
alt_id: CHEBI:11506
alt_id: CHEBI:996
def: "A O-phosphoamino acid that has formula C4H8NO7P." []
synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT [UniProt:]
synonym: "2-Amino-3-oxo-4-phosphonooxybutyrate" RELATED [KEGG COMPOUND:]
synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMKSRFWSQAKTOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21968
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:57709

[Term]
id: CHEBI:3079
name: betanidin
def: "An alpha-amino acid that has formula C18H16N2O8." []
synonym: "(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate" RELATED [IUPAC:]
synonym: "Betanidin" EXACT [KEGG COMPOUND:]
synonym: "2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-" RELATED [KEGG COMPOUND:]
synonym: "C18H16N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBJUSJOGHYQDQX-AAEUAGOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:2621
name: amaranthin
def: "A O-glycosylglycoside that has formula C30H34N2O19." []
synonym: "Amarantin" RELATED [ChemIDplus:]
synonym: "Amaranthin betacyanin" RELATED [ChemIDplus:]
synonym: "Amaranthin" EXACT [KEGG COMPOUND:]
synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H34N2O19" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CN1[C@@H](Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C(O)[C@H](O)C3O)C(O)=O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t12-,14-,17+,18+,19-,20-,21?,22?,23-,24+,29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNGVOGUQLNOBKK-WHJZBEKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:38263
name: 2-amino-3-hydroxybutanoic acid
def: "An alpha-amino acid that has formula C4H9NO3." []
synonym: "2-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:38262
name: allothreonine
synonym: "rel-(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38263

[Term]
id: CHEBI:32826
name: D-allothreonine
alt_id: CHEBI:29378
alt_id: CHEBI:31452
def: "An allothreonine that has formula C4H9NO3." []
synonym: "(R)-allothreonine" RELATED [ChemIDplus:]
synonym: "(2R,3R)-allothreonine" RELATED [ChemIDplus:]
synonym: "D-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "D-Allothreonine" EXACT [KEGG COMPOUND:]
synonym: "D-allo-Threonine" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38262

[Term]
id: CHEBI:28718
name: L-allothreonine
alt_id: CHEBI:40698
alt_id: CHEBI:6174
alt_id: CHEBI:21221
def: "An allothreonine that has formula C4H9NO3." []
synonym: "allo-L-threonine" RELATED [ChemIDplus:]
synonym: "L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "ALLO-THREONINE" RELATED [PDBeChem:]
synonym: "L-Allothreonine" EXACT [KEGG COMPOUND:]
synonym: "L-allo-Threonine" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38262

[Term]
id: CHEBI:26986
name: threonine
synonym: "threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Threonin" RELATED [ChEBI:]
synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32832
relationship: is_conjugate_base_of CHEBI:32833
is_a: CHEBI:38263

[Term]
id: CHEBI:26988
name: threonino group
synonym: "threonino" RELATED [JCBN:]
synonym: "rel-[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332

[Term]
id: CHEBI:26985
name: threonin-O(3)-yl group
synonym: "threonin-O(3)-yl" RELATED [JCBN:]
synonym: "rel-[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:38264
name: 2-amino-3-methylpentanoic acid
synonym: "CCC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:22918

[Term]
id: CHEBI:22359
name: alloisoleucine
synonym: "alloisoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38264

[Term]
id: CHEBI:24898
name: isoleucine
synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:]
synonym: "Hile" RELATED [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32613
relationship: is_conjugate_acid_of CHEBI:32612
is_a: CHEBI:38264

[Term]
id: CHEBI:32614
name: isoleucino group
synonym: "rel-[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoleucino" RELATED [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:9690
name: tricholomic acid
synonym: "(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Amino-3-oxo-5-isoxazolidineacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Tricholomic acid" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTHMUJMQOXQYBR-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:55375

[Term]
id: CHEBI:18257
name: ornithine
alt_id: CHEBI:7784
def: "An alpha-amino acid that has formula C5H12N2O2." []
synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orn" RELATED [IUPAC:]
synonym: "Ornithine" EXACT [KEGG COMPOUND:]
synonym: "2,5-Diaminovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32964
relationship: is_conjugate_base_of CHEBI:46912

[Term]
id: CHEBI:15729
name: L-ornithine
alt_id: CHEBI:6280
alt_id: CHEBI:13148
alt_id: CHEBI:21367
def: "An ornithine that has formula C5H12N2O2." []
synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ornithine" RELATED [ChemIDplus:]
synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ornithine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2,5-diaminovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2,5-Diaminopentanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "L-ornithine" EXACT [ChEBI:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18257
relationship: is_conjugate_base_of CHEBI:46911
relationship: is_conjugate_acid_of CHEBI:46914

[Term]
id: CHEBI:46935
name: N(5)-L-ornithino group
synonym: "[(4S)-4-amino-4-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-L-ornithino" RELATED [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46934

[Term]
id: CHEBI:46934
name: N(5)-ornithino group
synonym: "N(5)-ornithino" RELATED [JCBN:]
synonym: "(4-amino-4-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:41948
name: 2-(difluoromethyl)ornithine
alt_id: CHEBI:4761
alt_id: CHEBI:41946
def: "A fluoroamino acid that has formula C6H12F2N2O2." []
synonym: "2,5-diamino-2-(difluoromethyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eflornithine" RELATED [KEGG COMPOUND:]
synonym: "DFMO" RELATED [ChemIDplus:]
synonym: "alpha-difluoromethylornithine" RELATED [ChemIDplus:]
synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-Ornithine, 2-(difluoromethyl)-" RELATED [KEGG COMPOUND:]
synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" RELATED [PDBeChem:]
synonym: "C6H12F2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(N)(C(F)F)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLCYCQAOQCDTCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24068

[Term]
id: CHEBI:48305
name: 2-aminobut-2-enoic acid
def: "An alpha-amino acid that has formula C4H7NO2." []
synonym: "2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:58739

[Term]
id: CHEBI:27971
name: 2-aminoisobutyric acid
alt_id: CHEBI:19446
alt_id: CHEBI:993
def: "A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays." []
synonym: "2MA" RELATED [ChEBI:]
synonym: "2-amino-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "alpha,alpha-dimethylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dimethylglycine" RELATED [ChEBI:]
synonym: "2-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminoisobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylalanine" RELATED [ChEBI:]
synonym: "alpha-aminoisobutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "AIB" RELATED [ChemIDplus:]
synonym: "alpha-methylalanine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoisobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16228
is_a: CHEBI:33704

[Term]
id: CHEBI:17844
name: 2-amino-3-oxobutanoic acid
alt_id: CHEBI:11507
alt_id: CHEBI:998
def: "A 3-oxo monocarboxylic acid that has formula C4H7NO3." []
synonym: "2-amino-3-ketobutyrate" RELATED [ChemIDplus:]
synonym: "2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-oxobutanoate" RELATED [UniProt:]
synonym: "2-Amino-3-oxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-acetoacetate" RELATED [KEGG COMPOUND:]
synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:47881
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:50607
name: dityrosine
def: "A compound comprising two tyrosine residues linked at carbon-3 of their benzene rings." []
synonym: "o,o-dityrosine" RELATED [ChemIDplus:]
synonym: "alpha,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "3,3'-dityrosine" RELATED [ChEBI:]
synonym: "bityrosine" RELATED [ChemIDplus:]
synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:22888

[Term]
id: CHEBI:50609
name: LL-dityrosine
def: "A dityrosine that has formula C18H20N2O6." []
synonym: "(2S,2'S)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-di-L-tyrosine" RELATED [ChEBI:]
synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50607

[Term]
id: CHEBI:50610
name: DD-dityrosine
def: "A dityrosine that has formula C18H20N2O6." []
synonym: "(2R,2'R)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-di-D-tyrosine" RELATED [ChEBI:]
synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50607

[Term]
id: CHEBI:50611
name: N,N'-diformyldityrosine
def: "A N-formyl amino acid that has formula C20H20N2O8." []
synonym: "N,N'-bisformyl dityrosine" RELATED [ChEBI:]
synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[2-(formylamino)propanoic acid]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUNKRBSXIMLJRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:50759

[Term]
id: CHEBI:50868
name: penicillamine
def: "An alpha-amino acid that has formula C5H11NO2S." []
synonym: "3,3-dimethylcysteine" RELATED [ChemIDplus:]
synonym: "(+-)-penicillamine" RELATED [ChemIDplus:]
synonym: "D,L-penicillamine" RELATED [ChemIDplus:]
synonym: "2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-beta-mercaptovaline" RELATED [ChemIDplus:]
synonym: "3-sulfanylvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-mercaptovaline" RELATED [ChemIDplus:]
synonym: "DL-3-mercaptovaline" RELATED [ChemIDplus:]
synonym: "2-amino-3-mercapto-3-methylbutyric acid" RELATED [ChemIDplus:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)C(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:7959
name: D-penicillamine
alt_id: CHEBI:469179
def: "An optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning." []
synonym: "penicillaminum" RELATED INN [ChemIDplus:]
synonym: "D-(-)-penicillamine" RELATED [ChemIDplus:]
synonym: "penicilamina" RELATED INN [ChemIDplus:]
synonym: "(S)-3,3-dimethylcysteine" RELATED [ChemIDplus:]
synonym: "(-)-penicillamine" RELATED [ChemIDplus:]
synonym: "3-mercapto-D-valine" RELATED [ChemIDplus:]
synonym: "D-Penamine" RELATED BRAND_NAME [NIST Chemistry WebBook:]
synonym: "penicillamine" RELATED INN [KEGG DRUG:]
synonym: "Cuprimine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-beta,beta-dimethylcysteine" RELATED [NIST Chemistry WebBook:]
synonym: "PA" RELATED [ChEBI:]
synonym: "3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Depen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(S)-2-amino-3-mercapto-3-methylbutanoic acid" RELATED [ChEMBL:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50868

[Term]
id: CHEBI:61224
name: benzylpenillamine
def: "An imidazolyl carboxylic acid consisting of imidazole having a benzyl substituent at position 2 and a 3-methyl-3-sulfanylbutanoic acid 2-yl moiety at the 1-position." []
synonym: "(2S)-2-(2-benzyl-1H-imidazol-1-yl)-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-benzylpenillamine" RELATED [ChEBI:]
synonym: "C15H18N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N2O2S/c1-15(2,20)13(14(18)19)17-9-8-16-12(17)10-11-6-4-3-5-7-11/h3-9,13,20H,10H2,1-2H3,(H,18,19)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKKMZZILRVHLJN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38307

[Term]
id: CHEBI:50869
name: L-penicillamine
def: "The L-enantiomer of penicillamine." []
synonym: "L-Pen" RELATED [ChEBI:]
synonym: "3-mercapto-L-valine" RELATED [ChemIDplus:]
synonym: "penicillamine L-form" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-sulfanyl-L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-beta-mercaptovaline" RELATED [ChemIDplus:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50868

[Term]
id: CHEBI:20725
name: 6-hydroxydopa
def: "An alpha-amino acid that has formula C9H11NO5." []
synonym: "2,5-dihydroxytyrosine" RELATED [ChemIDplus:]
synonym: "2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-trihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "6-OHdopa" RELATED [ChemIDplus:]
synonym: "3,4,6-trihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "3,4,6-topa" RELATED [ChemIDplus:]
synonym: "C9H11NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(O)c(O)cc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLKRUSPZOTYMAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:18053
name: 1-aminocyclopropanecarboxylic acid
alt_id: CHEBI:39590
alt_id: CHEBI:609
alt_id: CHEBI:19027
alt_id: CHEBI:19028
def: "A alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position." []
synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [PDBeChem:]
synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1(CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:30526

[Term]
id: CHEBI:21746
name: 1-malonylaminocyclopropanecarboxylic acid
is_a: CHEBI:18053

[Term]
id: CHEBI:9068
name: Se-methylselenocysteine
def: "An alpha-amino acid compound having methylselanylmethyl as the side-chain." []
synonym: "2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:]
synonym: "Se-Methylselenocysteine" EXACT [KEGG COMPOUND:]
synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:]
synonym: "Selenohomocysteine" RELATED [ChemIDplus:]
synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:]
synonym: "3-(Methylseleno)alanine" RELATED [ChemIDplus:]
synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26632
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:53128
relationship: is_conjugate_base_of CHEBI:53132

[Term]
id: CHEBI:55477
name: N-phenylglycine
def: "A glycine carrying an N-phenyl substituent." []
synonym: "N-phenylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anilinoacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "NPG" RELATED [ChEBI:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPKSPKHJBVJUKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:55484
name: alpha-phenylglycine
alt_id: CHEBI:316276
def: "An amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine." []
synonym: "Amino(phenyl)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Amino-2-phenylacetic acid" RELATED [ChemIDplus:]
synonym: "alpha-amino-alpha-Toluic acid" RELATED [ChemIDplus:]
synonym: "DL-2-phenylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Aminophenylacetic acid" RELATED [ChemIDplus:]
synonym: "DL-alpha-phenylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Aminobenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "DL-phenylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Phenylglycine" RELATED [ChemIDplus:]
synonym: "Amino-phenyl-acetic acid" RELATED [ChEMBL:]
synonym: "amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:44962
name: D-alpha-phenylglycine
alt_id: CHEBI:439820
alt_id: CHEBI:44959
alt_id: CHEBI:44925
def: "The R stereoisomer of alpha-phenylglycine." []
synonym: "(2R)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-alpha-Phenylglycine" RELATED [ChemIDplus:]
synonym: "(R)-phenylglycine" RELATED [ChEMBL:]
synonym: "(2R)-amino(phenyl)ethanoic acid" RELATED [PDBeChem:]
synonym: "D-PHENYLGLYCINE" RELATED [PDBeChem:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55484

[Term]
id: CHEBI:439819
name: L-alpha-phenylglycine
def: "The S stereoisomer of alpha-phenylglycine." []
synonym: "(alphaS)-alpha-aminobenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "L-Phenylglycine" RELATED [ChemIDplus:]
synonym: "L-(+)-alpha-Phenylglycine" RELATED [ChemIDplus:]
synonym: "L-(+)-alpha-Aminophenylacetic acid" RELATED [ChemIDplus:]
synonym: "L-(+)-2-Phenylglycine" RELATED [ChemIDplus:]
synonym: "(2S)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55484

[Term]
id: CHEBI:28714
name: S-butyl-DL-homocysteine (S,R)-sulfoximine
alt_id: CHEBI:22039
alt_id: CHEBI:8953
def: "A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl." []
synonym: "DL-butathionine-(S,R)-sulfoximine" RELATED [ChEBI:]
synonym: "buthionine sulfoximine" RELATED [ChemIDplus:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butyric acid" RELATED [ChEBI:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" RELATED [ChEBI:]
synonym: "Buthionine sulfoximine" RELATED [KEGG COMPOUND:]
synonym: "S-Butyl-DL-homocysteine-[S,R]-sulfoximine" RELATED [KEGG COMPOUND:]
synonym: "C8H18N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJQFBVYMGADDTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38084
is_a: CHEBI:33704
is_a: CHEBI:24610

[Term]
id: CHEBI:18377
name: N-formylkynurenine
alt_id: CHEBI:5156
alt_id: CHEBI:12509
def: "An alpha-amino acid that has formula C11H12N2O4." []
synonym: "N-formylkynurenine" EXACT [UniProt:]
synonym: "2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-formamidobenzoyl)alanine" RELATED [ChEBI:]
synonym: "Formylkynurenine" RELATED [KEGG COMPOUND:]
synonym: "N-Formylkynurenine" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704

[Term]
id: CHEBI:30249
name: N-formyl-L-kynurenine
alt_id: CHEBI:13100
alt_id: CHEBI:6215
alt_id: CHEBI:12505
alt_id: CHEBI:21712
def: "A N-formylkynurenine that has formula C11H12N2O4." []
synonym: "N'-formylkynurenine" RELATED [ChemIDplus:]
synonym: "3-(2-formamidobenzoyl)-L-alanine" RELATED [ChEBI:]
synonym: "N-formylkynurenine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-kynurenine" EXACT [KEGG COMPOUND:]
synonym: "L-Formylkynurenine" RELATED [KEGG COMPOUND:]
synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18377

[Term]
id: CHEBI:36407
name: 5-hydroxy-N-formyl-L-kynurenine
alt_id: CHEBI:20578
def: "A 5-hydroxy-N-formylkynurenine that has formula C11H12N2O5." []
synonym: "(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSTOUSIIVKMJBU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2065

[Term]
id: CHEBI:2065
name: 5-hydroxy-N-formylkynurenine
def: "A modified amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent." []
synonym: "5-Hydroxy-N-formylkynurenine" EXACT [KEGG COMPOUND:]
synonym: "2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:59951
name: pentosidine
def: "An imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively." []
synonym: "6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H26N6O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYEKKSTZQYEZPU-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:46908

[Term]
id: CHEBI:60458
name: 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid
def: "Ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic." []
synonym: "(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid" RELATED [ChEBI:]
synonym: "1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid" RELATED [ChEBI:]
synonym: "C12H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](c1ccccc1)n1cncc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGYCCBLTSWHXIS-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:33704

[Term]
id: CHEBI:4910
name: etomidate
alt_id: CHEBI:129090
def: "The ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity." []
synonym: "R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate" RELATED [ChemIDplus:]
synonym: "(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate" RELATED [ChemIDplus:]
synonym: "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester" RELATED [ChEBI:]
synonym: "Etomidate" EXACT [KEGG COMPOUND:]
synonym: "ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-etomidate" RELATED [ChemIDplus:]
synonym: "(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "etomidatum" RELATED INN [ChemIDplus:]
synonym: "etomidate" RELATED INN [ChemIDplus:]
synonym: "etomidato" RELATED INN [ChemIDplus:]
synonym: "3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester" RELATED [ChEMBL:]
synonym: "C14H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1cncn1[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:46668
is_a: CHEBI:46874

[Term]
id: CHEBI:47676
name: 3-selenino-L-alanine
def: "An alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position." []
synonym: "Selenocysteine seleninic acid" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-amino-3-selenino-propanoic acid" RELATED [ChEBI:]
synonym: "3-selenino-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-seleninoalanine" RELATED [ChEBI:]
synonym: "3-Seleninoalanine" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO4Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[Se](O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNQFMZMZJWKKEH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26632
is_a: CHEBI:33704

[Term]
id: CHEBI:5854
name: Ibotenic acid
is_a: CHEBI:33704

[Term]
id: CHEBI:33856
name: aromatic amino acid
alt_id: CHEBI:13820
alt_id: CHEBI:2835
alt_id: CHEBI:22623
synonym: "aromatic amino acids" RELATED [ChEBI:]
synonym: "aromatic amino acid" EXACT [UniProt:]
synonym: "Aromatic amino acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33659
is_a: CHEBI:33709

[Term]
id: CHEBI:22495
name: aminobenzoic acid
synonym: "Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:33856

[Term]
id: CHEBI:30753
name: 4-aminobenzoic acid
alt_id: CHEBI:1783
alt_id: CHEBI:113372
alt_id: CHEBI:20315
alt_id: CHEBI:44778
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "p-aminobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "para-aminobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PABA" RELATED [NIST Chemistry WebBook:]
synonym: "4-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "4-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "ABEE" RELATED [KEGG COMPOUND:]
synonym: "4-Aminobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-benzoic acid" RELATED [ChEMBL:]
synonym: "4-AMINOBENZOIC ACID" EXACT [PDBeChem:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22495
relationship: is_conjugate_acid_of CHEBI:17836

[Term]
id: CHEBI:30875
name: 4-(oxaloamino)benzoic acid
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "4-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:]
synonym: "C9H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-5(2-4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHLBZSTXMLUZKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37813

[Term]
id: CHEBI:8430
name: procaine
def: "A benzoate ester that has formula C13H20N2O2." []
synonym: "procaina" RELATED INN [ChemIDplus:]
synonym: "Vitamin H3" RELATED [ChemIDplus:]
synonym: "p-Aminobenzoic acid 2-diethylaminoethyl ester" RELATED [ChemIDplus:]
synonym: "beta-(diethylamino)ethyl 4-aminobenzoate" RELATED [NIST Chemistry WebBook:]
synonym: "2-(diethylamino)ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Procaine" EXACT [KEGG COMPOUND:]
synonym: "procaine" RELATED INN [ChemIDplus:]
synonym: "2-Diethylaminoethyl p-aminobenzoate" RELATED [ChemIDplus:]
synonym: "procainum" RELATED INN [ChemIDplus:]
synonym: "beta-(diethylamino)ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:]
synonym: "C13H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054
relationship: is_conjugate_base_of CHEBI:52160

[Term]
id: CHEBI:42682
name: 3-aminobenzoic acid
alt_id: CHEBI:30760
alt_id: CHEBI:42675
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "3-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "m-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "3-carboxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "m-carboxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "MABA" RELATED [ChemIDplus:]
synonym: "3-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-aminobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-AMINOBENZOIC ACID" EXACT [PDBeChem:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30761
is_a: CHEBI:22495

[Term]
id: CHEBI:30868
name: 3-(oxaloamino)benzoic acid
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "3-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:]
synonym: "3-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMBQSOHQNOTRPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37813

[Term]
id: CHEBI:30754
name: anthranilic acid
alt_id: CHEBI:22577
alt_id: CHEBI:2757
alt_id: CHEBI:22578
alt_id: CHEBI:40980
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "2-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "o-carboxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "o-Aminobenzoesaeure" RELATED [ChEBI:]
synonym: "2-carboxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-aminobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Anthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "Vitamin L1" RELATED [KEGG COMPOUND:]
synonym: "o-Aminobenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-AMINOBENZOIC ACID" RELATED [PDBeChem:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16567
is_a: CHEBI:22495

[Term]
id: CHEBI:42638
name: flufenamic acid
alt_id: CHEBI:42631
alt_id: CHEBI:31619
def: "An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent." []
synonym: "Flufenaminsaeure" RELATED [ChEBI:]
synonym: "flufenamic acid" RELATED INN [ChemIDplus:]
synonym: "fluphenamic acid" RELATED [ChemIDplus:]
synonym: "Achless" RELATED BRAND_NAME [ChemIDplus:]
synonym: "acide flufenamique" RELATED INN [ChemIDplus:]
synonym: "acidum flufenamicum" RELATED INN [ChemIDplus:]
synonym: "acido flufenamico" RELATED INN [ChemIDplus:]
synonym: "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID" RELATED [PDBeChem:]
synonym: "N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "N-(3-trifluoromethylphenyl)anthranilic acid" RELATED [ChemIDplus:]
synonym: "3'-trifluoromethyldiphenylamine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Flufenamic acid" EXACT [KEGG COMPOUND:]
synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "FFA" RELATED [KEGG COMPOUND:]
synonym: "2-[3-(trifluoromethyl)anilino]benzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10F3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33856
relationship: is_conjugate_acid_of CHEBI:520819
is_a: CHEBI:37143

[Term]
id: CHEBI:16116
name: 3-hydroxy-4-methylanthranilic acid
alt_id: CHEBI:1527
def: "A monohydroxybenzoic acid that has formula C8H9NO3." []
synonym: "4-Methyl-3-hydroxyanthranilic acid" RELATED [ChemIDplus:]
synonym: "3,4-Cresotic acid, 2-amino-" RELATED [ChemIDplus:]
synonym: "2-amino-3-hydroxy-4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C(O)=O)c(N)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYZONAXDAWHDMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36558
is_a: CHEBI:25389

[Term]
id: CHEBI:15793
name: 3-hydroxyanthranilic acid
alt_id: CHEBI:1536
alt_id: CHEBI:39887
def: "An aminobenzoic acid that has formula C7H7NO3." []
synonym: "3-Oxyanthranilic acid" RELATED [ChemIDplus:]
synonym: "2-Amino-3-hydroxy-benzoic acid" RELATED [ChemIDplus:]
synonym: "2-Amino-3-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "2-amino-3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ohaa" RELATED [ChemIDplus:]
synonym: "3-Hydroxyanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(O)cccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36559
is_a: CHEBI:22723
is_a: CHEBI:22495

[Term]
id: CHEBI:27440
name: 3-methoxyanthranilic acid
alt_id: CHEBI:1578
def: "An aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group." []
synonym: "2-amino-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(C(O)=O)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:20109
is_a: CHEBI:22723
is_a: CHEBI:22495

[Term]
id: CHEBI:16394
name: N-methylanthranilic acid
alt_id: CHEBI:7313
def: "An aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group." []
synonym: "2-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methyl-o-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-(Methylamino)benzoic acid" RELATED [ChemIDplus:]
synonym: "N-Methyl-2-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "N-Methylanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "2-(Methylamino)benzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36557
is_a: CHEBI:33856

[Term]
id: CHEBI:30305
name: N-methylanthraniloyl-CoA
alt_id: CHEBI:29645
alt_id: CHEBI:12607
def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid." []
synonym: "N-methylanthranilyl-CoA" RELATED [ChEBI:]
synonym: "S-[2-(methylamino)benzoyl]-coenzyme A" RELATED [ChEBI:]
synonym: "N-methylanthraniloyl-coenzyme A" RELATED [ChEBI:]
synonym: "N-methylanthranilyl-coenzyme A" RELATED [ChEBI:]
synonym: "N-Methylanthraniloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methylanthraniloyl-CoA" EXACT [UniProt:]
synonym: "C29H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYCZFHXLKCLDQL-SXQYHYLKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58630
is_a: CHEBI:61940

[Term]
id: CHEBI:7091
name: N-(5-phospho-beta-D-ribosyl)anthranilic acid
def: "A ribose monophosphate that has formula C12H16NO9P." []
synonym: "N-(2-carboxyphenyl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NPRAT" RELATED [ChemIDplus:]
synonym: "N-(5-Phosphoribosyl)anthranilic acid" RELATED [KEGG COMPOUND:]
synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:]
synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMFMJXPRNJUYMB-GWOFURMSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18277
is_a: CHEBI:35159
is_a: CHEBI:21731

[Term]
id: CHEBI:15472
name: anthraniloyl-CoA
alt_id: CHEBI:13842
alt_id: CHEBI:22579
alt_id: CHEBI:2758
alt_id: CHEBI:11521
def: "An aroyl-CoA having 2-aminobenzoyl as the S-acyl group." []
synonym: "anthranilyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthranilyl-CoA" RELATED [ChEBI:]
synonym: "anthraniloyl-coenzyme A" RELATED [ChEBI:]
synonym: "Anthranilyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Aminobenzoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLURBJBQJZCJHJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57331
is_a: CHEBI:61940

[Term]
id: CHEBI:44493
name: 2-(oxaloamino)benzoic acid
alt_id: CHEBI:44490
alt_id: CHEBI:30869
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:]
synonym: "2-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:]
synonym: "2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYNNSFEMMNINN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37813

[Term]
id: CHEBI:40326
name: 5-iodo-2-(oxaloamino)benzoic acid
alt_id: CHEBI:30877
alt_id: CHEBI:40319
def: "An organoiodine compound that has formula C9H6INO5." []
synonym: "5-iodo-2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:]
synonym: "2-[(carboxycarbonyl)amino]-5-iodobenzoic acid" RELATED [PDBeChem:]
synonym: "C9H6INO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHSWHSQPJKMCPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142

[Term]
id: CHEBI:49194
name: 3-(1-carboxyvinyloxy)anthranilic acid
def: "A dicarboxylic acid that has formula C10H9NO5." []
synonym: "3-(1-carboxyvinyloxy)anthranilic acid" EXACT [UniProt:]
synonym: "2-amino-3-[(1-carboxyvinyl)oxy]benzoic acid" RELATED [IUPAC:]
synonym: "2-amino-3-[(1-carboxyethenyl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO5" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(OC(=C)C(O)=O)cccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGCPIKCAFSGNKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58790

[Term]
id: CHEBI:1403
name: 3,5-dihydroxyanthranilic acid
def: "A dihydroxybenzoic acid that has formula C7H7NO4." []
synonym: "3,5-Dihydroxyanthranilate" RELATED [KEGG COMPOUND:]
synonym: "2-amino-3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dihydroxyanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(O)cc(O)cc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNJVIEZDTMREOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778

[Term]
id: CHEBI:17469
name: N-adenylylanthranilic acid
alt_id: CHEBI:12588
alt_id: CHEBI:7244
alt_id: CHEBI:21667
def: "An organic phosphoramidate that has formula C17H19N6O8P." []
synonym: "2-[N-(5'-adenylyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-{[(2-carboxyphenyl)amino](hydroxy)phosphoryl}adenosine" RELATED [IUPAC:]
synonym: "N-Adenylylanthranilate" RELATED [KEGG COMPOUND:]
synonym: "C17H19N6O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)Nc2ccccc2C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRPRDYILQKJWNN-XNIJJKJLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58156
is_a: CHEBI:37773

[Term]
id: CHEBI:31653
name: glafenine
alt_id: CHEBI:344737
def: "An anthranilic acid derivative with analgesic properties used for the relief of all types of pain." []
synonym: "Glicafan" RELATED [ChemIDplus:]
synonym: "Glaphenin" RELATED [ChemIDplus:]
synonym: "Glifanan" RELATED [ChemIDplus:]
synonym: "glafenine" RELATED INN [KEGG DRUG:]
synonym: "glafenina" RELATED INN [ChemIDplus:]
synonym: "glafeninum" RELATED INN [ChemIDplus:]
synonym: "Glycerylaminophenaquine" RELATED [ChemIDplus:]
synonym: "Glaphenine" RELATED [ChemIDplus:]
synonym: "Glifan" RELATED [ChemIDplus:]
synonym: "Glafenin" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline" RELATED [ChemIDplus:]
synonym: "4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride" RELATED [ChemIDplus:]
synonym: "2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate" RELATED [ChemIDplus:]
synonym: "C19H17ClN2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWOFUCIGLDBNKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:36683
is_a: CHEBI:32863

[Term]
id: CHEBI:27565
name: 4-aminosalicylic acid
alt_id: CHEBI:41152
alt_id: CHEBI:1789
alt_id: CHEBI:20320
def: "The 4-amino derivative of salicylic acid." []
synonym: "4-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminosalicylic acid" RELATED [ChemIDplus:]
synonym: "PAS" RELATED [ChemIDplus:]
synonym: "p-aminosalicylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Para-amino salicylic acid" RELATED [ChemIDplus:]
synonym: "Paser" RELATED BRAND_NAME [DrugBank:]
synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" RELATED [PDBeChem:]
synonym: "4-Aminosalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Aminosalicylate" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22495

[Term]
id: CHEBI:59472
name: 4-amino-2-chlorobenzoic acid
def: "4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine." []
synonym: "2-chloro-4-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "2-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H6ClNO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(C(O)=O)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBDUKNCPOPMRJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22495

[Term]
id: CHEBI:3636
name: chloroprocaine
def: "Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." []
synonym: "chloroprocain" RELATED [DrugBank:]
synonym: "Chloroprocaine" EXACT [KEGG COMPOUND:]
synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester" RELATED [ChEBI:]
synonym: "2-chloroprocaine" RELATED [ChemIDplus:]
synonym: "chloroprocainum" RELATED INN [ChemIDplus:]
synonym: "chloroprocaine" RELATED INN [ChemIDplus:]
synonym: "cloroprocaina" RELATED INN [ChemIDplus:]
synonym: "C13H19ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:29476
name: 3-amino-4-hydroxybenzoic acid
alt_id: CHEBI:491503
def: "A benzoic acid derivative having a hydroxy substituent at the 4-position and an amino substituent at the 3-position." []
synonym: "3,4-AHBA" RELATED [KEGG COMPOUND:]
synonym: "3-amino-4-hydroxybenzoic acid" EXACT [ChEBI:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60005
is_a: CHEBI:22495
is_a: CHEBI:25389

[Term]
id: CHEBI:61280
name: 5-nitroanthranilic acid
def: "An aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group." []
synonym: "2-amino-5-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-2-carboxy-4-nitrobenzene" RELATED [ChEBI:]
synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1C(O)=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUCHWTKMOWXHLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22495
relationship: is_conjugate_acid_of CHEBI:61267

[Term]
id: CHEBI:25813
name: p-N,N-bis(2-chloroethyl)aminophenylvaleric acid
is_a: CHEBI:36683
is_a: CHEBI:33856

[Term]
id: CHEBI:521021
name: 4-(butylamino)benzoic acid
def: "4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group." []
synonym: "4-n-butylaminobenzoic acid" RELATED [ChemIDplus:]
synonym: "4-(N-butylamino)benzoic acid" RELATED [ChEBI:]
synonym: "p-(butylamino)benzoic acid" RELATED [ChemIDplus:]
synonym: "butyl-para-aminobenzoic acid" RELATED [ChEMBL:]
synonym: "4-(butylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCNc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCCRFDDXAVMSLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33856

[Term]
id: CHEBI:3032
name: benzonatate
def: "The ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant." []
synonym: "benzonatato" RELATED INN [DrugBank:]
synonym: "benzonatate" RELATED INN [KEGG DRUG:]
synonym: "benzonatatum" RELATED INN [DrugBank:]
synonym: "2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate" RELATED [DrugBank:]
synonym: "4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester" RELATED [ChEBI:]
synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate" RELATED [ChEBI:]
synonym: "3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate" RELATED [ChEBI:]
synonym: "p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester" RELATED [ChEBI:]
synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate" RELATED [ChEBI:]
synonym: "benzononatine" RELATED [ChemIDplus:]
synonym: "C30H53NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054
is_a: CHEBI:48975
is_a: CHEBI:32863
is_a: CHEBI:46668

[Term]
id: CHEBI:22918
name: branched chain amino acid
is_a: CHEBI:33709

[Term]
id: CHEBI:25359
name: modified amino acid
is_a: CHEBI:33709

[Term]
id: CHEBI:18614
name: (8alpha-FAD)-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:18843
name: 1'-(8alpha-FAD)-L-histidine
is_a: CHEBI:18614
is_a: CHEBI:18613

[Term]
id: CHEBI:19838
name: 3'-(8alpha-FAD)-L-histidine
is_a: CHEBI:18614
is_a: CHEBI:18613

[Term]
id: CHEBI:21985
name: 4'-O-(8alpha-FAD)-L-tyrosine
is_a: CHEBI:18614
is_a: CHEBI:27177

[Term]
id: CHEBI:22195
name: acetyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:22194
name: acetyl-L-serine
is_a: CHEBI:22195
is_a: CHEBI:26649

[Term]
id: CHEBI:45441
name: N-acetyl-L-serine
alt_id: CHEBI:45438
alt_id: CHEBI:21561
is_a: CHEBI:22194
is_a: CHEBI:21545

[Term]
id: CHEBI:17981
name: O-acetyl-L-serine
alt_id: CHEBI:44568
alt_id: CHEBI:12685
alt_id: CHEBI:12724
alt_id: CHEBI:7668
alt_id: CHEBI:12710
alt_id: CHEBI:21938
def: "An acetyl-L-serine where the acetyl group is attached to the side-chain oxygen." []
synonym: "L-Serine, acetate (ester)" RELATED [ChemIDplus:]
synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3-Acetyl-L-serine" RELATED [KEGG COMPOUND:]
synonym: "O-Acetyl-L-serine" EXACT [KEGG COMPOUND:]
synonym: "O3-acetyl-L-serine" RELATED [ChEBI:]
synonym: "O-acetyl-L-serine" EXACT [ChEBI:]
synonym: "C5H9NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22194

[Term]
id: CHEBI:21575
name: N-acetyl-amino acid
is_a: CHEBI:22195
is_a: CHEBI:21653

[Term]
id: CHEBI:16682
name: N-acetyl-beta-alanine
alt_id: CHEBI:21599
alt_id: CHEBI:7186
alt_id: CHEBI:12449
def: "The N-acetyl derivative of beta-alanine." []
synonym: "3-(acetylamino)propanoic acid" RELATED [IUPAC:]
synonym: "3-acetamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-alanine" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21575
is_a: CHEBI:22823

[Term]
id: CHEBI:21501
name: N-acetyl-D-amino acid
alt_id: CHEBI:7109
def: "An N-acetyl-amino acid having D-configuration." []
synonym: "N-acetyl-D-amino acids" RELATED [ChEBI:]
synonym: "N-Acetyl-D-amino-acid" RELATED [KEGG COMPOUND:]
synonym: "C4H6NO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21575
is_a: CHEBI:15778
relationship: is_conjugate_acid_of CHEBI:58496

[Term]
id: CHEBI:28203
name: N-acetyl-D-phenylalanine
alt_id: CHEBI:21542
alt_id: CHEBI:7145
def: "A N-acetylphenylalanine that has formula C11H13NO3." []
synonym: "N-acetyl-D-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21501
is_a: CHEBI:21626

[Term]
id: CHEBI:16734
name: N-acetyl-D-tryptophan
alt_id: CHEBI:12460
alt_id: CHEBI:7146
alt_id: CHEBI:21543
def: "The N-acetyl derivative of D-tryptophan." []
synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-tryptophan" EXACT [KEGG COMPOUND:]
synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47997
relationship: is_conjugate_acid_of CHEBI:57877
is_a: CHEBI:21501

[Term]
id: CHEBI:61198
name: N-acetyl-D-penicillamine
def: "An N-acetyl-D-amino acid where the amino acid is D-penicillamine" []
synonym: "N-acetyl-2-amino-3-mercapto-3-methylbutansaeure" RELATED [ChemIDplus:]
synonym: "N-acetyl-3-sulfanyl-D-valine" RELATED [ChEBI:]
synonym: "N-acetyl-3-mercapto-D-valine" RELATED [ChemIDplus:]
synonym: "N-acetylpenicillamine" RELATED [ChemIDplus:]
synonym: "C7H13NO3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](C(O)=O)C(C)(C)S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNNBCKASUFBXCO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21501

[Term]
id: CHEBI:21545
name: N-acetyl-L-amino acid
def: "An L-amino acid having an N-acetyl substituent." []
is_a: CHEBI:21575
is_a: CHEBI:21644

[Term]
id: CHEBI:22193
name: acetyl-L-lysine
is_a: CHEBI:21545
is_a: CHEBI:16232

[Term]
id: CHEBI:35704
name: N(2)-acetyl-L-lysine
alt_id: CHEBI:31888
alt_id: CHEBI:21813
def: "An acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton." []
synonym: "N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-acetyl-L-lysine" RELATED [JCBN:]
synonym: "(2S)-2-(acetylamino)-6-aminohexanoic acid" RELATED [IUPAC:]
synonym: "N2-Acetyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEYYWZRYIYDQJM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22193

[Term]
id: CHEBI:17752
name: N(6)-acetyl-L-lysine
alt_id: CHEBI:21874
alt_id: CHEBI:12665
alt_id: CHEBI:40659
alt_id: CHEBI:7409
def: "An acetyl-L-lysine that has formula C8H16N2O3." []
synonym: "N-epsilon-Acetyl-L-lysine" RELATED [ChemIDplus:]
synonym: "N(zeta)-acetyl-L-lysine" RELATED [JCBN:]
synonym: "N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Epsilon-acetyllysine" RELATED [ChemIDplus:]
synonym: "N(6)-ACETYLLYSINE" RELATED [PDBeChem:]
synonym: "N(6)-Acetyl-L-lysine" EXACT [ChemIDplus:]
synonym: "N(epsilon)-acetyl-L-lysine" RELATED [ChEBI:]
synonym: "(2S)-6-(acetylamino)-2-aminohexanoic acid" RELATED [IUPAC:]
synonym: "N(zeta)-acetyllysine" RELATED [ChEBI:]
synonym: "N6-Acetyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22193

[Term]
id: CHEBI:40992
name: N-acetyl-L-alanine
alt_id: CHEBI:21544
alt_id: CHEBI:40986
def: "An alanine derivative consisting of L-alanine carrying an N-acetyl substituent." []
synonym: "N-acetyl-L-alpha-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Acetylalanine" RELATED [DrugBank:]
synonym: "(S)-2-(acetylamino)propanoic acid" RELATED [ChEBI:]
synonym: "Acetylalanine" RELATED [ChemIDplus:]
synonym: "2-Acetamidopropionic acid" RELATED [ChemIDplus:]
synonym: "N-Acetyl-S-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "N-acetyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac-Ala-OH" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTHDTJVBEPMMGL-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
is_a: CHEBI:22278

[Term]
id: CHEBI:17533
name: N-acetyl-L-glutamic acid
alt_id: CHEBI:21552
alt_id: CHEBI:7150
alt_id: CHEBI:44335
def: "A N-acyl-L-glutamic acid that has formula C7H11NO5." []
synonym: "L-N-acetylglutamic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-acetamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylglutamic acid" RELATED [ChEBI:]
synonym: "(S)-2-(acetylamino)pentanedioic acid" RELATED [ChEBI:]
synonym: "N-Acetyl-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "N-ACETYL-L-GLUTAMATE" RELATED [PDBeChem:]
synonym: "N-acetyl-L-glutamic acid" EXACT [PDBeChem:]
synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
is_a: CHEBI:21650
relationship: is_conjugate_acid_of CHEBI:21549

[Term]
id: CHEBI:21553
name: N-acetyl-L-glutamine
is_a: CHEBI:21545
is_a: CHEBI:21651

[Term]
id: CHEBI:16437
name: N-acetyl-L-histidine
alt_id: CHEBI:12462
alt_id: CHEBI:21554
alt_id: CHEBI:7153
def: "A derivative of L-histidine having an acetyl substituent on the alpha-nitrogen." []
synonym: "N-Acetylhistidine" RELATED [ChemIDplus:]
synonym: "N(2)-acetyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxy-aabp" RELATED [ChemIDplus:]
synonym: "N-Acetyl-L-histidine" EXACT [KEGG COMPOUND:]
synonym: "C8H11N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57772
is_a: CHEBI:21545
is_a: CHEBI:24599

[Term]
id: CHEBI:21555
name: N-acetyl-L-isoleucine
is_a: CHEBI:21545
is_a: CHEBI:24899

[Term]
id: CHEBI:21557
name: N-acetyl-L-methionine
is_a: CHEBI:21545
is_a: CHEBI:25230

[Term]
id: CHEBI:16259
name: N-acetyl-L-phenylalanine
alt_id: CHEBI:12464
alt_id: CHEBI:21558
alt_id: CHEBI:7155
def: "A N-acetylphenylalanine that has formula C11H13NO3." []
synonym: "N-acetyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl-L-phenylalanine" RELATED [ChemIDplus:]
synonym: "N-Acetylphenylalanine" RELATED [ChemIDplus:]
synonym: "L-N-Acetylphenylalanine" RELATED [ChemIDplus:]
synonym: "Acetylphenylalanine" RELATED [ChemIDplus:]
synonym: "N-Acetyl-L-phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57702
is_a: CHEBI:21545
is_a: CHEBI:21626

[Term]
id: CHEBI:45826
name: N-acetyl-L-threonine
alt_id: CHEBI:45824
alt_id: CHEBI:21562
is_a: CHEBI:21545
is_a: CHEBI:26987

[Term]
id: CHEBI:21563
name: N-acetyl-L-tyrosine
is_a: CHEBI:21545
is_a: CHEBI:27177

[Term]
id: CHEBI:21565
name: N-acetyl-L-valine
is_a: CHEBI:21545
is_a: CHEBI:27267

[Term]
id: CHEBI:17374
name: N(6)-acetyl-N(6)-hydroxy-L-lysine
alt_id: CHEBI:12664
alt_id: CHEBI:21877
alt_id: CHEBI:12663
alt_id: CHEBI:7411
def: "A N-acetyl-L-amino acid that has formula C8H16N2O4." []
synonym: "N(6)-acetyl-N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-acetyl-N6-hydroxy-L-lysine" RELATED [ChEBI:]
synonym: "N6-Acetyl-N6-hydroxylysine" RELATED [KEGG COMPOUND:]
synonym: "N6-Acetyl-N6-hydroxy-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXKGOSZASIKYPU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545

[Term]
id: CHEBI:61515
name: N-acetyl-L-2-aminoadipic acid semialdehyde
def: "An N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine)." []
synonym: "N-acetyl-6-oxo-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-L-2-aminoadipic semialdehyde" RELATED [ChEBI:]
synonym: "C8H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRVYRJLIQHSUOQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
relationship: is_conjugate_acid_of CHEBI:61511

[Term]
id: CHEBI:40521
name: N(alpha)-acetyl-L-arginine
def: "An N-acetyl-L-amino acid consisting of L-arginine carrying an acetyl group at the N(alpha)-position." []
synonym: "N(2)-acetyl-L-arginine" RELATED [ChEBI:]
synonym: "N-Ac-L-Arg-OH" RELATED [ChEBI:]
synonym: "N-Acetyl-L-arginine" RELATED [ChemIDplus:]
synonym: "C8H16N4O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21545
relationship: is_conjugate_acid_of CHEBI:61889

[Term]
id: CHEBI:40410
name: N-acetylglycine
alt_id: CHEBI:40405
alt_id: CHEBI:21610
def: "An N-acylglycine where the acyl group is specified as acetyl." []
synonym: "Ethanoylaminoethanoic acid" RELATED [ChemIDplus:]
synonym: "Acetamidoacetic acid" RELATED [ChemIDplus:]
synonym: "Ac-Gly-OH" RELATED [ChEBI:]
synonym: "Acetylglycine" RELATED [ChemIDplus:]
synonym: "N-acetylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylaminoacetic acid" RELATED [ChemIDplus:]
synonym: "Aceturic acid" RELATED [ChemIDplus:]
synonym: "C4H7NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61887
is_a: CHEBI:21575
is_a: CHEBI:16180

[Term]
id: CHEBI:21626
name: N-acetylphenylalanine
def: "A N-acetyl-amino acid that has formula C11H13NO3." []
synonym: "N-acetylphenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "afalanine" RELATED INN [ChemIDplus:]
synonym: "afalanina" RELATED INN [ChemIDplus:]
synonym: "N-Acetyl-3-phenyl-DL-alanine" RELATED [ChemIDplus:]
synonym: "afalaninum" RELATED INN [ChemIDplus:]
synonym: "C11H13NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21575
is_a: CHEBI:25985

[Term]
id: CHEBI:22278
name: alanine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:23127
name: chloroalanine
is_a: CHEBI:23129
is_a: CHEBI:22278

[Term]
id: CHEBI:17092
name: 3-chloro-D-alanine
alt_id: CHEBI:11769
alt_id: CHEBI:1470
alt_id: CHEBI:19978
def: "A chloroalanine that has formula C3H6ClNO2." []
synonym: "3-chloro-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "3-chloro-D-alanine" EXACT [ChEBI:]
synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:]
synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23127

[Term]
id: CHEBI:17403
name: 3-chloro-L-alanine
alt_id: CHEBI:19979
alt_id: CHEBI:11770
alt_id: CHEBI:1471
def: "A chloroalanine that has formula C3H6ClNO2." []
synonym: "3-chloro-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23127

[Term]
id: CHEBI:28065
name: 3-Fluoro-D-alanine
alt_id: CHEBI:1502
alt_id: CHEBI:20018
is_a: CHEBI:24068
is_a: CHEBI:22278

[Term]
id: CHEBI:27572
name: (3-Arylcarbonyl)-alanine
alt_id: CHEBI:193
alt_id: CHEBI:18556
is_a: CHEBI:22278

[Term]
id: CHEBI:28388
name: 2-amino-3-phosphonopropanoic acid
alt_id: CHEBI:19451
alt_id: CHEBI:999
is_a: CHEBI:22278

[Term]
id: CHEBI:17993
name: 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine
alt_id: CHEBI:19926
alt_id: CHEBI:11721
alt_id: CHEBI:1425
def: "An alanine derivative having a 3,4-dioxidopyridinium-1-yl group attached to the beta-carbon." []
synonym: "3-(3,4-dihydroxypyridinium-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" RELATED [ChEBI:]
synonym: "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine" RELATED [KEGG COMPOUND:]
synonym: "C8H11N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWDJFVLCTVHYOX-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58344
is_a: CHEBI:22278

[Term]
id: CHEBI:16357
name: 3-(pyrazol-1-yl)-L-alanine
alt_id: CHEBI:11739
alt_id: CHEBI:19942
alt_id: CHEBI:1440
def: "An alanine derivative that has formula C6H9N3O2." []
synonym: "3-(1H-pyrazol-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(pyrazol-1-yl)-L-alanine" EXACT [ChEBI:]
synonym: "beta-pyrazol-1-ylalanine" RELATED [ChEBI:]
synonym: "beta-Pyrazol-1-ylalanine" RELATED [KEGG COMPOUND:]
synonym: "3-(Pyrazol-1-yl)-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1cccn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIGOPELHGLPKLL-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278

[Term]
id: CHEBI:15851
name: 3-(uracil-1-yl)-L-alanine
alt_id: CHEBI:11740
alt_id: CHEBI:1441
alt_id: CHEBI:19943
alt_id: CHEBI:43215
def: "The 3-(uracil-1-yl) derivative of L-alanine." []
synonym: "3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Uracil-1-yl)-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "Willardiine" RELATED [KEGG COMPOUND:]
synonym: "3-(uracil-1-yl)-L-alanine" EXACT [ChEBI:]
synonym: "2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "C7H9N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278

[Term]
id: CHEBI:16934
name: 3-cyano-L-alanine
alt_id: CHEBI:1477
alt_id: CHEBI:13061
alt_id: CHEBI:11773
alt_id: CHEBI:11772
alt_id: CHEBI:19989
def: "A cyanoamino acid that has formula C4H6N2O2." []
synonym: "3-cyano-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Cyano-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "L-3-Cyanoalanine" RELATED [KEGG COMPOUND:]
synonym: "L-beta-Cyanoalanine" RELATED [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC#N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXRLWGXPSRYJDZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57954
is_a: CHEBI:60974
is_a: CHEBI:22278

[Term]
id: CHEBI:28190
name: 3-Methylamino-L-alanine
alt_id: CHEBI:1591
alt_id: CHEBI:20121
is_a: CHEBI:22278

[Term]
id: CHEBI:17123
name: 2-aminoacrylic acid
alt_id: CHEBI:11518
alt_id: CHEBI:41996
alt_id: CHEBI:1013
alt_id: CHEBI:23590
def: "The 2,3-didehydro derivative of alanine." []
synonym: "2-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-dehydroalanine" RELATED [ChEBI:]
synonym: "2-aminoacrylic acid" EXACT [UniProt:]
synonym: "Dehydroalanine" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoacrylate" RELATED [KEGG COMPOUND:]
synonym: "2,3-didehydroalanine" RELATED [ChEBI:]
synonym: "anhydroserine2-aminopropenoic acid" RELATED [ChEBI:]
synonym: "C3H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58020
is_a: CHEBI:22278
is_a: CHEBI:23591

[Term]
id: CHEBI:21356
name: L-lysinoalanine
is_a: CHEBI:22278

[Term]
id: CHEBI:25013
name: lanthionine
is_a: CHEBI:22278

[Term]
id: CHEBI:20118
name: 3-methyl-L-lanthionine
is_a: CHEBI:25013

[Term]
id: CHEBI:21347
name: L-lanthionine
def: "A lanthionine that has formula C6H12N2O4S." []
synonym: "(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-bis(2-amino-2-carboxyethyl)sulfide" RELATED [ChEBI:]
synonym: "3,3'-thiobis-L-alanine" RELATED [ChEBI:]
synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-cysteine" RELATED [ChEBI:]
synonym: "(R,R)-2,6-diamino-4-thiaheptanedioic acid" RELATED [ChEBI:]
synonym: "L-lanthionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-3,3'-thiobis-(2-aminopropanoic acid)" RELATED [ChEBI:]
synonym: "C6H12N2O4S" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWPCPZJAHOETAG-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25013

[Term]
id: CHEBI:25205
name: meso-lanthionine
is_a: CHEBI:25013

[Term]
id: CHEBI:25264
name: methyl-L-alanine
is_a: CHEBI:22278
is_a: CHEBI:21752

[Term]
id: CHEBI:21447
name: N,N,N-trimethyl-L-alanine
is_a: CHEBI:25264

[Term]
id: CHEBI:17519
name: N-methyl-L-alanine
alt_id: CHEBI:21751
alt_id: CHEBI:7309
alt_id: CHEBI:12516
alt_id: CHEBI:43883
def: "A methyl-L-alanine that has formula C4H9NO2." []
synonym: "N-methyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylalanine" RELATED [ChemIDplus:]
synonym: "(S)-2-methylaminopropanoic acid" RELATED [ChEBI:]
synonym: "N-Methyl-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25264

[Term]
id: CHEBI:27604
name: Peptidyl-L-alanine
alt_id: CHEBI:8009
alt_id: CHEBI:25910
is_a: CHEBI:22278
is_a: CHEBI:25914

[Term]
id: CHEBI:29567
name: D-alanyl phosphate
is_a: CHEBI:36951
is_a: CHEBI:22278

[Term]
id: CHEBI:1439
name: 3-(phosphoacetamido)-L-alanine
is_a: CHEBI:21968
is_a: CHEBI:22278

[Term]
id: CHEBI:16461
name: tauropine
alt_id: CHEBI:9413
alt_id: CHEBI:15201
alt_id: CHEBI:26860
def: "A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen." []
synonym: "N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate" RELATED [IUBMB:]
synonym: "rhodoic acid" RELATED [ChemIDplus:]
synonym: "N-(1-carboxyethyl)taurine" RELATED [ChemIDplus:]
synonym: "N-(2-sulfoethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tauropine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHYQDLYSULDZSO-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278
relationship: is_conjugate_acid_of CHEBI:57779

[Term]
id: CHEBI:30885
name: lupinic acid
alt_id: CHEBI:25083
def: "A purine alkaloid that has formula C13H18N6O3." []
synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-KRXBUXKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26385
is_a: CHEBI:22278

[Term]
id: CHEBI:6572
name: L-lupinic acid
def: "The L-enantiomer of lupinic acid." []
synonym: "3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [KEGG COMPOUND:]
synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [IUBMB:]
synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [IUBMB:]
synonym: "Lupinic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C13H18N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30885
relationship: is_conjugate_acid_of CHEBI:15877

[Term]
id: CHEBI:20819
name: 9-alanyldihydrozeatin
is_a: CHEBI:22278

[Term]
id: CHEBI:20820
name: 9-alanylzeatin
is_a: CHEBI:22278

[Term]
id: CHEBI:41677
name: 3-(\{[(2S)-5-oxopyrrolidin-2-yl]methyl\}sulfonyl)-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alanin[N-(1-cyanocyclopropyl)]amide
is_a: CHEBI:22278
is_a: CHEBI:38275
is_a: CHEBI:37143
is_a: CHEBI:18379

[Term]
id: CHEBI:47280
name: 3-(5-bromouracil-1-yl)-L-alanine
is_a: CHEBI:37141
is_a: CHEBI:22278

[Term]
id: CHEBI:42549
name: 3-(5-fluorouracil-1-yl)-L-alanine
is_a: CHEBI:37143
is_a: CHEBI:22278

[Term]
id: CHEBI:43500
name: 3-(5-iodouracil-1-yl)-L-alanine
is_a: CHEBI:37142
is_a: CHEBI:22278

[Term]
id: CHEBI:41692
name: 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine
is_a: CHEBI:48437
is_a: CHEBI:22278

[Term]
id: CHEBI:39695
name: 3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine
is_a: CHEBI:48656
is_a: CHEBI:22278

[Term]
id: CHEBI:39886
name: 3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine
is_a: CHEBI:48656
is_a: CHEBI:22278

[Term]
id: CHEBI:46205
name: 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate
is_a: CHEBI:35284
is_a: CHEBI:22278
is_a: CHEBI:48902

[Term]
id: CHEBI:59566
name: N-[4-(4-nitrophenylphospho)butanoyl]alanine
def: "An alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to nitrogen." []
synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:]
synonym: "CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBXXIYHMPQZHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278

[Term]
id: CHEBI:62032
name: N(2)-carboxyethylguanine
def: "An alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function." []
synonym: "N(2)-(1-carboxyethyl)guanine" RELATED [ChEBI:]
synonym: "N-(6-oxo-6,9-dihydro-1H-purin-2-yl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CEguanine" RELATED [ChEBI:]
synonym: "C8H9N5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9N5O3/c1-3(7(15)16)11-8-12-5-4(6(14)13-8)9-2-10-5/h2-3H,1H3,(H,15,16)(H3,9,10,11,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCCGSWHBNBAHIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22278

[Term]
id: CHEBI:22617
name: arginine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:22440
name: alpha-N-substituted L-arginine
is_a: CHEBI:22617

[Term]
id: CHEBI:48720
name: argatroban
alt_id: CHEBI:44028
alt_id: CHEBI:184
is_a: CHEBI:35358
is_a: CHEBI:26148
is_a: CHEBI:22440
is_a: CHEBI:26513

[Term]
id: CHEBI:24658
name: hydroxy-L-arginine
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22617
is_a: CHEBI:24662

[Term]
id: CHEBI:47815
name: gamma-hydroxy-L-arginine
alt_id: CHEBI:20388
alt_id: CHEBI:10568
def: "A gamma-hydroxyarginine that has formula C6H14N4O3." []
synonym: "(2S)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:]
synonym: "4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Hydroxy-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47829
is_a: CHEBI:24658

[Term]
id: CHEBI:47816
name: (4R)-4-hydroxy-L-arginine
def: "A gamma-hydroxy-L-arginine that has formula C6H14N4O3." []
synonym: "(2S,4R)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:]
synonym: "(4R)-4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47815

[Term]
id: CHEBI:28538
name: N(omega)-hydroxy-L-arginine
alt_id: CHEBI:21486
synonym: "N(G)-hydroxy-L-arginine" RELATED [ChemIDplus:]
synonym: "N(omega)-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24658

[Term]
id: CHEBI:43088
name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine
def: "A N(5)-[(hydroxyamino)(imino)methyl]ornithine that has formula C6H14N4O3." []
synonym: "N(5)-(N-hydroxycarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-OMEGA-HYDROXY-L-ARGININE" RELATED [PDBeChem:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28538
is_a: CHEBI:47827
relationship: is_conjugate_base_of CHEBI:60107

[Term]
id: CHEBI:47819
name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine
def: "A N(omega)-hydroxy-L-arginine that has formula C6H14N4O3." []
synonym: "N(5)-[amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28538
is_a: CHEBI:47826

[Term]
id: CHEBI:47821
name: N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine
def: "A N(5)-[(E)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." []
synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47819
is_a: CHEBI:47825

[Term]
id: CHEBI:47822
name: N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine
def: "A N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." []
synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47819
is_a: CHEBI:7101

[Term]
id: CHEBI:47817
name: N(delta)-hydroxy-L-arginine
def: "A hydroxy-L-arginine that has formula C6H14N4O3." []
synonym: "N(5)-[amino(imino)methyl]-N(5)-hydroxy-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-(aminoiminomethyl)-N(5)-hydroxy-L-ornithine" RELATED [ChemIDplus:]
synonym: "N(5)-hydroxy-L-arginine" RELATED [ChemIDplus:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCN(O)C(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWDSFGYQALRPMG-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24658

[Term]
id: CHEBI:25265
name: methyl-L-arginine
is_a: CHEBI:22617
is_a: CHEBI:25269
is_a: CHEBI:24436

[Term]
id: CHEBI:20604
name: 5-methyl-L-arginine
def: "A methyl-L-arginine that has formula C7H16N4O2." []
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "CC(CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25265

[Term]
id: CHEBI:52504
name: (5S)-5-methyl-L-arginine
def: "A 5-methyl-L-arginine that has formula C7H16N4O2." []
synonym: "(5S)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5S)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20604
relationship: is_conjugate_base_of CHEBI:40617

[Term]
id: CHEBI:52505
name: (5R)-5-methyl-L-arginine
def: "A 5-methyl-L-arginine that has formula C7H16N4O2." []
synonym: "(5R)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20604

[Term]
id: CHEBI:21848
name: N(5)-methyl-L-arginine
def: "A methyl-L-arginine that has formula C7H16N4O2." []
synonym: "delta-N-Methylarginine" RELATED [ChemIDplus:]
synonym: "delta-N-methylarginine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-5-(N-methylcarbamimidamido)pentanoic acid" RELATED [IUPAC:]
synonym: "N(5)-carbamimidoyl-N(5)-methyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN(CCC[C@H](N)C(O)=O)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKCWNEVAXQCMGP-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25265

[Term]
id: CHEBI:17929
name: N(omega),N(omega)-dimethyl-L-arginine
alt_id: CHEBI:12680
alt_id: CHEBI:25683
alt_id: CHEBI:7432
alt_id: CHEBI:21908
alt_id: CHEBI:41833
def: "A methyl-L-arginine having two methyl groups both attached to the primary amino moiety of the guanidino group." []
synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(G)-dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(G1),N(G1)-dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanidino-N,N-dimethylarginine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(G),N(G)-dimethylarginine" RELATED [ChemIDplus:]
synonym: "asymmetric dimethylarginine" RELATED [ChEBI:]
synonym: "NG,NG-Dimethyl-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "NG,NG-DIMETHYL-L-ARGININE" RELATED [PDBeChem:]
synonym: "C8H18N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58326
is_a: CHEBI:25265

[Term]
id: CHEBI:28229
name: N(omega)-methyl-L-arginine
alt_id: CHEBI:7547
alt_id: CHEBI:25685
alt_id: CHEBI:21921
def: "A methyl-L-arginine that has formula C7H16N4O2." []
synonym: "N-monomethyl-L-arginine" RELATED [ChemIDplus:]
synonym: "acide (2S)-2-amino-5-(3-methylguanidino)pentanoique" RELATED [ChEBI:]
synonym: "N(5)-(metilamidino)-L-ornitina" RELATED [ChEBI:]
synonym: "N(5)-[imino(methylamino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "targininum" RELATED [ChEBI:]
synonym: "tilarginine" RELATED INN [ChemIDplus:]
synonym: "L-NMMA" RELATED [ChemIDplus:]
synonym: "targinine" RELATED [ChemIDplus:]
synonym: "L-monomethylarginine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tilargininum" RELATED INN [ChEBI:]
synonym: "targinina" RELATED [ChEBI:]
synonym: "omega-N-monomethylarginine" RELATED [ChemIDplus:]
synonym: "N(G)-monomethyl-L-arginine" RELATED [ChemIDplus:]
synonym: "N(5)-(methylamidino)-L-ornithine" RELATED [ChemIDplus:]
synonym: "omega-N-methylarginine" RELATED [ChemIDplus:]
synonym: "N(5)-(N-methylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tilarginina" RELATED INN [ChEBI:]
synonym: "Ngamma-Monomethyl-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "C7H16N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25265

[Term]
id: CHEBI:25682
name: N(omega),N'(omega)-dimethyl-L-arginine
alt_id: CHEBI:39780
def: "A methyl-L-arginine having two methyl groups at the N(omega)- and N'(omega)-positions" []
synonym: "N,N'-Dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(G1),N(G2)-Dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid" RELATED [ChEBI:]
synonym: "N(3),N(4)-dimethylarginine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid" RELATED [IUPAC:]
synonym: "N(3),N(4)-dimethyl-L-arginine" RELATED [ChEBI:]
synonym: "N(5)-[bis(methylamino)methylene]-L-ornithine" RELATED [ChEBI:]
synonym: "Guanidino-N(1),N(2)-dimethylarginine" RELATED [ChemIDplus:]
synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" RELATED [ChEBI:]
synonym: "N(5)-(N,N'-dimethylamidino)-L-ornithine" RELATED [ChEBI:]
synonym: "N5-((methylamino)(methylimino)methyl)-L-ornithine" RELATED [ChemIDplus:]
synonym: "symmetric dimethylarginine" RELATED [ChEBI:]
synonym: "N(G),N'(G)-dimethylarginine" RELATED [ChEBI:]
synonym: "N(G),N'(G)-dimethyl-L-arginine" RELATED [ChEBI:]
synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCCC[C@H](N)C(O)=O)=N\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25265

[Term]
id: CHEBI:21645
name: N-acyl-L-arginine
is_a: CHEBI:22617
is_a: CHEBI:21644

[Term]
id: CHEBI:21681
name: N-benzoyl-D-arginines
is_a: CHEBI:22617

[Term]
id: CHEBI:16820
name: N-benzoyl-D-arginine
alt_id: CHEBI:21679
alt_id: CHEBI:7250
alt_id: CHEBI:12489
def: "An N-benzoyl-D-arginine having the benzoyl group attached to the alpha-amino group." []
synonym: "N(alpha)-benzoyl-D-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Benzoyl-D-arginine" EXACT [KEGG COMPOUND:]
synonym: "N-benzoyl-D-arginine" EXACT [UniProt:]
synonym: "C13H18N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSYYQCDERUOEFI-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21681

[Term]
id: CHEBI:15766
name: N-benzoyl-D-arginine-4-nitroanilide
alt_id: CHEBI:21680
alt_id: CHEBI:7251
alt_id: CHEBI:12490
def: "The 4-nitroanilide of N-benzoyl-D-arginine." []
synonym: "N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bz-Arg-p-nitroanilide" RELATED [KEGG COMPOUND:]
synonym: "N-Benzoyl-D-arginine-4-nitroanilide" EXACT [KEGG COMPOUND:]
synonym: "N-benzoyl-D-arginine-4-nitroanilide" EXACT [UniProt:]
synonym: "C19H22N6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDYKIHMFYAPMZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57505
is_a: CHEBI:21681

[Term]
id: CHEBI:15427
name: N(2)-(2-carboxyethyl)-L-arginine
alt_id: CHEBI:13064
alt_id: CHEBI:7363
alt_id: CHEBI:21808
def: "An arginine derivative that has formula C9H18N4O4." []
synonym: "N(2)-(2-carboxyethyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-N2-(2-Carboxyethyl)arginine" RELATED [KEGG COMPOUND:]
synonym: "N2-(2-carboxyethyl)arginine" RELATED [ChEBI:]
synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHWCFZJEIHZWMN-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22617

[Term]
id: CHEBI:17249
name: D-nopaline
alt_id: CHEBI:7620
alt_id: CHEBI:4216
alt_id: CHEBI:12630
alt_id: CHEBI:7365
alt_id: CHEBI:21809
def: "An arginine derivative that has formula C11H20N4O6." []
synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" RELATED [IUBMB:]
synonym: "(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid" RELATED [ChemIDplus:]
synonym: "(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nopaline" RELATED [KEGG COMPOUND:]
synonym: "N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)" RELATED [KEGG COMPOUND:]
synonym: "D-Nopaline" EXACT [KEGG COMPOUND:]
synonym: "N2-(D-1,3-Dicarboxypropyl)-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "C11H20N4O6" RELATED FORMULA [ChEBI:]
synonym: "C11H20N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMKYZBGVKHTLTN-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58074
is_a: CHEBI:22617

[Term]
id: CHEBI:15805
name: D-octopine
alt_id: CHEBI:21810
alt_id: CHEBI:12631
alt_id: CHEBI:7366
def: "The (1R)-1-carboxyethyl derivative of L-arginine." []
synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" RELATED [IUBMB:]
synonym: "N(2)-[(1R)-1-carboxyethyl]-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-octopine" EXACT [IUBMB:]
synonym: "D-Octopine" EXACT [KEGG COMPOUND:]
synonym: "L-Arginine, N2-(1-carboxyethyl)-, (R)-" RELATED [KEGG COMPOUND:]
synonym: "L-Arginine, N2-[(1R)-1-carboxyethyl]-" RELATED [KEGG COMPOUND:]
synonym: "D-(+)-Octopine" RELATED [KEGG COMPOUND:]
synonym: "Arginine, N2-(1-carboxyethyl)-, L-" RELATED [KEGG COMPOUND:]
synonym: "N2-(1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "Octopine" RELATED [KEGG COMPOUND:]
synonym: "N2-(D-1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMXSCCDUAFEIOE-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22617

[Term]
id: CHEBI:17705
name: N(2)-succinyl-L-arginine
alt_id: CHEBI:7372
alt_id: CHEBI:21819
alt_id: CHEBI:12637
def: "An arginine derivative that has formula C10H18N4O5." []
synonym: "(2S)-5-carbamimidamido-2-[(3-carboxypropanoyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-succinyl-L-arginine" RELATED [ChEBI:]
synonym: "N(2)-(3-carboxypropanoyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2-Succinyl-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "C10H18N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMOXFSXIFQOWTD-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58241
is_a: CHEBI:22617

[Term]
id: CHEBI:27960
name: Ngamma-Nitro-L-arginine
alt_id: CHEBI:21922
alt_id: CHEBI:7548
is_a: CHEBI:22617

[Term]
id: CHEBI:15827
name: N(omega)-(ADP-D-ribosyl)-L-arginine
alt_id: CHEBI:7364
alt_id: CHEBI:25684
alt_id: CHEBI:12633
def: "An arginine derivative that has formula C21H35N9O15P2." []
synonym: "Nomega-(ADP-D-ribosyl)-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "adenosine 5'-{3-[1-(N(omega)-arginino)-1-deoxy-alpha-D-ribofuranos-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-(ADP-D-ribosyl)-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "C21H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWVSYNGKNZFSSA-PTDVUUCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22617

[Term]
id: CHEBI:28224
name: Peptidyl-L-arginine
alt_id: CHEBI:25911
alt_id: CHEBI:8010
is_a: CHEBI:22617
is_a: CHEBI:25914

[Term]
id: CHEBI:18412
name: N(omega)-phospho-L-arginine
alt_id: CHEBI:6187
alt_id: CHEBI:25686
alt_id: CHEBI:7066
alt_id: CHEBI:26052
alt_id: CHEBI:12612
def: "A phosphoamino acid that has formula C6H15N4O5P." []
synonym: "N(omega)-phosphono-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phospho-L-arginine" RELATED [ChemIDplus:]
synonym: "N(5)-[imino(phosphonoamino)methyl]-L-ornithine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid" RELATED [ChEBI:]
synonym: "N5-[Imino(phosphonoamino)methyl]L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "N-Phospho-L-arginine" RELATED [KEGG COMPOUND:]
synonym: "L-Arginine-NG-phosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "L-Arginine phosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphoarginine A" RELATED [KEGG COMPOUND:]
synonym: "N(omega)-Phospho-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "Arginine phosphate" RELATED [KEGG COMPOUND:]
synonym: "omega-N-Phosphoarginine" RELATED [KEGG COMPOUND:]
synonym: "Phosphoarginine" RELATED [KEGG COMPOUND:]
synonym: "omega-N-phospho-L-arginine" RELATED [ChEBI:]
synonym: "alpha-amino-delta-phosphonoguanidinovaleric acid" RELATED [ChEBI:]
synonym: "N-phospho-L-arginine" RELATED [UniProt:]
synonym: "C6H15N4O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCTIOCVIZPCTGO-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58477
is_a: CHEBI:22617
is_a: CHEBI:26051

[Term]
id: CHEBI:40764
name: 2-L-arginyl-1,3-benzothiazole-6-carboxylic acid
is_a: CHEBI:37947
is_a: CHEBI:22617
is_a: CHEBI:25384

[Term]
id: CHEBI:59962
name: argpyrimidine
def: "A pyrimidine obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers." []
synonym: "N(5)-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine" RELATED [ChEBI:]
synonym: "N(5)-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-ornithine" RELATED [ChEBI:]
synonym: "N(5)-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-5-(5-hydroxy-4,6-dimethyl-pyrimidin-2-ylamino)-pentanoic acid" RELATED [ChEBI:]
synonym: "C11H18N4O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCPBQSFZQHFSMR-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:22617

[Term]
id: CHEBI:22654
name: asparagine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:21832
name: N(4)-(ADP-ribosyl)-L-asparagine
is_a: CHEBI:22654

[Term]
id: CHEBI:25915
name: peptidyl-asparagine
is_a: CHEBI:22654
is_a: CHEBI:25914

[Term]
id: CHEBI:22661
name: aspartic acid derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:15836
name: 4-phospho-L-aspartic acid
alt_id: CHEBI:1925
alt_id: CHEBI:20472
alt_id: CHEBI:21246
alt_id: CHEBI:13062
def: "The 4-phospho derivative of L-aspartic acid." []
synonym: "(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspart-4-yl phosphate" RELATED [ChEBI:]
synonym: "4-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-beta-aspartyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-4-Aspartyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "4-phospho-L-aspartic acid" EXACT [ChEBI:]
synonym: "L-4-aspartyl phosphate" RELATED [UniProt:]
synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36951
relationship: is_conjugate_acid_of CHEBI:57535
is_a: CHEBI:22661
relationship: is_conjugate_acid_of CHEBI:30407

[Term]
id: CHEBI:23276
name: cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester
is_a: CHEBI:22661

[Term]
id: CHEBI:50616
name: iminoaspartic acid
alt_id: CHEBI:5878
alt_id: CHEBI:24784
def: "A succinic acid derivative having an imino group at the 2-position." []
synonym: "iminosuccinate" RELATED [ChEBI:]
synonym: "iminosuccinic acid" RELATED [ChEBI:]
synonym: "2-iminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iminoaspartate" RELATED [KEGG COMPOUND:]
synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33272
relationship: is_conjugate_acid_of CHEBI:58831
is_a: CHEBI:22661

[Term]
id: CHEBI:24820
name: indole-aspartic acid conjugate
synonym: "indole-aspartic acid conjugates" RELATED [ChEBI:]
is_a: CHEBI:22661
is_a: CHEBI:24828

[Term]
id: CHEBI:21466
name: N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid
is_a: CHEBI:24820
is_a: CHEBI:38459
is_a: CHEBI:24821

[Term]
id: CHEBI:21482
name: N-(dioxindole-3-acetyl)-L-aspartic acid
is_a: CHEBI:24820
is_a: CHEBI:38459

[Term]
id: CHEBI:21484
name: N-(indole-3-acetyl)-L-aspartic acid
is_a: CHEBI:24820

[Term]
id: CHEBI:21487
name: N-(oxindole-3-acetyl)-L-aspartic acid
is_a: CHEBI:24820
is_a: CHEBI:38459

[Term]
id: CHEBI:21480
name: N-[1-(4-O-beta-glucosyl-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid
is_a: CHEBI:24820
is_a: CHEBI:38459
is_a: CHEBI:24821

[Term]
id: CHEBI:21492
name: N-[(3-O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid
is_a: CHEBI:24820
is_a: CHEBI:38459
is_a: CHEBI:24821

[Term]
id: CHEBI:46749
name: L-3-aminosuccinimide
alt_id: CHEBI:21249
alt_id: CHEBI:45787
is_a: CHEBI:22661

[Term]
id: CHEBI:21251
name: L-beta-carboxyaspartic acid
is_a: CHEBI:22661
is_a: CHEBI:27093

[Term]
id: CHEBI:21254
name: L-beta-methylthioaspartic acid
is_a: CHEBI:22661

[Term]
id: CHEBI:16378
name: threo-3-methyl-L-aspartate(2-)
alt_id: CHEBI:21399
alt_id: CHEBI:13066
def: "An aspartic acid derivative that has formula C5H7NO4." []
synonym: "(3S)-3-methyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threo-3-methylaspartate" RELATED [UniProt:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58724
is_a: CHEBI:22661

[Term]
id: CHEBI:21654
name: N-acyl-aspartic acid
is_a: CHEBI:22661

[Term]
id: CHEBI:15779
name: N-acyl-D-aspartic acid
alt_id: CHEBI:12475
alt_id: CHEBI:7225
alt_id: CHEBI:21633
def: "Any D-aspartic acid derivative carrying an N-acyl-substituent." []
synonym: "N-Acyl-D-aspartate" RELATED [KEGG COMPOUND:]
synonym: "N-acyl-D-aspartic acids" RELATED [ChEBI:]
synonym: "C5H6NO5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57512
is_a: CHEBI:21654
is_a: CHEBI:15778

[Term]
id: CHEBI:15859
name: N-carbamoyl-L-aspartic acid
alt_id: CHEBI:44316
alt_id: CHEBI:7257
alt_id: CHEBI:12496
alt_id: CHEBI:21688
def: "A N-carbamoyl-amino acid that has formula C5H8N2O5." []
synonym: "carbamyl-L-aspartic acid" RELATED [ChemIDplus:]
synonym: "N-carbamoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminocarbonyl)-L-aspartic acid" RELATED [ChemIDplus:]
synonym: "L-ureidosuccinic acid" RELATED [ChemIDplus:]
synonym: "N-CARBAMOYL-L-ASPARTATE" RELATED [PDBeChem:]
synonym: "N-Carbamoyl-L-aspartate" RELATED [KEGG COMPOUND:]
synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22661
is_a: CHEBI:21689

[Term]
id: CHEBI:32814
name: N-carbamoyl-L-aspartate
alt_id: CHEBI:21687
alt_id: CHEBI:12593
def: "A N-carbamoyl-L-aspartic acid that has formula C5H6N2O5." []
synonym: "N-carbamoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-carbamoyl-L-aspartate" EXACT [ChEBI:]
synonym: "C5H6N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15859

[Term]
id: CHEBI:25916
name: peptidyl-aspartate
is_a: CHEBI:22661
is_a: CHEBI:25914

[Term]
id: CHEBI:47980
name: threo-3-methyl-L-aspartic acid
alt_id: CHEBI:6334
alt_id: CHEBI:39908
def: "An aspartic acid derivative having a 3-methyl substituent." []
synonym: "threo-3-methyl-L-aspartic acid" EXACT [UniProt:]
synonym: "(2S,3S)-2-amino-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-methyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threo-3-Methylaspartate" RELATED [KEGG COMPOUND:]
synonym: "2S,3S-3-METHYLASPARTIC ACID" RELATED [PDBeChem:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]([C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58724
is_a: CHEBI:22661

[Term]
id: CHEBI:45856
name: N-\{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl\}-L-aspartic acid
is_a: CHEBI:48117
is_a: CHEBI:22661
is_a: CHEBI:22600

[Term]
id: CHEBI:60887
name: 3-hydroxy-D-aspartic acid
def: "An aspartic acid derivative in which D-aspartic acid is substituted at position 3 by a hydroxy group." []
synonym: "(2R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:]
synonym: "3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:]
synonym: "C4H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-ZILXKATJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22661

[Term]
id: CHEBI:60893
name: (3S)-3-hydroxy-D-aspartic acid
def: "A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration." []
synonym: "(3S)-3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-hydroxy-D-aspartic acid" RELATED [ChEBI:]
synonym: "(2R,3S)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:]
synonym: "erythro-beta-hydroxy-D-aspartic acid" RELATED [ChEBI:]
synonym: "D-erythro-3-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "(2R,3S)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:]
synonym: "C4H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-NCGGTJAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60887
relationship: is_conjugate_acid_of CHEBI:60894

[Term]
id: CHEBI:60897
name: (3R)-3-hydroxy-D-aspartic acid
def: "A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration." []
synonym: "(R,R)-3-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "threo-beta-hydroxy-D-aspartic acid" RELATED [ChEBI:]
synonym: "threo-D-3-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "D-threo-3-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-beta-hydroxyaspartic acid" RELATED [ChEBI:]
synonym: "(2R,3R)-2-amino-3-hydroxybutanedioic acid" RELATED [IUPAC:]
synonym: "threo-3-hydroxy-D-aspartic acid" RELATED [ChEBI:]
synonym: "(2R,3R)-2-amino-3-hydroxysuccinic acid" RELATED [ChEBI:]
synonym: "C4H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60887
relationship: is_conjugate_acid_of CHEBI:60898

[Term]
id: CHEBI:22823
name: beta-alanine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:28825
name: beta-alanine betaine
alt_id: CHEBI:10344
alt_id: CHEBI:22822
def: "An amino-acid betaine that has formula C6H13NO2." []
synonym: "3-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimethylalanine" RELATED [KEGG COMPOUND:]
synonym: "beta-Alaninebetaine" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZVSMNFVFBOTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22860
is_a: CHEBI:22823

[Term]
id: CHEBI:18261
name: N-carbamoyl-beta-alanine
alt_id: CHEBI:21690
alt_id: CHEBI:12495
alt_id: CHEBI:46352
alt_id: CHEBI:1671
def: "A beta-alanine derivative that has formula C4H8N2O3." []
synonym: "N-carbamoyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminocarbonyl)-beta-alanine" RELATED [ChemIDplus:]
synonym: "3-(carbamoylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(aminocarbonyl)amino]propanoic acid" RELATED [ChEBI:]
synonym: "N-carbamoyl-beta-alanine" EXACT [ChEBI:]
synonym: "N-(AMINOCARBONYL)-BETA-ALANINE" RELATED [PDBeChem:]
synonym: "3-Ureidopropionate" RELATED [KEGG COMPOUND:]
synonym: "beta-Ureidopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Ureidopropanoate" RELATED [KEGG COMPOUND:]
synonym: "N-Carbamoyl-beta-alanine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11892
is_a: CHEBI:22823

[Term]
id: CHEBI:21694
name: N-carboxy-beta-alanine
def: "A beta-alanine derivative that has formula C4H7NO4." []
synonym: "3-(carboxyamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCNC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSMPFGWDOGVQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22823
is_a: CHEBI:35692

[Term]
id: CHEBI:43991
name: malonamic acid
alt_id: CHEBI:43988
alt_id: CHEBI:32384
def: "A beta-alanine derivative that has formula C3H5NO3." []
synonym: "malonamic acid" EXACT [ChemIDplus:]
synonym: "3-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:49102
is_a: CHEBI:22823

[Term]
id: CHEBI:28334
name: malonamoyl-CoA
alt_id: CHEBI:25129
alt_id: CHEBI:6659
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-amino-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "malonamoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Malonamoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H39N8O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRWKKOAUSKOTIG-DVVLENMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:11892
name: N-carbamoyl-beta-alaninate
def: "A beta-alanine derivative that has formula C4H7N2O3." []
synonym: "3-(carbamoylamino)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(aminocarbonyl)amino]propanoate" RELATED [ChEBI:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22823
relationship: is_conjugate_base_of CHEBI:18261

[Term]
id: CHEBI:25848
name: pantothenic acids
def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." []
is_a: CHEBI:22823

[Term]
id: CHEBI:25845
name: pantetheines
is_a: CHEBI:25848

[Term]
id: CHEBI:16753
name: pantetheine
alt_id: CHEBI:25843
alt_id: CHEBI:7913
alt_id: CHEBI:14734
def: "An amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine." []
synonym: "D-Pantetheine" RELATED [ChemIDplus:]
synonym: "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lactobacillus bulgaricus factor" RELATED [ChemIDplus:]
synonym: "Pantetheine" EXACT [KEGG COMPOUND:]
synonym: "C11H22N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNXZGRMVNNHPCA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25845

[Term]
id: CHEBI:26073
name: phosphopantetheine
synonym: "phosphopantetheines" RELATED [ChEBI:]
is_a: CHEBI:25845
is_a: CHEBI:37481

[Term]
id: CHEBI:16858
name: pantetheine 4'-phosphate
alt_id: CHEBI:11916
alt_id: CHEBI:14738
alt_id: CHEBI:14736
alt_id: CHEBI:25844
alt_id: CHEBI:14825
alt_id: CHEBI:7914
alt_id: CHEBI:14735
def: "A phosphopantetheine that has formula C11H23N2O7PS." []
synonym: "Psh-4'-P" RELATED [ChemIDplus:]
synonym: "pantotheine-4'-phosphate" RELATED [UM-BBD:]
synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-Phosphopantetheine" RELATED [KEGG COMPOUND:]
synonym: "Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphopantetheine" RELATED [KEGG COMPOUND:]
synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:47942
is_a: CHEBI:26073

[Term]
id: CHEBI:4222
name: D-pantetheine 4'-phosphate
alt_id: CHEBI:45012
def: "Pantetheine 4'-phosphate with D (R) configuration at the 2' position." []
synonym: "N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide" RELATED [ChemIDplus:]
synonym: "Pantetheine-4'-phosphate" RELATED [ChemIDplus:]
synonym: "O(4)-phosphono-D-pantethein" RELATED [ChEBI:]
synonym: "Phosphopantetheine" RELATED [ChemIDplus:]
synonym: "Psh-4'-P" RELATED [ChemIDplus:]
synonym: "D-Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "4'-PHOSPHOPANTETHEINE" RELATED [PDBeChem:]
synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16858
relationship: is_conjugate_acid_of CHEBI:61723

[Term]
id: CHEBI:28228
name: S-acetylphosphopantotheine
alt_id: CHEBI:12739
alt_id: CHEBI:8941
alt_id: CHEBI:22030
def: "A phosphopantetheine that has formula C13H25N2O8PS." []
synonym: "S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Acetylphosphopantetheine" RELATED [KEGG COMPOUND:]
synonym: "C13H25N2O8PS" RELATED FORMULA [ChEBI:]
synonym: "C13H25N2O8PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJFWMDFTVVFMHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58555
is_a: CHEBI:26073

[Term]
id: CHEBI:21984
name: O(3)-(pantetheinylphospho)-L-serine
is_a: CHEBI:26073
is_a: CHEBI:21968

[Term]
id: CHEBI:47942
name: pantetheine 4'-phosphate(2-)
def: "A phosphopantetheine that has formula C11H21N2O7PS." []
synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pantetheine 4'-phosphate" RELATED [UniProt:]
synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26073
relationship: is_conjugate_base_of CHEBI:16858

[Term]
id: CHEBI:47982
name: pantetheine 4'-phosphate group
synonym: "{[3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butoxy]phosphinato}oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:61723
name: D-pantetheine 4'-phosphate(2-)
def: "Pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3." []
synonym: "D-pantetheine 4'-phosphate" RELATED [UniProt:]
synonym: "N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47942
relationship: is_conjugate_base_of CHEBI:4222

[Term]
id: CHEBI:47981
name: S-acylpantetheine 4'-phosphate(2-)
synonym: "N-[2-(acylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26073

[Term]
id: CHEBI:47983
name: S-acylpantetheine 4'-phosphate group
synonym: "({4-[(3-{[2-(acylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:25847
name: pantothenates
is_a: CHEBI:25848

[Term]
id: CHEBI:29032
name: (R)-pantothenate
alt_id: CHEBI:18700
alt_id: CHEBI:11008
def: "A pantothenate that has formula C9H16NO5." []
synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)" RELATED [ChemIDplus:]
synonym: "pantothenate" RELATED [ChemIDplus:]
synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Pantothenate" EXACT [KEGG COMPOUND:]
synonym: "C9H16NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16454
relationship: is_conjugate_base_of CHEBI:46905
is_a: CHEBI:25847

[Term]
id: CHEBI:16454
name: pantothenate
alt_id: CHEBI:25846
alt_id: CHEBI:14739
def: "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group." []
synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI:]
synonym: "pantothenate" EXACT [UniProt:]
synonym: "C9H16NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7916
is_a: CHEBI:25847

[Term]
id: CHEBI:7916
name: pantothenic acid
def: "The amide formed from pantoic acid and beta-alanine." []
synonym: "Pantothenic acid" EXACT [KEGG COMPOUND:]
synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine" RELATED [ChEBI:]
synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)C(O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25848
relationship: is_conjugate_acid_of CHEBI:16454

[Term]
id: CHEBI:46905
name: (R)-pantothenic acid
alt_id: CHEBI:18701
alt_id: CHEBI:44679
def: "A pantothenic acid that has formula C9H17NO5." []
synonym: "vitamin B5" RELATED [ChemIDplus:]
synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus:]
synonym: "Pantothenic acid" RELATED [KEGG COMPOUND:]
synonym: "D-pantothenic acid" RELATED [ChemIDplus:]
synonym: "chick antidermatitis factor" RELATED [ChemIDplus:]
synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus:]
synonym: "PANTOTHENOIC ACID" RELATED [PDBeChem:]
synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29032
is_a: CHEBI:7916

[Term]
id: CHEBI:15905
name: (R)-4'-phosphopantothenic acid
alt_id: CHEBI:4082
alt_id: CHEBI:18702
def: "An amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid." []
synonym: "phosphopantothenic acid" RELATED [ChemIDplus:]
synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" RELATED [IUPAC:]
synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine" RELATED [ChemIDplus:]
synonym: "(R)-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:]
synonym: "D-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:]
synonym: "C9H18NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37481
relationship: is_conjugate_acid_of CHEBI:12886

[Term]
id: CHEBI:12886
name: (R)-4'-phosphopantothenate(1-)
def: "An amidoalkyl phosphate that has formula C9H17NO8P." []
synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37481
relationship: is_conjugate_base_of CHEBI:15905
relationship: is_conjugate_acid_of CHEBI:20891

[Term]
id: CHEBI:20891
name: (R)-4'-phosphopantothenate(2-)
def: "An amidoalkyl phosphate that has formula C9H16NO8P." []
synonym: "3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37481
relationship: is_conjugate_base_of CHEBI:12886
relationship: is_conjugate_acid_of CHEBI:10986

[Term]
id: CHEBI:31959
name: pantethine
def: "An organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group." []
synonym: "Bis(pantothenamidoethyl) disulfide" RELATED [ChemIDplus:]
synonym: "N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide" RELATED [HMDB:]
synonym: "Pantetina" RELATED [ChemIDplus:]
synonym: "Pantomin" RELATED [ChemIDplus:]
synonym: "(R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)" RELATED [ChemIDplus:]
synonym: "D-Bis(N-pantothenyl-beta-aminoethyl) disulfide" RELATED [ChemIDplus:]
synonym: "D-pantethine" RELATED [ChEBI:]
synonym: "(2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H42N4O8S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:63227
name: hapten GNL
def: "An azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine." []
synonym: "N-[6-({[(1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoyl]-beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GNL hapten" RELATED [ChEBI:]
synonym: "GNL" RELATED [ChEBI:]
synonym: "C24H35N2O8P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H35N2O8P/c1-26-17-11-12-19(26)23(20(16-17)34-35(31,32)18-8-4-2-5-9-18)24(30)33-15-7-3-6-10-21(27)25-14-13-22(28)29/h2,4-5,8-9,17,19-20,23H,3,6-7,10-16H2,1H3,(H,25,27)(H,28,29)(H,31,32)/t17-,19+,20-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCVMZQUXSKASCG-JBYGMCGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:22823
is_a: CHEBI:37592

[Term]
id: CHEBI:23024
name: carboxyamino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:21299
name: L-gamma-carboxyglutamic acid
is_a: CHEBI:23024
is_a: CHEBI:24315
is_a: CHEBI:27093

[Term]
id: CHEBI:23324
name: citrullines
is_a: CHEBI:25359

[Term]
id: CHEBI:17443
name: L-homocitrulline
alt_id: CHEBI:6244
alt_id: CHEBI:21328
alt_id: CHEBI:13121
def: "A citrulline that has formula C7H15N3O3." []
synonym: "(2S)-2-amino-6-(carbamoylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-carbamoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-(aminocarbonyl)-L-lysine" RELATED [ChemIDplus:]
synonym: "L-Homocitrulline" EXACT [KEGG COMPOUND:]
synonym: "C7H15N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23324

[Term]
id: CHEBI:28512
name: N-Acyl-L-citrulline
alt_id: CHEBI:7235
alt_id: CHEBI:21648
is_a: CHEBI:23324
is_a: CHEBI:21644

[Term]
id: CHEBI:18211
name: citrulline
alt_id: CHEBI:14002
alt_id: CHEBI:3730
def: "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position." []
synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus:]
synonym: "citrulline" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-citrulline" RELATED [NIST Chemistry WebBook:]
synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST Chemistry WebBook:]
synonym: "Cit" RELATED [IUPAC:]
synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST Chemistry WebBook:]
synonym: "citrulina" RELATED [ChEBI:]
synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI:]
synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Citrullin" RELATED [ChEBI:]
synonym: "citrulline" EXACT [UniProt:]
synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "Citrulline" EXACT [KEGG COMPOUND:]
synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23324

[Term]
id: CHEBI:16349
name: L-citrulline
alt_id: CHEBI:41489
alt_id: CHEBI:21257
alt_id: CHEBI:13092
alt_id: CHEBI:6203
def: "The L-enantiomer of citrulline." []
synonym: "N(5)-(aminocarbonyl)-L-ornithine" RELATED [ChemIDplus:]
synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-ureidonorvaline" RELATED [ChemIDplus:]
synonym: "alpha-amino-delta-ureidovaleric acid" RELATED [ChemIDplus:]
synonym: "Cit" RELATED [ChemIDplus:]
synonym: "L-citrulline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(delta)-carbamylornithine" RELATED [ChemIDplus:]
synonym: "CITRULLINE" RELATED [PDBeChem:]
synonym: "L-Citrulline" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-ureidovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18211

[Term]
id: CHEBI:51309
name: N(2)-succinyl-L-citrulline
def: "The N(2)-succinoyl derivative of L-citrulline." []
synonym: "N(5)-carbamoyl-N(2)-(3-carboxypropanoyl)-L-ornithine" RELATED [IUPAC:]
synonym: "N-succinyl-L-citrulline" RELATED [ChEBI:]
synonym: "N(5)-carbamoyl-N(2)-(3-carboxylatopropanoyl)-L-ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17N3O6" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSZFGMMEPZVGMH-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21815
relationship: is_conjugate_acid_of CHEBI:58862

[Term]
id: CHEBI:49007
name: D-citrulline
def: "A citrulline that has formula C6H13N3O3." []
synonym: "D-citrulline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-carbamoyl-D-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N3O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18211

[Term]
id: CHEBI:23591
name: dehydroamino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:18820
name: (Z)-2-aminobutenoic acid
def: "A dehydroamino acid that has formula C4H7NO2." []
synonym: "(Z)2,3-didehydrobutyrine" RELATED [ChEBI:]
synonym: "(2Z)-2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anhydrothreonine" RELATED [ChEBI:]
synonym: "(Z)-dehydrobutyrine" RELATED [ChEBI:]
synonym: "alpha,beta-Dehydroaminobutyric acid" RELATED [ChemIDplus:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C(/N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23591
is_a: CHEBI:26987

[Term]
id: CHEBI:23596
name: dehydrotyrosine
is_a: CHEBI:23591
is_a: CHEBI:27177

[Term]
id: CHEBI:53647
name: dehydroglycine
def: "The 1,2-didehydro derivative of glycine." []
synonym: "Iminoacetic acid" RELATED [KEGG COMPOUND:]
synonym: "iminoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iminoglycine" RELATED [ChemIDplus:]
synonym: "C2H3NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVMUHOAONWHJBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23591
relationship: is_conjugate_acid_of CHEBI:53664

[Term]
id: CHEBI:15802
name: alpha,beta-didehydrotryptophan
alt_id: CHEBI:12286
alt_id: CHEBI:59192
alt_id: CHEBI:22366
alt_id: CHEBI:10203
def: "The 2,3-didehydro derivative of tryptophan." []
synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid" RELATED [ChEBI:]
synonym: "alpha,beta-Didehydrotryptophan" EXACT [KEGG COMPOUND:]
synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "C11H10N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N\\C(=C/c1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXAJMKJPBQFASJ-UITAMQMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23591
relationship: is_conjugate_acid_of CHEBI:57519
is_a: CHEBI:27164

[Term]
id: CHEBI:59193
name: alpha,beta-didehydrotryptophan zwitterion
def: "Zwitterionic imine tautomer of alpha,beta-didehydrotryptophan." []
synonym: "2-iminio-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKYWXXAVLLVJAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369
is_a: CHEBI:23591
is_a: CHEBI:27164

[Term]
id: CHEBI:59194
name: 2-iminio-3-(7-chloroindol-3-yl)propanoate
def: "Zwitterionic imine tautomer of 7-chloro-alpha,beta-didehydrotryptophan." []
synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminiopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZLZHCIMBPNTHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369
is_a: CHEBI:27164
is_a: CHEBI:23591
relationship: is_conjugate_acid_of CHEBI:59887

[Term]
id: CHEBI:59195
name: 7-chloro-alpha,beta-didehydrotryptophan
def: "The alpha,beta-didehydro derivative of 7-chlorotryptophan." []
synonym: "(2Z)-2-amino-3-(7-chloro-1H-indol-3-yl)acrylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "N\\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-5,14H,13H2,(H,15,16)/b9-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPILHRVTMVNLNE-WTKPLQERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23591
is_a: CHEBI:27164

[Term]
id: CHEBI:24315
name: glutamic acid derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:15336
name: agaritine
alt_id: CHEBI:22272
alt_id: CHEBI:13746
alt_id: CHEBI:2510
def: "A phenylhydrazine that has formula C12H17N3O4." []
synonym: "beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine" RELATED [ChEBI:]
synonym: "L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)" RELATED [ChemIDplus:]
synonym: "2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agaritine" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid" RELATED [ChEBI:]
synonym: "C12H17N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRSPQXBFDCGXIZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25996
is_a: CHEBI:24315

[Term]
id: CHEBI:19745
name: 2-oxoglutamic acid
is_a: CHEBI:24315
is_a: CHEBI:19732

[Term]
id: CHEBI:24659
name: hydroxy-L-glutamic acid
is_a: CHEBI:24315

[Term]
id: CHEBI:32809
name: 3-hydroxy-L-glutamic acid
alt_id: CHEBI:1529
alt_id: CHEBI:20054
def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." []
synonym: "3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-hydroxypentanedioic acid" RELATED [IUPAC:]
synonym: "3-hydroxy-L-glutamic acid" EXACT [UniProt:]
synonym: "3-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C(O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32810
is_a: CHEBI:24659

[Term]
id: CHEBI:48063
name: (R)-3-hydroxy-L-glutamic acid
def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." []
synonym: "(3R)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:]
synonym: "C5H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-FONMRSAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32809

[Term]
id: CHEBI:48064
name: (S)-3-hydroxy-L-glutamic acid
def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." []
synonym: "(2S,3S)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:]
synonym: "(3S)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32809

[Term]
id: CHEBI:32811
name: 4-hydroxy-L-glutamic acid
alt_id: CHEBI:1851
alt_id: CHEBI:20390
def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." []
synonym: "(2S)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:]
synonym: "4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32812
is_a: CHEBI:24659
is_a: CHEBI:24662

[Term]
id: CHEBI:21306
name: L-glutamic acid 5-methyl ester
is_a: CHEBI:24315

[Term]
id: CHEBI:21315
name: L-glutamyl-5-poly(ADP-ribose)
is_a: CHEBI:24315

[Term]
id: CHEBI:21342
name: L-isoglutamyl-polyglutamic acid
is_a: CHEBI:24315

[Term]
id: CHEBI:25266
name: methyl-L-glutamic acid
is_a: CHEBI:24315
is_a: CHEBI:25269

[Term]
id: CHEBI:20440
name: 4-methyl-L-glutamic acid
is_a: CHEBI:25266

[Term]
id: CHEBI:20384
name: 4-hydroxy-4-methylglutamic acid
is_a: CHEBI:20440

[Term]
id: CHEBI:21658
name: N-acylglutamic acid
is_a: CHEBI:24315

[Term]
id: CHEBI:21650
name: N-acyl-L-glutamic acid
is_a: CHEBI:21658

[Term]
id: CHEBI:21649
name: N-acyl-L-glutamate
is_a: CHEBI:21650

[Term]
id: CHEBI:21745
name: N-long-chain-fatty-acyl-L-glutamic acid
is_a: CHEBI:21650

[Term]
id: CHEBI:21744
name: N-long-chain-fatty-acyl-L-glutamate
is_a: CHEBI:21745

[Term]
id: CHEBI:21671
name: N-amidino-L-glutamic acid
is_a: CHEBI:24315
is_a: CHEBI:21672

[Term]
id: CHEBI:21693
name: N-carbamyl-L-glutamic acid
is_a: CHEBI:24315

[Term]
id: CHEBI:48309
name: N-formyl-L-glutamic acid
alt_id: CHEBI:21711
alt_id: CHEBI:7278
def: "A N-formyl amino acid that has formula C6H9NO5." []
synonym: "(2S)-2-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-glutamic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-(formylamino)pentanedioic acid" RELATED [IUPAC:]
synonym: "N-formyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315
is_a: CHEBI:50759
relationship: is_conjugate_acid_of CHEBI:17684

[Term]
id: CHEBI:48957
name: N(2)-succinyl-L-glutamic acid
alt_id: CHEBI:21821
alt_id: CHEBI:7373
def: "A glutamic acid derivative that has formula C9H13NO7." []
synonym: "N-(3-carboxypropanoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "N-(3-carboxy-1-oxopropyl)-L-glutamic acid" RELATED [ChemIDplus:]
synonym: "N2-Succinyl-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCNBNOQGFSXOML-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58763
is_a: CHEBI:24315

[Term]
id: CHEBI:25918
name: peptidyl-glutamate
is_a: CHEBI:24315
is_a: CHEBI:25914

[Term]
id: CHEBI:16401
name: alpha-N-peptidyl-L-glutamate
alt_id: CHEBI:22437
alt_id: CHEBI:12292
alt_id: CHEBI:10315
is_a: CHEBI:25918

[Term]
id: CHEBI:26920
name: tetrahydropteroyltri-L-glutamate
is_a: CHEBI:24315

[Term]
id: CHEBI:17614
name: 5-methyltetrahydropteroyltri-L-glutamic acid
alt_id: CHEBI:2099
alt_id: CHEBI:12147
alt_id: CHEBI:20613
def: "A tetrahydropteroyltri-L-glutamate that has formula C30H39N9O12." []
synonym: "N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyltetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C30H39N9O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVRNKDVLFAVCJF-VJANTYMQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58207
is_a: CHEBI:26920

[Term]
id: CHEBI:17420
name: tetrahydropteroyltri-L-glutamic acid
alt_id: CHEBI:9489
alt_id: CHEBI:26919
alt_id: CHEBI:15224
def: "A tetrahydropteroyltri-L-glutamate that has formula C29H37N9O12." []
synonym: "N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C29H37N9O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXWVHRYZTWZATH-XSLAGTTESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58140
is_a: CHEBI:26920

[Term]
id: CHEBI:21307
name: L-glutamimide
is_a: CHEBI:35356
is_a: CHEBI:24315
is_a: CHEBI:48589

[Term]
id: CHEBI:44048
name: N-\{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]\{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl\}amino)phenyl]carbonyl\}-L-glutamic acid
is_a: CHEBI:38932
is_a: CHEBI:37292
is_a: CHEBI:24315

[Term]
id: CHEBI:48029
name: 4-methyleneglutamic acid
def: "A glutamic acid derivative that has formula C6H9NO4." []
synonym: "4-methylideneglutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyleneglutamic acid" EXACT [IUPAC:]
synonym: "4-methylene-DL-glutamic acid" RELATED [ChemIDplus:]
synonym: "2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylene glutamic acid" RELATED [ChemIDplus:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315

[Term]
id: CHEBI:48031
name: 4-methylene-L-glutamic acid
alt_id: CHEBI:20445
alt_id: CHEBI:1899
def: "The L-enantiomer of 4-methyleneglutamic acid." []
synonym: "(2S)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylidene-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylene-L-glutamic acid" EXACT [UniProt:]
synonym: "4-Methylene-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58733
is_a: CHEBI:48029

[Term]
id: CHEBI:48032
name: 4-methylene-D-glutamic acid
def: "A 4-methyleneglutamic acid that has formula C6H9NO4." []
synonym: "4-methylidene-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48029

[Term]
id: CHEBI:7274
name: N-formimidoyl-L-glutamic acid
def: "The N-formimidoyl derivative of L-glutamic acid" []
synonym: "(2S)-2-(methanimidamido)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formimino-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "N-methanimidoyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formimidoyl-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C6H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315
is_a: CHEBI:21706
relationship: is_conjugate_acid_of CHEBI:18327
relationship: is_conjugate_acid_of CHEBI:58928

[Term]
id: CHEBI:39574
name: (2S)-2-[(\{4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-(\{[2-(\{5-O-phosphonoribofuranosyl\}amino)-2-oxoethyl]amino\}methyl)-1-hydroxyethyl]phenyl\}carbonyl)amino]pentanedioic acid
is_a: CHEBI:38530
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:24315

[Term]
id: CHEBI:43746
name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid
is_a: CHEBI:24315
is_a: CHEBI:38670

[Term]
id: CHEBI:41816
name: N-[(4-\{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid
is_a: CHEBI:38932
is_a: CHEBI:24315

[Term]
id: CHEBI:42273
name: 5-deazafolic acid
is_a: CHEBI:38932
is_a: CHEBI:24315

[Term]
id: CHEBI:40087
name: N-[(5-\{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}thiophen-2-yl)carbonyl]-L-glutamic acid
is_a: CHEBI:38932
is_a: CHEBI:26961
is_a: CHEBI:24315

[Term]
id: CHEBI:44035
name: N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino\}phenyl)carbonyl]-L-glutamic acid
is_a: CHEBI:46910
is_a: CHEBI:24315

[Term]
id: CHEBI:43010
name: N-(\{4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid
is_a: CHEBI:38670
is_a: CHEBI:24315

[Term]
id: CHEBI:46227
name: N-[(4-\{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](2-[(4-phosphonooxybutyl)carbamoylmethylsulfanyl]acetyl)amino\}phenyl)carbonyl]-L-glutamic acid
is_a: CHEBI:24315
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:25381

[Term]
id: CHEBI:43585
name: N-(\{4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-glutamic acid
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:24315

[Term]
id: CHEBI:43643
name: N-[(4-\{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid
is_a: CHEBI:38932
is_a: CHEBI:24315

[Term]
id: CHEBI:28036
name: N-4-hydroxyphenylacetylglutamic acid
alt_id: CHEBI:20422
alt_id: CHEBI:1877
def: "A glutamic acid derivative that has formula C13H15NO6." []
synonym: "p-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "N-[(4-hydroxyphenyl)acetyl]glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:]
synonym: "C13H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYRKYXZJUIBBJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315

[Term]
id: CHEBI:48006
name: gamma-glutamylputrescine
is_a: CHEBI:24315

[Term]
id: CHEBI:48005
name: gamma-L-glutamylputrescine
def: "A gamma-glutamylputrescine that has formula C9H19N3O3." []
synonym: "gamma-L-Glutamylputrescine" EXACT [KEGG COMPOUND:]
synonym: "N(5)-(4-aminobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48006
relationship: is_conjugate_base_of CHEBI:58731

[Term]
id: CHEBI:59271
name: gamma-D-glutamyl-meso-diaminopimelic acid
def: "The gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1." []
synonym: "iE-DAP" RELATED [SUBMITTER:]
synonym: "gamma-D-Glu-mDAP" RELATED [SUBMITTER:]
synonym: "(2S,6R)-2-amino-6-(D-gamma-glutamylamino)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O7" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIFGMZZTJRULMA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
is_a: CHEBI:24315

[Term]
id: CHEBI:16878
name: N-acetyl-L-gamma-glutamyl phosphate
alt_id: CHEBI:7151
alt_id: CHEBI:12576
alt_id: CHEBI:12441
alt_id: CHEBI:21550
def: "A glutamic acid derivative that has formula C7H12NO8P." []
synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [ChEBI:]
synonym: "N-Acetyl-L-glutamyl 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-L-glutamate 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "N-acetyl-L-glutamate 5-phosphate" RELATED [ChEBI:]
synonym: "N-acetyl-L-glutamyl 5-phosphate" RELATED [ChEBI:]
synonym: "N-acetyl-5-glutamyl phosphate" RELATED [ChEBI:]
synonym: "C7H12NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCVIHFVSXHOPSW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57936
is_a: CHEBI:24315

[Term]
id: CHEBI:61521
name: gamma-glutamyl-gamma-aminobutyraldehyde
def: "A glutamic acid derivative obtained via formal condensation between the side-chain carboxy group of L-glutamic acid and 4-oxobutylamine." []
synonym: "gamma-glutamyl-gamma-aminobutanal" RELATED [ChEBI:]
synonym: "N-(4-oxobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZNLEPLZUABCSQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315

[Term]
id: CHEBI:28092
name: gamma-glutamyl-beta-aminopropiononitrile
alt_id: CHEBI:24192
alt_id: CHEBI:10564
def: "A glutamic acid derivative obtained via formal condensation between the side-chain carboxy group of L-glutamic acid and the amino group of 2-cyanoethylamine." []
synonym: "N-(2-cyanoethyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Glutamyl-3-aminopropiononitrile" RELATED [KEGG COMPOUND:]
synonym: "gamma-Glutamyl-beta-aminopropiononitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H13N3O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)NCCC#N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQPVVWAFTIFKDD-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24315

[Term]
id: CHEBI:24317
name: L-glutamine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:16747
name: 4-methylene-L-glutamine
alt_id: CHEBI:1900
alt_id: CHEBI:20446
alt_id: CHEBI:12027
def: "A L-glutamine derivative that has formula C6H10N2O3." []
synonym: "(2S)-2-amino-4-carbamoylpent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylidene-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylene-L-glutamine" EXACT [KEGG COMPOUND:]
synonym: "C6H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVQXWMPODOBRM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24317

[Term]
id: CHEBI:21311
name: L-glutamyl 5-glycerophosphoethanolamine
is_a: CHEBI:24317
is_a: CHEBI:36314

[Term]
id: CHEBI:25912
name: peptidyl-L-glutamyl 5-glycerophosphoethanolamine
is_a: CHEBI:25919

[Term]
id: CHEBI:25267
name: methyl-L-glutamine
is_a: CHEBI:24317
is_a: CHEBI:25269

[Term]
id: CHEBI:43949
name: 2-methyl-L-glutamine
alt_id: CHEBI:43946
alt_id: CHEBI:19685
is_a: CHEBI:25267

[Term]
id: CHEBI:21651
name: N-acyl-L-glutamine
is_a: CHEBI:24317
is_a: CHEBI:21644

[Term]
id: CHEBI:21844
name: N(5)-alkylglutamine
def: "An L-glutamine derivative having an alkyl group attached to the amide nitrogen." []
is_a: CHEBI:24317

[Term]
id: CHEBI:17394
name: N(5)-ethyl-L-glutamine
alt_id: CHEBI:7397
alt_id: CHEBI:12651
alt_id: CHEBI:21845
def: "A N(5)-alkylglutamine that has formula C7H14N2O3." []
synonym: "N(5)-ethyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N5-Ethyl-L-glutamine" RELATED [KEGG COMPOUND:]
synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21844

[Term]
id: CHEBI:17592
name: N(5)-methyl-L-glutamine
alt_id: CHEBI:7399
alt_id: CHEBI:21849
alt_id: CHEBI:43917
alt_id: CHEBI:12653
def: "An N(5)-alkylglutamine where the alkyl group is specified as methyl." []
synonym: "N(5)-methyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N5-Methyl-L-glutamine" RELATED [KEGG COMPOUND:]
synonym: "gamma-methylglutamine" RELATED [ChEBI:]
synonym: "N(delta)-methylglutamine" RELATED [ChEBI:]
synonym: "N-methylglutamine" RELATED [ChEBI:]
synonym: "N5-METHYLGLUTAMINE" RELATED [PDBeChem:]
synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21844
is_a: CHEBI:21760

[Term]
id: CHEBI:25919
name: peptidyl-glutamine
is_a: CHEBI:24317
is_a: CHEBI:25914

[Term]
id: CHEBI:16376
name: alpha-N-peptidyl-L-glutamine
alt_id: CHEBI:10316
alt_id: CHEBI:22438
alt_id: CHEBI:12293
is_a: CHEBI:25919

[Term]
id: CHEBI:26908
name: tetrahydrofolyl glutamate
is_a: CHEBI:24317
is_a: CHEBI:37445

[Term]
id: CHEBI:20503
name: 5,10-methylenetetrahydrofolylpolyglutamate
is_a: CHEBI:26908

[Term]
id: CHEBI:27650
name: 5,6,7,8-tetrahydrofolyl-L-glutamic acid
alt_id: CHEBI:9483
alt_id: CHEBI:26909
def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9." []
synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydrofolyl-[Glu](2)" RELATED [KEGG COMPOUND:]
synonym: "THF-L-glutamate" RELATED [KEGG COMPOUND:]
synonym: "C24H30N8O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-FGRDXJNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26908

[Term]
id: CHEBI:28624
name: tetrahydrofolyl-(Glu)n
alt_id: CHEBI:9484
alt_id: CHEBI:26910
def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9(C5H7NO3)n." []
synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-glutamyl)glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydrofolyl-[Glu](n+1)" RELATED [KEGG COMPOUND:]
synonym: "THF-polyglutamate" RELATED [KEGG COMPOUND:]
synonym: "Tetrahydrofolyl-[Glu](n)" RELATED [KEGG COMPOUND:]
synonym: "C24H30N8O9(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58580
is_a: CHEBI:26908

[Term]
id: CHEBI:19111
name: 10-formyltetrahydrofolyl glutamate
is_a: CHEBI:26908

[Term]
id: CHEBI:27862
name: 10-formyltetrahydrofolyl-L-glutamate
alt_id: CHEBI:699
alt_id: CHEBI:19110
is_a: CHEBI:19111

[Term]
id: CHEBI:28010
name: 10-formyltetrahydrofolylpolyglutamate
alt_id: CHEBI:19112
alt_id: CHEBI:700
is_a: CHEBI:19111

[Term]
id: CHEBI:25982
name: phenylacetylglutamine
is_a: CHEBI:24317

[Term]
id: CHEBI:24373
name: glycine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:17750
name: glycine betaine
alt_id: CHEBI:15264
alt_id: CHEBI:24370
alt_id: CHEBI:13895
alt_id: CHEBI:27128
alt_id: CHEBI:22858
alt_id: CHEBI:3073
def: "The amino acid betaine derived from glycine." []
synonym: "2-N,N,N-trimethylammonio acetate" RELATED [ChEBI:]
synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [NIST Chemistry WebBook:]
synonym: "Bet" RELATED [ChEBI:]
synonym: "abromine" RELATED [ChemIDplus:]
synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethylammonioacetate" RELATED [IUPAC:]
synonym: "trimethylglycocoll" RELATED [ChemIDplus:]
synonym: "(trimethylammoniumyl)acetate" RELATED [IUPAC:]
synonym: "acidol" RELATED [ChEBI:]
synonym: "trimethylglycine" RELATED [ChEBI:]
synonym: "betaine" RELATED [UniProt:]
synonym: "Betaine" RELATED [KEGG COMPOUND:]
synonym: "Trimethylaminoacetate" RELATED [KEGG COMPOUND:]
synonym: "Glycine betaine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:41139
is_a: CHEBI:24373
is_a: CHEBI:22860

[Term]
id: CHEBI:27447
name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester
alt_id: CHEBI:432
alt_id: CHEBI:18765
is_a: CHEBI:24373

[Term]
id: CHEBI:19663
name: 2-imino-glutaminyl-5-imidazolinone glycine
is_a: CHEBI:24373

[Term]
id: CHEBI:27631
name: 5-Hydroxyindoleacetylglycine
alt_id: CHEBI:20586
alt_id: CHEBI:2072
is_a: CHEBI:24373

[Term]
id: CHEBI:28449
name: alpha-(Methylenecyclopropyl)glycine
alt_id: CHEBI:10205
alt_id: CHEBI:22367
is_a: CHEBI:24373

[Term]
id: CHEBI:20892
name: D-4-dihydroxyphenylglycine
is_a: CHEBI:24373

[Term]
id: CHEBI:21021
name: D-glucuronyl-N-glycine
is_a: CHEBI:24373

[Term]
id: CHEBI:24372
name: glycine cholesterol esters
is_a: CHEBI:24373

[Term]
id: CHEBI:24371
name: glycine cholesterol ester
is_a: CHEBI:24372

[Term]
id: CHEBI:25920
name: peptidyl-glycine cholesteryl ester
is_a: CHEBI:24372
is_a: CHEBI:25921

[Term]
id: CHEBI:24374
name: glycine oxazolecarboxylic acid
is_a: CHEBI:24373

[Term]
id: CHEBI:24375
name: glycine thiazolecarboxylic acid
is_a: CHEBI:24373
is_a: CHEBI:48652

[Term]
id: CHEBI:16344
name: guanidinoacetic acid
alt_id: CHEBI:5560
alt_id: CHEBI:24440
alt_id: CHEBI:14369
def: "The N-amidino derivative of glycine." []
synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(carbamimidoyl)glycine" RELATED [ChEBI:]
synonym: "Glycocyamine" RELATED [ChemIDplus:]
synonym: "Guanidinoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanidinoacetate" RELATED [KEGG COMPOUND:]
synonym: "Glycocyamine" RELATED [KEGG COMPOUND:]
synonym: "Guanidoacetic acid" RELATED [KEGG COMPOUND:]
synonym: "N-Amidinoglycine" RELATED [KEGG COMPOUND:]
synonym: "N-amidinoglycine" RELATED [ChEBI:]
synonym: "C3H7N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:21672

[Term]
id: CHEBI:24439
name: guanidinoacetates
is_a: CHEBI:16344

[Term]
id: CHEBI:16034
name: phosphoguanidinoacetic acid
alt_id: CHEBI:14815
alt_id: CHEBI:26058
alt_id: CHEBI:8149
def: "A guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety." []
synonym: "N-[imino(phosphonoamino)methyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(N'-phosphonoguanidino)acetic acid" RELATED [ChEBI:]
synonym: "(N'-phosphonocarbamimidamido)acetic acid" RELATED [ChEBI:]
synonym: "phosphoguanidoacetate" RELATED [ChEBI:]
synonym: "Guanidinoacetate phosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphoguanidinoacetate" RELATED [KEGG COMPOUND:]
synonym: "C3H8N3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZLOPBEONRDRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:57612
is_a: CHEBI:24439

[Term]
id: CHEBI:24438
name: guanidinoacetate
is_a: CHEBI:24439

[Term]
id: CHEBI:18089
name: N-benzoylglycine
alt_id: CHEBI:5725
alt_id: CHEBI:14400
alt_id: CHEBI:24595
alt_id: CHEBI:12492
def: "A glycine derivative that has formula C9H9NO3." []
synonym: "N-benzoylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hippurate" RELATED [KEGG COMPOUND:]
synonym: "Hippuric acid" RELATED [KEGG COMPOUND:]
synonym: "N-Benzoylglycine" EXACT [KEGG COMPOUND:]
synonym: "Benzoylaminoacetic acid" RELATED [KEGG COMPOUND:]
synonym: "N-benzoylglycine" EXACT [ChEBI:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:606565
is_a: CHEBI:24373

[Term]
id: CHEBI:24594
name: hippurate
is_a: CHEBI:18089

[Term]
id: CHEBI:16180
name: N-acylglycine
alt_id: CHEBI:7238
alt_id: CHEBI:12484
alt_id: CHEBI:21660
synonym: "N-Acylglycine" EXACT [KEGG COMPOUND:]
synonym: "OC(=O)CNC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57670
is_a: CHEBI:24373
is_a: CHEBI:21653

[Term]
id: CHEBI:104011
name: p-aminohippuric acid
alt_id: CHEBI:59134
def: "A derivative of hippuric acid used as a diagnostic agent in the measurement of renal plasma flow." []
synonym: "Aminohippuric acid" RELATED [DrugBank:]
synonym: "N-(p-Aminobenzoyl)glycine" RELATED [ChemIDplus:]
synonym: "p-Aminohippuric acid" EXACT [ChEBI:]
synonym: "N-(p-Aminobenzoyl)aminoacetic acid" RELATED [ChemIDplus:]
synonym: "para-Aminohippuric acid" RELATED [ChemIDplus:]
synonym: "Aminohippuric acid" RELATED [KEGG DRUG:]
synonym: "PAH" RELATED [ChEBI:]
synonym: "N-(para-aminobenzoyl)glycine" RELATED [ChemIDplus:]
synonym: "N-(4-aminobenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAH" RELATED [SUBMITTER:]
synonym: "p-aminohippurate" RELATED [SUBMITTER:]
synonym: "4-aminohippuric acid" RELATED [SUBMITTER:]
synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16180

[Term]
id: CHEBI:16532
name: N-benzyloxycarbonylglycine
alt_id: CHEBI:21683
alt_id: CHEBI:12493
alt_id: CHEBI:7253
def: "A derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen." []
synonym: "Carbobenzoxyl glycine" RELATED [ChemIDplus:]
synonym: "N-Carboxyglycine N-benzyl ester" RELATED [ChemIDplus:]
synonym: "Benzyloxycarbonylglycine" RELATED [ChemIDplus:]
synonym: "N-(benzyloxycarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbobenzyloxyglycine" RELATED [ChemIDplus:]
synonym: "N-Carbobenzoxyglycine" RELATED [ChemIDplus:]
synonym: "(Cbz)gly" RELATED [ChemIDplus:]
synonym: "Carbobenzoxyglycine" RELATED [ChemIDplus:]
synonym: "Carbobenzyloxyglycine" RELATED [ChemIDplus:]
synonym: "Z-Gly" RELATED [ChemIDplus:]
synonym: "N-Benzyloxycarbonylglycine" EXACT [KEGG COMPOUND:]
synonym: "N-CBZ-glycine" RELATED [KEGG COMPOUND:]
synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:368997
is_a: CHEBI:24373

[Term]
id: CHEBI:17691
name: N-feruloylglycine
alt_id: CHEBI:21700
alt_id: CHEBI:12499
alt_id: CHEBI:7271
def: "A glycine derivative that has formula C12H13NO5." []
synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Feruloylglycine" EXACT [KEGG COMPOUND:]
synonym: "C12H13NO5" RELATED FORMULA [ChEBI:]
synonym: "C12H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)NCC(O)=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58236
is_a: CHEBI:24373

[Term]
id: CHEBI:18415
name: N-formimidoylglycine
alt_id: CHEBI:21707
alt_id: CHEBI:12596
alt_id: CHEBI:7275
def: "A N-formimino-amino acid that has formula C3H6N2O2." []
synonym: "Formiminoglycine" RELATED [ChemIDplus:]
synonym: "Glycine, N-(iminomethyl)-" RELATED [ChemIDplus:]
synonym: "N-(iminomethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(iminomethyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formiminoglycine" RELATED [KEGG COMPOUND:]
synonym: "N-Formimidoylglycine" EXACT [KEGG COMPOUND:]
synonym: "Formiminoglycine" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "C3H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLKCTZRWBHOKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:21706

[Term]
id: CHEBI:21717
name: N-formylglycine
is_a: CHEBI:24373
is_a: CHEBI:50759

[Term]
id: CHEBI:21766
name: N-methylglycine
is_a: CHEBI:24373

[Term]
id: CHEBI:17724
name: N,N-dimethylglycine
alt_id: CHEBI:12426
alt_id: CHEBI:14173
alt_id: CHEBI:7077
alt_id: CHEBI:21455
alt_id: CHEBI:41993
def: "A N-methylglycine that has formula C4H9NO2." []
synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(dimethylamino)acetic acid" RELATED [IUPAC:]
synonym: "N,N-Dimethylglycine" EXACT [KEGG COMPOUND:]
synonym: "Dimethylglycine" RELATED [KEGG COMPOUND:]
synonym: "N,N-DIMETHYLGLYCINE" EXACT [PDBeChem:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21766

[Term]
id: CHEBI:15737
name: N-carbamoylsarcosine
alt_id: CHEBI:7259
alt_id: CHEBI:21692
alt_id: CHEBI:12498
def: "The N-carbamoyl derivative of sarcosine." []
synonym: "[carbamoyl(methyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbamoylsarcosine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57490
is_a: CHEBI:21766

[Term]
id: CHEBI:15611
name: sarcosine
alt_id: CHEBI:45381
alt_id: CHEBI:9029
alt_id: CHEBI:10876
alt_id: CHEBI:45614
alt_id: CHEBI:15065
alt_id: CHEBI:45442
alt_id: CHEBI:45531
alt_id: CHEBI:21765
alt_id: CHEBI:12609
def: "The N-methyl derivative of glycine." []
synonym: "N-methylaminoacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "sarcosinic acid" RELATED [ChemIDplus:]
synonym: "methylaminoacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(methylamino)acetic acid" RELATED [ChemIDplus:]
synonym: "(methylamino)ethanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Sar" RELATED [IUPAC:]
synonym: "sarcosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylglycine" RELATED [KEGG COMPOUND:]
synonym: "Sarcosine" EXACT [KEGG COMPOUND:]
synonym: "SARCOSINE" EXACT [PDBeChem:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:46915
relationship: is_conjugate_base_of CHEBI:46842
is_a: CHEBI:21766
is_a: CHEBI:21760

[Term]
id: CHEBI:21777
name: N-myristoyl-glycine
is_a: CHEBI:24373
is_a: CHEBI:21776

[Term]
id: CHEBI:25921
name: peptidyl-glycine
is_a: CHEBI:24373
is_a: CHEBI:25914

[Term]
id: CHEBI:16614
name: peptidyl(2-hydroxyglycine)
alt_id: CHEBI:14763
alt_id: CHEBI:8008
alt_id: CHEBI:25908
is_a: CHEBI:25921

[Term]
id: CHEBI:25909
name: peptidyl-1-thioglycine
is_a: CHEBI:25921
is_a: CHEBI:26965

[Term]
id: CHEBI:26965
name: thioglycines
is_a: CHEBI:24373

[Term]
id: CHEBI:46799
name: thioglycine
alt_id: CHEBI:19106
alt_id: CHEBI:42792
def: "A monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines." []
synonym: "alpha-Amino-thioessigsaeure" RELATED [ChEBI:]
synonym: "Amino-monothioessigsaeure" RELATED [ChEBI:]
synonym: "aminothioacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "aminoethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "THIOGLYCIN" RELATED [PDBeChem:]
synonym: "C2H5NOS" RELATED FORMULA [ChEBI:]
synonym: "NCC(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYFJIBWZIQDUSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26965

[Term]
id: CHEBI:41139
name: N,N,N-trimethylglycinium
alt_id: CHEBI:41134
alt_id: CHEBI:12531
def: "A glycine derivative that has formula C5H12NO2." []
synonym: "TRIMETHYL GLYCINE" RELATED [PDBeChem:]
synonym: "carboxy-N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
relationship: is_conjugate_acid_of CHEBI:17750

[Term]
id: CHEBI:27744
name: glyphosate
alt_id: CHEBI:43013
alt_id: CHEBI:24423
alt_id: CHEBI:5510
def: "A phosphonic acid that has formula C3H8NO5P." []
synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyphosate" EXACT [KEGG COMPOUND:]
synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDDAORKBJWWYJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:44976
is_a: CHEBI:24373

[Term]
id: CHEBI:16919
name: creatine
alt_id: CHEBI:14028
alt_id: CHEBI:3909
alt_id: CHEBI:41678
alt_id: CHEBI:23404
def: "A derivative of glycine having methyl and amidino groups attached to the nitrogen." []
synonym: "(alpha-methylguanido)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(N-methylcarbamimidamido)acetic acid" RELATED [ChEBI:]
synonym: "N-[amino(imino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminoiminomethyl)-N-methylglycine" RELATED [NIST Chemistry WebBook:]
synonym: "N-amidinosarcosine" RELATED [ChemIDplus:]
synonym: "Creatin" RELATED [ChemIDplus:]
synonym: "Kreatin" RELATED [ChemIDplus:]
synonym: "N-methyl-N-guanylglycine" RELATED [ChemIDplus:]
synonym: "Creatine" EXACT [KEGG COMPOUND:]
synonym: "Methylglycocyamine" RELATED [KEGG COMPOUND:]
synonym: "alpha-Methylguanidino acetic acid" RELATED [KEGG COMPOUND:]
synonym: "N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE" RELATED [PDBeChem:]
synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:24373

[Term]
id: CHEBI:16737
name: creatinine
alt_id: CHEBI:3910
alt_id: CHEBI:23406
alt_id: CHEBI:14029
def: "A lactam that has formula C4H7N3O." []
synonym: "2-imino-1-methylimidazolidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "creatinina" RELATED [ChEBI:]
synonym: "Kreatinin" RELATED [ChEBI:]
synonym: "creatinine" EXACT [ChEBI:]
synonym: "1-Methylglycocyamidine" RELATED [KEGG COMPOUND:]
synonym: "Creatinine" EXACT [KEGG COMPOUND:]
synonym: "1-methylglycocyamidine" RELATED [ChEBI:]
synonym: "C4H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CC(=O)NC1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24995
is_a: CHEBI:55370

[Term]
id: CHEBI:17287
name: N-phosphocreatine
alt_id: CHEBI:8145
alt_id: CHEBI:12526
alt_id: CHEBI:26053
alt_id: CHEBI:14813
def: "A phosphoamino acid consisting of Namidinosarcosine having a phospho group attached at the primary nitrogen of the guanidino group." []
synonym: "N-(N-phosphonoamido)sarcosine" RELATED [CBN:]
synonym: "N-[imino(phosphonoamino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "{[imino(phosphonoamino)methyl](methyl)amino}acetic acid" RELATED [ChEBI:]
synonym: "N(omega)-phosphonocreatine" RELATED [CBN:]
synonym: "Phosphocreatine" RELATED [KEGG COMPOUND:]
synonym: "N-Phosphocreatine" EXACT [KEGG COMPOUND:]
synonym: "Creatine phosphate" RELATED [KEGG COMPOUND:]
synonym: "N-phosphocreatine" EXACT [ChEBI:]
synonym: "C4H10N3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26051
relationship: is_conjugate_acid_of CHEBI:58092

[Term]
id: CHEBI:22050
name: S-glycyl-L-cysteine
synonym: "NCC(=O)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMPKHEXZYFWEEW-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373

[Term]
id: CHEBI:43966
name: [((1R)-2-\{(2S)-2-[(\{4-[(Z)-amino(imino)methyl]benzyl\}amino)carbonyl]azetidin-1-yl\}-1-cyclohexyl-2-oxoethyl)amino]acetic acid
is_a: CHEBI:35359
is_a: CHEBI:46959
is_a: CHEBI:24373

[Term]
id: CHEBI:39834
name: (2R)-[(4-carbamimidoylphenyl)amino]\{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl\}acetic acid
is_a: CHEBI:37143
is_a: CHEBI:24373
is_a: CHEBI:47814
is_a: CHEBI:35359

[Term]
id: CHEBI:46276
name: 3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)thiophene-2-carboxylic acid
is_a: CHEBI:38337
is_a: CHEBI:24373
is_a: CHEBI:48436

[Term]
id: CHEBI:46142
name: 2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)benzoic acid
is_a: CHEBI:24373
is_a: CHEBI:38337

[Term]
id: CHEBI:41561
name: N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine
is_a: CHEBI:24373

[Term]
id: CHEBI:46063
name: N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine
is_a: CHEBI:24373

[Term]
id: CHEBI:41701
name: (2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]acetic acid
is_a: CHEBI:48469
is_a: CHEBI:24373

[Term]
id: CHEBI:42007
name: D-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine
is_a: CHEBI:46910
is_a: CHEBI:24373

[Term]
id: CHEBI:16228
name: 2,2-dialkylglycine
alt_id: CHEBI:11405
alt_id: CHEBI:859
alt_id: CHEBI:19288
synonym: "2,2-dialkylglycines" RELATED [ChEBI:]
synonym: "2,2-Dialkylglycine" EXACT [KEGG COMPOUND:]
synonym: "C2H3NO2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC([*])([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24373

[Term]
id: CHEBI:46760
name: tricine
is_a: CHEBI:24373
is_a: CHEBI:27136

[Term]
id: CHEBI:46759
name: N-tris(hydroxymethyl)methylammonioacetate
def: "A tricine that has formula C6H13NO5." []
synonym: "{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEQKRHFRPICQDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46760

[Term]
id: CHEBI:44930
name: N-(p-nitrophenylphosphobutanoyl)glycine
def: "The N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3." []
synonym: "N-[4-(4-nitrophenylphospho)butanoyl]glycine" RELATED [ChEBI:]
synonym: "4-nitrophenylphosphobutanoyl-glycine" RELATED [ChEBI:]
synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N2O8P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLNKGRQBMNPVSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:35716

[Term]
id: CHEBI:385425
name: [N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid
alt_id: CHEBI:42679
def: "A trisubstituted guanidine, which is known to act as a highly potent sweetening agent." []
synonym: "CP-Dpm-GA" RELATED [ChemIDplus:]
synonym: "2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid" RELATED [PDB:]
synonym: "N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(p-Cyanophenyl)-N'-(diphenylmethyl)-N''-(carboxymethyl)guanidine" RELATED [ChemIDplus:]
synonym: "N-(4-Cyanophenyl)-N'-(diphenylmethyl)guanidineacetic acid" RELATED [ChemIDplus:]
synonym: "NC-174" RELATED [ChemIDplus:]
synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\N=C(\\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGHMYJFHUHFOGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:24436

[Term]
id: CHEBI:44939
name: p-nitrobenzyl glutaryl glycinic acid
def: "Compound whose structure comprises a glycine core carrying an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent." []
synonym: "N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]ethanoic acid" RELATED [PDB:]
synonym: "C14H17N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCFVFUIGNWHAJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24373
is_a: CHEBI:35716

[Term]
id: CHEBI:24470
name: haloamino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:22930
name: bromoamino acid
def: "An amino acid containing at least one bromo substituent." []
is_a: CHEBI:24470
is_a: CHEBI:37158

[Term]
id: CHEBI:19422
name: 2-L-bromohistidine
is_a: CHEBI:22930
is_a: CHEBI:24599

[Term]
id: CHEBI:22933
name: bromophenylalanine
is_a: CHEBI:22930
is_a: CHEBI:25985

[Term]
id: CHEBI:21188
name: L-2'-bromophenylalanine
is_a: CHEBI:22933

[Term]
id: CHEBI:21208
name: L-3'-bromophenylalanine
is_a: CHEBI:22933

[Term]
id: CHEBI:21212
name: L-4'-bromophenylalanine
is_a: CHEBI:22933

[Term]
id: CHEBI:47276
name: L-6'-bromotryptophan
alt_id: CHEBI:21215
def: "A bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine." []
synonym: "(S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid" RELATED [IUPAC:]
synonym: "6-bromo-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAORYCZPERQARS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22930
is_a: CHEBI:27164
is_a: CHEBI:52514

[Term]
id: CHEBI:23129
name: chloroamino acid
is_a: CHEBI:24470
is_a: CHEBI:36683

[Term]
id: CHEBI:24068
name: fluoroamino acid
is_a: CHEBI:24470
is_a: CHEBI:37143

[Term]
id: CHEBI:24862
name: iodoamino acid
def: "An amino acid containing at least one iodo substituent." []
is_a: CHEBI:24470
is_a: CHEBI:37142

[Term]
id: CHEBI:24865
name: iodotyrosine
is_a: CHEBI:24862
is_a: CHEBI:27177

[Term]
id: CHEBI:23796
name: diiodotyrosine
is_a: CHEBI:24865

[Term]
id: CHEBI:25400
name: monoiodotyrosine
is_a: CHEBI:24865

[Term]
id: CHEBI:24485
name: heme-amino acid
is_a: CHEBI:25359
is_a: CHEBI:30413

[Term]
id: CHEBI:24481
name: heme P460-bis-L-cysteine-L-lysine
is_a: CHEBI:24485
is_a: CHEBI:25095

[Term]
id: CHEBI:24482
name: heme P460-bis-L-cysteine-L-tyrosine
is_a: CHEBI:24485
is_a: CHEBI:27177

[Term]
id: CHEBI:24487
name: heme-cysteine
is_a: CHEBI:24485

[Term]
id: CHEBI:24486
name: heme-bis-L-cysteine
is_a: CHEBI:24487

[Term]
id: CHEBI:24483
name: heme-L-cysteine
is_a: CHEBI:24487

[Term]
id: CHEBI:24484
name: heme-L-histidine
is_a: CHEBI:24485
is_a: CHEBI:24599

[Term]
id: CHEBI:24599
name: histidine derivative
def: "A modified histidine having either D- or L-configuration." []
is_a: CHEBI:25359
is_a: CHEBI:24780

[Term]
id: CHEBI:18613
name: (8alpha-FAD)-L-histidine
is_a: CHEBI:24599

[Term]
id: CHEBI:19225
name: 2'-(S-L-cysteinyl)-L-histidine
is_a: CHEBI:24599

[Term]
id: CHEBI:17144
name: 2-(3-amino-3-carboxypropyl)-L-histidine
alt_id: CHEBI:11464
alt_id: CHEBI:966
alt_id: CHEBI:19410
def: "A histidine derivative that has formula C10H16N4O4." []
synonym: "2-(3-amino-3-carboxypropyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-Carboxy-3-aminopropyl)-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" RELATED [ChEBI:]
synonym: "C10H16N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJCSNWWKPUXVRD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24599

[Term]
id: CHEBI:16475
name: 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine
alt_id: CHEBI:19430
alt_id: CHEBI:1281
alt_id: CHEBI:11492
def: "A derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring." []
synonym: "1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [ChEBI:]
synonym: "2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [KEGG COMPOUND:]
synonym: "C11H19N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBMOTEQVMANKGX-JAMMHHFISA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57784
is_a: CHEBI:24599

[Term]
id: CHEBI:15949
name: diphthamide
alt_id: CHEBI:23840
alt_id: CHEBI:14181
alt_id: CHEBI:4643
def: "A derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring." []
synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:]
synonym: "(2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine" RELATED [ChemIDplus:]
synonym: "Diphthamide" EXACT [KEGG COMPOUND:]
synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOOBQHKMWYGHCE-VHSXEESVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24599

[Term]
id: CHEBI:18054
name: diphthine
alt_id: CHEBI:4644
alt_id: CHEBI:23841
alt_id: CHEBI:14182
def: "A histidine derivative consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring." []
synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:]
synonym: "(1R)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphthine" EXACT [KEGG COMPOUND:]
synonym: "C13H23N4O4" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQVLMCHMFGPMX-VHSXEESVSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58361
is_a: CHEBI:24599

[Term]
id: CHEBI:25308
name: methylhistidine
is_a: CHEBI:24599
is_a: CHEBI:25269

[Term]
id: CHEBI:21911
name: N(alpha)-methyl-L-histidines
is_a: CHEBI:25308
is_a: CHEBI:21760

[Term]
id: CHEBI:15781
name: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine
alt_id: CHEBI:7460
alt_id: CHEBI:21909
alt_id: CHEBI:12673
def: "A N(alpha)-methyl-L-histidine that has formula C9H15N3O2." []
synonym: "Hercynine" RELATED [KEGG COMPOUND:]
synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" RELATED [ChemIDplus:]
synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "C9H15N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPPYTCRVKHULJH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21911

[Term]
id: CHEBI:16029
name: N(alpha),N(alpha)-dimethyl-L-histidine
alt_id: CHEBI:12674
alt_id: CHEBI:7461
alt_id: CHEBI:21910
def: "The N(alpha),N(alpha)-dimethyl derivative of L-histidine." []
synonym: "N,N-dimethyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha,Nalpha-Dimethyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "C8H13N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMOBSLOLPCWZKQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21911

[Term]
id: CHEBI:50601
name: N(alpha)-methyl-L-histidine
alt_id: CHEBI:50600
alt_id: CHEBI:7464
def: "A methyl-L-histidine that is L-histidine bearing a single methyl substituent at the N(alpha)-position." []
synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha-Methylhistidine" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYZKJBZEIFWZSR-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21911
is_a: CHEBI:50598

[Term]
id: CHEBI:50598
name: methyl-L-histidine
is_a: CHEBI:25308

[Term]
id: CHEBI:27596
name: N(pros)-methyl-L-histidine
alt_id: CHEBI:19854
alt_id: CHEBI:21445
alt_id: CHEBI:7067
def: "A methyl-L-histidine that has formula C7H11N3O2." []
synonym: "3-methylhistidine" RELATED [ChemIDplus:]
synonym: "N(pros)-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid" RELATED [IUPAC:]
synonym: "N(pai)-Methyl-L-histidine" RELATED [KEGG COMPOUND:]
synonym: "1-Methylhistidine" RELATED [KEGG COMPOUND:]
synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cncc1C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDHILDINMRGULE-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50598

[Term]
id: CHEBI:50599
name: N(tele)-methyl-L-histidine
alt_id: CHEBI:18846
alt_id: CHEBI:50597
def: "A methyl-L-histidine that has formula C7H11N3O2." []
synonym: "1-methylhistidine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid" RELATED [IUPAC:]
synonym: "1-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc(C[C@H](N)C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50598

[Term]
id: CHEBI:27813
name: N-Aminoacyl-L-histidine
alt_id: CHEBI:7247
alt_id: CHEBI:21673
is_a: CHEBI:24599
is_a: CHEBI:21674

[Term]
id: CHEBI:25922
name: peptidyl-histidine
is_a: CHEBI:24599
is_a: CHEBI:25914

[Term]
id: CHEBI:26048
name: phospho-L-histidine
synonym: "phospho-L-histidines" RELATED [ChEBI:]
is_a: CHEBI:24599
is_a: CHEBI:26051

[Term]
id: CHEBI:18847
name: 1'-phospho-L-histidine
is_a: CHEBI:26048

[Term]
id: CHEBI:19855
name: 3'-phospho-L-histidine
is_a: CHEBI:26048

[Term]
id: CHEBI:19837
name: 3-(N(tele)-L-histidino)-L-tyrosine residue
is_a: CHEBI:24599

[Term]
id: CHEBI:43126
name: N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine
is_a: CHEBI:24599
is_a: CHEBI:47017
is_a: CHEBI:47023

[Term]
id: CHEBI:4828
name: ergothioneine
def: "A naturally occurring metabolite of histidine with antioxidant properties; abundant in most plants and animals, obtained in animals through the diet." []
synonym: "thiolhistidine-betaine" RELATED [ChemIDplus:]
synonym: "L-ergothioneine" RELATED [ChemIDplus:]
synonym: "2-mercaptohistidine trimethylbetaine" RELATED [ChEBI:]
synonym: "3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate" RELATED [ChEBI:]
synonym: "sympectothion" RELATED [ChemIDplus:]
synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate" RELATED [ChEBI:]
synonym: "(S)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide" RELATED [ChemIDplus:]
synonym: "erythrothioneine" RELATED [ChEBI:]
synonym: "thiolhistidinebetaine" RELATED [ChEBI:]
synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergothionine" RELATED [ChemIDplus:]
synonym: "L-thioneine" RELATED [ChemIDplus:]
synonym: "C9H15N3O2S" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22860
is_a: CHEBI:24599

[Term]
id: CHEBI:24606
name: homoarginine
is_a: CHEBI:25359

[Term]
id: CHEBI:27429
name: (+)-gamma-hydroxy-L-homoarginine
alt_id: CHEBI:58
alt_id: CHEBI:18449
def: "A homoarginine that has formula C7H16N4O3." []
synonym: "(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "(+)-gamma-Hydroxy-L-homoarginine" EXACT [KEGG COMPOUND:]
synonym: "C7H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C[C@H](O)CCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFBPWFODSIJGPL-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24606

[Term]
id: CHEBI:27747
name: L-HOMOARGININE
alt_id: CHEBI:5749
alt_id: CHEBI:24605
alt_id: CHEBI:43266
synonym: "N[C@@H](CCCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24606

[Term]
id: CHEBI:28050
name: Homocarnosine
alt_id: CHEBI:5750
alt_id: CHEBI:24607
is_a: CHEBI:25359

[Term]
id: CHEBI:24610
name: homocysteines
is_a: CHEBI:25359

[Term]
id: CHEBI:23505
name: cystathionines
is_a: CHEBI:24610

[Term]
id: CHEBI:26630
name: selenocystathionine
alt_id: CHEBI:9092
def: "A member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond." []
synonym: "2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid" RELATED [ChEBI:]
synonym: "2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocystathionines" RELATED [ChEBI:]
synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:]
synonym: "NC(CC[Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23505
is_a: CHEBI:26636

[Term]
id: CHEBI:27760
name: L-selenocystathionine
alt_id: CHEBI:6297
alt_id: CHEBI:21384
def: "An optically active form of selenocystathionine in which both amino acid residues have L-configuration." []
synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]selanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L,L-selenocystathionine" RELATED [ChEBI:]
synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNWYDQPOUQRDLY-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26630

[Term]
id: CHEBI:17755
name: cystathionine
alt_id: CHEBI:14059
alt_id: CHEBI:4048
def: "A modified amino acid generated by enzymic means from homocysteine and serine." []
synonym: "2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-Cystathionine" RELATED [ChemIDplus:]
synonym: "S-(2-amino-2-carboxyethyl)homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-Allocystathionine" RELATED [ChemIDplus:]
synonym: "cystathionine" EXACT [UniProt:]
synonym: "Cystathionine" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILRYLPWNYFXEMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23505

[Term]
id: CHEBI:17482
name: L-cystathionine
alt_id: CHEBI:21259
alt_id: CHEBI:6205
alt_id: CHEBI:13093
def: "A cystathionine that has formula C7H14N2O4S." []
synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-cystathionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-Cystathionine" RELATED [ChemIDplus:]
synonym: "S-(beta-amino-beta-carboxyethyl)homocysteine" RELATED [ChEBI:]
synonym: "L-Cystathionine" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17755

[Term]
id: CHEBI:16680
name: S-adenosyl-L-homocysteine
alt_id: CHEBI:12741
alt_id: CHEBI:12761
alt_id: CHEBI:12759
alt_id: CHEBI:8945
alt_id: CHEBI:22034
alt_id: CHEBI:45495
def: "A homocysteine that has formula C14H20N6O5S." []
synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [ChEBI:]
synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AdoHcy" RELATED [ChEBI:]
synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" RELATED [IUPAC:]
synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG COMPOUND:]
synonym: "S-Adenosylhomocysteine" RELATED [KEGG COMPOUND:]
synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [PDBeChem:]
synonym: "C14H20N6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24610

[Term]
id: CHEBI:17010
name: S-inosyl-L-homocysteine
alt_id: CHEBI:22053
alt_id: CHEBI:12747
alt_id: CHEBI:8961
def: "L-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group." []
synonym: "S-(5'-deoxyinosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Inosyl-L-homocysteine" EXACT [KEGG COMPOUND:]
synonym: "C14H19N5O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNPWVMVYUSNFAW-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24610

[Term]
id: CHEBI:17575
name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine
alt_id: CHEBI:12750
alt_id: CHEBI:22071
alt_id: CHEBI:8968
def: "A homocysteine that has formula C9H17NO6S." []
synonym: "S-(5-deoxy-D-ribofuranos-5-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ribose-5-S-homocysteine" RELATED [KEGG COMPOUND:]
synonym: "C9H17NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQFWYNFDWRYSRA-BLELIYKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24610

[Term]
id: CHEBI:26636
name: selenohomocysteine
is_a: CHEBI:24610
is_a: CHEBI:26629

[Term]
id: CHEBI:24619
name: homoserine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:27876
name: O-Oxalylhomoserine
alt_id: CHEBI:21961
alt_id: CHEBI:7688
is_a: CHEBI:24619

[Term]
id: CHEBI:21969
name: O-phosphorylhomoserine
is_a: CHEBI:24619
is_a: CHEBI:21968

[Term]
id: CHEBI:15961
name: O-phospho-L-homoserine
alt_id: CHEBI:7691
alt_id: CHEBI:12693
alt_id: CHEBI:12717
alt_id: CHEBI:21965
def: "The L-enantiomer of O-phosphohomoserine." []
synonym: "Homoserine phosphate" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Phosphohomoserine" RELATED [ChemIDplus:]
synonym: "L-Homoserine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:]
synonym: "O-Phospho-L-homoserine" EXACT [KEGG COMPOUND:]
synonym: "O-phospho-L-homoserine" EXACT [ChEBI:]
synonym: "C4H10NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXDNYOANAXWZHG-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57590
is_a: CHEBI:21969

[Term]
id: CHEBI:21976
name: O-succinylhomoserine
is_a: CHEBI:24619

[Term]
id: CHEBI:16160
name: O-succinyl-L-homoserine
alt_id: CHEBI:12723
alt_id: CHEBI:21975
alt_id: CHEBI:12699
alt_id: CHEBI:7704
def: "The O-succinyl derivative of L-homoserine." []
synonym: "(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-succinyl-L-homoserine" EXACT [ChEBI:]
synonym: "O-Succinyl-L-homoserine" EXACT [KEGG COMPOUND:]
synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57661
is_a: CHEBI:21976

[Term]
id: CHEBI:24662
name: hydroxy-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:28330
name: 4-hydroxy-L-threonine
alt_id: CHEBI:20393
alt_id: CHEBI:1853
def: "A hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position." []
synonym: "4-hydroxy-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3,4-dihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxythreonine" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-L-threonine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBNUARFQOCGDRK-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24662
is_a: CHEBI:26987

[Term]
id: CHEBI:24661
name: hydroxy-L-lysine
is_a: CHEBI:24662
is_a: CHEBI:25095

[Term]
id: CHEBI:20391
name: 4-hydroxy-L-lysine
is_a: CHEBI:24661

[Term]
id: CHEBI:18040
name: erythro-5-hydroxy-L-lysine
alt_id: CHEBI:43764
alt_id: CHEBI:12132
alt_id: CHEBI:20576
def: "A hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position." []
synonym: "erythro-5-Hydroxy-L-lysine" EXACT [ChemIDplus:]
synonym: "L-normal-5-hydroxylysine" RELATED [ChEBI:]
synonym: "(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-5-hydroxylysine" RELATED [ChEBI:]
synonym: "5-HYDROXYLYSINE" RELATED [PDBeChem:]
synonym: "alpha,epsilon-diamino-delta-hydroxycaproic acid" RELATED [ChEBI:]
synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60175
relationship: is_conjugate_base_of CHEBI:58357
is_a: CHEBI:24661

[Term]
id: CHEBI:16570
name: N(6)-hydroxy-L-lysine
alt_id: CHEBI:21886
alt_id: CHEBI:7416
alt_id: CHEBI:12670
def: "The N(6)-hydroxy derivative of L-lysine." []
synonym: "N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-6-(hydroxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-Hydroxy-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZQOIMPLZAYIKU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24661
is_a: CHEBI:50760

[Term]
id: CHEBI:24734
name: hydroxyphenylalanine
is_a: CHEBI:24662
is_a: CHEBI:25985

[Term]
id: CHEBI:19820
name: 3',4',5'-trihydroxy-L-phenylalanine
is_a: CHEBI:24734

[Term]
id: CHEBI:49168
name: dopa
def: "A hydroxyphenylalanine that has formula C9H11NO4." []
synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:]
synonym: "(R,S)-dopa" RELATED [ChemIDplus:]
synonym: "DL-dioxyphenylalanine" RELATED [ChemIDplus:]
synonym: "dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxytyrosine" RELATED [IUPAC:]
synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-3,4-dopa" RELATED [ChemIDplus:]
synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-dopa" RELATED [ChemIDplus:]
synonym: "3',4'-dihydroxyphenylalanine" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-DL-tyrosine" RELATED [ChemIDplus:]
synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:]
synonym: "DL-dihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24734

[Term]
id: CHEBI:15765
name: L-dopa
alt_id: CHEBI:19825
alt_id: CHEBI:11693
alt_id: CHEBI:13098
alt_id: CHEBI:49933
alt_id: CHEBI:41871
alt_id: CHEBI:1377
def: "An optically active form of dopa having L-configuration." []
synonym: "levodopa" RELATED INN [KEGG DRUG:]
synonym: "beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-dopa" RELATED [ChemIDplus:]
synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:]
synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "levodopum" RELATED INN [ChemIDplus:]
synonym: "Dopar" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "L-DOPA" EXACT [NIST Chemistry WebBook:]
synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-DIHYDROXYPHENYLALANINE" RELATED [PDBeChem:]
synonym: "L-Dopa" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-L-tyrosine" RELATED [KEGG COMPOUND:]
synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" RELATED [KEGG COMPOUND:]
synonym: "Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:]
synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49168

[Term]
id: CHEBI:49163
name: 6-fluoro-L-dopa
def: "An organofluorine compound that has formula C9H10FNO4." []
synonym: "(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-fluoro-dopa" RELATED [ChemIDplus:]
synonym: "2-fluoro-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:]
synonym: "2-fluoro-5-hydroxytyrosine" RELATED [ChemIDplus:]
synonym: "6-fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-6-fluorophenylalanine" RELATED [ChemIDplus:]
synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAXWQORCRCBOCU-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:49166
name: 6-((18)F)fluoro-L-dopa
def: "A 6-fluoro-L-dopa that has formula C9H10FNO4." []
synonym: "2-(fluoro-(18)F)-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:]
synonym: "fluorodopa ((18)F)" RELATED [ChemIDplus:]
synonym: "6-((18)F)fluoro-L-DOPA" EXACT [ChemIDplus:]
synonym: "2-((18)F)fluoro-5-hydroxy-L-tyrosine" RELATED [ChEBI:]
synonym: "6-((18)F)fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-6-((18)F)fluoro-DOPA" RELATED [ChemIDplus:]
synonym: "3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:]
synonym: "fluorodopa F18" RELATED INN [ChemIDplus:]
synonym: "((18)F)FDOPA" RELATED [ChemIDplus:]
synonym: "fluorine-18-fluoro-L-DOPA" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-[2-((18)F)fluoro-4,5-dihydroxyphenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-((18)F)fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:]
synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAXWQORCRCBOCU-RPDRGXCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49163
is_a: CHEBI:49127

[Term]
id: CHEBI:49169
name: D-dopa
def: "A dopa that has formula C9H11NO4." []
synonym: "3-hydroxy-D-tyrosine" RELATED [ChemIDplus:]
synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:]
synonym: "D-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxy-D-phenylalanine" RELATED [ChemIDplus:]
synonym: "D-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "dopa D-form" RELATED [ChemIDplus:]
synonym: "(+)-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49168

[Term]
id: CHEBI:24741
name: hydroxyproline
is_a: CHEBI:24662
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46773

[Term]
id: CHEBI:20056
name: 3-hydroxy-L-proline
is_a: CHEBI:24741

[Term]
id: CHEBI:16889
name: trans-3-hydroxy-L-proline
alt_id: CHEBI:12868
alt_id: CHEBI:27055
alt_id: CHEBI:10730
alt_id: CHEBI:27067
def: "The (3S)-trans-diastereomer of 3-hydroxy-L-proline." []
synonym: "(3S)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "3-trans-hydroxy-L-proline" RELATED [ChEBI:]
synonym: "trans-3-hydroxy-L-proline" EXACT [ChEBI:]
synonym: "L-threo-3-hydroxyproline" RELATED [ChEBI:]
synonym: "trans-L-3-Hydroxyproline" RELATED [KEGG COMPOUND:]
synonym: "trans-L-3-hydroxyproline" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20056

[Term]
id: CHEBI:55479
name: cis-3-hydroxy-L-proline
def: "The (3R)-cis-diastereomer of 3-hydroxy-L-proline." []
synonym: "(3R)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20056

[Term]
id: CHEBI:20392
name: 4-hydroxyproline
def: "A hydroxyproline where the hydroxy group is located at the 4-position." []
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CNC(C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24741
relationship: is_conjugate_acid_of CHEBI:62978

[Term]
id: CHEBI:16231
name: cis-4-hydroxy-D-proline
alt_id: CHEBI:12797
alt_id: CHEBI:23300
alt_id: CHEBI:10479
def: "A 4-hydroxyproline that has formula C5H9NO3." []
synonym: "(4R)-4-hydroxy-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-hydroxy-D-proline" EXACT [ChEBI:]
synonym: "cis-4-Hydroxy-D-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CN[C@H](C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20392

[Term]
id: CHEBI:27992
name: trans-4-hydroxy-D-proline
alt_id: CHEBI:10713
alt_id: CHEBI:27059
is_a: CHEBI:20392

[Term]
id: CHEBI:18095
name: trans-4-hydroxy-L-proline
alt_id: CHEBI:49360
alt_id: CHEBI:43210
alt_id: CHEBI:27060
alt_id: CHEBI:43227
alt_id: CHEBI:12864
alt_id: CHEBI:10714
alt_id: CHEBI:43318
alt_id: CHEBI:43172
def: "An optically active form of 4-hydroxyproline having L-trans-configuration." []
synonym: "(2S,4R)-trans-4-hydroxyproline" RELATED [ChEBI:]
synonym: "trans-L-Hydroxyproline" RELATED [NIST Chemistry WebBook:]
synonym: "Hydroxyproline" RELATED [ChemIDplus:]
synonym: "trans-Hydroxyproline" RELATED [NIST Chemistry WebBook:]
synonym: "delta-hydroxyproline" RELATED [NIST Chemistry WebBook:]
synonym: "Hydroxy-L-proline" RELATED [ChemIDplus:]
synonym: "Hypro" RELATED [ChemIDplus:]
synonym: "Hyp" RELATED [ChEBI:]
synonym: "(4R)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-4-Hydroxyproline" RELATED [ChemIDplus:]
synonym: "trans-4-hydroxy-L-proline" EXACT [ChEBI:]
synonym: "(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:]
synonym: "L-threo-4-hydroxyproline" RELATED [ChEBI:]
synonym: "trans-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20392

[Term]
id: CHEBI:23791
name: dihydroxyproline
is_a: CHEBI:24741

[Term]
id: CHEBI:50760
name: N-hydroxy amino acid
alt_id: CHEBI:7298
alt_id: CHEBI:21738
is_a: CHEBI:24662

[Term]
id: CHEBI:50766
name: N,N-dihydroxy amino acid
is_a: CHEBI:50760

[Term]
id: CHEBI:12532
name: N,N-dihydroxy-L-tyrosine
def: "A N,N-dihydroxy amino acid that has formula C9H11NO5." []
synonym: "N,N-dihydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "C9H11NO5" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPHSFUGCBGILSS-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:57270

[Term]
id: CHEBI:47993
name: N,N-dihydroxy-L-tryptophan
def: "A dihydroxy-L-tryptophan that has formula C11H12N2O4." []
synonym: "N,N-dihydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKJQZUQEYSGYFZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47996
is_a: CHEBI:50766
relationship: is_conjugate_acid_of CHEBI:58729

[Term]
id: CHEBI:28089
name: N-hydroxy-L-tyrosine
alt_id: CHEBI:12512
alt_id: CHEBI:21737
alt_id: CHEBI:12602
alt_id: CHEBI:7297
def: "A N-hydroxy amino acid that has formula C9H11NO4." []
synonym: "N-hydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:]
synonym: "N-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNIUEVQJABPUIJ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58547
is_a: CHEBI:50760
is_a: CHEBI:27177

[Term]
id: CHEBI:47823
name: N(omega)-hydroxyarginine
synonym: "N(omega)-hydroxyarginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50760
is_a: CHEBI:47830

[Term]
id: CHEBI:47826
name: N(5)-[amino(hydroxyimino)methyl]ornithine
def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." []
synonym: "N(5)-[amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47823

[Term]
id: CHEBI:7101
name: N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine
def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." []
synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(omega)-Hydroxyarginine" RELATED [KEGG COMPOUND:]
synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47826

[Term]
id: CHEBI:47825
name: N(5)-[(E)-amino(hydroxyimino)methyl]ornithine
def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." []
synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47826

[Term]
id: CHEBI:47827
name: N(5)-[(hydroxyamino)(imino)methyl]ornithine
def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." []
synonym: "N(5)-(N-hydroxycarbamimidoyl)ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-[(hydroxyamino)(imino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47823

[Term]
id: CHEBI:28171
name: 5-hydroxytryptophan
alt_id: CHEBI:20595
alt_id: CHEBI:2081
def: "A hydroxy-amino acid that has formula C11H12N2O3." []
synonym: "5-hydroxytryptophan DL-form" RELATED [ChemIDplus:]
synonym: "DL-5-hydroxytryptophan" RELATED [ChemIDplus:]
synonym: "(+-)-5-hydroxytryptophan" RELATED [ChemIDplus:]
synonym: "5-hydroxytryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-5-HTP" RELATED [ChemIDplus:]
synonym: "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-DL-tryptophan" RELATED [ChemIDplus:]
synonym: "5-Hydroxytryptophan" EXACT [KEGG COMPOUND:]
synonym: "5-HTP" RELATED [KEGG COMPOUND:]
synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164
is_a: CHEBI:24662

[Term]
id: CHEBI:17780
name: 5-hydroxy-L-tryptophan
alt_id: CHEBI:12133
alt_id: CHEBI:2064
alt_id: CHEBI:20577
def: "A 5-hydroxytryptophan that has formula C11H12N2O3." []
synonym: "Levothym" RELATED [ChemIDplus:]
synonym: "oxitriptan" RELATED [ChemIDplus:]
synonym: "5-hydroxytryptophan L-form" RELATED [ChemIDplus:]
synonym: "L-5-hydroxytryptophan" RELATED [ChemIDplus:]
synonym: "5-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cincofarm" RELATED [ChemIDplus:]
synonym: "Tript-OH" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxy-L-tryptophan" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-L-tryptophan" EXACT [ChEBI:]
synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28171
is_a: CHEBI:47995

[Term]
id: CHEBI:43186
name: 5-hydroxy-D-tryptophan
def: "A 5-hydroxytryptophan that has formula C11H12N2O3." []
synonym: "D-5-hydroxytryptophan" RELATED [ChemIDplus:]
synonym: "5-hydroxytryptophan D-form" RELATED [ChemIDplus:]
synonym: "(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28171

[Term]
id: CHEBI:47830
name: hydroxyarginine
is_a: CHEBI:24662

[Term]
id: CHEBI:47829
name: gamma-hydroxyarginine
synonym: "NC(CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47830

[Term]
id: CHEBI:61027
name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
def: "A 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group." []
synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:]
synonym: "C12H11NO4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3+,11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFPIGEHQFVBSJA-ACIWFXKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
relationship: is_conjugate_acid_of CHEBI:60885
is_a: CHEBI:52448
is_a: CHEBI:24662

[Term]
id: CHEBI:61130
name: hydroxy-L-isoleucine
def: "A hydroxy-amino acid in which one of the hydrogens of L-isoleucine has been substituted by a hydroxy group." []
synonym: "hydroxy-L-isoleucines" RELATED [ChEBI:]
is_a: CHEBI:24662

[Term]
id: CHEBI:61139
name: hydroxy-L-valine
def: "A hydroxy-amino acid in which one of the hydrogens of L-valine has been substituted by a hydroxy group." []
synonym: "hydroxy-L-valines" RELATED [ChEBI:]
is_a: CHEBI:24662

[Term]
id: CHEBI:24899
name: isoleucine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:18488
name: (-)-jasmonyl-(S)-isoleucine
is_a: CHEBI:24899
is_a: CHEBI:24936

[Term]
id: CHEBI:25923
name: peptidyl-isoleucine
is_a: CHEBI:24899
is_a: CHEBI:25914

[Term]
id: CHEBI:28683
name: kynurenine
alt_id: CHEBI:6148
alt_id: CHEBI:24992
def: "A modified amino acid that has formula C10H12N2O3." []
synonym: "2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "3-(2-aminobenzoyl)-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kynurenine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGPSJZOEDVAXAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:1547
name: 3-hydroxykynurenine
def: "A modified amino acid that has formula C10H12N2O4." []
synonym: "3-(2-amino-3-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "3-(3-hydroxyanthraniloyl)alanine" RELATED [ChemIDplus:]
synonym: "3-Hydroxykynurenine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKPUUFAIGNJHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:17380
name: 3-hydroxy-L-kynurenine
alt_id: CHEBI:11823
alt_id: CHEBI:1530
alt_id: CHEBI:20055
def: "A 3-hydroxykynurenine that has formula C10H12N2O4." []
synonym: "3-(3-hydroxyanthraniloyl)-L-alanine" RELATED [ChemIDplus:]
synonym: "L-3-hydroxykynurenine" RELATED [ChemIDplus:]
synonym: "3-(2-amino-3-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "3-Hydroxy-L-kynurenine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKPUUFAIGNJHC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1547

[Term]
id: CHEBI:2076
name: 5-hydroxykynurenine
def: "A modified amino acid that is kynurenine bearing a hydroxy group at the position para to the anilino group." []
synonym: "2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "3-(2-amino-5-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxykynurenine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTDQYOVYQQZAJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:36408
name: 5-hydroxy-L-kynurenine
alt_id: CHEBI:20575
def: "A 5-hydroxykynurenine that has formula C10H12N2O4." []
synonym: "3-(2-amino-5-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTDQYOVYQQZAJL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2076
is_a: CHEBI:25359

[Term]
id: CHEBI:16946
name: L-kynurenine
alt_id: CHEBI:21346
alt_id: CHEBI:6258
alt_id: CHEBI:13129
def: "The L-enantiomer of kynurenine." []
synonym: "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:]
synonym: "3-(2-aminobenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Kynurenine" EXACT [KEGG COMPOUND:]
synonym: "3-Anthraniloyl-L-alanine" RELATED [KEGG COMPOUND:]
synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28683

[Term]
id: CHEBI:21239
name: arogenic acid
def: "A modified amino acid that has formula C10H13NO5." []
synonym: "1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "arogenic acid" EXACT [ChemIDplus:]
synonym: "pretyrosine" RELATED [ChemIDplus:]
synonym: "alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:]
synonym: "C10H13NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIEILDYWGANZNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:17530
name: L-arogenic acid
alt_id: CHEBI:13081
alt_id: CHEBI:21238
alt_id: CHEBI:6190
def: "An arogenic acid that has formula C10H13NO5." []
synonym: "alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:]
synonym: "1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arogenate" RELATED [KEGG COMPOUND:]
synonym: "Pretyrosine" RELATED [KEGG COMPOUND:]
synonym: "L-Arogenic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIEILDYWGANZNH-DSQUFTABSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58180
is_a: CHEBI:21239

[Term]
id: CHEBI:25230
name: methionine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:26640
name: selenomethionines
is_a: CHEBI:26628
is_a: CHEBI:25230

[Term]
id: CHEBI:28434
name: Selenomethionine se-oxide
alt_id: CHEBI:26639
alt_id: CHEBI:9099
is_a: CHEBI:22078
is_a: CHEBI:26640

[Term]
id: CHEBI:28513
name: Se-Methylselenomethionine
alt_id: CHEBI:22077
alt_id: CHEBI:9069
is_a: CHEBI:26640

[Term]
id: CHEBI:27585
name: selenomethionine
alt_id: CHEBI:26638
alt_id: CHEBI:9098
def: "A selenoamino acid that is the selenium analogue of methionine." []
synonym: "Selenium methionine" RELATED [ChemIDplus:]
synonym: "Butanoic acid, 2-amino-4-(methylseleno)-" RELATED [NIST Chemistry WebBook:]
synonym: "Seleno-DL-methionine" RELATED [ChemIDplus:]
synonym: "(+-)-selenomethionine" RELATED [ChemIDplus:]
synonym: "2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26640
is_a: CHEBI:26629

[Term]
id: CHEBI:30021
name: L-selenomethionine
alt_id: CHEBI:47569
def: "A selenomethionine that has formula C5H11NO2Se." []
synonym: "L-selenomethionine" EXACT [JCBN:]
synonym: "(2S)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27585

[Term]
id: CHEBI:30022
name: D-selenomethionine
def: "A selenomethionine that has formula C5H11NO2Se." []
synonym: "D-selenomethionine" EXACT [JCBN:]
synonym: "(2R)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27585

[Term]
id: CHEBI:21363
name: L-methionine sulfone
is_a: CHEBI:25230
is_a: CHEBI:35850

[Term]
id: CHEBI:25268
name: methyl-L-methionine
is_a: CHEBI:25230

[Term]
id: CHEBI:44003
name: N-methyl-L-methionine
alt_id: CHEBI:44001
alt_id: CHEBI:21757
def: "A methyl-L-methionine having the methyl group attached to the alpha-amino function." []
synonym: "N-methylmethionine" RELATED [ChEBI:]
synonym: "N-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Me-L-Met" RELATED [ChEBI:]
synonym: "N-Me-L-Met-OH" RELATED [ChEBI:]
synonym: "N-Me-Met" RELATED [ChEBI:]
synonym: "N-Me-Met-OH" RELATED [ChEBI:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAXAFCHJCYILRU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25268
is_a: CHEBI:21752

[Term]
id: CHEBI:17728
name: S-methyl-L-methionine
alt_id: CHEBI:8965
alt_id: CHEBI:22057
alt_id: CHEBI:12772
def: "A methyl-L-methionine that has formula C6H14NO2S." []
synonym: "S-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(3S)-3-amino-3-carboxypropyl](dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl-L-methionine" EXACT [KEGG COMPOUND:]
synonym: "C6H14NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDBYJHTYSHBBAU-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830
is_a: CHEBI:25268

[Term]
id: CHEBI:16552
name: N-formyl-L-methionine
alt_id: CHEBI:5153
alt_id: CHEBI:21714
alt_id: CHEBI:7279
alt_id: CHEBI:12506
def: "The N-formyl derivative of L-methionine." []
synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoic acid" RELATED [ChEBI:]
synonym: "N-formylmethionine" RELATED [ChemIDplus:]
synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formyl-methionine" RELATED [KEGG COMPOUND:]
synonym: "N-Formyl-L-methionine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57809
is_a: CHEBI:25230

[Term]
id: CHEBI:25925
name: peptidyl-methionine
is_a: CHEBI:25230
is_a: CHEBI:25914

[Term]
id: CHEBI:15414
name: S-adenosyl-L-methionine
alt_id: CHEBI:12742
alt_id: CHEBI:22036
alt_id: CHEBI:10833
alt_id: CHEBI:8946
alt_id: CHEBI:12757
alt_id: CHEBI:45607
alt_id: CHEBI:527887
alt_id: CHEBI:12760
alt_id: CHEBI:10786
def: "The S-adenosyl derivative of L-methionine." []
synonym: "AdoMet" RELATED [JCBN:]
synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN:]
synonym: "SAM" RELATED [JCBN:]
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC:]
synonym: "SAMe" RELATED [ChemIDplus:]
synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus:]
synonym: "S-adenosyl-L-methionine" EXACT [ChEBI:]
synonym: "S-adenosylmethionine" RELATED [ChEBI:]
synonym: "S-Adenosyl-L-methionine" EXACT [KEGG COMPOUND:]
synonym: "Acylcarnitine" RELATED [KEGG COMPOUND:]
synonym: "S-Adenosylmethionine" RELATED [KEGG COMPOUND:]
synonym: "C15H23N6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25230
is_a: CHEBI:26830
is_a: CHEBI:22260

[Term]
id: CHEBI:33440
name: (R)-S-adenosyl-L-methionine
def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." []
synonym: "(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:]
synonym: "C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-TYYLHDHTSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15414

[Term]
id: CHEBI:33442
name: (S)-S-adenosyl-L-methionine
def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." []
synonym: "S-ADENOSYLMETHIONINE" RELATED [PDBeChem:]
synonym: "(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:]
synonym: "C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-FCKMPRQPSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15414

[Term]
id: CHEBI:45633
name: (2S)-2-amino-4-\{[1-(6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]sulfanyl\}butanoic acid
is_a: CHEBI:26399
is_a: CHEBI:25230

[Term]
id: CHEBI:47833
name: methionine sulfoximine
def: "A sulfoximide that has formula C5H12N2O3S." []
synonym: "Methionine sulfoximine" EXACT [ChemIDplus:]
synonym: "2-amino-4-(S-methylsulphonimidoyl)butyric acid" RELATED [ChemIDplus:]
synonym: "2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25230
is_a: CHEBI:38084

[Term]
id: CHEBI:28490
name: L-methionine sulfoximine
alt_id: CHEBI:6273
alt_id: CHEBI:21364
def: "A methionine sulfoximine that has formula C5H12N2O3S." []
synonym: "(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Methionine sulfoximine" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-DPVSGNNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47833

[Term]
id: CHEBI:28227
name: (2S,5S)-methionine sulfoximine
alt_id: CHEBI:1314
alt_id: CHEBI:19818
def: "A L-methionine sulfoximine that has formula C5H12N2O3S." []
synonym: "(2S,5S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2S,5S-Methionine sulfoximine" RELATED [KEGG COMPOUND:]
synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-AUIPBDMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28490

[Term]
id: CHEBI:47832
name: (2S,5R)-methionine sulfoximine
def: "A L-methionine sulfoximine that has formula C5H12N2O3S." []
synonym: "(2S,5R)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R-(R*,S*))-S-(3-amino-3-carboxypropyl)-S-methylsulphoximide" RELATED [ChemIDplus:]
synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-AQPAIEDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28490

[Term]
id: CHEBI:49033
name: methionine S-oxide
def: "A S-oxide that has formula C5H11NO3S." []
synonym: "2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionine sulfoxide" RELATED [ChemIDplus:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25230
is_a: CHEBI:22063

[Term]
id: CHEBI:17016
name: L-methionine S-oxide
alt_id: CHEBI:13142
alt_id: CHEBI:21361
alt_id: CHEBI:6272
def: "A methionine S-oxide that has formula C5H11NO3S." []
synonym: "L-methionine sulfoxide" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-methionine S-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionine S-oxide" RELATED [ChemIDplus:]
synonym: "L-methionine S-oxide" EXACT [UniProt:]
synonym: "L-Methionine S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-YGVKFDHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49033

[Term]
id: CHEBI:49031
name: L-methionine (S)-S-oxide
def: "The (S)-oxido diastereomer of L-methionine S-oxide." []
synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Methionine (S)-S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-MFXDVPHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17016

[Term]
id: CHEBI:49032
name: L-methionine (R)-S-oxide
def: "The (R)-oxido diastereomer of L-methionine S-oxide." []
synonym: "L-Methionine (R)-S-oxide" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C[S@@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-ZXPFJRLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17016

[Term]
id: CHEBI:49034
name: D-methionine S-oxide
def: "A methionine S-oxide that has formula C5H11NO3S." []
synonym: "(2R)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-CQIZIWTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49033

[Term]
id: CHEBI:49035
name: D-methionine (R)-S-oxide
def: "A D-methionine S-oxide that has formula C5H11NO3S." []
synonym: "(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C[S@@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-PHNJOPHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49034

[Term]
id: CHEBI:49036
name: D-methionine (S)-S-oxide
def: "A D-methionine S-oxide that has formula C5H11NO3S." []
synonym: "(2R)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C[S@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-KNODYTOMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49034

[Term]
id: CHEBI:25269
name: methyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:17799
name: 2-methylserine
alt_id: CHEBI:11630
alt_id: CHEBI:1216
alt_id: CHEBI:19714
def: "A methyl-amino acid that has formula C4H9NO3." []
synonym: "2-methylserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylserine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25269
is_a: CHEBI:26649

[Term]
id: CHEBI:15334
name: N(alpha)-methyl-L-tryptophan
alt_id: CHEBI:21207
alt_id: CHEBI:13058
alt_id: CHEBI:6166
def: "The N(alpha)-methyl derivative of L-tryptophan." []
synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-L-tryptophan" RELATED [ChemIDplus:]
synonym: "L-2-Methyltryptophan" RELATED [KEGG COMPOUND:]
synonym: "L-Abrine" RELATED [KEGG COMPOUND:]
synonym: "Abrine" RELATED [KEGG COMPOUND:]
synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25269
is_a: CHEBI:27164

[Term]
id: CHEBI:21760
name: N-methyl-amino acid
is_a: CHEBI:25269

[Term]
id: CHEBI:21752
name: N-methyl-L-amino acid
is_a: CHEBI:21760

[Term]
id: CHEBI:21756
name: N(2)-methyl-L-lysine
def: "A N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine." []
synonym: "N(2)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-methyl-L-lysine" RELATED [ChEBI:]
synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLYPWXRMOFUVGH-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:21752

[Term]
id: CHEBI:43997
name: N(6),N(6)-dimethyl-L-lysine
alt_id: CHEBI:43992
alt_id: CHEBI:21855
def: "An L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group." []
synonym: "N(epsilon)-dimethyllysine" RELATED [ChEBI:]
synonym: "(S)-2-amino-6-dimethylaminohexanoic acid" RELATED [ChEBI:]
synonym: "N(epsilon),N(epsilon)-dimethyllysine" RELATED [ChEBI:]
synonym: "N(6),N(6)-dimethyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lys(Me2)" RELATED [ChEBI:]
synonym: "N(6),N(6)-dimethyllysine" RELATED [ChEBI:]
synonym: "N(epsilon),N(epsilon)-dimethyl-L-lysine" RELATED [ChEBI:]
synonym: "N(epsilon)-dimethyl-L-lysine" RELATED [ChEBI:]
synonym: "Epsilon N-dimethyllysine" RELATED [ChemIDplus:]
synonym: "N(6),N(6)-Dimethyl-L-lysine" EXACT [ChemIDplus:]
synonym: "C8H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEWFEBMSGLYBY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:21756

[Term]
id: CHEBI:43980
name: N-methyl-L-phenylalanine
alt_id: CHEBI:21758
def: "A phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function." []
synonym: "N-METHYLPHENYLALANINE" RELATED [PDBeChem:]
synonym: "N-methyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Me-Phe-OH" RELATED [ChEBI:]
synonym: "(S)-2-(N-methylamino)-3-phenylpropionic acid" RELATED [ChEBI:]
synonym: "N-Me-L-Phe-OH" RELATED [ChEBI:]
synonym: "N-Me-L-Phe" RELATED [ChEBI:]
synonym: "N-Me-Phe" RELATED [ChEBI:]
synonym: "C10H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCIFESDRCALIIM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21752
is_a: CHEBI:25985

[Term]
id: CHEBI:25455
name: myristoyl amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:21776
name: N-myristoyl amino acid
is_a: CHEBI:25455

[Term]
id: CHEBI:21894
name: N6-myristoyl-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:21776

[Term]
id: CHEBI:22060
name: S-myristoyl amino acid
is_a: CHEBI:25455

[Term]
id: CHEBI:15682
name: (N(omega)-L-arginino)succinic acid
alt_id: CHEBI:7098
alt_id: CHEBI:21475
alt_id: CHEBI:10960
def: "A modified amino acid that has formula C10H18N4O6." []
synonym: "2-(N(omega)-L-arginino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(L-Arginino)succinate" RELATED [KEGG COMPOUND:]
synonym: "L-Arginosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Argininosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Argininosuccinate" RELATED [KEGG COMPOUND:]
synonym: "N(omega)-(L-Arginino)succinate" RELATED [KEGG COMPOUND:]
synonym: "N(omega)-(L-arginino)succinate" RELATED [ChEBI:]
synonym: "N-(L-arginino) succinate" RELATED [ChEBI:]
synonym: "L-argininosuccinate" RELATED [ChEBI:]
synonym: "L-argininosuccinic acid" RELATED [ChEBI:]
synonym: "L-arginosuccinic acid" RELATED [ChEBI:]
synonym: "2-(N(omega)-L-arginino)succinic acid" RELATED [UniProt:]
synonym: "C10H18N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDZOASGQNOPSCU-ZBHICJROSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57472
is_a: CHEBI:25359

[Term]
id: CHEBI:21653
name: N-acyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:15778
name: N-acyl-D-amino acid
alt_id: CHEBI:12474
alt_id: CHEBI:21631
alt_id: CHEBI:7224
relationship: is_conjugate_acid_of CHEBI:59876
is_a: CHEBI:21653

[Term]
id: CHEBI:21644
name: N-acyl-L-amino acid
is_a: CHEBI:21653

[Term]
id: CHEBI:16232
name: N(6)-acyl-L-lysine
alt_id: CHEBI:12666
alt_id: CHEBI:21878
alt_id: CHEBI:7412
synonym: "N(6)-acyl-L-lysines" RELATED [ChEBI:]
synonym: "N6-Acyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C7H13N2O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:21644

[Term]
id: CHEBI:61064
name: N(6)-trifluoroacetyl-L-lysine
def: "An N(6)-acyl-L-lysine where the N(6)-acyl group is trifluoroacetyl." []
synonym: "N6-(Trifluoroacetyl)-L-lysine" RELATED [ChemIDplus:]
synonym: "N(6)-(trifluoroacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13F3N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZZHRSVBHRVIMI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16232

[Term]
id: CHEBI:21887
name: N(6)-lipoyl-L-lysine
def: "An N(6)-acyl-L-lysine where the N(6)-acyl group is lipoyl." []
synonym: "N(6)-[5-(1,2-dithiolan-3-yl)pentanoyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-6(R,S)-lipoyl-L-lysine" RELATED [ChEBI:]
synonym: "C14H26N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COTIXRRJLCSLLS-KIYNQFGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16232

[Term]
id: CHEBI:61869
name: N(6)-L-homocysteinyl-L-lysine
def: "An N(6)-acyl-L-lysine derivative in which the acyl group is L-homocysteinyl." []
synonym: "(2S)-2-amino-6-{[(2S)-2-amino-4-sulfanylbutanoyl]amino}hexanoic acid" RELATED [IUPAC:]
synonym: "N-homocysteinylated lysine" RELATED [ChEBI:]
synonym: "Nepsilon-L-Hcy-L-Lys" RELATED [ChEBI:]
synonym: "N(epsilon)-L-homocysteyl-L-lysine" RELATED [ChEBI:]
synonym: "N(6)-L-homocysteinyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nepsilon-Hcy-Lys" RELATED [ChEBI:]
synonym: "C10H21N3O3S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21N3O3S/c11-7(4-6-17)9(14)13-5-2-1-3-8(12)10(15)16/h7-8,17H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPBBRHGQGCWAOR-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16232

[Term]
id: CHEBI:52648
name: N(beta)-acyl-L-2,3-diaminopropionic acid
def: "An N-acyl-L-amino acid in which the acyl group is at the N(beta) of L-2,3-diaminopropionic acid." []
is_a: CHEBI:21644

[Term]
id: CHEBI:16399
name: N(3)-oxalyl-L-2,3-diaminopropionic acid
alt_id: CHEBI:7384
alt_id: CHEBI:21830
alt_id: CHEBI:21223
alt_id: CHEBI:21829
alt_id: CHEBI:12640
def: "An N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl." []
synonym: "3-[(carboxycarbonyl)amino]-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Dencichin" RELATED [ChemIDplus:]
synonym: "beta-N-Oxalylamino-L-alanine" RELATED [ChemIDplus:]
synonym: "(2-Amino-2-carboxyethyl)-L-oxamic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-N-Oxalyl-L-2,3-diaminopropanoic acid" RELATED [ChemIDplus:]
synonym: "beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid" RELATED [ChemIDplus:]
synonym: "N3-Oxalyl-L-2,3-diaminopropanoate" RELATED [KEGG COMPOUND:]
synonym: "L-alpha-Amino-beta-oxalylaminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CNC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52648
relationship: is_conjugate_acid_of CHEBI:57758

[Term]
id: CHEBI:31885
name: N-acetyl-L-2-aminoadipic acid
def: "An N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent." []
synonym: "N2-Acetyl-L-aminoadipate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-acetamidohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTTGAAZKBNZDCZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61509
is_a: CHEBI:21644

[Term]
id: CHEBI:21674
name: N-aminoacyl-amino acid
is_a: CHEBI:21653

[Term]
id: CHEBI:55399
name: L-aminoacyl-L-amino acid
def: "An N-acyl-amino acid where the acyl component is an L-aminoacyl group with the amino acid component also having L-configuration." []
synonym: "L-aminoacyl-L-amino acids" RELATED [ChEBI:]
is_a: CHEBI:21653

[Term]
id: CHEBI:21666
name: N-adenylyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:17648
name: N-adenylyl-L-phenylalanine
alt_id: CHEBI:21665
alt_id: CHEBI:12587
alt_id: CHEBI:7243
def: "A N-adenylyl-amino acid that has formula C19H23N6O8P." []
synonym: "N-(5'-adenylyl)-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23N6O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXCQKAQOLIIWJO-URQYDQELSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58220
is_a: CHEBI:21666
is_a: CHEBI:25985

[Term]
id: CHEBI:21672
name: N-amidino-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:21689
name: N-carbamoyl-amino acid
synonym: "N-carbamoyl-amino acids" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:21685
name: N-carbamoyl-D-amino acid
is_a: CHEBI:21689

[Term]
id: CHEBI:21686
name: N-carbamoyl-L-amino acid
is_a: CHEBI:21689

[Term]
id: CHEBI:51353
name: N-carbamoyl-L-alpha-amino acid
alt_id: CHEBI:7256
alt_id: CHEBI:12592
synonym: "N-Carbamoyl-L-2-amino acid" RELATED [KEGG COMPOUND:]
synonym: "N-Carbamoyl-L-amino acid" RELATED [KEGG COMPOUND:]
synonym: "N-carbamoyl-L-2-amino acid (a 2-ureido carboxylate)" RELATED [UniProt:]
synonym: "C3H5N2O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21686
relationship: is_conjugate_acid_of CHEBI:58865

[Term]
id: CHEBI:21706
name: N-formimino-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:50759
name: N-formyl amino acid
alt_id: CHEBI:21715
alt_id: CHEBI:7276
synonym: "N-formyl amino acids" RELATED [ChEBI:]
synonym: "N-formyl-amino acids" RELATED [ChEBI:]
synonym: "N-Formyl amino acid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:25359

[Term]
id: CHEBI:25718
name: ornithines
is_a: CHEBI:25359

[Term]
id: CHEBI:21368
name: L-ornithines
is_a: CHEBI:25718

[Term]
id: CHEBI:21806
name: N2,N5-diacyl-L-ornithine
is_a: CHEBI:21368
relationship: is_conjugate_acid_of CHEBI:57722

[Term]
id: CHEBI:16305
name: N(2),N(5)-dibenzoyl-L-ornithine
alt_id: CHEBI:21807
alt_id: CHEBI:7362
alt_id: CHEBI:12629
def: "A N2,N5-diacyl-L-ornithine that has formula C19H20N2O4." []
synonym: "N(2),N(5)-dibenzoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,5-bis(benzoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2,N5-Dibenzoyl-L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "L-Ornithuric acid" RELATED [KEGG COMPOUND:]
synonym: "C19H20N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTRBNFOLBJWRAO-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21806

[Term]
id: CHEBI:21815
name: N2-acyl-L-ornithine
is_a: CHEBI:21368

[Term]
id: CHEBI:16543
name: N(2)-acetyl-L-ornithine
alt_id: CHEBI:21814
alt_id: CHEBI:7368
alt_id: CHEBI:12634
def: "An N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl." []
synonym: "N(2)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-acetamido-5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylornithine" RELATED [KEGG COMPOUND:]
synonym: "N2-Acetyl-L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21815

[Term]
id: CHEBI:27574
name: N(2)-succinyl-L-ornithine
alt_id: CHEBI:45896
alt_id: CHEBI:7375
alt_id: CHEBI:21822
def: "A N2-acyl-L-ornithine that has formula C9H16N2O5." []
synonym: "N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2-Succinyl-L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58514
is_a: CHEBI:21815

[Term]
id: CHEBI:17339
name: N(5)-acyl-L-ornithine
alt_id: CHEBI:21843
alt_id: CHEBI:7393
alt_id: CHEBI:12649
def: "An L-ornithine compound having an acyl substituent at the N(5)-position." []
synonym: "N5-Acyl-L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21368

[Term]
id: CHEBI:44673
name: N(5)-acetyl-L-ornithine
def: "An N(5)-acyl-L-ornithine compound having acetyl as the acyl group." []
synonym: "N(5)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-Acetyl-L-ornithine" EXACT [ChemIDplus:]
synonym: "N(delta)-Acetylornithine" RELATED [ChemIDplus:]
synonym: "N~5~-acetyl-L-ornithine" RELATED [PDBeChem:]
synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRXKAYJJGAAOBP-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17339

[Term]
id: CHEBI:16770
name: N(5)-(L-1-carboxyethyl)-L-ornithine
alt_id: CHEBI:12654
alt_id: CHEBI:7392
alt_id: CHEBI:21841
def: "The N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine." []
synonym: "N(5)-[(1S)-1-carboxyethyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N5-(L-1-Carboxyethyl)-L-ornithine" RELATED [KEGG COMPOUND:]
synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEGCDQUOHKYOQM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21368

[Term]
id: CHEBI:25752
name: oxo-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:19732
name: 2-oxo-amino acid
is_a: CHEBI:25752

[Term]
id: CHEBI:20155
name: 3-oxo-amino acid
is_a: CHEBI:25752

[Term]
id: CHEBI:25838
name: palmitoyl amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:21779
name: N-palmitoyl amino acid
is_a: CHEBI:25838

[Term]
id: CHEBI:21895
name: N6-palmitoyl-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:21779

[Term]
id: CHEBI:21962
name: O-palmitoyl amino acid
is_a: CHEBI:25838

[Term]
id: CHEBI:21982
name: O3-palmitoyl-L-serine
is_a: CHEBI:21962
is_a: CHEBI:26649

[Term]
id: CHEBI:21983
name: O3-palmitoyl-L-threonine
is_a: CHEBI:21962
is_a: CHEBI:26987

[Term]
id: CHEBI:22064
name: S-palmitoyl amino acid
is_a: CHEBI:25838

[Term]
id: CHEBI:25914
name: peptidyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:25926
name: peptidyl-phenylalanine
is_a: CHEBI:25914
is_a: CHEBI:25985

[Term]
id: CHEBI:25929
name: peptidyl-proline
is_a: CHEBI:25914
is_a: CHEBI:26273

[Term]
id: CHEBI:17392
name: peptidylproline (omega=0)
alt_id: CHEBI:25927
alt_id: CHEBI:14770
alt_id: CHEBI:8018
synonym: "peptidyl-proline (omega=0)" RELATED [ChEBI:]
synonym: "peptidylproline (omega=0)" EXACT [UniProt:]
synonym: "Peptidylproline (omega=0)" EXACT [KEGG COMPOUND:]
synonym: "C9H13N3O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]NC(=O)[C@@H]1CCCN1C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25929

[Term]
id: CHEBI:15701
name: peptidylproline (omega=180)
alt_id: CHEBI:25928
alt_id: CHEBI:8019
alt_id: CHEBI:14771
synonym: "peptidyl-proline (omega=180)" RELATED [ChEBI:]
synonym: "Peptidylproline (omega=180)" EXACT [KEGG COMPOUND:]
synonym: "peptidylproline (omega=180)" EXACT [UniProt:]
synonym: "C9H13N3O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]NC(=O)[C@@H]1CCCN1C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25929

[Term]
id: CHEBI:25930
name: peptidyl-serine
is_a: CHEBI:25914
is_a: CHEBI:26649

[Term]
id: CHEBI:25931
name: peptidyl-threonine
is_a: CHEBI:25914
is_a: CHEBI:26987

[Term]
id: CHEBI:25932
name: peptidyl-tryptophan
is_a: CHEBI:25914
is_a: CHEBI:27164

[Term]
id: CHEBI:25933
name: peptidyl-tyrosine
is_a: CHEBI:25914
is_a: CHEBI:27177

[Term]
id: CHEBI:25934
name: peptidyl-valine
is_a: CHEBI:25914
is_a: CHEBI:27267

[Term]
id: CHEBI:25985
name: phenylalanine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:27940
name: 2,5-dihydrophenyl-L-alanine
alt_id: CHEBI:19380
alt_id: CHEBI:935
def: "A phenylalanine derivative that has formula C9H13NO2." []
synonym: "L-2,5-Dihydrophenylalanine" RELATED [ChemIDplus:]
synonym: "3-(cyclohexa-1,4-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-alpha-Amino-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:]
synonym: "L-3-(2,5-Cyclohexadienyl)alanine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Dihydrophenylalanine" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSZMHEMPLAVBQZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25985

[Term]
id: CHEBI:21372
name: L-phenylalanine thiazolecarboxylic acid
is_a: CHEBI:25985
is_a: CHEBI:48652

[Term]
id: CHEBI:7719
name: ochratoxin A
def: "A phenylalanine derivative that has formula C20H18ClNO6." []
synonym: "(-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine" RELATED [ChemIDplus:]
synonym: "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine" RELATED [ChemIDplus:]
synonym: "Ochratoxin A" EXACT [KEGG COMPOUND:]
synonym: "N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine" RELATED [ChemIDplus:]
synonym: "C20H18ClNO6" RELATED FORMULA [ChEBI:]
synonym: "C20H18ClNO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWQKHEORZBHNRI-BMIGLBTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25985

[Term]
id: CHEBI:25816
name: p-N,N-bis(2-chloroethyl)amino-L-phenylalanine
is_a: CHEBI:36683
is_a: CHEBI:25985

[Term]
id: CHEBI:28876
name: melphalan
alt_id: CHEBI:25815
alt_id: CHEBI:6742
def: "A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring." []
synonym: "p-N-Bis(2-chloroethyl)amino-L-phenylalanine" RELATED [ChemIDplus:]
synonym: "L-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine" RELATED [ChemIDplus:]
synonym: "3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine" RELATED [ChemIDplus:]
synonym: "Phenylalanine nitrogen mustard" RELATED [ChemIDplus:]
synonym: "4-(Bis(2-chloroethyl)amino)-L-phenylalanine" RELATED [ChemIDplus:]
synonym: "melphalanum" RELATED INN [ChemIDplus:]
synonym: "p-L-Sarcolysin" RELATED [ChemIDplus:]
synonym: "L-Phenylalanine mustard" RELATED [ChemIDplus:]
synonym: "melphalan" RELATED INN [KEGG DRUG:]
synonym: "L-Sarcolysine" RELATED [ChemIDplus:]
synonym: "3-p-(Di(2-chloroethyl)amino)-phenyl-L-alanine" RELATED [ChemIDplus:]
synonym: "4-[bis(2-chloroethyl)amino]-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Di-(2-chloroethyl)amino-L-phenylalanine" RELATED [ChemIDplus:]
synonym: "L-PAM" RELATED [ChemIDplus:]
synonym: "melfalano" RELATED INN [ChemIDplus:]
synonym: "Phenylalanine mustard" RELATED [ChemIDplus:]
synonym: "p-N,N-bis(2-chloroethyl)amino-L-phenylalanine" RELATED [ChEBI:]
synonym: "p-Bis(beta-chloroethyl)aminophenylalanine" RELATED [ChemIDplus:]
synonym: "C13H18Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25985
is_a: CHEBI:36683
is_a: CHEBI:37598

[Term]
id: CHEBI:25814
name: p-N,N-bis(2-chloroethyl)amino-D-phenylalanine
is_a: CHEBI:36683
is_a: CHEBI:25985

[Term]
id: CHEBI:47056
name: N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl\}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine
is_a: CHEBI:25985
is_a: CHEBI:38830
is_a: CHEBI:26961

[Term]
id: CHEBI:26051
name: phosphoamino acid
synonym: "phosphoamino acids" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:21968
name: O-phosphoamino acid
synonym: "O-phosphoamino acids" RELATED [ChEBI:]
is_a: CHEBI:26051
is_a: CHEBI:37734
is_a: CHEBI:25703

[Term]
id: CHEBI:37525
name: O-phospho-L-threonine
alt_id: CHEBI:21967
alt_id: CHEBI:45955
alt_id: CHEBI:31757
def: "A threonine derivative phosphorylated at the side-chain hydroxy function." []
synonym: "Phosphothreonine" RELATED [ChemIDplus:]
synonym: "Threoninium dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "O-phospho-L-threonine" EXACT [ChEBI:]
synonym: "threonine phosphate ester" RELATED [ChEBI:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate" RELATED [ChEBI:]
synonym: "O-phosphono-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3-phosphothreonine" RELATED [ChEBI:]
synonym: "O-phosphono-L-threonine" RELATED [PDBeChem:]
synonym: "L-Threonine O-3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "L-Threonine phosphate" RELATED [KEGG COMPOUND:]
synonym: "C4H10NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USRGIUJOYOXOQJ-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58675
is_a: CHEBI:21968
is_a: CHEBI:26987

[Term]
id: CHEBI:18209
name: CoM-S-S-CoB
alt_id: CHEBI:14012
alt_id: CHEBI:13299
alt_id: CHEBI:45485
alt_id: CHEBI:12619
alt_id: CHEBI:3809
alt_id: CHEBI:23353
def: "A S-substituted coenzyme M that has formula C13H24NO10PS3." []
synonym: "O-phosphono-N-{7-[(2-sulfoethyl)disulfanyl]heptanoyl}-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE" RELATED [PDBeChem:]
synonym: "Coenzyme M-HTP heterodisulfide" RELATED [KEGG COMPOUND:]
synonym: "CoM-S-S-CoB" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide" RELATED [KEGG COMPOUND:]
synonym: "N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine" RELATED [KEGG COMPOUND:]
synonym: "C13H24NO10PS3" RELATED FORMULA [PDBeChem:]
synonym: "C13H26NO10PS3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBGQLHXSMIBYLN-PWSUYJOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:58411
is_a: CHEBI:23356

[Term]
id: CHEBI:37712
name: O-phosphoserine
alt_id: CHEBI:13037
alt_id: CHEBI:26084
def: "A O-phosphoamino acid that has formula C3H8NO6P." []
synonym: "O-phosphonoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:]
synonym: "DL-serine dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "phosphoserine" RELATED [ChemIDplus:]
synonym: "DL-serine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:]
synonym: "C3H8NO6P" RELATED FORMULA [ChEBI:]
synonym: "NC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:21968

[Term]
id: CHEBI:15811
name: O-phospho-L-serine
alt_id: CHEBI:7692
alt_id: CHEBI:12718
alt_id: CHEBI:21966
def: "The L-enantiomer of O-phosphoserine." []
synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phosphoserine" RELATED [ChemIDplus:]
synonym: "phosphoserine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:]
synonym: "dexfosfoserine" RELATED INN [ChemIDplus:]
synonym: "(+)-L-serine dihydrogen phosphate (ester)" RELATED [ChemIDplus:]
synonym: "L-O-Phosphoserine" RELATED [KEGG COMPOUND:]
synonym: "O-Phospho-L-serine" EXACT [KEGG COMPOUND:]
synonym: "3-Phosphoserine" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" RELATED [ChEBI:]
synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57524
is_a: CHEBI:37712

[Term]
id: CHEBI:37713
name: O-phospho-D-serine
alt_id: CHEBI:4218
alt_id: CHEBI:21964
def: "The D-enantiomer of O-phosphoserine." []
synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:]
synonym: "D-O-Phosphoserine" RELATED [KEGG COMPOUND:]
synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58680
is_a: CHEBI:37712

[Term]
id: CHEBI:25072
name: lombricine
is_a: CHEBI:24436
is_a: CHEBI:26649
is_a: CHEBI:21968

[Term]
id: CHEBI:16585
name: L-lombricine
alt_id: CHEBI:14526
alt_id: CHEBI:25071
alt_id: CHEBI:6516
def: "A lombricine that has formula C6H15N4O6P." []
synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lombricine" RELATED [KEGG COMPOUND:]
synonym: "L-Lombricine" EXACT [KEGG COMPOUND:]
synonym: "L-Serine, 2-((aminoiminomethyl)amino)ethyl hydrogen phosphate (ester)" RELATED [ChemIDplus:]
synonym: "O(3)-([2-guanidinoethoxy]phosphono)-L-serine" RELATED [IUBMB:]
synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSDBGCKBBJVPNC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25072

[Term]
id: CHEBI:18039
name: N-phospho-L-lombricine
alt_id: CHEBI:12613
alt_id: CHEBI:21781
def: "A phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine." []
synonym: "N-Phosphoryllombricine" RELATED [ChemIDplus:]
synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Phospho-L-lombricine" EXACT [KEGG COMPOUND:]
synonym: "N-Phospholombricine" RELATED [KEGG COMPOUND:]
synonym: "N-phosphonolombricine" RELATED [ChEBI:]
synonym: "N-Phosphoryl lombricine" RELATED [ChEBI:]
synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOYUHKALUMVCHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:58356

[Term]
id: CHEBI:32969
name: D-lombricine
def: "A lombricine that has formula C6H15N4O6P." []
synonym: "D-Lombricine" EXACT [KEGG COMPOUND:]
synonym: "O(3)-([2-guanidinoethoxy]phosphono)-D-serine" RELATED [ChEBI:]
synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSDBGCKBBJVPNC-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25072

[Term]
id: CHEBI:35265
name: N-phospho-D-lombricine
alt_id: CHEBI:7333
alt_id: CHEBI:33021
def: "A phosphoramide that has formula C6H16N4O9P2." []
synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Phospho-D-lombricine" EXACT [KEGG COMPOUND:]
synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOYUHKALUMVCHB-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102

[Term]
id: CHEBI:15916
name: serine phosphoethanolamine
alt_id: CHEBI:15082
alt_id: CHEBI:9117
def: "The O-phosphoethanolamine derivative of serine." []
synonym: "Serine ethanolamine phosphate" RELATED [ChemIDplus:]
synonym: "O-[(2-aminoethoxy)hydroxyphosphinyl]serine" RELATED [ChEBI:]
synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Serine phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
is_a: CHEBI:26649
is_a: CHEBI:21968

[Term]
id: CHEBI:16542
name: L-serine phosphoethanolamine
alt_id: CHEBI:21391
alt_id: CHEBI:13169
alt_id: CHEBI:6303
def: "The L-enantiomer of serine phosphoethanolamine." []
synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine" RELATED [IUPAC:]
synonym: "L-serine 3-(2-aminoethyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Serine phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "L-Serine-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15916

[Term]
id: CHEBI:18336
name: 4-(phosphonooxy)-L-threonine
alt_id: CHEBI:21963
alt_id: CHEBI:7690
alt_id: CHEBI:11945
def: "A O-phosphoamino acid that has formula C4H10NO7P." []
synonym: "4-(phosphonooxy)-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phospho-4-hydroxy-L-threonine" RELATED [ChEBI:]
synonym: "4-(phosphonooxy)-L-threonine" EXACT [ChEBI:]
synonym: "4-(Phosphonooxy)-L-threonine" EXACT [KEGG COMPOUND:]
synonym: "O-Phospho-4-hydroxy-L-threonine" RELATED [KEGG COMPOUND:]
synonym: "4-(Phosphonooxy)-threonine" RELATED [KEGG COMPOUND:]
synonym: "C4H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "C4H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKHAKIJOKDGEII-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21968
relationship: is_conjugate_acid_of CHEBI:58452
is_a: CHEBI:26987

[Term]
id: CHEBI:16752
name: erythro-5-phosphonooxy-L-lysine
alt_id: CHEBI:12163
alt_id: CHEBI:2122
alt_id: CHEBI:20627
def: "The 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry." []
synonym: "(5R)-5-phosphonooxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-2,6-diamino-5-(phosphonooxy)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Phosphonooxy-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C6H15N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLPXLNNUXMDSPG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21968
relationship: is_conjugate_acid_of CHEBI:57882
is_a: CHEBI:25095

[Term]
id: CHEBI:21977
name: O-(N-acetylglucosamine-1-phosphoryl)-L-serine
def: "An N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine." []
synonym: "2-(acetylamino)-1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "O(3)-L-serine 2-(acetylamino)-2-deoxy-D-glucopyranose 1-phosphodiester" RELATED [ChEBI:]
synonym: "O(3)-(N-acetylglucosamine-1-phosphoryl)-L-serine" RELATED [ChEBI:]
synonym: "C11H21N2O11P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEYDPVTWAXBSRT-LUWBGTNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:21635
is_a: CHEBI:21968

[Term]
id: CHEBI:21929
name: O-(sn-glycero-1-phosphoryl)-L-serine
is_a: CHEBI:26649
is_a: CHEBI:37528
is_a: CHEBI:21968

[Term]
id: CHEBI:36951
name: aminoacyl phosphate
synonym: "aminoacyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26051
is_a: CHEBI:25703

[Term]
id: CHEBI:21314
name: glutamyl phosphate
synonym: "glutamyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:36951

[Term]
id: CHEBI:50163
name: alpha-glutamyl phosphate
def: "A glutamyl phosphate that has formula C5H10NO7P." []
synonym: "4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21314

[Term]
id: CHEBI:28296
name: L-alpha-glutamyl phosphate
alt_id: CHEBI:12335
alt_id: CHEBI:21310
alt_id: CHEBI:6229
def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." []
synonym: "(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "L-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "L-Glutamyl 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50163
relationship: is_conjugate_acid_of CHEBI:58560

[Term]
id: CHEBI:28459
name: D-alpha-glutamyl phosphate
alt_id: CHEBI:22397
alt_id: CHEBI:10254
def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." []
synonym: "D-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "alpha-D-Glutamyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50163

[Term]
id: CHEBI:50164
name: gamma-glutamyl phosphate
def: "A glutamyl phosphate that has formula C5H10NO7P." []
synonym: "5-oxo-5-(phosphonooxy)norvaline" RELATED [IUPAC:]
synonym: "gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21314

[Term]
id: CHEBI:17798
name: L-gamma-glutamyl phosphate
alt_id: CHEBI:6230
alt_id: CHEBI:21312
alt_id: CHEBI:13113
alt_id: CHEBI:13108
def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." []
synonym: "L-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [IUPAC:]
synonym: "(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "L-glutam-5-yl phosphate" RELATED [IUPAC:]
synonym: "L-Glutamate 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "L-Glutamyl 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50164
relationship: is_conjugate_acid_of CHEBI:58274

[Term]
id: CHEBI:50166
name: D-gamma-glutamyl phosphate
alt_id: CHEBI:50165
alt_id: CHEBI:45317
def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." []
synonym: "D-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-5-(phosphonooxy)-D-norvaline" RELATED [IUPAC:]
synonym: "(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:]
synonym: "GAMMA-GLUTAMYL PHOSPHATE" RELATED [PDBeChem:]
synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50164

[Term]
id: CHEBI:15338
name: alanyl poly(glycerol phosphate)s
alt_id: CHEBI:2541
alt_id: CHEBI:13750
alt_id: CHEBI:22282
def: "A poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit." []
synonym: "Alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:]
synonym: "alanyl-poly(glycerolphosphate)" RELATED [UniProt:]
synonym: "H2O(C6H12NO6P)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPCGABBYVSDYMQ-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15943
is_a: CHEBI:36951
relationship: is_conjugate_acid_of CHEBI:60100

[Term]
id: CHEBI:15798
name: D-alanyl-L-alanyl poly(glycerol phosphate)
alt_id: CHEBI:12901
alt_id: CHEBI:4089
alt_id: CHEBI:20895
def: "A poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit." []
synonym: "D-Alanyl-alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:]
synonym: "H2O(C9H17N2O7P)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOLRFGHAQSWKGO-QYNIQEEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57517
is_a: CHEBI:15338

[Term]
id: CHEBI:26273
name: proline derivative
def: "A modified proline having either D- or L-configuration." []
synonym: "proline derivatives" RELATED [ChEBI:]
is_a: CHEBI:25359
is_a: CHEBI:38260

[Term]
id: CHEBI:28004
name: linatine
alt_id: CHEBI:25044
alt_id: CHEBI:6471
def: "A pyrrolidinemonocarboxylic acid that has formula C10H17N3O5." []
synonym: "N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine" RELATED [ChemIDplus:]
synonym: "N(5)-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Linatine" EXACT [KEGG COMPOUND:]
synonym: "N-(gamma-L-Glutamyl)amino-D-proline" RELATED [KEGG COMPOUND:]
synonym: "C10H17N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWWHDNLMGLRNRN-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46701
is_a: CHEBI:35363
is_a: CHEBI:26273

[Term]
id: CHEBI:41016
name: 3-methyl-5-sulfopyrrolidine-2-carboxylic acid
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46782

[Term]
id: CHEBI:41065
name: 5-(hydroxymethylamino)-3-methylpyrrolidine-2-carboxylic acid
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46769

[Term]
id: CHEBI:46486
name: (3R,5R)-5-amino-3-methyl-D-proline
def: "An aminopyrrolidine that has formula C6H12N2O2." []
synonym: "(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "(3R,5R)-5-amino-3-methyl-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C6H12N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H]1C[C@H](N)N[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZELPFFKOULVLMW-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46769

[Term]
id: CHEBI:41101
name: 5-hydroxyamino-3-methylpyrrolidine-2-carboxylic acid
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46769

[Term]
id: CHEBI:41989
name: \{(2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dienyl]pyrrolidin-3-yl\}acetic acid
is_a: CHEBI:27093
is_a: CHEBI:46701
is_a: CHEBI:26273

[Term]
id: CHEBI:45757
name: (5S)-5-(carboxymethyl)-L-proline
def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO4." []
synonym: "(2S,5S)-5-CARBOXYMETHYLPROLINE" RELATED [PDBeChem:]
synonym: "C7H11NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIZWYFXJOOUDNV-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46701
is_a: CHEBI:26273
is_a: CHEBI:35692

[Term]
id: CHEBI:31746
name: kainic acid
synonym: "Kainic acid" EXACT [KEGG COMPOUND:]
synonym: "kainic acid" RELATED INN [ChemIDplus:]
synonym: "Digensaeure" RELATED [ChEBI:]
synonym: "alpha-Kainic acid" RELATED [KEGG COMPOUND:]
synonym: "acido kainico" RELATED INN [ChemIDplus:]
synonym: "acidum kainicum" RELATED INN [ChemIDplus:]
synonym: "Digenin" RELATED [ChemIDplus:]
synonym: "digenic acid" RELATED [ChemIDplus:]
synonym: "Helminal" RELATED [ChemIDplus:]
synonym: "L-alpha-kainic acid" RELATED [ChemIDplus:]
synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:]
synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide kainique" RELATED INN [ChemIDplus:]
synonym: "Kainsaeure" RELATED [ChEBI:]
synonym: "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLSMHEGGTFMBBZ-OOZYFLPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26273
is_a: CHEBI:46701

[Term]
id: CHEBI:43562
name: dihydrokainic acid
def: "A dicarboxylic acid that has formula C19H17NO4." []
synonym: "(2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid" RELATED [IUPAC:]
synonym: "(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:]
synonym: "(3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H17NO4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQPDCKOQOOQUSC-OOZYFLPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:5163
name: fosinopril
alt_id: CHEBI:159901
alt_id: CHEBI:288733
def: "A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." []
synonym: "(2S,4S)-4-cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:]
synonym: "Fosinopril" EXACT [KEGG COMPOUND:]
synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "fosinopril" RELATED INN [ChemIDplus:]
synonym: "(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid" RELATED [DrugBank:]
synonym: "(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "C30H46NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26043
is_a: CHEBI:26273
relationship: is_conjugate_acid_of CHEBI:59125

[Term]
id: CHEBI:116962
name: fosinoprilat
synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOIWWYDXDVSWAZ-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26273
is_a: CHEBI:26044

[Term]
id: CHEBI:26629
name: selenoamino acid
is_a: CHEBI:25359
is_a: CHEBI:25712

[Term]
id: CHEBI:26632
name: selenocysteines
is_a: CHEBI:26629

[Term]
id: CHEBI:27790
name: Se-Propenylselenocysteine se-oxide
alt_id: CHEBI:9070
alt_id: CHEBI:22079
is_a: CHEBI:26632

[Term]
id: CHEBI:28454
name: Selenocysteine selenate
alt_id: CHEBI:26631
alt_id: CHEBI:9094
is_a: CHEBI:26632

[Term]
id: CHEBI:27461
name: Selenohomocystine
alt_id: CHEBI:9097
alt_id: CHEBI:26637
is_a: CHEBI:26629

[Term]
id: CHEBI:26649
name: serine derivative
def: "A modified serine having either D- or L-configuration." []
synonym: "serine derivatives" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:28187
name: 2-Hydroxymethylserine
alt_id: CHEBI:1166
alt_id: CHEBI:19651
is_a: CHEBI:26649

[Term]
id: CHEBI:28634
name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine
alt_id: CHEBI:1218
alt_id: CHEBI:19423
is_a: CHEBI:26649

[Term]
id: CHEBI:28612
name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide
alt_id: CHEBI:19424
alt_id: CHEBI:1219
is_a: CHEBI:26649

[Term]
id: CHEBI:23503
name: cycloserines
is_a: CHEBI:26649

[Term]
id: CHEBI:27792
name: DL-Cycloserine
alt_id: CHEBI:21122
alt_id: CHEBI:4288
is_a: CHEBI:23503

[Term]
id: CHEBI:16981
name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine
alt_id: CHEBI:20967
alt_id: CHEBI:4146
alt_id: CHEBI:12944
def: "A derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen." []
synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-aminopropanoic acid" RELATED [IUPAC:]
synonym: "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" RELATED [KEGG COMPOUND:]
synonym: "C17H30N2O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDMCWZFLLGVIID-SXPRBRBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649

[Term]
id: CHEBI:15829
name: L-serine O-sulfate
alt_id: CHEBI:6302
alt_id: CHEBI:21388
alt_id: CHEBI:13168
def: "The O-sulfo derivative of L-serine." []
synonym: "Serine O-sulfate" RELATED [ChemIDplus:]
synonym: "L-serine O-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-sulfonato-L-serine" RELATED [IUPAC:]
synonym: "L-Serine O-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFZGUGJDVUUGLK-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37862
relationship: is_conjugate_acid_of CHEBI:57531
is_a: CHEBI:26649

[Term]
id: CHEBI:21390
name: L-serine thiazolecarboxylic acid
is_a: CHEBI:26649
is_a: CHEBI:48652

[Term]
id: CHEBI:16795
name: L-threo-3-phenylserine
alt_id: CHEBI:13067
alt_id: CHEBI:21401
alt_id: CHEBI:6336
def: "A 3-phenyl derivative of serine having L-threo-stereochemistry." []
synonym: "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threo-beta-phenylserine" RELATED [ChEBI:]
synonym: "(betaS)-beta-hydroxy-L-phenylalanine" RELATED [JCBN:]
synonym: "L-threo-3-Phenylserine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHVGNTVUSQUXPS-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649

[Term]
id: CHEBI:17455
name: N-(2,3-dihydroxybenzoyl)-L-serine
alt_id: CHEBI:7084
alt_id: CHEBI:21467
alt_id: CHEBI:12428
def: "A serine derivative that has formula C10H11NO6." []
synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,3-Dihydroxybenzoyl)-L-serine" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydroxy-N-benzoyl-L-serine" RELATED [KEGG COMPOUND:]
synonym: "C10H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58154
is_a: CHEBI:26649

[Term]
id: CHEBI:21788
name: N-seryl-glycosylsphingolipidinositolethanolamine
is_a: CHEBI:26649

[Term]
id: CHEBI:21924
name: O-(ADP-ribosyl)-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:21925
name: O-(phospho-5'-DNA)-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:21927
name: O-(phospho-5'-RNA)-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:15970
name: O-carbamoyl-L-serine
alt_id: CHEBI:21950
alt_id: CHEBI:12689
alt_id: CHEBI:7677
def: "The O-carbamoyl derivative of L-serine." []
synonym: "O-carbamoyl-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(carbamoyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Carbamoyl-L-serine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYFVWSDZEBSNKM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649

[Term]
id: CHEBI:21979
name: O(3)-(phosphoribosyl dephospho-CoA)-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:21980
name: O3-D-glucuronyl-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:21981
name: O3-octanoyl-L-serine
is_a: CHEBI:26649

[Term]
id: CHEBI:17711
name: nocardicin A
alt_id: CHEBI:25570
alt_id: CHEBI:7604
alt_id: CHEBI:14662
def: "A nocardicin that has formula C23H24N4O9." []
synonym: "O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nocardicin A" EXACT [KEGG COMPOUND:]
synonym: "C23H24N4O9" RELATED FORMULA [ChEBI:]
synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-UPSUJEDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26649
relationship: is_conjugate_acid_of CHEBI:58244
is_a: CHEBI:25572

[Term]
id: CHEBI:16483
name: isonocardicin A
alt_id: CHEBI:14470
alt_id: CHEBI:6033
alt_id: CHEBI:24904
def: "A nocardicin that has formula C23H24N4O9." []
synonym: "O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isonocardicin A" EXACT [KEGG COMPOUND:]
synonym: "C23H24N4O9" RELATED FORMULA [ChEBI:]
synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-SWEPBHGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26649
relationship: is_conjugate_acid_of CHEBI:57788
is_a: CHEBI:25572

[Term]
id: CHEBI:21393
name: L-seryl-5-imidazolinone glycine
is_a: CHEBI:26649

[Term]
id: CHEBI:61645
name: L-seryl-AMP
def: "A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine." []
synonym: "5'-O-[(L-seryloxy)(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(L-seryl)adenylate" RELATED [ChEBI:]
synonym: "5'-O-[{[(2S)-2-amino-3-hydroxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine" RELATED [IUPAC:]
synonym: "L-seryl-amp" EXACT [ChemIDplus:]
synonym: "5'-adenylic acid L-serine anhydride" RELATED [ChEBI:]
synonym: "L-seryl-adenosine monophosphate" RELATED [ChemIDplus:]
synonym: "C13H19N6O9P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVSYURUCZPPUQD-MACXSXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:61231

[Term]
id: CHEBI:62013
name: glycerol 1-phosphoserine
def: "A serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function." []
synonym: "O-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycero-1-phosphoserine" RELATED [ChEBI:]
synonym: "Glycerophosphoserine" RELATED [ChemIDplus:]
synonym: "L-Serine 2,3-dihydroxypropyl hydrogen phosphate" RELATED [ChemIDplus:]
synonym: "L-serine 1-phosphoglycerol" RELATED [ChEBI:]
synonym: "1-glycerophosphoserine" RELATED [ChEBI:]
synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWZWYGMENQVNFU-AKGZTFGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55491
is_a: CHEBI:26649
relationship: is_conjugate_acid_of CHEBI:61931

[Term]
id: CHEBI:62464
name: O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine
def: "A serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen." []
synonym: "beta-D-galactosyl-3-(N-acetyl-alpha-D-galactosaminyl)-L-serine" RELATED [ChEBI:]
synonym: "(2S)-3-{[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-alpha-D-GalpNAc-O-Ser" RELATED [ChEBI:]
synonym: "3-O-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl)-L-serine" RELATED [ChEBI:]
synonym: "(2S)-3-{[2-(acetylamino)-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid" RELATED [IUPAC:]
synonym: "O-[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]-L-serine" RELATED [ChEBI:]
synonym: "beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser" RELATED [ChEBI:]
synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDMCWZFLLGVIID-ULCOMTOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26649

[Term]
id: CHEBI:26987
name: threonine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:28890
name: coenzyme B
alt_id: CHEBI:21474
alt_id: CHEBI:46031
alt_id: CHEBI:23350
alt_id: CHEBI:14009
alt_id: CHEBI:12534
alt_id: CHEBI:12434
alt_id: CHEBI:7093
def: "A threonine derivative that has formula C11H22NO7PS." []
synonym: "N-(7-sulfanylheptanoyl)-3-phospho-L-threonine" RELATED [IUBMB:]
synonym: "7-mercaptoheptanoylthreonine phosphate" RELATED [ChemIDplus:]
synonym: "(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid" RELATED [ChEBI:]
synonym: "(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid" RELATED [IUPAC:]
synonym: "N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine" RELATED [IUBMB:]
synonym: "7-thioheptanoyl-threonine O-phosphate" RELATED [ChemIDplus:]
synonym: "N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate" RELATED [IUBMB:]
synonym: "N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MHTP" RELATED [ChemIDplus:]
synonym: "7-mercaptoheptanoyl-O-phospho-L-threonine" RELATED [ChemIDplus:]
synonym: "CoB" RELATED [UniProt:]
synonym: "N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Coenzyme B" EXACT [KEGG COMPOUND:]
synonym: "N-(7-Mercaptoheptanoyl)threonine O3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "HTP" RELATED [KEGG COMPOUND:]
synonym: "C11H22NO7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBJSVEVEEGOEBZ-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58596
is_a: CHEBI:26987

[Term]
id: CHEBI:21928
name: O-(5'-adenylyl)-L-threonine
is_a: CHEBI:26987
is_a: CHEBI:48116

[Term]
id: CHEBI:45796
name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]carbamoyl\}threonine
is_a: CHEBI:48116
is_a: CHEBI:26987

[Term]
id: CHEBI:40643
name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl\}threonine
is_a: CHEBI:26987
is_a: CHEBI:48116

[Term]
id: CHEBI:59415
name: L-Thr-6-alpha-D-GalpA-3-OAc-(1->3)-beta-D-Gal-NAc
def: "An important, threonine-containing epitope of the Proteus penneri O-specific polysaccharide." []
synonym: "3-O-acetyl-6-deoxy-6-threonino-alpha-D-galactopyranuronosyl-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Thr-6-alpha-D-GalA-3-OAc-(1->3)-beta-D-Gal-NAc" RELATED [ChEBI:]
synonym: "C20H32N2O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPMQJSYGGULWOU-MDGYNGSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:26987

[Term]
id: CHEBI:27164
name: tryptophan derivative
def: "A modified tryptophan having either D- or L-configuration." []
synonym: "tryptophan derivatives" RELATED [ChEBI:]
synonym: "tryptophan derivatives" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:19232
name: 2'-alpha-mannosyl-L-tryptophan
is_a: CHEBI:27164

[Term]
id: CHEBI:17619
name: 4-(3-methylbut-2-enyl)-L-tryptophan
alt_id: CHEBI:11933
alt_id: CHEBI:20288
alt_id: CHEBI:1766
def: "A tryptophan derivative that has formula C16H20N2O2." []
synonym: "4-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(3-methylbut-2-enyl)-L-tryptophan" EXACT [ChEBI:]
synonym: "4-(3-Methylbut-2-enyl)-L-tryptophan" EXACT [KEGG COMPOUND:]
synonym: "C16H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZSPRSJAOSKAAT-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:28473
name: Dimethylallyltryptophan
alt_id: CHEBI:4617
alt_id: CHEBI:23804
is_a: CHEBI:27164

[Term]
id: CHEBI:21823
name: N2-succinyl-L-tryptophan
is_a: CHEBI:27164

[Term]
id: CHEBI:21926
name: O-(phospho-5'-DNA)-L-threonine
is_a: CHEBI:27164

[Term]
id: CHEBI:35304
name: (2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan
def: "A tryptophan derivative that has formula C21H28N2O2." []
synonym: "3'-geranyl-2',N2-cyclotryptophan" RELATED [UniProt:]
synonym: "3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [RESID:]
synonym: "(2S,3aR,8aS)-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b15-11+/t18-,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHTZDVPVGDDBTM-SQSKXRONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:47994
name: L-tryptophan derivative
synonym: "L-tryptophan derivative" EXACT [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:47995
name: hydroxy-L-tryptophan
is_a: CHEBI:47994

[Term]
id: CHEBI:47992
name: N-hydroxy-L-tryptophan
def: "A hydroxy-L-tryptophan that has formula C11H12N2O3." []
synonym: "N-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNBGTYVVHKDDFM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47995
relationship: is_conjugate_acid_of CHEBI:58728

[Term]
id: CHEBI:47996
name: dihydroxy-L-tryptophan
is_a: CHEBI:47994

[Term]
id: CHEBI:42165
name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}-L-tryptophan
is_a: CHEBI:47994
is_a: CHEBI:26151
is_a: CHEBI:35358

[Term]
id: CHEBI:47997
name: D-tryptophan derivative
synonym: "D-tryptophan derivative" EXACT [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:15874
name: N(2)-malonyl-D-tryptophan
alt_id: CHEBI:12636
alt_id: CHEBI:7371
alt_id: CHEBI:21817
def: "A D-tryptophan derivative that has formula C14H14N2O5." []
synonym: "(2R)-2-[(carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(carboxyacetyl)-D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2-Malonyl-D-tryptophan" RELATED [KEGG COMPOUND:]
synonym: "C14H14N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVEAWSPZRGBTSS-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47997
relationship: is_conjugate_acid_of CHEBI:57549

[Term]
id: CHEBI:52524
name: 5-methyltryptophan
def: "A tryptophan derivative that has formula C12H14N2O2." []
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:52446
name: 5-methyl-DL-tryptophan
synonym: "5-methyltryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-5-methyltryptophan" RELATED [ChemIDplus:]
synonym: "5-MT" RELATED [SUBMITTER:]
synonym: "(+-)-5-methyltryptophan" RELATED [ChEBI:]
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52524

[Term]
id: CHEBI:52525
name: 5-methyl-D-tryptophan
def: "A 5-methyltryptophan that has formula C12H14N2O2." []
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2[nH]cc(C[C@@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52524

[Term]
id: CHEBI:52527
name: 5-methyl-L-tryptophan
def: "A 5-methyltryptophan that has formula C12H14N2O2." []
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52524

[Term]
id: CHEBI:52950
name: (2S,3R)-3-farnesyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan
def: "A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position." []
synonym: "3'-farnesyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [SUBMITTER:]
synonym: "(2S,3aR,8aS)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-farnesyl-2',N2-cyclotryptophan" RELATED [SUBMITTER:]
synonym: "C26H36N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H36N2O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-17-23(24(29)30)28-25(26)27-22-14-6-5-13-21(22)26/h5-6,9,11,13-15,23,25,27-28H,7-8,10,12,16-17H2,1-4H3,(H,29,30)/b19-11+,20-15+/t23-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDIMKTSDCHCEQN-HIXCIXFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:55354
name: 7-chlorotryptophan
def: "A tryptophan derivative having a chloro substituent at the 7-position." []
synonym: "7-chloro-DL-tryptophan" RELATED [ChemIDplus:]
synonym: "7-chlorotryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27164

[Term]
id: CHEBI:27267
name: valine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:18490
name: (-)-jasmonyl-(S)-valine
is_a: CHEBI:27267
is_a: CHEBI:24936

[Term]
id: CHEBI:28496
name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
alt_id: CHEBI:10536
alt_id: CHEBI:40570
alt_id: CHEBI:23603
alt_id: CHEBI:12540
alt_id: CHEBI:12538
def: "A tripeptoid arising from cleavage of both rings of a penicillin derivative." []
synonym: "(alpha-Aminoadipyl)-cys-val" RELATED [ChemIDplus:]
synonym: "5-(2-Aminoad)-cys-val" RELATED [ChemIDplus:]
synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AADCV" RELATED [ChemIDplus:]
synonym: "L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE" RELATED [ChEBI:]
synonym: "delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:]
synonym: "ACV" RELATED [KEGG COMPOUND:]
synonym: "N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:]
synonym: "L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:]
synonym: "delta(L-2-aminoadipyl)-L-cysteinyl-D-valine" RELATED [ChEBI:]
synonym: "C14H25N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58572
is_a: CHEBI:27267

[Term]
id: CHEBI:21785
name: N-pyruvic acid 2-iminyl-L-valine
is_a: CHEBI:27267

[Term]
id: CHEBI:42367
name: ethyl (2E,4S)-4-[((2R)-2-\{[N-(tert-butoxycarbonyl)-L-valyl]amino\}-2-phenylethanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
is_a: CHEBI:38275
is_a: CHEBI:27267
is_a: CHEBI:33308

[Term]
id: CHEBI:43833
name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-valine
is_a: CHEBI:27267
is_a: CHEBI:38670

[Term]
id: CHEBI:40251
name: N-\{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl\}-N(2)-carbamoyl-L-valinamide
is_a: CHEBI:24436
is_a: CHEBI:38418
is_a: CHEBI:27267

[Term]
id: CHEBI:45409
name: ritonavir
is_a: CHEBI:38418
is_a: CHEBI:27267

[Term]
id: CHEBI:60824
name: 1-(L-norvalin-5-yl)pyrraline
def: "A pyrrole formed via Maillard reaction of L-ornithine with glucose." []
synonym: "epsilon-L-ornithyl pyrraline" RELATED [ChEBI:]
synonym: "5-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-L-norlysyl pyrraline" RELATED [ChEBI:]
synonym: "C11H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O4/c12-10(11(16)17)2-1-5-13-8(6-14)3-4-9(13)7-15/h3-4,6,10,15H,1-2,5,7,12H2,(H,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTUGCGABRJMXQS-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:26455
is_a: CHEBI:27267

[Term]
id: CHEBI:48116
name: nucleotide-amino acid
alt_id: CHEBI:37745
def: "A modified amino acid that is any conjugate between a nucleotide and an amino acid." []
synonym: "nucleotide-(amino acid)s" RELATED [ChEBI:]
synonym: "nucleotide-amino acids" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:25359

[Term]
id: CHEBI:60869
name: (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine
def: "An organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group." []
synonym: "(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine" EXACT [SUBMITTER:]
synonym: "5'-O-[(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N8O9P" RELATED FORMULA [ChEBI:]
synonym: "NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBRVFFLBHDTTIM-AYDCQREWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37773
is_a: CHEBI:48116

[Term]
id: CHEBI:21868
name: N(6)-(5'-adenylyl)-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:48116

[Term]
id: CHEBI:21869
name: N(6)-(5'-guanylyl)-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:48116

[Term]
id: CHEBI:21988
name: O(4')-(5'-adenylyl)-L-tyrosine
is_a: CHEBI:48116

[Term]
id: CHEBI:21989
name: O(4')-(5'-uridylyl)-L-tyrosine
is_a: CHEBI:48116

[Term]
id: CHEBI:46668
name: amino acid ester
synonym: "amino acid esters" RELATED [ChEBI:]
synonym: "amino acid ester" EXACT [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:25359

[Term]
id: CHEBI:8024
name: perindopril
def: "An amino acid ester that has formula C19H32N2O5." []
synonym: "ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C19H32N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668

[Term]
id: CHEBI:8025
name: perindopril erbumine
def: "An addition compound that has formula C19H32N2O5.C4H11N." []
synonym: "(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)" RELATED [ChemIDplus:]
synonym: "(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perindopril erbumine" EXACT [KEGG COMPOUND:]
synonym: "(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)" RELATED [ChEBI:]
synonym: "Aceon" RELATED BRAND_NAME [DrugBank:]
synonym: "C19H32N2O5.C4H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)N.[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYNMDWMQHSMDDE-MHXJNQAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35504

[Term]
id: CHEBI:6790
name: metalaxyl
def: "Methyl DL-alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops." []
synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-metalaxyl" RELATED [ChemIDplus:]
synonym: "methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate" RELATED [ChemIDplus:]
synonym: "D,L-N-(2,6-dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle" RELATED [ChemIDplus:]
synonym: "Metalaxyl" EXACT [KEGG COMPOUND:]
synonym: "methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate" RELATED [NIST Chemistry WebBook:]
synonym: "rac-metalaxyl" RELATED [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester" RELATED [ChemIDplus:]
synonym: "C15H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46668
is_a: CHEBI:33256

[Term]
id: CHEBI:60607
name: metalaxyl-M
def: "The more active, R-enantiomer of metalaxyl." []
synonym: "methyl (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" RELATED [ChEBI:]
synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (R)-2-{[(2,6-dimethylphenyl)methoxyacetyl]amino} propionate" RELATED [ChEBI:]
synonym: "mefenoxam" RELATED [ChemIDplus:]
synonym: "(R)-N-(2,6-dimethylphenyl)-N-(methoxyacetylamino)propionic acid methyl ester" RELATED [ChEBI:]
synonym: "(R)-metalaxyl" RELATED [ChEBI:]
synonym: "methyl N-(methoxyacetyl)-N-(2,6-xylyl)-D-alaninate" RELATED [ChemIDplus:]
synonym: "R-metalaxyl" RELATED [ChEBI:]
synonym: "(-)-metalaxyl" RELATED [ChemIDplus:]
synonym: "C15H21NO4" RELATED FORMULA [ChEBI:]
synonym: "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQEIXNIJLIKNTD-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6790

[Term]
id: CHEBI:309594
name: oxybuprocaine
def: "An ester-based local anaesthetic (ester \"caine\") in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond." []
synonym: "4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid" RELATED [ChemIDplus:]
synonym: "BENOXINATE" RELATED [ChEMBL:]
synonym: "oxibuprocaina" RELATED INN [ChemIDplus:]
synonym: "oxybuprocaine" RELATED INN [ChemIDplus:]
synonym: "Benoxil" RELATED [ChemIDplus:]
synonym: "Butoxyaminobenzoyldiethylaminoethanol" RELATED [ChemIDplus:]
synonym: "Oxybucaine" RELATED [ChemIDplus:]
synonym: "4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester" RELATED [ChEMBL:]
synonym: "4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester" RELATED [ChemIDplus:]
synonym: "Oxyriprocaine" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benoxinate" RELATED [DrugBank:]
synonym: "oxybuprocainum" RELATED INN [ChemIDplus:]
synonym: "C17H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMHHMUWAYWTMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054
is_a: CHEBI:50996
is_a: CHEBI:48975
is_a: CHEBI:46668

[Term]
id: CHEBI:47003
name: leucine derivative
def: "Any compound obtained from leucine." []
is_a: CHEBI:25359

[Term]
id: CHEBI:47417
name: N(2)-carbamimidoyl-N-\{2-[4-(3-\{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl\}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl\}-D-leucinamide
synonym: "CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNZHOIDQBPFEJU-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:47003
is_a: CHEBI:36055
is_a: CHEBI:36683
is_a: CHEBI:48654

[Term]
id: CHEBI:47418
name: N-(2-\{4-[3-(4-\{[4-(acetylamino)benzyl]oxy\}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)-N(2)-carbamimidoyl-D-leucinamide
is_a: CHEBI:24436
is_a: CHEBI:47003
is_a: CHEBI:48654
is_a: CHEBI:36683

[Term]
id: CHEBI:60548
name: azobenzoyl-(Leu)2
def: "An leucine derivative arising from formal condensation of azobenzene-3,3'-dicarboxylic acid and leucine." []
synonym: "azobenzoyl-leucine" RELATED [ChEBI:]
synonym: "2,2'-[(E)-diazene-1,2-diylbis(benzene-3,1-diylcarbonylimino)]bis(4-methylpentanoic acid)" RELATED [ChEBI:]
synonym: "m-azobenzoyl-leucine" RELATED [ChEBI:]
synonym: "C26H32N4O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(NC(=O)c1cccc(c1)\\N=N\\c1cccc(c1)C(=O)NC(CC(C)C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H32N4O6/c1-15(2)11-21(25(33)34)27-23(31)17-7-5-9-19(13-17)29-30-20-10-6-8-18(14-20)24(32)28-22(26(35)36)12-16(3)4/h5-10,13-16,21-22H,11-12H2,1-4H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/b30-29+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVVPMMUKCMLFPR-QVIHXGFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47003
is_a: CHEBI:22682

[Term]
id: CHEBI:53079
name: lysine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:25095
name: L-lysine derivative
def: "A modified lysine having L-configuration." []
synonym: "L-lysine derivatives" RELATED [ChEBI:]
is_a: CHEBI:53079

[Term]
id: CHEBI:29039
name: 3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol
alt_id: CHEBI:20188
alt_id: CHEBI:11878
is_a: CHEBI:17517
is_a: CHEBI:25095

[Term]
id: CHEBI:24822
name: indole-lysine conjugate
synonym: "indole-lysine conjugates" RELATED [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:24828

[Term]
id: CHEBI:22427
name: alpha-N-acetyl-epsilon-N-(indol-3-ylacetyl)-L-lysine
is_a: CHEBI:24822

[Term]
id: CHEBI:23935
name: epsilon-N-(indol-3-ylacetyl)-L-lysine
is_a: CHEBI:24822

[Term]
id: CHEBI:17342
name: L-2-aminohexano-6-lactam
alt_id: CHEBI:13054
alt_id: CHEBI:21352
alt_id: CHEBI:6265
alt_id: CHEBI:6160
alt_id: CHEBI:13136
alt_id: CHEBI:21202
def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." []
synonym: "L-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:]
synonym: "(3S)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:]
synonym: "L-Lysine 1,6-lactam" RELATED [KEGG COMPOUND:]
synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58113
is_a: CHEBI:25095
is_a: CHEBI:19471

[Term]
id: CHEBI:21354
name: methyl L-lysinate
def: "The ester formed by conjugating L-lysine with methanol." []
synonym: "Methyl lysinate" RELATED [ChemIDplus:]
synonym: "L-lysine methyl ester" RELATED [ChEBI:]
synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)CCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPNBUPJZFJCCIQ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:35953

[Term]
id: CHEBI:21355
name: L-lysine thiazolecarboxylic acid
is_a: CHEBI:25095
is_a: CHEBI:48652

[Term]
id: CHEBI:17213
name: D-lysopine
alt_id: CHEBI:12632
alt_id: CHEBI:7367
alt_id: CHEBI:21811
def: "The N(2)-(R)-1-carboxyethyl derivative of L-lysine." []
synonym: "(R)-N(2)-(1-Carboxyethyl)-L-lysine" RELATED [ChemIDplus:]
synonym: "N(2)-[(1R)-1-carboxyethyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" RELATED [IUBMB:]
synonym: "Lysopine" RELATED [ChemIDplus:]
synonym: "D-lysopine" EXACT [IUBMB:]
synonym: "N2-(D-1-Carboxyethyl)-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "D-Lysopine" EXACT [KEGG COMPOUND:]
synonym: "C9H18N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZYYVZYAZCMNPG-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:21858
name: hypusine
def: "A L-lysine derivative that has formula C10H23N3O3." []
synonym: "N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-hypusine" RELATED [ChEBI:]
synonym: "C10H23N3O3" RELATED FORMULA [ChemIDplus:]
synonym: "NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZUIJMCJNWUGKQ-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:50038
name: deoxyhypusine
alt_id: CHEBI:21859
def: "An L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group." []
synonym: "N(6)-(4-Aminobutyl)lysine" RELATED [ChemIDplus:]
synonym: "N(6)-(4-aminobutyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H23N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "NCCCCNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGPFBXMCOQNMJO-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:21860
name: L-pyrrolysine
def: "An L-lysine derivative having a (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarboxy group at the N(6)-position." []
synonym: "N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine" RELATED [ChEBI:]
synonym: "N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine" RELATED [ChEBI:]
synonym: "pyrrolysine" RELATED [ChEBI:]
synonym: "N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid" RELATED [ChEBI:]
synonym: "monomethylamine methyltransferase cofactor lysine adduct" RELATED [ChEBI:]
synonym: "N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine" RELATED [ChEBI:]
synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFOMKMMPBOQKMC-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:23763

[Term]
id: CHEBI:16927
name: L-saccharopine
alt_id: CHEBI:21861
alt_id: CHEBI:12660
alt_id: CHEBI:7406
def: "The N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine." []
synonym: "N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-N-(L-Glutar-2-yl)-L-lysine" RELATED [ChemIDplus:]
synonym: "Saccharopine" RELATED [KEGG COMPOUND:]
synonym: "L-Saccharopine" EXACT [KEGG COMPOUND:]
synonym: "N6-(L-1,3-Dicarboxypropyl)-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C11H20N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57951
is_a: CHEBI:25095

[Term]
id: CHEBI:21870
name: N6-1-carboxyethyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21871
name: N6-3,4-didehydroretinylidene-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:43575
name: N(6)-carboxy-L-lysine
alt_id: CHEBI:21883
alt_id: CHEBI:43545
alt_id: CHEBI:43571
def: "An L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position." []
synonym: "(2S)-2-amino-6-(carboxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-carboxylysine" RELATED [ChEBI:]
synonym: "N(6)-carboxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lysine NZ-carboxylic acid" RELATED [PDBeChem:]
synonym: "LYSINE NZ-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWIKLEYMFKCERQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:21884
name: N6-formyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21889
name: N6-methyl-N6-poly(N-methyl-propylamine)-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21893
name: N6-mureinyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21897
name: N6-pyruvic acid 2-iminyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21898
name: N6-retinylidene-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:17328
name: N(6)-[(indol-3-yl)acetyl]-L-lysine
alt_id: CHEBI:21873
alt_id: CHEBI:12662
alt_id: CHEBI:7419
def: "A L-lysine derivative that has formula C16H21N3O3." []
synonym: "N(6)-(1H-indol-3-ylacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-6-(1H-indol-3-ylacetamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-[(Indole-3-yl)acetyl]-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "C16H21N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKIGOUKDKBOZID-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:58105
name: N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion
def: "Zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-6-[(1H-indol-3-ylacetyl)amino]hexanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-6-[(1H-indol-3-ylacetyl)amino]hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKIGOUKDKBOZID-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:17328

[Term]
id: CHEBI:27424
name: Peptidyl-L-lysine
alt_id: CHEBI:25913
alt_id: CHEBI:8011
is_a: CHEBI:25095

[Term]
id: CHEBI:21885
name: N(6)-glycyl-L-lysine
def: "A L-lysine derivative that has formula C8H17N3O3." []
synonym: "(2S)-2-amino-6-[(aminoacetyl)amino]hexanoic acid" RELATED [IUPAC:]
synonym: "N(6)-glycyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:]
synonym: "NCC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOYBPHLYMUAKGZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:41690
name: (Z)-N(6)-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:48629
is_a: CHEBI:27093

[Term]
id: CHEBI:18157
name: aerobactin
alt_id: CHEBI:13745
alt_id: CHEBI:2499
def: "A L-lysine derivative that has formula C22H36N4O13." []
synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid" RELATED [ChEBI:]
synonym: "Ferric-aerobactin" RELATED [ChemIDplus:]
synonym: "N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aerobactin" EXACT [KEGG COMPOUND:]
synonym: "C22H36N4O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
relationship: is_conjugate_acid_of CHEBI:58396

[Term]
id: CHEBI:17604
name: N(6)-methyl-L-lysine
alt_id: CHEBI:7418
alt_id: CHEBI:21888
alt_id: CHEBI:12671
def: "An L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group." []
synonym: "Epsilon-N-methyllysine" RELATED [ChemIDplus:]
synonym: "N(6)-Methyllysine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-6-(methylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Epsilon-methyllysine" RELATED [ChemIDplus:]
synonym: "N-methyl-L-lysine" RELATED [ChEBI:]
synonym: "N6-Methyl-L-lysine" RELATED [KEGG COMPOUND:]
synonym: "epsilon-methyllysine" RELATED [ChEBI:]
synonym: "(S)-2-amino-6-methylaminohexanoic acid" RELATED [ChEBI:]
synonym: "N(zeta)-methyllysine" RELATED [ChEBI:]
synonym: "C7H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
relationship: is_conjugate_base_of CHEBI:58202

[Term]
id: CHEBI:59973
name: 1-(L-norleucin-6-yl)pyrraline
def: "A pyrrole formed via Maillard reaction of L-lysine with glucose." []
synonym: "epsilon-lysylpyrraline" RELATED [ChEBI:]
synonym: "2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid" RELATED [ChemIDplus:]
synonym: "epsilon-L-lysyl pyrraline" RELATED [ChEBI:]
synonym: "epsilon-pyrraline" RELATED [ChEBI:]
synonym: "2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine" RELATED [ChemIDplus:]
synonym: "6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-[2-formyl-5-(hydroxymethyl)pyrrole-1-yl]-L-norleucine" RELATED [ChEBI:]
synonym: "(S)-alpha-amino-2-formyl-5-(hydroxymethyl)-1H-pyrrole-1-hexanoic acid" RELATED [ChemIDplus:]
synonym: "Pyrraline" RELATED [ChemIDplus:]
synonym: "epsilon-L-lysylpyrraline" RELATED [ChEBI:]
synonym: "L-lysyl pyrraline" RELATED [ChEBI:]
synonym: "pyrraline-lysine" RELATED [ChEBI:]
synonym: "2-Fhmpn" RELATED [ChemIDplus:]
synonym: "C12H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTYFITADLSVOAS-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:25095

[Term]
id: CHEBI:61059
name: N-hippuryl-N(6)-(carboxymethyl)lysine
def: "A lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid." []
synonym: "N-hippuryl-N(epsilon)-(carboxymethyl)lysine" RELATED [ChEBI:]
synonym: "hippuryl-CML" RELATED [ChEBI:]
synonym: "N-benzoylglycyl-N(6)-(carboxymethyl)lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N3O6/c21-14(10-19-16(24)12-6-2-1-3-7-12)20-13(17(25)26)8-4-5-9-18-11-15(22)23/h1-3,6-7,13,18H,4-5,8-11H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDMUCHNQCKRUAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095

[Term]
id: CHEBI:61425
name: psicosyllysine
def: "An L-lysine derivative having a psicosyl group attached to the side-chain amino group." []
synonym: "psicoselysine" RELATED [ChEBI:]
synonym: "N(6)-[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "psicose-lysine" RELATED [ChEBI:]
synonym: "C12H24N2O7" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFSYFTQDGRDJNV-CDEVMZEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
relationship: is_conjugate_base_of CHEBI:61403

[Term]
id: CHEBI:61437
name: fructoselysine 6-phosphate
def: "An L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group." []
synonym: "fructose L-lysine-6-phosphate" RELATED [ChEBI:]
synonym: "fructosyllysine 6-phosphate" RELATED [ChEBI:]
synonym: "N(6)-[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H25N2O10P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZICZRZZPXBCXCE-AYHFEMFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:22529
relationship: is_conjugate_acid_of CHEBI:61392

[Term]
id: CHEBI:60125
name: N(6)-(1-carboxyethyl)-L-lysine
def: "A lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose." []
synonym: "CEL" RELATED [SUBMITTER:]
synonym: "N(epsilon)-(1-carboxyethyl)-L-lysine" RELATED [ChEBI:]
synonym: "N(6)-(1-carboxyethyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(epsilon)-(1-carboxyethyl)lysine" RELATED [ChEBI:]
synonym: "N(epsilon)-(carboxyethyl)lysine" RELATED [ChEBI:]
synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(NCCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCYPSOHOIAZISD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53079

[Term]
id: CHEBI:60175
name: 5-hydroxylysine
alt_id: CHEBI:339899
def: "5-hydroxy-2,6-diaminohexanoic acid, a chiral alpha-amino acid." []
synonym: "5-hydroxy-2,6-diaminohexanoic acid" RELATED [ChEBI:]
synonym: "5-hydroxylysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxylysine" RELATED [ChEBI:]
synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSMODUONRAFBET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53079
relationship: is_conjugate_acid_of CHEBI:62979

[Term]
id: CHEBI:61061
name: N(6)-acetonyllysine
def: "A lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group." []
synonym: "N(epsilon)-acetonyllysine" RELATED [ChEBI:]
synonym: "N(6)-(2-oxopropyl)lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CNCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHNPKRUVIGOOII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53079

[Term]
id: CHEBI:61062
name: N(6)-carbamoylmethyllysine
def: "A lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group." []
synonym: "N(epsilon)-carbamoylmethyllysine" RELATED [ChEBI:]
synonym: "N(6)-(2-amino-2-oxoethyl)lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSFRFBSAMZAMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53079

[Term]
id: CHEBI:61063
name: N(6)-(2-carboxyethyl)lysine
def: "A lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group." []
synonym: "N(epsilon)-(2-carboxyethyl)lysine" RELATED [ChEBI:]
synonym: "N(epsilon)-(carboxyethyl)lysine" RELATED [ChEBI:]
synonym: "N(6)-(2-carboxyethyl)lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCCNCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPBWCBIQZFYDOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53079

[Term]
id: CHEBI:60974
name: cyanoamino acid
def: "An amino acid modified by the addition of a cyano group." []
synonym: "cyanoamino acids" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:62761
name: tyrosine derivative
def: "Any modified amino acid derived from tyrosine." []
synonym: "tyrosine derivatives" RELATED [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:27177
name: L-tyrosine derivative
is_a: CHEBI:62761

[Term]
id: CHEBI:28275
name: 3,5-dinitro-L-tyrosine
alt_id: CHEBI:19911
alt_id: CHEBI:1408
def: "A L-tyrosine derivative that has formula C9H9N3O7." []
synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid" RELATED [IUPAC:]
synonym: "3,5-dinitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dinitro-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H9N3O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAZOSDSFLRXREA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177

[Term]
id: CHEBI:19923
name: beta-(N(pros)-L-histidino)-L-tyrosine residue
is_a: CHEBI:27177

[Term]
id: CHEBI:28828
name: ethyl N-acetyl-L-tyrosinate
alt_id: CHEBI:2370
alt_id: CHEBI:21564
def: "A L-tyrosine derivative that has formula C13H17NO4." []
synonym: "ethyl N-acetyl-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-tyrosine ethyl ester" RELATED [KEGG COMPOUND:]
synonym: "Ac-Tyr-OEt" RELATED [KEGG COMPOUND:]
synonym: "C13H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKAWDTAMLOJQNK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177

[Term]
id: CHEBI:21986
name: O4'-(phospho-5'-DNA)-L-tyrosine
is_a: CHEBI:27177

[Term]
id: CHEBI:21987
name: O4'-(phospho-5'-RNA)-L-tyrosine
is_a: CHEBI:27177

[Term]
id: CHEBI:46215
name: O(4')-sulfo-L-tyrosine
alt_id: CHEBI:46200
alt_id: CHEBI:46078
alt_id: CHEBI:46310
alt_id: CHEBI:21992
is_a: CHEBI:27177
is_a: CHEBI:37862

[Term]
id: CHEBI:46067
name: O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine
is_a: CHEBI:46829
is_a: CHEBI:27177

[Term]
id: CHEBI:40208
name: (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid
is_a: CHEBI:48590
is_a: CHEBI:27177

[Term]
id: CHEBI:40142
name: butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetate
is_a: CHEBI:47622

[Term]
id: CHEBI:61004
name: AcTyr(5'P->O)UpO(CH2)6NH2
def: "An L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage." []
synonym: "C24H36N4O14P2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36N4O14P2/c25-10-3-1-2-4-12-38-43(34,35)42-21-18(40-22(20(21)30)28-11-9-19(29)27-24(28)33)14-39-44(36,37)41-16-7-5-15(6-8-16)13-17(26)23(31)32/h5-9,11,17-18,20-22,30H,1-4,10,12-14,25-26H2,(H,31,32)(H,34,35)(H,36,37)(H,27,29,33)/t17-,18+,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMNKQZLRPGSYAM-OMTGHCCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61009
is_a: CHEBI:27177

[Term]
id: CHEBI:61058
name: alpha-methyl-L-dopa
def: "A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring." []
synonym: "L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine" RELATED [ChemIDplus:]
synonym: "L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:]
synonym: "alpha-Methyl dopa" RELATED [ChemIDplus:]
synonym: "(S)-(-)-alpha-Methyldopa" RELATED [ChemIDplus:]
synonym: "L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:]
synonym: "alpha-Methyldopa" RELATED [ChemIDplus:]
synonym: "methyldopum" RELATED INN [ChemIDplus:]
synonym: "L-alpha-Methyl-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "3-hydroxy-alpha-methyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alphamethyldopa" RELATED [DrugBank:]
synonym: "AMD" RELATED [DrugBank:]
synonym: "levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:]
synonym: "L-(alpha-Md)" RELATED [ChemIDplus:]
synonym: "L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "methyldopa" RELATED INN [KEGG DRUG:]
synonym: "Methyl-L-dopa" RELATED [ChemIDplus:]
synonym: "L-alpha-Methyldopa" RELATED [ChemIDplus:]
synonym: "alpha-Methyldihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "l-3-(3,4-Dihydroxyphenyl)-2-methylalanine" RELATED [ChemIDplus:]
synonym: "alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:]
synonym: "alpha-Methyl-L-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:]
synonym: "metildopa" RELATED INN [ChemIDplus:]
synonym: "L-Methyl Dopa" RELATED [DrugBank:]
synonym: "Methyldopa anhydrous" RELATED [DrugBank:]
synonym: "Alpha medopa" RELATED [DrugBank:]
synonym: "3-Hydroxy-alpha-methyl-L-tyrosine" RELATED [ChemIDplus:]
synonym: "C10H13NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27177

[Term]
id: CHEBI:25588
name: nonpolar amino acid
is_a: CHEBI:33709

[Term]
id: CHEBI:26167
name: polar amino acid
is_a: CHEBI:33709

[Term]
id: CHEBI:62031
name: polar amino acid zwitterion
def: "Zwitterionic form of a polar amino acid having an anionic carboxy group and a protonated amino group." []
synonym: "C2H4NO2" RELATED FORMULA [SUBMITTER:]
synonym: "[NH3+]C([*])C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:50860
is_a: CHEBI:35238
is_a: CHEBI:26167

[Term]
id: CHEBI:58359
name: L-glutamine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3." []
synonym: "(2S)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-amino-2-ammonio-5-oxopentanoate" RELATED [IUPAC:]
synonym: "C5H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:62031

[Term]
id: CHEBI:57595
name: L-histidine zwitterion
def: "Zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group." []
synonym: "(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate" RELATED [ChEBI:]
synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:62031

[Term]
id: CHEBI:33706
name: beta-amino acid
synonym: "beta-amino acid" EXACT [ChEBI:]
synonym: "beta-amino acids" RELATED [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:16958
name: beta-alanine
alt_id: CHEBI:10343
alt_id: CHEBI:22821
alt_id: CHEBI:41050
alt_id: CHEBI:12389
def: "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position." []
synonym: "beta-aminopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "H-beta-Ala-OH" RELATED [ChEBI:]
synonym: "omega-aminopropionic acid" RELATED [ChEBI:]
synonym: "3-aminopropanoic acid" RELATED [ChEBI:]
synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Alanine" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopropionic acid" RELATED [KEGG COMPOUND:]
synonym: "BETA-ALANINE" EXACT [PDBeChem:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
relationship: is_conjugate_acid_of CHEBI:63070

[Term]
id: CHEBI:15507
name: beta-alanyl-CoA
alt_id: CHEBI:10346
alt_id: CHEBI:22825
alt_id: CHEBI:12391
def: "An acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A." []
synonym: "beta-aminopropionyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-beta-Alanyl-coenzym-A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-beta-alanyl-coenzyme-A" RELATED [ChEBI:]
synonym: "beta-aminopropionyl-CoA" RELATED [ChEBI:]
synonym: "S-beta-Ala-CoA" RELATED [ChEBI:]
synonym: "S-beta-alanyl-CoA" RELATED [ChEBI:]
synonym: "3-aminopropionyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-aminopropionyl-CoA" RELATED [ChEBI:]
synonym: "beta-alanyl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-Alanyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "beta-alanyl-CoA" EXACT [ChEBI:]
synonym: "C24H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUWSXZUPLIXLGD-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57362

[Term]
id: CHEBI:15604
name: (3R)-beta-leucine
alt_id: CHEBI:10884
alt_id: CHEBI:21252
alt_id: CHEBI:205
def: "The (3R)-beta-isomer of leucine." []
synonym: "(3R)-3-amino-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-Amino-4-methylvaleric acid" RELATED [ChEBI:]
synonym: "(3R)-beta-2-amino-4-methylvaleric acid" RELATED [ChEBI:]
synonym: "(3R)-beta-leucine" EXACT [ChEBI:]
synonym: "L-beta-Leucine" RELATED [KEGG COMPOUND:]
synonym: "(3R)-beta-Leucine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLUJNGJDHCTUJY-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706

[Term]
id: CHEBI:33094
name: (S)-3-aminoisobutyric acid
def: "A 3-aminoisobutyric acid that has formula C4H9NO2." []
synonym: "(S)-3-amino-2-methylpropanoic acid" RELATED [ChEBI:]
synonym: "(S)-beta-aminoisobutyric acid" RELATED [ChEBI:]
synonym: "L-3-amino-isobutanoic acid" RELATED [ChEBI:]
synonym: "(2S)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-amino-isobutanoic acid" RELATED [ChEBI:]
synonym: "(S)-3-amino-isobutyric acid" RELATED [ChEBI:]
synonym: "L-3-amino-isobutyric acid" RELATED [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
relationship: is_conjugate_acid_of CHEBI:18188
is_a: CHEBI:27389

[Term]
id: CHEBI:27389
name: 3-aminoisobutyric acid
alt_id: CHEBI:18712
alt_id: CHEBI:19959
alt_id: CHEBI:359
def: "A beta-amino acid that has formula C4H9NO2." []
synonym: "BAIB" RELATED [ChEBI:]
synonym: "beta-aminoisobutyric acid" RELATED [ChEBI:]
synonym: "2-(aminomethyl)propionic acid" RELATED [ChemIDplus:]
synonym: "3-aminoisobutyric acid" EXACT [ChemIDplus:]
synonym: "3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:49096
is_a: CHEBI:33706

[Term]
id: CHEBI:16320
name: (R)-3-aminoisobutyric acid
alt_id: CHEBI:18661
alt_id: CHEBI:10981
alt_id: CHEBI:320
def: "A 3-aminoisobutyric acid that has formula C4H9NO2." []
synonym: "(R)-beta-aminoisobutyric acid" RELATED [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-amino-2-methylpropanoate" RELATED [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoic acid" RELATED [UniProt:]
synonym: "(R)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:49097
is_a: CHEBI:27389

[Term]
id: CHEBI:16939
name: 3-amino-3-(4-hydroxyphenyl)propanoic acid
alt_id: CHEBI:1450
alt_id: CHEBI:19961
alt_id: CHEBI:11757
def: "A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position." []
synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Amino-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:]
synonym: "beta-Tyrosine" RELATED [KEGG COMPOUND:]
synonym: "3-amino-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "beta-tyrosine" RELATED [ChEBI:]
synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [UniProt:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33706
relationship: is_conjugate_acid_of CHEBI:19960

[Term]
id: CHEBI:33707
name: gamma-amino acid
synonym: "gamma-amino acid" EXACT [ChEBI:]
synonym: "gamma-amino acids" RELATED [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:16080
name: gamma-amino-beta-hydroxybutyric acid
alt_id: CHEBI:1780
alt_id: CHEBI:20311
def: "A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent." []
synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [UniProt:]
synonym: "4-amino-3-hydroxybutyric acid" RELATED [ChemIDplus:]
synonym: "3-hydroxy-GABA" RELATED [ChemIDplus:]
synonym: "4-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Amino-beta-hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-3-hydroxybutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "GABOB" RELATED [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33707
relationship: is_conjugate_acid_of CHEBI:11955
is_a: CHEBI:35969
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:28474
name: gamma-amino-gamma-cyanobutanoic acid
alt_id: CHEBI:10558
alt_id: CHEBI:24187
def: "A gamma-amino acid that has formula C5H8N2O2." []
synonym: "4-amino-4-cyanobutyric acid" RELATED [ChemIDplus:]
synonym: "4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Amino-gamma-cyanobutanoate" RELATED [KEGG COMPOUND:]
synonym: "4-Amino-4-cyanobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(O)=O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33707
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:50614
name: (S)-gamma-amino-gamma-cyanobutanoic acid
def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." []
synonym: "(4S)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28474

[Term]
id: CHEBI:50615
name: (R)-gamma-amino-gamma-cyanobutanoic acid
def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." []
synonym: "(4R)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28474

[Term]
id: CHEBI:15757
name: (S)-4-amino-5-oxopentanoic acid
alt_id: CHEBI:18756
alt_id: CHEBI:42823
alt_id: CHEBI:42827
alt_id: CHEBI:404
def: "A gamma-amino acid that has formula C5H9NO3." []
synonym: "(4S)-4-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [UniProt:]
synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [ChemIDplus:]
synonym: "glutamate-1-semialdehyde" RELATED [ChemIDplus:]
synonym: "4-AMINO-5-OXO-PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "(S)-4-Amino-5-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Glutamate 1-semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](N)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33707
is_a: CHEBI:35952
relationship: is_conjugate_acid_of CHEBI:11022

[Term]
id: CHEBI:35692
name: dicarboxylic acid
alt_id: CHEBI:23692
alt_id: CHEBI:4501
def: "An oxoacid containing two carboxy groups." []
synonym: "dicarboxylic acids" RELATED [ChEBI:]
synonym: "Dicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H2O4R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:24522
name: heptenedioic acid
synonym: "heptenedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:37260
name: hept-2-enedioic acid
def: "A heptenedioic acid that has formula C7H10O4." []
synonym: "hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-didehydropimelic acid" RELATED [ChEBI:]
synonym: "C7H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXQWBLJQOBXJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24522

[Term]
id: CHEBI:15503
name: 2,3-didehydropimeloyl-CoA
alt_id: CHEBI:20707
alt_id: CHEBI:2174
alt_id: CHEBI:12208
def: "The S-(2,3-didehydropimeloyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Carboxyhex-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2,3-Didehydro-pimeloyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "6-carboxyhex-2-enoyl-CoA" RELATED [UniProt:]
synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLSPXYVUFSDGNY-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57359
is_a: CHEBI:19573

[Term]
id: CHEBI:47940
name: 4,6-dioxohept-2-enedioic acid
def: "A heptenedioic acid that has formula C7H6O6." []
synonym: "4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24522
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:47941

[Term]
id: CHEBI:30859
name: 3-maleylpyruvic acid
alt_id: CHEBI:25127
alt_id: CHEBI:6655
def: "A 4,6-dioxohept-2-enedioic acid that has formula C7H6O6." []
synonym: "(2Z)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maleylpyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "Maleylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47940
relationship: is_conjugate_acid_of CHEBI:16727

[Term]
id: CHEBI:1506
name: 3-fumarylpyruvic acid
def: "A 4,6-dioxohept-2-enedioic acid that has formula C7H6O6." []
synonym: "(2E)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16854
is_a: CHEBI:47940

[Term]
id: CHEBI:48061
name: 2-oxohept-3-enedioic acid
def: "A heptenedioic acid that has formula C7H8O5." []
synonym: "2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24522
relationship: is_conjugate_acid_of CHEBI:17205

[Term]
id: CHEBI:48062
name: trans-2-oxohept-3-enedioic acid
def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." []
synonym: "(3E)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC\\C=C\\C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48061

[Term]
id: CHEBI:915
name: 2,4-dihydroxyhept-2-enedioic acid
def: "A heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions." []
synonym: "2,4-dihydroxyhept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxyhept-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dihydroxyhept-2-enedioic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCC(O)=O)C=C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APNIDHDQYISZAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24522
relationship: is_conjugate_acid_of CHEBI:58936

[Term]
id: CHEBI:24553
name: hexadienedioic acid
synonym: "hexadienedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:38407
name: muconic acid
alt_id: CHEBI:36156
alt_id: CHEBI:25424
def: "A hexadienedioic acid that has formula C6H6O4." []
synonym: "hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-butadiene-1,4-dicarboxylic acid" RELATED [ChemIDplus:]
synonym: "2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "butadiene-1,4-dicarboxylic acid" RELATED [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24553
relationship: is_conjugate_acid_of CHEBI:36504

[Term]
id: CHEBI:17881
name: 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one
alt_id: CHEBI:2028
alt_id: CHEBI:12106
alt_id: CHEBI:20542
def: "A pyridazinone that has formula C10H8ClN3O5." []
synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:]
synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [ChEBI:]
synonym: "C10H8ClN3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cnn(C(=O)C(\\O)=C\\C=C\\C(O)=O)c(=O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXGRVLKXOCEHND-HTNNJDHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:58308
is_a: CHEBI:26414

[Term]
id: CHEBI:53146
name: (2Z,4E)-2-hydroxymuconic acid
def: "A hexadienedioic acid compound having a 2-hydroxy substituent." []
synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBEBGTMCZIGUTK-TZFCGSKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24553
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:28080

[Term]
id: CHEBI:28251
name: 3-carboxymethylmuconic acid
alt_id: CHEBI:1469
alt_id: CHEBI:19977
def: "Muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group." []
synonym: "3-(carboxymethyl)hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxymethylmuconate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YISIGATXJQLDCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093

[Term]
id: CHEBI:16508
name: cis,cis-muconic acid
alt_id: CHEBI:41387
alt_id: CHEBI:10451
alt_id: CHEBI:23260
def: "A muconic acid that has formula C6H6O4." []
synonym: "(2Z,4Z)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z)-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" RELATED [PDBeChem:]
synonym: "cis,cis-2,4-Hexadienedioic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38407
relationship: is_conjugate_acid_of CHEBI:36501

[Term]
id: CHEBI:28249
name: 2-hydroxy-5-methyl-cis,cis-muconic acid
alt_id: CHEBI:1130
alt_id: CHEBI:19613
def: "A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively." []
synonym: "(2E,4Z)-5-methyl-2-hydroxy-2,4-hexadiene-1,6-dioic acid" RELATED [ChEBI:]
synonym: "(2E,4Z)-2-hydroxy-5-methylhexa-2,4-dienedioic acid" RELATED [ChEBI:]
synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQXOJASKFLIATD-VOERYJCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:33823

[Term]
id: CHEBI:17419
name: 3-hydroxy-cis,cis-muconic acid
alt_id: CHEBI:1533
alt_id: CHEBI:11821
alt_id: CHEBI:20058
def: "A hexadienedioic acid that has formula C6H6O5." []
synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLKZGMNZEDNHKO-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58139
is_a: CHEBI:24553

[Term]
id: CHEBI:28958
name: 3-methyl-cis,cis-muconic acid
alt_id: CHEBI:20119
alt_id: CHEBI:1586
def: "A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group." []
synonym: "(2Z,4Z)-3-methylhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z,4Z)-3-methylmuconic acid" RELATED [ChEBI:]
synonym: "3-methyl-cis,cis-hexadienedioic acid" RELATED [ChEBI:]
synonym: "3-methyl-cis,cis-muconic acid" EXACT [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C/C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEQDZBVDPGNGMH-LDIADDGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:27671
name: cis,trans-muconic acid
alt_id: CHEBI:23262
alt_id: CHEBI:27033
alt_id: CHEBI:10453
def: "A muconic acid that has formula C6H6O4." []
synonym: "(2Z,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-HSFFGMMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38407

[Term]
id: CHEBI:27036
name: trans,trans-muconic acid
def: "A muconic acid that has formula C6H6O4." []
synonym: "trans,trans-muconic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E,E)-2,4-hexadienedioic acid" RELATED [ChemIDplus:]
synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "(E,E)-muconic acid" RELATED [ChemIDplus:]
synonym: "trans,trans-buta-1,3-diene-1,4-dicarboxylic acid" RELATED [ChemIDplus:]
synonym: "(2E,4E)-2,4-hexadienedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans,trans-1,3-butadiene-1,4-dicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38407
relationship: is_conjugate_acid_of CHEBI:36502

[Term]
id: CHEBI:25576
name: nonadienedioic acid
synonym: "nonadienedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:17367
name: 2-hydroxy-6-oxonona-2,4-dienedioic acid
alt_id: CHEBI:19621
alt_id: CHEBI:1140
alt_id: CHEBI:11589
def: "A nonadienedioic acid that has formula C9H10O6." []
synonym: "2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid" RELATED [UniProt:]
synonym: "C9H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25576
relationship: is_conjugate_acid_of CHEBI:19615

[Term]
id: CHEBI:61470
name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid
def: "A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2E,4Z)-configuration." []
synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)\\C=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1-,7-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-AFCKVHGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17367
relationship: is_conjugate_acid_of CHEBI:61449

[Term]
id: CHEBI:36046
name: icosatetraenedioic acid
synonym: "icosatetraenedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:27562
name: 20-hydroxy-20-oxo-leukotriene B4
alt_id: CHEBI:19794
alt_id: CHEBI:1289
def: "An icosatetraenedioic acid that has formula C20H30O6." []
synonym: "20-carboxy-LTB4" RELATED [LIPID MAPS:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-COOH-LTB4" RELATED [KEGG COMPOUND:]
synonym: "5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid" RELATED [KEGG COMPOUND:]
synonym: "20-COOH-Leukotriene B4" RELATED [KEGG COMPOUND:]
synonym: "20-Carboxy-leukotriene B4" RELATED [KEGG COMPOUND:]
synonym: "C20H30O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXWGPVJGNOLNHT-VFLUTPEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36046

[Term]
id: CHEBI:16666
name: prephenic acid
alt_id: CHEBI:26257
alt_id: CHEBI:45028
alt_id: CHEBI:8399
def: "A dicarboxylic acid that has formula C10H10O6." []
synonym: "(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:]
synonym: "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" RELATED [ChemIDplus:]
synonym: "PREPHENIC ACID" EXACT [PDBeChem:]
synonym: "Prephenic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:57852
relationship: is_conjugate_acid_of CHEBI:29934

[Term]
id: CHEBI:36112
name: pyridinedicarboxylic acid
synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridinedicarboxylic acids" RELATED [ChEBI:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26421

[Term]
id: CHEBI:16675
name: quinolinic acid
alt_id: CHEBI:44529
alt_id: CHEBI:8663
alt_id: CHEBI:26418
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "QUINOLINIC ACID" EXACT [PDBeChem:]
synonym: "Quinolinic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-Pyridinedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccnc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46828

[Term]
id: CHEBI:46837
name: dipicolinic acid
alt_id: CHEBI:36171
alt_id: CHEBI:44858
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "Dipicolinic acid" EXACT [ChemIDplus:]
synonym: "2,6-dicarboxypyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-Dipicolinic acid" RELATED [ChemIDplus:]
synonym: "pyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYRIDINE-2,6-DICARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46835

[Term]
id: CHEBI:42018
name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine-2,6-dicarboxylic acid
is_a: CHEBI:47810
is_a: CHEBI:19569

[Term]
id: CHEBI:23741
name: dihydrodipicolinic acid
def: "A dicarboxylic acid in which the carboxylic acid groups are at the 2 and 6 positions of a dihydropyridine." []
synonym: "dihydrodipicolinic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:50075

[Term]
id: CHEBI:48052
name: 2,3-dihydrodipicolinic acid
def: "A dihydrodipicolinic acid that has formula C7H7NO4." []
synonym: "2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23741
relationship: is_conjugate_acid_of CHEBI:11421

[Term]
id: CHEBI:18042
name: (S)-2,3-dihydrodipicolinic acid
alt_id: CHEBI:878
def: "A 2,3-dihydrodipicolinic acid that has formula C7H7NO4." []
synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrodipicolinic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30620
is_a: CHEBI:48052

[Term]
id: CHEBI:44737
name: lutidinic acid
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-pyridinedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "PYRIDINE-2,4-DICARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccnc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46841

[Term]
id: CHEBI:46860
name: cinchomeronic acid
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cinchomeronic acid" EXACT [ChemIDplus:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccncc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46862

[Term]
id: CHEBI:17978
name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
alt_id: CHEBI:1518
alt_id: CHEBI:20037
def: "A monohydroxypyridine that has formula C8H7NO5." []
synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C(O)=O)c(C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
relationship: is_conjugate_acid_of CHEBI:11807
is_a: CHEBI:25340

[Term]
id: CHEBI:46865
name: isocinchomeronic acid
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "Isocinchomeronic acid" EXACT [ChEBI:]
synonym: "2,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridinedicarboxylic acid-(2,5)" RELATED [NIST Chemistry WebBook:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(nc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46870

[Term]
id: CHEBI:46875
name: dinicotinic acid
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "3,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-carboxynicotinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Dinicotinic acid" EXACT [ChemIDplus:]
synonym: "pyridine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cncc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46878

[Term]
id: CHEBI:36129
name: pentenedioic acid
synonym: "pentenedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:24309
name: glutaconic acid
def: "A pentenedioic acid that has formula C5H6O4." []
synonym: "2-Pentenedioic acid" RELATED [ChemIDplus:]
synonym: "Glutaconic acid" EXACT [ChemIDplus:]
synonym: "Pent-2-ene-1,5-dioic acid" RELATED [ChemIDplus:]
synonym: "pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36129
relationship: is_conjugate_acid_of CHEBI:36462

[Term]
id: CHEBI:15670
name: (E)-glutaconic acid
alt_id: CHEBI:18631
alt_id: CHEBI:280
def: "A glutaconic acid that has formula C5H6O4." []
synonym: "(2E)-pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-glutaconic acid" EXACT [ChEBI:]
synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "Glutaconic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-Glutaconic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36461
is_a: CHEBI:24309

[Term]
id: CHEBI:37245
name: (E)-3-methylglutaconic acid
def: "A dicarboxylic acid comprising (E)-glutaconic acid carrying a 3-methyl substituent." []
synonym: "(E)-3-methylpent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CC(O)=O)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKRBKYFIJPGYQC-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:15488
name: trans-3-methylglutaconyl-CoA
alt_id: CHEBI:1603
alt_id: CHEBI:20132
alt_id: CHEBI:11860
alt_id: CHEBI:12863
def: "The S-(trans-3-methylglutaconyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-3-Methylglutaconyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Methylglutaconyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C27H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMMFWDHIXCPOHZ-XRYKKJIBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57346
is_a: CHEBI:24311

[Term]
id: CHEBI:15497
name: trans-4-carboxybut-2-enoyl-CoA
alt_id: CHEBI:5430
alt_id: CHEBI:14320
alt_id: CHEBI:11969
alt_id: CHEBI:24310
def: "The S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Carboxybut-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Glutaconyl-1-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URTLOTISFJPPOU-DEGQQWIJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57353
is_a: CHEBI:19573

[Term]
id: CHEBI:50429
name: (Z)-glutaconic acid
def: "A glutaconic acid that has formula C5H6O4." []
synonym: "(2Z)-pent-2-enedioic acid" RELATED [ChEBI:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24309

[Term]
id: CHEBI:15663
name: (2E)-3-(methoxycarbonyl)pent-2-enedioic acid
alt_id: CHEBI:277
alt_id: CHEBI:10951
def: "The 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid." []
synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(Methoxycarbonyl)pent-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT [UniProt:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(\\CC(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRYKYSQCLNCYQW-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:57470

[Term]
id: CHEBI:36145
name: oxo dicarboxylic acid
def: "Any dicarboxylic acid carrying one or more oxo groups." []
synonym: "oxo dicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:25754

[Term]
id: CHEBI:30915
name: 2-oxoglutaric acid
alt_id: CHEBI:1253
alt_id: CHEBI:19749
alt_id: CHEBI:40661
def: "An oxo dicarboxylic acid that has formula C5H6O5." []
synonym: "2-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketoglutaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Oxoglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Ketoglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "2-Ketoglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30916
is_a: CHEBI:36145

[Term]
id: CHEBI:7815
name: oxalosuccinic acid
def: "A tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position." []
synonym: "Oxalbernsteinsaeure" RELATED [ChEBI:]
synonym: "1-oxopropane-1,2,3-tricarboxylate" RELATED [IUBMB:]
synonym: "Oxalosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxalosuccinate" RELATED [KEGG COMPOUND:]
synonym: "C6H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58931

[Term]
id: CHEBI:44712
name: (S)-oxalosuccinic acid
def: "An oxalosuccinic acid that has formula C6H6O7." []
synonym: "(2S)-1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-OXALOSUCCINIC ACID" RELATED [PDBeChem:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFSCUAXLTRFIDC-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7815

[Term]
id: CHEBI:17801
name: 4-hydroxy-4-methyl-2-oxoglutaric acid
alt_id: CHEBI:11997
alt_id: CHEBI:1847
alt_id: CHEBI:20383
def: "An oxo dicarboxylic acid that has formula C6H8O6." []
synonym: "2-hydroxy-2-methyl-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-4-methyl-2-oxoglutaric acid" EXACT [UniProt:]
synonym: "4-Hydroxy-4-methyl-2-oxoglutarate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRWAMSXHYBBHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:58276

[Term]
id: CHEBI:30923
name: 4-hydroxy-2-oxoglutaric acid
alt_id: CHEBI:1838
alt_id: CHEBI:20375
def: "An oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively." []
synonym: "2-hydroxy-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-oxoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36148
is_a: CHEBI:36145

[Term]
id: CHEBI:4083
name: D-4-hydroxy-2-oxoglutaric acid
def: "A 4-hydroxy-2-oxoglutaric acid having D-configuration." []
synonym: "D-4-hydroxy-2-ketoglutaric acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxy-4-ketopentanedioic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxy-4-oxopentanedioic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30923
relationship: is_conjugate_acid_of CHEBI:62213

[Term]
id: CHEBI:30907
name: 4-fumarylacetoacetic acid
alt_id: CHEBI:20369
alt_id: CHEBI:1830
def: "An oxo dicarboxylic acid that has formula C8H8O6." []
synonym: "Fumarylacetoacetone" RELATED [ChemIDplus:]
synonym: "(2E)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Fumarylacetoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:18034

[Term]
id: CHEBI:15753
name: 2-oxoadipic acid
alt_id: CHEBI:11635
alt_id: CHEBI:19737
alt_id: CHEBI:1247
def: "An oxo dicarboxylic acid that has formula C6H8O5." []
synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxoadipate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:57499

[Term]
id: CHEBI:28204
name: 4-hydroxy-4-methyl-2-oxoadipic acid
alt_id: CHEBI:1846
alt_id: CHEBI:20382
is_a: CHEBI:36145

[Term]
id: CHEBI:16278
name: 2-hydroxy-3-oxoadipic acid
alt_id: CHEBI:19604
alt_id: CHEBI:11582
alt_id: CHEBI:1122
def: "An oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position." []
synonym: "2-hydroxy-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxoadipate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVIFFQAOYQDXGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:57712

[Term]
id: CHEBI:30744
name: oxaloacetic acid
alt_id: CHEBI:24959
alt_id: CHEBI:7812
alt_id: CHEBI:25734
def: "An oxo dicarboxylic acid that has formula C4H4O5." []
synonym: "ketosuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxosuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-carboxy-3-oxopropanoic acid" RELATED [IUPAC:]
synonym: "OAA" RELATED [NIST Chemistry WebBook:]
synonym: "Oxalacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Oxaloacetic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxobutanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Oxosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "keto-succinic acid" RELATED [ChEBI:]
synonym: "oxobutanedioic acid" RELATED [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_base_of CHEBI:16452

[Term]
id: CHEBI:16859
name: oxaloacetic acid 4-methyl ester
alt_id: CHEBI:14704
alt_id: CHEBI:7813
alt_id: CHEBI:25732
def: "A dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position." []
synonym: "4-methoxy-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxaloacetate 4-methyl ester" RELATED [UniProt:]
synonym: "Oxaloacetate 4-methyl ester" RELATED [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAIRDOOJJIGWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
relationship: is_conjugate_acid_of CHEBI:57927

[Term]
id: CHEBI:17778
name: 2-hydroxy-3-oxosuccinic acid
alt_id: CHEBI:1124
alt_id: CHEBI:11584
alt_id: CHEBI:14705
alt_id: CHEBI:19606
def: "An oxo dicarboxylic acid that has formula C4H4O6." []
synonym: "2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxosuccinate" RELATED [KEGG COMPOUND:]
synonym: "Oxaloglycolate" RELATED [KEGG COMPOUND:]
synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:58265

[Term]
id: CHEBI:49012
name: (2R)-2-hydroxy-3-oxosuccinic acid
def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." []
synonym: "(2R)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17778

[Term]
id: CHEBI:49013
name: (2S)-2-hydroxy-3-oxosuccinic acid
def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." []
synonym: "(2S)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17778

[Term]
id: CHEBI:47904
name: 4-maleylacetoacetic acid
alt_id: CHEBI:20434
alt_id: CHEBI:1888
def: "An oxo dicarboxylic acid that has formula C8H8O6." []
synonym: "(2Z)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Maleylacetoacetate" RELATED [KEGG COMPOUND:]
synonym: "4-Maleylacetoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:17105

[Term]
id: CHEBI:30842
name: oxomalonic acid
alt_id: CHEBI:25793
alt_id: CHEBI:7850
alt_id: CHEBI:43846
def: "An oxo dicarboxylic acid that has formula C3H2O5." []
synonym: "oxopropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mesoxalic acid" RELATED [KEGG COMPOUND:]
synonym: "Oxomalonic acid" EXACT [KEGG COMPOUND:]
synonym: "Ketomalonic acid" RELATED [KEGG COMPOUND:]
synonym: "ALPHA-KETOMALONIC ACID" RELATED [PDBeChem:]
synonym: "C3H2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:30843

[Term]
id: CHEBI:19672
name: 4-oxohex-2-enedioic acid
def: "An oxo dicarboxylic acid that has formula C6H6O5." []
synonym: "4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(=O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:12040

[Term]
id: CHEBI:1184
name: maleylacetic acid
def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." []
synonym: "(Z)-4-oxo-2-hexenedioic acid" RELATED [ChemIDplus:]
synonym: "Maleylacetate" RELATED [KEGG COMPOUND:]
synonym: "4-Oxohex-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "2-Maleylacetate" RELATED [KEGG COMPOUND:]
synonym: "(2Z)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19672
relationship: is_conjugate_acid_of CHEBI:16468

[Term]
id: CHEBI:37160
name: fumarylacetic acid
def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." []
synonym: "(2E)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19672
relationship: is_conjugate_acid_of CHEBI:37161

[Term]
id: CHEBI:31074
name: 2,5-dichloro-4-oxohex-2-enedioic acid
def: "An alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5)." []
synonym: "2,5-dichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Dichloro-4-oxohex-2-enedioate" RELATED [KEGG COMPOUND:]
synonym: "C6H4Cl2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLPVRWUZGSFJJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19373
is_a: CHEBI:36145
is_a: CHEBI:28383
is_a: CHEBI:36683

[Term]
id: CHEBI:19297
name: 2,3,5-trichloromaleylacetic acid
def: "An oxo dicarboxylic acid that has formula C6H3Cl3O5." []
synonym: "(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3Cl3O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cl)C(=O)C(\\Cl)=C(\\Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADCWUQBAGPEBME-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
is_a: CHEBI:36683

[Term]
id: CHEBI:37813
name: (oxaloamino)benzoic acid
synonym: "(oxaloamino)benzoic acid" EXACT [ChEBI:]
synonym: "(oxaloamino)benzoic acids" RELATED [ChEBI:]
is_a: CHEBI:36145

[Term]
id: CHEBI:30876
name: 3-oxalobenzoic acid
def: "An oxo dicarboxylic acid that has formula C9H6O5." []
synonym: "3-oxalobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(carboxycarbonyl)benzoic acid" RELATED [IUPAC:]
synonym: "C9H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVPYGTHKWYSUNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145

[Term]
id: CHEBI:28245
name: (S)-2-amino-6-oxopimelic acid
alt_id: CHEBI:21199
alt_id: CHEBI:6159
alt_id: CHEBI:39757
alt_id: CHEBI:13050
alt_id: CHEBI:21193
def: "An oxo dicarboxylic acid that has formula C7H11NO5." []
synonym: "L-alpha-amino-epsilon-keto-pimelic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Amino-6-oxoheptanedioate" RELATED [KEGG COMPOUND:]
synonym: "L-2-Amino-6-oxopimelate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-amino-6-oxoheptanedioic acid" RELATED [ChemIDplus:]
synonym: "2-AMINO-6-OXOPIMELIC ACID" RELATED [PDBeChem:]
synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKCSFKLWNHUBDY-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:58556

[Term]
id: CHEBI:42056
name: 2,4-dioxopentanedioic acid
alt_id: CHEBI:42049
alt_id: CHEBI:30925
def: "An oxo dicarboxylic acid that has formula C5H4O6." []
synonym: "2,4-DIOXO-PENTANEDIOIC ACID" RELATED [PDBeChem:]
synonym: "2,4-dioxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dioxoglutaric acid" RELATED [ChEBI:]
synonym: "C5H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVKBBTQJNQDZRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145

[Term]
id: CHEBI:27441
name: D-prephenyl lactate
alt_id: CHEBI:4225
alt_id: CHEBI:21069
def: "A carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component." []
synonym: "cis-1-(2-carboxy-2-oxoethyl)-4-{[(2R)-2-hydroxypropanoyl]oxy}cyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Prephenyllactate" RELATED [KEGG COMPOUND:]
synonym: "C13H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNGMWZFHTXFDNM-RBDZCENOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:36145

[Term]
id: CHEBI:1467
name: (2S)-2-isopropyl-3-oxosuccinic acid
def: "An oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group." []
synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-isopropyl-3-oxosuccinic acid" EXACT [UniProt:]
synonym: "(2S)-2-Isopropyl-3-oxosuccinate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-(1-methylethyl)-3-oxobutanedioic acid" RELATED [IUPAC:]
synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17214
is_a: CHEBI:36145

[Term]
id: CHEBI:37440
name: 3-oxoadipic acid
def: "An oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position." []
synonym: "beta-Oxoadipic acid" RELATED [ChemIDplus:]
synonym: "3-Oxoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Ketoadipic acid" RELATED [ChemIDplus:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15775
is_a: CHEBI:36145

[Term]
id: CHEBI:15490
name: 3-oxoadipyl-CoA
alt_id: CHEBI:1632
alt_id: CHEBI:20164
alt_id: CHEBI:11872
def: "The S-(3-oxoadipyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxoadipyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C27H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKKKAAPGXHWXOO-BIEWRJSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57348
is_a: CHEBI:15489

[Term]
id: CHEBI:37259
name: 3-oxopimelic acid
def: "An oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position." []
synonym: "3-Ketoheptanedioic acid" RELATED [ChemIDplus:]
synonym: "3-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYNRULSFFKEOLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145

[Term]
id: CHEBI:15492
name: 3-oxopimeloyl-CoA
alt_id: CHEBI:20098
alt_id: CHEBI:11876
alt_id: CHEBI:20178
alt_id: CHEBI:1649
def: "The S-(3-oxopimeloyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxopimeloyl-CoA" EXACT [UniProt:]
synonym: "3-Oxopimeloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Ketopimelyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJXFOFKTZDJLMQ-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57350
is_a: CHEBI:15489

[Term]
id: CHEBI:32808
name: (Z)-5-oxohex-2-enedioic acid
alt_id: CHEBI:455
alt_id: CHEBI:18818
def: "An oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group." []
synonym: "(2Z)-5-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxalocrotonic acid" RELATED [ChEBI:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:16967

[Term]
id: CHEBI:19602
name: 2-hydroxy-3-carboxybenzylidenepyruvic acid
def: "An oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position." []
synonym: "3-carboxy-2-hydroxybenzyalpyruvic acid" RELATED [ChEBI:]
synonym: "3-carboxy-2-hydroxybenzylidenepyruvic acid" RELATED [ChEBI:]
synonym: "3-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-carboxybenzalpyruvic acid" RELATED [ChEBI:]
synonym: "C11H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)\\C=C\\c1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCSHNHYNPKPIAU-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36145

[Term]
id: CHEBI:30531
name: pimelic acid
alt_id: CHEBI:44980
alt_id: CHEBI:24517
alt_id: CHEBI:20709
def: "A dicarboxylic acid that has formula C7H12O4." []
synonym: "Pimelic acid" EXACT [KEGG COMPOUND:]
synonym: "pimelic acid" EXACT [UniProt:]
synonym: "Heptanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "1,5-pentanedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "Pimelate" RELATED [KEGG COMPOUND:]
synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PIMELIC ACID" EXACT [PDBeChem:]
synonym: "6-carboxyhexanoic acid" RELATED [ChEBI:]
synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:17774

[Term]
id: CHEBI:35266
name: L-2-succinylamino-6-oxoheptanedioic acid
alt_id: CHEBI:7340
alt_id: CHEBI:21790
def: "A tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen." []
synonym: "(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Succinyl-2-amino-6-oxo-L-pimelic acid" RELATED [KEGG COMPOUND:]
synonym: "N-Succinyl-epsilon-keto-L-aminopimelic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H15NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15685
is_a: CHEBI:27093

[Term]
id: CHEBI:15504
name: pimeloyl-CoA
alt_id: CHEBI:14838
alt_id: CHEBI:26131
alt_id: CHEBI:12210
alt_id: CHEBI:2176
def: "An omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A." []
synonym: "Pimeloyl-coa" EXACT [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pimelyl-CoA" RELATED [UM-BBD:]
synonym: "Coenzyme A, S-(hydrogen heptanedioate)" RELATED [ChemIDplus:]
synonym: "Pimeloyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Pimeloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "6-Carboxyhexanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYCRXMTYUZDUGA-UYRKPTJQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57360
is_a: CHEBI:37555

[Term]
id: CHEBI:15485
name: 3-hydroxypimeloyl-CoA
alt_id: CHEBI:20077
alt_id: CHEBI:1551
alt_id: CHEBI:11834
def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxypimeloyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxypimelyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxypimelyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxypimeloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxypimeloyl-CoA" EXACT [UniProt:]
synonym: "C28H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGEBXBQECGWCRH-JXUSAFQPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57343
is_a: CHEBI:20060
is_a: CHEBI:37555

[Term]
id: CHEBI:36172
name: carboxy monocarboxylic acid
synonym: "carboxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:36166
name: 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
is_a: CHEBI:36172

[Term]
id: CHEBI:17333
name: chorismic acid
alt_id: CHEBI:23227
alt_id: CHEBI:3677
def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." []
synonym: "(3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" RELATED [IUPAC:]
synonym: "(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chorismic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36166
relationship: is_conjugate_acid_of CHEBI:29748

[Term]
id: CHEBI:18198
name: 4-amino-4-deoxychorismic acid
alt_id: CHEBI:1943
def: "A dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group." []
synonym: "(3R,4R)-4-amino-3-[(1-carboxyethenyl)oxy]cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADC" RELATED [KEGG COMPOUND:]
synonym: "C10H11NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58406
is_a: CHEBI:35692

[Term]
id: CHEBI:17582
name: isochorismic acid
alt_id: CHEBI:14464
alt_id: CHEBI:24883
alt_id: CHEBI:5997
def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." []
synonym: "(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isochorismic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTGWPRCCOQCMGE-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36166
relationship: is_conjugate_acid_of CHEBI:29780

[Term]
id: CHEBI:16257
name: 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid
alt_id: CHEBI:2104
alt_id: CHEBI:12097
alt_id: CHEBI:20533
alt_id: CHEBI:12094
def: "A phosphoshikimic acid that has formula C10H13O10P." []
synonym: "(3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O5-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:]
synonym: "5-O-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:]
synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:]
synonym: "O5-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:]
synonym: "C10H13O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUTYKIXIUDQOLK-PRJMDXOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36172
is_a: CHEBI:37412
relationship: is_conjugate_acid_of CHEBI:57701

[Term]
id: CHEBI:40580
name: (3R,4R)-1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-3-[(5S)-5-amino-5-carboxypentanamido]-4-sulfanylazetidin-2-one
is_a: CHEBI:36172
is_a: CHEBI:38777

[Term]
id: CHEBI:41824
name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid
is_a: CHEBI:55373
is_a: CHEBI:36172

[Term]
id: CHEBI:41254
name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
is_a: CHEBI:36055
is_a: CHEBI:36172

[Term]
id: CHEBI:43092
name: (2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:36172
is_a: CHEBI:49302
is_a: CHEBI:48875

[Term]
id: CHEBI:40779
name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875
is_a: CHEBI:36172

[Term]
id: CHEBI:40756
name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:36172
is_a: CHEBI:48875

[Term]
id: CHEBI:43502
name: 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]-1,2-thiazole-4-carboxylic acid 3,3-dioxide
is_a: CHEBI:48903
is_a: CHEBI:36172

[Term]
id: CHEBI:41857
name: (7S)-2-[(carboxycarbonyl)amino]-7-\{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl\}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
is_a: CHEBI:48910
is_a: CHEBI:36172
is_a: CHEBI:37947

[Term]
id: CHEBI:43485
name: \{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]-1,2-thiazol-2(1H)-yl\}acetic acid
is_a: CHEBI:48903
is_a: CHEBI:37716
is_a: CHEBI:36172

[Term]
id: CHEBI:36174
name: octenedioic acid
synonym: "octenedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:36279
name: oct-2-enedioic acid
is_a: CHEBI:36174

[Term]
id: CHEBI:36176
name: thiazolidinedicarboxylic acid
synonym: "thiazolidinedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:35622

[Term]
id: CHEBI:19686
name: 2-methylthiazolidine-2,4-dicarboxylic acid
is_a: CHEBI:36176

[Term]
id: CHEBI:7968
name: penicilloic acid
def: "A thiazolidinedicarboxylic acid obtained via hydrolysis of the beta-lactam ring of a penicillin." []
synonym: "penicilloic acids" RELATED [ChEBI:]
synonym: "C10H16N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36176
relationship: is_conjugate_acid_of CHEBI:62524

[Term]
id: CHEBI:60912
name: amoxicilloic acid
def: "A penicilloic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin." []
synonym: "(2R,4S)-2-[(R)-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N3O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHHKJQFIKHAUIA-MPPDQPJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7968

[Term]
id: CHEBI:61222
name: benzylpenicilloic acid
def: "A penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl." []
synonym: "D-benzylpenicilloic acid" RELATED [ChEBI:]
synonym: "4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid" RELATED [ChemIDplus:]
synonym: "(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7968
relationship: is_conjugate_acid_of CHEBI:61220

[Term]
id: CHEBI:36186
name: cyclobutanedicarboxylic acid
synonym: "cyclobutanedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:35691
name: cyclobutane-1,1-dicarboxylic acid
def: "A cyclobutanedicarboxylic acid that has formula C6H8O4." []
synonym: "H2cbdca" RELATED [IUPAC:]
synonym: "1,1-cyclobutanedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35694
is_a: CHEBI:36186

[Term]
id: CHEBI:26094
name: benzenedicarboxylic acid
synonym: "benzenedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:22712

[Term]
id: CHEBI:29069
name: phthalic acid
alt_id: CHEBI:44902
alt_id: CHEBI:26093
alt_id: CHEBI:8174
alt_id: CHEBI:14832
def: "A benzenedicarboxylic acid that has formula C8H6O4." []
synonym: "o-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-phthalic acid" RELATED [ChEBI:]
synonym: "PHTHALIC ACID" EXACT [PDBeChem:]
synonym: "1,2-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Phthalic acid" EXACT [KEGG COMPOUND:]
synonym: "phthalic acid" EXACT [UniProt:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30800
is_a: CHEBI:26094

[Term]
id: CHEBI:27600
name: 4-hydroxyphthalic acid
alt_id: CHEBI:20427
alt_id: CHEBI:1882
def: "A benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group." []
synonym: "4-hydroxybenzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)cc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWRVRCAFWBBXTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26094
is_a: CHEBI:33853

[Term]
id: CHEBI:17416
name: 3,4-dihydroxyphthalic acid
alt_id: CHEBI:19892
alt_id: CHEBI:11699
alt_id: CHEBI:1388
def: "A benzenedicarboxylic acid that has formula C8H6O6." []
synonym: "3,4-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyphthalic acid" EXACT [UniProt:]
synonym: "3,4-Dihydroxyphthalate" RELATED [KEGG COMPOUND:]
synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)c(O)c1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXGJCWSBOZXWOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58137
is_a: CHEBI:26094

[Term]
id: CHEBI:17199
name: 4,5-dihydroxyphthalic acid
alt_id: CHEBI:11924
alt_id: CHEBI:20273
alt_id: CHEBI:1746
def: "A benzenedicarboxylic acid that has formula C8H6O6." []
synonym: "4,5-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydroxyphthalic acid" EXACT [UniProt:]
synonym: "4,5-Dihydroxyphthalate" RELATED [KEGG COMPOUND:]
synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c(O)cc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZBCICVNBHNLTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58051
is_a: CHEBI:26094

[Term]
id: CHEBI:35484
name: phthalate ester
synonym: "phthalate esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:62732
is_a: CHEBI:22712

[Term]
id: CHEBI:34698
name: diethyl phthalate
def: "The diethyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus:]
synonym: "diethyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus:]
synonym: "Diethyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Ethyl phthalate" RELATED [ChemIDplus:]
synonym: "diethyl benzene-1,2-dicarboxylate" RELATED [ChEBI:]
synonym: "Phthalsaeurediaethylester" RELATED [ChemIDplus:]
synonym: "Diethyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "DEP" RELATED [ChEBI:]
synonym: "Diethyl o-phthalate" RELATED [ChemIDplus:]
synonym: "Phthalic acid diethyl ester" RELATED [ChemIDplus:]
synonym: "o-Bis(ethoxycarbonyl)benzene" RELATED [ChemIDplus:]
synonym: "1,2-Diethyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "C12H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccccc1C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLKPEMZONWLCSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:35459
name: diisononyl phthalate
def: "The diisononyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "Phthalic acid, diisononyl ester" RELATED [ChemIDplus:]
synonym: "Enj 2065" RELATED [ChemIDplus:]
synonym: "1,2-Benzenedicarboxylic acid, diisononyl ester" RELATED [ChemIDplus:]
synonym: "bis(7-methyloctyl) benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diisononyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "C26H42O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBGGXOJOCNVPFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:17747
name: bis(2-ethylhexyl) phthalate
alt_id: CHEBI:13911
alt_id: CHEBI:3116
alt_id: CHEBI:22889
def: "The bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid." []
synonym: "bis(2-ethylhexyl) benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di(2-ethylhexyl)orthophthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(2-ethylhexyl) o-phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Di(2-ethylhexyl)phthalate" RELATED [ChemIDplus:]
synonym: "Di-sec-octyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "DEHP" RELATED [ChemIDplus:]
synonym: "Diethylhexyl phthalate" RELATED [ChemIDplus:]
synonym: "Phthalic acid di(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "Di(ethylhexyl) phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Di-sec-octyl phthalate" RELATED [ChemIDplus:]
synonym: "2-Ethylhexyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "di-iso-Octyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Octyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(ethylhexyl) phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Di(2-ethylhexyl) o-phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "Phthalic acid bis(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(2-ethylhexyl)phthalate" RELATED [KEGG COMPOUND:]
synonym: "Dioctyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "C24H38O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJQHLKABXJIVAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:17243
name: mono(2-ethylhexyl) phthalate
alt_id: CHEBI:11575
alt_id: CHEBI:1094
def: "The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid." []
synonym: "monoethylhexyl phthalate" RELATED [ChemIDplus:]
synonym: "phthalic acid, 2-ethylhexyl ester" RELATED [ChemIDplus:]
synonym: "2-(2-ethylhexyloxycarbonyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mono-2-ethylhexyl phthalate" RELATED [ChemIDplus:]
synonym: "2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "mono(2-ethylhexyl)phthalate" RELATED [ChemIDplus:]
synonym: "(2-ethylhexyl) hydrogen phthalate" RELATED [ChemIDplus:]
synonym: "2-ethylhexyl hydrogen phthalate" RELATED [ChemIDplus:]
synonym: "MEHP" RELATED [NIST Chemistry WebBook:]
synonym: "mono-(2-ethylhexyl)phthalate" RELATED [ChemIDplus:]
synonym: "2-Ethylhexyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)COC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484
relationship: is_conjugate_acid_of CHEBI:58071
is_a: CHEBI:36244

[Term]
id: CHEBI:60069
name: dipropyl phthalate
def: "The dipropyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "di-n-propyl phthalate" RELATED [ChemIDplus:]
synonym: "Phthalic acid, dipropyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "dipropyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di-n-propylphthalate" RELATED [ChemIDplus:]
synonym: "DPP" RELATED [ChEBI:]
synonym: "1,2-benzenedicarboxylic acid dipropyl ester" RELATED [ChemIDplus:]
synonym: "Phthalic acid di-n-propyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C14H18O4" RELATED FORMULA [ChEBI:]
synonym: "CCCOC(=O)c1ccccc1C(=O)OCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQHNKCZKNAJROC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:34687
name: dibutyl phthalate
alt_id: CHEBI:535597
def: "The dibutyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "Dibutyl-o-phthalate" RELATED [ChemIDplus:]
synonym: "Di-n-butyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "n-Butyl phthalate" RELATED [ChemIDplus:]
synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "DBP" RELATED [ChEBI:]
synonym: "1,2-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus:]
synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus:]
synonym: "Phthalic acid dibutyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Dibutyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [ChemIDplus:]
synonym: "Benzenedicarboxylic acid dibutyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Dibutyl o-phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Phthalic acid di-n-butyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Dibutyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "Butyl phthalate" RELATED [ChemIDplus:]
synonym: "dibutyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOC(=O)c1ccccc1C(=O)OCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:34680
name: dipentyl phthalate
def: "The dipentyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "1,2-Benzenedicarboxylic acid dipentyl ester" RELATED [ChemIDplus:]
synonym: "DPP" RELATED [NIST Chemistry WebBook:]
synonym: "dipentyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalic acid diamyl ester" RELATED [ChemIDplus:]
synonym: "DPNP" RELATED [ChEBI:]
synonym: "Phthalic acid dipentyl ester" RELATED [ChemIDplus:]
synonym: "di-n-Amyl phthalate" RELATED [NIST Chemistry WebBook:]
synonym: "Diamyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "Amyl phthalate" RELATED [ChemIDplus:]
synonym: "Di-n-pentyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "C18H26O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCOC(=O)c1ccccc1C(=O)OCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPKKHRVROFYTEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:34677
name: diheptyl phthalate
def: "The diheptyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "DHPP" RELATED [ChEBI:]
synonym: "1,2-Benzenedicarboxylic acid diheptyl ester" RELATED [ChemIDplus:]
synonym: "Phthalic acid diheptyl ester" RELATED [ChemIDplus:]
synonym: "Di-n-heptyl phthalate" RELATED [KEGG COMPOUND:]
synonym: "Heptyl phthalate" RELATED [ChemIDplus:]
synonym: "Di-n-Heptylphthalate" RELATED [ChemIDplus:]
synonym: "diheptyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H34O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQCXWCOOWVGKMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:60819
name: diphenyl phthalate
def: "The diphenyl ester of benzene-1,2-dicarboxylic acid." []
synonym: "1,2-Benzenedicarboxylic acid, 1,2-diphenyl ester" RELATED [ChemIDplus:]
synonym: "Phthalic acid, diphenyl ester" RELATED [SUBMITTER:]
synonym: "1,2-Benzenedicarboxylic acid, diphenyl ester" RELATED [SUBMITTER:]
synonym: "diphenyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenyl benzene-1,2-dicarboxylate" RELATED [SUBMITTER:]
synonym: "C20H14O4" RELATED FORMULA [ChEBI:]
synonym: "O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWNAQMUDCDVSLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35484

[Term]
id: CHEBI:15702
name: terephthalic acid
alt_id: CHEBI:26870
alt_id: CHEBI:9452
def: "Aromatic dicarboxylic acid. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids." []
synonym: "p-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "terephthalic acid" EXACT [IUPAC:]
synonym: "para-benzenedicarboxylic acid" RELATED [ChEBI:]
synonym: "TPA" RELATED [NIST Chemistry WebBook:]
synonym: "benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terephthalic acid" EXACT [KEGG COMPOUND:]
synonym: "1,4-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26094
relationship: is_conjugate_acid_of CHEBI:30801

[Term]
id: CHEBI:30802
name: isophthalic acid
def: "Aromatic dicarboxylic acid. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids." []
synonym: "benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "meta-benzenedicarboxylic acid" RELATED [ChEBI:]
synonym: "IPA" RELATED [NIST Chemistry WebBook:]
synonym: "C8H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26094
relationship: is_conjugate_acid_of CHEBI:30804

[Term]
id: CHEBI:19643
name: 2-hydroxyisophthalic acid
alt_id: CHEBI:34290
def: "A benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group." []
synonym: "2-hydroxybenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-1,3-benzenedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVDGHGISNBRCAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:26094

[Term]
id: CHEBI:38218
name: isophthalonitrile
def: "A nitrile that has formula C8H4N2." []
synonym: "benzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Dicyanobenzene" RELATED [ChemIDplus:]
synonym: "3-Cyanobenzonitrile" RELATED [ChemIDplus:]
synonym: "1,3-Benzenedicarbonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Isophthalodinitrile" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Dicyanobenzene" RELATED [ChemIDplus:]
synonym: "IPN" RELATED [NIST Chemistry WebBook:]
synonym: "C8H4N2" RELATED FORMULA [ChemIDplus:]
synonym: "N#Cc1cccc(c1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LAQPNDIUHRHNCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:3639
name: chlorothalonil
def: "An organochlorine compound that has formula C8Cl4N2." []
synonym: "m-Tetrachlorophthalonitrile" RELATED [ChemIDplus:]
synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" RELATED [ChemIDplus:]
synonym: "1,3-Dicyanotetrachlorobenzene" RELATED [ChemIDplus:]
synonym: "Daconil" RELATED [KEGG COMPOUND:]
synonym: "m-TCPN" RELATED [ChemIDplus:]
synonym: "meta-TCPN" RELATED [ChemIDplus:]
synonym: "meta-Tetrachlorophthalodinitrile" RELATED [ChemIDplus:]
synonym: "Chlorothalonil" EXACT [KEGG COMPOUND:]
synonym: "Tetrachloroisophthalonitrile" RELATED [KEGG COMPOUND:]
synonym: "C8Cl4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRQQGFGUEAVUIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:36194
name: cyclohexadienedicarboxylic acid
synonym: "cyclohexadienedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:15564
name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
alt_id: CHEBI:217
alt_id: CHEBI:12796
alt_id: CHEBI:23295
alt_id: CHEBI:10828
alt_id: CHEBI:10892
alt_id: CHEBI:18573
def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." []
synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Terephthalate-1,2-cis-dihydrodiol" RELATED [KEGG COMPOUND:]
synonym: "(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [ChEBI:]
synonym: "(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [ChEBI:]
synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [ChEBI:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKFMEOHAOCKDOL-YLWLKBPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36194
relationship: is_conjugate_acid_of CHEBI:57412

[Term]
id: CHEBI:17692
name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid
alt_id: CHEBI:26091
alt_id: CHEBI:12804
alt_id: CHEBI:10476
def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." []
synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT [UniProt:]
synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Phthalate-4,5-cis-dihydrodiol" RELATED [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFSRJRFDIILHFC-OLQVQODUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36194
relationship: is_conjugate_acid_of CHEBI:58237

[Term]
id: CHEBI:36197
name: pyrandicarboxylic acid
synonym: "pyrandicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26407

[Term]
id: CHEBI:17872
name: 2-oxo-2H-pyran-4,6-dicarboxylic acid
alt_id: CHEBI:1275
alt_id: CHEBI:11655
alt_id: CHEBI:19774
def: "A pyrandicarboxylic acid that has formula C7H4O6." []
synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Pyrone-4,6-dicarboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT [UniProt:]
synonym: "C7H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(oc(=O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRMXCPVFSJVVCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36197
relationship: is_conjugate_acid_of CHEBI:58304

[Term]
id: CHEBI:28383
name: alpha,omega-dicarboxylic acid
alt_id: CHEBI:22361
alt_id: CHEBI:13780
alt_id: CHEBI:10197
synonym: "alpha,omega-dicarboxylic acids" RELATED [ChEBI:]
synonym: "alphaomega-dicarboxylic acid" RELATED [UniProt:]
synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:35692

[Term]
id: CHEBI:37555
name: omega-carboxyacyl-CoA
alt_id: CHEBI:13782
alt_id: CHEBI:10614
alt_id: CHEBI:25688
is_a: CHEBI:17984

[Term]
id: CHEBI:34528
name: adipoyl-CoA
def: "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of adipic acid." []
synonym: "5-Carboxypentanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "5-carboxypentanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adipyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "adipoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C27H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPNAEHGLBRRCGL-BIEWRJSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37555

[Term]
id: CHEBI:49179
name: cis-3,4-didehydroadipoyl-CoA
def: "A cis-3-enoyl-CoA that has formula C27H42N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3,4-dehydroadipyl-CoA" RELATED [ChEBI:]
synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYSXESTVCZRDBA-LNGKRSAJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58786
is_a: CHEBI:27773

[Term]
id: CHEBI:49180
name: cis-3,4-didehydroadipoyl-CoA semialdehyde
def: "A cis-3-enoyl-CoA that has formula C27H42N7O18P3S." []
synonym: "3,4-dehydroadipyl-CoA semialdehyde" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTYJHFRYROLBDM-YINSCCIPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58787
is_a: CHEBI:27773

[Term]
id: CHEBI:49295
name: trans-2,3-didehydroadipoyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2,3-didehydroadipic acid." []
synonym: "(E)-3,4-dehydroadipoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFXICKRXPZTFPB-KCQRSJHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:49303
name: 2-hydroxyadipoyl-CoA
def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid." []
synonym: "beta-hydroxyadipoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-2-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZNDBGBQXVQBCM-XMWLYHNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:49304
name: 5-oxo-furan-2-acetyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyadipoyl-CoA lactone" RELATED [ChEBI:]
synonym: "5-oxo-furan-2-ethanoyl-CoA" RELATED [ChEBI:]
synonym: "5-oxo-furan-2-acetyl-coenzyme A" RELATED [ChEBI:]
synonym: "5-oxo-furan-2-ethanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-hydroxyadipyl-CoA lactone" RELATED [ChEBI:]
synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTLIHRNVJLBCQK-FOLKQPSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
is_a: CHEBI:37581

[Term]
id: CHEBI:11814
name: 3-hydroxy-3-methylglutaryl-CoA
def: "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:]
synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA" RELATED [ChEBI:]
synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CABVTRNMFUVUDM-SJBCKIPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37555
is_a: CHEBI:20060

[Term]
id: CHEBI:15467
name: (3S)-3-hydroxy-3-methylglutaryl-CoA
alt_id: CHEBI:61659
alt_id: CHEBI:18747
alt_id: CHEBI:392
alt_id: CHEBI:11045
def: "A 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration." []
synonym: "HMG-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Hydroxymethylglutaryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "HMG-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Hydroxymethylglutaroyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "C27H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CABVTRNMFUVUDM-VRHQGPGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11814
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:43074

[Term]
id: CHEBI:15380
name: succinyl-CoA
alt_id: CHEBI:10746
alt_id: CHEBI:45541
alt_id: CHEBI:9310
alt_id: CHEBI:15127
alt_id: CHEBI:26811
def: "An omega-carboxyacyl-CoA having succinoyl as the S-acyl component." []
synonym: "Succinyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "S-(Hydrogen succinyl)coenzyme A" RELATED [ChemIDplus:]
synonym: "S-(3-carboxypropionyl)-coenzyme-A" RELATED [ChEBI:]
synonym: "Coenzyme A, S-(hydrogen butanedioate)" RELATED [ChemIDplus:]
synonym: "S-(3-carboxy-propionyl)-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(3-Carboxy-propionyl)-coenzym-A" RELATED [ChEBI:]
synonym: "S-(hydrogen succinyl)-CoA" RELATED [ChEBI:]
synonym: "succinyl-CoA" EXACT [JCBN:]
synonym: "SUCCINYL-COENZYME A" RELATED [PDBeChem:]
synonym: "Succinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Succinyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNOYUJKHFWYWIR-ITIYDSSPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57292
is_a: CHEBI:37555

[Term]
id: CHEBI:22746
name: 2-benzylsuccinyl-CoA
def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid." []
synonym: "2-benzylsuccinyl-CoA" EXACT [ChEBI:]
synonym: "Benzylsuccinyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-benzylsuccinoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-benzylsuccinyl-coenzyme A" RELATED [ChEBI:]
synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-OUDFDEKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37555

[Term]
id: CHEBI:10970
name: (R)-2-benzylsuccinyl-CoA
def: "The (R)-enantiomer of 2-benzylsuccinyl-CoA." []
synonym: "(R)-2-benzylsuccinyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Benzylsuccinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-PDQACDDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22746
relationship: is_conjugate_acid_of CHEBI:57253

[Term]
id: CHEBI:15535
name: oxalyl-CoA
alt_id: CHEBI:25738
alt_id: CHEBI:7817
alt_id: CHEBI:49814
alt_id: CHEBI:14707
def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxalyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20-oic acid 3,5-dioxide (non-preferred name)" RELATED [PDBeChem:]
synonym: "OXALYL-COENZYME A" RELATED [PDBeChem:]
synonym: "C23H36N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVXMZFTWJVBUHP-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57388
is_a: CHEBI:37555

[Term]
id: CHEBI:15524
name: glutaryl-CoA
alt_id: CHEBI:5436
alt_id: CHEBI:24332
alt_id: CHEBI:14326
def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid." []
synonym: "coenzyme A, S-(hydrogen pentanedioate)" RELATED [ChemIDplus:]
synonym: "glutaryl-coenzyme A" RELATED [ChEBI:]
synonym: "4-carboxybutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxybutanoyl-CoA" RELATED [ChEBI:]
synonym: "Glutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYKWLIJQEHRDNH-CKRMAKSASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57378
is_a: CHEBI:37555

[Term]
id: CHEBI:28578
name: 2-hydroxyglutaryl-CoA
alt_id: CHEBI:19639
alt_id: CHEBI:1161
def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyglutaryl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Hydroxyglutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITRSBJZNLOYNNR-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:27969
name: mesaconyl-CoA
alt_id: CHEBI:25201
alt_id: CHEBI:6774
def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylfumaroyl-CoA" RELATED [ChEBI:]
synonym: "2-methylfumaroyl-coenzyme A" RELATED [ChEBI:]
synonym: "mesaconyl-coenzyme A" RELATED [ChEBI:]
synonym: "Mesaconyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVBVWNJPMXCQJE-CBBDEUQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37555

[Term]
id: CHEBI:60907
name: (2S)-ethylmalonyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid." []
synonym: "(2S)-2-ethylmalonyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-ethylmalonyl-CoA" RELATED [ChEBI:]
synonym: "(S)-ethylmalonyl-CoA" RELATED [ChEBI:]
synonym: "(2S)-ethylmalonyl coenzyme A" RELATED [ChEBI:]
synonym: "(S)-ethylmalonyl coenzyme A" RELATED [ChEBI:]
synonym: "C26H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUGZQVCBBBEZQE-UQCJFRAESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60909
is_a: CHEBI:37555

[Term]
id: CHEBI:41865
name: sebacic acid
alt_id: CHEBI:41860
alt_id: CHEBI:9071
def: "An alpha,omega-dicarboxylic acid that has formula C10H18O4." []
synonym: "SEBACIC ACID" EXACT [PDBeChem:]
synonym: "1,10-decanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Sebacinsaeure" RELATED [ChEBI:]
synonym: "Decanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "decanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sebacic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H18O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41808
is_a: CHEBI:28383

[Term]
id: CHEBI:30794
name: malonic acid
alt_id: CHEBI:6660
alt_id: CHEBI:25132
alt_id: CHEBI:44060
def: "An alpha,omega-dicarboxylic acid that has formula C3H4O4." []
synonym: "HOOC-CH2-COOH" RELATED [IUPAC:]
synonym: "H2malo" RELATED [IUPAC:]
synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Malonic acid" EXACT [KEGG COMPOUND:]
synonym: "MALONIC ACID" EXACT [PDBeChem:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383
relationship: is_conjugate_acid_of CHEBI:30795

[Term]
id: CHEBI:16513
name: hydroxymalonic acid
alt_id: CHEBI:19646
alt_id: CHEBI:5808
alt_id: CHEBI:1163
alt_id: CHEBI:26851
def: "A dicarboxylic acid that has formula C3H4O5." []
synonym: "2-hydroxypropanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxypropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tartronic acid" RELATED [KEGG COMPOUND:]
synonym: "Hydroxymalonic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Tartronic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxymalonic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:30844

[Term]
id: CHEBI:30860
name: methylmalonic acid
alt_id: CHEBI:25319
alt_id: CHEBI:42270
alt_id: CHEBI:6881
def: "A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group." []
synonym: "2-methylmalonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-methylmalonic acid" RELATED [ChEBI:]
synonym: "methylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "METHYLMALONIC ACID" EXACT [PDBeChem:]
synonym: "Methylmalonic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30861
is_a: CHEBI:35692

[Term]
id: CHEBI:15849
name: aryl(methyl)malonic acid
alt_id: CHEBI:11528
alt_id: CHEBI:1024
alt_id: CHEBI:19477
synonym: "aryl(methyl)malonic acids" RELATED [ChEBI:]
synonym: "2-aryl-2-methylmalonic acid" RELATED [UniProt:]
synonym: "2-Aryl-2-methylmalonate" RELATED [KEGG COMPOUND:]
synonym: "C4H5O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC([*])(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58948

[Term]
id: CHEBI:49099
name: methyl(phenyl)malonic acid
def: "An aryl(methyl)malonic acid that has formula C10H10O4." []
synonym: "methyl(phenyl)propanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIWBCMGFBNMOMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15849

[Term]
id: CHEBI:6047
name: isoprothiolane
def: "A malonate ester that has formula C12H18O4S2." []
synonym: "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-isopropyl 1,3-dithiolane-2-ylidenemalonate" RELATED [NIST Chemistry WebBook:]
synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" RELATED [ChemIDplus:]
synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" RELATED [NIST Chemistry WebBook:]
synonym: "Isoprothiolane" EXACT [KEGG COMPOUND:]
synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" RELATED [IUPAC:]
synonym: "C12H18O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHLMYOGRXOCSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38079
is_a: CHEBI:38083
is_a: CHEBI:39192

[Term]
id: CHEBI:6048
name: isoprothiolane sulfoxide
def: "A sulfoxide that has formula C12H18O5S2." []
synonym: "Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide" RELATED [KEGG COMPOUND:]
synonym: "di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoprothiolane sulfoxide" EXACT [KEGG COMPOUND:]
synonym: "2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate" RELATED [IUPAC:]
synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide" RELATED [ChemIDplus:]
synonym: "diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate" RELATED [ChEBI:]
synonym: "C12H18O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFQQZUBSEINSSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:33186
name: malononitrile
def: "A nitrile that has formula C3H2N2." []
synonym: "dicyanomethane" RELATED [NIST Chemistry WebBook:]
synonym: "dicyanmethane" RELATED [ChemIDplus:]
synonym: "propanedinitrile" RELATED [NIST Chemistry WebBook:]
synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Malonsaeuredinitril" RELATED [ChEBI:]
synonym: "C3H2N2" RELATED FORMULA [ChEBI:]
synonym: "N#CCC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2N2/c4-2-1-3-5/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:33188
name: iminomalononitrile
def: "A ketimine that has formula C3HN3." []
synonym: "iminomalononitrile" EXACT [IUPAC:]
synonym: "carbonimidoyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NC-C(=NH)-CN" RELATED [IUPAC:]
synonym: "C3HN3" RELATED FORMULA [ChEBI:]
synonym: "[H]N=C(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3HN3/c4-1-3(6)2-5/h6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKUHPXMDZYYZBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33272

[Term]
id: CHEBI:38083
name: malonate ester
def: "An ester of malonic acid; any compound containing a malonate ester skeleton." []
synonym: "malonates" RELATED [ChEBI:]
synonym: "malonate" RELATED [ChEBI:]
synonym: "malonate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:59734
name: tosylmalonate ester
def: "A malonate ester containing a tosylate (toluene-p-sulfonate) group." []
synonym: "tosylmalonate esters" RELATED [ChEBI:]
synonym: "p-tolylsulfonylmalonates" RELATED [ChEBI:]
synonym: "p-tolylsulfonylmalonate esters" RELATED [ChEBI:]
synonym: "tosylmalonate" RELATED [ChEBI:]
synonym: "tosylmalonates" RELATED [ChEBI:]
synonym: "toluene-p-sulfonylmalonate esters" RELATED [ChEBI:]
synonym: "toluene-p-sulfonylmalonate" RELATED [ChEBI:]
synonym: "toluene-p-sulfonylmalonates" RELATED [ChEBI:]
synonym: "p-tolylsulfonylmalonate" RELATED [ChEBI:]
synonym: "toluene-p-sulfonylmalonate ester" RELATED [ChEBI:]
synonym: "p-tolylsulfonylmalonate ester" RELATED [ChEBI:]
is_a: CHEBI:38083

[Term]
id: CHEBI:59736
name: trans-cinnamyl methyl 2-tosylmalonate
def: "A tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl." []
synonym: "(E)-cinnamyl methyl tosylmalonate" RELATED [ChEBI:]
synonym: "methyl (2E)-3-phenylprop-2-en-1-yl [(4-methylphenyl)sulfonyl]propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (2E)-3-phenylprop-2-en-1-yl (4-methylbenzenesulfonyl)propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-cinnamyl methyl 2-tosylmalonate" RELATED [ChEBI:]
synonym: "C20H20O6S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(C(=O)OC\\C=C\\c1ccccc1)S(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOZRSGUDLCETGJ-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59734

[Term]
id: CHEBI:49049
name: 3-oxo-3-ureidopropanoic acid
alt_id: CHEBI:49047
alt_id: CHEBI:49048
def: "The ureido derivative of malonic acid." []
synonym: "3-Oxo-3-ureidopropanoate" RELATED [KEGG COMPOUND:]
synonym: "Malonuric acid" RELATED [KEGG COMPOUND:]
synonym: "3-(carbamoylamino)-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCUUMUFWVSUBOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:58775

[Term]
id: CHEBI:30832
name: adipic acid
alt_id: CHEBI:22268
alt_id: CHEBI:2489
def: "An alpha,omega-dicarboxylic acid that has formula C6H10O4." []
synonym: "hexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-butanedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "adipinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Adipinsaeure" RELATED [ChEBI:]
synonym: "adipic acid" EXACT [IUPAC:]
synonym: "1,6-hexanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383
relationship: is_conjugate_acid_of CHEBI:30833

[Term]
id: CHEBI:17023
name: 2-hydroxyadipic acid
alt_id: CHEBI:19627
alt_id: CHEBI:11590
alt_id: CHEBI:1145
def: "An adipic acid derivative having a 2-hydroxy substituent." []
synonym: "2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxyhexanedioic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxyadipic acid" EXACT [UniProt:]
synonym: "2-Hydroxyadipate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:57987

[Term]
id: CHEBI:55541
name: (R)-2-hydroxyadipic acid
def: "An adipic acid derivative having a (2R)-hydroxy substituent." []
synonym: "(2R)-2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17023
relationship: is_conjugate_acid_of CHEBI:55543

[Term]
id: CHEBI:9300
name: suberic acid
def: "An alpha,omega-dicarboxylic acid that has formula C8H14O4." []
synonym: "octanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cork acid" RELATED [KEGG COMPOUND:]
synonym: "hexamethylenedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "Octanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "1,8-Octanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Korksaeure" RELATED [ChEBI:]
synonym: "1,6-dicarboxyhexane" RELATED [NIST Chemistry WebBook:]
synonym: "Suberinsaeure" RELATED [ChEBI:]
synonym: "1,6-Hexanedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "octane-1,8-dioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Oktandisaeure" RELATED [ChEBI:]
synonym: "Suberic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383

[Term]
id: CHEBI:48131
name: azelaic acid
alt_id: CHEBI:40912
alt_id: CHEBI:2949
def: "An alpha,omega-dicarboxylic acid that has formula C9H16O4." []
synonym: "Azelex" RELATED BRAND_NAME [DrugBank:]
synonym: "Skinoren" RELATED BRAND_NAME [DrugBank:]
synonym: "Finacea" RELATED BRAND_NAME [DrugBank:]
synonym: "AZELAIC ACID" EXACT [PDBeChem:]
synonym: "1,7-dicarboxyheptane" RELATED [NIST Chemistry WebBook:]
synonym: "n-nonanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acide azelaique" RELATED [ChemIDplus:]
synonym: "acidum azelaicum" RELATED [ChemIDplus:]
synonym: "nonanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anchoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,9-nonanedioic acid" RELATED [ChemIDplus:]
synonym: "Azelaic acid" EXACT [KEGG COMPOUND:]
synonym: "1,7-Heptanedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Azelainsaeure" RELATED [ChEBI:]
synonym: "Nonandisaeure" RELATED [ChEBI:]
synonym: "lepargylic acid" RELATED [ChemIDplus:]
synonym: "Nonanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H16O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383

[Term]
id: CHEBI:4676
name: dodecanedioic acid
def: "An alpha,omega-dicarboxylic acid that has formula C12H22O4." []
synonym: "1,10-decanedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "decamethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Dodecanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "1,10-dicarboxydecane" RELATED [ChemIDplus:]
synonym: "dodecanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,12-dodecanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C12H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383

[Term]
id: CHEBI:17859
name: glutaric acid
alt_id: CHEBI:5434
alt_id: CHEBI:43097
alt_id: CHEBI:24330
def: "An alpha,omega-dicarboxylic acid that has formula C5H8O4." []
synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-pentanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Glutarsaeure" RELATED [ChEBI:]
synonym: "1,3-Propanedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Pentanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Glutaric acid" EXACT [KEGG COMPOUND:]
synonym: "GLUTARIC ACID" EXACT [PDBeChem:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35907
is_a: CHEBI:28383

[Term]
id: CHEBI:17084
name: 2-hydroxyglutaric acid
alt_id: CHEBI:1160
def: "A 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group." []
synonym: "2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyglutaric acid" EXACT [ChemIDplus:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36149
is_a: CHEBI:50263

[Term]
id: CHEBI:32796
name: (R)-2-hydroxyglutaric acid
alt_id: CHEBI:18651
alt_id: CHEBI:339
alt_id: CHEBI:310
def: "A 2-hydroxyglutaric acid that has formula C5H8O5." []
synonym: "(2R)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Hydroxyglutarate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17084

[Term]
id: CHEBI:32797
name: (S)-2-hydroxyglutaric acid
alt_id: CHEBI:18739
alt_id: CHEBI:380
def: "A 2-hydroxyglutaric acid that has formula C5H8O5." []
synonym: "(2S)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17084

[Term]
id: CHEBI:17207
name: 2-methylideneglutaric acid
alt_id: CHEBI:1205
alt_id: CHEBI:11621
alt_id: CHEBI:19699
def: "A dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position." []
synonym: "2-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyleneglutarate" RELATED [KEGG COMPOUND:]
synonym: "2-methylideneglutaric acid" EXACT [UniProt:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNNYYIZGGDCHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58056
is_a: CHEBI:35692

[Term]
id: CHEBI:16831
name: 3-hydroxy-3-methylglutaric acid
alt_id: CHEBI:18746
alt_id: CHEBI:391
alt_id: CHEBI:1524
alt_id: CHEBI:11044
alt_id: CHEBI:20043
alt_id: CHEBI:43804
def: "A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group." []
synonym: "meglutol" RELATED [ChemIDplus:]
synonym: "beta-hydroxy-beta-methylglutaric acid" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-Hydroxy-3-methylglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-Meglutol" RELATED [KEGG COMPOUND:]
synonym: "Meglutol" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-3-methylpentanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Hydroxy-beta-methylglutaric acid" RELATED [KEGG COMPOUND:]
synonym: "Dicrotalic acid" RELATED [KEGG COMPOUND:]
synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" RELATED [PDBeChem:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30920
is_a: CHEBI:35692
is_a: CHEBI:61355
is_a: CHEBI:26878

[Term]
id: CHEBI:47236
name: (2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy\}propyl)pentanedioate
is_a: CHEBI:38338
is_a: CHEBI:37141

[Term]
id: CHEBI:49075
name: 2-formylglutaric acid
def: "The 2-formyl derivative of glutaric acid." []
synonym: "2-Formylglutarate" RELATED [KEGG COMPOUND:]
synonym: "2-formylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUKFRCHLYPKSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58776
is_a: CHEBI:35692

[Term]
id: CHEBI:49077
name: 2-hydroxymethylglutaric acid
def: "The 2-hydroxymethyl derivative of glutaric acid." []
synonym: "2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58777
is_a: CHEBI:35692

[Term]
id: CHEBI:49076
name: (S)-2-hydroxymethylglutaric acid
def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." []
synonym: "(S)-2-(Hydroxymethyl)glutarate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49077

[Term]
id: CHEBI:49078
name: (R)-2-hydroxymethylglutaric acid
def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." []
synonym: "(2R)-2-(hydroxymethyl)pentanedioic acid" RELATED [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49077

[Term]
id: CHEBI:28791
name: isoglutamic acid
alt_id: CHEBI:24896
alt_id: CHEBI:6018
def: "A 1,5-dicarboxylic acid compound having a 3-amino substituent." []
synonym: "3-Aminoglutarate" RELATED [ChemIDplus:]
synonym: "beta-Glutamic acid" RELATED [ChemIDplus:]
synonym: "beta-Aminoglutaric acid" RELATED [ChemIDplus:]
synonym: "3-Aminoglutaric acid" RELATED [ChemIDplus:]
synonym: "3-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoglutamate" RELATED [KEGG COMPOUND:]
synonym: "3-Aminopentanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Isoglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBJIPMIXTXKYLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:15741
name: succinic acid
alt_id: CHEBI:45639
alt_id: CHEBI:22943
alt_id: CHEBI:9304
alt_id: CHEBI:26807
def: "An alpha,omega-dicarboxylic acid that has formula C4H6O4." []
synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butandisaeure" RELATED [ChemIDplus:]
synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "asuccin" RELATED [NIST Chemistry WebBook:]
synonym: "Bernsteinsaeure" RELATED [ChEBI:]
synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC:]
synonym: "acide butanedioique" RELATED [ChEBI:]
synonym: "acidum succinicum" RELATED [ChemIDplus:]
synonym: "spirit of amber" RELATED [ChEBI:]
synonym: "acide succinique" RELATED [ChEBI:]
synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amber acid" RELATED [NIST Chemistry WebBook:]
synonym: "SUCCINIC ACID" EXACT [PDBeChem:]
synonym: "Ethylenesuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "Succinic acid" EXACT [KEGG COMPOUND:]
synonym: "Butanedionic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383
relationship: is_conjugate_acid_of CHEBI:30779

[Term]
id: CHEBI:16216
name: 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid
alt_id: CHEBI:19412
alt_id: CHEBI:972
alt_id: CHEBI:11475
alt_id: CHEBI:11472
def: "A dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group." []
synonym: "2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [KEGG COMPOUND:]
synonym: "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate" RELATED [KEGG COMPOUND:]
synonym: "C8H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC=C(C(CO)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHXUWJPOOLFBAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19418
is_a: CHEBI:35692
is_a: CHEBI:15734
is_a: CHEBI:61355

[Term]
id: CHEBI:16253
name: 2-(acetamidomethylidene)succinic acid
alt_id: CHEBI:970
alt_id: CHEBI:19413
alt_id: CHEBI:11473
def: "A dicarboxylic acid that has formula C7H9NO5." []
synonym: "2-(acetamidomethylidene)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Acetamidomethylene)succinate" RELATED [KEGG COMPOUND:]
synonym: "2-(acetamidomethylene)succinic acid" RELATED [UniProt:]
synonym: "C7H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N\\C=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPBSBMPDIRRVGP-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57698
is_a: CHEBI:35692

[Term]
id: CHEBI:16093
name: 2-methylene-3-methylsuccinic acid
alt_id: CHEBI:14601
alt_id: CHEBI:6878
alt_id: CHEBI:19698
alt_id: CHEBI:11620
def: "A dicarboxylic acid that has formula C6H8O4." []
synonym: "2-methyl-3-methylidenebutanedoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylitaconate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylene-3-methylsuccinate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFHMLDRUVYBGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57637
is_a: CHEBI:35692

[Term]
id: CHEBI:16054
name: 2-benzylsuccinic acid
alt_id: CHEBI:22751
alt_id: CHEBI:13891
alt_id: CHEBI:3059
def: "A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent." []
synonym: "beta-carboxybenzenebutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(phenylmethyl)butanedioic acid" RELATED [ChemIDplus:]
synonym: "benzylsuccinic acid" RELATED [ChemIDplus:]
synonym: "2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-benzylsuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-benzylsuccinic acid" EXACT [UniProt:]
synonym: "D,L-Benzylsuccinic Acid" RELATED [KEGG COMPOUND:]
synonym: "Benzylsuccinate" RELATED [KEGG COMPOUND:]
synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57621
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58692

[Term]
id: CHEBI:41241
name: (R)-2-benzylsuccinic acid
alt_id: CHEBI:41240
alt_id: CHEBI:10969
def: "The (R)-enantiomer of 2-benzylsuccinic acid." []
synonym: "L-BENZYLSUCCINIC ACID" RELATED [PDBeChem:]
synonym: "(2R)-2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-benzylsuccinic acid" RELATED [IUPAC:]
synonym: "C11H12O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16054

[Term]
id: CHEBI:17040
name: (carboxymethoxy)succinic acid
alt_id: CHEBI:23032
alt_id: CHEBI:13946
alt_id: CHEBI:3409
def: "The carboxymethoxy derivative of succinic acid." []
synonym: "2-(carboxymethoxy)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(carboxymethoxy)succinic acid" EXACT [UniProt:]
synonym: "(Carboxymethoxy) succinic acid" RELATED [KEGG COMPOUND:]
synonym: "Carboxymethyloxysuccinate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIOXZGOUEYHNBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57992

[Term]
id: CHEBI:23711
name: diethyl 2-methyl-3-hydroxysuccinate
is_a: CHEBI:36181

[Term]
id: CHEBI:17132
name: diethyl (2R,3R)-2-hydroxy-3-methylsuccinate
alt_id: CHEBI:4521
alt_id: CHEBI:14140
alt_id: CHEBI:23707
def: "A diethyl 2-methyl-3-hydroxysuccinate that has formula C9H16O5." []
synonym: "diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" RELATED [KEGG COMPOUND:]
synonym: "C9H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNVUFOXAXGOVFT-RNFRBKRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23711

[Term]
id: CHEBI:27853
name: diethyl (2S,3R)-2-methyl-3-hydroxysuccinate
alt_id: CHEBI:4522
alt_id: CHEBI:23708
is_a: CHEBI:23711

[Term]
id: CHEBI:30838
name: itaconic acid
alt_id: CHEBI:24933
alt_id: CHEBI:6074
def: "A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group." []
synonym: "2-methylidenebutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylenesuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-propene-1,2-dicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "methylenebutanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "propylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Itaconic acid" EXACT [KEGG COMPOUND:]
synonym: "Methylenesuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:17240

[Term]
id: CHEBI:15919
name: N(6)-(1,2-dicarboxyethyl)-AMP
alt_id: CHEBI:7405
alt_id: CHEBI:12657
alt_id: CHEBI:21857
alt_id: CHEBI:12656
def: "The N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate." []
synonym: "N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenylosuccinate" RELATED [KEGG COMPOUND:]
synonym: "Adenylosuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "N6-(1,2-Dicarboxyethyl)-AMP" RELATED [KEGG COMPOUND:]
synonym: "N6-(1,2-dicarboxyethyl)-AMP" RELATED [ChEBI:]
synonym: "C14H18N5O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57567
is_a: CHEBI:37021

[Term]
id: CHEBI:15900
name: trans-2,3-epoxysuccinic acid
alt_id: CHEBI:10707
alt_id: CHEBI:27044
alt_id: CHEBI:12860
def: "The trans-2,3-epoxy derivative of succinic acid." []
synonym: "rel-(2R,3R)-oxirane-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-Epoxysuccinate" RELATED [KEGG COMPOUND:]
synonym: "trans-2,3-epoxysuccinate" RELATED [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1O[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCEMCPAKSGRHCN-JCYAYHJZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57558
is_a: CHEBI:32955

[Term]
id: CHEBI:6650
name: malic acid
def: "A 2-hydroxydicarboxylic acid that has formula C4H6O5." []
synonym: "Malic acid" EXACT [KEGG COMPOUND:]
synonym: "Aepfelsaeure" RELATED [ChEBI:]
synonym: "H2mal" RELATED [IUPAC:]
synonym: "apple acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15595
is_a: CHEBI:50263

[Term]
id: CHEBI:30796
name: (R)-malic acid
alt_id: CHEBI:42060
alt_id: CHEBI:342
alt_id: CHEBI:18686
def: "A malic acid that has formula C4H6O5." []
synonym: "(2R)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-malic acid" RELATED [ChEBI:]
synonym: "(+)-D-malic acid" RELATED [ChEBI:]
synonym: "2-HYDROXY-SUCCINIC ACID" RELATED [PDBeChem:]
synonym: "D-Malic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H6O5" RELATED FORMULA [ChEBI:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6650
relationship: is_conjugate_acid_of CHEBI:15588

[Term]
id: CHEBI:30797
name: (S)-malic acid
alt_id: CHEBI:18785
alt_id: CHEBI:423
def: "A malic acid that has formula C4H6O5." []
synonym: "(-)-L-malic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-malic acid" RELATED [ChEBI:]
synonym: "L-Malic acid" RELATED [KEGG COMPOUND:]
synonym: "L-2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "L-Apple acid" RELATED [KEGG COMPOUND:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6650
relationship: is_conjugate_acid_of CHEBI:15589

[Term]
id: CHEBI:15454
name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA
alt_id: CHEBI:10886
alt_id: CHEBI:207
alt_id: CHEBI:18565
alt_id: CHEBI:14572
def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid." []
synonym: "(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Malyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Malyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(3S)-3-Carboxy-3-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(3S)-3-Carboxy-3-hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H40N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJQWLHMLMCDAEL-ZTGLTYRUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57317
is_a: CHEBI:15455

[Term]
id: CHEBI:36188
name: malate ester
is_a: CHEBI:33308

[Term]
id: CHEBI:15584
name: citramalic acid
alt_id: CHEBI:3725
alt_id: CHEBI:23319
def: "A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group." []
synonym: "2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-2-methylbutanedioic acid" RELATED [ChEBI:]
synonym: "(+-)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:]
synonym: "2-Methylmalic acid" RELATED [KEGG COMPOUND:]
synonym: "Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-hydroxypyrotartaric acid" RELATED [ChEBI:]
synonym: "2-methylmalic acid" RELATED [ChEBI:]
synonym: "citramalic acids" RELATED [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:13997
is_a: CHEBI:50263
is_a: CHEBI:61355

[Term]
id: CHEBI:15586
name: D-citramalic acid
alt_id: CHEBI:315
alt_id: CHEBI:18563
def: "A citramalic acid that has formula C5H8O5." []
synonym: "(2R)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "(3R)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "D-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(3R)-Citramalic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-Methylmalic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15584
relationship: is_conjugate_acid_of CHEBI:30934

[Term]
id: CHEBI:29003
name: L-citramalic acid
alt_id: CHEBI:18570
alt_id: CHEBI:415
alt_id: CHEBI:385
alt_id: CHEBI:18776
def: "A citramalic acid that has formula C5H8O5." []
synonym: "(2S)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:]
synonym: "(S)-2-Hydroxy-2-methylsuccinic acid" RELATED [KEGG COMPOUND:]
synonym: "(3S)-Citramalic acid" RELATED [KEGG COMPOUND:]
synonym: "(3S)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "L-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Methylmalic acid" RELATED [KEGG COMPOUND:]
synonym: "L-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "S-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:]
synonym: "S-Citramalic acid" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15584
relationship: is_conjugate_base_of CHEBI:30936

[Term]
id: CHEBI:15590
name: 2,3-dimethylmalic acid
alt_id: CHEBI:11430
alt_id: CHEBI:889
alt_id: CHEBI:19323
def: "A 2-hydroxydicarboxylic acid that has formula C6H10O5." []
synonym: "2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dimethylmalic acid" EXACT [UniProt:]
synonym: "2,3-Dimethylmalate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTIIULQJLZEHGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50263

[Term]
id: CHEBI:15582
name: (2R,3S)-2,3-dimethylmalic acid
alt_id: CHEBI:183
alt_id: CHEBI:18543
alt_id: CHEBI:10857
def: "The (2R,3S)-diastereomer of 2,3-dimethylmalic acid." []
synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-Dimethylmalate" RELATED [KEGG COMPOUND:]
synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3-dimethylmalic acid" EXACT [UniProt:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(O)=O)[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTIIULQJLZEHGZ-AWFVSMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15590
relationship: is_conjugate_acid_of CHEBI:57422

[Term]
id: CHEBI:15587
name: (R)-3,3-dimethylmalic acid
alt_id: CHEBI:10978
alt_id: CHEBI:18658
alt_id: CHEBI:317
def: "The (R)-enantiomer of 3,3-dimethylmalic acid." []
synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3,3-dimethylmalic acid" EXACT [UniProt:]
synonym: "(R)-3,3-dimethylmalate" RELATED [ChEBI:]
synonym: "(R)-3,3-Dimethylmalate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSAIICDEQGEQBK-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57424
is_a: CHEBI:50263

[Term]
id: CHEBI:25312
name: 3-methylmalic acid
def: "A dicarboxylic acid that has formula C5H8O5." []
synonym: "2-hydroxy-3-methylsuccinic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylmalate" RELATED [ChemIDplus:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:23948
name: erythro-3-methylmalic acid
synonym: "rel-(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25312

[Term]
id: CHEBI:27394
name: D-erythro-3-methylmalic acid
alt_id: CHEBI:4271
alt_id: CHEBI:20924
def: "An erythro-3-methylmalic acid that has formula C5H8O5." []
synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-3-methylmalic acid" RELATED [UniProt:]
synonym: "D-erythro-3-Methylmalate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58511
is_a: CHEBI:23948

[Term]
id: CHEBI:50787
name: L-erythro-3-methylmalic acid
def: "An erythro-3-methylmalic acid that has formula C5H8O5." []
synonym: "(2S,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23948

[Term]
id: CHEBI:26982
name: threo-3-methylmalic acid
synonym: "rel-(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25312

[Term]
id: CHEBI:27736
name: D-threo-3-methylmalic acid
alt_id: CHEBI:21104
alt_id: CHEBI:4281
def: "A threo-3-methylmalic acid that has formula C5H8O5." []
synonym: "(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-3-Methylmalate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26982

[Term]
id: CHEBI:28456
name: L-threo-3-methylmalic acid
alt_id: CHEBI:21400
alt_id: CHEBI:6335
synonym: "C[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26982

[Term]
id: CHEBI:28635
name: 2-isopropylmalic acid
alt_id: CHEBI:11580
alt_id: CHEBI:11763
alt_id: CHEBI:19667
def: "A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group." []
synonym: "3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "alpha-isopropylmalic acid" RELATED [ChEBI:]
synonym: "alpha-isopropylmalate" RELATED [ChemIDplus:]
synonym: "2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-2-(1-methylethyl)butanedioic acid" RELATED [ChemIDplus:]
synonym: "3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28107
is_a: CHEBI:35692
is_a: CHEBI:61355
is_a: CHEBI:52618

[Term]
id: CHEBI:35128
name: (2S)-2-isopropylmalic acid
def: "A 2-isopropylmalic acid that has formula C7H12O5." []
synonym: "(2S)-2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:]
synonym: "(3S)-3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28635
relationship: is_conjugate_acid_of CHEBI:1178

[Term]
id: CHEBI:15583
name: (R)-2-ethylmalic acid
alt_id: CHEBI:10971
alt_id: CHEBI:18648
alt_id: CHEBI:308
def: "The (R)-enantiomer of 2-ethylmalic acid." []
synonym: "(2R)-2-ethyl-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-ethylmalic acid" EXACT [UniProt:]
synonym: "(R)-2-ethylmalate" RELATED [ChEBI:]
synonym: "(R)-2-Ethylmalate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVYGHRNLPUMVBU-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57423
is_a: CHEBI:50263

[Term]
id: CHEBI:15591
name: 3-ethylmalic acid
alt_id: CHEBI:11795
alt_id: CHEBI:1501
alt_id: CHEBI:20017
def: "The 2-hydroxy-3-ethyl derivative of succinic acid." []
synonym: "2-ethyl-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethylmalate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUCRENBZZQKFGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57425
is_a: CHEBI:50263

[Term]
id: CHEBI:28652
name: 2-propylmalic acid
alt_id: CHEBI:19770
alt_id: CHEBI:1270
alt_id: CHEBI:19771
def: "A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group." []
synonym: "2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-propylsuccinic acid" RELATED [ChEBI:]
synonym: "2-Propylmalic acid" EXACT [KEGG COMPOUND:]
synonym: "Malic acid, 2-propyl-" RELATED [KEGG COMPOUND:]
synonym: "2-Propylmalate" RELATED [KEGG COMPOUND:]
synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLURIVUFKOVPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:61355
is_a: CHEBI:52618

[Term]
id: CHEBI:27567
name: (R)-2-propylmalic acid
alt_id: CHEBI:307
alt_id: CHEBI:18647
def: "A 2-propylmalic acid that has formula C7H12O5." []
synonym: "(2R)-2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-(n-Propyl)-malate" RELATED [KEGG COMPOUND:]
synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLURIVUFKOVPER-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28652

[Term]
id: CHEBI:30850
name: 3-propylmalic acid
alt_id: CHEBI:1663
alt_id: CHEBI:20197
def: "A dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group." []
synonym: "2-hydroxy-3-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-propylmalic acid" EXACT [ChEBI:]
synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOLHYFQEDPGSHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:52618
is_a: CHEBI:61355
relationship: is_conjugate_acid_of CHEBI:15594

[Term]
id: CHEBI:35114
name: 3-isopropylmalic acid
def: "A 2-hydroxydicarboxylic acid that has formula C7H12O5." []
synonym: "2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:]
synonym: "3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:15592

[Term]
id: CHEBI:43468
name: (2R,3S)-3-isopropylmalic acid
alt_id: CHEBI:43465
alt_id: CHEBI:35122
def: "A 3-isopropylmalic acid that has formula C7H12O5." []
synonym: "2-D-threo-hydroxy-3-carboxyisocaproic acid" RELATED [ChEBI:]
synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:]
synonym: "(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35114
relationship: is_conjugate_acid_of CHEBI:35121

[Term]
id: CHEBI:534
name: 1,4-bis(2-ethylhexyl) sulfosuccinate
is_a: CHEBI:36181
is_a: CHEBI:47901

[Term]
id: CHEBI:4674
name: sodium docusate
is_a: CHEBI:36181

[Term]
id: CHEBI:38705
name: thiomalic acid
def: "A dicarboxylic acid that has formula C4H6O4S." []
synonym: "mercaptosuccinic acid" RELATED [ChemIDplus:]
synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-thiomalic acid" RELATED [ChemIDplus:]
synonym: "alpha-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "monomercaptosuccinic acid" RELATED [ChemIDplus:]
synonym: "2-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "thiomalic acid" EXACT [ChemIDplus:]
synonym: "2-sulfanylsuccinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:38708

[Term]
id: CHEBI:38719
name: (R)-thiomalic acid
def: "A thiomalic acid that has formula C4H6O4S." []
synonym: "(2R)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-mercaptosuccinic acid" RELATED [ChEBI:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38705

[Term]
id: CHEBI:38720
name: (S)-thiomalic acid
def: "A thiomalic acid that has formula C4H6O4S." []
synonym: "(2S)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-mercaptosuccinic acid" RELATED [ChEBI:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38705

[Term]
id: CHEBI:38722
name: aurothiomalic acid
def: "A gold coordination entity that has formula C4H5AuO4S." []
synonym: "gold(1+) 1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:]
synonym: "aurothiomalate" RELATED [ChemIDplus:]
synonym: "mercaptobutanedioic acid, monogold(1+) salt" RELATED [ChemIDplus:]
synonym: "(1,2-dicarboxyethylthio)gold" RELATED [ChEBI:]
synonym: "1,2-dicarboxyethanethiolatogold(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(S[Au])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJHSMFDIQHVMCY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:38727
name: (S)-aurothiomalic acid
def: "An aurothiomalic acid that has formula C4H5AuO4S." []
synonym: "(1S)-1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(1,2-DICARBOXYETHYLTHIO)GOLD" RELATED [PDBeChem:]
synonym: "gold(1+) (1S)-1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](S[Au])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/t2-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJHSMFDIQHVMCY-DKWTVANSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38722

[Term]
id: CHEBI:36181
name: succinate ester
is_a: CHEBI:33308

[Term]
id: CHEBI:36595
name: succinic anhydride
def: "A tetrahydrofurandione that has formula C4H4O3." []
synonym: "oxolane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrofuran-2,5-dione" RELATED [IUPAC:]
synonym: "succinyl oxide" RELATED [ChemIDplus:]
synonym: "Bernsteinsaeureanhydrid" RELATED [ChEBI:]
synonym: "2,5-diketotetrahydrofuran" RELATED [ChemIDplus:]
synonym: "succinic acid anhydride" RELATED [ChemIDplus:]
synonym: "tetrahydro-2,5-dioxofuran" RELATED [NIST Chemistry WebBook:]
synonym: "butanedioic anhydride" RELATED [ChemIDplus:]
synonym: "dihydro-2,5-furandione" RELATED [NIST Chemistry WebBook:]
synonym: "succinyl anhydride" RELATED [ChemIDplus:]
synonym: "2,5-dioxotetrahydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydro-2,5-furandione" RELATED [ChemIDplus:]
synonym: "succinic anhydride" EXACT [ChemIDplus:]
synonym: "C4H4O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:47022

[Term]
id: CHEBI:39869
name: N(6)-1,2-dicarboxyethyl-5'-adenylic acid
is_a: CHEBI:37096
is_a: CHEBI:37021

[Term]
id: CHEBI:50793
name: 2-methyl-3-oxosuccinic acid
def: "An alpha,omega-dicarboxylic acid that has formula C5H6O5." []
synonym: "3-carboxy-2-oxobutanoic acid" RELATED [UniProt:]
synonym: "2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28383
relationship: is_conjugate_acid_of CHEBI:58851

[Term]
id: CHEBI:6885
name: (S)-2-methyl-3-oxosuccinic acid
def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." []
synonym: "Methyloxaloacetate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50793

[Term]
id: CHEBI:50794
name: (R)-2-methyl-3-oxosuccinic acid
def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." []
synonym: "(2R)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50793

[Term]
id: CHEBI:52978
name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid
def: "A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." []
synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(O)C(C(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFUPBIBIDVFELV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
relationship: is_conjugate_acid_of CHEBI:52960

[Term]
id: CHEBI:16995
name: oxalic acid
alt_id: CHEBI:7811
alt_id: CHEBI:44583
alt_id: CHEBI:25730
def: "The simplest dicarboxylic acid, comprising two connected carboxyl groups." []
synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2ox" RELATED [IUPAC:]
synonym: "ethane-1,2-dioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "HOOCCOOH" RELATED [NIST Chemistry WebBook:]
synonym: "Oxalsaeure" RELATED [ChEBI:]
synonym: "Ethandisaeure" RELATED [ChEBI:]
synonym: "Ethanedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Oxalic acid" EXACT [KEGG COMPOUND:]
synonym: "OXALIC ACID" EXACT [PDBeChem:]
synonym: "C2H2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:46904
is_a: CHEBI:28383

[Term]
id: CHEBI:16685
name: 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid
alt_id: CHEBI:20524
alt_id: CHEBI:12088
alt_id: CHEBI:2016
def: "A dihydroxypyridine that has formula C10H7NO7." []
synonym: "5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C10H7NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATWKTZAAIUROID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57859
is_a: CHEBI:23793

[Term]
id: CHEBI:30873
name: oxalooxy group
synonym: "-O-CO-COOH" RELATED [ChEBI:]
synonym: "HOOC-CO-O-" RELATED [IUPAC:]
synonym: "oxalooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "(carboxycarbonyl)oxy" RELATED [IUPAC:]
synonym: "C2HO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:30870
name: oxalyl group
synonym: "ethanedioyl" RELATED [IUPAC:]
synonym: "-CO-CO-" RELATED [IUPAC:]
synonym: "oxalyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxoethane-1,2-diyl" RELATED [IUPAC:]
synonym: "C2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:44788
name: 2-succinylbenzoic acid
alt_id: CHEBI:44787
alt_id: CHEBI:37026
def: "A dicarboxylic acid that has formula C11H10O5." []
synonym: "2-SUCCINYLBENZOATE" RELATED [PDBeChem:]
synonym: "2-(3-carboxypropanoyl)benzoic acid" RELATED [PDBeChem:]
synonym: "2-(3-carboxypropionyl)benzoic acid" RELATED [ChEBI:]
synonym: "o-succinylbenzoic acid" RELATED [ChemIDplus:]
synonym: "4-(2'-carboxyphenyl)-4-oxobutyric acid" RELATED [ChemIDplus:]
synonym: "2-(3-carboxypropanoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18325
is_a: CHEBI:35692

[Term]
id: CHEBI:15509
name: 2-succinylbenzoyl-CoA
alt_id: CHEBI:19779
alt_id: CHEBI:1279
alt_id: CHEBI:12836
alt_id: CHEBI:12700
def: "An aroyl-CoA that is the S-(2-succinylbenzoyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxypropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-[2-(3-carboxypropanoyl)benzoyl]-coenzyme A" RELATED [ChEBI:]
synonym: "2-(3'-carboxypropionyl)benzoyl-CoA" RELATED [ChEBI:]
synonym: "2-(3'-carboxypropionyl)benzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "o-Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Succinylbenzoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "ortho-Succinylbenzoyl-coa" RELATED [ChemIDplus:]
synonym: "Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)" RELATED [ChemIDplus:]
synonym: "Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Succinylbenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVOVYFCDODUXLY-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57364
is_a: CHEBI:61940

[Term]
id: CHEBI:35013
name: thiodiacetic acid sulfoxide
is_a: CHEBI:35813
is_a: CHEBI:35692

[Term]
id: CHEBI:38156
name: avenic acid B
def: "A dicarboxylic acid that has formula C8H15NO6." []
synonym: "N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine" RELATED [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVTYLIZWVFUUMH-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:17381
name: porphobilinogen
alt_id: CHEBI:14867
alt_id: CHEBI:8335
alt_id: CHEBI:44832
alt_id: CHEBI:26212
def: "An aralkylamine that has formula C10H14N2O4." []
synonym: "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Porphobilinogen" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCc1[nH]cc(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:35692
is_a: CHEBI:18000
relationship: is_conjugate_acid_of CHEBI:58126

[Term]
id: CHEBI:35012
name: thiodiacetic acid
def: "A dicarboxylic acid that has formula C4H6O4S." []
synonym: "2,2'-thiobisacetic acid" RELATED [ChemIDplus:]
synonym: "2,2'-thiodiethanoic acid" RELATED [ChemIDplus:]
synonym: "dicarboxymethyl sulfide" RELATED [ChemIDplus:]
synonym: "(carboxymethylthio)acetic acid" RELATED [ChemIDplus:]
synonym: "2,2'-thiodiacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiodi(acetic acid)" RELATED [ChemIDplus:]
synonym: "Thiodiacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CSCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:46794
name: pyrrolidinedicarboxylic acid
synonym: "pyrrolidinedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:46767
is_a: CHEBI:35692

[Term]
id: CHEBI:40139
name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
def: "A pyrrolidinedicarboxylic acid that has formula C6H10N2O4." []
synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT [PDBeChem:]
synonym: "(2R,4R)-APDC" RELATED [ChEBI:]
synonym: "C6H10N2O4" RELATED FORMULA [PDBeChem:]
synonym: "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZFMJVJDSYRWDQ-AWFVSMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46794

[Term]
id: CHEBI:46305
name: 2,5-diphenylfuran-3,4-dicarboxylic acid
is_a: CHEBI:24129
is_a: CHEBI:35692

[Term]
id: CHEBI:41858
name: dibenzo[b,d]furan-4,6-dicarboxylic acid
is_a: CHEBI:38922
is_a: CHEBI:35692

[Term]
id: CHEBI:11656
name: 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
def: "A dicarboxylic acid that has formula C11H12O6." []
synonym: "2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:]
synonym: "C11H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:1277
name: (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." []
synonym: "(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11656
relationship: is_conjugate_acid_of CHEBI:57272

[Term]
id: CHEBI:39564
name: (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." []
synonym: "(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "SHCHC" RELATED [KEGG COMPOUND:]
synonym: "(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C11H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11656
relationship: is_conjugate_acid_of CHEBI:58689

[Term]
id: CHEBI:48468
name: pyrimidinedicarboxylic acid
synonym: "pyrimidinedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:39447

[Term]
id: CHEBI:44798
name: 2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid
is_a: CHEBI:48468
is_a: CHEBI:38337

[Term]
id: CHEBI:48542
name: deca-2,4,6,8-tetraenedioic acid
def: "A dicarboxylic acid that has formula C10H10O4." []
synonym: "deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6,8-decatetraenoic acid" RELATED [ChEBI:]
synonym: "C10H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C=CC=CC=CC=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHYKVJVPIJCRRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:49057
name: (all-E)-deca-2,4,6,8-tetraenedioic acid
def: "A deca-2,4,6,8-tetraenedioic acid that has formula C10H10O4." []
synonym: "(all-trans)-deca-2,4,6,8-tetraenedioic acid" RELATED [ChEBI:]
synonym: "(2E,4E,6E,8E)-deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHYKVJVPIJCRRT-QEQQUMNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48542

[Term]
id: CHEBI:48635
name: fumagillin
alt_id: CHEBI:48534
alt_id: CHEBI:5189
def: "An organooxygen heterocyclic antibiotic that has formula C26H34O7." []
synonym: "fumagilina" RELATED INN [ChEBI:]
synonym: "fumagilina" RELATED INN [ChemIDplus:]
synonym: "Fugillin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2,4,6,8-decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester" RELATED [ChemIDplus:]
synonym: "fumagillinum" RELATED INN [ChemIDplus:]
synonym: "fumagilline" RELATED INN [ChemIDplus:]
synonym: "(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fumidil" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Fumagillin" EXACT [KEGG COMPOUND:]
synonym: "C26H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGGMYCMLYOUNGM-CSDLUJIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25807
is_a: CHEBI:37948

[Term]
id: CHEBI:42601
name: fumagillin-2-yl group
synonym: "{(1R,2S,3S,4R)-4-{[(2E,4E,6E,8E)-9-carboxynona-2,4,6,8-tetraenoyl]oxy}-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FUMAGILLIN" RELATED [PDBeChem:]
synonym: "C26H35O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:48894
name: thiazepinedicarboxylic acid
synonym: "thiazepinedicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:48893

[Term]
id: CHEBI:46506
name: (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
is_a: CHEBI:48892
is_a: CHEBI:48894

[Term]
id: CHEBI:49197
name: 2-amino-2-deoxyisochorismic acid
def: "A dicarboxylic acid that has formula C10H11NO5." []
synonym: "ADIC" RELATED [ChEBI:]
synonym: "(2S)-2-amino-4-deoxychorismic acid" RELATED [UniProt:]
synonym: "(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" RELATED [IUPAC:]
synonym: "(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKLGKGPAZUNROU-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58792

[Term]
id: CHEBI:49264
name: nonatrienedicarboxylic acid
synonym: "nonatrienedicarboxylic acids" RELATED [ChEBI:]
synonym: "nonatrienedicarboxylic acid" EXACT [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:31082
name: 2-hydroxy-6-oxonona-2,4,7-trienedioic acid
def: "A nonatrienedicarboxylic acid that has formula C9H8O6." []
synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid" RELATED [UniProt:]
synonym: "2-Hydroxy-6-ketononatrienedioate" RELATED [KEGG COMPOUND:]
synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49264
relationship: is_conjugate_acid_of CHEBI:58637

[Term]
id: CHEBI:61467
name: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
def: "A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2E,4Z,7E)-configuration." []
synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C(=O)\\C=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1-,5-4+,7-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-PFCALIJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31082
relationship: is_conjugate_acid_of CHEBI:61450

[Term]
id: CHEBI:50186
name: pamoic acid
def: "A dicarboxylic acid that has formula C23H16O6." []
synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)" RELATED [ChemIDplus:]
synonym: "Pamosaeure" RELATED [ChemIDplus:]
synonym: "Embonic acid" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)" RELATED [ChemIDplus:]
synonym: "C23H16O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJNZVDCPSBLRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:50187

[Term]
id: CHEBI:15661
name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid
alt_id: CHEBI:275
alt_id: CHEBI:10947
def: "The 2-(methoxycarbonylmethyl) derivative of fumaric acid." []
synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-(Methoxycarbonylmethyl)butenedioate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid" EXACT [UniProt:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRNZYUAGJLJQAM-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:57469

[Term]
id: CHEBI:17626
name: citraconic acid
alt_id: CHEBI:11623
alt_id: CHEBI:19704
alt_id: CHEBI:1207
alt_id: CHEBI:19703
def: "A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position." []
synonym: "(2Z)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylmaleic acid" RELATED [ChEBI:]
synonym: "Methylmaleic acid" RELATED [KEGG COMPOUND:]
synonym: "Citraconic acid" EXACT [KEGG COMPOUND:]
synonym: "Methyl-maleinsaeure" RELATED [ChemIDplus:]
synonym: "Citraconic acid" EXACT [ChemIDplus:]
synonym: "Citraconsaeure" RELATED [ChemIDplus:]
synonym: "(Z)-2-Methyl-2-butenedioic acid" RELATED [ChemIDplus:]
synonym: "cis-Methylbutenedioic acid" RELATED [ChemIDplus:]
synonym: "alpha-methylmaleic acid" RELATED [ChEBI:]
synonym: "2-Methyl-2-butenedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-2-methylbutenedioic acid" RELATED [ChEBI:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:30719

[Term]
id: CHEBI:44460
name: naphthalene-2,6-dicarboxylic acid
alt_id: CHEBI:33063
alt_id: CHEBI:44459
def: "A dicarboxylic acid that has formula C12H8O4." []
synonym: "2,6-naphthalic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-naphthalenedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-DICARBOXYNAPHTHALENE" RELATED [PDBeChem:]
synonym: "C12H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXOHFPCZGPKIRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: has_parent_hydride CHEBI:16482

[Term]
id: CHEBI:16210
name: sinapoyltartronic acid
alt_id: CHEBI:9157
alt_id: CHEBI:15089
alt_id: CHEBI:26688
def: "The ester obtained from formal condensation of sinapic acid and hydroxymalonic acid." []
synonym: "trans-sinapoyltartronate" RELATED [ChEBI:]
synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}malonic acid" RELATED [ChEBI:]
synonym: "Sinapoyltartronate" RELATED [KEGG COMPOUND:]
synonym: "C14H14O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BILXTXFCLYPNMR-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:33308
relationship: is_conjugate_acid_of CHEBI:57680

[Term]
id: CHEBI:27483
name: betalamic acid
alt_id: CHEBI:22862
alt_id: CHEBI:3076
def: "A betalain that has formula C9H9NO5." []
synonym: "(S-(E))-1,2,3,4-tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Betalamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CC(=C/C=O)\\C=C(N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQDKULBMDMPFLH-FSRBREEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:22861

[Term]
id: CHEBI:51028
name: quinolinedicarboxylic acid
is_a: CHEBI:35692
is_a: CHEBI:26513

[Term]
id: CHEBI:7492
name: nedocromil
def: "A quinolinedicarboxylic acid that has formula C19H17NO7." []
synonym: "nedocromilo" RELATED INN [ChEBI:]
synonym: "nedocromil" RELATED INN [ChEBI:]
synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid" RELATED [ChemIDplus:]
synonym: "Nedocromil" EXACT [KEGG COMPOUND:]
synonym: "nedocromilum" RELATED INN [ChEBI:]
synonym: "nedocromil" RELATED INN [ChEBI:]
synonym: "9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure" RELATED [ChemIDplus:]
synonym: "C19H17NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51028
relationship: is_conjugate_acid_of CHEBI:51029

[Term]
id: CHEBI:52796
name: ATTO 565 meta-isomer(1+)
def: "The meta-isomer of ATTO 565 cation." []
synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSUSGWOUEVOMBB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:37929
is_a: CHEBI:38164

[Term]
id: CHEBI:59197
name: pyrroledicarboxylic acid
def: "A pyrrole compound having two carboxy substituents at any position on the ring." []
synonym: "pyrroledicarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:26455

[Term]
id: CHEBI:59196
name: dichlorochromopyrrolic acid
def: "A pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions." []
synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H13Cl2N3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59197
is_a: CHEBI:36683
is_a: CHEBI:24828
relationship: is_conjugate_acid_of CHEBI:59198

[Term]
id: CHEBI:545687
name: traumatic acid
def: "A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone." []
synonym: "trans-2-dodecenedioic acid" RELATED [LIPID MAPS:]
synonym: "(2E)-dodec-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2E-dodecenedioic acid" RELATED [LIPID MAPS:]
synonym: "Dodec-2-enedioic acid" RELATED [ChemIDplus:]
synonym: "C12H20O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:3510
name: ceftibuten
alt_id: CHEBI:554578
def: "A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections." []
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceftibuteno" RELATED INN [ChemIDplus:]
synonym: "cis-ceftibuten" RELATED [ChemIDplus:]
synonym: "ceftibutenum" RELATED INN [ChemIDplus:]
synonym: "(+)-(6R,7R)-7-((Z)-2-(2-amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [COMe:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceftibutene" RELATED INN [ChemIDplus:]
synonym: "ceftibuten" RELATED INN [ChemIDplus:]
synonym: "C15H14N4O6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:35692

[Term]
id: CHEBI:34618
name: ceftibuten dihydrate
def: "The dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceftibuten" RELATED [KEGG DRUG:]
synonym: "ceftibuten dihydrate" EXACT [KEGG DRUG:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate" RELATED [DrugBank:]
synonym: "ceftibuten.2H2O" RELATED [ChEBI:]
synonym: "C15H18N4O8S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSWTVBYDDFPFAF-DKOGRLLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59773
name: cromoglycic acid
alt_id: CHEBI:107725
def: "A bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer." []
synonym: "acide cromoglicique" RELATED INN [ChemIDplus:]
synonym: "acidum cromoglicicum" RELATED INN [ChemIDplus:]
synonym: "Cromolyn" RELATED [ChemIDplus:]
synonym: "cromoglicic acid" RELATED INN [ChemIDplus:]
synonym: "acido cromoglicico" RELATED INN [ChemIDplus:]
synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid" RELATED [ChEMBL:]
synonym: "C23H16O11" RELATED FORMULA [ChEBI:]
synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:59774
is_a: CHEBI:23238

[Term]
id: CHEBI:16600
name: mesaconic acid
alt_id: CHEBI:6772
alt_id: CHEBI:43999
alt_id: CHEBI:19701
synonym: "C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:36986

[Term]
id: CHEBI:59935
name: 2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole
def: "A polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system." []
synonym: "5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)dimethanediyl]bis(4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H35N3O4" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H35N3O4/c1-7-15-13(5)23(25(30)31)28-19(15)11-21-17(9-3)18(10-4)22(27-21)12-20-16(8-2)14(6)24(29-20)26(32)33/h27-29H,7-12H2,1-6H3,(H,30,31)(H,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUDZWJHKEGBIFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59934
is_a: CHEBI:35692

[Term]
id: CHEBI:60077
name: luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
def: "The glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid." []
synonym: "luteolin-7-O-[beta-glucuronosyl-(1->2)-beta-glucuronide]" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H26O18" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBBVWJQPAZYQDB-DBFWEQBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:50018
relationship: is_conjugate_acid_of CHEBI:57815
is_a: CHEBI:35692

[Term]
id: CHEBI:60328
name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
def: "A dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions." []
synonym: "8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRZHNRULRHECRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:35990
relationship: is_conjugate_acid_of CHEBI:60306

[Term]
id: CHEBI:16419
name: limonoic acid
alt_id: CHEBI:6466
alt_id: CHEBI:25041
alt_id: CHEBI:14510
def: "A limonoid that has formula C26H34O10." []
synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Limonoate" RELATED [KEGG COMPOUND:]
synonym: "limonoic acid" EXACT [UniProt:]
synonym: "C26H34O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOJQWDNWUNSRTA-MSGMIQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39434
relationship: is_conjugate_acid_of CHEBI:57763
is_a: CHEBI:35692

[Term]
id: CHEBI:17275
name: 2-isopropylmaleic acid
alt_id: CHEBI:11604
alt_id: CHEBI:1179
alt_id: CHEBI:19668
def: "The 2-isopropyl derivative of maleic acid." []
synonym: "(2Z)-2-(propan-2-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isopropylmaleic acid" EXACT [UniProt:]
synonym: "2-Isopropylmaleate" RELATED [KEGG COMPOUND:]
synonym: "beta-Isopropylmaleate" RELATED [KEGG COMPOUND:]
synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(\\C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58085
is_a: CHEBI:35692

[Term]
id: CHEBI:741548
name: ethylmalonic acid
def: "A dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group." []
synonym: "alpha-carboxybutyric acid" RELATED [ChemIDplus:]
synonym: "2-ethylmalonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "ethylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-propanedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "C5H8O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKFXDFUAPNAMPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:23812
name: dimethylmaleic acid
def: "A dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group." []
synonym: "Dimethylmaleic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-dimethylmaleic acid" RELATED [ChEBI:]
synonym: "(2Z)-2,3-dimethylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-Dimethylmaleic acid" RELATED [ChemIDplus:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(C(O)=O)=C(/C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17081
is_a: CHEBI:35692

[Term]
id: CHEBI:28394
name: enol-oxaloacetic acid
alt_id: CHEBI:23911
alt_id: CHEBI:10547
alt_id: CHEBI:1158
alt_id: CHEBI:19638
def: "A dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group." []
synonym: "hydroxyfumaric acid" RELATED [ChEBI:]
synonym: "(2Z)-2-hydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol-Oxaloacetic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybut-2-enedioic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWYVPFMHMJIBHE-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:52618
is_a: CHEBI:33823
relationship: is_conjugate_base_of CHEBI:17479

[Term]
id: CHEBI:62011
name: 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal
def: "A dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions." []
synonym: "2-hydroxy-2-hydropyrone-4,6-dicarboxylic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-2H-pyran-4,6-dicarboxylic acid" RELATED [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC1OC(=CC(=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLOJGZHQNWCBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:61985
is_a: CHEBI:26407
is_a: CHEBI:38131

[Term]
id: CHEBI:62665
name: SQ 26,992
def: "A 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam." []
synonym: "SQ 26992" RELATED [ChemIDplus:]
synonym: "(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19N5O9S2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBLNMEMSULYOOK-VEHQQRBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:35692
is_a: CHEBI:35719

[Term]
id: CHEBI:3918
name: crocetin
def: "A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement." []
synonym: "8,8'-diapo-8,8'-carotenedioic acid" RELATED [CBN:]
synonym: "8,8'-diapocarotenedioic acid" RELATED [ChemIDplus:]
synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,8'-diapo-psi,psi-carotenedioic acid" RELATED [ChemIDplus:]
synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Crocetin" EXACT [KEGG COMPOUND:]
synonym: "C20H24O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PANKHBYNKQNAHN-MQQNZMFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35311
is_a: CHEBI:23849
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:62767

[Term]
id: CHEBI:62765
name: beta-D-glucosyl crocetin
def: "A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose." []
synonym: "crocetin mono(beta-D-glucosyl) ester" RELATED [ChEBI:]
synonym: "crocetin beta-D-glucosyl ester" RELATED [ChEBI:]
synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-crocetin mono(beta-D-glucosyl) ester" RELATED [ChEBI:]
synonym: "trans-crocetin beta-D-glucosyl ester" RELATED [ChEBI:]
synonym: "crocetin beta-D-glucopyranosyl ester" RELATED [ChEBI:]
synonym: "C26H34O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVGODNZUEWDIPM-YXRLTKITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
relationship: is_conjugate_acid_of CHEBI:62766
is_a: CHEBI:22798

[Term]
id: CHEBI:62768
name: bis(beta-D-glucosyl) crocetin
def: "A diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose." []
synonym: "all-trans-crocetin di(beta-D-glucosyl) ester" RELATED [ChEBI:]
synonym: "trans-crocetin di(beta-D-glucosyl) ester" RELATED [ChEBI:]
synonym: "crocetin di(beta-D-glucopyranosyl) ester" RELATED [ChEBI:]
synonym: "bis(beta-D-glucosyl) crocetin" EXACT [UniProt:]
synonym: "dicrocin" RELATED [HMDB:]
synonym: "bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H44O14" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBZWPZHDUZGTLS-IIDMIUPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51307
is_a: CHEBI:22798

[Term]
id: CHEBI:62769
name: beta-D-gentiobiosyl crocetin
def: "A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose." []
synonym: "trans-crocetin beta-D-gentiobiosyl ester" RELATED [ChEBI:]
synonym: "crocetin mono(beta-gentiobiosyl) ester" RELATED [ChEBI:]
synonym: "1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-crocetin mono(beta-D-gentiobiosyl) ester" RELATED [ChEBI:]
synonym: "C32H44O14" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VULLCGFNYWDRHL-YJOFKXFJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:24400
relationship: is_conjugate_acid_of CHEBI:62770

[Term]
id: CHEBI:36162
name: hematoporphyrin
def: "A dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups." []
synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hematoporphyrin IX" RELATED [ChemIDplus:]
synonym: "hematoporphyrin" EXACT [ChemIDplus:]
synonym: "Haematoporphyrin" RELATED [ChEBI:]
synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "C34H38N4O6" RELATED FORMULA [ChEBI:]
synonym: "CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJKPHYRXOLRVJJ-AMPAVEGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26361
is_a: CHEBI:35692

[Term]
id: CHEBI:62806
name: iron methylchlorin
def: "A metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18." []
synonym: "[3,3'-(3,7,7,8,12,13,17-heptamethyl-7,8-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H36FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1C2=[N+]3C(=Cc4c(C)c(CCC(O)=O)c5C=C6C(CCC(O)=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJLLQWSACVGYEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38573
is_a: CHEBI:62804
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:62807

[Term]
id: CHEBI:62811
name: heme d cis-diol
def: "A metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6." []
synonym: "ferroheme d cis-diol" RELATED [ChEBI:]
synonym: "{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferroheme d" RELATED [ChEBI:]
synonym: "haem d cis-diol" RELATED [ChEBI:]
synonym: "heme d" RELATED [ChEBI:]
synonym: "C34H34FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFRHEDKPMCXPFU-XCVPDAMTSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38573
is_a: CHEBI:62804
is_a: CHEBI:26878
is_a: CHEBI:23824
relationship: is_conjugate_acid_of CHEBI:62814

[Term]
id: CHEBI:47459
name: cis-heme d hydroxychlorin gamma-spirolactone
def: "A metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone." []
synonym: "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE" EXACT [PDBeChem:]
synonym: "cis-haem d hydroxychlorin gamma-spirolactone" RELATED [ChEBI:]
synonym: "{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H32FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMYRFFHHXXPRDI-XCVPDAMTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38573
is_a: CHEBI:37581
is_a: CHEBI:35624
is_a: CHEBI:37948
is_a: CHEBI:26878
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62802
is_a: CHEBI:62804

[Term]
id: CHEBI:62810
name: cis-heme d hydroxychlorin gamma-spirolactone methyl ester
def: "A carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone." []
synonym: "{methyl 3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoatato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H34FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2=CC3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7[N+]8=C(C=c1n2[Fe--]48n56)[C@]1(CCC(=O)O1)[C@@]7(C)O)C(C=C)=C3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;+2/t34-,35+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSOAODYTIXUNJD-PFHIRXQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:35624
is_a: CHEBI:38573
is_a: CHEBI:62804
is_a: CHEBI:37948
is_a: CHEBI:33308

[Term]
id: CHEBI:62812
name: heme d trans-diol
def: "A metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6." []
synonym: "{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "haem d trans-diol" RELATED [ChEBI:]
synonym: "ferroheme d trans-diol" RELATED [ChEBI:]
synonym: "C34H34FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFRHEDKPMCXPFU-YDXXJHAFSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:23824
is_a: CHEBI:38573
is_a: CHEBI:62804
is_a: CHEBI:26878
relationship: is_conjugate_acid_of CHEBI:62813

[Term]
id: CHEBI:50263
name: 2-hydroxydicarboxylic acid
alt_id: CHEBI:19636
alt_id: CHEBI:1154
is_a: CHEBI:35692

[Term]
id: CHEBI:50262
name: 2-(3-methylthiopropyl)malic acid
def: "The 2-(3-methylthiopropyl) derivative of malic acid." []
synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "MTPM" RELATED [ChEBI:]
synonym: "C8H14O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLOKFRZXOVZGIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:58817

[Term]
id: CHEBI:50261
name: 2-(2-methylthioethyl)malic acid
def: "The 2-(2-methylthioethyl) derivative of malic acid." []
synonym: "MTEM" RELATED [ChEBI:]
synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZNWJRXTACKOPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:58816

[Term]
id: CHEBI:4593
name: dihydroxyfumaric acid
def: "A 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions." []
synonym: "(2E)-2,3-dihydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxyfumaric acid" RELATED [ChEBI:]
synonym: "Dihydroxyfumarsaeure" RELATED [ChEBI:]
synonym: "Dihydroxyfumaric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C(/O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZCOSCNPHJNQBP-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17795
is_a: CHEBI:50263

[Term]
id: CHEBI:22958
name: butenedioic acid
def: "A dicarboxylic acid that has formula C4H4O4." []
synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butenedioic acid" RELATED [ChEBI:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:37155

[Term]
id: CHEBI:18012
name: fumaric acid
alt_id: CHEBI:24124
alt_id: CHEBI:42743
alt_id: CHEBI:5190
def: "A butenedioic acid that has formula C4H4O4." []
synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fumarsaeure" RELATED [ChEBI:]
synonym: "(2E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-1,2-ethylenedicarboxylic acid" RELATED [ChemIDplus:]
synonym: "(E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-but-2-enedioic acid" RELATED [IUPAC:]
synonym: "FUMARIC ACID" EXACT [PDBeChem:]
synonym: "Fumaric acid" EXACT [KEGG COMPOUND:]
synonym: "trans-Butenedioic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22958
relationship: is_conjugate_acid_of CHEBI:37154

[Term]
id: CHEBI:18300
name: maleic acid
alt_id: CHEBI:6653
alt_id: CHEBI:25119
alt_id: CHEBI:43836
def: "A butenedioic acid that has formula C4H4O4." []
synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "H2male" RELATED [IUPAC:]
synonym: "(Z)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "toxilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-but-2-enedioic acid" RELATED [IUPAC:]
synonym: "(Z)-butenedioic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Maleic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-Butenedioic acid" RELATED [KEGG COMPOUND:]
synonym: "MALEIC ACID" EXACT [PDBeChem:]
synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22958
relationship: is_conjugate_acid_of CHEBI:37156

[Term]
id: CHEBI:29045
name: maleamic acid
alt_id: CHEBI:25117
alt_id: CHEBI:14558
alt_id: CHEBI:6652
def: "A monocarboxylic acid that has formula C4H5NO3." []
synonym: "(2Z)-4-amino-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-4-amino-4-oxo-2-butenoic acid" RELATED [ChEBI:]
synonym: "Maleamic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:16146

[Term]
id: CHEBI:16072
name: maleimide
alt_id: CHEBI:14560
alt_id: CHEBI:6654
def: "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." []
synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Pyrroledione" RELATED [KEGG COMPOUND:]
synonym: "Maleimide" EXACT [KEGG COMPOUND:]
synonym: "C4H3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1NC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEEHTFAAVSWFBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:19203
is_a: CHEBI:35356
is_a: CHEBI:55417

[Term]
id: CHEBI:38912
name: Ro 31-8220
def: "An imidothiocarbamic ester that has formula C25H23N5O2S." []
synonym: "Ro 31 8220" RELATED [ChemIDplus:]
synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate" RELATED [IUPAC:]
synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H23N5O2S" RELATED FORMULA [ChemIDplus:]
synonym: "Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSXXEELGXBCYNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38914
is_a: CHEBI:24828
is_a: CHEBI:55417

[Term]
id: CHEBI:41059
name: bisindolylmaleimide III
alt_id: CHEBI:39071
alt_id: CHEBI:41057
def: "A maleimide that has formula C23H20N4O2." []
synonym: "3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis-(III) indolyl-maleimide" RELATED [ChEBI:]
synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APYXQTXFRIDSGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55417
is_a: CHEBI:24828

[Term]
id: CHEBI:41097
name: 3-(1H-indol-3-yl)-4-\{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl\}-1H-pyrrole-2,5-dione
is_a: CHEBI:24828
is_a: CHEBI:46775
is_a: CHEBI:55417

[Term]
id: CHEBI:41168
name: 3-(1H-indol-3-yl)-4-(1-\{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl\}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
is_a: CHEBI:46775
is_a: CHEBI:24828
is_a: CHEBI:55417

[Term]
id: CHEBI:44485
name: N-ethylmaleimide
alt_id: CHEBI:44483
alt_id: CHEBI:7269
def: "A maleimide that has formula C6H7NO2." []
synonym: "N-ETHYLMALEIMIDE" EXACT [PDBeChem:]
synonym: "1-ethyl-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "NEM" RELATED [NIST Chemistry WebBook:]
synonym: "Ethylmaleimide" RELATED [ChemIDplus:]
synonym: "N-Ethylmaleimide" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDFGOPSGAURCEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55417

[Term]
id: CHEBI:30735
name: N-(2-ferrocenylethyl)maleimide
def: "A maleimide that has formula C16H15FeNO2." []
synonym: "N-(2-FERROCENYLETHYL)MALEIMIDE" EXACT [PDBeChem:]
synonym: "1-[2-(ferrocen-1-yl)ethyl]-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15FeNO2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMTBMSSPDNXOBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:26455
is_a: CHEBI:51005
is_a: CHEBI:55417

[Term]
id: CHEBI:35486
name: maleate ester
def: "Compounds of the general formula ROOC-CH=CH-COOR' where R and R' are organyl groups" []
synonym: "maleate esters" RELATED [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:35460
name: dimethyl maleate
def: "A maleate ester that has formula C6H8O4." []
synonym: "dimethyl (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl cis-ethylenedicarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "Maleic acid, dimethyl ester" RELATED [ChemIDplus:]
synonym: "Methyl maleate" RELATED [NIST Chemistry WebBook:]
synonym: "2-Butenedioic acid (2Z)-, dimethyl ester" RELATED [ChemIDplus:]
synonym: "2-Butenedioic acid (Z)-, dimethyl ester" RELATED [ChemIDplus:]
synonym: "2-Butenedioic acid, dimethyl ester, (Z)-" RELATED [ChemIDplus:]
synonym: "C6H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)\\C=C/C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCRTTXIJACKKU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35486

[Term]
id: CHEBI:55417
name: maleimides
def: "Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." []
is_a: CHEBI:35356

[Term]
id: CHEBI:63174
name: succinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate
def: "An N-hydroxysuccinimide ester derived from 4-(N-maleimidomethyl)cyclohexane-1-carboxylic acid." []
synonym: "1-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxysuccinimidyl 4-(N-maleimidomethylcyclohexane)-1-carboxylate" RELATED [ChemIDplus:]
synonym: "SMCC" RELATED [ChemIDplus:]
synonym: "N-(4-Carboxycyclohexylmethyl)maleimide N-hydroxysuccinimide ester" RELATED [ChemIDplus:]
synonym: "C16H18N2O6" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJAHTWIKCUJRDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55417
is_a: CHEBI:53165

[Term]
id: CHEBI:59930
name: N-formylmaleamic acid
def: "The N-formyl derivative of maleamic acid." []
synonym: "(Z)-4-formamido-4-oxobut-2-enoic acid" RELATED [ChEBI:]
synonym: "(2Z)-4-formamido-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(=O)NC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSKSAKBZUITULZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59911

[Term]
id: CHEBI:30781
name: butynedioic acid
alt_id: CHEBI:22969
alt_id: CHEBI:19488
alt_id: CHEBI:2420
def: "A dicarboxylic acid that has formula C4H2O4." []
synonym: "but-2-ynedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylenedicarboxylic acid" RELATED [UniProt:]
synonym: "2-Butynedioic acid" RELATED [KEGG COMPOUND:]
synonym: "Acetylenedicarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C#CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30782
is_a: CHEBI:35692

[Term]
id: CHEBI:23837
name: diphenic acid
def: "A dicarboxylic acid that has formula C14H10O4." []
synonym: "2,2'-bibenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-diphenic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dicarboxybiphenyl" RELATED [ChemIDplus:]
synonym: "[1,1'-biphenyl]-2,2'-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenic acid" EXACT [ChemIDplus:]
synonym: "2,2'-biphenyldicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "biphenyl-2,2'-dicarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: has_parent_hydride CHEBI:17097
relationship: is_conjugate_acid_of CHEBI:19283

[Term]
id: CHEBI:25789
name: hexenedioic acid
synonym: "hexenedioic acids" RELATED [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:36192
name: 2-hexenedioic acid
synonym: "[H]C(CCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSBSUGYTMJWPAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25789
relationship: is_conjugate_acid_of CHEBI:25781

[Term]
id: CHEBI:28489
name: 2-chloro(maleyl)acetic acid
alt_id: CHEBI:19509
alt_id: CHEBI:1045
is_a: CHEBI:36683

[Term]
id: CHEBI:49296
name: trans-2-hexenedioic acid
def: "A 6-carbon, monounsaturated dicarboxylic acid having a trans-double bond at C-2; a possible metabolite of adipic acid." []
synonym: "(2E)-hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-dehydroadipic acid" RELATED [ChEBI:]
synonym: "(E)-hex-2-enedioic acid" RELATED [ChEBI:]
synonym: "trans-2,3-didehydroadipic acid" RELATED [ChEBI:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSBSUGYTMJWPAX-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36192

[Term]
id: CHEBI:25384
name: monocarboxylic acid
def: "An oxoacid containing a single carboxy group." []
synonym: "monocarboxylic acid" EXACT [UniProt:]
synonym: "monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:22723
name: benzoic acids
is_a: CHEBI:25384
is_a: CHEBI:22712

[Term]
id: CHEBI:24071
name: fluorobenzoic acid
def: "Any benzoic acid carrying at least one fluoro substituent on the benzene ring. Fluorobenzoic acids are important intermediates in the synthesis of antibacterial drugs." []
synonym: "C7H5FO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37143

[Term]
id: CHEBI:19577
name: 2-fluorobenzoic acid
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "2-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-Fluorobenzoic acid" RELATED [ChemIDplus:]
synonym: "2-Fluorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSTREUWFTAOOKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24071
relationship: is_conjugate_acid_of CHEBI:27839

[Term]
id: CHEBI:27490
name: 2-fluorobenzoyl-CoA
alt_id: CHEBI:1097
alt_id: CHEBI:19578
def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid." []
synonym: "2-fluorobenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJZDBMQDENLSBH-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61940
is_a: CHEBI:62048
is_a: CHEBI:37143

[Term]
id: CHEBI:20021
name: 3-fluorobenzoic acid
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "m-Fluorobenzoic acid" RELATED [ChemIDplus:]
synonym: "meta-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Fluorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5FO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24071
relationship: is_conjugate_acid_of CHEBI:28665

[Term]
id: CHEBI:28042
name: 3-fluorobenzoyl-CoA
alt_id: CHEBI:1505
alt_id: CHEBI:20022
def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-3-fluorobenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-4-fluorobenzoyl-CoA" RELATED [ChEBI:]
synonym: "3-fluorobenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHBNFVMHAFFMNY-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61940
is_a: CHEBI:62048
is_a: CHEBI:37143

[Term]
id: CHEBI:20364
name: 4-fluorobenzoic acid
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "4-Fluorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "p-fluorobenzoic acid" RELATED [ChemIDplus:]
synonym: "4-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-fluorobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBYDXOIZLAWGSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24071
relationship: is_conjugate_acid_of CHEBI:27893

[Term]
id: CHEBI:27677
name: 4-fluorobenzoyl-CoA
alt_id: CHEBI:20365
alt_id: CHEBI:1829
def: "A haloacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid." []
synonym: "4-fluorobenzoylcoenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-4-fluorobenzoyl coenzyme A" RELATED [ChEBI:]
synonym: "S-4-fluorobenzoyl CoA" RELATED [ChEBI:]
synonym: "4-fluorobenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORILDBXADZMSHG-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61940
is_a: CHEBI:62048
is_a: CHEBI:37143

[Term]
id: CHEBI:25194
name: mercuribenzoic acid
synonym: "mercuribenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:25706
is_a: CHEBI:22723

[Term]
id: CHEBI:28886
name: p-mercuribenzoic acid
alt_id: CHEBI:49729
alt_id: CHEBI:10628
alt_id: CHEBI:20436
def: "A mercuribenzoic acid that has formula C7H5HgO2." []
synonym: "MERCURIBENZOIC ACID" RELATED [PDBeChem:]
synonym: "4-mercuribenzoic acid" RELATED [ChEBI:]
synonym: "(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5HgO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:20435
is_a: CHEBI:25194

[Term]
id: CHEBI:28420
name: p-chloromercuribenzoic acid
alt_id: CHEBI:10620
alt_id: CHEBI:25821
def: "A mercuribenzoic acid that has formula C7H5ClHgO2." []
synonym: "PCMB" RELATED [ChemIDplus:]
synonym: "(p-carboxyphenyl)chloromercury" RELATED [ChemIDplus:]
synonym: "4-chloromercuribenzoic acid" RELATED [ChemIDplus:]
synonym: "(4-carboxyphenyl)chloromercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxyphenylmercuric chloride" RELATED [ChemIDplus:]
synonym: "4-chloromercuriobenzoic acid" RELATED [ChemIDplus:]
synonym: "p-(chloromercuri)benzoic acid" RELATED [ChemIDplus:]
synonym: "p-Chloromercuribenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "p-Chloromercuribenzoate" RELATED [KEGG COMPOUND:]
synonym: "C7H5ClHgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFZOUMNUDGGHIW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25194
is_a: CHEBI:23117

[Term]
id: CHEBI:49644
name: p-hydroxymercuribenzoic acid
alt_id: CHEBI:33213
alt_id: CHEBI:49642
def: "A mercuribenzoic acid that has formula C7H6HgO3." []
synonym: "(p-carboxyphenyl)hydroxymercury" RELATED [ChemIDplus:]
synonym: "p-hydroxymercuribenzoic acid" EXACT [ChemIDplus:]
synonym: "(4-carboxyphenyl)(hydroxy)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(HYDROXYMERCURY)BENZOIC ACID" RELATED [PDBeChem:]
synonym: "C7H6HgO3" RELATED FORMULA [ChEBI:]
synonym: "O[Hg]c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMHRYLDWLOGHSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25194

[Term]
id: CHEBI:30746
name: benzoic acid
alt_id: CHEBI:22722
alt_id: CHEBI:3029
alt_id: CHEBI:41051
def: "A compound comprising a benzene ring core carrying a carboxylic acid substituent." []
synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide benzoique" RELATED [ChEBI:]
synonym: "Benzoesaeure" RELATED [ChEBI:]
synonym: "Phenylformic acid" RELATED [KEGG COMPOUND:]
synonym: "Benzoic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Dracylic acid" RELATED [KEGG COMPOUND:]
synonym: "BENZOIC ACID" EXACT [PDBeChem:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16150
is_a: CHEBI:22723

[Term]
id: CHEBI:27990
name: 3-ethoxybenzoic acid
alt_id: CHEBI:20014
alt_id: CHEBI:1499
def: "An ethoxybenzoic acid that has formula C9H10O3." []
synonym: "3-ethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethoxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Ethoxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23984
relationship: is_conjugate_acid_of CHEBI:36648

[Term]
id: CHEBI:18026
name: 2,3-dihydroxybenzoic acid
alt_id: CHEBI:19320
alt_id: CHEBI:885
alt_id: CHEBI:41901
def: "A dihydroxybenzoic acid that has formula C7H6O4." []
synonym: "o-pyrocatechuic acid" RELATED [ChemIDplus:]
synonym: "2,3 DHB" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxysalicylic acid" RELATED [ChemIDplus:]
synonym: "DOBK" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrocatechuic acid" RELATED [ChemIDplus:]
synonym: "catechol-3-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pyrocatechuic acid" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI:]
synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-DIHYDROXY-BENZOIC ACID" RELATED [PDBeChem:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36654
is_a: CHEBI:23778

[Term]
id: CHEBI:17189
name: 2,5-dihydroxybenzoic acid
alt_id: CHEBI:936
alt_id: CHEBI:19381
alt_id: CHEBI:11451
alt_id: CHEBI:19382
def: "A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions." []
synonym: "5-hydroxysalicylic acid" RELATED [ChEBI:]
synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gentisate" RELATED [KEGG COMPOUND:]
synonym: "2,5-Dihydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "Hydroquinonecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Gentisic acid" RELATED [KEGG COMPOUND:]
synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58044
is_a: CHEBI:23778

[Term]
id: CHEBI:36062
name: 3,4-dihydroxybenzoic acid
alt_id: CHEBI:19879
alt_id: CHEBI:41912
alt_id: CHEBI:16798
alt_id: CHEBI:1380
alt_id: CHEBI:20272
alt_id: CHEBI:20270
def: "A dihydroxybenzoic acid in which the hydroxy groups are at positions 3 and 4." []
synonym: "4-Carboxy-1,2-dihydroxybenzene" RELATED [ChemIDplus:]
synonym: "4,5-Dihydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "Protocatechuic acid" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protocatehuic acid" RELATED [ChemIDplus:]
synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "Protocatechuic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
is_a: CHEBI:23778
relationship: is_conjugate_acid_of CHEBI:36241

[Term]
id: CHEBI:18081
name: 3-hexaprenyl-4,5-dihydroxybenzoic acid
alt_id: CHEBI:20027
alt_id: CHEBI:1509
alt_id: CHEBI:11798
def: "A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position." []
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hexaprenyl-4,5-dihydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "3-hexaprenyl-4,5-dihydroxybenzoic acid" EXACT [UniProt:]
synonym: "C37H54O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778
relationship: is_conjugate_acid_of CHEBI:58373
is_a: CHEBI:33588

[Term]
id: CHEBI:16835
name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid
alt_id: CHEBI:11799
alt_id: CHEBI:1510
alt_id: CHEBI:20028
def: "A methoxybenzoic acid that has formula C38H56O4." []
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid" EXACT [UniProt:]
synonym: "3-Hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25238
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:57916

[Term]
id: CHEBI:25620
name: 2-nitrobenzoic acid
def: "A nitrobenzoic acid that has formula C7H5NO4." []
synonym: "o-Carboxynitrobenzene" RELATED [ChemIDplus:]
synonym: "2-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Nitrobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H5NO4" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLAMLWHELXOEJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25553
relationship: is_conjugate_acid_of CHEBI:25619

[Term]
id: CHEBI:30789
name: 4-sulfobenzoic acid
alt_id: CHEBI:20477
alt_id: CHEBI:1936
def: "A sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship." []
synonym: "4-sulphobenzoic acid" RELATED [ChEBI:]
synonym: "4-sulfobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S-C6H4-COOH" RELATED [ChEBI:]
synonym: "p-sulfobenzoic acid" RELATED [ChemIDplus:]
synonym: "para-sulfobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16309
is_a: CHEBI:26825
relationship: is_conjugate_acid_of CHEBI:20476

[Term]
id: CHEBI:16741
name: 4-(beta-D-glucosyloxy)benzoic acid
alt_id: CHEBI:20294
alt_id: CHEBI:1776
def: "A beta-D-glucoside of 4-hydroxybenzoic acid." []
synonym: "p-hydroxybenzoic acid beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "4-hydroxybenzoic acid 4-O-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" RELATED [ChEBI:]
synonym: "p-hydroxybenzoic acid 4-O-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "4-O-beta-D-glucopyranosyl-p-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11935
is_a: CHEBI:22723
is_a: CHEBI:22798

[Term]
id: CHEBI:1395
name: 3,5-dibromo-4-hydroxybenzoic acid
def: "A derivative of p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring." []
synonym: "DiBrHBz" RELATED [ChEBI:]
synonym: "3,5-Dibromo-4-hydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "3,5-dibromo-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromoxynylbenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H4Br2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27544
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:57274

[Term]
id: CHEBI:27991
name: benzonitrile
alt_id: CHEBI:22725
alt_id: CHEBI:3033
def: "A benzene that has formula C7H5N." []
synonym: "benzoic acid nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "C6H5-CN" RELATED [IUPAC:]
synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl cyanide" RELATED [KEGG COMPOUND:]
synonym: "Cyanobenzene" RELATED [KEGG COMPOUND:]
synonym: "Benzonitrile" EXACT [KEGG COMPOUND:]
synonym: "C7H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22712
is_a: CHEBI:18379

[Term]
id: CHEBI:37829
name: benzonitrile oxide
def: "A nitrile oxide that has formula C7H5NO." []
synonym: "benzylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:]
synonym: "(benzylidyneammoniumyl)oxidanide" RELATED [IUPAC:]
synonym: "benzonitrile, N-oxide" RELATED [ChemIDplus:]
synonym: "benzonitrile oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylnitrile oxide" RELATED [NIST Chemistry WebBook:]
synonym: "C7H5NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=N#Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUNPTMGXSSDZHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47838

[Term]
id: CHEBI:38622
name: 4-cyanophenol
def: "A phenol that has formula C7H5NO." []
synonym: "p-Cyanophenol" RELATED [ChemIDplus:]
synonym: "4-Hydroxybenzoic acid nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Hydroxybenzonitrile" RELATED [ChemIDplus:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVNOWLNNPYYEOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:38621
name: cyanophos
def: "An organothiophosphate insecticide that has formula C9H10NO3PS." []
synonym: "Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester" RELATED [ChemIDplus:]
synonym: "4-(Dimethoxyphosphinothioyloxy)benzonitrile" RELATED [ChemIDplus:]
synonym: "O-(4-cyanophenyl) O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "O,O-Dimethyl-O-p-cyanophenyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "O-(4-cyanophenyl) O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-p-Cyanophenyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "Ciafos" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl O-(4-cyanophenyl) thionophosphate" RELATED [ChemIDplus:]
synonym: "C9H10NO3PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCKHCCSZFPSHGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:37512

[Term]
id: CHEBI:943
name: 2,6-dichlorobenzonitrile
def: "An organochlorine compound that has formula C7H3Cl2N." []
synonym: "2,6-DBN" RELATED [ChemIDplus:]
synonym: "Dichlobanil" RELATED [KEGG COMPOUND:]
synonym: "2,6-Dichlorophenyl cyanide" RELATED [ChemIDplus:]
synonym: "2,6-dichlorobenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dichlorobenzonitrile" EXACT [KEGG COMPOUND:]
synonym: "dichlobenil" RELATED [ChemIDplus:]
synonym: "2,6-Dichlorobenzoic acid nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "C7H3Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(Cl)c1C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:39979
name: 3-(\{(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl\}methyl)benzonitrile
is_a: CHEBI:25477
is_a: CHEBI:24780
is_a: CHEBI:24628

[Term]
id: CHEBI:46581
name: 2-(\{8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl\}methyl)benzonitrile
is_a: CHEBI:48588
is_a: CHEBI:25810

[Term]
id: CHEBI:42665
name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile
def: "The (1S,2R)-diastereomer of the racemic drug candidate, finrozole." []
synonym: "4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15FN4O" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLJZVZKQYSKYNV-MSOLQXFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:37143

[Term]
id: CHEBI:38227
name: macrophomic acid
def: "A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively." []
synonym: "4-acetyl-3-methoxy-5-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C)c1C(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWSISRLRTQOQNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:38228
is_a: CHEBI:25238

[Term]
id: CHEBI:38454
name: benzohydrazide
def: "A carbohydrazide that has formula C7H8N2O." []
synonym: "benzoic hydrazide" RELATED [NIST Chemistry WebBook:]
synonym: "benzhydrazide" RELATED [NIST Chemistry WebBook:]
synonym: "benzoic acid, hydrazide" RELATED [NIST Chemistry WebBook:]
synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-CO-NH-NH2" RELATED [IUPAC:]
synonym: "benzoylhydrazine" RELATED [ChemIDplus:]
synonym: "C7H8N2O" RELATED FORMULA [ChEBI:]
synonym: "NNC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WARCRYXKINZHGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:38450
name: chromafenozide
def: "A bisacylhydrazine insecticide that has formula C24H30N2O3." []
synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromafenozide" EXACT [ChemIDplus:]
synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPNSNYBUADCFDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38455

[Term]
id: CHEBI:38453
name: 1,2-dibenzoylhydrazine
def: "A carbohydrazide that has formula C14H12N2O2." []
synonym: "1,2-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzoylhydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "benzoic acid, 2-benzoylhydrazide" RELATED [ChemIDplus:]
synonym: "dibenzoylhydrazine" RELATED [ChemIDplus:]
synonym: "C6H5-CO-NH-NH-CO-C6H5" RELATED [IUPAC:]
synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C(NNC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRRIYLZJLGTQJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:38457
name: N'-benzoyl-N-(tert-butyl)benzohydrazide
def: "A bisacylhydrazine insecticide that has formula C18H20N2O2." []
synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" RELATED [IUPAC:]
synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "RH 5849" RELATED [ChemIDplus:]
synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:]
synonym: "C18H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NISLLQUWIJASOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38455

[Term]
id: CHEBI:38451
name: halofenozide
def: "A bisacylhydrazine insecticide that has formula C18H19ClN2O2." []
synonym: "halofenozide" EXACT [ChemIDplus:]
synonym: "N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:]
synonym: "C18H19ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNKHSLKYRMDDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38455

[Term]
id: CHEBI:38449
name: methoxyfenozide
def: "A bisacylhydrazine insecticide that has formula C22H28N2O3." []
synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" RELATED [ChemIDplus:]
synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide" RELATED [ChemIDplus:]
synonym: "methoxyfenozide" EXACT [ChemIDplus:]
synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:]
synonym: "C22H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38455

[Term]
id: CHEBI:38452
name: tebufenozide
def: "A bisacylhydrazine insecticide that has formula C22H28N2O2." []
synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" RELATED [ChemIDplus:]
synonym: "N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide" RELATED [ChemIDplus:]
synonym: "tebufenozide" EXACT [ChemIDplus:]
synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38455

[Term]
id: CHEBI:52604
name: N'-formyl-2-hydroxybenzohydrazide
def: "A carbohydrazide that has formula C8H8N2O3." []
synonym: "N-formylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "N-formylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "H3fshz" RELATED [SUBMITTER:]
synonym: "N-formylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "N'-formyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O3/c11-5-9-10-8(13)6-3-1-2-4-7(6)12/h1-5,12H,(H,9,11)(H,10,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKOBGJNIHZDKRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52605
name: N'-acetyl-2-hydroxybenzohydrazide
def: "A carbohydrazide that has formula C9H10N2O3." []
synonym: "N-acetylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "N-acetylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "H3ashz" RELATED [SUBMITTER:]
synonym: "N-acetylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "N'-acetyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O3/c1-6(12)10-11-9(14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,12)(H,11,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDACCTGBJAMTDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52606
name: N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide
def: "A carbohydrazide that has formula C20H16N2O3." []
synonym: "H3pbshz" RELATED [SUBMITTER:]
synonym: "N-4-phenylbenzosalicylhydrazide" RELATED [SUBMITTER:]
synonym: "N-4-phenylbenzosalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "N'-(2-hydroxybenzoyl)[1,1'-biphenyl]-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-4-phenylbenzosalicylhydrazine" RELATED [SUBMITTER:]
synonym: "C20H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N2O3/c23-18-9-5-4-8-17(18)20(25)22-21-19(24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,23H,(H,21,24)(H,22,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROQPEZOCEUADDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52607
name: N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide
def: "A carbohydrazide that has formula C22H20N2O3." []
synonym: "H3dppshz" RELATED [SUBMITTER:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "C22H20N2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20N2O3/c25-20-14-8-7-13-18(20)22(27)24-23-21(26)15-19(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,19,25H,15H2,(H,23,26)(H,24,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRIHNTLWSRTOIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52608
name: 2-hydroxy-N'-propionylbenzohydrazide
def: "A carbohydrazide that has formula C10H12N2O3." []
synonym: "H3pshz" RELATED [SUBMITTER:]
synonym: "2-hydroxy-N'-propanoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-propionylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "N-propionylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "N-propionylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O3/c1-2-9(14)11-12-10(15)7-5-3-4-6-8(7)13/h3-6,13H,2H2,1H3,(H,11,14)(H,12,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXTBBELJZACUHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52609
name: N'-acetyl-2-aminobenzohydrazide
def: "A carbohydrazide that has formula C9H11N3O2." []
synonym: "N'-acetyl-2-aminobenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylaminobenzhydrazidate" RELATED [SUBMITTER:]
synonym: "H4aahz" RELATED [SUBMITTER:]
synonym: "N-acetylaminobenzhydrazine" RELATED [SUBMITTER:]
synonym: "N-acetylaminobenzhydrazide" RELATED [SUBMITTER:]
synonym: "C9H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NNC(=O)c1ccccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DASNIOAINRBXFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52611
name: N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide
def: "A carbohydrazide that has formula C16H16N2O5." []
synonym: "2,6-dimethoxybenzoylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dimethoxybenzoylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "2,6-dimethoxybenzoylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "C16H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHBHUPPOSSJZSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:52670
name: N'-hexanoyl-2-hydroxybenzohydrazide
def: "A 2-hydroxy-substituted benzohydrazide having a hexanoyl group at the N'-position" []
synonym: "N-hexanoylsalicylhydrazine" RELATED [SUBMITTER:]
synonym: "N-hexanoylsalicylhydrazide" RELATED [SUBMITTER:]
synonym: "N'-hexanoyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexanoylsalicylhydrazidate" RELATED [SUBMITTER:]
synonym: "H3hshz" RELATED [SUBMITTER:]
synonym: "C13H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O3/c1-2-3-4-9-12(17)14-15-13(18)10-7-5-6-8-11(10)16/h5-8,16H,2-4,9H2,1H3,(H,14,17)(H,15,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMTBPVKDEXDZCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:41033
name: benzamidine
alt_id: CHEBI:41025
alt_id: CHEBI:40917
alt_id: CHEBI:3022
def: "A carboxamidine that has formula C7H8N2." []
synonym: "BENZAMIDINE" EXACT [PDBeChem:]
synonym: "benzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylamidine" RELATED [ChemIDplus:]
synonym: "Benzamidine" EXACT [KEGG COMPOUND:]
synonym: "C7H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXXJHWLDUBFPOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359

[Term]
id: CHEBI:38815
name: benzoic anhydride
def: "An acyclic carboxylic anhydride that has formula C14H10O3." []
synonym: "phenyl anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "benzoyl anhydride" RELATED [ChemIDplus:]
synonym: "benzoic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoyl benzoate" RELATED [ChemIDplus:]
synonym: "Benzoesaeureanhydrid" RELATED [ChEBI:]
synonym: "benzoic acid, anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(OC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHIHQLCVLOXUJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:38813
name: benzoximate
def: "An organochlorine acaricide that has formula C18H18ClNO5." []
synonym: "ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate" RELATED [ChemIDplus:]
synonym: "(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoximate" EXACT [ChemIDplus:]
synonym: "benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride" RELATED [ChemIDplus:]
synonym: "3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate" RELATED [ChemIDplus:]
synonym: "C18H18ClNO5" RELATED FORMULA [ChEBI:]
synonym: "CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZMIHNKNQJJVRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657

[Term]
id: CHEBI:45331
name: 1-(4-carboxy-2-guanidinophenyl)-5,5-bis(hydroxymethyl)pyrrolidin-2-one
is_a: CHEBI:24436
is_a: CHEBI:38275

[Term]
id: CHEBI:45265
name: 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one
def: "A ring assembly that has formula C18H26N2O5." []
synonym: "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" RELATED [PDBeChem:]
synonym: "C18H26N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:36820

[Term]
id: CHEBI:43250
name: 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid
is_a: CHEBI:38275

[Term]
id: CHEBI:46796
name: pentafluorobenzoic acid
def: "An organofluorine compound that has formula C7HF5O2." []
synonym: "pentafluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5,6-Pentafluorobenzoic acid" RELATED [ChemIDplus:]
synonym: "Perfluorobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7HF5O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZERDTREOUSUHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:39425
name: pentafluorobenzoyl chloride
def: "The acid chloride of pentafluorobenzoic acid.  It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography." []
synonym: "pentafluorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5,6-pentafluorobenzoyl chloride" RELATED [ChEBI:]
synonym: "C7ClF5O" RELATED FORMULA [ChemIDplus:]
synonym: "Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYHOHFDYWMPGJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:41099
name: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
is_a: CHEBI:39430
is_a: CHEBI:25477

[Term]
id: CHEBI:47673
name: 2-chloro-5-(5-\{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl\}furan-2-yl)benzoic acid
is_a: CHEBI:36683
is_a: CHEBI:24129
is_a: CHEBI:48891

[Term]
id: CHEBI:41325
name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzoic acid
is_a: CHEBI:24129
is_a: CHEBI:48891

[Term]
id: CHEBI:40479
name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
is_a: CHEBI:48435

[Term]
id: CHEBI:48543
name: benzoyloxy group
is_a: CHEBI:33456

[Term]
id: CHEBI:49223
name: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
def: "An oxo carboxylic acid that has formula C11H8O5." []
synonym: "2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Carboxybenzalpyruvate" RELATED [ChemIDplus:]
synonym: "2-Cbap" RELATED [ChemIDplus:]
synonym: "C11H8O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754

[Term]
id: CHEBI:15612
name: trans-2-carboxybenzylidenepyruvic acid
alt_id: CHEBI:194
alt_id: CHEBI:10877
alt_id: CHEBI:18557
def: "A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid where the C=C double bond has (E)-configuration." []
synonym: "2-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid" RELATED [ChEBI:]
synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:]
synonym: "trans-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:]
synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate" RELATED [UniProt:]
synonym: "C11H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49223

[Term]
id: CHEBI:49222
name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
def: "The (Z)-isomer of 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." []
synonym: "2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:]
synonym: "(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:]
synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49223
relationship: is_conjugate_acid_of CHEBI:58794

[Term]
id: CHEBI:40813
name: 4-methoxybenzoic acid
alt_id: CHEBI:1889
alt_id: CHEBI:40807
def: "A methoxybenzoic acid that has formula C8H8O3." []
synonym: "4-Anisic acid" RELATED [KEGG COMPOUND:]
synonym: "4-Methoxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-anisic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-methoxybenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "draconic acid" RELATED [NIST Chemistry WebBook:]
synonym: "anisic acid" RELATED [ChemIDplus:]
synonym: "4-METHOXYBENZOIC ACID" EXACT [PDBeChem:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25238
relationship: is_conjugate_acid_of CHEBI:16639

[Term]
id: CHEBI:50116
name: 4-hydroxy-3-octaprenylbenzoic acid
def: "A monohydroxybenzoic acid that has formula C47H70O3." []
synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H70O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTIBHEBNILDQKX-LQOKPSQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:1617

[Term]
id: CHEBI:31116
name: 3-hexaprenyl-4-hydroxybenzoic acid
def: "A monohydroxybenzoic acid that has formula C37H54O3." []
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389

[Term]
id: CHEBI:24676
name: hydroxybenzoic acids
def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." []
is_a: CHEBI:22723
is_a: CHEBI:35868

[Term]
id: CHEBI:23778
name: dihydroxybenzoic acid
synonym: "dihydroxybenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:32807
name: o-orsellinic acid
alt_id: CHEBI:7791
alt_id: CHEBI:25621
def: "A dihydroxybenzoic acid that has formula C8H8O4." []
synonym: "orsellic acid" RELATED [ChemIDplus:]
synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orsellinsaeure" RELATED [ChEBI:]
synonym: "4,6-Dihydroxy-o-toluic acid" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dihydroxy-6-methylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "o-Orsellinic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMKYESDOVDKZKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16162
is_a: CHEBI:23778

[Term]
id: CHEBI:15871
name: o-orsellinate depside
alt_id: CHEBI:7792
alt_id: CHEBI:14701
alt_id: CHEBI:25725
def: "A benzoate ester that has formula C16H14O7." []
synonym: "Lecanoric acid" RELATED [ChemIDplus:]
synonym: "2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester" RELATED [ChemIDplus:]
synonym: "4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lecanoric acid" RELATED [KEGG COMPOUND:]
synonym: "Orsellinate depside" RELATED [KEGG COMPOUND:]
synonym: "C16H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEMSJKZDHNSSEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054
relationship: is_conjugate_acid_of CHEBI:57548

[Term]
id: CHEBI:16725
name: 2,3-dihydroxy-p-cumic acid
alt_id: CHEBI:884
def: "A dihydroxybenzoic acid that has formula C10H12O4." []
synonym: "2,3-dihydroxy-4-isopropylbenzoic acid" RELATED [ChEBI:]
synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoic acid" RELATED [ChEBI:]
synonym: "4-isopropyl-o-pyrocatechuic acid" RELATED [ChEBI:]
synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxy-p-cumate" RELATED [KEGG COMPOUND:]
synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C(O)=O)c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHDLAGPONFNQMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778
relationship: is_conjugate_acid_of CHEBI:36647

[Term]
id: CHEBI:16068
name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid
alt_id: CHEBI:19773
alt_id: CHEBI:11654
alt_id: CHEBI:1273
def: "The 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid." []
synonym: "2-Protocatechuoyl phloroglucinolcarboxylate" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4DiOH-6(2,4DiOHBenAcid)BenzAcid" RELATED [ChemIDplus:]
synonym: "2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "2-Protocatechoylphloroglucinolcarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C14H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778
is_a: CHEBI:36054
relationship: is_conjugate_acid_of CHEBI:57628

[Term]
id: CHEBI:50775
name: 3-decaprenyl-4,5-dihydroxybenzoic acid
def: "A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group." []
synonym: "3,4-dihydroxy-5-decaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acid" RELATED [ChEBI:]
synonym: "all-trans-3-decaprenyl-4,5-dihydroxybenzoic acid" RELATED [ChEBI:]
synonym: "all-trans-3,4-dihydroxy-5-decaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C57H86O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGWUGDIATLOPBN-BHZQGFRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778
is_a: CHEBI:33566
relationship: is_conjugate_acid_of CHEBI:62793

[Term]
id: CHEBI:50776
name: 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group." []
synonym: "all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxy-5-decaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoic acid" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H88O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCQCNOIKXGNDLX-RDSVHMIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25238
is_a: CHEBI:25389
is_a: CHEBI:33853
relationship: is_conjugate_acid_of CHEBI:62796

[Term]
id: CHEBI:62788
name: 3-nonaprenyl-4,5-dihydroxybenzoic acid
def: "A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group." []
synonym: "all-trans-3-nonaprenyl-4,5-dihydroxybenzoic acid" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "all-trans-3,4-dihydroxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,7,11,15,19,23,27,31,35-nonamethyltetracosa-2,6,10,14,18,22,26,30,34-nonaenyl)-4,5-dihydroxybenzoic acid" RELATED [MetaCyc:]
synonym: "C52H78O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMSCZYMOUYOENK-OPSRSWOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23778
is_a: CHEBI:33566
relationship: is_conjugate_acid_of CHEBI:62789

[Term]
id: CHEBI:62790
name: 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid
def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group." []
synonym: "all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid" RELATED [ChEBI:]
synonym: "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid" RELATED [MetaCyc:]
synonym: "all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H80O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDPPBYXDOXRDHA-JSGWLJPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:62791
is_a: CHEBI:25238

[Term]
id: CHEBI:25389
name: monohydroxybenzoic acid
def: "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring." []
synonym: "monohydroxybenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:30816
name: vanillic acid
alt_id: CHEBI:9933
alt_id: CHEBI:27278
def: "A methoxybenzoic acid that has formula C8H8O4." []
synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxybenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
is_a: CHEBI:25238
relationship: is_conjugate_acid_of CHEBI:16632

[Term]
id: CHEBI:46477
name: methyl vanillate
def: "A benzoate ester that has formula C9H10O4." []
synonym: "VANILLATE" RELATED [PDBeChem:]
synonym: "Methyl 3-methoxy-4-hydroxybenzoate" RELATED [ChemIDplus:]
synonym: "methyl 4-hydroxy-3-methoxybenzoate" RELATED [PDBeChem:]
synonym: "methyl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxybenzoic acid methyl ester" RELATED [ChemIDplus:]
synonym: "Vanillic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:50778
name: hydroxybenzoic acid
def: "A monohydroxybenzoic acid that has a formula of C7H6O3 and consists of benzoic acid with one of the ring hydrogens replaced by a hydroxy group." []
synonym: "hydroxybenzoic acids" RELATED [ChEBI:]
synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25389

[Term]
id: CHEBI:16914
name: salicylic acid
alt_id: CHEBI:45521
alt_id: CHEBI:26597
alt_id: CHEBI:9006
def: "ortho-Hydroxylated benzoic acid. It is obtained from the bark of the white willow and wintergreen leaves." []
synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "o-carboxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "o-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem:]
synonym: "o-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "Salicylic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30762
is_a: CHEBI:50778

[Term]
id: CHEBI:39669
name: diflunisal
alt_id: CHEBI:39656
alt_id: CHEBI:4538
def: "An organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position." []
synonym: "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolobid" RELATED [ChemIDplus:]
synonym: "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "5-(2,4-difluorophenyl)salicylic acid" RELATED [ChemIDplus:]
synonym: "Diflunisal" EXACT [KEGG COMPOUND:]
synonym: "C13H8F2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:15365
name: acetylsalicylic acid
alt_id: CHEBI:22203
alt_id: CHEBI:2890
alt_id: CHEBI:22188
alt_id: CHEBI:40705
def: "Benzoic acid carrying an acetoxy group at the 2-position." []
synonym: "o-carboxyphenyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "Azetylsalizylsaeure" RELATED [ChEBI:]
synonym: "acide 2-(acetyloxy)benzoique" RELATED [IUPAC:]
synonym: "Acetylsalicylsaeure" RELATED [ChemIDplus:]
synonym: "ASA" RELATED [ChemIDplus:]
synonym: "acide acetylsalicylique" RELATED INN [ChemIDplus:]
synonym: "Easprin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "acido acetilsalicilico" RELATED INN [NIST Chemistry WebBook:]
synonym: "acidum acetylsalicylicum" RELATED INN [NIST Chemistry WebBook:]
synonym: "o-acetoxybenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "O-acetylsalicylic acid" RELATED [ChemIDplus:]
synonym: "Aspirin" RELATED [KEGG COMPOUND:]
synonym: "2-Acetoxybenzenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "salicylic acid acetate" RELATED [ChemIDplus:]
synonym: "Acetylsalicylate" RELATED [KEGG COMPOUND:]
synonym: "2-acetoxybenzoic acid" RELATED [ChemIDplus:]
synonym: "2-(ACETYLOXY)BENZOIC ACID" RELATED [PDBeChem:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:13719
is_a: CHEBI:22723
is_a: CHEBI:47622

[Term]
id: CHEBI:17637
name: 6-methylsalicylic acid
alt_id: CHEBI:1165
alt_id: CHEBI:19649
alt_id: CHEBI:28178
alt_id: CHEBI:20743
alt_id: CHEBI:2218
def: "A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group." []
synonym: "2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Cresotic acid" RELATED [ChemIDplus:]
synonym: "6-Hydroxy-o-toluic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-6-methylbenzoic acid" RELATED [ChemIDplus:]
synonym: "6-Methylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "Methylsalicylic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCJMNOSIAGSZBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:36658

[Term]
id: CHEBI:32587
name: 2-hydroxybenzoyl-CoA
def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid." []
synonym: "salicoyl-CoA" RELATED [ChEBI:]
synonym: "2-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "o-hydroxybenzoyl-CoA" RELATED [ChEBI:]
synonym: "salicoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTKKDFTVSNSVEE-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61940
is_a: CHEBI:62618

[Term]
id: CHEBI:38703
name: isopropyl salicylate
def: "Isopropyl ester of salicylic acid." []
synonym: "1-methylethyl 2-hydroxybenzoate" RELATED [IUPAC:]
synonym: "Salicylic acid, isopropyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "propan-2-yl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iso-propyl salicylate" RELATED [NIST Chemistry WebBook:]
synonym: "Isopropyl o-hydroxybenzoate" RELATED [NIST Chemistry WebBook:]
synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEULQIJMIOWCHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:6009
name: isofenphos
def: "A phosphonic ester that has formula C15H24NO4PS." []
synonym: "2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate" RELATED [ChemIDplus:]
synonym: "propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoate" RELATED [IUPAC:]
synonym: "isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate" RELATED [ChemIDplus:]
synonym: "O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate" RELATED [ChemIDplus:]
synonym: "isophenphos" RELATED [ChemIDplus:]
synonym: "isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate" RELATED [IUPAC:]
synonym: "Isofenphos" EXACT [KEGG COMPOUND:]
synonym: "Oftanol" RELATED [ChemIDplus:]
synonym: "C15H24NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOQADATXFBOEGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:37592
is_a: CHEBI:37735

[Term]
id: CHEBI:38704
name: isocarbophos
def: "A phosphonic ester that has formula C11H16NO4PS." []
synonym: "propan-2-yl 2-{[amino(methoxy)phosphorothioyl]oxy}benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Methylphosphoramidothioate, O-ester with isopropyl salicylate" RELATED [ChemIDplus:]
synonym: "Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate" RELATED [ChemIDplus:]
synonym: "isopropyl O-(methoxyaminothiophosphoryl)salicylate" RELATED [ChEBI:]
synonym: "C11H16NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFVOXLJXJBQDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:37592
is_a: CHEBI:37735

[Term]
id: CHEBI:6775
name: mesalamine
def: "An aromatic amine comprising salicylic acid having an amino group at the 5-position." []
synonym: "5-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mesalazinum" RELATED [ChemIDplus:]
synonym: "Mesalazine" RELATED [KEGG DRUG:]
synonym: "Fisalamine" RELATED BRAND_NAME [DrugBank:]
synonym: "Mesalazina" RELATED [ChemIDplus:]
synonym: "Iialda" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "5-Aminosalicylic acid" RELATED [ChemIDplus:]
synonym: "p-Aminosalicylsaeure" RELATED [ChEBI:]
synonym: "Salofalk" RELATED BRAND_NAME [DrugBank:]
synonym: "mesalazine" RELATED INN [DrugBank:]
synonym: "Asacol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Mesasal" RELATED BRAND_NAME [DrugBank:]
synonym: "5-ASA" RELATED [ChemIDplus:]
synonym: "3-carboxy-4-hydroxyaniline" RELATED [ChEBI:]
synonym: "Asacolitin" RELATED BRAND_NAME [DrugBank:]
synonym: "Pentasa" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Lixacol" RELATED BRAND_NAME [DrugBank:]
synonym: "Rowasa" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Canasa" RELATED BRAND_NAME [DrugBank:]
synonym: "Claversal" RELATED BRAND_NAME [DrugBank:]
synonym: "m-Aminosalicylic acid" RELATED [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33860
relationship: is_conjugate_acid_of CHEBI:20551

[Term]
id: CHEBI:53648
name: 2-hydroxy-3,5-dinitrobenzoic acid
def: "A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions." []
synonym: "3,5-Dinitrosalicylate" RELATED [ChemIDplus:]
synonym: "o-dinitrocarboxylphenol" RELATED [ChEBI:]
synonym: "3,5-Dinitro-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "o-DNCP" RELATED [ChEBI:]
synonym: "3,5-Dinitrosalicylic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4N2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWFUFLREGJMOIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:25389

[Term]
id: CHEBI:34918
name: phenyl salicylate
def: "Phenyl ester of salicylic acid." []
synonym: "2-Phenoxycarbonylphenol" RELATED [ChemIDplus:]
synonym: "Phenyl-2-hydroxybenzoate" RELATED [ChemIDplus:]
synonym: "Phenol salicylate" RELATED [ChemIDplus:]
synonym: "phenyl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-benzoic acid phenyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C13H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:20141
name: 3-methylsalicylic acid
def: "A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position." []
synonym: "Cresotinic acid" RELATED [ChemIDplus:]
synonym: "o-Homosalicylic acid" RELATED [ChemIDplus:]
synonym: "3-Methyl-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "acide hydroxytoluique" RELATED INN [ChemIDplus:]
synonym: "Homosalicylic acid" RELATED [ChemIDplus:]
synonym: "Hydroxytoluylsaeure" RELATED [ChemIDplus:]
synonym: "3-MS" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-m-toluic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Cresotinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxy-3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-m-toluic acid" RELATED [ChemIDplus:]
synonym: "hydroxytoluic acid" RELATED INN [ChemIDplus:]
synonym: "2,3-Cresotinic acid" RELATED [ChemIDplus:]
synonym: "o-Cresotic acid" RELATED [ChemIDplus:]
synonym: "3-Methylsalicylsaeure" RELATED [ChemIDplus:]
synonym: "o-Cresotinic acid" RELATED [ChemIDplus:]
synonym: "Cresotic acid" RELATED [ChemIDplus:]
synonym: "acido hidroxitoluico" RELATED INN [ChemIDplus:]
synonym: "2-Hydroxy-3-methylbenzoic acid" RELATED [ChemIDplus:]
synonym: "acidum hydroxytoluicum" RELATED INN [ChemIDplus:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389

[Term]
id: CHEBI:20415
name: 4-hydroxymethylsalicylic acid
def: "A hydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position." []
synonym: "2-hydroxy-4-(hydroxymethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxymethyl-2-hydroxybenzoic acid" RELATED [ChEBI:]
synonym: "2-Hydroxy-4-hydroxymethylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSQWHAJLUOQMFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24676
is_a: CHEBI:16914

[Term]
id: CHEBI:20450
name: 4-methylsalicylic acid
def: "A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position." []
synonym: "m-Homosalicylic acid" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-p-toluic acid" RELATED [ChemIDplus:]
synonym: "m-Cresotinic acid" RELATED [ChemIDplus:]
synonym: "gamma-Cresotic acid" RELATED [ChemIDplus:]
synonym: "2,4-Cresotic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methyl-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "gamma-cresotic acid" RELATED [NIST Chemistry WebBook:]
synonym: "m-Cresotic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-4-methylbenzoic acid" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-4-methylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJESAXZANHETJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
is_a: CHEBI:16914

[Term]
id: CHEBI:30764
name: 3-hydroxybenzoic acid
alt_id: CHEBI:20064
alt_id: CHEBI:1538
alt_id: CHEBI:39892
def: "A hydroxybenzoic acid that has formula C7H6O3." []
synonym: "m-salicylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-carboxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "m-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "3-HYDROXYBENZOIC ACID" EXACT [PDBeChem:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50778
relationship: is_conjugate_acid_of CHEBI:16193

[Term]
id: CHEBI:15484
name: 3-hydroxybenzoyl-CoA
alt_id: CHEBI:20065
alt_id: CHEBI:11829
alt_id: CHEBI:1539
def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid." []
synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "m-hydroxybenzoyl-CoA" RELATED [ChEBI:]
synonym: "m-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTBCMZVWWNFUFR-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57342
is_a: CHEBI:61940

[Term]
id: CHEBI:30763
name: 4-hydroxybenzoic acid
alt_id: CHEBI:1858
alt_id: CHEBI:20398
alt_id: CHEBI:44949
def: "A derivative of benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." []
synonym: "p-salicylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-carboxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "P-HYDROXYBENZOIC ACID" RELATED [PDBeChem:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50778
relationship: is_conjugate_acid_of CHEBI:17879

[Term]
id: CHEBI:15500
name: 4-hydroxybenzoyl-CoA
alt_id: CHEBI:40998
alt_id: CHEBI:20399
alt_id: CHEBI:12005
alt_id: CHEBI:12004
alt_id: CHEBI:1859
def: "An aroyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A." []
synonym: "4-Hydroxybenzoyl-coa" EXACT [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coenzyme A, S-(4-hydroxybenzoate)" RELATED [ChemIDplus:]
synonym: "p-hydroxybenzoyl-CoA" RELATED [ChEBI:]
synonym: "p-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-Hydroxybenzoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "S-(4-hydroxybenzoyl)-CoA" RELATED [ChEBI:]
synonym: "4-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57356
is_a: CHEBI:61940

[Term]
id: CHEBI:53685
name: 3,5-dichloro-4-hydroxybenzoic acid
def: "A derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring." []
synonym: "DiClHBz" RELATED [ChEBI:]
synonym: "3,5-dichloro-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AULKDLUOQCUNOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:53686

[Term]
id: CHEBI:61122
name: 3-geranyl-4-hydroxybenzoic acid
def: "A monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position." []
synonym: "3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKIMBCGCVPYUTJ-NTUHNPAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:60878

[Term]
id: CHEBI:61281
name: 5-nitrosalicylic acid
def: "A monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group." []
synonym: "2-hydroxy-5-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anilotic acid" RELATED [ChemIDplus:]
synonym: "5-nitro-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H5NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(ccc1O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:61268

[Term]
id: CHEBI:267413
name: balsalazide
def: "A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond." []
synonym: "balsalazide" RELATED INN [ChemIDplus:]
synonym: "balsalazidum" RELATED INN [ChemIDplus:]
synonym: "(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "balsalazido" RELATED [ChemIDplus:]
synonym: "balsalazida" RELATED INN [ChemIDplus:]
synonym: "5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid" RELATED [ChEBI:]
synonym: "3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid" RELATED [IUPAC:]
synonym: "(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid" RELATED [ChEBI:]
synonym: "C17H15N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59165
is_a: CHEBI:25389

[Term]
id: CHEBI:27115
name: trihydroxybenzoic acid
synonym: "trihydroxybenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:30778
name: gallic acid
alt_id: CHEBI:5268
alt_id: CHEBI:24180
def: "A trihydroxybenzoic acid that has formula C7H6O5." []
synonym: "3,4,5-trihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,5-Trihydroxybenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "Pyrogallol-5-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Gallic acid" EXACT [KEGG COMPOUND:]
synonym: "3,4,5-trihydroxybenzoic acid" RELATED [ChEBI:]
synonym: "C7H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16918
is_a: CHEBI:27115

[Term]
id: CHEBI:30814
name: digallic acid
alt_id: CHEBI:4543
alt_id: CHEBI:23723
def: "A benzoate ester that has formula C14H10O9." []
synonym: "Gallic acid 3-monogallate" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Digallic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H10O9" RELATED FORMULA [ChEBI:]
synonym: "C14H10O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054
relationship: is_conjugate_acid_of CHEBI:17866

[Term]
id: CHEBI:28647
name: 3-O-methylgallic acid
alt_id: CHEBI:1615
def: "A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted to the corresponding methyl ether." []
synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [ChemIDplus:]
synonym: "gallic acid 3-methyl ether" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19950
is_a: CHEBI:33566
is_a: CHEBI:22723

[Term]
id: CHEBI:37576
name: gallate ester
synonym: "gallate esters" RELATED [ChEBI:]
synonym: "gallate ester" EXACT [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:4806
name: (-)-epigallocatechin 3-gallate
synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Epigallocatechin-3-o-gallate" RELATED [ChemIDplus:]
synonym: "EGCG" RELATED [ChemIDplus:]
synonym: "Epigallocatechin 3-gallate" RELATED [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMBWREPUVVBILR-WIYYLYMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37576

[Term]
id: CHEBI:9522
name: theogallin
def: "A gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group)." []
synonym: "Theogallin" EXACT [KEGG COMPOUND:]
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDPLFHGGZNSKDS-FTBFGRRBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37576
is_a: CHEBI:25384
is_a: CHEBI:26878

[Term]
id: CHEBI:49215
name: galloyl alpha-D-glucose
synonym: "galloyl alpha-D-glucoses" RELATED [ChEBI:]
is_a: CHEBI:35436

[Term]
id: CHEBI:479
name: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
def: "A galloyl alpha-D-glucose that has formula C34H28O22." []
synonym: "1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-Tetragalloyl-alpha-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFLTYUCKJRFDOU-UEKZKNBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49215

[Term]
id: CHEBI:24183
name: galloyl beta-D-glucose
def: "A class of beta-D-glucose compounds having an unspecified number of O-galloyl groups in undeined positions." []
synonym: "galloyl beta-D-glucoses" RELATED [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:18082
name: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
alt_id: CHEBI:11132
alt_id: CHEBI:477
alt_id: CHEBI:18854
def: "A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions." []
synonym: "1,2,3,4,6-Pgg" RELATED [ChemIDplus:]
synonym: "beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)" RELATED [ChemIDplus:]
synonym: "1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentagalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C41H32O26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJYNZEYHSMRWBK-NIKIMHBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24183

[Term]
id: CHEBI:17527
name: 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose
alt_id: CHEBI:11134
alt_id: CHEBI:18858
alt_id: CHEBI:481
def: "A galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions." []
synonym: "1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,6-tetrakis-O-galloyl-beta-D-glucose" EXACT [ChEBI:]
synonym: "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RATQVALKDAUZBW-XPMKZLBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24183

[Term]
id: CHEBI:27395
name: 1,2,6-tris-O-galloyl-beta-D-glucose
alt_id: CHEBI:18976
alt_id: CHEBI:649
def: "A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions." []
synonym: "1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O,2-O,6-O-Trigalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C27H24O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLENXGNWVNSBQG-VFTFQOQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24183

[Term]
id: CHEBI:15723
name: 1,6-bis-O-galloyl-beta-D-glucose
alt_id: CHEBI:650
alt_id: CHEBI:11211
alt_id: CHEBI:18977
def: "A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions." []
synonym: "1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O,6-O-Digalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "1-O,6-O-digalloyl-beta-D-glucose" RELATED [ChEBI:]
synonym: "C20H20O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYGRISUQIZNHGM-IVABAYMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24183

[Term]
id: CHEBI:15834
name: 1-O-galloyl-beta-D-glucose
alt_id: CHEBI:655
alt_id: CHEBI:18984
alt_id: CHEBI:11255
alt_id: CHEBI:11217
alt_id: CHEBI:11210
def: "A galloyl-beta-D-glucose compound having a galloyl group at the 1-position." []
synonym: "1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Galloyl-beta-glucose" RELATED [KEGG COMPOUND:]
synonym: "beta-Glucogallin" RELATED [KEGG COMPOUND:]
synonym: "1-O-Galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "1-O-galloyl-beta-D-glucose" EXACT [ChEBI:]
synonym: "C13H16O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDVRUDXLQBVIKP-HQHREHCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24183

[Term]
id: CHEBI:296881
name: 3,4-dimethoxybenzoic acid
def: "A benzoic acid derivative carrying 3- and 4-methoxy substituents." []
synonym: "3,4-dimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Veratrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-Dimethoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "3,4-Dimethylprotocatechuic acid" RELATED [ChemIDplus:]
synonym: "Dimethylprotocatechuic acid" RELATED [ChemIDplus:]
synonym: "Veratric acid" RELATED [ChemIDplus:]
synonym: "Veratrumenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAUAQNGYDSHRET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
relationship: has_parent_hydride CHEBI:30746

[Term]
id: CHEBI:454991
name: 3,4,5-trimethoxybenzoic acid
def: "A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents." []
synonym: "3,4,5-trimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eudesmic acid" RELATED [ChemIDplus:]
synonym: "Tri-O-methylgallic acid" RELATED [ChemIDplus:]
synonym: "Trimethylgallic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Gallic acid trimethyl ether" RELATED [ChemIDplus:]
synonym: "5-methoxy-veratric acid" RELATED [ChemIDplus:]
synonym: "C10H12O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJSOFNCYXJUNBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
relationship: is_conjugate_acid_of CHEBI:58989
is_a: CHEBI:51683

[Term]
id: CHEBI:59007
name: 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
def: "A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring." []
synonym: "2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXKSEEXWAGLOIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:26144

[Term]
id: CHEBI:262350
name: 4-nitrobenzoic acid
def: "A nitrobenzoic acid having the nitro group at the 4-position." []
synonym: "4-Nitrodracylic acid" RELATED [ChemIDplus:]
synonym: "4-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Nitrobenzoic acid" RELATED [ChemIDplus:]
synonym: "p-Nitrodracylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1-Carboxy-4-nitrobenzene" RELATED [ChemIDplus:]
synonym: "p-Nitrobenzenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Nitrodracylic acid" RELATED [ChemIDplus:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTLNPYWUJOZPPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25553

[Term]
id: CHEBI:15515
name: benzoyl-CoA
alt_id: CHEBI:13882
alt_id: CHEBI:8952
alt_id: CHEBI:13883
alt_id: CHEBI:22735
def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-benzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "benzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "benzoyl-S-coenzyme A" RELATED [ChEBI:]
synonym: "S-Benzoate coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "Benzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C28H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57369
is_a: CHEBI:61940

[Term]
id: CHEBI:49178
name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
def: "An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydro-2,3-dihydroxybenzoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C28H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZYRZXMIVBMRTC-JKRHTJORSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58785
is_a: CHEBI:61940

[Term]
id: CHEBI:23412
name: cumic acid
synonym: "cumic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:28122
name: p-cumic acid
alt_id: CHEBI:10621
alt_id: CHEBI:23411
def: "A cumic acid that has formula C10H12O2." []
synonym: "4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Isopropylbenzoic acid" RELATED [ChemIDplus:]
synonym: "4-Isopropylbenzoic acid" RELATED [ChemIDplus:]
synonym: "Cumic acid" RELATED [ChemIDplus:]
synonym: "Cuminic acid" RELATED [ChemIDplus:]
synonym: "4-(1-Methylethyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23412
relationship: is_conjugate_acid_of CHEBI:25822

[Term]
id: CHEBI:23984
name: ethoxybenzoic acid
synonym: "ethoxybenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:25238
name: methoxybenzoic acid
def: "Any benzoic acid carrying one or more methoxy substituents." []
synonym: "methoxybenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:421840
name: O-methylsalicylic acid
def: "The methyl ether of salicylic acid." []
synonym: "2-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-anisic acid" RELATED [ChEBI:]
synonym: "2-Methoxy-benzoic acid" RELATED [ChEMBL:]
synonym: "2-Anisic acid" RELATED [ChemIDplus:]
synonym: "Salicylic acid methyl ether" RELATED [ChemIDplus:]
synonym: "ortho-methoxybenzoic acid" RELATED [ChEBI:]
synonym: "o-Methoxybenzoic acid" RELATED [ChemIDplus:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25238
relationship: is_conjugate_acid_of CHEBI:59128

[Term]
id: CHEBI:25280
name: methylbenzoic acid
synonym: "methylbenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:36632
name: o-toluic acid
alt_id: CHEBI:10610
alt_id: CHEBI:19782
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "Orthotoluic acid" RELATED [ChEBI:]
synonym: "2-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Toluylic acid" RELATED [ChEBI:]
synonym: "o-Toluic Acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-toluic acid" RELATED [ChEBI:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25280
relationship: is_conjugate_acid_of CHEBI:28872

[Term]
id: CHEBI:36635
name: p-toluic acid
alt_id: CHEBI:20482
alt_id: CHEBI:47121
alt_id: CHEBI:9623
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "p-Toluylic acid" RELATED [ChemIDplus:]
synonym: "p-Carboxytoluene" RELATED [ChemIDplus:]
synonym: "4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Toluic acid" RELATED [ChemIDplus:]
synonym: "p-Methylbenzoic acid" RELATED [ChemIDplus:]
synonym: "para-Toluic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Toluenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "4-Methylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "p-Toluic acid" EXACT [KEGG COMPOUND:]
synonym: "Crithminic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25280
relationship: is_conjugate_acid_of CHEBI:28856

[Term]
id: CHEBI:10589
name: m-toluic acid
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "3-toluic acid" RELATED [ChemIDplus:]
synonym: "m-Toluic Acid" EXACT [KEGG COMPOUND:]
synonym: "meta-Toluic acid" RELATED [ChemIDplus:]
synonym: "beta-Methylbenzoic acid" RELATED [ChemIDplus:]
synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Toluylic acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Bethylbenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28795
is_a: CHEBI:25280

[Term]
id: CHEBI:25553
name: nitrobenzoic acid
synonym: "nitrobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:26825
name: sulfobenzoic acid
synonym: "sulfobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:33555

[Term]
id: CHEBI:28585
name: 4-carboxy-4'-sulfoazobenzene
alt_id: CHEBI:1796
alt_id: CHEBI:20326
is_a: CHEBI:26825
is_a: CHEBI:22682

[Term]
id: CHEBI:36054
name: benzoate ester
def: "Esters of benzoic acid or substituted benzoic acids." []
synonym: "benzoate esters" RELATED [ChEBI:]
synonym: "benzoate ester" EXACT [ChEBI:]
synonym: "benzoic acid esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:62732

[Term]
id: CHEBI:41237
name: benzyl benzoate
alt_id: CHEBI:31267
alt_id: CHEBI:41230
def: "A benzoate ester that has formula C14H12O2." []
synonym: "Benylate" RELATED [ChemIDplus:]
synonym: "benzyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoic acid, benzyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "phenylmethyl benzoate" RELATED [ChemIDplus:]
synonym: "benzoic acid, phenylmethyl ester" RELATED [ChemIDplus:]
synonym: "BENZOIC ACID PHENYLMETHYLESTER" RELATED [PDBeChem:]
synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:]
synonym: "O=C(OCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:34034
name: tert-butyl benzoate
def: "A benzoate ester that has formula C11H14O2." []
synonym: "tert-butyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tert-Butyl benzoate" EXACT [KEGG COMPOUND:]
synonym: "trimethylcarbinol benzoate" RELATED [NIST Chemistry WebBook:]
synonym: "benzoic acid tert-butyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "benzoic acid 1,1-dimethylethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "1,1-Dimethylethyl benzoate" RELATED [KEGG COMPOUND:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYDRKKWPKKEMNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:34327
name: 3-(dimethylamino)propyl benzoate
def: "A benzoate ester that has formula C12H17NO2." []
synonym: "3-(Dimethylamino)propyl benzoate" EXACT [KEGG COMPOUND:]
synonym: "3-(dimethylamino)propyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCOC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYFRSDYVPRIFOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:18162
name: nonaprenyl 4-hydroxybenzoate
alt_id: CHEBI:7618
alt_id: CHEBI:14665
alt_id: CHEBI:25583
def: "A benzoate ester that has formula C52H78O3." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "C52H78O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIXNPXUQGCNFPX-RTPSYSNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:34633
name: cholesta-5,7-dien-3beta-ol benzoate
def: "A benzoate ester that has formula C34H48O2." []
synonym: "Delta(5,7)-cholesteryl benzoate" RELATED [ChemIDplus:]
synonym: "cholesta-5,7-dien-3beta-yl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-dehydrocholesteryl benzoate" RELATED [ChemIDplus:]
synonym: "3beta-benzoyloxycholesta-5,7-diene" RELATED [ChemIDplus:]
synonym: "Cholesta-5,7-dien-3beta-ol benzoate" EXACT [KEGG COMPOUND:]
synonym: "7-Dehydrocholesterol benzoate" RELATED [KEGG COMPOUND:]
synonym: "C34H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHOQNBAZWVTKFK-BVBBTSNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:31641
name: gabexate methanesulfonate
is_a: CHEBI:38037
is_a: CHEBI:24436
is_a: CHEBI:36054

[Term]
id: CHEBI:31890
name: nafamostat methanesulfonate
is_a: CHEBI:38037
is_a: CHEBI:24436
is_a: CHEBI:36054

[Term]
id: CHEBI:43522
name: ethyl 4-\{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy\}benzoate
is_a: CHEBI:36054
is_a: CHEBI:48586

[Term]
id: CHEBI:43450
name: ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy\}benzoate
is_a: CHEBI:36054
is_a: CHEBI:48586

[Term]
id: CHEBI:43622
name: ethyl 4-\{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy\}benzoate
is_a: CHEBI:36054
is_a: CHEBI:48586

[Term]
id: CHEBI:48524
name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate
def: "A benzoate ester that has formula C26H17Cl4NO4." []
synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-{[2-(2,6-dichlorophenyl)-6-quinolinyl]methyl}-2-(methyloxy)-2-oxoethyl 2,6-dichlorobenzoate" RELATED [Patent:]
synonym: "C26H17Cl4NO4" RELATED FORMULA [ChEBI:]
synonym: "COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H19Cl4NO4/c1-34-25(32)22(35-26(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22,25,32H,13H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASAAZMYEEXPXTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:36054

[Term]
id: CHEBI:47500
name: methyl 2-\{[5-(\{3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl\}amino)pentyl]oxy\}-6-hydroxybenzoate
is_a: CHEBI:37716
is_a: CHEBI:36054
is_a: CHEBI:48891
is_a: CHEBI:36683

[Term]
id: CHEBI:50688
name: metronidazole benzoate
def: "A benzoate ester that has formula C13H13N3O4." []
synonym: "Benzoylmetronidazole" RELATED [ChemIDplus:]
synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:]
synonym: "Flegyl" RELATED BRAND_NAME [DrugBank:]
synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate" RELATED [ChemIDplus:]
synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:]
synonym: "C13H13N3O4" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ncc(n1CCOC(=O)c1ccccc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUUCCLJJOWSASK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:52073
name: parbenate
def: "A benzoate ester that has formula C11H15NO2." []
synonym: "Ethyl-p-Dimethylaminobenzoate" RELATED [ChEBI:]
synonym: "ethyl 4-(dimethylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZUGPQWGEGAKET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:116735
name: benzocaine
alt_id: CHEBI:3030
def: "A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina." []
synonym: "Benzocaina" RELATED INN [ChemIDplus:]
synonym: "Benzocainum" RELATED INN [ChemIDplus:]
synonym: "Benzocaine" RELATED INN [ChemIDplus:]
synonym: "4-aminobenzoic acid ethyl ester" RELATED [ChEBI:]
synonym: "p-Carbethoxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl aminobenzoate" RELATED [KEGG COMPOUND:]
synonym: "Ethyl p-aminophenylcarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "p-Ethoxycarboxylic aniline" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:]
synonym: "Amben ethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-(Ethoxycarbonyl)aniline" RELATED [NIST Chemistry WebBook:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:9468
name: tetracaine
alt_id: CHEBI:132027
def: "A local ester anaesthetic (ester caine) in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond;  used for surface and spinal anesthesia." []
synonym: "2-(dimethylamino)ethyl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracainum" RELATED INN [ChemIDplus:]
synonym: "tetracaine" RELATED INN [ChemIDplus:]
synonym: "p-Butylaminobenzoyl-2-dimethylaminoethanol" RELATED [ChemIDplus:]
synonym: "2-(Dimethylamino)ethyl p-(butylamino)benzoate" RELATED [ChemIDplus:]
synonym: "Diaethylaminoaethanol ester der p-butylaminobenzoesaeure" RELATED [ChemIDplus:]
synonym: "tetracaina" RELATED INN [ChemIDplus:]
synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNc1ccc(cc1)C(=O)OCCN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36054

[Term]
id: CHEBI:39893
name: 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
is_a: CHEBI:22307
is_a: CHEBI:22723

[Term]
id: CHEBI:50735
name: carbamoylbenzoic acid
synonym: "C8H7NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:50736
name: 2-carbamoylbenzoic acid
def: "A carbamoylbenzoic acid that has formula C8H7NO3." []
synonym: "Phthalamidic acid" RELATED [ChemIDplus:]
synonym: "2-(aminocarbonyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "o-Carbamoylbenzoic acid" RELATED [ChemIDplus:]
synonym: "2-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalic monoamide" RELATED [ChemIDplus:]
synonym: "Phthalamic acid" RELATED [ChemIDplus:]
synonym: "Phthalamide acid" RELATED [ChemIDplus:]
synonym: "Phthalic acid monoamide" RELATED [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYMRPDYINXWJFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50735

[Term]
id: CHEBI:50737
name: 3-carbamoylbenzoic acid
def: "A carbamoylbenzoic acid that has formula C8H7NO3." []
synonym: "3-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Aminocarbonyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVUKYCZRWSQGAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50735

[Term]
id: CHEBI:50738
name: 4-carbamoylbenzoic acid
def: "A carbamoylbenzoic acid that has formula C8H7NO3." []
synonym: "4-(aminocarbonyl)benzoic acid" RELATED [ChEBI:]
synonym: "4-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMHSCWJIDIKGNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50735

[Term]
id: CHEBI:32181
name: tamibarotene
def: "A tetralin that has formula C22H25NO3." []
synonym: "Amnoid" RELATED BRAND_NAME [DrugBank:]
synonym: "Tamibaro" RELATED BRAND_NAME [DrugBank:]
synonym: "retinobenzoic acid" RELATED [DrugBank:]
synonym: "Tamibarotene" EXACT [KEGG COMPOUND:]
synonym: "Am 80" RELATED [KEGG COMPOUND:]
synonym: "4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:50859
name: bexarotene
def: "A retinoid that has formula C24H28O2." []
synonym: "p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid" RELATED [ChemIDplus:]
synonym: "bexarotenum" RELATED INN [ChEBI:]
synonym: "bexarotene" RELATED INN [ChEBI:]
synonym: "bexaroteno" RELATED INN [ChEBI:]
synonym: "bexarotene" RELATED INN [ChEBI:]
synonym: "4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAVMQTYZDKMPEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:22723
is_a: CHEBI:25477

[Term]
id: CHEBI:51312
name: dehypoxanthine futalosine
def: "An analogue of futalosine lacking the hypoxanthine moiety." []
synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "de(hypoxanthine)futalosine" RELATED [ChEBI:]
synonym: "de-hypoxanthine futalosine" RELATED [ChEBI:]
synonym: "C14H16O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWPBBHHZDYSYMS-ZXRVKKJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
relationship: is_conjugate_acid_of CHEBI:58864

[Term]
id: CHEBI:51934
name: CBQCA reagent
def: "A benzoic acid that has formula C18H11NO4." []
synonym: "3-(4-Carboxybenzoyl)quinoline-2-carboxaldehyde" RELATED [ChEBI:]
synonym: "4-[(2-formyl-3-quinolinyl)carbonyl]-benzoic acid" RELATED [ChEBI:]
synonym: "3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde" RELATED [ChemIDplus:]
synonym: "4-[(2-formylquinolin-3-yl)carbonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H11NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H11NO4/c20-10-16-14(9-13-3-1-2-4-15(13)19-16)17(21)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWNLTKCQHFZFHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:26513

[Term]
id: CHEBI:52698
name: ortho-iodosylbenzoic acid
def: "A benzoic acid compound having an iodosyl substituent at the ortho-position." []
synonym: "2-Iodosobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-iodosylbenzoic acid" RELATED [SUBMITTER:]
synonym: "2-Iodosylbenzoic acid" RELATED [ChemIDplus:]
synonym: "o-Iodosobenzoic acid" RELATED [ChemIDplus:]
synonym: "2-iodosylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5IO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFPHDUVGLXEIOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37142

[Term]
id: CHEBI:52700
name: ortho-iodylbenzoic acid
def: "A benzoic acid compound having an iodyl substituent at the ortho-position." []
synonym: "o-iodylbenzoic acid" RELATED [SUBMITTER:]
synonym: "2-iodylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodoxybenzoic acid" RELATED [ChemIDplus:]
synonym: "2-iodylbenzoic acid" RELATED [SUBMITTER:]
synonym: "C7H5IO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIYYMXYOBLWYQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37142

[Term]
id: CHEBI:53237
name: 4-sulfanilamidobenzoic acid
def: "Sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group." []
synonym: "4-SABA" RELATED [ChEBI:]
synonym: "4-sulphanilamide benzoic acid" RELATED [ChEBI:]
synonym: "4-sulphanilamidobenzoic acid" RELATED [ChemIDplus:]
synonym: "4-{[(4-aminophenyl)sulfonyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "SABA" RELATED [ChEBI:]
synonym: "4-(((4-aminophenyl)sulfonyl)amino)benzoic acid" RELATED [ChemIDplus:]
synonym: "p-sulfanilamidobenzoic acid" RELATED [ChemIDplus:]
synonym: "C13H12N2O4S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNLOVPITXSWKEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:22723

[Term]
id: CHEBI:53649
name: N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane
def: "An N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent." []
synonym: "2-[(6-aminohexyl)amino]-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-DNCP-HEX-NH2" RELATED [ChEBI:]
synonym: "C13H18N4O6" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N4O6/c14-5-3-1-2-4-6-15-12-10(13(18)19)7-9(16(20)21)8-11(12)17(22)23/h7-8,15H,1-6,14H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEGSMPHAYGPKIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:22723
is_a: CHEBI:50441

[Term]
id: CHEBI:53691
name: amidotrizoic acid
def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." []
synonym: "2,4,6-Triiodo-3,5-diacetamidobenzoic acid" RELATED [ChemIDplus:]
synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:]
synonym: "Acide amidotrizoique" RELATED [ChemIDplus:]
synonym: "Acidum amidotrizoicum" RELATED [ChEBI:]
synonym: "Diatrizoate" RELATED [ChemIDplus:]
synonym: "Acidum diacetylaminotrijodbenzoicum" RELATED [ChEBI:]
synonym: "Urogranoic acid" RELATED [DrugBank:]
synonym: "Amidotrizoate" RELATED [ChemIDplus:]
synonym: "diatrizoic acid (anhydrous)" RELATED [ChEBI:]
synonym: "Diatrizoesaure" RELATED [ChEBI:]
synonym: "Triombrin" RELATED [ChemIDplus:]
synonym: "Methalamic acid" RELATED [DrugBank:]
synonym: "Urografin acid" RELATED [DrugBank:]
synonym: "amidotrizoic acid (anhydrous)" RELATED [ChEBI:]
synonym: "Diatrizoic acid" RELATED [KEGG DRUG:]
synonym: "C11H9I3N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
is_a: CHEBI:22723
relationship: is_conjugate_acid_of CHEBI:59731

[Term]
id: CHEBI:59733
name: amidotrizoic acid dihydrate
def: "The dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media." []
synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid dihydrate" RELATED [ChEBI:]
synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid dihydrate" RELATED [ChEBI:]
synonym: "amidotrizoic acid" RELATED [ChEBI:]
synonym: "diatrizoic acid" RELATED [ChEBI:]
synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate" RELATED [ChEBI:]
synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13I3N2O6" RELATED FORMULA [ChEBI:]
synonym: "O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHQKUXXJPHSPOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31703
name: iodamide
def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position." []
synonym: "Ametriiodinic acid" RELATED [ChemIDplus:]
synonym: "3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodamide" RELATED INN [ChemIDplus:]
synonym: "Ametriiodic acid" RELATED [ChemIDplus:]
synonym: "Urombrine" RELATED [ChemIDplus:]
synonym: "iodamidum" RELATED INN [ChemIDplus:]
synonym: "alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid" RELATED [ChemIDplus:]
synonym: "iodamida" RELATED INN [ChemIDplus:]
synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVDGWALACJEJKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37142

[Term]
id: CHEBI:59121
name: iodobenzoic acid
def: "A benzoic acid bearing at least one iodo substituent." []
synonym: "iodobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:287979
name: 2-iodobenzoic acid
def: "An iodobenzoic acid with a single iodo substituent placed at the 2-position." []
synonym: "o-Jod-benzoesaeure" RELATED [ChEBI:]
synonym: "2-iodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Iodobenzoic acid" RELATED [ChemIDplus:]
synonym: "2-Jod-benzoesaeure" RELATED [ChEBI:]
synonym: "C7H5IO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59121
relationship: is_conjugate_acid_of CHEBI:59122

[Term]
id: CHEBI:59126
name: sulfanylbenzoic acid
def: "A benzoic acid carrying at least one sulfanyl substituent." []
synonym: "sulfanylbenzoic acids" RELATED [ChEBI:]
synonym: "mercaptobenzoic acid" RELATED [ChEBI:]
synonym: "mercaptobenzoic acids" RELATED [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:59124
name: thiosalicylic acid
def: "The 2-sulfanyl derivative of benzoic acid." []
synonym: "o-Benzoic acid thiol" RELATED [ChemIDplus:]
synonym: "2-sulfanylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiosalicylic acid" RELATED [ChemIDplus:]
synonym: "2-Sulfanylbenzoic acid" RELATED [ChemIDplus:]
synonym: "2-Carboxythiophenol" RELATED [ChemIDplus:]
synonym: "Thiophenol-2-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-Mercaptobenzoesaeure" RELATED [ChemIDplus:]
synonym: "o-Sulfhydrylbenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Mercaptobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-Mercaptobenzoic acid" RELATED [ChemIDplus:]
synonym: "o-Thiosalicylic acid" RELATED [ChemIDplus:]
synonym: "o-Carboxythiophenol" RELATED [ChemIDplus:]
synonym: "C7H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59126
relationship: is_conjugate_acid_of CHEBI:59127

[Term]
id: CHEBI:60694
name: 2-(trifluoromethyl)benzoic acid
def: "A benzoic acid carrying a trifluoromethyl substituent at the 2-position." []
synonym: "2-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Trifluoromethylbenzoic acid" RELATED [ChemIDplus:]
synonym: "o-(trifluoromethyl)benzoic acid" RELATED [ChEBI:]
synonym: "alpha,alpha,alpha-Trifluoro-o-toluic acid" RELATED [ChemIDplus:]
synonym: "ortho-(trifluoromethyl)benzoic acid" RELATED [ChEBI:]
synonym: "o-trifluoromethylbenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-(trifluoroformyl)benzoic acid" RELATED [ChEBI:]
synonym: "2-TFMBA" RELATED [ChEBI:]
synonym: "o-(trifluoroformyl)benzoic acid" RELATED [ChEBI:]
synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBRJYBGLCHWYOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:22723

[Term]
id: CHEBI:60695
name: 3-trifluoromethylbenzoic acid
def: "A benzoic acid carrying a trifluoromethyl substituent at the 3-position." []
synonym: "3-TFMBA" RELATED [ChEBI:]
synonym: "m-(trifluoroformyl)benzoic acid" RELATED [ChEBI:]
synonym: "alpha,alpha,alpha-trifluoro-m-toluic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,alpha,alpha-Trifluoro-m-toluic acid" RELATED [ChemIDplus:]
synonym: "3-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-(trifluoromethyl)benzoic acid" RELATED [ChEBI:]
synonym: "3-carboxybenzotrifluoride" RELATED [ChEBI:]
synonym: "3-trifluoromethyl-benzoic acid" RELATED [ChEBI:]
synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQXQBFUUVCDIRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37143

[Term]
id: CHEBI:60696
name: 4-trifluoromethylbenzoic acid
def: "A benzoic acid carrying a 4-trifluoromethyl substituent." []
synonym: "p-trifluoroformylbenzoic acid" RELATED [ChEBI:]
synonym: "p-carboxybenzotrifluoride" RELATED [ChEBI:]
synonym: "p-trifluoromethylbenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,alpha,alpha-Trifluoro-p-toluic acid" RELATED [ChemIDplus:]
synonym: "4-(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWKPKONEIZGROQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:22723

[Term]
id: CHEBI:60697
name: 2,5-bis(trifluoromethyl)benzoic acid
def: "A benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions." []
synonym: "2,5-bis(trifluoroformyl)benzoic acid" RELATED [ChEBI:]
synonym: "2,5-bis(trifluoromethyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H4F6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PINBPLCVZSKLTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37143

[Term]
id: CHEBI:60714
name: bromobenzoic acid
def: "Any benzoic acid carrying at least one bromo substituent on the benzene ring." []
synonym: "bromobenzoic acids" RELATED [ChEBI:]
synonym: "bromobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22723
is_a: CHEBI:37141

[Term]
id: CHEBI:60698
name: 4-bromobenzoic acid
def: "A bromobenzoic acid carrying a single bromo subsituent at the 4-position." []
synonym: "4-Brom-benzoesaeure" RELATED [ChEBI:]
synonym: "p-Carboxybromobenzene" RELATED [ChemIDplus:]
synonym: "4-carboxybromobenzene" RELATED [ChEBI:]
synonym: "p-Bromobenzenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "p-bromobenzoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-bromobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5BrO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXYZHVUPGXXQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60714

[Term]
id: CHEBI:49005
name: deferasirox
def: "A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions." []
synonym: "deferasirox" RELATED INN [ChEBI:]
synonym: "4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ICL 670A" RELATED [ChemIDplus:]
synonym: "ICL 670" RELATED [ChemIDplus:]
synonym: "deferasiroxum" RELATED INN [ChemIDplus:]
synonym: "Exjade" RELATED BRAND_NAME [DrugBank:]
synonym: "C21H15N3O4" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:25384
is_a: CHEBI:22723
is_a: CHEBI:33853

[Term]
id: CHEBI:63119
name: N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine
def: "An N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl." []
synonym: "2-({6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl}amino)-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26N4O12" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N4O12/c24-8-12-16(26)17(27)15(19(30)35-12)21-13(25)4-2-1-3-5-20-14-10(18(28)29)6-9(22(31)32)7-11(14)23(33)34/h6-7,12,15-17,19-20,24,26-27,30H,1-5,8H2,(H,21,25)(H,28,29)/t12-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACEVZSZSKUVYND-QLXPXKAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63121
is_a: CHEBI:35716
is_a: CHEBI:22723

[Term]
id: CHEBI:63123
name: N(1),N(6)-bis-DNCP-1,6-hexanediamine
def: "An N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions." []
synonym: "2,2'-(hexane-1,6-diyldiimino)bis(3,5-dinitrobenzoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)-1,6-hexanediamine" RELATED [ChEBI:]
synonym: "N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)hexane-1,6-diamine" RELATED [ChEBI:]
synonym: "N(1),N(6)-bis-DNCP-hexane-1,6-diamine" RELATED [ChEBI:]
synonym: "C20H20N6O12" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N6O12/c27-19(28)13-7-11(23(31)32)9-15(25(35)36)17(13)21-5-3-1-2-4-6-22-18-14(20(29)30)8-12(24(33)34)10-16(18)26(37)38/h7-10,21-22H,1-6H2,(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKONRXVXCMMCHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:22723
is_a: CHEBI:50441

[Term]
id: CHEBI:23252
name: cinnamic acids
is_a: CHEBI:25384

[Term]
id: CHEBI:27386
name: cinnamic acid
alt_id: CHEBI:3710
alt_id: CHEBI:23250
def: "A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position." []
synonym: "3-phenylpropenoic acid" RELATED [ChEBI:]
synonym: "benzylideneacetic acid" RELATED [ChemIDplus:]
synonym: "3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-phenylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zimtsaeure" RELATED [ChEBI:]
synonym: "benzenepropenoic acid" RELATED [ChemIDplus:]
synonym: "phenylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PhCH=CHCO2H" RELATED [ChEBI:]
synonym: "3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:23248
is_a: CHEBI:26799
is_a: CHEBI:23252

[Term]
id: CHEBI:35697
name: trans-cinnamic acid
alt_id: CHEBI:27073
alt_id: CHEBI:10720
alt_id: CHEBI:45845
def: "The E (trans) isomer of cinnamic acid" []
synonym: "trans-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-cinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Zimtsaeure" RELATED [ChEBI:]
synonym: "trans-Cinnamate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-phenylacrylic acid" RELATED [PDBeChem:]
synonym: "trans-Cinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "PHENYLETHYLENECARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27386
relationship: is_conjugate_acid_of CHEBI:15669

[Term]
id: CHEBI:32356
name: 2,3-dihydroxy-trans-cinnamic acid
def: "A 2,3-dihydroxycinnamic acid that has formula C9H8O4." []
synonym: "(2E)-3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:]
synonym: "trans-2,3-Dihydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48681
relationship: is_conjugate_acid_of CHEBI:58642

[Term]
id: CHEBI:60703
name: (E)-2-(trifluoromethyl)cinnamic acid
def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position." []
synonym: "(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-(Trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-[2-(trifluoroformyl)phenyl]acrylic acid" RELATED [IUPAC:]
synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\c1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMVYAIXPAGBXOM-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:60704
name: (E)-3-(trifluoromethyl)cinnamic acid
def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position." []
synonym: "m-(trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-m-(trifluoromethyl)cinnamic acid" RELATED [ChemIDplus:]
synonym: "(E)-3-trifluoromethylcinnamic acid" RELATED [ChEBI:]
synonym: "meta-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:]
synonym: "trans-3-trifluoromethylcinnamic acid" RELATED [ChEBI:]
synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\c1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSBWHDDGWSYETA-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:60705
name: (E)-4-(trifluoromethyl)cinnamic acid
def: "An organofluorine compound consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position." []
synonym: "p-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:]
synonym: "trans-4-trifluoromethylcinnamic acid" RELATED [ChEBI:]
synonym: "(E)-3-[4'-(trifluoromethyl)phenyl]-2-propenoic acid" RELATED [ChEBI:]
synonym: "para-(trifluoromethyl)cinnamic acid" RELATED [ChEBI:]
synonym: "(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(4-trifluoromethylphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "C10H7F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANRMAUMHJREENI-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:60706
name: 3-nitrocinnamic acid
def: "A C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring." []
synonym: "(2E)-3-(3-nitrophenyl)acrylic acid" RELATED [IUPAC:]
synonym: "(2E)-3-(3-nitrophenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(3-Nitrophenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "C9H7NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWXMVRYHLZMQIG-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:61116
name: 4-chlorocinnamic acid
def: "An organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring." []
synonym: "(E)-p-Chlorocinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(4-chlorophenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(4-chlorophenyl)acrylic acid" RELATED [IUPAC:]
synonym: "trans-p-Chlorocinnamic acid" RELATED [ChemIDplus:]
synonym: "C9H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXLIFJYFGMHYDY-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:16279
name: 1-O-trans-cinnamoyl-beta-D-glucopyranose
alt_id: CHEBI:11214
alt_id: CHEBI:27074
alt_id: CHEBI:10721
alt_id: CHEBI:12880
def: "An O-acyl carbohydrate consisting of beta-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position." []
synonym: "1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-trans-Cinnamoyl-beta-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "trans-Cinnamoyl beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C15H18O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJGRGYBLAHPYOM-HOLMNUNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:35699
name: cis-cinnamic acid
def: "A cinnamic acid that has formula C9H8O2." []
synonym: "(Z)-cinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenylacrylic acid" RELATED [ChEBI:]
synonym: "cis-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Zimtsaeure" RELATED [ChEBI:]
synonym: "(Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-cinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C9H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27386
relationship: is_conjugate_acid_of CHEBI:35700

[Term]
id: CHEBI:29015
name: ethyl p-methoxycinnamate
alt_id: CHEBI:10630
alt_id: CHEBI:23251
is_a: CHEBI:36087

[Term]
id: CHEBI:48541
name: 4-methoxycinnamic acid
def: "A methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring." []
synonym: "3-(4-Methoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "4-Methoxycinnamic acid" EXACT [ChemIDplus:]
synonym: "3-(4-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-methoxyphenyl)acrylic acid" RELATED [IUPAC:]
synonym: "p-Methoxycinnamic acid" RELATED [ChemIDplus:]
synonym: "C10H10O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C=CC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFDXODALSZRGIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61407

[Term]
id: CHEBI:48681
name: 2,3-dihydroxycinnamic acid
def: "A hydroxycinnamic acid that has formula C9H8O4." []
synonym: "3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:]
synonym: "2,3-Dihydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2,3-dihydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "C9H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24689

[Term]
id: CHEBI:24689
name: hydroxycinnamic acid
synonym: "hydroxycinnamic acids" RELATED [ChEBI:]
is_a: CHEBI:23252

[Term]
id: CHEBI:24688
name: monohydroxycinnamic acid
synonym: "monohydroxycinnamic acids" RELATED [ChEBI:]
is_a: CHEBI:24689

[Term]
id: CHEBI:24031
name: ferulic acids
is_a: CHEBI:24688

[Term]
id: CHEBI:17620
name: ferulic acid
alt_id: CHEBI:5046
alt_id: CHEBI:24030
alt_id: CHEBI:14260
def: "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." []
synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Ferulic acid" RELATED [ChemIDplus:]
synonym: "(E)-Ferulic acid" RELATED [ChemIDplus:]
synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [HMDB:]
synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "Ferulic acid" EXACT [KEGG COMPOUND:]
synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI:]
synonym: "C10H10O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(O)=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24689
is_a: CHEBI:24031
relationship: is_conjugate_acid_of CHEBI:29749

[Term]
id: CHEBI:3962
name: curcumin
def: "A polyphenol that has formula C21H20O6." []
synonym: "Natural yellow 3" RELATED [ChemIDplus:]
synonym: "Curcumin" EXACT [KEGG COMPOUND:]
synonym: "Turmeric yellow" RELATED [ChemIDplus:]
synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diferuloylmethane" RELATED [ChemIDplus:]
synonym: "Kacha haldi" RELATED [KEGG COMPOUND:]
synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26195

[Term]
id: CHEBI:14261
name: feruloyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid." []
synonym: "feruloyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxycinnamoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H44N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57276
is_a: CHEBI:17984

[Term]
id: CHEBI:15511
name: trans-feruloyl-CoA
alt_id: CHEBI:24033
alt_id: CHEBI:12881
alt_id: CHEBI:5047
def: "A feruloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-feruloic acid." []
synonym: "trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-feruloyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-feruloyl-CoA" EXACT [ChEBI:]
synonym: "feruloyl-CoA" RELATED [ChEBI:]
synonym: "trans-feruloyl-CoA" EXACT [UniProt:]
synonym: "trans-Feruloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-NBXNMEGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14261

[Term]
id: CHEBI:55330
name: 16-feruloyloxypalmitic acid
def: "The O-feruloyl derivative of 16-hydroxyhexadecanoic acid." []
synonym: "16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H40O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCZDUZNVOVFUCD-HTXNQAPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:55331

[Term]
id: CHEBI:18013
name: 4-O-feruloyl-D-quinic acid
alt_id: CHEBI:21954
alt_id: CHEBI:12691
alt_id: CHEBI:7685
def: "The 4-O-feruloyl derivative of D-quinic acid." []
synonym: "(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Feruloylquinate" RELATED [KEGG COMPOUND:]
synonym: "C17H20O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26493
relationship: is_conjugate_acid_of CHEBI:60078

[Term]
id: CHEBI:27420
name: Diferulic acid
alt_id: CHEBI:4535
alt_id: CHEBI:23714
is_a: CHEBI:17620

[Term]
id: CHEBI:27794
name: isoferulic acid
alt_id: CHEBI:24888
alt_id: CHEBI:6010
is_a: CHEBI:24031

[Term]
id: CHEBI:23401
name: coumaric acid
synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxycinnamic acid" RELATED [ChEBI:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24688

[Term]
id: CHEBI:36090
name: 4-coumaric acid
alt_id: CHEBI:20348
alt_id: CHEBI:20405
def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-4 of the phenyl ring." []
synonym: "p-coumaric acid" RELATED [ChemIDplus:]
synonym: "4-coumaric acid" EXACT [ChemIDplus:]
synonym: "p-hydroxyphenylacrylic acid" RELATED [ChemIDplus:]
synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "p-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "para-coumaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "4'-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23401
relationship: is_conjugate_acid_of CHEBI:32373

[Term]
id: CHEBI:15499
name: 4-coumaroyl-CoA
alt_id: CHEBI:11979
alt_id: CHEBI:1813
alt_id: CHEBI:20349
def: "The S-(4-coumaroyl) derivative of coenzyme A." []
synonym: "4-Coumaroyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "4-Coumaroyl-coa" EXACT [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxycinnamoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "4-Coumaroyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMZOKBALNZWDKI-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57355
is_a: CHEBI:19573

[Term]
id: CHEBI:17450
name: cis-4-coumaric acid
alt_id: CHEBI:10488
alt_id: CHEBI:12807
def: "A 4-coumaric acid that has formula C9H8O3." []
synonym: "(Z)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-p-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "cis-p-coumarinic acid" RELATED [ChemIDplus:]
synonym: "cis-p-coumaric acid" RELATED [ChemIDplus:]
synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "(Z)-p-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "(2Z)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "(Z)-p-coumaric acid" RELATED [ChemIDplus:]
synonym: "cis-p-Coumarate" RELATED [KEGG COMPOUND:]
synonym: "cis-p-coumaric acid" RELATED [UniProt:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36090
relationship: is_conjugate_acid_of CHEBI:58152

[Term]
id: CHEBI:17335
name: 4-O-beta-D-glucosyl-4-coumaric acid
alt_id: CHEBI:1919
alt_id: CHEBI:11950
alt_id: CHEBI:20300
def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." []
synonym: "4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:]
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C15H18O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-TVKJYDDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24282
relationship: is_conjugate_acid_of CHEBI:47893

[Term]
id: CHEBI:16099
name: 4'-O-beta-D-glucosyl-cis-p-coumaric acid
alt_id: CHEBI:11913
alt_id: CHEBI:20253
alt_id: CHEBI:1735
def: "A 4-O-beta-D-glucosyl-4-coumaric acid that has formula C15H18O8." []
synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:]
synonym: "C15H18O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-LSSWKVNRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:47892
is_a: CHEBI:17335

[Term]
id: CHEBI:32374
name: trans-4-coumaric acid
alt_id: CHEBI:27061
alt_id: CHEBI:43108
alt_id: CHEBI:1812
def: "A 4-coumaric acid that has formula C9H8O3." []
synonym: "naringeninic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "(E)-p-coumaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-4-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "trans-p-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "trans-p-coumaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-p-coumarinic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "(E)-p-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [PDBeChem:]
synonym: "p-Coumaric acid" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36090
relationship: is_conjugate_acid_of CHEBI:12876

[Term]
id: CHEBI:18176
name: 2-coumaric acid
alt_id: CHEBI:1151
alt_id: CHEBI:19633
alt_id: CHEBI:19517
def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring." []
synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "2-Hydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=Cc1ccccc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23401
relationship: is_conjugate_acid_of CHEBI:11594

[Term]
id: CHEBI:28873
name: cis-2-coumaric acid
alt_id: CHEBI:10469
alt_id: CHEBI:23284
def: "A 2-coumaric acid that has formula C9H8O3." []
synonym: "cis-2-hydroxycinnamic acid" RELATED [ChEBI:]
synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "2-Coumarinate" RELATED [KEGG COMPOUND:]
synonym: "cis-2-Hydroxy cinnamate" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:47921
is_a: CHEBI:18176

[Term]
id: CHEBI:62251
name: 2-(beta-D-glucosyloxy)-cis-cinnamic acid
def: "A beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group." []
synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [IUPAC:]
synonym: "cis-melilotoside" RELATED [ChEBI:]
synonym: "cis-coumarinic acid-beta-D-glucoside" RELATED [MetaCyc:]
synonym: "(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-beta-D-glucosyl-2-hydroxycinnamic acid" RELATED [ChEBI:]
synonym: "beta-D-glucosyl-2-coumarinic acid" RELATED [ChEBI:]
synonym: "C15H18O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVRIYIMNJGULCZ-QLFWQTQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:62223

[Term]
id: CHEBI:18125
name: trans-2-coumaric acid
alt_id: CHEBI:19516
alt_id: CHEBI:39811
alt_id: CHEBI:1047
alt_id: CHEBI:27048
alt_id: CHEBI:11541
def: "A 2-coumaric acid that has formula C9H8O3." []
synonym: "(E)-2-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-o-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-hydroxy-trans-cinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-o-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [PDBeChem:]
synonym: "2-Coumaric acid" RELATED [KEGG COMPOUND:]
synonym: "o-Coumaric acid" RELATED [KEGG COMPOUND:]
synonym: "trans-2-Hydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "2-Coumarate" RELATED [KEGG COMPOUND:]
synonym: "trans-2-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:12875
is_a: CHEBI:18176

[Term]
id: CHEBI:47925
name: 3-coumaric acid
def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring." []
synonym: "m-coumaric acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxycinnamic acid" RELATED [ChemIDplus:]
synonym: "m-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-coumaric acid" EXACT [ChemIDplus:]
synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cccc(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23401
relationship: is_conjugate_acid_of CHEBI:47927

[Term]
id: CHEBI:32357
name: trans-3-coumaric acid
def: "A 3-coumaric acid that has formula C9H8O3." []
synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "trans-3-Hydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "3-Coumaric acid" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47925
relationship: is_conjugate_acid_of CHEBI:47928

[Term]
id: CHEBI:47926
name: cis-3-coumaric acid
def: "A 3-coumaric acid that has formula C9H8O3." []
synonym: "(2Z)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "(2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-PLNGDYQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47925

[Term]
id: CHEBI:24282
name: glucosyl hydroxycinnamic acid
synonym: "glucosyl hydroxycinnamic acids" RELATED [ChEBI:]
is_a: CHEBI:24688

[Term]
id: CHEBI:17531
name: trans-beta-D-glucosyl-2-hydroxycinnamic acid
alt_id: CHEBI:10736
alt_id: CHEBI:27071
alt_id: CHEBI:12877
def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." []
synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:]
synonym: "beta-D-Glucosyl-2-coumarate" RELATED [KEGG COMPOUND:]
synonym: "trans-beta-D-Glucosyl-2-hydroxycinnamate" RELATED [KEGG COMPOUND:]
synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:]
synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVRIYIMNJGULCZ-ZMKUSUEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58181
is_a: CHEBI:24282

[Term]
id: CHEBI:16546
name: 1-O-sinapoyl-beta-D-glucose
alt_id: CHEBI:658
alt_id: CHEBI:11218
alt_id: CHEBI:11219
alt_id: CHEBI:657
alt_id: CHEBI:45550
alt_id: CHEBI:18986
def: "A glucosyl hydroxycinnamic acid that has formula C17H22O10." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-Sinapoyl-beta-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "1-O-Sinapoyl beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE" RELATED [PDBeChem:]
synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRKBRPFTFKKHEF-DGDBGZAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24282

[Term]
id: CHEBI:15714
name: sinapic acid
alt_id: CHEBI:9152
alt_id: CHEBI:45676
alt_id: CHEBI:26681
def: "A monohydroxycinnamic acid that has formula C11H12O5." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Sinapic acid" EXACT [KEGG COMPOUND:]
synonym: "3,5-Dimethoxy-4-hydroxycinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "SINAPINATE" RELATED [PDBeChem:]
synonym: "C11H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24688
is_a: CHEBI:26004
is_a: CHEBI:33853
relationship: is_conjugate_acid_of CHEBI:30023

[Term]
id: CHEBI:18428
name: sinapoyl D-glucoside
alt_id: CHEBI:11298
alt_id: CHEBI:688
def: "A D-glucoside that has formula C17H22O10." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranose" RELATED [IUPAC:]
synonym: "1-Sinapoyl-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRKBRPFTFKKHEF-CNMVGKJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35436

[Term]
id: CHEBI:60935
name: sinapate ester
def: "A carboxylic ester resulting from the formal condensation of any alcohol with sinapic acid." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate ester" RELATED [ChEBI:]
synonym: "(E)-3,5-dimethoxy-4-hydroxycinnamate ester" RELATED [ChEBI:]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ester" RELATED [ChEBI:]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate ester" RELATED [ChEBI:]
synonym: "C11H12O5R" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26004
is_a: CHEBI:33308
is_a: CHEBI:33853

[Term]
id: CHEBI:27993
name: 1,2-di-O-sinapoyl-beta-D-glucose
alt_id: CHEBI:487
alt_id: CHEBI:18870
alt_id: CHEBI:11142
def: "An O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions." []
synonym: "sinapoyl 2-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:]
synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Bis-O-sinapoyl-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "1,2-bis-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:]
synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQDOTXAUJBODDM-STUNQXDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:36281
name: caffeic acid
def: "A hydroxycinnamic acid that has formula C9H8O4." []
synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24689

[Term]
id: CHEBI:17395
name: cis-caffeic acid
alt_id: CHEBI:19881
alt_id: CHEBI:13929
alt_id: CHEBI:22979
alt_id: CHEBI:3292
alt_id: CHEBI:19880
def: "A caffeic acid that has formula C9H8O4." []
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-caffeic acid" EXACT [UniProt:]
synonym: "cis-Caffeic acid" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "Caffeic acid" RELATED [KEGG COMPOUND:]
synonym: "Caffeate" RELATED [KEGG COMPOUND:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36281
relationship: is_conjugate_acid_of CHEBI:58129

[Term]
id: CHEBI:16433
name: trans-caffeic acid
alt_id: CHEBI:12870
alt_id: CHEBI:41964
alt_id: CHEBI:1379
alt_id: CHEBI:11691
alt_id: CHEBI:19877
alt_id: CHEBI:11692
def: "The trans-isomer of caffeic acid." []
synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CAFFEIC ACID" RELATED [PDBeChem:]
synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [KEGG COMPOUND:]
synonym: "trans-Caffeate" RELATED [KEGG COMPOUND:]
synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:]
synonym: "trans-caffeate" RELATED [ChEBI:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36281
relationship: is_conjugate_acid_of CHEBI:57770

[Term]
id: CHEBI:512
name: 1,3,4,5-tetracaffeoylquinic acid
def: "A carboxylic ester that has formula C43H36O18." []
synonym: "1,3,4,5-Tetracaffeoylquinic acid" EXACT [KEGG COMPOUND:]
synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H36O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@]1(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTHDRBWIVRFQKI-ATQMDXCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:17226
name: rosmarinic acid
alt_id: CHEBI:26582
alt_id: CHEBI:8894
alt_id: CHEBI:8895
alt_id: CHEBI:15055
def: "The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid." []
synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rosmarinate" RELATED [KEGG COMPOUND:]
synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26195
relationship: is_conjugate_acid_of CHEBI:58062

[Term]
id: CHEBI:50371
name: (R)-rosmarinic acid
synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17226

[Term]
id: CHEBI:50372
name: (S)-rosmarinic acid
def: "A rosmarinic acid that has formula C18H16O8." []
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rosmarinate" RELATED [KEGG COMPOUND:]
synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-GIZXNFQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17226

[Term]
id: CHEBI:15518
name: caffeoyl-CoA
alt_id: CHEBI:3296
alt_id: CHEBI:13930
alt_id: CHEBI:22983
def: "A 2-enoyl-CoA that has formula C30H42N7O19P3S." []
synonym: "3,4-dihydroxyacryloyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caffeoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C30H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHRGJMIMHCLHRG-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57372
is_a: CHEBI:19573

[Term]
id: CHEBI:20582
name: 5-hydroxyferulic acid
def: "Ferulic acid in which the ring hydrogen at position 5 is substituted by hydroxy." []
synonym: "3,4-dihydroxy-5-methoxycinnamic acid" RELATED [ChEBI:]
synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid" RELATED [ChEBI:]
synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)acrylic acid" RELATED [ChEBI:]
synonym: "C10H10O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC(O)=O)cc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFXWTVLDSKSYLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24689
is_a: CHEBI:61407

[Term]
id: CHEBI:31136
name: 5-hydroxyferuloyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid." []
synonym: "5-hydroxyferuloyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme A" RELATED [ChEBI:]
synonym: "5-Hydroxyferuloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoA" RELATED [ChEBI:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA" RELATED [ChEBI:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-5-methoxycinnamoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme A, S-(3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate)" RELATED [ChemIDplus:]
synonym: "C31H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILSPFIPSQSFPCN-PVMJKYSESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:36087
name: cinnamate ester
synonym: "cinnamate ester" EXACT [ChEBI:]
synonym: "cinnamate esters" RELATED [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:59069
name: 2-cyanocinnamic acid
def: "A cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring." []
synonym: "3-(2-cyanophenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cyano-cinnamic acid" RELATED [ChEBI:]
synonym: "C10H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C#N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQVOPXGNHGTKOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23252
relationship: is_conjugate_acid_of CHEBI:59070

[Term]
id: CHEBI:61118
name: 3-methylcinnamic acid
def: "A cinnamic acid having a methyl substituent at the 3-position on the phenyl ring." []
synonym: "m-Methylcinnamic acid" RELATED [ChemIDplus:]
synonym: "(2E)-3-(3-Methylphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-3-(3-methylphenyl)acrylic acid" RELATED [IUPAC:]
synonym: "(2E)-3-(3-methylphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(\\C=C\\C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZINNAKNHHQBOS-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23252

[Term]
id: CHEBI:61407
name: methoxycinnamic acid
def: "Any cinnamic acid carrying one or more methoxy substituents." []
synonym: "methoxycinnamic acids" RELATED [ChEBI:]
is_a: CHEBI:23252

[Term]
id: CHEBI:566519
name: 3,4,5-trimethoxycinnamic acid
def: "A methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions." []
synonym: "TMCA" RELATED [ChEBI:]
synonym: "O-Methylsinapic acid" RELATED [ChemIDplus:]
synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" RELATED [ChEMBL:]
synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,5-Trimethoxyphenylacrylic acid" RELATED [ChemIDplus:]
synonym: "3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "C12H14O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58949
is_a: CHEBI:61407

[Term]
id: CHEBI:23468
name: cyclohexadienecarboxylic acid
synonym: "cyclohexadienecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:18242
name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid
alt_id: CHEBI:23281
alt_id: CHEBI:23302
alt_id: CHEBI:10466
alt_id: CHEBI:12805
def: "A cyclohexadienecarboxylic acid that has formula C10H14O4." []
synonym: "(2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate" RELATED [IUBMB:]
synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate" RELATED [KEGG COMPOUND:]
synonym: "C10H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUZNWVREDOAOGD-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468
relationship: is_conjugate_acid_of CHEBI:58420

[Term]
id: CHEBI:15941
name: 2,3-dihydroxy-2,3-dihydrobenzoic acid
alt_id: CHEBI:11420
alt_id: CHEBI:19311
alt_id: CHEBI:877
alt_id: CHEBI:11423
def: "A cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions." []
synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydro-2,3-dihydroxybenzoate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dihydroxy-2,3-dihydrobenzoate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=CC=C(C1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468
relationship: is_conjugate_acid_of CHEBI:57576

[Term]
id: CHEBI:48968
name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid
def: "The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid." []
synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15941
relationship: is_conjugate_acid_of CHEBI:58764

[Term]
id: CHEBI:48969
name: (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid
def: "A 2,3-dihydroxy-2,3-dihydrobenzoic acid that has formula C7H8O4." []
synonym: "(5R,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15941

[Term]
id: CHEBI:16100
name: 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid
alt_id: CHEBI:11156
alt_id: CHEBI:504
alt_id: CHEBI:18889
def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." []
synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC=CC(O)C1(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHEBXDITPBTHSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468
relationship: is_conjugate_acid_of CHEBI:57640

[Term]
id: CHEBI:17641
name: 1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid
alt_id: CHEBI:11181
alt_id: CHEBI:553
alt_id: CHEBI:18951
def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." []
synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [UniProt:]
synonym: "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [ChEBI:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC=CC(O)(C1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXRMZRLNCOVFJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468

[Term]
id: CHEBI:17095
name: cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid
alt_id: CHEBI:23272
alt_id: CHEBI:20443
alt_id: CHEBI:12791
alt_id: CHEBI:10460
synonym: "1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:]
synonym: "1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:]
synonym: "rel-(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:]
synonym: "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:23468

[Term]
id: CHEBI:49008
name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
def: "The (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." []
synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-POYBYMJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17095
relationship: is_conjugate_acid_of CHEBI:58768

[Term]
id: CHEBI:49009
name: (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
def: "A cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid that has formula C8H10O4." []
synonym: "(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-SVRRBLITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17095

[Term]
id: CHEBI:36104
name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
def: "A cyclohexadienecarboxylic acid that has formula C7H8O4." []
synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=CC1(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468
relationship: is_conjugate_acid_of CHEBI:17708

[Term]
id: CHEBI:18340
name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
alt_id: CHEBI:23274
alt_id: CHEBI:554
synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:]
synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:]
synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36104
relationship: is_conjugate_acid_of CHEBI:36465

[Term]
id: CHEBI:37889
name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." []
synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@@H]1C=CC=C[C@@]1(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18340
relationship: is_conjugate_acid_of CHEBI:60131

[Term]
id: CHEBI:37888
name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." []
synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C[C@]1(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-CAHLUQPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18340
relationship: is_conjugate_acid_of CHEBI:60129

[Term]
id: CHEBI:49262
name: cyclohexa-1,5-diene-1-carboxylic acid
def: "A cyclohexadienecarboxylic acid that has formula C7H8O2." []
synonym: "cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydrobenzoic acid" RELATED [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXHJRNVPNQKMLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468

[Term]
id: CHEBI:15520
name: cyclohexa-1,5-diene-1-carbonyl-CoA
alt_id: CHEBI:8938
alt_id: CHEBI:23460
alt_id: CHEBI:14048
alt_id: CHEBI:22023
alt_id: CHEBI:14049
def: "A 2-enoyl-CoA that has formula C28H42N7O17P3S." []
synonym: "cyclohex-1,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:]
synonym: "cyclohex-1,5-dienecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "Cyclohex-1,5-diene-1-carboxyl-CoA" RELATED [UM-BBD:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohex-1,5-dienecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "S-1,5-Cyclohexadiene-1-carboxylate coenzymeA" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexa-1,5-dienecarbonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "cyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:]
synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHXBZDHPKCDGKN-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57374
is_a: CHEBI:19573

[Term]
id: CHEBI:49261
name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxycyclohex-1,5-diene-1-carboxy-CoA" RELATED [ChEBI:]
synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:]
synonym: "3-hydroxycyclohex-1,5-diene-1-carboxy-coenzyme A" RELATED [ChEBI:]
synonym: "C28H42N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDXKTBIXZUTNGC-CRVKRRNDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58801
is_a: CHEBI:17984

[Term]
id: CHEBI:15953
name: 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid
alt_id: CHEBI:20734
alt_id: CHEBI:12221
alt_id: CHEBI:2203
def: "A cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position." []
synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQEPLNUEGNSUTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23468
relationship: is_conjugate_acid_of CHEBI:57583

[Term]
id: CHEBI:23483
name: cyclohexenecarboxylic acid
synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:36999
name: perillic acid
alt_id: CHEBI:25936
alt_id: CHEBI:29661
def: "A cyclohexenecarboxylic acid that has formula C10H14O2." []
synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-isopropenylcyclohex-1-enecarboxylic acid" RELATED [ChemIDplus:]
synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "Perillic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(=CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62641
is_a: CHEBI:23483

[Term]
id: CHEBI:37002
name: perillyl-coenzyme A
alt_id: CHEBI:29662
alt_id: CHEBI:25937
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid." []
synonym: "perillyl-coenzyme A" EXACT [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perillyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C31H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXKCUIYSFSJEKA-GIOVMEBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:16119
name: shikimic acid
alt_id: CHEBI:26664
alt_id: CHEBI:45740
alt_id: CHEBI:26662
alt_id: CHEBI:9133
def: "A cyclohexenecarboxylic acid that has formula C7H10O5." []
synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Shikimic acid" EXACT [KEGG COMPOUND:]
synonym: "Shikimate" RELATED [KEGG COMPOUND:]
synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23483
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:36208

[Term]
id: CHEBI:30918
name: 3-dehydroshikimic acid
alt_id: CHEBI:19999
alt_id: CHEBI:2052
alt_id: CHEBI:1488
def: "A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group." []
synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-3-dehydroshikimic acid" RELATED [ChEBI:]
synonym: "5-dehydroshikimic acid" RELATED [ChEBI:]
synonym: "3-dehydroshikimic acid" EXACT [ChEBI:]
synonym: "5-Dehydroshikimate" RELATED [KEGG COMPOUND:]
synonym: "3-Dehydroshikimate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLWWJZMPHJJOPH-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35950
is_a: CHEBI:35970
is_a: CHEBI:37125
relationship: is_conjugate_acid_of CHEBI:16630

[Term]
id: CHEBI:16428
name: 4-coumaroylshikimic acid
alt_id: CHEBI:11980
alt_id: CHEBI:20350
alt_id: CHEBI:1814
def: "A cyclohexenecarboxylic acid that has formula C16H16O7." []
synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-5-O-(4-coumaroyl)shikimate" RELATED [ChEBI:]
synonym: "4-Coumaroylshikimate" RELATED [KEGG COMPOUND:]
synonym: "trans-5-O-(4-Coumaroyl)shikimate" RELATED [KEGG COMPOUND:]
synonym: "C16H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVECSFFLZYNEBO-PDXJTRCTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57768
is_a: CHEBI:23483

[Term]
id: CHEBI:17052
name: 3-phosphoshikimic acid
alt_id: CHEBI:15084
alt_id: CHEBI:9134
alt_id: CHEBI:20195
alt_id: CHEBI:11886
def: "A phosphoshikimic acid that has formula C7H11O8P." []
synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Shikimate 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Shikimate 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C7H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYOJSKGCWNAKGW-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37412
relationship: is_conjugate_acid_of CHEBI:145989

[Term]
id: CHEBI:241925
name: (3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid anion
is_a: CHEBI:37412

[Term]
id: CHEBI:42005
name: (1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
synonym: "[H]OC(=O)[C@]1([H])C([H])=C(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVYKOQWMJZXRRM-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35970
is_a: CHEBI:35950
is_a: CHEBI:37125
relationship: is_conjugate_acid_of CHEBI:16630

[Term]
id: CHEBI:37529
name: cyclohexenecarboxylate ester
synonym: "cyclohexenecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:7798
name: oseltamivir
alt_id: CHEBI:42582
def: "A cyclohexenecarboxylate ester that has formula C16H28N2O4." []
synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-" RELATED [ChemIDplus:]
synonym: "Agucort" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "GS-4104" RELATED [ChemIDplus:]
synonym: "Oseltamivir" EXACT [KEGG COMPOUND:]
synonym: "oseltamivir" RELATED INN [ChemIDplus:]
synonym: "oseltamivir" RELATED INN [ChEBI:]
synonym: "HSDB 7433" RELATED [ChemIDplus:]
synonym: "(-)-oseltamivir" RELATED [ChEBI:]
synonym: "oseltamivir" RELATED INN [ChEBI:]
synonym: "oseltamivirum" RELATED INN [ChEBI:]
synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate" RELATED [ChemIDplus:]
synonym: "C16H28N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37529

[Term]
id: CHEBI:7799
name: oseltamivir phosphate
def: "A phosphate salt that has formula C16H28N2O4.H3O4P." []
synonym: "Tamiflu" RELATED BRAND_NAME [DrugBank:]
synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oseltamivir phosphate" EXACT [KEGG COMPOUND:]
synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:]
synonym: "(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:]
synonym: "C16H28N2O4.H3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C16H31N2O8P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGZUMBJQJWIWGJ-ONAKXNSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37853

[Term]
id: CHEBI:25483
name: naphthoic acid
synonym: "naphthalenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:36466
name: 1-naphthoic acid
alt_id: CHEBI:19073
alt_id: CHEBI:34096
def: "A naphthoic acid that has formula C11H8O2." []
synonym: "naphthalene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1-naphthalenecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Naphthoic acid" RELATED [KEGG COMPOUND:]
synonym: "1-Carboxynaphthalene" RELATED [KEGG COMPOUND:]
synonym: "1-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNETULKMXZVUST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25483
relationship: is_conjugate_acid_of CHEBI:36298

[Term]
id: CHEBI:36106
name: 2-naphthoic acid
alt_id: CHEBI:19725
alt_id: CHEBI:30900
alt_id: CHEBI:34299
def: "A naphthoic acid that has formula C11H8O2." []
synonym: "2-naphthalenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthoic acid" RELATED [ChemIDplus:]
synonym: "isonaphthoic acid" RELATED [ChemIDplus:]
synonym: "2-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Naphthoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Naphthalenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25483
relationship: is_conjugate_acid_of CHEBI:36107

[Term]
id: CHEBI:36108
name: 1-hydroxy-2-naphthoic acid
alt_id: CHEBI:634
alt_id: CHEBI:19050
def: "A 2-naphthoic acid carrying a hydroxy substituent at the 1-position." []
synonym: "2-carboxy-1-naphthol" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-2-naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-Naphthol-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJJCQDRGABAVBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15992
is_a: CHEBI:35868

[Term]
id: CHEBI:34300
name: 2-naphthoyl-CoA
def: "An acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.." []
synonym: "2-Naphthoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-naphthoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C32H42N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "C32H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPWZDDZXXDPFNM-YGFBVEKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:51912
name: 6-dimethylamino-2-naphthoic acid
def: "An aminonaphthalene that has formula C13H13NO2." []
synonym: "6-(dimethylamino)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(dimethylamino)-2-naphthoic acid" RELATED [IUPAC:]
synonym: "C13H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13NO2/c1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12/h3-8H,1-2H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAPBBTYSMWBVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38034

[Term]
id: CHEBI:18094
name: 1,4-dihydroxy-2-naphthoic acid
alt_id: CHEBI:18933
alt_id: CHEBI:539
def: "A dihydroxy monocarboxylic acid that has formula C11H8O4." []
synonym: "1,4-dihydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Dihydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C11H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:11173

[Term]
id: CHEBI:52668
name: 1,4-dihydroxy-2-naphthoyl-CoA
def: "An acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid." []
synonym: "1,4-Dihydroxy-2-naphthoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "DHNA-CoA" RELATED [SUBMITTER:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dihydroxy-2-naphthoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C32H42N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYTINLGPKDJURZ-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58897

[Term]
id: CHEBI:46831
name: naphthoate ester
synonym: "naphthoate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:41563
name: (1aS,5R,6R,9aR)-6-\{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy\}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate
is_a: CHEBI:46830
is_a: CHEBI:20954
is_a: CHEBI:39430
is_a: CHEBI:46831

[Term]
id: CHEBI:26420
name: pyridinemonocarboxylic acid
synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26421

[Term]
id: CHEBI:15940
name: nicotinic acid
alt_id: CHEBI:44319
alt_id: CHEBI:7559
alt_id: CHEBI:25538
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "P.P. factor" RELATED [NIST Chemistry WebBook:]
synonym: "3-carboxypyridine" RELATED [NIST Chemistry WebBook:]
synonym: "nicotinic acid" RELATED INN [WHO MedNet:]
synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI:]
synonym: "acide nicotinique" RELATED INN [WHO MedNet:]
synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anti-pellagra vitamin" RELATED [NIST Chemistry WebBook:]
synonym: "m-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acido nicotinico" RELATED INN [WHO MedNet:]
synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nikotinsaeure" RELATED [ChEBI:]
synonym: "pyridine-beta-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PP factor" RELATED [NIST Chemistry WebBook:]
synonym: "vitamin B3" RELATED [ChEBI:]
synonym: "acidum nicotinicum" RELATED INN [WHO MedNet:]
synonym: "pellagra preventive factor" RELATED [NIST Chemistry WebBook:]
synonym: "NICOTINIC ACID" EXACT [PDBeChem:]
synonym: "Nicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Niacin" RELATED [KEGG COMPOUND:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32544
is_a: CHEBI:26420
is_a: CHEBI:26416

[Term]
id: CHEBI:16168
name: 6-hydroxynicotinic acid
alt_id: CHEBI:2200
alt_id: CHEBI:12219
alt_id: CHEBI:20731
def: "The 6-hydroxy derivative of nicotinic acid." []
synonym: "6-hydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxynicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "6-Hydroxynicotinate" RELATED [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57664
is_a: CHEBI:38182

[Term]
id: CHEBI:17693
name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
alt_id: CHEBI:11764
alt_id: CHEBI:19974
alt_id: CHEBI:1466
def: "A pyridone that has formula C8H9NO4." []
synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT [UniProt:]
synonym: "3-carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [ChEBI:]
synonym: "3-Carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [KEGG COMPOUND:]
synonym: "C8H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccn(C)c(=O)c1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYHGOZKWYMCMKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38183
relationship: is_conjugate_acid_of CHEBI:58238

[Term]
id: CHEBI:15821
name: 5-hydroxy-6-methylpyridine-3-carboxylic acid
alt_id: CHEBI:11804
alt_id: CHEBI:11808
alt_id: CHEBI:1519
alt_id: CHEBI:20038
def: "The 5-hydroxy-6-methyl derivative of nicotinic acid." []
synonym: "5-hydroxy-6-methylnicotinic acid" RELATED [ChEBI:]
synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(cc1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYEFWJFPBFRRKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
relationship: is_conjugate_acid_of CHEBI:57528
is_a: CHEBI:25340

[Term]
id: CHEBI:16409
name: 5-pyridoxic acid
alt_id: CHEBI:1525
def: "A hydroxymethylpyridine that has formula C8H9NO4." []
synonym: "5-pyridoxic acid" EXACT [ChemIDplus:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid" RELATED [ChEBI:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJZTVPVXKYQRJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
relationship: is_conjugate_acid_of CHEBI:30960
is_a: CHEBI:38196
is_a: CHEBI:25340

[Term]
id: CHEBI:2124
name: 5-pyridoxolactone
def: "A furopyridine that has formula C8H7NO3." []
synonym: "5-Pyridoxolactone" EXACT [KEGG COMPOUND:]
synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-pyridoxic acid lactone" RELATED [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc2C(=O)OCc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38197
is_a: CHEBI:25000

[Term]
id: CHEBI:49087
name: 2,6-dihydroxynicotinic acid
def: "A pyridine that has formula C6H5NO4." []
synonym: "2,6-Dihydroxynicotinate" RELATED [KEGG COMPOUND:]
synonym: "2,6-dihydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGCZQNUHGOYVJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58780
is_a: CHEBI:26421

[Term]
id: CHEBI:16453
name: 1,4,5,6-tetrahydro-6-oxonicotinic acid
alt_id: CHEBI:533
alt_id: CHEBI:18925
alt_id: CHEBI:11168
def: "A 4-oxo monocarboxylic acid that has formula C6H7NO3." []
synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,6-Tetrahydro-6-oxonicotinate" RELATED [KEGG COMPOUND:]
synonym: "1,4,5,6-tetrahydro-6-oxonicotinic acid" EXACT [UniProt:]
synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDKCWSUZEUBWLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57777
is_a: CHEBI:35950

[Term]
id: CHEBI:31699
name: myo-inositol hexanicotinate
def: "An inositol hexanicotinate that has formula C42H30N6O12." []
synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol hexanicotinate" RELATED [KEGG COMPOUND:]
synonym: "Inositol niacinate" RELATED [KEGG COMPOUND:]
synonym: "C42H30N6O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFZCIDXOLLEMOO-GYSGTQPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33064

[Term]
id: CHEBI:33064
name: inositol hexanicotinate
def: "An inositol nicotinate that has formula C42H30N6O12." []
synonym: "inositol niacinate" RELATED [ChemIDplus:]
synonym: "hexanicotinoyl inositol" RELATED [ChemIDplus:]
synonym: "cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H30N6O12" RELATED FORMULA [ChEBI:]
synonym: "O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFZCIDXOLLEMOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50134

[Term]
id: CHEBI:27748
name: D-ribosylnicotinic acid
alt_id: CHEBI:25531
alt_id: CHEBI:61161
alt_id: CHEBI:7560
def: "A pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position." []
synonym: "nicotinic acid riboside" RELATED [ChEBI:]
synonym: "3-carboxy-1-(D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nicotinate D-ribonucleoside" RELATED [KEGG COMPOUND:]
synonym: "C11H14NO6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47896
relationship: is_conjugate_acid_of CHEBI:58527

[Term]
id: CHEBI:28747
name: picolinic acid
alt_id: CHEBI:8201
alt_id: CHEBI:47159
alt_id: CHEBI:26128
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "alpha-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxypyridine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-picolinic acid" RELATED [ChEBI:]
synonym: "2-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Picolinic acid" EXACT [KEGG COMPOUND:]
synonym: "PYRIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26420
relationship: is_conjugate_acid_of CHEBI:38184

[Term]
id: CHEBI:62961
name: clopyralid
def: "An organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure." []
synonym: "Acide dichloro-3,6 picolinique" RELATED [ChemIDplus:]
synonym: "3,6-dichloropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acide 3,6-dichloropicolinique" RELATED [ChemIDplus:]
synonym: "3,6-Dichloropicolinic acid" RELATED [ChemIDplus:]
synonym: "C6H3Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1nc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUBANNPOLNYSAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:38656

[Term]
id: CHEBI:62962
name: aminopyralid
def: "An organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure." []
synonym: "4-amino-3,6-dichloropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-3,6-dichloro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C6H4Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(Cl)nc(C(O)=O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIXXQNOQHKNPEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38656
is_a: CHEBI:26421
is_a: CHEBI:33860

[Term]
id: CHEBI:6032
name: isonicotinic acid
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "Isonicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "pyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-pyridinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "gamma-picolinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-pyridinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "isonicotinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxypyridine" RELATED [NIST Chemistry WebBook:]
synonym: "4-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26420
relationship: is_conjugate_acid_of CHEBI:38186

[Term]
id: CHEBI:17405
name: 4-pyridoxic acid
alt_id: CHEBI:20474
alt_id: CHEBI:1928
def: "A vitamin B6 that has formula C8H9NO4." []
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid" RELATED [ChEBI:]
synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" RELATED [ChemIDplus:]
synonym: "4-pyridoxylic acid" RELATED [ChemIDplus:]
synonym: "pyridoxic acid" RELATED [ChemIDplus:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pyridoxinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "4-pyridoxinic acid" RELATED [ChemIDplus:]
synonym: "4-Pyridoxate" RELATED [KEGG COMPOUND:]
synonym: "4-Pyridoxic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38196
is_a: CHEBI:38182
is_a: CHEBI:27306
relationship: is_conjugate_acid_of CHEBI:30959

[Term]
id: CHEBI:16871
name: 4-pyridoxolactone
alt_id: CHEBI:12044
alt_id: CHEBI:1929
alt_id: CHEBI:20475
def: "A furopyridine that has formula C8H7NO3." []
synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pyridoxic acid lactone" RELATED [ChemIDplus:]
synonym: "4-Pyridoxolactone" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc2COC(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38197
is_a: CHEBI:25000

[Term]
id: CHEBI:6030
name: isoniazide
def: "A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine." []
synonym: "isonicotinic acid hydrazide" RELATED [NIST Chemistry WebBook:]
synonym: "isonicotinic hydrazide" RELATED [ChEBI:]
synonym: "isonicotinoylhydrazide" RELATED [IUPAC:]
synonym: "Isonicotinsaeurehydrazid" RELATED [ChEBI:]
synonym: "pyridine-4-carboxylic acid hydrazide" RELATED [ChEBI:]
synonym: "Isoniazid" RELATED [KEGG COMPOUND:]
synonym: "pyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pyridinecarbohydrazide" RELATED [ChEBI:]
synonym: "isonicotinohydrazide" RELATED [NIST Chemistry WebBook:]
synonym: "C6H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363
is_a: CHEBI:6032

[Term]
id: CHEBI:7207
name: N'-acetylisoniazid
def: "A carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom." []
synonym: "1-Acetyl-2-isonicotinoylhydrazine" RELATED [ChemIDplus:]
synonym: "N'-acetylpyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-N'-isonicotinoylhydrazine" RELATED [ChEBI:]
synonym: "N-Acetylisoniazid" RELATED [KEGG COMPOUND:]
synonym: "(N)1-Acetylisoniazid" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylisonicotinylhydrazide" RELATED [ChemIDplus:]
synonym: "Acetyl isoniazid" RELATED [ChemIDplus:]
synonym: "Acetylisoniazid" RELATED [ChEBI:]
synonym: "C8H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVBGNAKQQUWBQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:26447
name: pyrimidinemonocarboxylic acid
synonym: "pyrimidinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:39447

[Term]
id: CHEBI:27592
name: ectoine
alt_id: CHEBI:4756
alt_id: CHEBI:23898
alt_id: CHEBI:49406
def: "A carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid." []
synonym: "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Ectoine" EXACT [KEGG COMPOUND:]
synonym: "C6H10N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=N[C@@H](CCN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359
is_a: CHEBI:26447

[Term]
id: CHEBI:25722
name: orotidine
is_a: CHEBI:26447
is_a: CHEBI:27242

[Term]
id: CHEBI:17477
name: uracil-5-carboxylic acid
alt_id: CHEBI:27211
alt_id: CHEBI:15289
alt_id: CHEBI:27212
alt_id: CHEBI:9883
def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." []
synonym: "2,4-Dihydroxy-5-pyrimidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Isoorotic acid" RELATED [ChemIDplus:]
synonym: "5-Carboxyuracil" RELATED [ChemIDplus:]
synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uracil-5-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Steviolbioside" RELATED [ChemIDplus:]
synonym: "uracil 5-carboxylic acid" RELATED [UniProt:]
synonym: "Uracil 5-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Uracil 5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H4N2O4" RELATED FORMULA [ChEBI:]
synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26447
relationship: is_conjugate_acid_of CHEBI:58159

[Term]
id: CHEBI:16742
name: orotic acid
alt_id: CHEBI:7787
alt_id: CHEBI:44781
alt_id: CHEBI:25720
def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." []
synonym: "Orotsaeure" RELATED [ChEBI:]
synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uracil-6-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Orotic acid" EXACT [KEGG COMPOUND:]
synonym: "OROTIC ACID" EXACT [PDBeChem:]
synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26447
relationship: is_conjugate_acid_of CHEBI:30839

[Term]
id: CHEBI:42132
name: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
is_a: CHEBI:26447

[Term]
id: CHEBI:42535
name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
is_a: CHEBI:26447
is_a: CHEBI:38337
is_a: CHEBI:37143

[Term]
id: CHEBI:49432
name: 5-hydroxyectoine
def: "A carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid." []
synonym: "4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-" RELATED [ChEBI:]
synonym: "(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S,S)-2-methyl-5-hydroxy-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" RELATED [ChEBI:]
synonym: "(4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine" RELATED [ChEBI:]
synonym: "beta-hydroxyectoine" RELATED [ChEBI:]
synonym: "hydroxyectoine" RELATED [ChEBI:]
synonym: "C6H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1=N[C@@H]([C@@H](O)CN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIIBBJKLKFTNQO-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26447
is_a: CHEBI:35359
is_a: CHEBI:35681

[Term]
id: CHEBI:35366
name: fatty acid
alt_id: CHEBI:24024
alt_id: CHEBI:4984
alt_id: CHEBI:13633
def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax." []
synonym: "fatty acids" RELATED [ChEBI:]
synonym: "acidos grasos" RELATED [ChEBI:]
synonym: "acides gras" RELATED [ChemIDplus:]
synonym: "acide gras" RELATED [ChEBI:]
synonym: "acido graso" RELATED [ChEBI:]
synonym: "Fettsaeure" RELATED [ChEBI:]
synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fettsaeuren" RELATED [ChEBI:]
synonym: "Fatty acid" EXACT [KEGG COMPOUND:]
synonym: "CHO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:18059

[Term]
id: CHEBI:37554
name: fatty acyl-CoA
alt_id: CHEBI:4987
alt_id: CHEBI:24025
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any fatty acid." []
synonym: "fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "Fatty acyl CoA" RELATED [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:33184
name: long-chain fatty acyl-CoA
alt_id: CHEBI:6523
alt_id: CHEBI:14530
alt_id: CHEBI:13649
alt_id: CHEBI:25073
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any long-chain fatty acid." []
synonym: "long-chain fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "long-chain fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "LCFA-CoAs" RELATED [ChEBI:]
synonym: "LCFA-coenzyme A" RELATED [ChEBI:]
synonym: "LCFA-coenzyme As" RELATED [ChEBI:]
synonym: "long-chain fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "LCFA-CoA" RELATED [ChEBI:]
synonym: "Long-chain acyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C23H38N7O17P3S(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37554

[Term]
id: CHEBI:15527
name: eicosanoyl-CoA
alt_id: CHEBI:23900
alt_id: CHEBI:14432
alt_id: CHEBI:4763
def: "The S-eicosanoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eicosanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Icosanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYLSVNBJLYCSSW-IBYUJNRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33184

[Term]
id: CHEBI:26900
name: tetradecenoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of a tetradecenoic acid." []
synonym: "tetradecenoyl-coenzyme As" RELATED [ChEBI:]
synonym: "tetradecenoyl-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:33184
is_a: CHEBI:51006

[Term]
id: CHEBI:15461
name: cis-tetradec-11-enoyl-CoA
alt_id: CHEBI:18810
alt_id: CHEBI:449
alt_id: CHEBI:11078
def: "A Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11Z)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(Z)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-UQEDNJKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52831
relationship: is_conjugate_acid_of CHEBI:57323
is_a: CHEBI:26900

[Term]
id: CHEBI:27721
name: trans-tetradec-2-enoyl-CoA
alt_id: CHEBI:10734
alt_id: CHEBI:27079
def: "A tetradecenoyl-CoA that has formula C35H60N7O17P3S." []
synonym: "trans-tetradec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-tetradec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Tetradec-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBCVYCOKMMMWLX-YYMFEJJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26900
relationship: is_conjugate_acid_of CHEBI:61405

[Term]
id: CHEBI:62014
name: cis-tetradec-3-enoyl-CoA
def: "A tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-tetradec-3-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(Z)-tetradec-3-enoyl-CoA" RELATED [ChEBI:]
synonym: "cis-tetradec-3-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C35H60N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSOCUKXLUZQJHU-AOVQAXKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26900
relationship: is_conjugate_acid_of CHEBI:61968

[Term]
id: CHEBI:15532
name: myristoyl-CoA
alt_id: CHEBI:9475
alt_id: CHEBI:14637
alt_id: CHEBI:52969
alt_id: CHEBI:26898
alt_id: CHEBI:15218
def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid." []
synonym: "n-C14:0-coenzyme A" RELATED [ChEBI:]
synonym: "n-C14:0-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-tetradecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Tetradecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Myristoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C35H62N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUAFKXOFBZQTQE-QSGBVPJFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57385
is_a: CHEBI:33184

[Term]
id: CHEBI:28726
name: 3-oxotetradecanoyl-CoA
alt_id: CHEBI:20183
alt_id: CHEBI:1654
def: "A 3-oxo-fatty acyl-CoA that has formula C35H60N7O18P3S." []
synonym: "3-oxomyristoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxotetradecanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C35H60N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489
relationship: is_conjugate_acid_of CHEBI:62543

[Term]
id: CHEBI:27466
name: (S)-3-hydroxytetradecanoyl-CoA
alt_id: CHEBI:400
alt_id: CHEBI:18754
def: "A (S)-3-hydroxyacyl-CoA that has formula C35H62N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-Hydroxytetradecanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C35H62N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXBHKMHNDGRDCZ-STLSENOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15455
relationship: is_conjugate_acid_of CHEBI:62614

[Term]
id: CHEBI:53152
name: palmitoleoyl-CoA
def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-hexadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitoleyl-CoA" RELATED [ChEBI:]
synonym: "cis-9-hexadecenoyl-CoA" RELATED [ChEBI:]
synonym: "palmitoleoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis-9-hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(Z)-9-hexadecenoyl-CoA" RELATED [ChEBI:]
synonym: "palmitoleyl-coenzyme A" RELATED [ChEBI:]
synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYOCCWNZAOZTL-MDMKAECGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61540
is_a: CHEBI:51006
is_a: CHEBI:33184

[Term]
id: CHEBI:15541
name: stearoyl-CoA
alt_id: CHEBI:15107
alt_id: CHEBI:9256
alt_id: CHEBI:26754
def: "A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid." []
synonym: "S-stearoylcoenzyme A" RELATED [ChemIDplus:]
synonym: "S-stearoyl-CoA" RELATED [ChEBI:]
synonym: "octadecanoyl-CoA" RELATED [ChEBI:]
synonym: "stearoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C18:0-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C18:0-coenzyme A" RELATED [ChEBI:]
synonym: "Stearyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Stearoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Stearyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C39H70N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIARJEKBADXQJG-LFZQUHGESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57394
is_a: CHEBI:33184

[Term]
id: CHEBI:51341
name: pristanoyl-CoA
def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid." []
synonym: "2,6,10,14-tetramethylpentadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "pristanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,10,14-tetramethylpentadecanoyl-CoA" RELATED [ChEBI:]
synonym: "C40H72N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYJPSQPVCBNZHT-TUKYSRJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33184
is_a: CHEBI:18100

[Term]
id: CHEBI:15495
name: 4,8,12-trimethyltridecanoyl-CoA
alt_id: CHEBI:11928
alt_id: CHEBI:1757
alt_id: CHEBI:20281
def: "A multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A." []
synonym: "4,8,12-TMTD-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,8,12-trimethyltridecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4,8,12-trimethyltridecylyl-coenzyme A" RELATED [ChEBI:]
synonym: "4,8,12-trimethyltridecylyl-CoA" RELATED [ChEBI:]
synonym: "4,8,12-Trimethyltridecanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYUOZFCHODHLHG-LEJRVOBCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57351
is_a: CHEBI:18100
is_a: CHEBI:33184

[Term]
id: CHEBI:15475
name: 2-hydroxyphytanoyl-CoA
alt_id: CHEBI:11600
alt_id: CHEBI:19657
alt_id: CHEBI:1170
def: "A multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group." []
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA" RELATED [ChEBI:]
synonym: "2-hydroxyphytanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxyphytanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxyphytanoyl-CoA" RELATED [ChEBI:]
synonym: "alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Hydroxyphytanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C41H74N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57334
is_a: CHEBI:61902
is_a: CHEBI:33184
is_a: CHEBI:18100

[Term]
id: CHEBI:24549
name: hexadecenoyl-CoA
def: "A long-chain, unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hexadecenoic acid." []
synonym: "hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "16:1-CoA" RELATED [ChEBI:]
synonym: "hexadecenoyl-CoAs" RELATED [ChEBI:]
synonym: "hexadecenoyl-coenzyme As" RELATED [ChEBI:]
synonym: "C16:1-CoA" RELATED [ChEBI:]
synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51006
is_a: CHEBI:33184

[Term]
id: CHEBI:52381
name: hexadec-2-enoyl-CoA
def: "A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid." []
synonym: "hexadec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-hexadecenoyl-CoA" RELATED [ChEBI:]
synonym: "2-hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C16:1 n-14 CoA" RELATED [ChEBI:]
synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUPAQFRKPHPXLD-BBECNAHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24549

[Term]
id: CHEBI:28935
name: (E)-hexadec-2-enoyl-CoA
alt_id: CHEBI:10728
alt_id: CHEBI:27047
def: "A hexadec-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hexadec-2-enoic acid." []
synonym: "(2E)-hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(E)-2-hexadecenoyl-CoA" RELATED [ChEBI:]
synonym: "(E)-2-hexadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(E)-hexadec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2E)-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-Hexadec-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-2-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C37H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52381
relationship: is_conjugate_acid_of CHEBI:61526

[Term]
id: CHEBI:61903
name: oxo-fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any oxo-fatty acid." []
synonym: "oxo-FA-coenzyme A" RELATED [ChEBI:]
synonym: "oxo-FA-CoA" RELATED [ChEBI:]
synonym: "oxo-fatty acyl-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:15506
name: 7-methyl-3-oxooctanoyl-CoA
alt_id: CHEBI:20792
alt_id: CHEBI:2272
alt_id: CHEBI:12258
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid." []
synonym: "3-keto-7-methyloctanoyl-CoA" RELATED [ChEBI:]
synonym: "3-keto-7-methyloctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-(7-methyl-3-oxooctanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-methyl-3-oxooctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "7-Methyl-3-oxooctanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "7-methyl-3-oxooctanoyl-CoA" EXACT [UniProt:]
synonym: "C30H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAMSVBPIVXQTFY-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
is_a: CHEBI:25271

[Term]
id: CHEBI:29004
name: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA
alt_id: CHEBI:18561
alt_id: CHEBI:203
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid." []
synonym: "(3R)-3-isopropenyl-6-oxoenanthoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(3R)-3-isopropenyl-6-oxoheptanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(3R)-3-isopropenyl-6-oxoenanthoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMTHAXKUEKKCEY-PDQACDDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
is_a: CHEBI:61912
is_a: CHEBI:51006

[Term]
id: CHEBI:28528
name: 3-oxodecanoyl-CoA
alt_id: CHEBI:20166
alt_id: CHEBI:1633
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid." []
synonym: "3-ketodecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-ketodecanoyl-CoA" RELATED [ChEBI:]
synonym: "3-oxodecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxodecanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H52N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCVXMAPLHSIKY-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
relationship: is_conjugate_acid_of CHEBI:62548

[Term]
id: CHEBI:28264
name: 3-oxooctanoyl-CoA
alt_id: CHEBI:20175
alt_id: CHEBI:1645
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid." []
synonym: "3-ketooctanoyl-CoA" RELATED [ChEBI:]
synonym: "3-oxooctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ketooctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Oxooctanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPIVBCGRGVNDDT-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
relationship: is_conjugate_acid_of CHEBI:62619

[Term]
id: CHEBI:27868
name: 3-oxolauroyl-CoA
alt_id: CHEBI:1636
alt_id: CHEBI:20169
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid." []
synonym: "3-ketolauroyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxolauroyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-ketododecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-ketolauroyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxododecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-ketododecanoyl-CoA" RELATED [ChEBI:]
synonym: "3-Oxododecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H56N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQANBZHVWIDNQZ-GMHMEAMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
relationship: is_conjugate_acid_of CHEBI:62615

[Term]
id: CHEBI:27648
name: 3-oxohexanoyl-CoA
alt_id: CHEBI:1641
alt_id: CHEBI:20172
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid." []
synonym: "3-Ketohexanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester" RELATED [ChEBI:]
synonym: "Coenzyme A, S-(3-oxohexanoate)" RELATED [ChemIDplus:]
synonym: "3-oxohexanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Oxohexanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Ketohexanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C27H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
relationship: is_conjugate_acid_of CHEBI:62418

[Term]
id: CHEBI:212
name: (3S)-3-isopropenyl-6-oxoheptanoyl-CoA
def: "An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid." []
synonym: "(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-isopropenyl-6-oxoenanthoyl-CoA" RELATED [ChEBI:]
synonym: "(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMTHAXKUEKKCEY-PNPVFPMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61903
is_a: CHEBI:51006
is_a: CHEBI:61912

[Term]
id: CHEBI:20052
name: 3-hydroxy-5-oxohexanoyl-CoA
def: "An oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid." []
synonym: "3-Hydroxy-5-oxohexanoyl-CoA" EXACT [UM-BBD:]
synonym: "3-hydroxy-5-oxohexanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester" RELATED [ChEBI:]
synonym: "C27H44N7O19P3S" RELATED FORMULA [UM-BBD:]
synonym: "CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTOOEXBCTAXFSU-SNIDVWGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:61903

[Term]
id: CHEBI:15489
name: 3-oxo-fatty acyl-CoA
alt_id: CHEBI:11868
alt_id: CHEBI:1629
alt_id: CHEBI:20161
alt_id: CHEBI:13606
def: "An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-oxo-fatty acid.." []
synonym: "3-oxo fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxo fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "3-Oxoacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24H37N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57347
is_a: CHEBI:61903

[Term]
id: CHEBI:52043
name: 7-methyl-3-oxooct-6-enoyl-CoA
def: "A 3-oxo-fatty acyl-CoA that has formula C30H48N7O18P3S." []
synonym: "7-Methyl-3-oxo-6-octenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H48N7O18P3S" RELATED FORMULA [SUBMITTER:]
synonym: "CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPMIXVANMSEERY-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:52327
name: 3-oxoicosanoyl-CoA
def: "A 3-oxo-fatty acyl-CoA that has formula C41H72N7O18P3S." []
synonym: "3-ketoeicosanoyl-CoA" RELATED [ChEBI:]
synonym: "3-oxoicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxoeicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ketoicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxoeicosanoyl-CoA" RELATED [ChEBI:]
synonym: "3-keto-C20-CoA" RELATED [ChEBI:]
synonym: "3-ketoicosanoyl-CoA" RELATED [ChEBI:]
synonym: "3-ketoeicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C41H72N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYBVHNZJDVUVLJ-IBYUJNRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:52328
name: 3-oxodocosanoyl-CoA
def: "A 3-oxo-fatty acyl-CoA that has formula C43H76N7O18P3S." []
synonym: "3-ketodocosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto-C22-CoA" RELATED [ChEBI:]
synonym: "3-oxodocosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-ketodocosanoyl-CoA" RELATED [ChEBI:]
synonym: "C43H76N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKCOGGUHKPTOQJ-GNSUAQHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:52329
name: 3-oxotetracosanoyl-CoA
def: "A 3-oxo-fatty acyl-CoA that has formula C45H80N7O18P3S." []
synonym: "3-ketotetracosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxotetracosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-keto-C24-CoA" RELATED [ChEBI:]
synonym: "3-ketotetracosanoyl-CoA" RELATED [ChEBI:]
synonym: "C45H80N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJSJTIWFKNSCHC-JBKAVQFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:52977
name: 3-oxohexacosanoyl-CoA
alt_id: CHEBI:52370
alt_id: CHEBI:52959
def: "An acyl-CoA compound having a 3-oxohexacosanoyl group attached to the sulfur atom." []
synonym: "3-oxohexacosanoyl-Coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H84N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C47H84N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOMUIFOBQMYJPJ-CPIGOPAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:15345
name: acetoacetyl-CoA
alt_id: CHEBI:11756
alt_id: CHEBI:41333
alt_id: CHEBI:22173
alt_id: CHEBI:13706
alt_id: CHEBI:2392
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid." []
synonym: "S-Acetoacetyl-coenzym A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-acetoacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-acetoacetyl-CoA" RELATED [ChEBI:]
synonym: "Acetoacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acetoacetyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "3-Acetoacetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57286
is_a: CHEBI:15489

[Term]
id: CHEBI:15371
name: 3-oxopristanoyl-CoA
alt_id: CHEBI:10739
alt_id: CHEBI:1650
alt_id: CHEBI:20179
def: "A 3-oxoacyl-CoA having 3-oxopristanoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxopristanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-oxopristanoyl-CoA" EXACT [ChEBI:]
synonym: "C40H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQFYRDGBRBDQQG-SVFBWJQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489
relationship: is_conjugate_acid_of CHEBI:57291

[Term]
id: CHEBI:15476
name: 2-methylacetoacetyl-CoA
alt_id: CHEBI:1195
alt_id: CHEBI:19687
alt_id: CHEBI:11613
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid." []
synonym: "2-methylacetoacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-3-acetoacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Methyl-3-acetoacetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Methylacetoacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-methyl-3-acetoacetyl-CoA" RELATED [ChEBI:]
synonym: "C26H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57335
is_a: CHEBI:15489

[Term]
id: CHEBI:27664
name: 2-oxocyclohexane-1-carbonyl-CoA
alt_id: CHEBI:19670
alt_id: CHEBI:1181
def: "A 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid." []
synonym: "2-oxocyclohexanecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "2-ketocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-ketocyclohexanecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "2-oxocyclohexanecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "2-oxocyclohexane-1-carboxyl-CoA" RELATED [UM-BBD:]
synonym: "2-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Ketocyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:]
synonym: "2-ketocyclohexanecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "2-oxocyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxocyclohexane-1-carbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGLNPJARTQOCKR-OXXAVVHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:28168
name: 6-oxocyclohex-1-ene-1-carbonyl-CoA
alt_id: CHEBI:20737
alt_id: CHEBI:2206
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid." []
synonym: "6-ketocyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxocyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFOMSXVUILWRSA-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:28011
name: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
alt_id: CHEBI:2227
alt_id: CHEBI:20746
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid." []
synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-Oxo-2-hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJOIUADEGVEIA-SOAMHPODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489
is_a: CHEBI:20060

[Term]
id: CHEBI:29489
name: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid." []
synonym: "4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "4-isopropenyl-2-oxocyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-isopropenyl-2-oxy-cyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTPWRCREAVUAOI-KSYPWXJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
is_a: CHEBI:15489

[Term]
id: CHEBI:50571
name: 3-oxooctadecanoyl-CoA
def: "A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "beta-ketostearoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxostearoyl-CoA" RELATED [ChEBI:]
synonym: "3-oxostearoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxooctadecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C39H68N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGOGWHDPDVAUNY-LFZQUHGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15489

[Term]
id: CHEBI:61902
name: hydroxy fatty acyl-CoA
def: "A fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxy fatty acid." []
synonym: "hydroxy-FA-coenzyme A" RELATED [ChEBI:]
synonym: "hydroxy-fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "hydroxy-fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "hydroxy FA-CoA" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:28573
name: (R)-3-hydroxyoctanoyl-CoA
alt_id: CHEBI:324
alt_id: CHEBI:18668
def: "An (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(R)-3-hydroxycapryloyl-coenzyme A" RELATED [ChEBI:]
synonym: "(R)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C29H50N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATVGTMKWKDUCMS-JWBYWSJJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:15456

[Term]
id: CHEBI:27668
name: (S)-3-hydroxylauroyl-CoA
alt_id: CHEBI:396
alt_id: CHEBI:18751
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxydodecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxylauroyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxydodecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H58N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJFLXRCJWPKGKJ-LXIXEQKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:15455
relationship: is_conjugate_acid_of CHEBI:62558

[Term]
id: CHEBI:28276
name: (S)-3-hydroxyhexanoyl-CoA
alt_id: CHEBI:419
alt_id: CHEBI:18780
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA." []
synonym: "(S)-3-hydroxycaproyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxycaproyl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxyhexanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-Hydroxyhexanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxyhexanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C27H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAAHKRMGOFIORX-IKTBLOROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
relationship: is_conjugate_acid_of CHEBI:62075

[Term]
id: CHEBI:28291
name: 3-hydroxyisovaleryl-CoA
alt_id: CHEBI:1545
alt_id: CHEBI:20073
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-methylbutanoyl-CoA" RELATED [ChEBI:]
synonym: "beta-hydroxyisovaleryl-coenzyme-A" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-hydroxyisovaleryl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutyryl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxyisovaleryl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxyisovaleryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H44N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEVZKILCBDEOBT-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:62555

[Term]
id: CHEBI:28259
name: (S)-3-hydroxyisobutyryl-CoA
alt_id: CHEBI:399
alt_id: CHEBI:18753
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid." []
synonym: "(S)-3-hydroxy-2-methylpropionyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-2-methylpropanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxyisobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxyisobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxyisobutanoyl-CoA" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxyisobutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-UQCJFRAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:62611

[Term]
id: CHEBI:49281
name: 6-hydroxyhex-3-enoyl-CoA
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid." []
synonym: "6-hydroxyhex-3-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-hydroxy-3-hexenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-hydroxy-3-hexenoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhex-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZHMFZAKYSAIGU-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:51006

[Term]
id: CHEBI:49294
name: cis-6-hydroxyhex-3-enoyl-CoA
def: "A 6-hydroxyhex-3-enoyl-CoA that has formula C27H44N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3Z)-6-hydroxyhex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZHMFZAKYSAIGU-YINSCCIPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49281

[Term]
id: CHEBI:28632
name: (S)-3-hydroxyoctanoyl-CoA
alt_id: CHEBI:395
alt_id: CHEBI:18781
alt_id: CHEBI:420
alt_id: CHEBI:18750
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-hydroxycapryloyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-Hydroxyoctanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATVGTMKWKDUCMS-OTOYJEMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61902
is_a: CHEBI:15455
relationship: is_conjugate_acid_of CHEBI:62617

[Term]
id: CHEBI:28522
name: 4-hydroxybutyryl-CoA
alt_id: CHEBI:1861
alt_id: CHEBI:20403
def: "A short-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid." []
synonym: "4-hydroxybutanoyl-coenzyme A" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-hydroxybutanoyl-CoA" RELATED [ChEBI:]
synonym: "4-hydroxybutanoyl-CoA" RELATED [ChEBI:]
synonym: "gamma-hydroxybutyryl-CoA" RELATED [ChEBI:]
synonym: "gamma-hydroxybutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "4-hydroxybutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4-hydroxybutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "4-Hydroxybutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAMBWCGEVIAQBF-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58574
is_a: CHEBI:61902
is_a: CHEBI:61905

[Term]
id: CHEBI:15501
name: 5-hydroxypentanoyl-CoA
alt_id: CHEBI:20593
alt_id: CHEBI:12134
alt_id: CHEBI:2066
def: "A short-chain fatty acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid." []
synonym: "omega-hydroxypentanoylcoenzyme A" RELATED [ChEBI:]
synonym: "omega-hydroxypentanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:]
synonym: "delta-hydroxypentanoyl-CoA" RELATED [ChEBI:]
synonym: "delta-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "omega-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:]
synonym: "omega-hydroxyvaleryl-CoA" RELATED [ChEBI:]
synonym: "5-hydroxyvaleryl-CoA" RELATED [ChEBI:]
synonym: "delta-hydroxyvaleryl-coenzyme A" RELATED [ChEBI:]
synonym: "delta-hydroxyvaleryl-CoA" RELATED [ChEBI:]
synonym: "5-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "5-Hydroxy-pentanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMSWDUXCNHIVFP-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57357
is_a: CHEBI:61905
is_a: CHEBI:61902

[Term]
id: CHEBI:37050
name: 3-hydroxybutanoyl-CoA
alt_id: CHEBI:1541
alt_id: CHEBI:20068
def: "A short-chain hydroxy fatty acyl-CoA having 3-hydroxybutanoyl as the S-acyl component." []
synonym: "S-(3-hydroxybutanoyl)-CoA" RELATED [ChEBI:]
synonym: "S-(3-hydroxybutanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "S-(3-hydroxybutyryl)-CoA" RELATED [ChEBI:]
synonym: "S-(3-hydroxybutyryl)-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxybutyryl-coa" RELATED [ChemIDplus:]
synonym: "3-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Coenzyme A, S-(3-hydroxybutanoate)" RELATED [ChEBI:]
synonym: "3-Hydroxybutyryl-coa" RELATED [ChemIDplus:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-RMNRSTNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61905
is_a: CHEBI:61902

[Term]
id: CHEBI:15452
name: (R)-3-hydroxybutanoyl-CoA
alt_id: CHEBI:323
alt_id: CHEBI:10879
alt_id: CHEBI:10984
alt_id: CHEBI:18667
def: "The (R)-enantiomer of 3-hydroxybutanoyl-CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-Hydroxybutanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(R)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-WZZMXTMRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57315
is_a: CHEBI:37050

[Term]
id: CHEBI:15453
name: (S)-3-hydroxybutanoyl-CoA
alt_id: CHEBI:11048
alt_id: CHEBI:39978
alt_id: CHEBI:18749
alt_id: CHEBI:394
def: "A 3-hydroxybutanoyl-CoA that has formula C25H42N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:]
synonym: "L(+)-beta-hydroxybutyroyl-CoA" RELATED [UM-BBD:]
synonym: "(S)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:]
synonym: "(3S)-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:]
synonym: "L(+)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:]
synonym: "(S)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxybutyryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-VKBDFPRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57316
is_a: CHEBI:37050

[Term]
id: CHEBI:52976
name: (S)-3-hydroxyhexacosanoyl-CoA
alt_id: CHEBI:52369
alt_id: CHEBI:52956
def: "A very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid." []
synonym: "beta-hydroxycerotyl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxycerotyl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-hydroxycerotyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxycerotyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxyhexacosanoyl-Coenzyme A" RELATED [ChEBI:]
synonym: "C47H86N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBMJOTOUUWGTIA-FUMULLQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61910
is_a: CHEBI:61902

[Term]
id: CHEBI:20060
name: 3-hydroxy fatty acyl-CoA
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-hydroxy fatty acid." []
synonym: "3-hydroxy fatty acyl CoA" RELATED [ChEBI:]
synonym: "3-hydroxy fatty acyl coenzyme As" RELATED [ChEBI:]
synonym: "3-hydroxy fatty acyl coenzyme A" RELATED [ChEBI:]
synonym: "beta-hydroxyacyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxyacyl-CoAs" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-hydroxyacyl-coenzyme As" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "beta-hydroxyacyl-CoA" RELATED [ChEBI:]
synonym: "beta-hydroxyacyl-CoAs" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acyl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxy fatty acyl CoAs" RELATED [ChEBI:]
synonym: "C24H39N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:61902

[Term]
id: CHEBI:15456
name: (R)-3-hydroxyacyl-CoA
alt_id: CHEBI:195
alt_id: CHEBI:18559
alt_id: CHEBI:10982
synonym: "(R)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24H39N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57319
is_a: CHEBI:20060

[Term]
id: CHEBI:15455
name: (S)-3-hydroxyacyl-CoA
alt_id: CHEBI:208
alt_id: CHEBI:10887
alt_id: CHEBI:18566
alt_id: CHEBI:11046
synonym: "(3S)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3-hydroxyacyl-CoAs" RELATED [ChEBI:]
synonym: "C24H39N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57318
is_a: CHEBI:20060

[Term]
id: CHEBI:15449
name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
alt_id: CHEBI:191
alt_id: CHEBI:10871
alt_id: CHEBI:18552
alt_id: CHEBI:18553
def: "An (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid." []
synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxy-2-methylbutyryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEKYNTFSOBAABV-LQUDNSJZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57312
is_a: CHEBI:15455

[Term]
id: CHEBI:15459
name: (3S)-citryl-CoA
alt_id: CHEBI:10891
alt_id: CHEBI:216
alt_id: CHEBI:18572
def: "An (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group" []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-Citryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3S)-citryl-CoA" EXACT [ChEBI:]
synonym: "C27H42N7O22P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHVFHZGGMJDGGZ-OZHIPCIHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57321
is_a: CHEBI:15455

[Term]
id: CHEBI:50583
name: 3-hydroxyoctadecanoyl-CoA
def: "A 3-hydroxy fatty acyl-CoA that has formula C39H70N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "beta-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "beta-Hydroxystearyl-coa" RELATED [ChemIDplus:]
synonym: "3-Hydroxyoctadecanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "C39H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZMAIEGYXCOYSH-FWBOWLIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:50577
name: (S)-3-hydroxyoctadecanoyl-CoA
def: "A 3-hydroxyoctadecanoyl-CoA that has formula C39H70N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxystearoyl-CoA" RELATED [ChEBI:]
synonym: "C39H70N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28+,32+,33+,34-,38+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZMAIEGYXCOYSH-SFKGBVSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50583

[Term]
id: CHEBI:52324
name: 3-hydroxyicosanoyl-CoA
def: "A 3-hydroxy fatty acyl-CoA that has formula C41H74N7O18P3S." []
synonym: "3-hydroxyeicosanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxy-C20-CoA" RELATED [ChEBI:]
synonym: "3-hydroxyeicosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C41H74N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNSVYMFEJLUJST-MJMSVFGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:52325
name: 3-hydroxydocosanoyl-CoA
def: "A 3-hydroxy fatty acyl-CoA that has formula C43H78N7O18P3S." []
synonym: "3-hydroxy-C22-CoA" RELATED [ChEBI:]
synonym: "3-hydroxydocosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H78N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNJQSRVXTRJVAZ-NGZXMKLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:52326
name: 3-hydroxytetracosanoyl-CoA
def: "A 3-hydroxy fatty acyl-CoA that has formula C45H82N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-C24-CoA" RELATED [ChEBI:]
synonym: "3-hydroxytetracosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C45H82N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIBKBVRVOFIKLN-SBPVGHMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:27762
name: 3-hydroxypropanoyl-CoA
alt_id: CHEBI:20080
alt_id: CHEBI:1554
def: "A 3-hydroxy fatty acyl-CoA that has formula C24H40N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxypropanoyl coenzymeA" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxypropionyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BERBFZCUSMQABM-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58528
is_a: CHEBI:20060

[Term]
id: CHEBI:15448
name: (1-hydroxycyclohexyl)acetyl-CoA
alt_id: CHEBI:140
alt_id: CHEBI:18506
alt_id: CHEBI:10819
def: "A 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1-Hydroxycyclohexan-1-yl)acetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWNCFVRYBIYOCK-SVHODSNWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57311
is_a: CHEBI:20060

[Term]
id: CHEBI:15457
name: citramalyl-CoA
alt_id: CHEBI:13998
alt_id: CHEBI:23320
alt_id: CHEBI:3726
def: "An acyl-CoA having citramalyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Citramalyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-NOUMMWROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:57320

[Term]
id: CHEBI:36882
name: (3S)-citramalyl-CoA
alt_id: CHEBI:215
alt_id: CHEBI:18571
alt_id: CHEBI:10890
def: "The (3S)-diastereomer of citramalyl-CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-Citramalyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "L-Citramalyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-XBVYHAPZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58668
is_a: CHEBI:15457

[Term]
id: CHEBI:15505
name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA
alt_id: CHEBI:2189
alt_id: CHEBI:12215
alt_id: CHEBI:20724
def: "The S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxycyclohex-1-enecarbonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "6-Hydroxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBCJUEJWJADAGR-CRVKRRNDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:57361

[Term]
id: CHEBI:41482
name: (R)-carnitinyl-CoA betaine
def: "An ammonium betaine that has formula C28H49N8O18P3S." []
synonym: "R-carnitinyl-CoA inner salt" RELATED [ChEBI:]
synonym: "L-CARNITINYL-COA INNER SALT" RELATED [PDBeChem:]
synonym: "L-carnitinyl-CoA betaine" RELATED [ChEBI:]
synonym: "C28H49N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBRISSLDTUHWKG-PVMHLSDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:60932

[Term]
id: CHEBI:62194
name: (S)-carnitinyl-CoA betaine
def: "A 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl." []
synonym: "D-carnitinyl-CoA inner salt" RELATED [ChEBI:]
synonym: "(S)-carnitinyl-CoA inner salt" RELATED [ChEBI:]
synonym: "D-carnitinyl-CoA betaine" RELATED [ChEBI:]
synonym: "C28H49N8O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBRISSLDTUHWKG-ZORKKWTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060
is_a: CHEBI:35284
relationship: is_conjugate_acid_of CHEBI:62047

[Term]
id: CHEBI:28325
name: (S)-3-hydroxydecanoyl-CoA
alt_id: CHEBI:18779
alt_id: CHEBI:418
def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid." []
synonym: "beta-hydroxydecanoyl-CoA" RELATED [ChEBI:]
synonym: "3-OH C10:0-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxydecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxydecanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "coenzyme A S-3-hydroxydecanoate" RELATED [ChemIDplus:]
synonym: "S-(3-hydroxydecanoyl)coenzyme A" RELATED [ChEBI:]
synonym: "3-OH 10:0-CoA" RELATED [ChEBI:]
synonym: "beta-hydroxydecanoyl coenzyme A" RELATED [ChEBI:]
synonym: "(S)-Hydroxydecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxydecanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H54N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIVSMYZAMUNFKZ-PNPVFPMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:62616

[Term]
id: CHEBI:28169
name: 2-hydroxycyclohexane-1-carbonyl-CoA
alt_id: CHEBI:19635
alt_id: CHEBI:1153
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxycyclohexanecarboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "2-Hydroxycyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-hydroxycyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "2-Hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIFANTIHESWSAR-AZKLLKNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:29473
name: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
def: "A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHSFKYBKMYLOCI-IFBDJYIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20060

[Term]
id: CHEBI:61905
name: short-chain fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any short-chain fatty acid." []
synonym: "short-chain fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "short-chain fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "short-chain fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "SCFA-CoA" RELATED [ChEBI:]
synonym: "SCFA-coenzyme As" RELATED [ChEBI:]
synonym: "SCFA-coenzyme A" RELATED [ChEBI:]
synonym: "SCFA-CoAs" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:28188
name: 3-methylbut-3-enoyl-CoA
alt_id: CHEBI:20120
alt_id: CHEBI:1589
def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbut-3-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-methyl-vinylacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Methyl-vinylacetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBMJJWIKMZYESJ-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61905
is_a: CHEBI:25271
is_a: CHEBI:51006

[Term]
id: CHEBI:28684
name: 4-acetamidobutanoyl-CoA
alt_id: CHEBI:1778
alt_id: CHEBI:11952
alt_id: CHEBI:20304
def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid." []
synonym: "4-acetamidobutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-acetamidobutyryl-CoA" RELATED [ChEBI:]
synonym: "4-Acetamidobutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "4-acetamidobutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C27H45N8O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEKGDRAHBCQADD-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58583
is_a: CHEBI:61905
is_a: CHEBI:61955

[Term]
id: CHEBI:15487
name: isovaleryl-CoA
alt_id: CHEBI:20126
alt_id: CHEBI:14481
alt_id: CHEBI:11856
alt_id: CHEBI:1598
def: "A short-chain, methyl-branched fatty acyl-CoA that is the S-isovaleryl derivative of coenzyme A." []
synonym: "beta-methylbutyryl-CoA" RELATED [ChEBI:]
synonym: "3-methylbutyryl-CoA" RELATED [ChEBI:]
synonym: "beta-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-methylbutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "beta-methylbutanoyl-CoA" RELATED [ChEBI:]
synonym: "3-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "isovaleryl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Methylbutanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Isovaleryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYVZIWWBJMYRCD-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57345
is_a: CHEBI:61905
is_a: CHEBI:25271

[Term]
id: CHEBI:15479
name: isobutyryl-CoA
alt_id: CHEBI:41634
alt_id: CHEBI:11629
alt_id: CHEBI:19712
alt_id: CHEBI:1214
alt_id: CHEBI:12754
def: "A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropionyl-CoA" RELATED [ChEBI:]
synonym: "Isobutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Methylpropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57338
is_a: CHEBI:61905
is_a: CHEBI:25271

[Term]
id: CHEBI:15477
name: 2-methylbutanoyl-CoA
alt_id: CHEBI:1201
alt_id: CHEBI:19693
alt_id: CHEBI:11616
def: "A short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylbutyryl-coenzyme A" RELATED [ChEBI:]
synonym: "S-(2-methylbutanoyl)-CoA" RELATED [ChEBI:]
synonym: "2-methylbutanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-Methylbutyryl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Methylbutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYNVNYDEQMMNMZ-XGXNYEOVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57336
is_a: CHEBI:61905
is_a: CHEBI:25271

[Term]
id: CHEBI:15536
name: pentanoyl-CoA
alt_id: CHEBI:14752
alt_id: CHEBI:25893
alt_id: CHEBI:7981
def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid." []
synonym: "5:0-CoA" RELATED [ChEBI:]
synonym: "valeryl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "valeryl-coenzyme A" RELATED [ChEBI:]
synonym: "S-Valeryl-coenzym-A" RELATED [ChEBI:]
synonym: "S-valeryl-coenzyme-A" RELATED [ChEBI:]
synonym: "coenzyme A S-pentanoate" RELATED [ChemIDplus:]
synonym: "pentanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-valeryl-CoA" RELATED [ChEBI:]
synonym: "C5:0-CoA" RELATED [ChEBI:]
synonym: "Pentanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXUATCUKICAIOA-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57389
is_a: CHEBI:61905

[Term]
id: CHEBI:15517
name: butyryl-CoA
alt_id: CHEBI:13926
alt_id: CHEBI:22953
alt_id: CHEBI:22973
alt_id: CHEBI:3235
def: "A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid." []
synonym: "butanoyl-CoA" RELATED [ChEBI:]
synonym: "S-butanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "4:0-CoA" RELATED [ChEBI:]
synonym: "S-butanoyl-CoA" RELATED [ChEBI:]
synonym: "S-butyryl-CoA" RELATED [ChEBI:]
synonym: "S-butyryl-coenzyme A" RELATED [ChEBI:]
synonym: "Butyryl-coa" EXACT [ChemIDplus:]
synonym: "Butyryl-CoA" EXACT [UM-BBD:]
synonym: "S-Butyryl-coenzym-A" RELATED [ChEBI:]
synonym: "Coenzyme A, S-butanoate" RELATED [ChemIDplus:]
synonym: "Butyryl-coenzyme A" RELATED [ChemIDplus:]
synonym: "C4:0-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Butanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRFNGMNYKDXRTN-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57371
is_a: CHEBI:61905

[Term]
id: CHEBI:15486
name: 3-methylbut-2-enoyl-CoA
alt_id: CHEBI:11858
alt_id: CHEBI:1599
alt_id: CHEBI:23802
alt_id: CHEBI:4615
alt_id: CHEBI:20128
alt_id: CHEBI:11853
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid." []
synonym: "S-(3-methylcrotonoyl)-coenzyme-A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethacrylyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-(3-Methyl-crotonoyl)-coenzym-A" RELATED [ChEBI:]
synonym: "DMA-CoA" RELATED [ChEBI:]
synonym: "beta,beta-dimethacrylyl-coenzyme A" RELATED [ChEBI:]
synonym: "3,3-dimethacrylyl-CoA" RELATED [ChEBI:]
synonym: "beta,beta-dimethacrylyl-CoA" RELATED [ChEBI:]
synonym: "3-Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Dimethylacryloyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57344
is_a: CHEBI:61905
is_a: CHEBI:25271
is_a: CHEBI:51006

[Term]
id: CHEBI:22954
name: butanoyl-CoA
is_a: CHEBI:15346
is_a: CHEBI:61905

[Term]
id: CHEBI:22500
name: aminobutanoyl-CoA
is_a: CHEBI:22954

[Term]
id: CHEBI:24685
name: hydroxybutanoyl-CoA
is_a: CHEBI:22954

[Term]
id: CHEBI:25286
name: methylbutanoyl-CoA
is_a: CHEBI:22954

[Term]
id: CHEBI:61907
name: medium-chain fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any medium-chain fatty acid." []
synonym: "MCFA-coenzyme As" RELATED [ChEBI:]
synonym: "MCFA-CoA" RELATED [ChEBI:]
synonym: "medium-chain fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "medium-chain fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "medium-chain fatty acyl-CoA" EXACT [ChEBI:]
synonym: "medium-chain fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "MCFA-coenzyme A" RELATED [ChEBI:]
synonym: "MCFA-CoAs" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:23608
name: 3,4,4-trimethylhepta-2,5-dienoyl-CoA
def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid." []
synonym: "delta2,5-3,4,4-trimethylpimelyl-CoA" RELATED [UM-BBD:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-CoA" RELATED [ChEBI:]
synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H48N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)(C)C=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEQKKPDRDCEPQL-VEUYLGJJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006
is_a: CHEBI:18100

[Term]
id: CHEBI:28706
name: trans-hex-2-enoyl-CoA
alt_id: CHEBI:10726
alt_id: CHEBI:27076
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-hexenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2E-hexenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-2,3-dehydrohexanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-hex-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2E)-hexenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-2,3-dehydrohexanoyl-CoA" RELATED [ChEBI:]
synonym: "2E-hexenoyl-CoA" RELATED [LIPID MAPS:]
synonym: "(2E)-Hexenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-Hex-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C27H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINXHIBNZUUIMR-IXUYQXAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006
relationship: is_conjugate_acid_of CHEBI:62077

[Term]
id: CHEBI:27537
name: trans-oct-2-enoyl-CoA
alt_id: CHEBI:10732
alt_id: CHEBI:27078
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid." []
synonym: "2E-octenoyl-CoA" RELATED [LIPID MAPS:]
synonym: "trans-2-octenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-oct-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-trans-octenoyl coenzyme A" RELATED [ChEBI:]
synonym: "2E-octenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2E)-octenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "oct-trans-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "oct-2-trans-enoyl-CoA" RELATED [ChEBI:]
synonym: "trans-Oct-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2E)-Octenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C29H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPSDNAXXKWVYIY-NTLMCJQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006
relationship: is_conjugate_acid_of CHEBI:62242

[Term]
id: CHEBI:10723
name: trans-dec-2-enoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid." []
synonym: "(2E)-2-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2E-decenoyl-CoA" RELATED [LIPID MAPS:]
synonym: "trans-Dec-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2E)-Decenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-trans-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-2,3-didehydroacyl-CoA (C10)" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-dec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2E-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGNBGCRQQFMNBM-YJHHLLFWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61406
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:29126
name: trans-dec-3-enoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid." []
synonym: "trans-3-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-trans-decenoyl-CoA" RELATED [ChEBI:]
synonym: "trans-dec-3-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-3-decenoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-dec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-trans-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQGVNMQHZQJNII-ZJZQAHHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:29119
name: (2-trans,4-cis)-deca-2,4-dienoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid." []
synonym: "2-trans-4-cis-decadienoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans-4-cis-decadienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2t,4c)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:]
synonym: "(2-trans,4-cis)-deca-2,4-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASAKYLWSRDQOH-IMVFQKDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:28387
name: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
alt_id: CHEBI:27030
alt_id: CHEBI:10697
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid." []
synonym: "(2t,6c)-dodecadienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(2t,6c)-lauro-2,6-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-trans,6-cis)-dodeca-2,6-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans,cis-2,6-laurodienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans,cis-lauro-2,6-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans,cis-Lauro-2,6-dienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNPQDIKRZDRREL-GQUYLXGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:28002
name: cis,cis-dodeca-3,6-dienoyl-CoA
alt_id: CHEBI:10450
alt_id: CHEBI:23257
def: "A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,cis-dodeca-3,6-dienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis,cis-3,6-dodecadienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis,cis-3,6-Dodecadienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEPSPLQXVPROMK-ASJCJLDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:28562
name: farnesoyl-CoA
alt_id: CHEBI:24015
alt_id: CHEBI:4979
def: "A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3,7,10-trimethyldodeca-2,6,10-trienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3,7,11-trimethyldodeca-2,6,10-trienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3,7,11-trimethyldodeca-2,6,10-trienoyl-CoA" RELATED [ChEBI:]
synonym: "Farnesoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C36H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJFLTPJLELNRAZ-VTINEICCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51006
is_a: CHEBI:18100
is_a: CHEBI:61907

[Term]
id: CHEBI:50570
name: trans-2-octadecenoyl-CoA
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid." []
synonym: "(E)-2-octadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(E)-2-octadecenoyl-CoA" RELATED [ChEBI:]
synonym: "(2E)-Octadecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-octadec-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "(E)-octadec-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "(E)-octadec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "trans-octadec-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C39H68N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBCCUIHOHUKBMK-ZDDAFBBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
is_a: CHEBI:51006

[Term]
id: CHEBI:15521
name: lauroyl-CoA
alt_id: CHEBI:41874
alt_id: CHEBI:14501
alt_id: CHEBI:6392
alt_id: CHEBI:14188
alt_id: CHEBI:25014
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme A, S-dodecanoate" RELATED [ChemIDplus:]
synonym: "Lauroyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "dodecanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C12:0-CoA" RELATED [ChEBI:]
synonym: "Lauroyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Lauroyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "Dodecanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57375
is_a: CHEBI:61907

[Term]
id: CHEBI:27540
name: hexanoyl-CoA
alt_id: CHEBI:43306
alt_id: CHEBI:24575
alt_id: CHEBI:5703
def: "A medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group." []
synonym: "caproyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-hexanoyl-CoA" RELATED [ChEBI:]
synonym: "Hexanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "n-hexanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Coenzyme A, S-hexanoate" RELATED [ChemIDplus:]
synonym: "caproyl-CoA" RELATED [ChEBI:]
synonym: "S-Hexanoyl-coenzym-A" RELATED [ChEBI:]
synonym: "S-hexanoyl-coenzyme-A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexanoyl-CoA" RELATED [ChEBI:]
synonym: "hexanoyl-CoA" EXACT [ChEBI:]
synonym: "Hexanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C27H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEXFMSFODMQEPE-HDRQGHTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907
relationship: is_conjugate_acid_of CHEBI:62620

[Term]
id: CHEBI:37283
name: heptanoyl-CoA
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid." []
synonym: "enanthyl-coenzyme A" RELATED [ChEBI:]
synonym: "enanthyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" RELATED [ChEBI:]
synonym: "heptanoyl-CoA" EXACT [ChEBI:]
synonym: "C7:0-CoA" RELATED [ChEBI:]
synonym: "C28H48N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHVYGJMBUXUTSX-SVHODSNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907

[Term]
id: CHEBI:27770
name: nonanoyl-CoA
alt_id: CHEBI:7617
alt_id: CHEBI:25581
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid." []
synonym: "Coenzyme A, S-nonanoate" RELATED [ChEBI:]
synonym: "Nonanoyl-coa" EXACT [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "CoA S-nonaoate" RELATED [ChEBI:]
synonym: "Nonanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C30H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLDUTYVSAGSKIV-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61907

[Term]
id: CHEBI:15533
name: octanoyl-CoA
alt_id: CHEBI:7724
alt_id: CHEBI:14681
alt_id: CHEBI:41542
alt_id: CHEBI:25651
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid." []
synonym: "octanoylcoenzyme A" RELATED [ChEBI:]
synonym: "octylyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Octanoyl-coa" EXACT [ChemIDplus:]
synonym: "8:0-CoA" RELATED [ChEBI:]
synonym: "capryloyl-CoA" RELATED [ChEBI:]
synonym: "Coenzyme A, S-octanoate" RELATED [ChemIDplus:]
synonym: "octylyl-CoA" RELATED [ChEBI:]
synonym: "capryloyl-coenzyme A" RELATED [ChEBI:]
synonym: "C8:0-CoA" RELATED [ChEBI:]
synonym: "Octanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQMZYOXOBSXMII-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57386
is_a: CHEBI:61907

[Term]
id: CHEBI:28493
name: decanoyl-CoA
alt_id: CHEBI:23575
alt_id: CHEBI:4348
def: "A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid." []
synonym: "Coenzyme A, S-decanoate" RELATED [ChemIDplus:]
synonym: "capryl-coenzyme A" RELATED [ChEBI:]
synonym: "10:0-CoA" RELATED [ChEBI:]
synonym: "C10:0-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Decanoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "capryl-CoA" RELATED [ChEBI:]
synonym: "Decanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNKJPHSEFDPYDB-HSJNEKGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61430
is_a: CHEBI:61907

[Term]
id: CHEBI:29140
name: cis-dec-4-enoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid." []
synonym: "10:1(n-6)-CoA" RELATED [ChEBI:]
synonym: "Z-dec-4-enoyl-CoA" RELATED [ChEBI:]
synonym: "4Z-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis-4-decenoyl-CoA" RELATED [ChEBI:]
synonym: "cis-4-decenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis-dec-4-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C10:1(n-6)-CoA" RELATED [ChEBI:]
synonym: "4Z-decenoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[4-({3-[(2-{[(4Z)-dec-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-dec-4-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTOYQSMKQWCWOX-SGUJYKCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51006
is_a: CHEBI:61907

[Term]
id: CHEBI:61910
name: very long-chain fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any very long-chain fatty acid." []
synonym: "very long-chain acyl-coenzyme A" RELATED [ChEBI:]
synonym: "VLCFA-coenzyme A" RELATED [ChEBI:]
synonym: "very long-chain fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "VLCFA-CoAs" RELATED [ChEBI:]
synonym: "VLCFA-CoA" RELATED [ChEBI:]
synonym: "very long-chain acyl-CoA" RELATED [ChEBI:]
synonym: "VLCFA-coenzyme As" RELATED [ChEBI:]
synonym: "very long-chain fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "VLCA-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:27979
name: all-cis-eicosa-8,11,14-trienoyl-CoA
alt_id: CHEBI:2300
alt_id: CHEBI:20806
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-eicosa-8,11,14-trienoic acid." []
synonym: "8Z,11Z,14Z-eicosatrienoyl-CoA" RELATED [LIPID MAPS:]
synonym: "(8Z,11Z,14Z)-eicosatrienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "all-cis-icosa-8,11,14-trienoyl-CoA" RELATED [ChEBI:]
synonym: "all-cis-eicosa-8,11,14-trienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "all-cis-icosa-8,11,14-trienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "CoA[20:3(8Z,11Z,14Z)]" RELATED [LIPID MAPS:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "8Z,11Z,14Z-icosatrienoyl-CoA" RELATED [ChEBI:]
synonym: "8,11,14-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(8Z,11Z,14Z)-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "8,11,14-Eicosatrienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C41H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJWJALRUNNZIBB-DDQUOPDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61910
is_a: CHEBI:51006

[Term]
id: CHEBI:52974
name: tetracosanoyl-CoA
def: "A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid." []
synonym: "Lignoceroyl-coa" RELATED [ChemIDplus:]
synonym: "Tetracosanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "tetracosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Lignoceroyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "C24:0-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lignoceroyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24:0-CoA" RELATED [ChEBI:]
synonym: "C45H82N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOYMQYZWIUKGGY-JBKAVQFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61910

[Term]
id: CHEBI:52966
name: hexacosanoyl-CoA
def: "A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.." []
synonym: "hexacosanoyl-CoA (N-C26:0CoA)" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26:0-CoA" RELATED [ChEBI:]
synonym: "C26:0-coenzyme A" RELATED [ChEBI:]
synonym: "hexacosanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cerotoyl-CoA" RELATED [ChEBI:]
synonym: "cerotoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C47H86N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHLYYFPJDVYWQH-CPIGOPAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61910

[Term]
id: CHEBI:52975
name: trans-2-hexacosenoyl-CoA
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid." []
synonym: "trans-hexacos-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-hexacos-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "(2E)-hexacos-2-enoyl-coenzyme A" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-hexacos-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "(E)-hexacos-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "(E)-2-hexacosenoyl-CoA" RELATED [ChEBI:]
synonym: "trans-2-hexacosenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C47H84N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGUUXBBWTGIIGE-KESUDTCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51006
is_a: CHEBI:61910

[Term]
id: CHEBI:61912
name: branched-chain fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any branched-chain fatty acid." []
synonym: "branched-chain fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "branched-chain fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "branched-chain fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "branched-chain FA-CoA" RELATED [ChEBI:]
synonym: "branched-chain FA-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:18100
name: multi-methyl-branched fatty acyl-CoA
alt_id: CHEBI:14625
alt_id: CHEBI:7019
alt_id: CHEBI:25428
def: "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any multi-methyl-branched fatty acid." []
synonym: "multi-methyl-branched fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "multi-methyl-branched fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "multi-methyl-branched fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "multi-methyl-branched acyl-CoA" RELATED [UniProt:]
synonym: "Multi-methyl-branched acyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C23H37N7O17P3SR(C2H4)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:61912

[Term]
id: CHEBI:15538
name: phytanoyl-CoA
alt_id: CHEBI:26113
alt_id: CHEBI:14835
alt_id: CHEBI:8190
def: "The S-phytanoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRJQGHHZMSOUEN-ZJGVPSKGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57391
is_a: CHEBI:18100

[Term]
id: CHEBI:25271
name: methyl-branched fatty acyl-CoA
def: "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any methyl-branched fatty acid." []
synonym: "methyl-FA-CoA" RELATED [ChEBI:]
synonym: "methyl-FA-coenzyme A" RELATED [ChEBI:]
synonym: "methyl-substituted fatty acyl-CoA" RELATED [ChEBI:]
synonym: "methyl-fatty acyl-CoA" RELATED [ChEBI:]
synonym: "methyl-branched fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "methyl-substituted fatty acyl-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:61912

[Term]
id: CHEBI:15450
name: (2R)-2-methylacyl-CoA
alt_id: CHEBI:18542
alt_id: CHEBI:10858
alt_id: CHEBI:182
synonym: "(2R)-2-methylacyl-CoAs" RELATED [ChEBI:]
synonym: "(2R)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57313
is_a: CHEBI:25271

[Term]
id: CHEBI:15451
name: (2S)-2-methylacyl-CoA
alt_id: CHEBI:18544
alt_id: CHEBI:185
alt_id: CHEBI:10864
synonym: "(2S)-2-methylacyl-CoAs" RELATED [ChEBI:]
synonym: "(2S)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57314
is_a: CHEBI:25271

[Term]
id: CHEBI:51006
name: unsaturated fatty acyl-CoA
alt_id: CHEBI:23589
alt_id: CHEBI:61913
alt_id: CHEBI:23917
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any unsaturated fatty acid." []
synonym: "dehydroacyl-CoAs" RELATED [ChEBI:]
synonym: "dehydroacyl-CoA" RELATED [ChEBI:]
synonym: "unsaturated acyl-CoA" RELATED [ChEBI:]
synonym: "unsaturated FA-CoA" RELATED [ChEBI:]
synonym: "unsaturated fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "unsaturated fatty acyl-CoAs" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:52831
name: Delta(11)-fatty acyl-CoA
alt_id: CHEBI:50974
alt_id: CHEBI:52777
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any Delta(11)-fatty acid." []
synonym: "11,12-didehydroacyl-CoA" RELATED [ChEBI:]
synonym: "11,12-didehydroacyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(11)-acyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(11)-acyl-CoA" RELATED [ChEBI:]
synonym: "Delta(11)-acyl-CoA" RELATED [ChEBI:]
synonym: "C33H55N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58903
is_a: CHEBI:51006

[Term]
id: CHEBI:15460
name: trans-tetradec-11-enoyl-CoA
alt_id: CHEBI:273
alt_id: CHEBI:10946
alt_id: CHEBI:18625
def: "A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(11E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-XNKJMYHLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52831
relationship: is_conjugate_acid_of CHEBI:57322

[Term]
id: CHEBI:52832
name: Delta(12)-fatty acyl-CoA
alt_id: CHEBI:50975
alt_id: CHEBI:52779
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any Delta(12)-fatty acid." []
synonym: "12,13-didehydroacyl-CoA" RELATED [ChEBI:]
synonym: "Delta(12)-acyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(12)-fatty acyl-CoA" EXACT [UniProt:]
synonym: "12,13-didehydroacyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(12)-acyl-CoA" RELATED [ChEBI:]
synonym: "Delta(12)-acyl-CoA" RELATED [ChEBI:]
synonym: "C34H57N7O17P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58904
is_a: CHEBI:51006

[Term]
id: CHEBI:15534
name: oleoyl-CoA
alt_id: CHEBI:14685
alt_id: CHEBI:25668
alt_id: CHEBI:7743
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid." []
synonym: "Oleoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "(9Z)-octadec-9-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-oleoyl-CoA" RELATED [ChEBI:]
synonym: "cis-Delta(9)-octadecenoyl-CoA" RELATED [ChEBI:]
synonym: "S-[(9Z)-octadec-9-enoyl]-CoA" RELATED [ChEBI:]
synonym: "cis-9-octadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-[(9Z)-octadec-9-enoyl]-coenzyme A" RELATED [ChEBI:]
synonym: "S-Oleoylcoenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-9-octadecenoyl-CoA" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-enoyl-CoA" RELATED [ChEBI:]
synonym: "cis-Delta(9)-octadecenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Oleoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C39H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDUHQPOXLUAVEE-BPMMELMSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57387
is_a: CHEBI:51006

[Term]
id: CHEBI:51985
name: alpha-linolenoyl-CoA
def: "An uunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid." []
synonym: "cis,cis-linoleoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis,cis-linoleoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,cis-9,12-octadecadienoyl-CoA" RELATED [ChEBI:]
synonym: "cis-Delta(9,12)-octadecadienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis-Delta(9,12)-octadecadienoyl-CoA" RELATED [ChEBI:]
synonym: "alpha-linolenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis,cis-9,12-octadecadienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMKFKBGZHNJNEX-PQBHNYBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51006

[Term]
id: CHEBI:15508
name: gamma-linolenoyl-CoA
alt_id: CHEBI:24198
alt_id: CHEBI:10574
alt_id: CHEBI:12405
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid." []
synonym: "(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA" RELATED [ChEBI:]
synonym: "(Z,Z,Z)-6,9,12-octadecatrienoyl-CoA" RELATED [ChEBI:]
synonym: "GLA-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z,Z)-6,9,12-octadecatrienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A" RELATED [ChEBI:]
synonym: "gamma-linolenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "6-cis,9-cis,12-cis-octadecatrienoyl-CoA" RELATED [ChEBI:]
synonym: "gamolenoyl-CoA" RELATED [ChEBI:]
synonym: "gamma-Linolenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C39H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57363
is_a: CHEBI:51006

[Term]
id: CHEBI:15514
name: arachidonoyl-CoA
alt_id: CHEBI:13854
alt_id: CHEBI:13853
alt_id: CHEBI:2800
alt_id: CHEBI:22613
alt_id: CHEBI:22611
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid." []
synonym: "C20:4-CoA" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "all-cis-5,8,11,14-eicosatetraenoyl-CoA" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA" RELATED [ChEBI:]
synonym: "arachidonyl-coenzyme A" RELATED [ChEBI:]
synonym: "all-cis-5,8,11,14-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "arachidonoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Arachidonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Arachidonoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C41H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDEPVTUUCBFJIW-YQVDHACTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57368
is_a: CHEBI:51006

[Term]
id: CHEBI:15469
name: alk-2-enoyl-CoA
alt_id: CHEBI:11418
alt_id: CHEBI:874
alt_id: CHEBI:53024
alt_id: CHEBI:19308
def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any alpha,beta-unsaturated fatty acid." []
synonym: "Dehydroacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dehydroacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "alk-2-enoyl-CoAs" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(alk-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-didehydroacyl-CoA" RELATED [ChEBI:]
synonym: "2,3-dehydroacyl-CoAs" RELATED [ChEBI:]
synonym: "C24H37N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C24H39N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60015
is_a: CHEBI:51006

[Term]
id: CHEBI:11614
name: 2-methylbut-2-enoyl-coenzyme A
def: "An alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylbut-2-enoic acid." []
synonym: "2-methylcrotonyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-methylcrotonoyl-CoA" RELATED [ChEBI:]
synonym: "Methylcrotonyl-coa" RELATED [ChemIDplus:]
synonym: "2-methylcrotonyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylcrotonoyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-methylcrotonoyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-methylcrotonoyl-CoA" RELATED [ChEBI:]
synonym: "2-methylbut-2-enol-coenzyme A" RELATED [ChEBI:]
synonym: "C26H42N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57260
is_a: CHEBI:15469

[Term]
id: CHEBI:22961
name: butenoyl-CoA
synonym: "butenoyl-CoAs" RELATED [ChEBI:]
is_a: CHEBI:15469

[Term]
id: CHEBI:25287
name: methylbutenoyl-CoA
is_a: CHEBI:22961

[Term]
id: CHEBI:25293
name: methylcrotonoyl-CoA
is_a: CHEBI:25287

[Term]
id: CHEBI:15543
name: vinylacetyl-CoA
alt_id: CHEBI:27294
alt_id: CHEBI:9991
alt_id: CHEBI:15311
def: "The S-vinylacetyl derivative of coenzyme A." []
synonym: "but-3-enoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Butenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Vinylacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UATIGEHITDTAGF-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57396
is_a: CHEBI:22961

[Term]
id: CHEBI:36926
name: but-2-enoyl-CoA
alt_id: CHEBI:11531
alt_id: CHEBI:13921
def: "A butenoyl-CoA that has formula C25H40N7O17P3S." []
synonym: "S-But-2-enoylcoenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "But-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Butenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58669
is_a: CHEBI:22961

[Term]
id: CHEBI:15478
name: 2-methylcrotonoyl-CoA
alt_id: CHEBI:1204
alt_id: CHEBI:1199
alt_id: CHEBI:10949
alt_id: CHEBI:11619
alt_id: CHEBI:19691
alt_id: CHEBI:19697
def: "A 2-enoyl-CoA that has formula C26H42N7O17P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylcrotanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-2-Methylbut-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Tiglyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Tigloyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(E)-2-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57337
is_a: CHEBI:19573

[Term]
id: CHEBI:15473
name: crotonoyl-CoA
alt_id: CHEBI:41612
alt_id: CHEBI:14032
alt_id: CHEBI:23408
alt_id: CHEBI:3928
alt_id: CHEBI:14031
def: "The (E)-isomer of but-2-enoyl-CoA." []
synonym: "(E)-but-2-enoyl-CoA" RELATED [ChEBI:]
synonym: "trans-butyr-2-enoyl-CoA" RELATED [UM-BBD:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-But-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Crotonoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Crotonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-PAXLJYGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36926
relationship: is_conjugate_acid_of CHEBI:57332

[Term]
id: CHEBI:27962
name: pent-2-enoyl-CoA
alt_id: CHEBI:25870
alt_id: CHEBI:7970
def: "An alk-2-enoyl-CoA that has formula C26H42N7O17P3S." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pent-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pent-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJSFKOVNQYGUGN-ZMHDXICWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15469

[Term]
id: CHEBI:50998
name: trans-2,3-didehydroacyl-CoA
alt_id: CHEBI:10704
alt_id: CHEBI:10706
alt_id: CHEBI:27043
alt_id: CHEBI:27042
alt_id: CHEBI:12862
alt_id: CHEBI:27046
alt_id: CHEBI:12857
alt_id: CHEBI:10709
alt_id: CHEBI:12859
synonym: "trans-2,3-didehydroacyl-CoA" EXACT [ChEBI:]
synonym: "trans-2-enoyl-CoAs" RELATED [ChEBI:]
synonym: "trans-2,3-Dehydroacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-Didehydroacyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "trans-2,3-Didehydroacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24H37N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58856
is_a: CHEBI:15469

[Term]
id: CHEBI:20012
name: 3-enoyl-CoA
def: "Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group containing a C=C double bond beta to the thioester linkage." []
synonym: "3-enoyl-CoAs" RELATED [ChEBI:]
is_a: CHEBI:51006

[Term]
id: CHEBI:27773
name: cis-3-enoyl-CoA
alt_id: CHEBI:10475
alt_id: CHEBI:23291
def: "A 3-enoyl-CoA in which the beta C=C double bond has cis stereochemistry." []
synonym: "cis-3-Enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:20012

[Term]
id: CHEBI:27700
name: trans-3-enoyl-CoA
alt_id: CHEBI:10712
alt_id: CHEBI:27054
def: "A 3-enoyl-CoA in which the beta C=C double bond has trans stereochemistry." []
synonym: "trans-3-Enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C25H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58521
is_a: CHEBI:20012

[Term]
id: CHEBI:15528
name: itaconyl-CoA
alt_id: CHEBI:24934
alt_id: CHEBI:14485
alt_id: CHEBI:6075
def: "The S-itaconyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Itaconyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20012
relationship: is_conjugate_acid_of CHEBI:57381

[Term]
id: CHEBI:19573
name: 2-enoyl-CoA
is_a: CHEBI:51006

[Term]
id: CHEBI:27803
name: cis-2-enoyl-CoA
alt_id: CHEBI:10468
alt_id: CHEBI:23283
is_a: CHEBI:19573

[Term]
id: CHEBI:15523
name: geranoyl-CoA
alt_id: CHEBI:24222
alt_id: CHEBI:14298
alt_id: CHEBI:5330
def: "The S-geranoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Geranoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWLPCGPDGSQPGT-WJGFBNMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27803
relationship: is_conjugate_acid_of CHEBI:57377

[Term]
id: CHEBI:15480
name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
alt_id: CHEBI:1432
alt_id: CHEBI:19935
alt_id: CHEBI:11729
alt_id: CHEBI:11728
def: "A 2-enoyl-CoA that has formula C32H50N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C32H50N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C32H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVEJAKPMABGOEE-JQQGIELXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19573
relationship: is_conjugate_acid_of CHEBI:57339

[Term]
id: CHEBI:15513
name: acryloyl-CoA
alt_id: CHEBI:26301
alt_id: CHEBI:13722
alt_id: CHEBI:8488
def: "The S-acryloyl derivative of coenzyme A." []
synonym: "Acryloyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Acryloyl-coa" EXACT [ChEBI:]
synonym: "Coenzyme A, S-2-propenoate" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylyl-coa" RELATED [ChemIDplus:]
synonym: "Acryloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Propenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Acrylyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C24H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POODSGUMUCVRTR-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57367
is_a: CHEBI:19573

[Term]
id: CHEBI:15540
name: sinapoyl-CoA
alt_id: CHEBI:9155
alt_id: CHEBI:26686
alt_id: CHEBI:15087
def: "The S-sinapoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA" RELATED [ChEBI:]
synonym: "Sinapoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19573
relationship: is_conjugate_acid_of CHEBI:57393

[Term]
id: CHEBI:27989
name: cis-dodec-3-enoyl-CoA
alt_id: CHEBI:11752
alt_id: CHEBI:19987
alt_id: CHEBI:1680
def: "An unsaturated fatty acyl-CoA that has formula C33H56N7O17P3S." []
synonym: "(3Z)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-cis-Dodecenoyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "(3Z)-Dodec-3-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-cis-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEMIVMKTVGRFTD-REDSNERGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58543
is_a: CHEBI:51006

[Term]
id: CHEBI:15471
name: trans-dodec-2-enoyl-CoA
alt_id: CHEBI:19790
alt_id: CHEBI:1287
alt_id: CHEBI:11489
def: "An acyl-CoA having trans-dodec-2-enoyl as the S-acyl group." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(2E)-Dodec-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-trans-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57330
is_a: CHEBI:51006

[Term]
id: CHEBI:15464
name: (E,E)-piperonyl-CoA
alt_id: CHEBI:10958
alt_id: CHEBI:281
alt_id: CHEBI:18632
def: "An unsaturated fatty acyl-CoA that has formula C33H44N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-Piperoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(E,E)-piperoyl-CoA" RELATED [ChEBI:]
synonym: "C33H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEVZCNXLEOONCV-TZKXQVKESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57325
is_a: CHEBI:51006

[Term]
id: CHEBI:15530
name: linoleoyl-CoA
alt_id: CHEBI:14516
alt_id: CHEBI:6480
alt_id: CHEBI:25049
def: "The S-linoleoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Linoleoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(9Z,12Z)-Octadecadienoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C39H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECLLIMZHNYFCK-RRNJGNTNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57383
is_a: CHEBI:51006

[Term]
id: CHEBI:17157
name: trans,trans-2,3,4,5-tetradehydroacyl-CoA
alt_id: CHEBI:10699
alt_id: CHEBI:12853
alt_id: CHEBI:27034
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoAs" RELATED [ChEBI:]
synonym: "trans,trans-2,3,4,5-Tetradehydroacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA" EXACT [UniProt:]
synonym: "C26H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58036
is_a: CHEBI:51006

[Term]
id: CHEBI:62408
name: trans,trans-octa-2,4-dienoyl-CoA
def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-octa-2,4-dienoyl as the S-acyl component." []
synonym: "(2E,4E)-octa-2,4-dienoyl-CoA" RELATED [ChEBI:]
synonym: "(E,E)-octa-2,4-dienoyl-CoA" RELATED [ChEBI:]
synonym: "trans-Delta(2),trans-Delta(4)-octadienoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-octa-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOQIPZYVEOMJGX-FPWOLYQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17157
relationship: is_conjugate_acid_of CHEBI:62243

[Term]
id: CHEBI:62409
name: trans,trans-deca-2,4-dienoyl-CoA
def: "A trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-deca-2,4-dienoyl as the S-acyl component." []
synonym: "(E,E)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E)-deca-2,4-dienoyl-CoA" RELATED [ChEBI:]
synonym: "trans-Delta(2),trans-Delta(4)-decadienoyl-CoA" RELATED [ChEBI:]
synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASAKYLWSRDQOH-PPQZQFPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17157
relationship: is_conjugate_acid_of CHEBI:62244

[Term]
id: CHEBI:61955
name: aza fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any aza fatty acid." []
synonym: "aza-fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "aza-fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "aza-fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "aza-FA-CoAs" RELATED [ChEBI:]
synonym: "aza-FA-CoA" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:62096
name: alkynic fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any alkynic fatty acid." []
synonym: "alkynic-FA-CoA" RELATED [ChEBI:]
synonym: "alkynic-FA-CoAs" RELATED [ChEBI:]
synonym: "alkynic fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "acetylenic fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "acetylenic fatty acyl-coenzyme A" RELATED [ChEBI:]
synonym: "acetylenic fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "acetylenic fatty acyl-CoA" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:53151
name: 9-octadecynoyl-CoA
def: "An alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid." []
synonym: "octadec-9-ynoyl-coenzyme A" RELATED [ChEBI:]
synonym: "octadec-9-ynoyl-CoA" RELATED [ChEBI:]
synonym: "9-octadecynoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Delta(9)-octadecynoyl-CoA" RELATED [ChEBI:]
synonym: "Delta(9)-octadecynoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNLVYCRSYQYJOT-LFZQUHGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62096

[Term]
id: CHEBI:62105
name: amino fatty acyl-CoA
def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any amino fatty acid." []
synonym: "amino fatty acyl-coenzyme As" RELATED [ChEBI:]
synonym: "amino FA-CoAs" RELATED [ChEBI:]
synonym: "amino fatty acyl-CoAs" RELATED [ChEBI:]
synonym: "amino FA-CoA" RELATED [ChEBI:]
synonym: "amino fatty acyl-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:37554

[Term]
id: CHEBI:35748
name: fatty acid ester
alt_id: CHEBI:35747
alt_id: CHEBI:27315
synonym: "fatty acid esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:18059

[Term]
id: CHEBI:35912
name: methyl (Z)-dec-2-ene-4,6,8-triynoate
alt_id: CHEBI:18812
alt_id: CHEBI:451
is_a: CHEBI:35914
is_a: CHEBI:35748

[Term]
id: CHEBI:27542
name: methyl oleate
alt_id: CHEBI:25666
alt_id: CHEBI:7742
is_a: CHEBI:35748

[Term]
id: CHEBI:35914
name: methyl dec-2-ene-4,6,8-triynoate
is_a: CHEBI:35748

[Term]
id: CHEBI:4366
name: dehydromatricaria ester
is_a: CHEBI:35914

[Term]
id: CHEBI:28707
name: ethyl (R)-3-hydroxybutanoate
alt_id: CHEBI:4889
alt_id: CHEBI:23985
def: "A fatty acid ester that has formula C6H12O3." []
synonym: "ethyl (3R)-3-hydroxybutanoate" RELATED [ChEBI:]
synonym: "Ethyl (R)-3-hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMSUIQOIVADKIM-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748

[Term]
id: CHEBI:22748
name: benzyl 2-methyl-3-hydroxybutanoate
is_a: CHEBI:35748

[Term]
id: CHEBI:16239
name: benzyl (2R,3S)-3-hydroxy-2-methylbutanoate
alt_id: CHEBI:22739
alt_id: CHEBI:3050
alt_id: CHEBI:13886
def: "A benzyl 2-methyl-3-hydroxybutanoate that has formula C12H16O3." []
synonym: "benzyl (2R,3S)-3-hydroxy-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate" RELATED [KEGG COMPOUND:]
synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDARBCCMTDKLBW-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22748

[Term]
id: CHEBI:28769
name: benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
alt_id: CHEBI:3051
alt_id: CHEBI:22740
is_a: CHEBI:22748

[Term]
id: CHEBI:18119
name: ethyl 3-oxohexanoate
alt_id: CHEBI:14227
alt_id: CHEBI:23988
alt_id: CHEBI:4894
def: "A fatty acid ester that has formula C8H14O3." []
synonym: "ethyl 3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl 3-oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "Ethyl butyrylacetate" RELATED [KEGG COMPOUND:]
synonym: "C8H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748

[Term]
id: CHEBI:28444
name: methyl 2-diazo-2-acetamidohexanoate
alt_id: CHEBI:6850
alt_id: CHEBI:25245
is_a: CHEBI:35748

[Term]
id: CHEBI:23997
name: ethyl 3-hydroxyhexanoate
is_a: CHEBI:35748

[Term]
id: CHEBI:16641
name: ethyl (R)-3-hydroxyhexanoate
alt_id: CHEBI:4890
alt_id: CHEBI:14225
alt_id: CHEBI:23986
def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." []
synonym: "ethyl (3R)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl (R)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:]
synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYRIITRHDCNUHV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23997

[Term]
id: CHEBI:16036
name: ethyl (S)-3-hydroxyhexanoate
alt_id: CHEBI:23987
alt_id: CHEBI:14226
alt_id: CHEBI:4891
def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." []
synonym: "ethyl (3S)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl (S)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:]
synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYRIITRHDCNUHV-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23997

[Term]
id: CHEBI:28366
name: phorbol 13-decanoate 12-tiglate
alt_id: CHEBI:8118
alt_id: CHEBI:26016
def: "A phorbol ester that has formula C35H52O8." []
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phorbol caprate, tiglate" RELATED [ChemIDplus:]
synonym: "Phorbol 12-tiglate 13-decanoate" RELATED [KEGG COMPOUND:]
synonym: "C35H52O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\\C)=C\\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWYNFKKVBDGBLL-KFWZAFQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748
is_a: CHEBI:37532

[Term]
id: CHEBI:15581
name: methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
alt_id: CHEBI:25244
alt_id: CHEBI:6848
alt_id: CHEBI:14592
def: "A fatty acid ester that has formula C17H28O3." []
synonym: "methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:]
synonym: "C17H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPVQJXZBSGXTGJ-TZDLBHCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748

[Term]
id: CHEBI:17598
name: phorbol 12,13-dibutanoate
alt_id: CHEBI:8117
alt_id: CHEBI:8120
alt_id: CHEBI:26015
alt_id: CHEBI:14789
def: "A phorbol ester that has formula C28H40O8." []
synonym: "PDBu" RELATED [ChEBI:]
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phorbol 12,13-dibutyrate" RELATED [ChemIDplus:]
synonym: "Phorbol-12,13-dibutyrate" RELATED [KEGG COMPOUND:]
synonym: "Phorbol 12,13-dibutanoate" EXACT [KEGG COMPOUND:]
synonym: "C28H40O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQJRUJTZSGYBEZ-YVQNUNKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748
is_a: CHEBI:37532

[Term]
id: CHEBI:17727
name: phorbol 13-butanoate
alt_id: CHEBI:26017
alt_id: CHEBI:8119
alt_id: CHEBI:14790
def: "A phorbol ester that has formula C24H34O7." []
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phorbol 13-butanoate" EXACT [KEGG COMPOUND:]
synonym: "C24H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZXHDWWEDNRATG-JUDMOCROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748
is_a: CHEBI:37532

[Term]
id: CHEBI:40303
name: lovastatin
alt_id: CHEBI:6544
alt_id: CHEBI:40299
def: "A delta-lactone that has formula C24H36O5." []
synonym: "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate" RELATED [ChemIDplus:]
synonym: "Mevinolin" RELATED [ChemIDplus:]
synonym: "Lovastatin" EXACT [KEGG COMPOUND:]
synonym: "Mevacor" RELATED BRAND_NAME [ChemIDplus:]
synonym: "6alpha-methylcompactin" RELATED [ChemIDplus:]
synonym: "ML-530B" RELATED [KEGG DRUG:]
synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone" RELATED [ChemIDplus:]
synonym: "MK-803" RELATED [KEGG DRUG:]
synonym: "LOVASTATIN" EXACT [PDBeChem:]
synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18946
is_a: CHEBI:35748

[Term]
id: CHEBI:9150
name: simvastatin
alt_id: CHEBI:45577
def: "A fatty acid ester comprising a dihydroxyheptanoic acid unit condensed into a lactone; a partially reduced naphthalene structure; and a 2,2-dimethylbutyric acyl substituent at C17. It is used as a cholesterol-lowering and anti-cardiovascular disease drug." []
synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MK-733" RELATED [KEGG DRUG:]
synonym: "Simvastatin" EXACT [KEGG DRUG:]
synonym: "Simvastatina" RELATED [ChemIDplus:]
synonym: "Simvastatine" RELATED [ChemIDplus:]
synonym: "simvastatin" RELATED INN [DrugBank:]
synonym: "Simvastatinum" RELATED [ChemIDplus:]
synonym: "2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one" RELATED [ChemIDplus:]
synonym: "Zocor" RELATED [ChemIDplus:]
synonym: "C25H38O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18946
is_a: CHEBI:35748

[Term]
id: CHEBI:38726
name: methyl 3-hydroxybut-2-enoate
def: "A fatty acid ester that has formula C5H8O3." []
synonym: "methyl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C=C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHVOJYDALVUWPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35748

[Term]
id: CHEBI:38725
name: mevinphos
def: "A dialkyl phosphate that has formula C7H13O6P." []
synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" RELATED [ChemIDplus:]
synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" RELATED [ChemIDplus:]
synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:]
synonym: "Phosdrin" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" RELATED [ChemIDplus:]
synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" RELATED [ChemIDplus:]
synonym: "C7H13O6P" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)C=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEPDYQSQVLXLEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648
is_a: CHEBI:25708

[Term]
id: CHEBI:26576
name: ricinoleate ester
is_a: CHEBI:35748

[Term]
id: CHEBI:42070
name: \{(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yloxy]tetrahydrofuran-2-yl\}methyl nonanoate
is_a: CHEBI:47030
is_a: CHEBI:46942
is_a: CHEBI:47019
is_a: CHEBI:35748

[Term]
id: CHEBI:46279
name: (3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate
is_a: CHEBI:35748
is_a: CHEBI:47023

[Term]
id: CHEBI:40494
name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy\}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate
is_a: CHEBI:39433
is_a: CHEBI:35748

[Term]
id: CHEBI:40482
name: (1S,3R,7S,8S,8aR)-8-\{2-[(2S,4R)-4-hydroxy-1-\{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl\}-6-oxopiperidin-2-yl]ethyl\}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
is_a: CHEBI:25477
is_a: CHEBI:48589
is_a: CHEBI:35748

[Term]
id: CHEBI:50898
name: enanthate ester
synonym: "heptanoate esters" RELATED [ChEBI:]
synonym: "heptanoate ester" RELATED [ChEBI:]
synonym: "enanthate esters" RELATED [ChEBI:]
synonym: "enanthate ester" EXACT [ChEBI:]
is_a: CHEBI:35748

[Term]
id: CHEBI:59238
name: cyclic fatty acid
is_a: CHEBI:35366

[Term]
id: CHEBI:35744
name: carbocyclic fatty acid
def: "Any fatty acid containing a ring composed of carbon atoms." []
synonym: "carbocyclic fatty acids" RELATED [ChEBI:]
is_a: CHEBI:59238

[Term]
id: CHEBI:23497
name: cyclopentenyl fatty acid
def: "A carbocyclic, unsaturated fatty acid containing a cyclopentene ring at any point in the carbon chain." []
synonym: "cyclopentenyl fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35744
is_a: CHEBI:27208

[Term]
id: CHEBI:27939
name: chaulmoogric acid
alt_id: CHEBI:3582
alt_id: CHEBI:23088
def: "A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position." []
synonym: "Chaulmoogrylsaeure" RELATED [ChEBI:]
synonym: "(S)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChemIDplus:]
synonym: "2-Cyclopentene-1-tridecanoic acid" RELATED [ChemIDplus:]
synonym: "acido chaulmogrico" RELATED [ChEBI:]
synonym: "Chaulmoograsaeure" RELATED [ChEBI:]
synonym: "13-cyclopent-2-en-1-yltridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydnocarpylacetic acid" RELATED [ChEBI:]
synonym: "13-(Cyclopent-2-enyl)tridecanoic acid" RELATED [ChemIDplus:]
synonym: "acide chaulmoogrique" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCCCCCC1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMVQWNRDPAAMJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413
is_a: CHEBI:23497

[Term]
id: CHEBI:61389
name: (R)-chaulmoogric acid
def: "The (R)-enantiomer of chaulmoogric acid." []
synonym: "13-[(R)-cyclopent-2-enyl]-tridecanoic acid" RELATED [ChEBI:]
synonym: "(R)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChEBI:]
synonym: "13-(R)-Cyclopent-2-enyl-tridecansaeure" RELATED [ChEBI:]
synonym: "acido (R)-chaulmogrico" RELATED [ChEBI:]
synonym: "13-(R)-cyclopent-2-enyl-tridecanoic acid" RELATED [ChEBI:]
synonym: "(+)-Chaulmoograsauere" RELATED [ChEBI:]
synonym: "13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide (R)-chaulmoogrique" RELATED [ChEBI:]
synonym: "13-[(R)-Cyclopent-2-enyl]-tridecansauere" RELATED [ChEBI:]
synonym: "(R)-13-(cyclopent-2-en-1-yl)tridecanoic acid" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMVQWNRDPAAMJB-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27939

[Term]
id: CHEBI:61391
name: (S)-chaulmoogric acid
def: "The (S)-enantiomer of chaulmoogric acid." []
synonym: "13-[(S)-cyclopent-2-enyl]-tridecanoic acid" RELATED [ChEBI:]
synonym: "(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid" RELATED [ChEBI:]
synonym: "(S)-2-Cyclopentene-1-tridecanoic acid" RELATED [ChEBI:]
synonym: "13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-(S)-cyclopent-2-enyl-tridecanoic acid" RELATED [ChEBI:]
synonym: "acido (S)-chaulmogrico" RELATED [ChEBI:]
synonym: "(-)-Chaulmoograsauere" RELATED [ChEBI:]
synonym: "13-[(S)-Cyclopent-2-enyl]-tridecansauere" RELATED [ChEBI:]
synonym: "acide (S)-chaulmoogrique" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMVQWNRDPAAMJB-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27939

[Term]
id: CHEBI:26117
name: phytodienoic acid
synonym: "phytodienoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:23497

[Term]
id: CHEBI:61671
name: hydnocarpic acid
def: "A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position." []
synonym: "2-cyclopentene-1-undecanoic acid" RELATED [LIPID MAPS:]
synonym: "11-cyclopent-2-enyl-undecanoic acid" RELATED [ChEBI:]
synonym: "11-cyclopent-2-en-1-ylundecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydnocarpsaeure" RELATED [ChEBI:]
synonym: "11-(2-Cyclopenten-1-yl)undecanoic acid" RELATED [LIPID MAPS:]
synonym: "11-(cyclopent-2-enyl)hendecanoic acid" RELATED [LIPID MAPS:]
synonym: "11-Cyclopent-2-enyl-undecansaeure" RELATED [ChEBI:]
synonym: "11-Cp 11:0" RELATED [ChEBI:]
synonym: "hydnocarpic acids" RELATED [ChEBI:]
synonym: "C16H28O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCCC1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRELFLQJDOTNLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23497
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:61675
name: (R)-hydnocarpic acid
def: "An optically active form of hydnocarpic acid having (R)-configuration." []
synonym: "(R)-11-(cyclopent-2-enyl)hendecanoic acid" RELATED [ChEBI:]
synonym: "11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-cyclopentene-1-undecanoic acid" RELATED [ChEBI:]
synonym: "11-(2-Cyclopenten-1-yl)undecanoic acid" RELATED [ChemIDplus:]
synonym: "11-((R)-Cyclopent-2-enyl)-undecansaeure" RELATED [ChEBI:]
synonym: "C16H28O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRELFLQJDOTNLJ-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61671

[Term]
id: CHEBI:61673
name: 13-cyclopent-2-en-1-yltridec-6-enoic acid
def: "A cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13." []
synonym: "13-(2-cyclopentenyl)-6-tridecenoic acid" RELATED [LIPID MAPS:]
synonym: "gorlic acids" RELATED [ChEBI:]
synonym: "2-cyclopentene-1-tridecenoic acid" RELATED [LIPID MAPS:]
synonym: "13-cyclopent-2-en-1-yltridec-6-enoic acids" RELATED [ChEBI:]
synonym: "13-Cyclopent-2-enyl-tridec-6-ensaeuren" RELATED [ChEBI:]
synonym: "13-(2-cyclopenten-1-yl)tridecenoic acid" RELATED [LIPID MAPS:]
synonym: "13-cyclopent-2-en-1-yltridec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XADKGDBMULSEAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23497
is_a: CHEBI:15904
is_a: CHEBI:26208

[Term]
id: CHEBI:61676
name: gorlic acid
def: "A 13-cyclopent-2-en-1-yltridec-6-enoic acid having R-configuration and a cis-double bond at position 6." []
synonym: "(6Z)-13-[(1R)-cyclopent-2-en-1-yl]tridec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gorlisaeure" RELATED [ChEBI:]
synonym: "13R-(2-cyclopenten-1-yl)-6Z-tridecenoic acid" RELATED [LIPID MAPS:]
synonym: "13-(1R)-Cp 6c-13:1" RELATED [ChEBI:]
synonym: "13R-Cyclopent-2-enyl-tridec-cis-6-ensaeure" RELATED [ChEBI:]
synonym: "13-Cp 6c-13:1" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC\\C=C/CCCCCC[C@@H]1CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XADKGDBMULSEAC-MMTGSJLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61673

[Term]
id: CHEBI:23501
name: cyclopropenyl fatty acid
def: "Any fatty acid containing a three-membered carbocyclic unit which includes a double bond." []
synonym: "CPE-FAs" RELATED [ChEBI:]
synonym: "CPE-FA" RELATED [ChEBI:]
synonym: "cyclopropene fatty acids" RELATED [ChEBI:]
synonym: "cyclopropenoid fatty acids" RELATED [ChEBI:]
synonym: "CPFAs" RELATED [ChEBI:]
synonym: "Cp-FA" RELATED [ChEBI:]
synonym: "cyclopropenyl fatty acids" RELATED [ChEBI:]
synonym: "cyclopropene fatty acid" RELATED [ChEBI:]
synonym: "CPFA" RELATED [ChEBI:]
synonym: "Cp-FAs" RELATED [ChEBI:]
is_a: CHEBI:35744
is_a: CHEBI:51455
is_a: CHEBI:27208

[Term]
id: CHEBI:26757
name: sterculynic acid
def: "A long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group." []
synonym: "2-(8-nonynyl)-1-cyclopropene-1-heptanoic acid" RELATED [ChEBI:]
synonym: "9,10-methylene-octadec-9-en-17-ynoic acid" RELATED [ChEBI:]
synonym: "7-(2-non-8-yn-1-ylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-Mt 9c17a-18:2" RELATED [ChEBI:]
synonym: "8,9-methyleneoctadec-8-en-17-ynoic acid" RELATED [ChEBI:]
synonym: "C19H30O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUWBJXSLCSBCIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23501
is_a: CHEBI:25380
is_a: CHEBI:26208
is_a: CHEBI:15904

[Term]
id: CHEBI:9261
name: sterculic acid
def: "A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group." []
synonym: "2-octyl-1-cyclopropene-1-octanoic acid" RELATED [ChemIDplus:]
synonym: "Sterculia-Saeure" RELATED [ChEBI:]
synonym: "Sterculinsaeure" RELATED [ChEBI:]
synonym: "Sterculic acid" EXACT [KEGG COMPOUND:]
synonym: "8-(2-Octyl-cycloprop-1-enyl)-octansaeure" RELATED [ChEBI:]
synonym: "9,10-Mt 9c-18:1" RELATED [ChEBI:]
synonym: "9,10-methylene-9-octadecenoic acid" RELATED [LIPID MAPS:]
synonym: "omega-(2-n-octylcycloprop-1-enyl)octanoic acid" RELATED [LIPID MAPS:]
synonym: "sterculinic acid" RELATED [ChEBI:]
synonym: "8-(2-octylcycloprop-1-en-1-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC1=C(CCCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQRKPYLNZGDCFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23501
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:6673
name: malvalic acid
def: "A long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent." []
synonym: "8,9-methylene-8Z-heptadecenoic acid" RELATED [LIPID MAPS:]
synonym: "7-(2-octylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,9-Methylen-8-heptadecensaeure" RELATED [ChEBI:]
synonym: "Malvalsaeure" RELATED [ChEBI:]
synonym: "Malvalic acid" EXACT [KEGG COMPOUND:]
synonym: "2-octyl-1-cyclopropene-1-heptanoic acid" RELATED [ChemIDplus:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC1=C(CCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPSSZFFAYWBIPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23501
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:32499
name: amineptine
def: "A carbocyclic fatty acid that has formula C22H27NO2." []
synonym: "Amineptin" RELATED [ChemIDplus:]
synonym: "amineptinum" RELATED INN [ChemIDplus:]
synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amineptino" RELATED INN [ChemIDplus:]
synonym: "amineptine" RELATED INN [ChemIDplus:]
synonym: "C22H27NO2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONNOFKFOZAJDHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642
is_a: CHEBI:32863
is_a: CHEBI:35744

[Term]
id: CHEBI:15560
name: (15Z)-12-oxophyto-10,15-dienoic acid
alt_id: CHEBI:148
alt_id: CHEBI:19142
alt_id: CHEBI:19141
alt_id: CHEBI:10825
def: "An omega-3 fatty acid that has formula C18H28O3." []
synonym: "(15Z)-12-Oxophyto-10,15-dienoate" RELATED [KEGG COMPOUND:]
synonym: "12-oxophytodienoic acid" RELATED [ChemIDplus:]
synonym: "12-OPDA" RELATED [KEGG COMPOUND:]
synonym: "8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid" RELATED [ChemIDplus:]
synonym: "OPDA" RELATED [ChEBI:]
synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid" RELATED [ChemIDplus:]
synonym: "(15Z)-12-Oxophyto-10,15-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "9(S),13(S)-12-Oxo-PDA" RELATED [KEGG COMPOUND:]
synonym: "12-Oxo-10,15(Z)-phytodienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(15Z)-12-oxophyto-10,15-dienoic acid" EXACT [UniProt:]
synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-JMTMCXQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27208
is_a: CHEBI:35744
is_a: CHEBI:25754
is_a: CHEBI:25681
relationship: is_conjugate_acid_of CHEBI:57411

[Term]
id: CHEBI:34005
name: (9R,13R)-12-oxophytodienoic acid
def: "The (9R,13R)-diastereomer of 12-oxophytodienoic acid." []
synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-GTOOTHNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25681
is_a: CHEBI:25754
is_a: CHEBI:35744
is_a: CHEBI:27208
relationship: is_conjugate_acid_of CHEBI:59427

[Term]
id: CHEBI:49265
name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoic acid
def: "A carbocyclic fatty acid that has formula C18H30O3." []
synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZXZFDKIRZBJEP-GTOOTHNYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15720
is_a: CHEBI:35744

[Term]
id: CHEBI:8504
name: prostanoic acid
def: "A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7." []
synonym: "Prostanoic acid" EXACT [KEGG COMPOUND:]
synonym: "prostan-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H38O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGJJROVFWIXTPA-OALUTQOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26607
is_a: CHEBI:27283
is_a: CHEBI:35744

[Term]
id: CHEBI:26333
name: prostaglandin
def: "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid." []
synonym: "prostaglandins" EXACT IUPAC_NAME [IUPAC:]
synonym: "prostaglandins" RELATED [ChEBI:]
synonym: "prostaglandin" EXACT [ChEBI:]
is_a: CHEBI:26347

[Term]
id: CHEBI:26334
name: prostaglandins A
synonym: "PGA" RELATED [ChEBI:]
synonym: "[*][C@@H]1[C@@H]([*])C=CC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15545
name: prostaglandin A1
alt_id: CHEBI:10821
alt_id: CHEBI:26314
alt_id: CHEBI:143
def: "A prostaglandins A that has formula C20H32O4." []
synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGA1" RELATED [ChEBI:]
synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid" RELATED [UniProt:]
synonym: "Prostaglandin A1" EXACT [KEGG COMPOUND:]
synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "PGA1" RELATED [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57398
is_a: CHEBI:26334

[Term]
id: CHEBI:27820
name: prostaglandin A2
alt_id: CHEBI:8505
alt_id: CHEBI:26315
def: "A prostaglandins A that has formula C20H30O4." []
synonym: "(+)-Prostaglandin A(sup 2)" RELATED [ChemIDplus:]
synonym: "(15S)-PGA2" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-cis-PGA2" RELATED [ChemIDplus:]
synonym: "(15S)-Prostaglandin A2" RELATED [ChemIDplus:]
synonym: "Prostaglandin A2" EXACT [KEGG COMPOUND:]
synonym: "PGA2" RELATED [KEGG COMPOUND:]
synonym: "Medullin" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYHXHCUNDDAEOZ-FOSBLDSVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26334

[Term]
id: CHEBI:26335
name: prostaglandins B
synonym: "PGB" RELATED [ChEBI:]
synonym: "[*]C1=C([*])CCC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:27624
name: prostaglandin B1
alt_id: CHEBI:26316
alt_id: CHEBI:8506
def: "A prostaglandins B that has formula C20H32O4." []
synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGB1" RELATED [ChemIDplus:]
synonym: "Prostaglandin B1" EXACT [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C1=C(CCCCCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26335

[Term]
id: CHEBI:28099
name: prostaglandin B2
alt_id: CHEBI:8507
alt_id: CHEBI:26317
def: "A prostaglandins B that has formula C20H30O4." []
synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prostaglandin B2" EXACT [KEGG COMPOUND:]
synonym: "PGB2" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C1=C(C\\C=C/CCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRFXRIUZNKLRHM-HKVRTXJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26335

[Term]
id: CHEBI:26336
name: prostaglandins C
synonym: "PGC" RELATED [ChEBI:]
synonym: "[*][C@H]1C(=O)CC=C1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15546
name: prostaglandin C1
alt_id: CHEBI:10822
alt_id: CHEBI:26318
alt_id: CHEBI:144
def: "A prostaglandins C that has formula C20H32O4." []
synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGC1" RELATED [ChEBI:]
synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" RELATED [UniProt:]
synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin C1" EXACT [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUIBPGHAXSCVRF-QHFGJBOXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57399
is_a: CHEBI:26336

[Term]
id: CHEBI:27555
name: prostaglandin C2
alt_id: CHEBI:8508
alt_id: CHEBI:26319
def: "A prostaglandins C that has formula C20H30O4." []
synonym: "Prostaglandin C2" EXACT [KEGG COMPOUND:]
synonym: "PGC2" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMBOTAQMTNMTBD-KLASNZEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26336

[Term]
id: CHEBI:26337
name: prostaglandins D
synonym: "PGD" RELATED [ChEBI:]
synonym: "O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:27696
name: prostaglandin D1
alt_id: CHEBI:26320
alt_id: CHEBI:8510
def: "A prostaglandins D that has formula C20H34O5." []
synonym: "5-Hydroxy-2-(3-hydroxy-1-octenyl)-3-oxocyclopentaneheptanoic acid" RELATED [ChemIDplus:]
synonym: "PGD1" RELATED [ChemIDplus:]
synonym: "(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prostaglandin D1" EXACT [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIMMACURCPXICP-PNQRDDRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26337

[Term]
id: CHEBI:15555
name: prostaglandin D2
alt_id: CHEBI:26321
alt_id: CHEBI:10916
alt_id: CHEBI:246
def: "A prostaglandins D that has formula C20H32O5." []
synonym: "11-Dehydroprostaglandin F2-alpha" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGD2" RELATED [ChEBI:]
synonym: "(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin D2" EXACT [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57406
is_a: CHEBI:26337

[Term]
id: CHEBI:27485
name: prostaglandin J2
alt_id: CHEBI:8521
alt_id: CHEBI:26332
def: "A prostaglandins J that has formula C20H30O4." []
synonym: "9-Deoxy-delta-9-prostaglandin D2" RELATED [ChemIDplus:]
synonym: "9-Deoxy-delta-9-pgd2" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prostaglandin J2" EXACT [KEGG COMPOUND:]
synonym: "PGJ2" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQOQENZZLBSFKO-POPPZSFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26346

[Term]
id: CHEBI:34159
name: 15-deoxy-Delta(12,14)-prostaglandin J2
def: "A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions." []
synonym: "15-Deoxy-delta-12,14-prostaglandin J2" RELATED [KEGG COMPOUND:]
synonym: "(5Z,12E,14Z)-11-hydroxyprosta-5,9,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Deoxy-delta-12,14-PGJ2" RELATED [KEGG COMPOUND:]
synonym: "15-Deoxy-PGJ2" RELATED [KEGG COMPOUND:]
synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C1\\[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHRUMKCAEVRUBK-WKELIDJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26346

[Term]
id: CHEBI:28130
name: 13,14-dihydro-Delta(12)-prostaglandin J2
alt_id: CHEBI:23604
alt_id: CHEBI:10537
def: "An oxo carboxylic acid that has formula C20H30O4." []
synonym: "9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:]
synonym: "Dddd-PGD2" RELATED [ChemIDplus:]
synonym: "delta-12-PGJ2" RELATED [LIPID MAPS:]
synonym: "9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:]
synonym: "delta(12)-PGJ2" RELATED [ChemIDplus:]
synonym: "9-Deoxy-delta(9,12)-13,14-dihydro PGD2" RELATED [ChemIDplus:]
synonym: "(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-12-PGJ2" RELATED [KEGG COMPOUND:]
synonym: "delta-12-Prostaglandin J2" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXFWOHFPFBNEJ-GJGHEGAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754

[Term]
id: CHEBI:15557
name: 15-dehydro-prostaglandin D2
alt_id: CHEBI:249
alt_id: CHEBI:18592
alt_id: CHEBI:10919
def: "The 15-dehydro derivative of prostaglandin D2." []
synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-deoxy-15-oxo-prostaglandin D2" RELATED [ChEBI:]
synonym: "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEQAHADLFLAPQL-RBIQQSKKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57408
is_a: CHEBI:26337

[Term]
id: CHEBI:34939
name: prostaglandin D3
def: "A prostaglandins D that has formula C20H30O5." []
synonym: "(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prostaglandin D3" EXACT [KEGG COMPOUND:]
synonym: "PGD3" RELATED [ChemIDplus:]
synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26337

[Term]
id: CHEBI:26338
name: prostaglandins E
synonym: "PGE" RELATED [ChEBI:]
synonym: "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15551
name: prostaglandin E2
alt_id: CHEBI:4625
alt_id: CHEBI:10911
alt_id: CHEBI:8512
alt_id: CHEBI:114125
alt_id: CHEBI:10910
alt_id: CHEBI:26323
def: "Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins." []
synonym: "(15S)-prostaglandin E2" RELATED [ChemIDplus:]
synonym: "dinoprostonum" RELATED INN [ChemIDplus:]
synonym: "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propess" RELATED BRAND_NAME [DrugBank:]
synonym: "dinoprostone" RELATED INN [KEGG DRUG:]
synonym: "PGE2" RELATED [ChemIDplus:]
synonym: "(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:]
synonym: "Dinoproston" RELATED [ChemIDplus:]
synonym: "dinoprostona" RELATED INN [ChemIDplus:]
synonym: "Prostin E2" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Prepidil" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin E2" EXACT [KEGG COMPOUND:]
synonym: "Dinoprostone" RELATED [KEGG COMPOUND:]
synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid" RELATED [ChEMBL:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:606564
is_a: CHEBI:26338

[Term]
id: CHEBI:15547
name: 15-dehydro-prostaglandin E2
alt_id: CHEBI:247
alt_id: CHEBI:10908
alt_id: CHEBI:18588
alt_id: CHEBI:243
alt_id: CHEBI:10917
def: "A prostaglandins E that has formula C20H30O5." []
synonym: "15-Ketoprostaglandin E2" RELATED [ChemIDplus:]
synonym: "15-deoxy-15-oxo-prostaglandin E2" RELATED [ChEBI:]
synonym: "15-Keto-PGE2" RELATED [LIPID MAPS:]
synonym: "15-Oxo-PGE2" RELATED [ChemIDplus:]
synonym: "15-Keto-prostaglandin E2" RELATED [ChemIDplus:]
synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate" RELATED [KEGG COMPOUND:]
synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57400
is_a: CHEBI:26338

[Term]
id: CHEBI:15550
name: 13,14-dihydro-15-oxo-prostaglandin E2
alt_id: CHEBI:10909
alt_id: CHEBI:244
def: "The 13,14-dihydro derivative of 15-oxo-prostaglandin E2." []
synonym: "13,14-Dihydro-15-keto-PGE2" RELATED [ChemIDplus:]
synonym: "15-Keto-13,14-dihydroprostaglandin E2" RELATED [ChemIDplus:]
synonym: "13,14-Dihydro-15-ketoprostaglandin E2" RELATED [ChemIDplus:]
synonym: "PGEM" RELATED [ChemIDplus:]
synonym: "KH(2)PGE(2)" RELATED [ChemIDplus:]
synonym: "15-Keto-13,14-dihydro-PGE2" RELATED [ChemIDplus:]
synonym: "13,14-dihydro-15-keto-PGE2" RELATED [LIPID MAPS:]
synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate" RELATED [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57402
is_a: CHEBI:26338

[Term]
id: CHEBI:28031
name: prostaglandin E3
alt_id: CHEBI:26324
alt_id: CHEBI:8513
def: "A prostaglandins E that has formula C20H30O5." []
synonym: "(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGE3" RELATED [ChemIDplus:]
synonym: "9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid" RELATED [LIPID MAPS:]
synonym: "(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" RELATED [ChemIDplus:]
synonym: "Prostaglandin E3" EXACT [KEGG COMPOUND:]
synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26338

[Term]
id: CHEBI:15544
name: prostaglandin E1
alt_id: CHEBI:142
alt_id: CHEBI:10820
alt_id: CHEBI:26322
def: "A prostaglandins E that has formula C20H34O5." []
synonym: "Prostin VR" RELATED BRAND_NAME [DrugBank:]
synonym: "11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid" RELATED [ChemIDplus:]
synonym: "alprostadil" RELATED INN [WHO MedNet:]
synonym: "PGE-1" RELATED [ChemIDplus:]
synonym: "(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid" RELATED [ChemIDplus:]
synonym: "alprostadil" RELATED INN [KEGG DRUG:]
synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Muse" RELATED BRAND_NAME [DrugBank:]
synonym: "alprostadilum" RELATED INN [ChemIDplus:]
synonym: "Befar" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Edex" RELATED BRAND_NAME [DrugBank:]
synonym: "Caverject" RELATED BRAND_NAME [DrugBank:]
synonym: "PGE1" RELATED [ChEBI:]
synonym: "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin E1" EXACT [KEGG COMPOUND:]
synonym: "Alprostadil" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26338
relationship: is_conjugate_acid_of CHEBI:57397

[Term]
id: CHEBI:28269
name: 6-oxo-prostaglandin E1
alt_id: CHEBI:2204
alt_id: CHEBI:20735
def: "A prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position." []
synonym: "6-Ketoprostaglandin E1" RELATED [ChemIDplus:]
synonym: "6-Oxoprostaglandin E1" RELATED [ChemIDplus:]
synonym: "6-Oxo-PGE1" RELATED [ChemIDplus:]
synonym: "(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Keto-prostaglandin E1" RELATED [KEGG COMPOUND:]
synonym: "6-Keto-PGE1" RELATED [KEGG COMPOUND:]
synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26338

[Term]
id: CHEBI:15548
name: 15-dehydro-prostaglandin E1
alt_id: CHEBI:145
alt_id: CHEBI:10823
def: "A prostaglandins E that has formula C20H32O5." []
synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:]
synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" RELATED [UniProt:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57401
is_a: CHEBI:26338

[Term]
id: CHEBI:26340
name: prostaglandins F
synonym: "PGF" RELATED [ChEBI:]
synonym: "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:36066
name: prostaglandins Falpha
synonym: "O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26340

[Term]
id: CHEBI:15553
name: prostaglandin F2alpha
alt_id: CHEBI:8516
alt_id: CHEBI:10913
alt_id: CHEBI:26327
def: "A prostaglandins Falpha that has formula C20H34O5." []
synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-Prostaglandin F2-alpha" RELATED [ChemIDplus:]
synonym: "l-PGF2-alpha" RELATED [ChemIDplus:]
synonym: "PGF2alpha" RELATED [ChEBI:]
synonym: "9a,11a-PGF2" RELATED [KEGG COMPOUND:]
synonym: "Amoglandin" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin F2a" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(+)-Prostaglandin F2a" RELATED [KEGG COMPOUND:]
synonym: "Enzaprost" RELATED [KEGG COMPOUND:]
synonym: "Enzaprost F" RELATED [KEGG COMPOUND:]
synonym: "PGF2a" RELATED [KEGG COMPOUND:]
synonym: "Protamodin" RELATED [KEGG COMPOUND:]
synonym: "Dinoprost" RELATED [KEGG COMPOUND:]
synonym: "Prostin F 2 alpha" RELATED [KEGG COMPOUND:]
synonym: "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:]
synonym: "Panacelan" RELATED [KEGG COMPOUND:]
synonym: "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Cyclosin" RELATED [KEGG COMPOUND:]
synonym: "U 14583" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066
relationship: is_conjugate_acid_of CHEBI:57404

[Term]
id: CHEBI:27595
name: 11-epi-prostaglandin F2alpha
alt_id: CHEBI:730
alt_id: CHEBI:19125
def: "The prostaglandin F that is the 11-epimer of prostaglandin F2alpha." []
synonym: "(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta-PGF2alpha" RELATED [LIPID MAPS:]
synonym: "11-epi-Prostaglandin F2a" RELATED [KEGG COMPOUND:]
synonym: "11-epi-Prostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "11-epi-PGF2alpha" RELATED [KEGG COMPOUND:]
synonym: "11-epi-PGF2a" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-ZWAKLXPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26340

[Term]
id: CHEBI:28442
name: 15-oxo-prostaglandin F2alpha
alt_id: CHEBI:19154
alt_id: CHEBI:760
def: "A prostaglandin Falpha that is prostaglandin F2alpha bearing a keto substituent at the 15-position." []
synonym: "(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Ketoprostaglandin F2alpha" RELATED [ChemIDplus:]
synonym: "15-Keto-prostaglandin F2alpha" RELATED [KEGG COMPOUND:]
synonym: "15-Keto-PGF2alpha" RELATED [KEGG COMPOUND:]
synonym: "15-Keto-PGF2a" RELATED [KEGG COMPOUND:]
synonym: "15-Keto-prostaglandin F2a" RELATED [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066

[Term]
id: CHEBI:34505
name: 8-epi-prostaglandin F2alpha
def: "A prostanoid that is prostaglandin F2alpha having inverted stereochemistry at the 8-position." []
synonym: "8-Epiprostaglandin F2alpha" RELATED [ChemIDplus:]
synonym: "8-epi-PGF2alpha" RELATED [ChemIDplus:]
synonym: "9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Isoprostaglandin F2alpha" RELATED [KEGG COMPOUND:]
synonym: "8-Isoprostane" RELATED [KEGG COMPOUND:]
synonym: "8-Epi-prostaglandin F2alpha" EXACT [ChemIDplus:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-NAPLMKITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26347

[Term]
id: CHEBI:34230
name: 2,3-dinor-8-epi-prostaglandin F2alpha
def: "A prostaglandin F2alpha that has formula C18H30O5." []
synonym: "(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dinor-8-iso prostaglandin F2alpha" RELATED [KEGG COMPOUND:]
synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dinor-8-iso PGF2alpha" RELATED [KEGG COMPOUND:]
synonym: "C18H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDKLJIUIJUVJNR-JSEKUSAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15553
is_a: CHEBI:26347

[Term]
id: CHEBI:53081
name: prostaglandin F2alpha 1-ethanolamide
def: "An N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine." []
synonym: "N-(9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine" RELATED [LIPID MAPS:]
synonym: "PGF2alpha-EA" RELATED [LIPID MAPS:]
synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "prostamide F2alpha" RELATED [UniProt:]
synonym: "C22H39NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCVCLIRZZCGEMU-WLOFLUCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52640
is_a: CHEBI:36066

[Term]
id: CHEBI:3403
name: carboprost
def: "Prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." []
synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:]
synonym: "Carboprost" EXACT [KEGG COMPOUND:]
synonym: "15(S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:]
synonym: "15(S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:]
synonym: "carboprostum" RELATED INN [ChemIDplus:]
synonym: "carboprost" RELATED INN [ChemIDplus:]
synonym: "(15S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:]
synonym: "C21H36O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLJKPYFALUEJCK-WJDSMEDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:59205

[Term]
id: CHEBI:36075
name: prostaglandin F3alpha
alt_id: CHEBI:26328
alt_id: CHEBI:8518
def: "A prostaglandins Falpha that has formula C20H32O5." []
synonym: "(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGF3alpha" RELATED [ChemIDplus:]
synonym: "Prostaglandin F3alpha" EXACT [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066

[Term]
id: CHEBI:28852
name: prostaglandin F1alpha
alt_id: CHEBI:26325
alt_id: CHEBI:8515
synonym: "PGF 1-alpha" RELATED [ChemIDplus:]
synonym: "Prostaglandin f1-alpha" RELATED [ChemIDplus:]
synonym: "Prostaglandin F1" RELATED [ChemIDplus:]
synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxyprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin F1alpha" EXACT [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066

[Term]
id: CHEBI:28158
name: 6-oxo-prostaglandin F1alpha
alt_id: CHEBI:2205
alt_id: CHEBI:20736
def: "A prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position." []
synonym: "6-Oxoprostaglandin F1alpha" RELATED [ChemIDplus:]
synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Ketoprostaglandin F1alpha" RELATED [ChemIDplus:]
synonym: "6-Oxo-PGF1alpha" RELATED [ChemIDplus:]
synonym: "6-Keto-prostaglandin F1a" RELATED [KEGG COMPOUND:]
synonym: "6-Keto-PGF1alpha" RELATED [KEGG COMPOUND:]
synonym: "6-Keto-PGF1a" RELATED [KEGG COMPOUND:]
synonym: "6-Keto-prostaglandin F1alpha" RELATED [KEGG COMPOUND:]
synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066

[Term]
id: CHEBI:34229
name: 2,3-dinor-8-epi-prostaglandin F1alpha
def: "A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position." []
synonym: "2,3-Dinor-8-iso PGF1alpha" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dinor-8-iso prostaglandin F1alpha" RELATED [KEGG COMPOUND:]
synonym: "5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHHYJZGDOMKLEE-RLDLTEIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26347

[Term]
id: CHEBI:746859
name: travoprost
def: "The isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid." []
synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate" RELATED [ChEBI:]
synonym: "Travoprost" EXACT [ChEMBL:]
synonym: "C26H35F3O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)COc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKPLKVHSHYCHOC-AHTXBMBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066
is_a: CHEBI:37143
is_a: CHEBI:33308

[Term]
id: CHEBI:60782
name: travoprost free acid
def: "Prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea." []
synonym: "travoprost acid" RELATED [ChEBI:]
synonym: "(+)-fluprostenol" RELATED [ChEBI:]
synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-16-m-trifluorophenoxy tetranor PGF2alpha" RELATED [ChEBI:]
synonym: "(+)-16-m-trifluoromethylphenoxy-tetranor-PGF2alpha" RELATED [ChEBI:]
synonym: "9-beta-(+)-fluprostenol" RELATED [ChEBI:]
synonym: "C23H29F3O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COc1cccc(c1)C(F)(F)F)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWSWYXNVCBLWNZ-QIZQQNKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36066
is_a: CHEBI:37143
is_a: CHEBI:35868

[Term]
id: CHEBI:36067
name: prostaglandins Fbeta
synonym: "O[C@@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26340

[Term]
id: CHEBI:28922
name: prostaglandin F2beta
alt_id: CHEBI:8517
alt_id: CHEBI:26326
def: "A prostaglandins Fbeta that has formula C20H34O5." []
synonym: "Prostaglandin F2-beta" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGF2beta" RELATED [LIPID MAPS:]
synonym: "Prostaglandin F2beta" EXACT [KEGG COMPOUND:]
synonym: "5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin F2b" RELATED [KEGG COMPOUND:]
synonym: "9beta,11alpha-PGF2a" RELATED [KEGG COMPOUND:]
synonym: "PGF2b" RELATED [KEGG COMPOUND:]
synonym: "PGF2beta" RELATED [KEGG COMPOUND:]
synonym: "Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-" RELATED [KEGG COMPOUND:]
synonym: "9beta,11alpha-PGF2alpha" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-JZFBHDEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36067

[Term]
id: CHEBI:26343
name: prostaglandins G
synonym: "PGG" RELATED [ChEBI:]
synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:27647
name: prostaglandin G2
alt_id: CHEBI:44869
alt_id: CHEBI:8519
alt_id: CHEBI:26329
def: "A prostaglandins G that has formula C20H32O6." []
synonym: "(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prostaglandin G2" EXACT [KEGG COMPOUND:]
synonym: "PGG2" RELATED [KEGG COMPOUND:]
synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26343

[Term]
id: CHEBI:26344
name: prostaglandins H
synonym: "PGH" RELATED [ChEBI:]
synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15554
name: prostaglandin H2
alt_id: CHEBI:10914
alt_id: CHEBI:26330
alt_id: CHEBI:14909
alt_id: CHEBI:8520
def: "A prostaglandins H that has formula C20H32O5." []
synonym: "PGH2" RELATED [ChEBI:]
synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:]
synonym: "9,11-Epoxymethano-pgh2" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin H2" EXACT [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57405
is_a: CHEBI:61121
is_a: CHEBI:26344

[Term]
id: CHEBI:53082
name: prostaglandin H2 1-ethanolamide
def: "An N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine." []
synonym: "prostamide H2" RELATED [UniProt:]
synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z)-N-(2-hydroxyethyl)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H37NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOUQZQORWGWEFM-WLOFLUCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52640
is_a: CHEBI:26344

[Term]
id: CHEBI:26345
name: prostaglandins I
synonym: "PGI" RELATED [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15552
name: prostaglandin I2
alt_id: CHEBI:10912
alt_id: CHEBI:245
alt_id: CHEBI:26331
def: "A prostaglandins I that has formula C20H32O5." []
synonym: "(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGX" RELATED [ChemIDplus:]
synonym: "Vasocyclin" RELATED [ChemIDplus:]
synonym: "PGI2" RELATED [ChEBI:]
synonym: "prostaglandin X" RELATED [ChemIDplus:]
synonym: "Flolan" RELATED [ChemIDplus:]
synonym: "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "PGI2" RELATED [KEGG COMPOUND:]
synonym: "Prostacyclin" RELATED [KEGG COMPOUND:]
synonym: "Epoprostenol" RELATED [KEGG COMPOUND:]
synonym: "Prostaglandin I2" EXACT [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57403
is_a: CHEBI:26345

[Term]
id: CHEBI:15556
name: 15-dehydro-prostaglandin I2
alt_id: CHEBI:18591
alt_id: CHEBI:248
alt_id: CHEBI:10918
def: "A prostaglandins I that has formula C20H30O5." []
synonym: "15-Ketoprostaglandin I2" RELATED [ChemIDplus:]
synonym: "15-keto PGI2" RELATED [ChEBI:]
synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Keto-pgi2" RELATED [ChemIDplus:]
synonym: "15-deoxy-15-oxo-prostaglandin I2" RELATED [ChEBI:]
synonym: "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLHGWBUIYKBPM-ABXKVQRYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57407
is_a: CHEBI:26345

[Term]
id: CHEBI:26346
name: prostaglandins J
synonym: "PGJ" RELATED [ChEBI:]
synonym: "[*][C@H]1C=CC(=O)[C@@H]1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:61456
name: 11,12-methyleneoctadecanoic acid
def: "A C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane." []
synonym: "10-(2-hexylcyclopropyl)decanoic acids" RELATED [ChEBI:]
synonym: "11,12-methyleneoctadecanoic acids" RELATED [ChEBI:]
synonym: "10-(2-hexylcyclopropyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide methylene-11,12-octadecanoique" RELATED [ChEBI:]
synonym: "11,12-Methylenoctadecansaeure" RELATED [ChEBI:]
synonym: "C19H36O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC1CC1CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJKRDVKGCQRKBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35744
is_a: CHEBI:26607
is_a: CHEBI:15904

[Term]
id: CHEBI:34811
name: lactobacillic acid
def: "An 11,12-methyleneoctadecanoic acid having (11R,12S)-configuration." []
synonym: "phytomonic acid" RELATED [ChemIDplus:]
synonym: "(1R,2S)-1-(9'-carboxynon-1'-yl)-2-hexylcyclopropane" RELATED [ChEBI:]
synonym: "(R,S)-11,12-methyleneoctadecanoic acid" RELATED [ChEBI:]
synonym: "Phytomonsaeure" RELATED [ChEBI:]
synonym: "(1R,2S)-2-hexylcyclopropanedecanoic acid" RELATED [ChEBI:]
synonym: "11,12-Mt 18:0" RELATED [ChEBI:]
synonym: "10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11R,12S)-lactobacillic acid" RELATED [ChEBI:]
synonym: "11R,12S-Methylene-octadecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "acide-methylene-11R,12S-octadecanoique" RELATED [ChEBI:]
synonym: "Lactobacillsaeure" RELATED [ChEBI:]
synonym: "C19:0 cyclov8c" RELATED [ChEBI:]
synonym: "C19H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJKRDVKGCQRKBI-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61456

[Term]
id: CHEBI:48847
name: heterocyclic fatty acid
def: "Any fatty acid containing a ring composed of atoms including at least one heteroatom." []
synonym: "heterocyclic fatty acids" RELATED [ChEBI:]
synonym: "heterocyclic fatty acid" EXACT [ChEBI:]
is_a: CHEBI:59238
is_a: CHEBI:5686

[Term]
id: CHEBI:34491
name: 8-(5-hexylfuran-2-yl)octanoic acid
def: "A heterocyclic fatty acid that has formula C18H30O3." []
synonym: "(9Z,11Z)-9,12-epoxyoctadeca-9,11-dienoic acid" RELATED [ChEBI:]
synonym: "8-(5-hexylfuran-2-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(5-Hexyl-furan-2-yl)-octanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCc1ccc(CCCCCCCC(O)=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZNVIDWMWMWUCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:48847

[Term]
id: CHEBI:61498
name: epoxy fatty acid
def: "A heterocyclic fatty acid containing an epoxide ring as part of its structure." []
synonym: "epoxy-FAs" RELATED [ChEBI:]
synonym: "fatty acid epoxide" RELATED [ChEBI:]
synonym: "fatty acid epoxides" RELATED [ChEBI:]
synonym: "epoxy fatty acids" RELATED [ChEBI:]
synonym: "epoxy-FA" RELATED [ChEBI:]
is_a: CHEBI:23931
is_a: CHEBI:48847

[Term]
id: CHEBI:38299
name: vernolic acid
def: "A monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group." []
synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vernolsaeuren" RELATED [ChEBI:]
synonym: "cis-12,13-epoxy-9-octadecenoic acid" RELATED [ChEBI:]
synonym: "12,13-epoxy-cis-9-octadecenoic acid" RELATED [ChEBI:]
synonym: "12,13-cis-epoxyoctadecenoic acid" RELATED [ChEBI:]
synonym: "12(13)-EpOME" RELATED [LIPID MAPS:]
synonym: "vernolic acids" RELATED [ChEBI:]
synonym: "Vernolsaeure" RELATED [ChEBI:]
synonym: "acide vernolique" RELATED [ChEBI:]
synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acids" RELATED [ChEBI:]
synonym: "(9Z)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:]
synonym: "12,13-epoxy-9(Z)-octadecenoic acid" RELATED [ChEBI:]
synonym: "12,13-monoepoxy-cis-9-octadecenoic acid" RELATED [ChEBI:]
synonym: "cis-12,13-ep, 9c-18:1" RELATED [ChEBI:]
synonym: "C18H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61498
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:27706
name: (+)-vernolic acid
alt_id: CHEBI:9964
alt_id: CHEBI:27282
def: "An optically active form of vernolic acid having (12S,13R)-configuration." []
synonym: "cis-12S,13R,-ep, 9c-18:1" RELATED [ChEBI:]
synonym: "(9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-leukotoxin B" RELATED [ChEBI:]
synonym: "(+)-Vernolsaeure" RELATED [ChEBI:]
synonym: "cis-12-Epoxyoctadeca-cis-9-enoic acid" RELATED [ChemIDplus:]
synonym: "Vernolic acid (+)-form" RELATED [ChemIDplus:]
synonym: "12S,13R-EpOME" RELATED [LIPID MAPS:]
synonym: "(+)-12(S),13(R)-vernolic acid" RELATED [ChEBI:]
synonym: "cis-12,13-Epoxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Vernolic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-GJGKEFFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38299
is_a: CHEBI:61121

[Term]
id: CHEBI:38300
name: (-)-vernolic acid
def: "An optically active form of vernolic acid having (12R,13S)-configuration." []
synonym: "(-)-leukotoxin B" RELATED [ChEBI:]
synonym: "cis-12S,13R,-ep, 9c-18:1" RELATED [ChEBI:]
synonym: "(9Z)-(12R,13S)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-12(R),13(S)-vernolic acid" RELATED [ChEBI:]
synonym: "12,13-epoxylinoleic acid" RELATED [ChEBI:]
synonym: "(-)-Vernolsaeure" RELATED [ChEBI:]
synonym: "C18H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-BEBBCNLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38299

[Term]
id: CHEBI:15651
name: leukotriene A4
alt_id: CHEBI:10937
alt_id: CHEBI:25023
alt_id: CHEBI:14503
alt_id: CHEBI:6420
def: "A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-eicosa-7,9,11,14-tetraenoic acid." []
synonym: "5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-" RELATED [ChemIDplus:]
synonym: "5S,6S-leukotriene A4" RELATED [ChEBI:]
synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5(S)-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "Leukotriene A4" EXACT [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "LTA4" RELATED [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25029
relationship: is_conjugate_acid_of CHEBI:57463
is_a: CHEBI:61121
is_a: CHEBI:61498
is_a: CHEBI:26208

[Term]
id: CHEBI:28367
name: 4,5-leukotriene A4
alt_id: CHEBI:1748
alt_id: CHEBI:20275
def: "A leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group." []
synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "4R,5R-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "4R,5R-ep 7t9t11c14c-C20:4" RELATED [ChEBI:]
synonym: "4R,5R-ep 7t9t11c14c-20:4" RELATED [ChEBI:]
synonym: "3-{(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-LTA4" RELATED [LIPID MAPS:]
synonym: "(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-Leukotriene A4" EXACT [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANXVUHHMAOYZPG-BOCYDZBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25029
is_a: CHEBI:61498
is_a: CHEBI:26208

[Term]
id: CHEBI:15653
name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid
alt_id: CHEBI:262
alt_id: CHEBI:18616
def: "A long-chain polyunsaturated fatty acid consisting of octadecanoic acid having double bonds at positions 9, 11 and 15 and an epoxy ring linking positions 12 and 13." []
synonym: "12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12,13(S)-EOT" RELATED [KEGG COMPOUND:]
synonym: "(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H28O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZBZORUZOSCZRN-YWHLHSFDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36438
is_a: CHEBI:61498
is_a: CHEBI:26208
is_a: CHEBI:15904

[Term]
id: CHEBI:15631
name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyeicosa-5,9,14-trienoic acid
alt_id: CHEBI:252
alt_id: CHEBI:18597
alt_id: CHEBI:10923
def: "A C20 polyunsaturated hydroxy fatty acid consisting of 8-hydroxyeicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position." []
synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" EXACT [ChEBI:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [ChEBI:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [UniProt:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57449
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:24654
is_a: CHEBI:61498

[Term]
id: CHEBI:15580
name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
alt_id: CHEBI:180
alt_id: CHEBI:18541
alt_id: CHEBI:10856
def: "A C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid." []
synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [ChEBI:]
synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [UniProt:]
synonym: "C16H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZRJNVJQSPMQTQ-XKLQKUTNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57421
is_a: CHEBI:15904
is_a: CHEBI:26208
is_a: CHEBI:61498

[Term]
id: CHEBI:34784
name: hepoxilin B3
def: "A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an 11R,12S-epoxy group." []
synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "Hepoxilin B3" EXACT [KEGG COMPOUND:]
synonym: "HXB3" RELATED [ChEBI:]
synonym: "HxB3" RELATED [ChEBI:]
synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-hydroxy-11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36200
is_a: CHEBI:26208
is_a: CHEBI:61498
is_a: CHEBI:27283
is_a: CHEBI:24654

[Term]
id: CHEBI:36190
name: hepoxilin A3
alt_id: CHEBI:34783
alt_id: CHEBI:5670
def: "A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group." []
synonym: "8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid" RELATED [ChemIDplus:]
synonym: "HXA3" RELATED [ChEBI:]
synonym: "8-hydroxy-11(S),12(S)-epoxy-eicosa- 5Z,9E,14Z-trienoic acid" RELATED [ChEBI:]
synonym: "HxA3" RELATED [ChEBI:]
synonym: "Hepoxilin A" RELATED [ChemIDplus:]
synonym: "8-hydroxy-10-(3-(2-octenyl)oxiranyl)-5,9-decadienoic acid" RELATED [ChemIDplus:]
synonym: "8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid" RELATED [LIPID MAPS:]
synonym: "8-EH-2" RELATED [ChemIDplus:]
synonym: "(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "Hepoxilin A3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C\\C=C/CCCCC)O[C@@]1([H])\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTUOBURCVMACZ-SEVPPISGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36200
is_a: CHEBI:24654
is_a: CHEBI:27283
is_a: CHEBI:61498

[Term]
id: CHEBI:19135
name: (13S)-12,13-epoxyoctadeca-9,11-dienoic acid
def: "A C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group." []
synonym: "11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVKKBAQVWQQHP-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:61498
is_a: CHEBI:15904

[Term]
id: CHEBI:15654
name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid
alt_id: CHEBI:18618
alt_id: CHEBI:263
alt_id: CHEBI:10940
def: "The (9Z)-isomer of (13S)-12,13-epoxyoctadeca-9,11-dienoic acid." []
synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13(S)-EOD" RELATED [KEGG COMPOUND:]
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:]
synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVKKBAQVWQQHP-ALADIWIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19135
relationship: is_conjugate_acid_of CHEBI:57465

[Term]
id: CHEBI:59554
name: medium-chain fatty acid
def: "Any fatty acid with a chain length of between C6 and C12." []
synonym: "MCFAs" RELATED [ChEBI:]
synonym: "MCFA" RELATED [ChEBI:]
synonym: "medium-chain fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:37108
name: 7-methyloctanoic acid
def: "A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group." []
synonym: "isononanic acid" RELATED [ChEBI:]
synonym: "isononanoic acid" RELATED [ChEBI:]
synonym: "isopelargonic acid" RELATED [ChEBI:]
synonym: "7-methylcaprylic acid" RELATED [ChEBI:]
synonym: "7-Methyloctansaeure" RELATED [ChEBI:]
synonym: "7-methyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Methyl-octansaeure" RELATED [ChEBI:]
synonym: "7-methyl caprylic acid" RELATED [LIPID MAPS:]
synonym: "7-methyl-octanoic acid" RELATED [ChEBI:]
synonym: "C9H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZOYHFBNQHPJRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39417
is_a: CHEBI:59554
is_a: CHEBI:62499

[Term]
id: CHEBI:37107
name: 7-methyl-3-oxooctanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C9H16O3." []
synonym: "7-methyl-3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMJVYQBHXHOGRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881

[Term]
id: CHEBI:25654
name: octatrienoic acid
is_a: CHEBI:26208
is_a: CHEBI:59554

[Term]
id: CHEBI:25638
name: octadienoic acid
is_a: CHEBI:26208
is_a: CHEBI:59554

[Term]
id: CHEBI:29019
name: nonanoic acid
alt_id: CHEBI:7616
alt_id: CHEBI:25861
def: "A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers." []
synonym: "pergonic acid" RELATED [ChEBI:]
synonym: "1-nonanoic acid" RELATED [ChEBI:]
synonym: "pelargon" RELATED [ChEBI:]
synonym: "nonoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]7-COOH" RELATED [IUPAC:]
synonym: "n-nonanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Nonansaeure" RELATED [ChEBI:]
synonym: "n-nonanoic acid" RELATED [ChEBI:]
synonym: "nonylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pelargic acid" RELATED [ChEBI:]
synonym: "Pelargonsaeure" RELATED [ChEBI:]
synonym: "1-octanecarboxylic acid" RELATED [ChEBI:]
synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pelargonic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:32892
relationship: is_conjugate_acid_of CHEBI:32361
is_a: CHEBI:39418
is_a: CHEBI:59554

[Term]
id: CHEBI:38397
name: heptadecafluorononanoic acid
def: "An organofluorine compound that has formula C9HF17O2." []
synonym: "Heptadecafluornonansaeure" RELATED [ChEBI:]
synonym: "PFNA" RELATED [ChEBI:]
synonym: "perfluorononan-1-oic acid" RELATED [ChemIDplus:]
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoro-n-nonanoic acid" RELATED [ChemIDplus:]
synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heptadekafluornonansaeure" RELATED [ChEBI:]
synonym: "Perfluornonansaeure" RELATED [ChEBI:]
synonym: "perfluorononanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C9HF17O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZUFPBIDKMEQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38398
name: hexadecafluorononanoic acid
def: "Any derivative of nonanoic acid carrying sixteen fluoro substituents." []
synonym: "Hexadekafluornonansaeure" RELATED [ChEBI:]
synonym: "hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38399
name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
def: "A hexadecafluorononanoic acid that has formula C9H2F16O2." []
synonym: "9-H-hexadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "omega-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:]
synonym: "hexadecafluoro-nonanoic acid" RELATED [ChemIDplus:]
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:]
synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RARQGXBOCXOJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38398

[Term]
id: CHEBI:10575
name: gamma-nonanolactone
is_a: CHEBI:22950

[Term]
id: CHEBI:55523
name: 2-oxononanoic acid
def: "A nine-carbon straight-chain 2-oxo monocarboxylic acid." []
synonym: "2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHDOPXQMNJDYDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:55525

[Term]
id: CHEBI:55538
name: (R)-2-hydroxynonanoic acid
def: "A nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid." []
synonym: "(+)-2-hydroxynonanoic acid" RELATED [ChEBI:]
synonym: "(+)-2-hydroxypelargonic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxynonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxypelargonic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxynonanoic acid" EXACT [ChEBI:]
synonym: "C9H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTJFTHOOADNOOS-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55540
is_a: CHEBI:10283

[Term]
id: CHEBI:28837
name: caprylic acid
alt_id: CHEBI:44501
alt_id: CHEBI:25648
alt_id: CHEBI:3373
def: "A C8, straight-chain saturated fatty acid." []
synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-octoic acid" RELATED [ChemIDplus:]
synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC:]
synonym: "1-heptanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "n-caprylic acid" RELATED [ChemIDplus:]
synonym: "Acide octanoique" RELATED [ChemIDplus:]
synonym: "Acidum octanocium" RELATED [ChemIDplus:]
synonym: "8:0" RELATED [ChEBI:]
synonym: "octoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-octylic acid" RELATED [ChemIDplus:]
synonym: "Kaprylsaeure" RELATED [ChEBI:]
synonym: "Octansaeure" RELATED [ChEBI:]
synonym: "Acido octanoico" RELATED [ChemIDplus:]
synonym: "C8:0" RELATED [ChEBI:]
synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem:]
synonym: "Octylic acid" RELATED [KEGG COMPOUND:]
synonym: "Caprylic acid" EXACT [KEGG COMPOUND:]
synonym: "Octanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25646
is_a: CHEBI:39418
is_a: CHEBI:59554

[Term]
id: CHEBI:37098
name: 3-hydroxyoctanoic acid
def: "An 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves." []
synonym: "3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-OH-caprylic acid" RELATED [ChEBI:]
synonym: "beta-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "3-hydroxy-octanoic acid" RELATED [ChEBI:]
synonym: "beta-OH-octanoic acid" RELATED [ChEBI:]
synonym: "3-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "beta-OH-caprylic acid" RELATED [ChEBI:]
synonym: "3HO" RELATED [ChEBI:]
synonym: "beta-hydroxyoctanoic acid" RELATED [ChEBI:]
synonym: "3-OH octanoic acid" RELATED [ChEBI:]
synonym: "C8H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:59845
is_a: CHEBI:59554

[Term]
id: CHEBI:37099
name: (R)-3-hydroxyoctanoic acid
def: "The (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields." []
synonym: "(R)-3-OH-caprylic acid" RELATED [ChEBI:]
synonym: "(R)-beta-hydroxyoctanoic acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-beta-OH-caprylic acid" RELATED [ChEBI:]
synonym: "(R)-3-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "(R)-beta-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "(R)-beta-OH-octanoic acid" RELATED [ChEBI:]
synonym: "(R)-3-OH octanoic acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxy-octanoic acid" RELATED [ChEBI:]
synonym: "C6H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37098

[Term]
id: CHEBI:37100
name: (S)-3-hydroxyoctanoic acid
def: "The (S)-enantiomer of 3-hydroxyoctanoic acid." []
synonym: "(S)-3-OH-caprylic acid" RELATED [ChEBI:]
synonym: "(S)-beta-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-OH octanoic acid" RELATED [ChEBI:]
synonym: "(S)-3-hydroxycaprylic acid" RELATED [ChEBI:]
synonym: "(S)-beta-OH-caprylic acid" RELATED [ChEBI:]
synonym: "(S)-beta-OH-octanoic acid" RELATED [ChEBI:]
synonym: "(S)-beta-hydroxyoctanoic acid" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxy-octanoic acid" RELATED [ChEBI:]
synonym: "C6H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37098

[Term]
id: CHEBI:44680
name: 3-oxooctanoic acid
alt_id: CHEBI:37106
alt_id: CHEBI:44675
def: "A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid." []
synonym: "beta-ketooctanoic acid" RELATED [ChEBI:]
synonym: "beta-oxocaprylic acid" RELATED [ChEBI:]
synonym: "beta-ketocaprylic acid" RELATED [ChEBI:]
synonym: "beta-oxooctanoic acid" RELATED [ChEBI:]
synonym: "3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto-n-caprylic acid" RELATED [LIPID MAPS:]
synonym: "3-Ketooctanoic acid" RELATED [ChemIDplus:]
synonym: "C8H14O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWNRRWJFOZIGQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59644
is_a: CHEBI:47881

[Term]
id: CHEBI:35549
name: perfluorooctanoic acid
def: "A fluoroalkanoic acid that has formula C8HF15O2." []
synonym: "PFOA" RELATED [ChemIDplus:]
synonym: "perfluoro-n-octanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentadecafluoro-1-octanoic acid" RELATED [ChemIDplus:]
synonym: "perfluoroheptanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "perfluorocaprylic acid" RELATED [ChemIDplus:]
synonym: "perfluorooctanoic acid" EXACT [ChemIDplus:]
synonym: "pentadecafluoro-n-octanoic acid" RELATED [ChemIDplus:]
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C8HF15O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNGREZUHAYWORS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35551

[Term]
id: CHEBI:50451
name: 6-hydroxy-3,7-dimethyloctanoic acid
def: "A hydroxy fatty acid that has formula C10H20O3." []
synonym: "6-hydroxy-3,7-dimethyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)CCC(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQBGVZDRJBTLDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:39724
name: beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside
def: "A carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose." []
synonym: "beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-octanoylsucrose" RELATED [ChEBI:]
synonym: "caprylic acid sucrose monoester" RELATED [ChEBI:]
synonym: "6-sucrose monooctanoate" RELATED [ChEBI:]
synonym: "C20H36O12" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSRKPJOHKUHAFB-OASARBKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:45571
name: heptanoic acid
alt_id: CHEBI:24519
alt_id: CHEBI:45568
def: "A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes." []
synonym: "n-heptoic acid" RELATED [ChemIDplus:]
synonym: "enanthylic acid" RELATED [ChemIDplus:]
synonym: "oenanthic acid" RELATED [ChemIDplus:]
synonym: "n-heptylic acid" RELATED [ChemIDplus:]
synonym: "oenanthylic acid" RELATED [ChemIDplus:]
synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "heptylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Oenanthsaeure" RELATED [ChemIDplus:]
synonym: "enanthic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-heptanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]5-COOH" RELATED [IUPAC:]
synonym: "Heptansaeure" RELATED [ChEBI:]
synonym: "HEPTANOIC ACID" EXACT [PDBeChem:]
synonym: "C7H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59554
relationship: is_conjugate_acid_of CHEBI:32362
is_a: CHEBI:39418

[Term]
id: CHEBI:42405
name: (3R,5R)-7-\{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl\}-3,5-dihydroxyheptanoic acid
is_a: CHEBI:37143
is_a: CHEBI:48536

[Term]
id: CHEBI:52669
name: 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid
def: "A heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position." []
synonym: "2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO9P" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OABFYXXSGQYCAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:58898

[Term]
id: CHEBI:39548
name: atorvastatin
alt_id: CHEBI:39538
alt_id: CHEBI:2910
def: "A dihydroxy monocarboxylic acid that has formula C33H35FN2O5." []
synonym: "Atorlip" RELATED BRAND_NAME [ChEBI:]
synonym: "atorvastatinium" RELATED INN [ChEBI:]
synonym: "atorvastatin" RELATED INN [ChemIDplus:]
synonym: "atorvastatina" RELATED INN [ChEBI:]
synonym: "atorvastatine" RELATED INN [ChEBI:]
synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID" RELATED [PDBeChem:]
synonym: "Atorvastatin" EXACT [KEGG COMPOUND:]
synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" RELATED [ChemIDplus:]
synonym: "C33H35FN2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:50690
is_a: CHEBI:35972
is_a: CHEBI:26455

[Term]
id: CHEBI:37287
name: (3R)-3-isopropenyl-6-oxoheptanoic acid
def: "A 6-oxo monocarboxylic acid that has formula C10H16O3." []
synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:]
synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
relationship: is_conjugate_acid_of CHEBI:29001

[Term]
id: CHEBI:37291
name: (3S)-3-isopropenyl-6-oxoheptanoic acid
def: "A 6-oxo monocarboxylic acid that has formula C10H16O3." []
synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:]
synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
relationship: is_conjugate_acid_of CHEBI:211

[Term]
id: CHEBI:35547
name: perfluoroheptanoic acid
def: "A fluoroalkanoic acid that has formula C7HF13O2." []
synonym: "tridecafluoro-1-heptanoic acid" RELATED [ChemIDplus:]
synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoro-n-heptanoic acid" RELATED [ChemIDplus:]
synonym: "perfluoroheptanoic acid" EXACT [ChemIDplus:]
synonym: "C7HF13O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWBAMYVPMDSJGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35551

[Term]
id: CHEBI:30776
name: caproic acid
alt_id: CHEBI:40213
alt_id: CHEBI:5702
alt_id: CHEBI:24571
def: "A C6, straight-chain saturated fatty acid." []
synonym: "1-hexanoic acid" RELATED [ChemIDplus:]
synonym: "butylacetic acid" RELATED [ChemIDplus:]
synonym: "pentylformic acid" RELATED [ChemIDplus:]
synonym: "n-hexylic acid" RELATED [ChemIDplus:]
synonym: "6:0" RELATED [ChEBI:]
synonym: "hexoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]4-COOH" RELATED [IUPAC:]
synonym: "1-pentanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "n-hexanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-hexoic acid" RELATED [ChemIDplus:]
synonym: "C6:0" RELATED [ChEBI:]
synonym: "pentiformic acid" RELATED [ChemIDplus:]
synonym: "Pentanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "capronic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HEXANOIC ACID" RELATED [PDBeChem:]
synonym: "Hexylic acid" RELATED [KEGG COMPOUND:]
synonym: "n-Caproic acid" RELATED [KEGG COMPOUND:]
synonym: "Hexanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:17120
is_a: CHEBI:59554

[Term]
id: CHEBI:17869
name: 6-hydroxyhexanoic acid
alt_id: CHEBI:2191
def: "An omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position." []
synonym: "epsilon-hydroxycaproic acid" RELATED [ChemIDplus:]
synonym: "5-carboxypentanol" RELATED [ChEBI:]
synonym: "6-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxypentanecarboxylic acid" RELATED [ChEBI:]
synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:]
synonym: "epsilon-hydroxyhexanoic acid" RELATED [ChEBI:]
synonym: "6-hydroxycaproic acid" RELATED [NIST Chemistry WebBook:]
synonym: "6-Hydroxyhexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32383
is_a: CHEBI:35971
is_a: CHEBI:10615
is_a: CHEBI:59554
is_a: CHEBI:59202

[Term]
id: CHEBI:17308
name: 2-oxohexanoic acid
alt_id: CHEBI:1256
def: "A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2." []
synonym: "2-ketohexanoic acid" RELATED [ChEBI:]
synonym: "2-keto-n-caproic acid" RELATED [LIPID MAPS:]
synonym: "alpha-ketocaproic acid" RELATED [ChemIDplus:]
synonym: "2-oxo C6:0" RELATED [ChEBI:]
synonym: "2-oxo 6:0" RELATED [ChEBI:]
synonym: "alpha-ketohexanoic acid" RELATED [ChEBI:]
synonym: "2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35177
is_a: CHEBI:35910
is_a: CHEBI:59644
is_a: CHEBI:59554
is_a: CHEBI:59202

[Term]
id: CHEBI:28422
name: 3-oxohexanoic acid
alt_id: CHEBI:20171
alt_id: CHEBI:1640
def: "A 3-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881

[Term]
id: CHEBI:2165
name: 6-acetamido-3-oxohexanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C8H13NO4." []
synonym: "6-acetamido-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Acetamido-3-oxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "3-keto-6-acetamidohexanoate" RELATED [ChemIDplus:]
synonym: "C8H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GICCYAKQXAHHKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:17982

[Term]
id: CHEBI:15623
name: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid
alt_id: CHEBI:18579
alt_id: CHEBI:229
def: "A dioxo monocarboxylic acid that has formula C6H8O6." []
synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-D-glycero-2,5-hexodiulosonic acid" RELATED [UniProt:]
synonym: "3-Deoxy-D-glycero-2,5-hexodiulosonate" RELATED [KEGG COMPOUND:]
synonym: "2,5-Diketo-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "(4S)-4,6-Dihydroxy-2,5-dioxohexanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBGYNIRCYXIAON-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:29071

[Term]
id: CHEBI:27530
name: 4-hydroxy-2-oxohexanoic acid
alt_id: CHEBI:20376
alt_id: CHEBI:1839
def: "A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively." []
synonym: "2-Oxo-4-hydroxycapronsaeure" RELATED [ChEBI:]
synonym: "4-hydroxy-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-2-oxocaproic acid" RELATED [ChEBI:]
synonym: "4-Hydroxy-2-oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALFQPWXBAWHVDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35970
relationship: is_conjugate_acid_of CHEBI:53800
is_a: CHEBI:59644
is_a: CHEBI:24654

[Term]
id: CHEBI:28028
name: 6-hydroxy-2-oxohexanoic acid
alt_id: CHEBI:2187
alt_id: CHEBI:20721
def: "A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position." []
synonym: "C6H10O4" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIKUKXLMZJYPTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35971

[Term]
id: CHEBI:15888
name: 5-oxohexanoic acid
alt_id: CHEBI:2114
alt_id: CHEBI:20621
def: "A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group." []
synonym: "5-Ketocaproic acid" RELATED [ChemIDplus:]
synonym: "4-acetyl-butanoic acid" RELATED [ChEBI:]
synonym: "5-oxocaproic acid" RELATED [ChEBI:]
synonym: "5-keto-n-caproic acid" RELATED [LIPID MAPS:]
synonym: "5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-Ketocaproic acid" RELATED [ChemIDplus:]
synonym: "5-Ketohexanoic acid" RELATED [ChemIDplus:]
synonym: "gamma-Acetylbutyric acid" RELATED [ChemIDplus:]
synonym: "4-acetyl-butyric acid" RELATED [ChEBI:]
synonym: "delta-Oxocaproic acid" RELATED [ChemIDplus:]
synonym: "4-Acetylbutyric acid" RELATED [KEGG COMPOUND:]
synonym: "5-Oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:12154
is_a: CHEBI:35952
is_a: CHEBI:59644
is_a: CHEBI:59554
is_a: CHEBI:59202

[Term]
id: CHEBI:2490
name: 6-oxohexanoic acid
def: "A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6." []
synonym: "5-carbohydroxy-1-pentanal" RELATED [ChEBI:]
synonym: "adipic acid monoaldehyde" RELATED [ChEBI:]
synonym: "6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formylvaleric acid" RELATED [ChEBI:]
synonym: "1-hexanal-6-carboxylic acid" RELATED [ChEBI:]
synonym: "adipic monoaldehyde" RELATED [ChEBI:]
synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:]
synonym: "adipic semialdehyde" RELATED [ChEBI:]
synonym: "adipic acid semialdehyde" RELATED [ChEBI:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18322
is_a: CHEBI:35960
is_a: CHEBI:59644
is_a: CHEBI:59554
is_a: CHEBI:59202

[Term]
id: CHEBI:15707
name: 2,6-dioxo-6-phenylhexanoic acid
alt_id: CHEBI:11459
alt_id: CHEBI:958
alt_id: CHEBI:19405
def: "A dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions." []
synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT [UniProt:]
synonym: "2,6-Dioxo-6-phenylhexanoate" RELATED [KEGG COMPOUND:]
synonym: "C12H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHAWELFEJQCZFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:57479

[Term]
id: CHEBI:28376
name: 6-acetamido-2-oxohexanoic acid
alt_id: CHEBI:2163
alt_id: CHEBI:20690
is_a: CHEBI:35910

[Term]
id: CHEBI:37032
name: 3-hydroxy-5-oxohexanoic acid
def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." []
synonym: "3-hydroxy-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-5-ketohexanoic acid" RELATED [ChemIDplus:]
synonym: "C6H10O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)CC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APWDZEIBFNZVND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35952
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:20051

[Term]
id: CHEBI:45068
name: 6-\{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino\}hexanoic acid
def: "An organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3." []
synonym: "6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N2O8P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYHHVZLGTMCKOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:35716
is_a: CHEBI:25384

[Term]
id: CHEBI:60700
name: 6-bromohexanoic acid
def: "An organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position." []
synonym: "6-bromohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Bromo-n-caproic acid" RELATED [NIST Chemistry WebBook:]
synonym: "6-Bromocaproic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H11BrO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVRVNSHHLPQGCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141

[Term]
id: CHEBI:24580
name: hexenoic acid
def: "A C6, medium-chain fatty acid carrying a double bond at any position along the main chain." []
synonym: "hexenoic acids" RELATED [ChEBI:]
synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:59554

[Term]
id: CHEBI:38355
name: hex-4-enoic acid
def: "A hexenoic acid with the double bond at position 4." []
synonym: "gamma-hexenoic acid" RELATED [LIPID MAPS:]
synonym: "hex-4-enoic acids" RELATED [ChEBI:]
synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-hexenoic acids" RELATED [ChEBI:]
synonym: "4-hexenoic acids" RELATED [ChEBI:]
synonym: "4-hexenoic acid" RELATED [LIPID MAPS:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24580

[Term]
id: CHEBI:38353
name: 2-oxohex-4-enoic acid
def: "A 2-oxo monocarboxylic acid that has formula C6H8O3." []
synonym: "2-oxo-4-hexenoic acid" RELATED [ChEBI:]
synonym: "2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:38351

[Term]
id: CHEBI:28998
name: trans-2-oxohex-4-enoic acid
alt_id: CHEBI:1255
def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." []
synonym: "(4E)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4E)-2-Oxohexenoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Oxohex-trans-4-enoate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C\\CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19751
is_a: CHEBI:38353

[Term]
id: CHEBI:38352
name: cis-2-oxohex-4-enoic acid
def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." []
synonym: "(Z)-2-oxo-4-hexenoic acid" RELATED [ChEBI:]
synonym: "(4Z)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38353
relationship: is_conjugate_acid_of CHEBI:38354

[Term]
id: CHEBI:38356
name: trans-hex-4-enoic acid
def: "A hex-4-enoic acid that has formula C6H10O2." []
synonym: "(4E)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38355

[Term]
id: CHEBI:38357
name: cis-hex-4-enoic acid
def: "A hex-4-enoic acid that has formula C6H10O2." []
synonym: "(4Z)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38355

[Term]
id: CHEBI:168396
name: mycophenolic acid
alt_id: CHEBI:43973
def: "A 2-benzofuran compound having a 1-oxo group along  with further substitution at the 4-, 5-, 6- and 7-positions." []
synonym: "acidum mycophenolicum" RELATED INN [ChemIDplus:]
synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido micofenolico" RELATED INN [ChemIDplus:]
synonym: "Mycophenolsaeure" RELATED [ChemIDplus:]
synonym: "Mycophenolate" RELATED [ChemIDplus:]
synonym: "acide mycophenolique" RELATED INN [ChemIDplus:]
synonym: "mycophenolic acid" RELATED INN [KEGG DRUG:]
synonym: "Micofenolico acido" RELATED [ChemIDplus:]
synonym: "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid" RELATED [ChemIDplus:]
synonym: "C17H20O6" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62932
is_a: CHEBI:38831

[Term]
id: CHEBI:49283
name: 3-hexenoic acid
def: "A hexenoic acid with the double bond at position 3." []
synonym: "beta,gamma-hexenoic acid" RELATED [ChEBI:]
synonym: "beta.gamma-Hexensaeure" RELATED [ChEBI:]
synonym: "Hex-3-en-carbonsaeure" RELATED [ChEBI:]
synonym: "hex-3-enoic acids" RELATED [ChEBI:]
synonym: "hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hex-3-ensaeure" RELATED [ChEBI:]
synonym: "3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "Hydrosorbic acid" RELATED [ChemIDplus:]
synonym: "3-hexenoic acids" RELATED [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(CC)=CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24580

[Term]
id: CHEBI:49284
name: cis-hex-3-enoic acid
def: "A 3-hexenoic acid having the cis configuration." []
synonym: "(Z)-hex-3-enoic acid" RELATED [ChEBI:]
synonym: "cis-3-Hexenoic acid" RELATED [ChemIDplus:]
synonym: "C6:1, n-3 cis" RELATED [ChEBI:]
synonym: "(3Z)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-3-Hexenoic acid" RELATED [ChemIDplus:]
synonym: "6:1, n-3 cis" RELATED [ChEBI:]
synonym: "(Z)-3-Hexenoic acid" RELATED [ChemIDplus:]
synonym: "hex-3c-enoic acid" RELATED [ChEBI:]
synonym: "cis-Hex-3-ensaeure" RELATED [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49283

[Term]
id: CHEBI:49285
name: trans-hex-3-enoic acid
def: "A 3-hexenoic acid having the trans configuration." []
synonym: "3-trans-hexenoic acid" RELATED [ChEBI:]
synonym: "(3E)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-3-Hexenoic acid" RELATED [ChemIDplus:]
synonym: "(3E)-3-Hexenoic acid" RELATED [ChemIDplus:]
synonym: "hex-3t-enoic acid" RELATED [ChEBI:]
synonym: "6:1, n-3 trans" RELATED [ChEBI:]
synonym: "(E)-3-Hexenoic acid" RELATED [ChEBI:]
synonym: "C6:1, n-3 trans" RELATED [ChEBI:]
synonym: "trans-Hex-3-ensaeure" RELATED [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49283

[Term]
id: CHEBI:49293
name: 6-hydroxyhex-3-enoic acid
def: "A medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent." []
synonym: "6-hydroxy-3-hexenoic acid" RELATED [ChEBI:]
synonym: "6-hydroxyhex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCO)=CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCTFRVNMBORSRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:59554
is_a: CHEBI:59202
is_a: CHEBI:25413

[Term]
id: CHEBI:61206
name: 2-hexenoic acid
def: "A hexenoic acid having its double bond at position 2." []
synonym: "C6:1, n-4" RELATED [ChEBI:]
synonym: "alpha.beta-Hexensaeure" RELATED [ChEBI:]
synonym: "beta-propylacrylic acid" RELATED [ChEBI:]
synonym: "hex-2-enoic acids" RELATED [ChEBI:]
synonym: "hex-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-hexenoic acid" RELATED [ChEBI:]
synonym: "2-hexenoic acids" RELATED [ChEBI:]
synonym: "Hex-2-ensaeure" RELATED [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIONDZDPPYHYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24580

[Term]
id: CHEBI:50482
name: heptatrienoic acid
synonym: "heptatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59554

[Term]
id: CHEBI:50484
name: hepta-2,4,6-trienoic acid
def: "A heptatrienoic acid that has formula C7H8O2." []
synonym: "hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=C([H])C([H])=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50482

[Term]
id: CHEBI:50483
name: trans,trans-hepta-2,4,6-trienoic acid
def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." []
synonym: "(2E,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-VNKDHWASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50484

[Term]
id: CHEBI:50487
name: cis,trans-hepta-2,4,6-trienoic acid
def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." []
synonym: "(2Z,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C=C/C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-ICWBMWKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50484

[Term]
id: CHEBI:24555
name: hexadienoic acid
synonym: "hexadienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:59554

[Term]
id: CHEBI:35962
name: sorbic acid
def: "A hexadienoic acid with double bonds at C-2 and C-4; has four geometrical isomers, of which the trans,trans-form is naturally occurring." []
synonym: "2-propenylacrylic acid" RELATED [ChEBI:]
synonym: "Sorbinsaeure" RELATED [ChEBI:]
synonym: "SA" RELATED [ChEBI:]
synonym: "hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Hexadiensaeure" RELATED [ChEBI:]
synonym: "2,4-hexadienoic acid" RELATED [ChemIDplus:]
synonym: "crotylidene acetic acid" RELATED [ChEBI:]
synonym: "(2-butenylidene) acetic acid" RELATED [ChEBI:]
synonym: "2,4-SA" RELATED [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([H])=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24555
relationship: is_conjugate_acid_of CHEBI:36550
is_a: CHEBI:26208
is_a: CHEBI:26666

[Term]
id: CHEBI:28978
name: 2-hydroxy-6-oxo-6-(4-chlorophenyl)hexa-2,4-dienoic acid
alt_id: CHEBI:19618
alt_id: CHEBI:1136
synonym: "OC(=O)C(\\O)=C\\C=C/C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVFPMUIZMNOHF-VZLSHGEGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
is_a: CHEBI:49302
is_a: CHEBI:36683

[Term]
id: CHEBI:28990
name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid
alt_id: CHEBI:1134
def: "A 6-oxo monocarboxylic acid that has formula C12H10O6." []
synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)Oc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CULGWEQEASHZHP-NINQLNBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:19327

[Term]
id: CHEBI:36537
name: 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate
alt_id: CHEBI:1133
alt_id: CHEBI:19616
is_a: CHEBI:49302
is_a: CHEBI:35960

[Term]
id: CHEBI:1135
name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid
synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWGXDZHCLRMDFE-TZFLZTJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35960
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:36538

[Term]
id: CHEBI:38358
name: (2E,4E)-hexa-2,4-dienoic acid
def: "One of four possible geometric isomers of sorbic acid, having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity." []
synonym: "(E,E)-sorbic acid" RELATED [ChemIDplus:]
synonym: "alpha-trans-gamma-trans-sorbic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans,trans-sorbic acid" RELATED [ChemIDplus:]
synonym: "SA" RELATED [ChEBI:]
synonym: "trans,trans-SA" RELATED [ChEBI:]
synonym: "(2E,4E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-pentadiene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "(E,E)-1,3-pentadiene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "(E,E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E,E)-SA" RELATED [ChEBI:]
synonym: "trans,trans-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-MQQKCMAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35962

[Term]
id: CHEBI:38359
name: (2Z,4Z)-hexa-2,4-dienoic acid
def: "One of four possible geometric isomers of sorbic acid, having cis-double bonds at positions 2 and 4." []
synonym: "(2Z,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z,4Z)-2,4-hexadienoic acid" RELATED [ChEBI:]
synonym: "cis,cis-sorbic acid" RELATED [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-LDIADDGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35962

[Term]
id: CHEBI:38360
name: (2Z,4E)-hexa-2,4-dienoic acid
def: "One of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively." []
synonym: "(2Z,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z,4E)-SA" RELATED [ChEBI:]
synonym: "(2Z,4E)-sorbic acid" RELATED [ChEBI:]
synonym: "(2Z,4E)-2,4-hexadienoic acid" RELATED [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-IAROGAJJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35962

[Term]
id: CHEBI:38361
name: (2E,4Z)-hexa-2,4-dienoic acid
def: "One of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively." []
synonym: "(2E,4Z)-2,4-hexadienoic acid" RELATED [ChEBI:]
synonym: "(2E,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4Z)-SA" RELATED [ChEBI:]
synonym: "(2E,4Z)-sorbic acid" RELATED [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-AWYLAFAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35962

[Term]
id: CHEBI:36971
name: dodecatrienoic acid
synonym: "dodecatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:59554

[Term]
id: CHEBI:36972
name: dodeca-2,6,10-trienoic acid
def: "A dodecatrienoic acid that has formula C12H18O2." []
synonym: "dodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDTZLVAIDUPJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36971

[Term]
id: CHEBI:36969
name: farnesoic acid
def: "A methyl-branched, polyunsaturated fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJHFZYAELPOJIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:62499

[Term]
id: CHEBI:30813
name: capric acid
alt_id: CHEBI:41906
alt_id: CHEBI:23572
alt_id: CHEBI:4347
def: "A C10, straight-chain saturated fatty acid." []
synonym: "n-decylic acid" RELATED [ChemIDplus:]
synonym: "1-nonanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Kaprinsaeure" RELATED [ChEBI:]
synonym: "C10:0" RELATED [ChEBI:]
synonym: "CH3-[CH2]8-COOH" RELATED [IUPAC:]
synonym: "caprinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Dekansaeure" RELATED [ChEBI:]
synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-decanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "decoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-decoic acid" RELATED [ChemIDplus:]
synonym: "10:0" RELATED [ChEBI:]
synonym: "DECANOIC ACID" RELATED [PDBeChem:]
synonym: "Decylic acid" RELATED [KEGG COMPOUND:]
synonym: "Decanoic acid" RELATED [KEGG COMPOUND:]
synonym: "n-Capric acid" RELATED [KEGG COMPOUND:]
synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27689
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:41808
is_a: CHEBI:59554
relationship: is_conjugate_acid_of CHEBI:125804

[Term]
id: CHEBI:17409
name: 10-hydroxycapric acid
alt_id: CHEBI:702
alt_id: CHEBI:19113
def: "A 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects." []
synonym: "10-hydroxycapric acid" EXACT [ChEBI:]
synonym: "10-OH-decanoic acid" RELATED [ChEBI:]
synonym: "10-OH-capric acid" RELATED [ChEBI:]
synonym: "10-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-Hydroxydecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C10H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10615
relationship: is_conjugate_acid_of CHEBI:11305
is_a: CHEBI:59554
is_a: CHEBI:39418

[Term]
id: CHEBI:37157
name: 3-oxodecanoic acid
def: "A decanoic acid derivative carrying a 3-oxo substituent." []
synonym: "beta-oxodecanoic acid" RELATED [ChEBI:]
synonym: "beta-ketocapric acid" RELATED [ChEBI:]
synonym: "3-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocapric acid" RELATED [ChEBI:]
synonym: "beta-ketodecanoic acid" RELATED [ChEBI:]
synonym: "3-ketodecanoic acid" RELATED [ChEBI:]
synonym: "C10H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXTHWTPUTHTODU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:59644

[Term]
id: CHEBI:37371
name: (S)-3-hydroxydecanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C10H20O3." []
synonym: "(3S)-3-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYSSBMZUBSBFJL-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:30805
name: lauric acid
alt_id: CHEBI:23864
alt_id: CHEBI:41882
alt_id: CHEBI:4680
def: "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil." []
synonym: "Duodecylic acid" RELATED [DrugBank:]
synonym: "ABL" RELATED [DrugBank:]
synonym: "DAO" RELATED [DrugBank:]
synonym: "Coconut oil fatty acids" RELATED [DrugBank:]
synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-dodecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Vulvic acid" RELATED [DrugBank:]
synonym: "CH3-[CH2]10-COOH" RELATED [IUPAC:]
synonym: "Laurinsaeure" RELATED [ChEBI:]
synonym: "1-undecanecarboxylic acid" RELATED [DrugBank:]
synonym: "Laurostearic acid" RELATED [DrugBank:]
synonym: "Undecane-1-carboxylic acid" RELATED [DrugBank:]
synonym: "Dodecylic acid" RELATED [DrugBank:]
synonym: "Laurinsaeure" RELATED [DrugBank:]
synonym: "C12:0" RELATED [ChEBI:]
synonym: "Duodecyclic acid" RELATED [DrugBank:]
synonym: "dodecoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C12 fatty acid" RELATED [DrugBank:]
synonym: "N-dodecanoic acid" RELATED [DrugBank:]
synonym: "LAURIC ACID" EXACT [PDBeChem:]
synonym: "Lauric acid" EXACT [KEGG COMPOUND:]
synonym: "Dodecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C12H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28817
relationship: is_conjugate_acid_of CHEBI:18262
is_a: CHEBI:39418
is_a: CHEBI:59554

[Term]
id: CHEBI:39567
name: 12-hydroxylauric acid
alt_id: CHEBI:10616
alt_id: CHEBI:39557
def: "The 12-hydroxylated derivative of lauric acid." []
synonym: "omega-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "omega-hydroxy lauric acid" RELATED [ChEBI:]
synonym: "omega-OH lauric acid" RELATED [ChEBI:]
synonym: "omega-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "omega-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:]
synonym: "12-hydroxy lauric acid" RELATED [LIPID MAPS:]
synonym: "12-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:]
synonym: "C12H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10615
is_a: CHEBI:59554
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:36204

[Term]
id: CHEBI:18037
name: 3-oxolauric acid
alt_id: CHEBI:20168
alt_id: CHEBI:1635
def: "A 3-oxo monocarboxylic acid that has formula C12H22O3." []
synonym: "3-oxododecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxododecanoic acid" RELATED [ChEBI:]
synonym: "3-Oxododecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C12H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:29743

[Term]
id: CHEBI:36206
name: 3-hydroxylauric acid
def: "The 3-hydroxylated derivative of lauric acid. A medium-chain fatty acid associated with fatty acid metabolic disorders." []
synonym: "beta-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "beta-hydroxylauric acid" RELATED [LIPID MAPS:]
synonym: "3-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "beta-OH lauric acid" RELATED [ChEBI:]
synonym: "beta-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "3-OH lauric acid" RELATED [ChEBI:]
synonym: "3-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:]
synonym: "3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:39418
is_a: CHEBI:59554
is_a: CHEBI:59845

[Term]
id: CHEBI:43197
name: (R)-3-hydroxylauric acid
alt_id: CHEBI:43191
alt_id: CHEBI:36209
def: "The (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis." []
synonym: "(R)-3-OH lauric acid" RELATED [ChEBI:]
synonym: "(R)-beta-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-3-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-3-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-beta-hydroxylauric acid" RELATED [ChEBI:]
synonym: "(R)-beta-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-beta-OH lauric aci" RELATED [ChEBI:]
synonym: "(3R)-3-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:]
synonym: "(3R)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36206

[Term]
id: CHEBI:36210
name: (S)-3-hydroxylauric acid
def: "The (S)-enantiomer of 3-hydroxylauric acid." []
synonym: "(S)-beta-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "(S)-beta-hydroxylauric acid" RELATED [ChEBI:]
synonym: "(S)-beta-OH lauric acid" RELATED [ChEBI:]
synonym: "(S)-3-OH lauric acid" RELATED [ChEBI:]
synonym: "(S)-beta-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(S)-3-OH dodecanoic acid" RELATED [ChEBI:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36206

[Term]
id: CHEBI:36211
name: 2-hydroxylauric acid
def: "A monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains." []
synonym: "2-hydroxylauric acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy lauric acid" RELATED [LIPID MAPS:]
synonym: "2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302
is_a: CHEBI:10283

[Term]
id: CHEBI:36212
name: (R)-2-hydroxylauric acid
def: "The (R)-enantiomer of 2-hydroxylauric acid." []
synonym: "(R)-2-hydroxydodecoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxydoduodecylic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxydodecylic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxylaurostearic acid" RELATED [ChEBI:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36211

[Term]
id: CHEBI:36213
name: (S)-2-hydroxylauric acid
def: "The (S)-enantiomer of 2-hydroxylauric acid." []
synonym: "(S)-2-hydroxydoduodecylic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxylaurostearic acid" RELATED [ChEBI:]
synonym: "(S)-2-hydroxydodecoic acid" RELATED [ChEBI:]
synonym: "(S)-2-hydroxydodecylic acid" RELATED [ChEBI:]
synonym: "(S)-2-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36211

[Term]
id: CHEBI:36214
name: 4-hydroxylauric acid
def: "A hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4." []
synonym: "4-hydroxy-dodecanoic acid" RELATED [ChEBI:]
synonym: "4-hydroxy lauric acid" RELATED [LIPID MAPS:]
synonym: "gamma-Oxy-laurinsaeure" RELATED [ChEBI:]
synonym: "4-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:]
synonym: "3-Oxy-undecan-carbonsaeure-(1)" RELATED [ChEBI:]
synonym: "4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-dodecansaeure" RELATED [ChEBI:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC(O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35970
is_a: CHEBI:59554
is_a: CHEBI:24654
is_a: CHEBI:59202

[Term]
id: CHEBI:36215
name: (S)-4-hydroxylauric acid
def: "An optically active form of 4-hydroxylauric acid having (S)-configuration." []
synonym: "(4S)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-4-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(S)-(+)-4-hydroxylauric acid" RELATED [ChEBI:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@H](O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36214

[Term]
id: CHEBI:36216
name: (R)-4-hydroxylauric acid
def: "An optically active form of 4-hydroxylauric acid having (R)-configuration." []
synonym: "(R)-(+)-4-hydroxydodecanoic acid" RELATED [ChEBI:]
synonym: "(R)-(+)-4-hydroxylauric acid" RELATED [ChEBI:]
synonym: "(4R)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@@H](O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36214

[Term]
id: CHEBI:49519
name: 12-bromododecanoic acid
alt_id: CHEBI:30806
alt_id: CHEBI:49518
def: "A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position." []
synonym: "12-Brom-dodecansaeure" RELATED [ChEBI:]
synonym: "12-bromo-1-dodecanoic acid" RELATED [ChEBI:]
synonym: "12-Br 12:0" RELATED [ChEBI:]
synonym: "C12-Br 12:0" RELATED [ChEBI:]
synonym: "12-bromolauric acid" RELATED [ChEBI:]
synonym: "12-bromododecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23BrO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCCCBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYKBWYBUCFHYPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61709

[Term]
id: CHEBI:32368
name: undecanoic acid
def: "A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series." []
synonym: "n-undecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Undekansaeure" RELATED [ChEBI:]
synonym: "CH3-[CH2]9-COOH" RELATED [IUPAC:]
synonym: "UDA" RELATED [ChEBI:]
synonym: "undecylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "undecoic acid" RELATED [ChEBI:]
synonym: "undecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-decanecarboxylic acid" RELATED [ChEBI:]
synonym: "n-undecoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-undecylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hendecanoic acid" RELATED [ChEBI:]
synonym: "C11H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32369
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:46342
is_a: CHEBI:59554

[Term]
id: CHEBI:10580
name: gamma-undecanolactone
is_a: CHEBI:22950
relationship: has_parent_hydride CHEBI:46342
is_a: CHEBI:39418
is_a: CHEBI:59554

[Term]
id: CHEBI:36003
name: decenoic acid
def: "Any C10 monounsaturated fatty acid having a double bond in the carbon backbone." []
synonym: "C10:1" RELATED [ChEBI:]
synonym: "10:1" RELATED [ChEBI:]
synonym: "decenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "decenoic acids" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:59554
is_a: CHEBI:59202

[Term]
id: CHEBI:32380
name: cis-4-decenoic acid
def: "A decenoic acid having a cis- double bond at position 4." []
synonym: "cis-obtusilic acid" RELATED [ChEBI:]
synonym: "4-decenoic acid" RELATED [ChemIDplus:]
synonym: "(4Z)-dec-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-4-decenoic acid" RELATED [ChEBI:]
synonym: "dec-4c-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-4-decenoic acid" RELATED [ChemIDplus:]
synonym: "C10:1 (n-6)" RELATED [ChEBI:]
synonym: "cis-Delta(4)-decenoic acid" RELATED [ChEBI:]
synonym: "cis-Decen-4-saeure" RELATED [ChEBI:]
synonym: "10:1 (n-6)" RELATED [ChEBI:]
synonym: "Dec-4c-ensaeure" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKZKQTCECFWKBN-SREVYHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36003
relationship: is_conjugate_acid_of CHEBI:33161

[Term]
id: CHEBI:32381
name: caproleic acid
def: "A decenoic acid having the double bond at position 9." []
synonym: "Delta(9)-decenoic acid" RELATED [ChEBI:]
synonym: "9-decenoic acid" RELATED [ChemIDplus:]
synonym: "dec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36003
relationship: is_conjugate_acid_of CHEBI:33163

[Term]
id: CHEBI:50465
name: 2-decenoic acid
def: "A decenoic acid having its double bond in position 2." []
synonym: "C10:1" RELATED [ChEBI:]
synonym: "1-nonenylcarboxylic acid" RELATED [ChEBI:]
synonym: "Dec-2-en-saeure" RELATED [ChEBI:]
synonym: "10:1" RELATED [ChEBI:]
synonym: "dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Decensaeure" RELATED [ChEBI:]
synonym: "2-decenoic acids" RELATED [ChEBI:]
synonym: "dec-2-enoic acids" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36003

[Term]
id: CHEBI:50466
name: cis-2-decenoic acid
def: "A 2-decenoic acid having its double bond in the cis configuration." []
synonym: "(2Z)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-dec-2-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-2-decenoic acid" RELATED [ChEBI:]
synonym: "(Z)-dec-2-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-2-Decensaeure" RELATED [ChEBI:]
synonym: "C10:1,  n-8 cis" RELATED [ChEBI:]
synonym: "10:1,  n-8 cis" RELATED [ChEBI:]
synonym: "2-cis-decenoic acid" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50465

[Term]
id: CHEBI:50467
name: trans-2-decenoic acid
def: "A 2-decenoic acid having its double bond in the trans configuration." []
synonym: "2-trans-decenoic acid" RELATED [ChEBI:]
synonym: "trans-dec-2-enoic acid" RELATED [ChEBI:]
synonym: "(2E)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10:1,  n-8 trans" RELATED [ChEBI:]
synonym: "10:1,  n-8 trans" RELATED [ChEBI:]
synonym: "(2E)-decenoic acid" RELATED [ChEBI:]
synonym: "(E)-2-decenoic acid" RELATED [ChEBI:]
synonym: "(E)-2-Decensaeure" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-CMDGGOBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50465

[Term]
id: CHEBI:61200
name: 3-decenoic acid
def: "A decenoic acid having its double bond in the 3-position." []
synonym: "3-decenoic acids" RELATED [ChEBI:]
synonym: "dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10:1, n-7" RELATED [ChEBI:]
synonym: "dec-3-enoic acids" RELATED [ChEBI:]
synonym: "3-Decensaeure" RELATED [ChEBI:]
synonym: "10:1, n-7" RELATED [ChEBI:]
synonym: "Dec-3-ensaeure" RELATED [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPVUNKGURQKKKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36003

[Term]
id: CHEBI:37809
name: trans-dec-3-enoic acid
def: "A decenoic acid having a trans- double bond at position 3." []
synonym: "(3E)-dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-3-decenoic acid" RELATED [ChEBI:]
synonym: "dec-3t-enoic acid" RELATED [ChEBI:]
synonym: "10:1 (n-7)" RELATED [ChEBI:]
synonym: "trans-Decen-3-saeure" RELATED [ChEBI:]
synonym: "Dec-3t-ensaeure" RELATED [ChEBI:]
synonym: "C10:1 (n-7)" RELATED [ChEBI:]
synonym: "(E)-3-Decenoic acid" RELATED [ChemIDplus:]
synonym: "C10H18O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPVUNKGURQKKKX-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61200

[Term]
id: CHEBI:36151
name: heptenoic acid
def: "A C7, medium-chain fatty acid carrying a double bond at any position along the main chain." []
synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptenoic acids" RELATED [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:59554

[Term]
id: CHEBI:36152
name: 2-heptenoic acid
def: "A heptenoic acid with the double bond at position 2." []
synonym: "Hept-2-ensaeure" RELATED [ChEBI:]
synonym: "(1-hexenyl)carboxylic acid" RELATED [ChEBI:]
synonym: "7:1, n-5" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-heptenoic acid" RELATED [LIPID MAPS:]
synonym: "hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Hexylen-alpha-carbonsaeure" RELATED [ChEBI:]
synonym: "2-heptenoic acids" RELATED [ChEBI:]
synonym: "hept-2-enoic acids" RELATED [ChEBI:]
synonym: "C7:1, n-5" RELATED [ChEBI:]
synonym: "3-(n-butyl)acrylic acid" RELATED [ChEBI:]
synonym: "alpha.beta-Heptensaeure" RELATED [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36151

[Term]
id: CHEBI:36153
name: 2,6-dimethyl-5-methylenehept-2-enoic acid
def: "A monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5." []
synonym: "2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(=C)C(C)C)=C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZNKOKJSWBRPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:23285
name: cis-2,6-dimethyl-5-methylenehept-2-enoic acid
def: "A 2,6-dimethyl-5-methylenehept-2-enoic acid having Z-configuration." []
synonym: "(2Z)-2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=C)C\\C=C(\\C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZNKOKJSWBRPRJ-TWGQIWQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36153

[Term]
id: CHEBI:27050
name: trans-2,6-dimethyl-5-methylenehept-2-enoic acid
def: "A 2,6-dimethyl-5-methylenehept-2-enoic acid having E-configuration." []
synonym: "(2E)-2,6-dimethyl-5-methylenehept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=C)C\\C=C(/C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZNKOKJSWBRPRJ-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36153

[Term]
id: CHEBI:38364
name: trans-2-heptenoic acid
def: "A 2-heptenoic acid having the trans configuration." []
synonym: "(E)-2-heptenoic acid" RELATED [ChEBI:]
synonym: "C7:1, n-5 trans" RELATED [ChEBI:]
synonym: "7:1, n-5 trans" RELATED [ChEBI:]
synonym: "(2E)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-hept-2-enoic acid" RELATED [ChemIDplus:]
synonym: "trans-hept-2-enoic acid" RELATED [ChEBI:]
synonym: "Hept-2t-ensaeure" RELATED [ChEBI:]
synonym: "trans-Hept-2-ensaeure" RELATED [ChEBI:]
synonym: "trans-acide heptene-2-oique" RELATED [ChEBI:]
synonym: "hept-2t-enoic acid" RELATED [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36152

[Term]
id: CHEBI:34329
name: (2Z)-3-bromohept-2-enoic acid
def: "A hept-2-enoic acid carrying a bromo- substituent at C-3." []
synonym: "3-Bromo-2Z-heptenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(2Z)-3-Bromoheptenoic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Bromo-2Z-heptenoate" RELATED [KEGG COMPOUND:]
synonym: "(2Z)-3-bromohept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11BrO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C(Br)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWQSWMXYEPWSRT-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:25413
is_a: CHEBI:60692
is_a: CHEBI:36152

[Term]
id: CHEBI:38365
name: cis-2-heptenoic acid
def: "A 2-heptenoic acid having the cis configuration." []
synonym: "cis-hept-2-enoic acid" RELATED [ChEBI:]
synonym: "(2Z)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-hept-2-enoic acid" RELATED [ChEBI:]
synonym: "Hept-2c-ensaeure" RELATED [ChEBI:]
synonym: "cis-Hept-2-ensaeure" RELATED [ChEBI:]
synonym: "hept-2c-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-2-heptenoic acid" RELATED [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36152

[Term]
id: CHEBI:38363
name: hept-6-enoic acid
def: "A heptenoic acid with the double bond at position 6." []
synonym: "hept-6-enoic acids" RELATED [ChEBI:]
synonym: "6-heptenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-heptenoic acid" RELATED [LIPID MAPS:]
synonym: "6-heptenoic acids" RELATED [ChEBI:]
synonym: "epsilon-heptenoic acids" RELATED [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWNJOXUVHRXHSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36151

[Term]
id: CHEBI:38545
name: rosuvastatin
synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:]
synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:]
synonym: "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:35358
is_a: CHEBI:37143

[Term]
id: CHEBI:50452
name: 6-hydroxy-3-isopropenylheptanoic acid
def: "A branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position." []
synonym: "6-hydroxy-3-(1-methylethenyl)enanthic acid" RELATED [ChEBI:]
synonym: "6-hydroxy-3-(1-methylethenyl)heptanoic acid" RELATED [IUPAC:]
synonym: "6-hydroxy-3-isopropenylenanthic acid" RELATED [ChEBI:]
synonym: "6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CCC(CC(O)=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQYDFAGFKCSWGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:59554
is_a: CHEBI:35819

[Term]
id: CHEBI:52046
name: 7-methyl-3-oxooct-6-enoic acid
def: "A monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position." []
synonym: "7-Methyl-3-oxooct-6-ensaeure" RELATED [ChEBI:]
synonym: "7-Methyl-3-oxo-oct-6-ensaeure" RELATED [ChEBI:]
synonym: "7-methyl-3-oxo-6-octenoic acid" RELATED [ChEBI:]
synonym: "7-methyl-3-oxooct-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWAVSMHUXDEREV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:35819
is_a: CHEBI:59644
is_a: CHEBI:59554
is_a: CHEBI:25413

[Term]
id: CHEBI:23867
name: dodecenoic acid
def: "A C12, straight-chain fatty acid carrying a double bond at any position." []
synonym: "dodecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lauroleic acid" RELATED [ChEBI:]
synonym: "Dodecensaeure" RELATED [ChEBI:]
synonym: "C12:1" RELATED [ChEBI:]
synonym: "12:1" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:59202
is_a: CHEBI:59554

[Term]
id: CHEBI:38371
name: 2-dodecenoic acid
def: "A dodecenoic acid having its double bond at position 2." []
synonym: "2-Dodecensaeure" RELATED [ChEBI:]
synonym: "Dodec-2-ensaeure" RELATED [ChEBI:]
synonym: "2-dodecenoic acids" RELATED [ChEBI:]
synonym: "12:1" RELATED [NIST Chemistry WebBook:]
synonym: "dodec-2-enoic acids" RELATED [ChEBI:]
synonym: "dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12:1" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCC)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:37162
name: trans-2-dodecenoic acid
def: "The trans isomer of 2-dodecenoic acid." []
synonym: "12:1, n-10 trans" RELATED [ChEBI:]
synonym: "C12:1, n-10 trans" RELATED [ChEBI:]
synonym: "(E)-2-dodecenoic acid" RELATED [ChEBI:]
synonym: "trans-dodec-2-enoic acid" RELATED [ChEBI:]
synonym: "Dodecen-(2t)-saeure" RELATED [ChEBI:]
synonym: "2t-Dodecensaeure" RELATED [ChEBI:]
synonym: "trans-2-lauroleic acid" RELATED [ChEBI:]
synonym: "2-lauroleic acid" RELATED [LIPID MAPS:]
synonym: "(2E)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-ZHACJKMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38371

[Term]
id: CHEBI:38372
name: cis-2-dodecenoic acid
def: "The cis isomer of 2-dodecenoic acid." []
synonym: "(2Z)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12:1, n-10 cis" RELATED [ChEBI:]
synonym: "BDSF" RELATED [ChEBI:]
synonym: "2c-Dodecensaeure" RELATED [ChEBI:]
synonym: "Burkholderia diffusible signal factor" RELATED [ChEBI:]
synonym: "cis-Dodec-2-ensaeure" RELATED [ChEBI:]
synonym: "12:1, n-10 cis" RELATED [ChEBI:]
synonym: "cis-2-lauroleic acid" RELATED [ChEBI:]
synonym: "(Z)-2-dodecenoic acid" RELATED [ChEBI:]
synonym: "cis-dodec-2-enoic acid" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-KHPPLWFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38371

[Term]
id: CHEBI:38373
name: 3-dodecenoic acid
def: "A dodecenoic acid having its double bond at position 3." []
synonym: "C12:1, n-9" RELATED [ChEBI:]
synonym: "Dodecen-(3)-saeure" RELATED [ChEBI:]
synonym: "3-dodecenoic acids" RELATED [ChEBI:]
synonym: "3-Dodecensaeure" RELATED [ChEBI:]
synonym: "dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12:1, n-9" RELATED [ChEBI:]
synonym: "dodec-3-enoic acids" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:37207
name: cis-3-dodecenoic acid
def: "The cis-isomer of 3-dodecenoic acid" []
synonym: "Dodecen-(3)-saeure" RELATED [ChEBI:]
synonym: "(Z)-3-dodecenoic acid" RELATED [ChEBI:]
synonym: "C12:1, n-9 cis" RELATED [ChEBI:]
synonym: "(3Z)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-dodec-3-enoic acid" RELATED [ChEBI:]
synonym: "12:1, n-9 cis" RELATED [ChEBI:]
synonym: "(Z)-dodec-3-enoic acid" RELATED [ChEBI:]
synonym: "3-cis-Dodecen-carbonsaeure" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38373

[Term]
id: CHEBI:38374
name: trans-3-dodecenoic acid
def: "The trans-isomer of 3-dodecenoic acid." []
synonym: "(E)-3-dodecenoic acid" RELATED [ChEBI:]
synonym: "(3E)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-dodec-3-enoic acid" RELATED [ChEBI:]
synonym: "12:1, n-9 trans" RELATED [ChEBI:]
synonym: "C12:1, n-9 trans" RELATED [ChEBI:]
synonym: "trans-Dodecen-(3)-saeure" RELATED [ChEBI:]
synonym: "trans-dodec-3-enoic acid" RELATED [ChEBI:]
synonym: "3-trans-Dodecen-carbonsaeure" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38373

[Term]
id: CHEBI:38375
name: 9-dodecenoic acid
def: "A dodecenoic acid having its double bond in the 9-position." []
synonym: "dodec-9-enoic acid" RELATED [ChEBI:]
synonym: "9-lauroleic acid" RELATED [LIPID MAPS:]
synonym: "Dodec-9-ensaeure" RELATED [ChEBI:]
synonym: "C12:1, n-3" RELATED [ChEBI:]
synonym: "dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12:1, n-3" RELATED [ChEBI:]
synonym: "9-Dodecensaeure" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:38376
name: trans-dodec-9-enoic acid
def: "A 9-dodecenoic acid having trans-configuration." []
synonym: "(E)-9-dodecenoic acid" RELATED [ChEBI:]
synonym: "trans-Dodecensaeure" RELATED [ChEBI:]
synonym: "9t-Dodecensaeure" RELATED [ChEBI:]
synonym: "(9E)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-dodec-9-enoic acid" EXACT [ChEBI:]
synonym: "Dodec-9t-ensaeure" RELATED [ChEBI:]
synonym: "(E)-dodec-9-enoic acid" RELATED [ChEBI:]
synonym: "12:1, n-1 trans" RELATED [ChEBI:]
synonym: "C12:1, n-1 trans" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38375

[Term]
id: CHEBI:38377
name: cis-9-dodecenoic acid
def: "A 9-dodecenoic acid having cis-configuration." []
synonym: "dodec-9c-enoic acid" RELATED [ChEBI:]
synonym: "(9Z)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-dodec-9-enoic acid" RELATED [ChEBI:]
synonym: "12:1, n-3 cis" RELATED [ChEBI:]
synonym: "cis-dodec-9-enoic acid" RELATED [ChEBI:]
synonym: "lauroleic acid" RELATED [EuroFIR:]
synonym: "C12:1, n-3 cis" RELATED [ChEBI:]
synonym: "9Z-Dodecensaeure" RELATED [ChEBI:]
synonym: "9Z-dodecenoic acid" RELATED [ChEBI:]
synonym: "(Z)-9-dodecenoic acid" RELATED [ChEBI:]
synonym: "Dodec-9c-ensaeure" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38375

[Term]
id: CHEBI:19143
name: 12-oxo-cis-dodec-9-enoic acid
def: "A C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids." []
synonym: "(9Z)-12-oxododec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-oxo-9Z-dodecenoic acid" RELATED [ChEBI:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHXTOVLSZRTHJ-ALCCZGGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59644

[Term]
id: CHEBI:38379
name: 10-dodecenoic acid
def: "A dodecenoic acid having its double bond at position 10." []
synonym: "10-lauroleic acids" RELATED [ChEBI:]
synonym: "12:1, n-2" RELATED [ChEBI:]
synonym: "10-dodecenoic acids" RELATED [ChEBI:]
synonym: "dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-dodecenoic acid" EXACT [LIPID MAPS:]
synonym: "dodec-10-enoic acids" RELATED [ChEBI:]
synonym: "10-lauroleic acid" RELATED [LIPID MAPS:]
synonym: "C12:1, n-2" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:38378
name: trans-10-dodecenoic acid
def: "The trans isomer of 10-dodecenoic acid." []
synonym: "C12:1, n-2 trans" RELATED [ChEBI:]
synonym: "10t-lauroleic acid" RELATED [ChEBI:]
synonym: "Dodec-10t-ensaeure" RELATED [ChEBI:]
synonym: "12:1, n-2 trans" RELATED [ChEBI:]
synonym: "trans-dodec-10-enoic acid" RELATED [ChEBI:]
synonym: "10E-Dodecensaeure" RELATED [ChEBI:]
synonym: "dodec-10t-enoic acid" RELATED [ChEBI:]
synonym: "(E)-10-Dodecensaeure" RELATED [ChEBI:]
synonym: "(10E)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-10-dodecenoic acid" RELATED [ChEBI:]
synonym: "10E-dodecenoic acid" RELATED [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38379

[Term]
id: CHEBI:19144
name: 12-oxo-trans-10-dodecenoic acid
def: "A monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group." []
synonym: "Delta(10)-ODA" RELATED [ChemIDplus:]
synonym: "12-oxo-10t-C12:1" RELATED [ChEBI:]
synonym: "traumatin" RELATED [ChemIDplus:]
synonym: "12-oxo-trans-dodec-10-enoic acid" RELATED [ChEBI:]
synonym: "12-oxo-10t-12:1" RELATED [ChEBI:]
synonym: "(E)-12-oxododec-10-enoic acid" RELATED [ChEBI:]
synonym: "12-Oxo-dodec-10t-ensaeure" RELATED [ChEBI:]
synonym: "(10E)-12-oxododec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-oxo-10E-dodecenoic acid" RELATED [LIPID MAPS:]
synonym: "12-oxo-dodec-10t-enoic acid" RELATED [ChEBI:]
synonym: "12-oxo-(E)-10-dodecenoic acid" RELATED [ChEBI:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59554
is_a: CHEBI:59202
is_a: CHEBI:25413
is_a: CHEBI:59644

[Term]
id: CHEBI:38380
name: cis-10-dodecenoic acid
def: "The cis-isomer of 10-dodecenoic acid." []
synonym: "C12:1, n-2 cis" RELATED [ChEBI:]
synonym: "(Z)-10-Dodecensaeure" RELATED [ChEBI:]
synonym: "10Z-Dodecensaeure" RELATED [ChEBI:]
synonym: "Dodec-10c-ensaeure" RELATED [ChEBI:]
synonym: "(Z)-dodec-10-enoic acid" RELATED [ChEBI:]
synonym: "10c-lauroleic acid" RELATED [ChEBI:]
synonym: "(Z)-10-dodecenoic acid" RELATED [ChEBI:]
synonym: "cis-dodec-10-enoic acid" RELATED [ChEBI:]
synonym: "12:1, n-2 cis" RELATED [ChEBI:]
synonym: "10Z-dodecenoic acid" RELATED [ChEBI:]
synonym: "dodec-10c-enoic acid" RELATED [ChEBI:]
synonym: "(10Z)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38379

[Term]
id: CHEBI:38381
name: dodec-11-enoic acid
def: "A dodecenoic acid that has formula C12H22O2." []
synonym: "11-dodecenoic acid" RELATED [ChemIDplus:]
synonym: "11-lauroleic acid" RELATED [LIPID MAPS:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZZPOFFXKUVNSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:39448
name: undecenoic acid
def: "A C11, straight-chain fatty acid carrying a C=C double bond at any position." []
synonym: "undecylenic acid" RELATED [ChEBI:]
synonym: "Undecylensaeuren" RELATED [ChEBI:]
synonym: "undecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecenoic acids" RELATED [ChEBI:]
synonym: "undecylenic acids" RELATED [ChEBI:]
synonym: "Undecylensaeure" RELATED [ChEBI:]
synonym: "C11:1" RELATED [ChEBI:]
synonym: "11:1" RELATED [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:59202
is_a: CHEBI:59554

[Term]
id: CHEBI:35045
name: 10-undecenoic acid
def: "An undecenoic acid having its double bond in the 10-position." []
synonym: "undec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecen-10-saeure" RELATED [ChEBI:]
synonym: "omega-hendecenoic acid" RELATED [ChemIDplus:]
synonym: "acide 10-undecylique" RELATED [ChEBI:]
synonym: "10-Undecensaeure" RELATED [ChEBI:]
synonym: "10-hendecenoic acid" RELATED [ChemIDplus:]
synonym: "10-undecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "10-undecylenic acid" RELATED [NIST Chemistry WebBook:]
synonym: "undecen-10-acid-1" RELATED [NIST Chemistry WebBook:]
synonym: "omega-undecenoic acid" RELATED [ChemIDplus:]
synonym: "acide 10-undecanoique" RELATED [IUPAC:]
synonym: "undecelinic acid" RELATED [ChEBI:]
synonym: "acido 10-undecenoico" RELATED [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39448

[Term]
id: CHEBI:39449
name: 2-undecenoic acid
def: "An undecenoic acid having its double bond in the 2-position." []
synonym: "2-Undecensaeure" RELATED [ChEBI:]
synonym: "2-undecenoic acid" EXACT [ChemIDplus:]
synonym: "2-hendecenoic acid" RELATED [LIPID MAPS:]
synonym: "11:1, n-9" RELATED [ChEBI:]
synonym: "acido 2-undecenoico" RELATED [ChEBI:]
synonym: "2-undecenoic acids" RELATED [ChEBI:]
synonym: "undec-2-enoic acids" RELATED [ChEBI:]
synonym: "2-hendecenoic acids" RELATED [ChEBI:]
synonym: "Undecen-2-saeure" RELATED [ChEBI:]
synonym: "Undec-2-ensaeure" RELATED [ChEBI:]
synonym: "C11:1, n-9" RELATED [ChEBI:]
synonym: "acide 2-undecenoique" RELATED [ChEBI:]
synonym: "2-Undecensaeuren" RELATED [ChEBI:]
synonym: "undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39448

[Term]
id: CHEBI:39450
name: trans-undec-2-enoic acid
def: "A 2-undecenoic acid that has formula C11H20O2." []
synonym: "(2E)-2-undecenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-undecenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39449

[Term]
id: CHEBI:39451
name: cis-undec-2-enoic acid
def: "A 2-undecenoic acid that has formula C11H20O2." []
synonym: "(2Z)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39449

[Term]
id: CHEBI:39453
name: 9-undecenoic acid
def: "An undecenoic acid having its double bond in the 9-position." []
synonym: "undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecen-9-saeure" RELATED [ChEBI:]
synonym: "C11:1, n-2" RELATED [ChEBI:]
synonym: "9-undecenoic acids" RELATED [LIPID MAPS:]
synonym: "9-hendecenoic acid" RELATED [LIPID MAPS:]
synonym: "Undec-9-ensaeure" RELATED [ChEBI:]
synonym: "9-Undecensaeure" RELATED [ChEBI:]
synonym: "11:1, n-2" RELATED [ChEBI:]
synonym: "undec-9-enoic acids" RELATED [ChEBI:]
synonym: "acide 9-undecenoique" RELATED [ChEBI:]
synonym: "acido 9-undecenoico" RELATED [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39448

[Term]
id: CHEBI:39452
name: trans-9-undecenoic acid
def: "The trans-isomer of 9-undecenoic acid." []
synonym: "(E)-9-undecenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C11:1, n-2 trans" RELATED [ChEBI:]
synonym: "Undec-9t-ensaeure" RELATED [ChEBI:]
synonym: "(9E)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-undec-9-enoic acid" RELATED [ChEBI:]
synonym: "trans-9-undecenoic acid" EXACT [ChEBI:]
synonym: "trans-Delta(9)-Undecylensaeure" RELATED [ChEBI:]
synonym: "trans-undec-9-enoic acid" RELATED [ChEBI:]
synonym: "trans-Delta(9)-Undecensaeure" RELATED [ChEBI:]
synonym: "undec-9t-enoic acid" RELATED [ChEBI:]
synonym: "11:1, n-2 trans" RELATED [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39453

[Term]
id: CHEBI:39454
name: cis-9-undecenoic acid
def: "The cis-isomer of 9-undecenoic acid." []
synonym: "11:1, n-2 cis" RELATED [ChEBI:]
synonym: "cis-Delta(9)-Undecylensaeure" RELATED [ChEBI:]
synonym: "cis-Delta(9)-Undecensaeure" RELATED [ChEBI:]
synonym: "(Z)-undec-9-enoic acid" RELATED [ChEBI:]
synonym: "undec-9c-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-9-undecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-undec-9-enoic acid" RELATED [ChEBI:]
synonym: "C11:1, n-2 cis" RELATED [ChEBI:]
synonym: "cis-9-undecenoic acid" EXACT [ChEBI:]
synonym: "Undec-9c-ensaeure" RELATED [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39453

[Term]
id: CHEBI:59644
name: oxo fatty acid
def: "Any fatty acid containing at least one aldehydic or ketonic group in addition to the carboxylic acid group." []
synonym: "oxo fatty acids" RELATED [ChEBI:]
is_a: CHEBI:25754
is_a: CHEBI:35366

[Term]
id: CHEBI:28710
name: 3-hydroxy-3-methyl-2-oxopentanoic acid
alt_id: CHEBI:20041
alt_id: CHEBI:1523
def: "A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid." []
synonym: "3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-3-methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:53338
is_a: CHEBI:59644
is_a: CHEBI:24654

[Term]
id: CHEBI:53335
name: (S)-3-hydroxy-3-methyl-2-oxopentanoic acid
def: "The S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." []
synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28710
relationship: is_conjugate_acid_of CHEBI:27765

[Term]
id: CHEBI:34008
name: (R)-3-hydroxy-3-methyl-2-oxopentanoic acid
def: "The (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." []
synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:49257
is_a: CHEBI:28710

[Term]
id: CHEBI:50576
name: 3-oxostearic acid
def: "A compound formally derived by from stearic acid by carbonylating C-13." []
synonym: "3-ketostearic acid" RELATED [ChEBI:]
synonym: "3-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto stearic acid" RELATED [LIPID MAPS:]
synonym: "C18H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQGGUZWHNVQJMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:59644

[Term]
id: CHEBI:37251
name: 3-oxopalmitic acid
def: "An oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis." []
synonym: "3-keto palmitic acid" RELATED [LIPID MAPS:]
synonym: "3-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASICPMTWQSESKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:15904
is_a: CHEBI:59644

[Term]
id: CHEBI:29024
name: 4-methyl-3-oxopentanoic acid
alt_id: CHEBI:18673
alt_id: CHEBI:1621
def: "A valeric acid derivative carrying an oxo group substituent at C-3." []
synonym: "beta-Ketoisocaproate" RELATED [KEGG COMPOUND:]
synonym: "beta-Ketoisocaproic acid" RELATED [KEGG COMPOUND:]
synonym: "4-methyl-3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-oxo-4-methylpentanoic aicd" RELATED [ChEBI:]
synonym: "beta-oxo-4-methylcaproic aicd" RELATED [ChEBI:]
synonym: "3-Oxo-4-methylpentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXLSKTZECNUVIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:35819
is_a: CHEBI:59644
relationship: is_conjugate_acid_of CHEBI:62222

[Term]
id: CHEBI:52421
name: 3-oxohexacosanoic acid
def: "A hexacosanoic acid derivative carrying a beta-oxo substituent." []
synonym: "3-oxohexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocerotic acid" RELATED [ChEBI:]
synonym: "beta-oxohexacosanoic acid" RELATED [ChEBI:]
synonym: "beta-oxocerotic acid" RELATED [ChEBI:]
synonym: "C26H50O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJQXMTFEXFYZCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:59644
is_a: CHEBI:27283

[Term]
id: CHEBI:37270
name: 3-oxotetradecanoic acid
def: "A C14, long-chain fatty acid carrying an oxo- group at position 3." []
synonym: "3-oxotetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxomyristic acid" RELATED [ChEBI:]
synonym: "C14H26O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLKOZYOVXNPWGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:59644
is_a: CHEBI:15904

[Term]
id: CHEBI:25799
name: oxopentanoic acid
def: "A C5 fatty acid carrying an oxo group at any position." []
synonym: "oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59644

[Term]
id: CHEBI:33033
name: 2-oxopentanoic acid
alt_id: CHEBI:1262
alt_id: CHEBI:19754
def: "An oxopentanoic acid that has formula C5H8O3." []
synonym: "alpha-Ketovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "2-Oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketovaleric acid" RELATED [ChEBI:]
synonym: "2-oxovaleric acid" RELATED [ChemIDplus:]
synonym: "2-ketopentanoic acid" RELATED [ChemIDplus:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:25799
relationship: is_conjugate_acid_of CHEBI:28644

[Term]
id: CHEBI:48430
name: 4-methyl-2-oxopentanoic acid
alt_id: CHEBI:41619
alt_id: CHEBI:1891
def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "4-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyl-2-oxovaleric acid" RELATED [ChemIDplus:]
synonym: "alpha-ketoisocaproic acid" RELATED [ChemIDplus:]
synonym: "2-OXO-4-METHYLPENTANOIC ACID" RELATED [PDBeChem:]
synonym: "4-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17865
is_a: CHEBI:35910

[Term]
id: CHEBI:27401
name: 3-oxopentanoic acid
alt_id: CHEBI:1648
def: "An oxopentanoic acid that has formula C5H8O3." []
synonym: "3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxovaleric acid" RELATED [ChEBI:]
synonym: "3-Oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHSUFDYFOHSYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:20177
is_a: CHEBI:25799

[Term]
id: CHEBI:28771
name: alpha-licanic acid
alt_id: CHEBI:10297
alt_id: CHEBI:22461
def: "A polyunsaturated, straight-chain oxo fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent." []
synonym: "alpha-Licansaeure" RELATED [ChEBI:]
synonym: "4-Oxo-octadeca-9c,11t,13t-triensaeure" RELATED [ChEBI:]
synonym: "4-Oxo-9c,11t,13t-octadecatriensaeure" RELATED [ChEBI:]
synonym: "4-oxo-octadeca-9c,11t,13t-trienoic acid" RELATED [ChEBI:]
synonym: "4-Oxo-cis9,trans11,trans13-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(Z,E,E)-4-oxooctadeca-9,11,13-trienoic acid" RELATED [ChEBI:]
synonym: "(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxo-9,11,13-octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Licanic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C\\C=C\\C=C/CCCCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTRGDWOPRCXRET-WPOADVJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35950
is_a: CHEBI:59644
is_a: CHEBI:15904
is_a: CHEBI:26208
is_a: CHEBI:59202

[Term]
id: CHEBI:52651
name: leptomycin
def: "A complex, very long chain, polyunsaturated fatty acid whose core structure comprises 8-oxononadeca-2,10,12,16,18-pentaenoic acid having methyl substituents at positions 3, 5, 7, 9, 11 and 15 and a 3,6-dihydropyran-6-one-2-yl group at position 19." []
synonym: "leptomycins" RELATED [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:27283
is_a: CHEBI:35819
is_a: CHEBI:26208
is_a: CHEBI:59644
is_a: CHEBI:24654

[Term]
id: CHEBI:52646
name: leptomycin B
def: "A leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17." []
synonym: "Antibiotic PD 114720" RELATED [ChEBI:]
synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "LMB" RELATED [ChEBI:]
synonym: "ATS 1287B" RELATED [ChEBI:]
synonym: "antibiotic ATS 1287B" RELATED [ChEBI:]
synonym: "Antibiotic CI 940" RELATED [ChemIDplus:]
synonym: "Antibiotic CL 1957A" RELATED [ChemIDplus:]
synonym: "C33H48O6" RELATED FORMULA [ChEBI:]
synonym: "CCC(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YACHGFWEQXFSBS-XYERBDPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52651

[Term]
id: CHEBI:52650
name: leptomycin A
def: "A leptomycin having all-trans double bonds and a seventh methyl substituent at position 17." []
synonym: "Antibiotic ATS 1287A" RELATED [ChEBI:]
synonym: "(2E,10E,12E,16Z,18E)-(R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-((2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid" RELATED [ChEBI:]
synonym: "Jildamycin" RELATED [ChemIDplus:]
synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic PD 118607" RELATED [ChEBI:]
synonym: "C32H46O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O)\\C=C(C)\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QECBVZBMGUAZDL-JSADDXMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52651

[Term]
id: CHEBI:61704
name: oxoeicosatetraenoic acid
def: "Any C20 polyunsaturated fatty acid having four double bonds and at least one oxo group." []
synonym: "oxoicosatetraenoic acids" RELATED [ChEBI:]
synonym: "keto-ETE" RELATED [ChEBI:]
synonym: "oxoeicosatetraenoic acids" RELATED [ChEBI:]
synonym: "ketoeicosatetraenoic acids" RELATED [ChEBI:]
synonym: "oxoETEs" RELATED [ChEBI:]
synonym: "oxoETE" RELATED [ChEBI:]
synonym: "oxo-ETE" RELATED [ChEBI:]
synonym: "oxoicosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketoeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "keto-ETEs" RELATED [ChEBI:]
synonym: "oxo-ETEs" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:59644

[Term]
id: CHEBI:15559
name: 15-oxo-ETE
alt_id: CHEBI:19155
alt_id: CHEBI:11326
alt_id: CHEBI:761
def: "An oxoeicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15." []
synonym: "15-Oxo-ETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:]
synonym: "15-Kete" RELATED [ChemIDplus:]
synonym: "(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "15-OxoETE" RELATED [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGJTUEISKATQSM-USWFWKISSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57410
is_a: CHEBI:61704

[Term]
id: CHEBI:52449
name: 5-oxo-ETE
alt_id: CHEBI:52287
alt_id: CHEBI:34460
alt_id: CHEBI:60950
alt_id: CHEBI:120616
def: "An oxoeicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds." []
synonym: "5-oxo, 6t,8c,11c,14c-20:4" RELATED [ChEBI:]
synonym: "5-ketoeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5-oxo-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5-keto-ETE" RELATED [ChEBI:]
synonym: "(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-OxoETE" RELATED [KEGG COMPOUND:]
synonym: "5-Oxoicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5-Oxoeicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:]
synonym: "5-Oxo-icosa-6,8,11,14-tetraenoic acid" RELATED [ChEMBL:]
synonym: "C20H30O3" RELATED FORMULA [ChEBI:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEASLHGILYBXFO-XTDASVJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61704

[Term]
id: CHEBI:34151
name: 12-oxo-ETE
def: "An oxoeicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds." []
synonym: "12-keto-ETE" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,14Z)-12-oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "12-oxo, 5c,8c,10t,14c-20:4" RELATED [ChEBI:]
synonym: "12-OxoETE" RELATED [KEGG COMPOUND:]
synonym: "12-oxo-ETE" EXACT [LIPID MAPS:]
synonym: "12-ketoeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12-KETE" RELATED [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GURBRQGDZZKITB-VXBMJZGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61704

[Term]
id: CHEBI:27814
name: 12-dehydro-leukotriene B4
alt_id: CHEBI:742
alt_id: CHEBI:19140
def: "A C20 polyunsaturated fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group." []
synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5(S)-hydroxy-12-oxo-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "12-Oxoleukotriene B4" RELATED [ChemIDplus:]
synonym: "12-oxo-LTB4" RELATED [LIPID MAPS:]
synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "12-Oxo-ltb4" RELATED [ChemIDplus:]
synonym: "5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12-Keto-LTB4" RELATED [KEGG COMPOUND:]
synonym: "12-Keto-leukotriene B4" RELATED [KEGG COMPOUND:]
synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJVWVCVZWMJXOK-NOJHDUNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:59644

[Term]
id: CHEBI:24654
name: hydroxy fatty acid
def: "Any fatty acid carrying one or more hydroxy substituents." []
synonym: "hydroxy fatty acids" RELATED [LIPID MAPS:]
is_a: CHEBI:35868
is_a: CHEBI:35366

[Term]
id: CHEBI:28592
name: ricinoleic acid
alt_id: CHEBI:26575
alt_id: CHEBI:8854
def: "A straight-chain, 18:1, long-chain fatty acid having a cis- double bond at position 9 and an R-oriented hydroxy group at position 12." []
synonym: "(Z,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:]
synonym: "12-OH 9c-18:1" RELATED [ChEBI:]
synonym: "ricinolic acid" RELATED [ChemIDplus:]
synonym: "12-hydroxyoleic acid" RELATED [ChemIDplus:]
synonym: "(cis,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:]
synonym: "Ricinolsaeure" RELATED [ChEBI:]
synonym: "(9Z,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Hydroxy-9-octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Ricinoleic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBHHMMIMDMUBKC-QJWNTBNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59202
is_a: CHEBI:15904
is_a: CHEBI:25413
is_a: CHEBI:24654

[Term]
id: CHEBI:17314
name: 13-hydroxydocosanoic acid
alt_id: CHEBI:750
alt_id: CHEBI:19147
def: "A C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications." []
synonym: "13-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HDA" RELATED [ChEBI:]
synonym: "13-Hydroxydocosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYCZEMFWXYCUSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
relationship: is_conjugate_acid_of CHEBI:11320
is_a: CHEBI:27283

[Term]
id: CHEBI:24684
name: hydroxybutyric acid
def: "Any compound comprising a butyric acid core carrying at least one hydroxy substituent." []
synonym: "hydroxybutanoic acids" RELATED [ChEBI:]
synonym: "hydroxybutyric acids" RELATED [ChEBI:]
synonym: "hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:30830
name: 4-hydroxybutyric acid
alt_id: CHEBI:20402
alt_id: CHEBI:386065
alt_id: CHEBI:1860
def: "A four-membered omega-hydroxybutyric acid." []
synonym: "3-carboxypropoxy acid" RELATED [ChEBI:]
synonym: "Xyrem" RELATED [DrugBank:]
synonym: "4-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "4-hydroxy-butyric acid" RELATED [LIPID MAPS:]
synonym: "Gamma Hydroxybutyric Acid" RELATED [DrugBank:]
synonym: "GHB" RELATED [DrugBank:]
synonym: "oxy-n-butyric acid" RELATED [ChEBI:]
synonym: "gamma-Hydroxybutyric acid" RELATED [DrugBank:]
synonym: "4-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35970
is_a: CHEBI:10615
is_a: CHEBI:26666
is_a: CHEBI:39418
is_a: CHEBI:24684
relationship: is_conjugate_base_of CHEBI:16724

[Term]
id: CHEBI:1148
name: 2-hydroxybutyric acid
alt_id: CHEBI:675746
def: "A hydroxybutyric acid having the hydroxyl group at the 2-position; urinary secretion of which is increased with alcohol ingestion or hard physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals." []
synonym: "alpha-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "2-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxybutanoic acid" RELATED [ChEBI:]
synonym: "2-Hydroxybutyric acid" EXACT [ChEMBL:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24684
is_a: CHEBI:49302

[Term]
id: CHEBI:50612
name: (R)-2-hydroxybutyric acid
def: "A 2-hydroxybutyric acid that has formula C4H8O3." []
synonym: "(2R)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1148

[Term]
id: CHEBI:50613
name: (S)-2-hydroxybutyric acid
def: "A 2-hydroxybutyric acid that has formula C4H8O3." []
synonym: "(2S)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1148

[Term]
id: CHEBI:20067
name: 3-hydroxybutyric acid
def: "A straight-chain C4 beta-hydroxy fatty acid, comprising a butyric acid core with a hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics." []
synonym: "beta-hydroxybutanoic acid" RELATED [ChEBI:]
synonym: "3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxybutyric acid" RELATED [ChemIDplus:]
synonym: "3-Hydroxybuttersaeure" RELATED [ChemIDplus:]
synonym: "betaHBA" RELATED [ChEBI:]
synonym: "beta-Hydroxybuttersaeure" RELATED [ChemIDplus:]
synonym: "BHBA" RELATED [ChEBI:]
synonym: "beta-hydroxy-n-butyric acid" RELATED [ChemIDplus:]
synonym: "(1)-3-Hydroxybutyric acid" RELATED [ChemIDplus:]
synonym: "3 HBA" RELATED [ChemIDplus:]
synonym: "3-OH-butyric acid" RELATED [ChEBI:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:37054
is_a: CHEBI:24684
is_a: CHEBI:24654
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:17066
name: (R)-3-hydroxybutyric acid
alt_id: CHEBI:322
alt_id: CHEBI:18666
def: "The R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics." []
synonym: "(R)-(-)-beta-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "D-3-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "3-D-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-(-)-3-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "3-delta-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "(R)-3-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-3-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:10983
is_a: CHEBI:24654
is_a: CHEBI:20067

[Term]
id: CHEBI:17290
name: (S)-3-hydroxybutyric acid
alt_id: CHEBI:18748
alt_id: CHEBI:393
def: "The S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression." []
synonym: "(S)-3HB" RELATED [ChEBI:]
synonym: "(S)-3-hydroxybutanoic acid" RELATED [ChEBI:]
synonym: "S3HB" RELATED [ChEBI:]
synonym: "(+)-3-hydroxy-n-butyric acid" RELATED [ChEBI:]
synonym: "L-(+)-2-methylhydracrylic acid" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "(S)-3-Hydroxybutyric acid" EXACT [ChemIDplus:]
synonym: "(3S)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11047
is_a: CHEBI:20067

[Term]
id: CHEBI:10615
name: omega-hydroxy fatty acid
def: "Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega)." []
synonym: "omega-hydroxy fatty acids" RELATED [ChEBI:]
synonym: "omega-Hydroxy fatty acid" EXACT [KEGG COMPOUND:]
synonym: "CH2O3(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24654

[Term]
id: CHEBI:45564
name: 5-hydroxypentanoic acid
alt_id: CHEBI:37122
alt_id: CHEBI:45561
def: "An omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5." []
synonym: "omega-hydroxyvaleric acid" RELATED [ChEBI:]
synonym: "5-Hydroxy-valeriansaeure" RELATED [ChEBI:]
synonym: "omega-hydroxypentanoic acid" RELATED [ChEBI:]
synonym: "5-Hydroxy-pentansaeure" RELATED [ChEBI:]
synonym: "4-Oxy-butan-carbonsaeure" RELATED [ChEBI:]
synonym: "5-hydroxyvaleric acid" RELATED [ChemIDplus:]
synonym: "5-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-hydroxyvaleric acid" RELATED [ChEBI:]
synonym: "delta-hydroxypentanoic acid" RELATED [ChemIDplus:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10615
relationship: is_conjugate_acid_of CHEBI:16230
is_a: CHEBI:59202
is_a: CHEBI:37125

[Term]
id: CHEBI:55328
name: juniperic acid
def: "A C16 omega-hydroxy fatty acid and key monomer of cutin in the plant cuticle." []
synonym: "Juniperic acid" EXACT [ChemIDplus:]
synonym: "omega-Hydroxypalmitic acid" RELATED [ChemIDplus:]
synonym: "16-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-OH 16:0" RELATED [ChEBI:]
synonym: "16-hydroxy-hexadecanoic acid" RELATED [LIPID MAPS:]
synonym: "16-Hydroxyhexadecanoic acid" RELATED [ChemIDplus:]
synonym: "16-hydroxypalmitic acid" RELATED [ChEBI:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10615
relationship: is_conjugate_acid_of CHEBI:55329
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:10283
name: 2-hydroxy fatty acid
def: "Any fatty acid with a hydroxy functional group in the alpha- or 2-position." []
synonym: "2-OH fatty acid" RELATED [ChEBI:]
synonym: "alpha-OH fatty acids" RELATED [ChEBI:]
synonym: "alpha-hydroxy fatty acids" RELATED [ChEBI:]
synonym: "2-OH fatty acids" RELATED [ChEBI:]
synonym: "alpha-OH fatty acid" RELATED [ChEBI:]
synonym: "2-hydroxy fatty acids" RELATED [ChEBI:]
synonym: "alpha-Hydroxy fatty acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-hydroxy fatty acid" RELATED [ChEBI:]
synonym: "C2H3O3R(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24654
is_a: CHEBI:49302

[Term]
id: CHEBI:37258
name: 2-hydroxyphytanic acid
def: "An alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders." []
synonym: "alpha-hydroxyphytanic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Hydroxyphytanic acid" RELATED [ChemIDplus:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10283

[Term]
id: CHEBI:55536
name: (2R,3S)-2-hydroxy-3-methylpentanoic acid
def: "A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD)." []
synonym: "HMVA" RELATED [ChEBI:]
synonym: "(2R,3S)-HMVA" RELATED [ChEBI:]
synonym: "(2R,3S)-2-hydroxy-3-methylvaleric acid" RELATED [ChEBI:]
synonym: "(2R,3S)-2-hydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RILPIWOPNGRASR-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55537
is_a: CHEBI:10283

[Term]
id: CHEBI:59783
name: 2-hydroxy-4-methylvaleric acid
def: "A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome." []
synonym: "2-Hydroxy-4-methylpentanoic acid" RELATED [ChemIDplus:]
synonym: "Leucic acid" RELATED [ChemIDplus:]
synonym: "alpha-Hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "leucinic acid" RELATED [ChEBI:]
synonym: "2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "2-hydroxyisohexanoic acid" RELATED [ChEBI:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10283
is_a: CHEBI:35819

[Term]
id: CHEBI:44510
name: (S)-2-hydroxy-4-methylpentanoic acid
alt_id: CHEBI:39675
alt_id: CHEBI:44506
def: "The (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites." []
synonym: "(S)-leucic acid" RELATED [ChEBI:]
synonym: "(S)-2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "L-alpha-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "L-2-Hydroxy-4-methylvaleric acid" RELATED [ChemIDplus:]
synonym: "L-leucic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:]
synonym: "L-2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(S)-2-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:]
synonym: "(+)-alpha-Hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(+)-2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-4-methylpentanoic acid" RELATED [PDBeChem:]
synonym: "2-HYDROXY-4-METHYL-PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59783
is_a: CHEBI:17375

[Term]
id: CHEBI:55534
name: (R)-2-hydroxy-4-methylpentanoic acid
def: "The (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD." []
synonym: "D-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-4-methyl-D-valeric acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:]
synonym: "alpha-Hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "D-2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxyisocaproic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "leucic acid" RELATED [ChEBI:]
synonym: "delta-leucic acid" RELATED [ChEBI:]
synonym: "(R)-leucic acid" RELATED [ChEBI:]
synonym: "D-leucic acid" RELATED [ChEBI:]
synonym: "(R)-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:]
synonym: "D-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55535
is_a: CHEBI:59783

[Term]
id: CHEBI:18355
name: 2-hydroxypenta-2,4-dienoic acid
alt_id: CHEBI:19594
def: "A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA)." []
synonym: "HPD" RELATED [ChEBI:]
synonym: "2-hydroxy-2,4-pentadienoic acid" RELATED [ChEBI:]
synonym: "2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:37319
is_a: CHEBI:10283

[Term]
id: CHEBI:1113
name: cis-2-hydroxypenta-2,4-dienoic acid
def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." []
synonym: "cis-2-Hydroxypenta-2,4-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C/C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18355
relationship: is_conjugate_acid_of CHEBI:60886

[Term]
id: CHEBI:48643
name: trans-2-hydroxypenta-2,4-dienoic acid
def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." []
synonym: "(2Z)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\O)=C\\C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18355

[Term]
id: CHEBI:49175
name: 2-hydroxy-3-methylhexadecanoic acid
def: "A branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3." []
synonym: "2-hydroxy-3-methylpalmitic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNRNFABXNZGOFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:10283
is_a: CHEBI:35819

[Term]
id: CHEBI:49174
name: 2-hydroxy-3-methylhexadecanoyl-CoA
def: "The 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme A" RELATED [ChEBI:]
synonym: "C38H68N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOYKDOHWNYIPQD-MYAUCQMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49173
relationship: is_conjugate_acid_of CHEBI:58784

[Term]
id: CHEBI:50129
name: acetonic acid
def: "A branched-chain fatty acid composed of propionic acid having methyl and hydroxy substituents at the 2-position." []
synonym: "2-Hydroxy-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-2-methylpropionsaeure" RELATED [ChEBI:]
synonym: "acide 2-hydroxy-2-methylpropanoique" RELATED [ChEBI:]
synonym: "2-Hydroxyisobutyric acid" RELATED [ChemIDplus:]
synonym: "2-methyl-2-hydroxypropanoic acid" RELATED [ChEBI:]
synonym: "Acetonic acid" EXACT [ChemIDplus:]
synonym: "2-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxy-alpha-methylpropionic acid" RELATED [ChEBI:]
synonym: "2-Methyl-2-hydroxypropionsaeure" RELATED [ChEBI:]
synonym: "2-Methyllactic acid" RELATED [ChemIDplus:]
synonym: "acido 2-hidroxi-2-metilpropionico" RELATED [ChEBI:]
synonym: "Hydroxydimethylacetic acid" RELATED [ChEBI:]
synonym: "alpha-hydroxyisobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "HIBA" RELATED [ChEBI:]
synonym: "C4H8O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWLBGMIXKSTLSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:10283
is_a: CHEBI:26666
is_a: CHEBI:35819

[Term]
id: CHEBI:61302
name: cerebronic acid
def: "A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent." []
synonym: "2-hydroxytetraeicosanoic acid" RELATED [ChEBI:]
synonym: "Cerebronsaeure" RELATED [ChEBI:]
synonym: "2-hydroxylignoceric acid" RELATED [ChEBI:]
synonym: "2-hydroxytetraicosanoic acid" RELATED [ChEBI:]
synonym: "2-hydroxytetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-tetracosansaeure" RELATED [ChEBI:]
synonym: "acide cerebronique" RELATED [ChEBI:]
synonym: "C24H48O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSUOLNSQHLHDAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59202
is_a: CHEBI:10283

[Term]
id: CHEBI:45478
name: ricinelaidic acid
alt_id: CHEBI:30822
alt_id: CHEBI:45476
def: "A straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12." []
synonym: "(R)-Ricinelaidinsaeure" RELATED [ChEBI:]
synonym: "12-hydroxyelaidic acid" RELATED [ChEBI:]
synonym: "rechtsdrehende trans-12-Hydroxy-9-octadecensaeure" RELATED [ChEBI:]
synonym: "12-OH 9t-18:1" RELATED [ChEBI:]
synonym: "D-12-Hydroxy-octadec-9t-ensaeure" RELATED [ChEBI:]
synonym: "(E,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:]
synonym: "(trans,R)-12-hydroxyoctadec-9-enoic acid" RELATED [ChEBI:]
synonym: "(R)-ricinelaidic acid" RELATED [ChEBI:]
synonym: "(9E,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBHHMMIMDMUBKC-XLNAKTSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:15904
is_a: CHEBI:25413
is_a: CHEBI:59202

[Term]
id: CHEBI:59270
name: 2-hydroxymyristic acid
def: "A derivative of myristic acid having a hydroxy substituent at C-2." []
synonym: "alpha-hydroxy-n-tetradecylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-hydroxymyristic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H28O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYZJYKOZGGEXSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:28724
name: 9,10-dihydroxystearic acid
alt_id: CHEBI:20815
alt_id: CHEBI:2329
def: "A hydroxy-fatty acid formally derived from stearic acid by hydroxy substitution at positions 9 and 10." []
synonym: "Dioxystearinsaeure" RELATED [ChemIDplus:]
synonym: "9,10-DHSA" RELATED [ChEBI:]
synonym: "DHSA" RELATED [ChEBI:]
synonym: "9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-diOH C18:0" RELATED [ChEBI:]
synonym: "9,10-Dihydroxystearinsaeure" RELATED [ChemIDplus:]
synonym: "9,10-diOH 18:0" RELATED [ChEBI:]
synonym: "9,10-dihydroxystearic acid" EXACT [ChEBI:]
synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC(O)C(O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VACHUYIREGFMSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
is_a: CHEBI:24654
relationship: is_conjugate_acid_of CHEBI:20816

[Term]
id: CHEBI:49254
name: (9S,10S)-9,10-dihydroxystearic acid
def: "The (9S,10S)-9,10-dihydroxy derivative of stearic acid." []
synonym: "(S,S)-9,10-dihydroxystearic acid" RELATED [ChEBI:]
synonym: "(9S,10S)-dihydroxdyoctadecanoic acid" RELATED [ChEBI:]
synonym: "(9S,10S)-dihydroxystearic acid" RELATED [ChEBI:]
synonym: "(9S,10S)-9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58797
is_a: CHEBI:28724

[Term]
id: CHEBI:37084
name: 3-hydroxyisovaleric acid
def: "A 5-carbon branched-chain saturated fatty acid. Used as indicator of biotin deficiency." []
synonym: "beta-hydroxy-beta-methylbutyric acid" RELATED [ChEBI:]
synonym: "Hmb-d6" RELATED [ChemIDplus:]
synonym: "3-hydroxy-isovaleric acid" RELATED [ChEBI:]
synonym: "3-OH-isovaleric acid" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxyisovaleric acid" RELATED [ChemIDplus:]
synonym: "HMB" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutyric acid" RELATED [ChEBI:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXFYFNCPONWUHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:39417
is_a: CHEBI:24654
is_a: CHEBI:39418

[Term]
id: CHEBI:59845
name: 3-hydroxy fatty acid
def: "Any fatty acid with a hydroxy functional group in the beta- or 3-position. beta-hydroxy fatty acids accumulate during cardiac hypoxia, and can also be used as chemical markers of bacterial endotoxins." []
synonym: "beta-OH fatty acid" RELATED [ChEBI:]
synonym: "3-OH fatty acid" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acids" RELATED [ChEBI:]
synonym: "beta-OH fatty acids" RELATED [ChEBI:]
synonym: "3-OH fatty acids" RELATED [ChEBI:]
synonym: "beta-hydroxy fatty acid" RELATED [ChEBI:]
synonym: "3-hydroxy fatty acids" RELATED [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:37248
name: 3-hydroxypalmitic acid
def: "A hydroxy-fatty acid obtained by hydroxylation of C3 of palmitic acid." []
synonym: "3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxyhexadecanoic acid" RELATED [ChemIDplus:]
synonym: "beta-hydroxypalmitic acid" RELATED [ChemIDplus:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:15904
is_a: CHEBI:59845

[Term]
id: CHEBI:37250
name: (S)-3-hydroxypalmitic acid
def: "A 3-hydroxypalmitic acid that has formula C16H32O3." []
synonym: "(3S)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-beta-hydroxypalmitic acid" RELATED [ChEBI:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37248

[Term]
id: CHEBI:38247
name: (R)-3-hydroxypalmitic acid
def: "A 3-hydroxypalmitic acid that has formula C16H32O3." []
synonym: "(R)-beta-hydroxypalmitic acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37248

[Term]
id: CHEBI:52422
name: 3-hydroxyhexacosanoic acid
def: "A hexacosanoic acid derivative carrying a 3-hydroxy substituent; a component of bacterial lipopolysaccharides." []
synonym: "3-OH C26:0" RELATED [ChEBI:]
synonym: "3-hydroxycerotic acid" RELATED [ChEBI:]
synonym: "beta-hydroxyhexacosanoic acid" RELATED [ChEBI:]
synonym: "beta-hydroxycerotic acid" RELATED [ChEBI:]
synonym: "3-OH 26:0" RELATED [ChEBI:]
synonym: "3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H52O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEVRYJMBCDYSHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:59845

[Term]
id: CHEBI:52423
name: (S)-3-hydroxyhexacosanoic acid
def: "A 3-hydroxyhexacosanoic acid that has formula C26H52O3." []
synonym: "(3S)-3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H52O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEVRYJMBCDYSHN-VWLOTQADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52422

[Term]
id: CHEBI:52347
name: 3-hydroxyicosanoic acid
def: "A derivative of icosanoic acid carrying a 3-hydroxy substituent." []
synonym: "3-hydroxyicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyeicosanoic acid" RELATED [ChEBI:]
synonym: "3-hydroxyarachidic acid" RELATED [ChEBI:]
synonym: "beta-hydroxyicosanoic acid" RELATED [ChEBI:]
synonym: "beta-hydroxyachidic acid" RELATED [ChEBI:]
synonym: "beta-hydroxyeicosanoic acid" RELATED [ChEBI:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXKHCFPQYSMGCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:59845
is_a: CHEBI:27283

[Term]
id: CHEBI:60916
name: corynomycolic acid
def: "A thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position." []
synonym: "synthetic mycolic acid" RELATED [ChEBI:]
synonym: "3-hydroxy-2-tetradecyloctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mycolic acid (C32)" RELATED [ChEBI:]
synonym: "C32H64O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUEQHYJSSUSIFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438
is_a: CHEBI:59845

[Term]
id: CHEBI:60923
name: R. ruber mycolic acid
def: "A forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position." []
synonym: "mycolic acid (C46)" RELATED [ChEBI:]
synonym: "R. ruber mycolic acid (C46)" RELATED [ChEBI:]
synonym: "3-hydroxy-2-tetradecyldotriacontanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H92O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKXQWQBYCTXRSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438
is_a: CHEBI:59845

[Term]
id: CHEBI:62583
name: mycolic acid analogue
def: "Any 3-hydroxy fatty acid that is a synthetic analogue of a mycolic acid." []
synonym: "mycolic acid analogues" RELATED [ChEBI:]
is_a: CHEBI:35819
is_a: CHEBI:59845
is_a: CHEBI:27283

[Term]
id: CHEBI:62582
name: (2R)-2-\{(1R)-1-hydroxy-12-[(1S,2R)-2-\{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." []
synonym: "(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C78H152O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76-,77-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJPOZISPJYFURI-VJVVQYFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62584
name: (2R)-2-\{(1R)-1-hydroxy-12-[(1R,2S)-2-\{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." []
synonym: "(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C78H152O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJPOZISPJYFURI-BWMTUFAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62586
name: (2R)-2-\{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl\}hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." []
synonym: "(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H164O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,79-,80+,81+,83+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVKMSRXZEVQXKZ-KDCFMQBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62587
name: (2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H164O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,83+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVKMSRXZEVQXKZ-PKFBDJRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62588
name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C87H170O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,91)/t80-,81?,82-,83-,84-,86-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVNAMZNTINAEPO-YYDWZTKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62590
name: (2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C85H168O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAIWMXAOKUXQTP-VYWHOSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62591
name: (2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C85H168O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82-,83-,84-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAIWMXAOKUXQTP-MQCQKMNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62592
name: (2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C85H168O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82-,83-,84-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAIWMXAOKUXQTP-QEJDOUKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62593
name: (2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C85H168O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82+,83+,84-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAIWMXAOKUXQTP-XAJBLSMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62594
name: (2R)-2-[(1R)-1-hydroxy-19-\{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl\}nonadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C88H174O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKMCKGUOFOKHPR-DYTYEKQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62595
name: (2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H166O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,82-,83+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQRWPROGZHUOSE-CGQPVWOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62596
name: (2R)-2-[(1R)-1-hydroxy-16-\{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C84H166O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQRWPROGZHUOSE-ZTRAQNFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62597
name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C87H172O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81+,82-,83-,84-,85+,86-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQIFBMCPLMTMMN-GZMMDVSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:62598
name: (2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid
def: "A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." []
synonym: "(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C87H172O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81-,82-,83-,84-,85-,86-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQIFBMCPLMTMMN-BQAHLDFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62583

[Term]
id: CHEBI:42539
name: (R)-3-hydroxytetradecanoic acid
def: "A C14, long-chain hydroxy fatty acid which plays an intermediate role in fatty acid biosynthesis." []
synonym: "beta-hydroxytetradecanoic acid" RELATED [ChEBI:]
synonym: "beta-hydroxymyristic acid" RELATED [ChEBI:]
synonym: "(3R)-hydroxymyristic acid" RELATED [ChEBI:]
synonym: "(3R)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-hydroxymyristic acid" RELATED [ChEBI:]
synonym: "C14H28O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRNZOYKSNPPBF-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:35969

[Term]
id: CHEBI:37374
name: (S)-3-hydroxytetradecanoic acid
def: "A C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid." []
synonym: "(S)-3-hydroxymyristic acid" RELATED [ChEBI:]
synonym: "3S-hydroxy-tetradecanoic acid" RELATED [ChEBI:]
synonym: "(3S)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H28O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRNZOYKSNPPBF-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:24654

[Term]
id: CHEBI:28932
name: laetisaric acid
alt_id: CHEBI:20810
alt_id: CHEBI:6361
def: "A C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position." []
synonym: "sporogenic factor PsiB" RELATED [ChEBI:]
synonym: "(8R,9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,12Z)-(8R)-hydroxyoctadeca-9,12-dienoic acid" RELATED [ChEBI:]
synonym: "(8R)-8-hydroxylinoleic acid" RELATED [ChEBI:]
synonym: "(R,Z,Z)-hydroxyoctadeca-9,12-dienoic acid" RELATED [ChEBI:]
synonym: "(8R,9Z,12Z)-8-hydroxy-9,12-octadecadienoic acid" RELATED [ChEBI:]
synonym: "laetisaric acid" EXACT [ChEBI:]
synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKRXAPMQXXXXTD-QMEIEYGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24654
is_a: CHEBI:15904
is_a: CHEBI:26208
is_a: CHEBI:59202

[Term]
id: CHEBI:542606
name: minquartynoic acid
alt_id: CHEBI:546637
def: "A straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17." []
synonym: "(17S)-17-hydroxyoctadeca-9,11,13,15-tetraynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-minquartynoic acid" RELATED [ChEBI:]
synonym: "(-)-minquartynoic acid" RELATED [ChEBI:]
synonym: "(S)-17-hydroxy-9,11,13,15-octadecatetraynoic acid" RELATED [ChEBI:]
synonym: "minquartic acid" RELATED [ChEBI:]
synonym: "C18H20O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTWGWIOCIREVRF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59834
is_a: CHEBI:15904
is_a: CHEBI:25380
is_a: CHEBI:26208
is_a: CHEBI:59202
is_a: CHEBI:24654

[Term]
id: CHEBI:15647
name: leukotriene B4
alt_id: CHEBI:25024
alt_id: CHEBI:6421
alt_id: CHEBI:10933
def: "A leukotriene composed of (6Z,8E,10E,14Z)-eicosatetraenoic acid having (5S)- and (12R)-hydroxy substituents." []
synonym: "5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChemIDplus:]
synonym: "LTB4" RELATED [ChemIDplus:]
synonym: "5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "LTB4" RELATED [ChEBI:]
synonym: "5,12-Hete" RELATED [ChemIDplus:]
synonym: "(5S,12R,6Z,8E,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,12-Dihete" RELATED [ChEBI:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leukotriene B4" EXACT [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
is_a: CHEBI:25029
relationship: is_conjugate_acid_of CHEBI:57461
is_a: CHEBI:26208
is_a: CHEBI:24654
is_a: CHEBI:27283

[Term]
id: CHEBI:15646
name: 20-hydroxy-leukotriene B4
alt_id: CHEBI:10932
alt_id: CHEBI:1293
alt_id: CHEBI:19796
def: "The 20-hydroxy derivative of leukotriene B4." []
synonym: "20-hydroxy-LTB4" RELATED [LIPID MAPS:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-OH-Leukotriene B4" RELATED [KEGG COMPOUND:]
synonym: "20-Hydroxy-leukotriene B4" EXACT [KEGG COMPOUND:]
synonym: "20-OH-LTB4" RELATED [KEGG COMPOUND:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:57460

[Term]
id: CHEBI:53027
name: Delta(6)-trans,Delta(8)-cis-leukotriene B4
def: "A leukotriene composed of (6E,8Z,10E,14Z)-eicosatetraenoic acid having 5S- and 12R-hydroxy substituents." []
synonym: "(5S,12R,6E,8Z,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "Delta(6)-trans,Delta(8)-cis-LTB4" RELATED [ChEBI:]
synonym: "Delta(6)-trans,Delta(8)-cis-LTB4" RELATED [ChEBI:]
synonym: "(6E,8Z)-LTB4" RELATED [ChEBI:]
synonym: "5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,8Z)-LTB4" RELATED [ChEBI:]
synonym: "C20H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNYSSYRCGWBHLG-GEWAPNICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25029
is_a: CHEBI:35972
is_a: CHEBI:24654
is_a: CHEBI:26208
is_a: CHEBI:27283

[Term]
id: CHEBI:36275
name: HETE
def: "Any C20 monohydroxylated eicosanoid having four double bonds." []
synonym: "hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "HETEs" RELATED [ChEBI:]
synonym: "hydroxyeicosatetraenoic acids" RELATED [ChEBI:]
is_a: CHEBI:23899
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:24654

[Term]
id: CHEBI:28209
name: 5(S)-HETE
alt_id: CHEBI:20581
alt_id: CHEBI:2068
def: "A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds." []
synonym: "6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-" RELATED [ChemIDplus:]
synonym: "5-HETE" RELATED [ChemIDplus:]
synonym: "5(S)-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(S)-(E,Z,Z,Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "5S-HETE" RELATED [LIPID MAPS:]
synonym: "5(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5-HETE" RELATED [KEGG COMPOUND:]
synonym: "5(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:15558
name: 15(S)-HETE
alt_id: CHEBI:10824
alt_id: CHEBI:18507
alt_id: CHEBI:147
def: "A HETE having a (15S)-hydroxy group and (5Z)-, (8Z)-, (11Z)- and (13E)-double bonds." []
synonym: "(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "15(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "15S-HETE" RELATED [LIPID MAPS:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:]
synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [ChEBI:]
synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "15(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275
relationship: is_conjugate_acid_of CHEBI:57409

[Term]
id: CHEBI:34484
name: 8(R)-HETE
def: "A HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds." []
synonym: "8R-HETE" RELATED [LIPID MAPS:]
synonym: "(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "8(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "(R)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(8R)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLUNAYAEIJYXRB-GTYUHVKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34486
name: 8(S)-HETE
def: "A HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds." []
synonym: "8(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "8(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(S)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(8S)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8S-HETE" RELATED [LIPID MAPS:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34495
name: 9(S)-HETE
def: "A HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds." []
synonym: "9S-HETE" RELATED [LIPID MAPS:]
synonym: "(S)-(Z,E,Z,Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "9(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(S)-(Z,E,Z,Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C[C@H](O)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KATOYYZUTNAWSA-VBLHFSPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34126
name: 11(R)-HETE
def: "A HETE having an (11R)-hydroxy group and (5Z)-, (8Z)-, (12E)- and (14Z)-double bonds." []
synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(R)-11-hydroxy-eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(11R)-hydroxy-(5Z),(8Z),(12E),(14Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "11(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-(Z,E,Z,Z)-11-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11R-HETE" RELATED [LIPID MAPS:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "11(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCZRCCHPLVMMJE-WXMXURGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34146
name: 12(S)-HETE
def: "A HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds." []
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12(S)-hydroxy-5,8,14(Z),10(E)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(12S)-12-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "12(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12(S)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "12S-HETE" RELATED [LIPID MAPS:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12(S)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-LQWMCKPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275
is_a: CHEBI:19138

[Term]
id: CHEBI:34162
name: 16(R)-HETE
def: "A HETE having a (16R)-hydroxy group and Z-double bonds at positions 5, 8, 11 and 14." []
synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(all-cis)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(all-Z)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "16(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "16(R)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "16(R)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid" RELATED [ChEBI:]
synonym: "(16R,5Z,8Z,11Z,14Z)-16-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC[C@@H](O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34185
name: 19(S)-HETE
def: "A HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14." []
synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "19(S)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid" RELATED [ChEBI:]
synonym: "19(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(19S)-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "19(S)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(19S,5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(19S)-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-(19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(19S)-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:34306
name: 20-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "20-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "20-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "20-Hete" EXACT [ChemIDplus:]
synonym: "20-HETE" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
is_a: CHEBI:36275

[Term]
id: CHEBI:60943
name: 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid
alt_id: CHEBI:119673
def: "A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds." []
synonym: "5-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:]
synonym: "5-hydroxy-6-trans-8,11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,8Z,11Z,14Z)-5-hydroxy-6,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5-OH  6t,8c,11c,14c-20:4" RELATED [ChEBI:]
synonym: "5-hydroxy,6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGIJOOYOSFUGPC-XTDASVJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36275

[Term]
id: CHEBI:53026
name: (5S,6S)-di-HETE
def: "A leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents." []
synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-(5S,6S)-dihydroxy-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyeicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "5S,6S-DiHETE" RELATED [LIPID MAPS:]
synonym: "C20H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVZBUUTTYHTDRR-WAQVJNLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
is_a: CHEBI:25029
is_a: CHEBI:24654

[Term]
id: CHEBI:6498
name: lipoxin A4
def: "A C20 lipoxin fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds." []
synonym: "(5S,6R,15S)-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "LXA4" RELATED [KEGG COMPOUND:]
synonym: "5S,6R,15S-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "Lipoxin A4" EXACT [KEGG COMPOUND:]
synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "LXA4" RELATED [ChEBI:]
synonym: "5S,6R-LipoxinA4" RELATED [LIPID MAPS:]
synonym: "5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5(S),6(R),15(S)-trihydroxyeicosa-7E,9E,11Z,13E-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid" RELATED [ChEBI:]
synonym: "lipoxin A4" EXACT [ChEBI:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6497
is_a: CHEBI:24654
is_a: CHEBI:27283
is_a: CHEBI:26208

[Term]
id: CHEBI:6499
name: lipoxin B4
def: "A C20 lipoxin fatty acid having (5R)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds." []
synonym: "(5S,14R,6E,8Z,10E,12E,15S)-5,14,15-trihydroxy-6,8,10,12-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "LipoxinB4" RELATED [LIPID MAPS:]
synonym: "LXB4" RELATED [KEGG COMPOUND:]
synonym: "5,14,15-Thet" RELATED [ChemIDplus:]
synonym: "LXB4" RELATED [ChEBI:]
synonym: "5S,14R,15S-8-cis-lipoxin B" RELATED [ChEBI:]
synonym: "Lipoxin B4" EXACT [KEGG COMPOUND:]
synonym: "(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5(S),14(R)-lipoxin B4" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoic acid" RELATED [ChEBI:]
synonym: "5S,14R,15S-6,10,12-trans-8-cis-triHETE" RELATED [ChEBI:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6497
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:24654

[Term]
id: CHEBI:36201
name: trioxilin
def: "Any eicosatrienoic acid having three hydroxy groups." []
synonym: "trihydroxyeicosatrienoic acid" RELATED [ChEBI:]
synonym: "trihydroxyicosatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tri-OH 20:3" RELATED [ChEBI:]
synonym: "tri-OH C20:3" RELATED [ChEBI:]
synonym: "trihydroxyeicosatrienoic acids" RELATED [ChEBI:]
synonym: "trihydroxyicosatrienoic acids" RELATED [ChEBI:]
synonym: "trioxilins" RELATED [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:59202
is_a: CHEBI:26208
is_a: CHEBI:24654

[Term]
id: CHEBI:35032
name: trioxilin B3
def: "A trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents." []
synonym: "troxilin B3" RELATED [ChEBI:]
synonym: "10,11S,12R-triOH all-cis-5,8,14-C20:3" RELATED [ChEBI:]
synonym: "Trioxilin B3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "10,11S,12R-triOH all-cis-5,8,14-20:3" RELATED [ChEBI:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOHNIXDAQODZKP-OZPSOFALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36201

[Term]
id: CHEBI:36203
name: trioxilin A3
alt_id: CHEBI:9739
alt_id: CHEBI:35031
def: "A trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents." []
synonym: "8,11,12-Teta" RELATED [ChemIDplus:]
synonym: "(8,11R,12S)-OH 5c9t14t-20:3" RELATED [ChEBI:]
synonym: "(8,11R,12S)-OH 5c9t14t-C20:3" RELATED [ChEBI:]
synonym: "(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,11R,12S-triOH 5c9t14c-20:3" RELATED [ChEBI:]
synonym: "8,11R,12S-triOH 5c9t14c-C20:3" RELATED [ChEBI:]
synonym: "Trioxilin A3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPLPEZUSILBTGP-CIQDQOFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36201

[Term]
id: CHEBI:27283
name: very long-chain fatty acid
def: "Any aliphatic monocarboxylic acid with a chain length greater than C18." []
synonym: "VLCFAs" RELATED [ChEBI:]
synonym: "very long-chain fatty acids" RELATED [ChEBI:]
synonym: "higher fatty acid" RELATED [ChEBI:]
synonym: "VLCFA" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:28822
name: arachidic acid
alt_id: CHEBI:24763
alt_id: CHEBI:2798
def: "A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications." []
synonym: "eicosoic acid" RELATED [ChEBI:]
synonym: "arachidinic acid" RELATED [ChEBI:]
synonym: "CH3-[CH2]18-COOH" RELATED [IUPAC:]
synonym: "n-eicosanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachinsaeure" RELATED [ChEBI:]
synonym: "Arachidic acid" EXACT [KEGG COMPOUND:]
synonym: "Icosanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Eicosanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:32360

[Term]
id: CHEBI:52350
name: 3-oxoicosanoic acid
def: "A derivative of icosanoic acid carrying a beta-oxo group." []
synonym: "beta-oxoeicosanoic acid" RELATED [ChEBI:]
synonym: "3-oxoarachidic acid" RELATED [ChEBI:]
synonym: "3-oxoicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-oxoicosanoic acid" RELATED [ChEBI:]
synonym: "3-oxoeicosanoic acid" RELATED [ChEBI:]
synonym: "beta-oxoarachidic acid" RELATED [ChEBI:]
synonym: "C20H38O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZPZMTFDSVTILM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:27283

[Term]
id: CHEBI:28941
name: behenic acid
alt_id: CHEBI:3003
alt_id: CHEBI:25463
def: "A straight-chain, C22, very long-chain saturated fatty acid." []
synonym: "docosanic acid" RELATED [ChEBI:]
synonym: "1-docosanoic acid" RELATED [ChEBI:]
synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dokosansaeure" RELATED [ChEBI:]
synonym: "Heneicosansaeure" RELATED [ChEBI:]
synonym: "n-docosanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Docosansaeure" RELATED [ChEBI:]
synonym: "Behensaeure" RELATED [ChEBI:]
synonym: "docosoic acid" RELATED [ChEBI:]
synonym: "CH3-[CH2]20-COOH" RELATED [IUPAC:]
synonym: "Docosanoate" RELATED [KEGG COMPOUND:]
synonym: "Docosanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Behenic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H44O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:23858
is_a: CHEBI:39418

[Term]
id: CHEBI:36486
name: 13-(beta-D-glucosyloxy)docosanoic acid
alt_id: CHEBI:17887
alt_id: CHEBI:752
def: "A beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13." []
synonym: "13-(beta-D-glucopyranosyloxy)docosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H54O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVSYTBQOJXSHFZ-SFOFOFCKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36487
is_a: CHEBI:22798

[Term]
id: CHEBI:52348
name: 3-hydroxydocosanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C22H44O3." []
synonym: "3-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H44O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNPWTPYWWUOMDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:52351
name: 3-oxodocosanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C22H42O3." []
synonym: "3-oxodocosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H42O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h2-20H2,1H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLJSCOCOXZOMDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881

[Term]
id: CHEBI:28866
name: lignoceric acid
alt_id: CHEBI:6458
alt_id: CHEBI:25467
def: "A C24 straight-chain saturated fatty acid." []
synonym: "Tetracosansaeure" RELATED [ChEBI:]
synonym: "tetraeicosanoic acid" RELATED [ChEBI:]
synonym: "tetracosanic acid" RELATED [ChEBI:]
synonym: "tetracosoic acid" RELATED [ChEBI:]
synonym: "n-tetracosanoic acid" RELATED [ChEBI:]
synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC:]
synonym: "Lignozerinsaeure" RELATED [ChEBI:]
synonym: "tetraicosanoic acid" RELATED [ChEBI:]
synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracosanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Lignoceric acid" EXACT [KEGG COMPOUND:]
synonym: "C24H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:31014

[Term]
id: CHEBI:52349
name: 3-hydroxytetracosanoic acid
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h23,25H,2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVDLWGAAEYKXSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:52352
name: 3-oxotetracosanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C24H46O3." []
synonym: "3-oxotetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H46O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h2-22H2,1H3,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTCWTQLFMAJHBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881

[Term]
id: CHEBI:31009
name: cerotic acid
def: "A 26-carbon, straight-chain, saturated fatty acid." []
synonym: "ceratinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-C26:0" RELATED [ChEBI:]
synonym: "Hexacosansaeure" RELATED [ChEBI:]
synonym: "ceric acid" RELATED [ChEBI:]
synonym: "n-hexacosanoic acid" RELATED [ChEBI:]
synonym: "cerylic acid" RELATED [ChEBI:]
synonym: "n-hexacosanoic acid" RELATED [ChEBI:]
synonym: "cerinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hexaeicosanoic acid" RELATED [ChEBI:]
synonym: "CH3-[CH2]24-COOH" RELATED [IUPAC:]
synonym: "hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerotic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C26:0" RELATED [ChEBI:]
synonym: "hexacosoic acid" RELATED [ChEBI:]
synonym: "C26H52O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:31013

[Term]
id: CHEBI:31001
name: montanic acid
def: "A C28, very long straight-chain, saturated fatty acid." []
synonym: "octacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octacosanoic acid" RELATED [ChEBI:]
synonym: "CH3-[CH2]26-COOH" RELATED [IUPAC:]
synonym: "n-octaeicosanoic acid" RELATED [ChEBI:]
synonym: "n-octacosanoic acid" RELATED [ChEBI:]
synonym: "octacosoic acid" RELATED [ChEBI:]
synonym: "octaeicosanoic acid" RELATED [ChEBI:]
synonym: "Octacosansaeure" RELATED [ChEBI:]
synonym: "Octacosancarbonsaeure" RELATED [ChEBI:]
synonym: "C28H56O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:31002
is_a: CHEBI:39418

[Term]
id: CHEBI:31003
name: melissic acid
def: "A C30, very long straight-chain, saturated fatty acid." []
synonym: "n-triacontanoic acid" RELATED [ChemIDplus:]
synonym: "CH3-[CH2]28-COOH" RELATED [IUPAC:]
synonym: "1-triacontanoic acid" RELATED [ChemIDplus:]
synonym: "Triacontansaeure" RELATED [ChEBI:]
synonym: "myricic acid" RELATED [ChEBI:]
synonym: "triacontanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacontoic acid" RELATED [ChEBI:]
synonym: "melissic acid" EXACT [ChemIDplus:]
synonym: "C30H60O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:31004
is_a: CHEBI:39418

[Term]
id: CHEBI:36005
name: docosahexaenoic acids
def: "Any C22 polyunsaturated fatty acid containing six double bonds." []
synonym: "docosahexaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:26208

[Term]
id: CHEBI:28125
name: docosahexaenoic acid
alt_id: CHEBI:43162
alt_id: CHEBI:23857
alt_id: CHEBI:4673
def: "A C22, omega-3, polyunsaturated essential fatty acid with double bonds at positions 4, 7, 10, 13, 16 and 19." []
synonym: "all-cis-4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:]
synonym: "DHA" RELATED [ChEBI:]
synonym: "all-cis-docosa-4,7,10,13,16,19-hexaenoic acid" RELATED [ChEBI:]
synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "22:6-4, 7,10,13,16,19" RELATED [ChEBI:]
synonym: "all-cis-DHA" RELATED [ChEBI:]
synonym: "cervonic acid" RELATED [ChEBI:]
synonym: "Doconexent" RELATED [ChemIDplus:]
synonym: "22:6(n-3)" RELATED [ChEBI:]
synonym: "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" RELATED [PDBeChem:]
synonym: "4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:]
synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "4,7,10,13,16,19-Docosahexaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Docosahexaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36005
is_a: CHEBI:25681

[Term]
id: CHEBI:36006
name: eicosapentaenoic acid
def: "Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds." []
synonym: "eicosapentaenoic acids" RELATED [ChEBI:]
synonym: "20:5" RELATED [ChEBI:]
synonym: "icosapentaenoic acids" RELATED [ChEBI:]
synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20:5" RELATED [ChEBI:]
synonym: "C20H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:28364
name: all-cis-5,8,11,14,17-eicosapentaenoic acid
alt_id: CHEBI:4764
alt_id: CHEBI:42328
alt_id: CHEBI:23901
def: "An eicosapentaenoic acid having cis double bonds at positions 5, 8, 11, 14 and 17." []
synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:]
synonym: "Timnodonic acid" RELATED [DrugBank:]
synonym: "icosapent" RELATED INN [ChemIDplus:]
synonym: "cis-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:]
synonym: "cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid" RELATED [ChEBI:]
synonym: "cis-5,8,11,14,17-EPA" RELATED [ChEBI:]
synonym: "EPA" RELATED [DrugBank:]
synonym: "icosapento" RELATED INN [ChemIDplus:]
synonym: "5,8,11,14,17-EICOSAPENTAENOIC ACID" RELATED [PDBeChem:]
synonym: "(all-Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:]
synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid" RELATED [ChEBI:]
synonym: "icosapentum" RELATED INN [ChemIDplus:]
synonym: "all-cis-icosa-5,8,11,14,17-pentaenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:]
synonym: "Eicosapentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "5,8,11,14,17-Icosapentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36006
relationship: is_conjugate_acid_of CHEBI:58562
is_a: CHEBI:25681

[Term]
id: CHEBI:29457
name: (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid
def: "The (5Z,7E,9E,14Z,17Z)-isomer of icosapentaenoic acid." []
synonym: "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:]
synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGTCGDUVXWLURC-FZNBEQTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36006
relationship: is_conjugate_acid_of CHEBI:60025

[Term]
id: CHEBI:23902
name: eicosenoic acid
def: "An eisosanoid comprising eicosanoic acid having one C=C bond at any position." []
synonym: "iconsenoic acid" RELATED [ChEBI:]
synonym: "icosenoic acids" RELATED [ChEBI:]
synonym: "20:1" RELATED [ChEBI:]
synonym: "C20:1" RELATED [ChEBI:]
synonym: "eicosenoic acids" RELATED [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283
is_a: CHEBI:23899

[Term]
id: CHEBI:32419
name: gadoleic acid
def: "An eicosenoic acid having a cis- double bond at position 9." []
synonym: "9c-Eicosensaeure" RELATED [ChEBI:]
synonym: "cis-9-eicosenoic acid" RELATED [ChEBI:]
synonym: "eicos-9c-enoic acid" RELATED [ChEBI:]
synonym: "Eicos-9c-ensaeure" RELATED [ChEBI:]
synonym: "C20:1C" RELATED [ChEBI:]
synonym: "(Z)-eicos-9-enoic acid" RELATED [ChEBI:]
synonym: "(9Z)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Delta(9)-eicosenoic acid" RELATED [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32420

[Term]
id: CHEBI:32422
name: gadelaidic acid
def: "An eicosenoic acid having a trans- double bond at position 9." []
synonym: "9t-Eicosensaeure" RELATED [ChEBI:]
synonym: "(9E)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicos-9t-enoic acid" RELATED [ChEBI:]
synonym: "Eikosen-(9)-saeure-(20)" RELATED [ChEBI:]
synonym: "(E)-eicos-9-enoic acid" RELATED [ChEBI:]
synonym: "trans-Delta(9)-eicosenoic acid" RELATED [ChEBI:]
synonym: "Eicos-9t-ensaeure" RELATED [ChEBI:]
synonym: "Nonadecen-(10)-carbonsaeure-(1)" RELATED [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32423

[Term]
id: CHEBI:32425
name: gondoic acid
def: "An eicosenoic acid having a cis- double bond at position 11." []
synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI:]
synonym: "Z-Delta(11)-Eicosensaeure" RELATED [ChEBI:]
synonym: "20:1" RELATED [ChEBI:]
synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-11-eicosenoic acid" RELATED [ChEBI:]
synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32426

[Term]
id: CHEBI:36031
name: docosenoic acid
def: "A C22, monounsaturated fatty acid carrying a C=C double bond at any position." []
synonym: "docosenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "22:1" RELATED [ChEBI:]
synonym: "C22:1" RELATED [ChEBI:]
synonym: "docosenoic acids" RELATED [ChEBI:]
synonym: "C22H42O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:28792
name: erucic acid
alt_id: CHEBI:23275
alt_id: CHEBI:4836
def: "A docosenoic acid having a cis- double bond at C-13." []
synonym: "cis-eruic acid" RELATED [ChEBI:]
synonym: "(Z)-docos-13-enoic acid" RELATED [ChemIDplus:]
synonym: "(Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Erucasaeure" RELATED [ChEBI:]
synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-cis-docosenoic acid" RELATED [ChemIDplus:]
synonym: "(13Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-Delta(13)-docosenoic acid" RELATED [ChEBI:]
synonym: "docos-13c-enoic acid" RELATED [ChEBI:]
synonym: "(13Z)-Docosenoic acid" RELATED [KEGG COMPOUND:]
synonym: "cis-13-Docosenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Erucic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H42O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36031
relationship: is_conjugate_acid_of CHEBI:32393

[Term]
id: CHEBI:32428
name: cetoleic acid
def: "A docosenoic acid having a cis-double bond at position 11." []
synonym: "cis-Delta(11)-docosenoic acid" RELATED [ChEBI:]
synonym: "cis-11-docosenoic acid" RELATED [ChEBI:]
synonym: "22:1, n-11 cis" RELATED [ChEBI:]
synonym: "(Z)-docos-11-enoic acid" RELATED [ChEBI:]
synonym: "C22:1, n-11 cis" RELATED [ChEBI:]
synonym: "(11Z)-docos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cetoleinsaeure" RELATED [ChEBI:]
synonym: "(Z)-11-docosenoic acid" RELATED [ChemIDplus:]
synonym: "cis-docos-11-enoic acid" RELATED [ChEBI:]
synonym: "docos-11c-enoic acid" RELATED [ChEBI:]
synonym: "Docos-11c-ensaeure" RELATED [ChEBI:]
synonym: "C22H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJDZDTDNIULJBE-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36031
relationship: is_conjugate_acid_of CHEBI:32429

[Term]
id: CHEBI:36032
name: tetracosenoic acid
def: "Any C24 monounsaturated fatty acid containing one double bond." []
synonym: "tetracosenoic acids" RELATED [ChEBI:]
synonym: "24:1" RELATED [ChEBI:]
synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24:1" RELATED [ChEBI:]
synonym: "C24H46O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:44247
name: nervonic acid
alt_id: CHEBI:44244
alt_id: CHEBI:7526
def: "A tetracosenoic acid having a cis-double bond at position 15." []
synonym: "Nervonsaeure" RELATED [ChEBI:]
synonym: "nervonoyl acid" RELATED [ChEBI:]
synonym: "(Z)-tetracos-15-enoic acid" RELATED [ChEBI:]
synonym: "Nervonic acid" EXACT [KEGG COMPOUND:]
synonym: "(15Z)-Tetracosenoic acid" RELATED [KEGG COMPOUND:]
synonym: "selacholeic acid" RELATED [ChEBI:]
synonym: "cis-15-tetracosenoic acid" RELATED [CBN:]
synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG COMPOUND:]
synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI:]
synonym: "C24H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32392
is_a: CHEBI:36032

[Term]
id: CHEBI:36033
name: eicosatetraenoic acid
def: "Any entity whose structure comprises eicosanoic acid having four C=C double bonds in any positions." []
synonym: "icosatetraenoic acid" RELATED [ChEBI:]
synonym: "20:4" RELATED [ChEBI:]
synonym: "icosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20:4" RELATED [ChEBI:]
synonym: "eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:26208
is_a: CHEBI:59202
relationship: is_conjugate_acid_of CHEBI:62920

[Term]
id: CHEBI:36035
name: eicosa-5,8,11,13-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 8, 11 and 13." []
synonym: "5,8,11,13-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20:4, n-7,9,12,15" RELATED [ChEBI:]
synonym: "icosa-5,8,11,13-tetraenoic acids" RELATED [ChEBI:]
synonym: "eicosa-5,8,11,13-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,11,13-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "icosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,11,13-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,8,11,13-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "20:4, n-7,9,12,15" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJAXPCZCTKDWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15628
name: 15(S)-HPETE
alt_id: CHEBI:18595
alt_id: CHEBI:36041
alt_id: CHEBI:758
alt_id: CHEBI:19152
alt_id: CHEBI:10920
alt_id: CHEBI:18594
def: "The (S)-enantiomer of 15-HPETE." []
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15S-HpETE" RELATED [LIPID MAPS:]
synonym: "15-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "15-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "15-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "15(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "15-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [UniProt:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24644
relationship: is_conjugate_acid_of CHEBI:57446

[Term]
id: CHEBI:36038
name: eicosa-7,9,11,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 7, 9, 11 and 14." []
synonym: "eicosa-7,9,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "C18:4 n-6,9,11,13" RELATED [ChEBI:]
synonym: "7,9,11,14-18:4" RELATED [ChEBI:]
synonym: "7,9,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "icosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,9,11,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "7,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "7,9,11,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-7,9,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDCGSBZGVNFCSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15650
name: leukotriene E4
alt_id: CHEBI:18612
alt_id: CHEBI:261
alt_id: CHEBI:10936
alt_id: CHEBI:6424
alt_id: CHEBI:25027
def: "A leukotriene that has formula C23H37NO5S." []
synonym: "5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChemIDplus:]
synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "Leukotriene E4" EXACT [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "LTE4" RELATED [KEGG COMPOUND:]
synonym: "C23H37NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTZRAYGBFWZKMX-FRFVZSDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
is_a: CHEBI:25029
relationship: is_conjugate_acid_of CHEBI:57462

[Term]
id: CHEBI:16978
name: leukotriene C4
alt_id: CHEBI:6422
alt_id: CHEBI:14504
alt_id: CHEBI:25025
def: "A leukotriene that has formula C30H47N3O9S." []
synonym: "5S,6R-Ltc(sub 4)" RELATED [ChemIDplus:]
synonym: "LTC4" RELATED [LIPID MAPS:]
synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine" RELATED [ChemIDplus:]
synonym: "LTC (sub 4)" RELATED [ChemIDplus:]
synonym: "5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "LTC4" RELATED [ChEBI:]
synonym: "L-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leukotriene C4" EXACT [KEGG COMPOUND:]
synonym: "C30H47N3O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57973
is_a: CHEBI:25029

[Term]
id: CHEBI:28666
name: leukotriene D4
alt_id: CHEBI:25026
alt_id: CHEBI:6423
def: "A leukotriene that has formula C25H40N2O6S." []
synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:]
synonym: "5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "Leukotriene D4" EXACT [KEGG COMPOUND:]
synonym: "LTD4" RELATED [KEGG COMPOUND:]
synonym: "C25H40N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEESKJGWJFYOOK-IJHYULJSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:63166
is_a: CHEBI:25029

[Term]
id: CHEBI:27491
name: leukotriene F4
alt_id: CHEBI:25028
alt_id: CHEBI:6425
def: "A leukotriene that has formula C28H44N2O8S." []
synonym: "5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leukotriene F-4" RELATED [ChemIDplus:]
synonym: "Leukotriene F4" EXACT [KEGG COMPOUND:]
synonym: "LTF4" RELATED [KEGG COMPOUND:]
synonym: "C28H44N2O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYSODLWHFWCFLV-MVZIKBKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25029

[Term]
id: CHEBI:36039
name: eicosa-5,8,10,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 8, 10 and 14." []
synonym: "C18:4, n-6,10,12,15" RELATED [ChEBI:]
synonym: "5,8,10,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,10,14-18:4" RELATED [ChEBI:]
synonym: "5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "icosa-5,8,10,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "eicosa-5,8,10,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,10,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-13,15-16H,2-5,8-9,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRVOHYJWSYEIDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:19138
name: 12-HETE
def: "A hydroxy monocarboxylic acid that has formula C20H32O3." []
synonym: "12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "12-hydroxy-5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:34144
name: 12(R)-HETE
def: "A HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds." []
synonym: "12R-HETE" RELATED [LIPID MAPS:]
synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12(R)-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "12(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12(R)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "12(R)-hydroxyeicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-ZYBDYUKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19138

[Term]
id: CHEBI:15626
name: 12(S)-HPETE
alt_id: CHEBI:250
alt_id: CHEBI:18593
alt_id: CHEBI:19137
alt_id: CHEBI:10907
alt_id: CHEBI:740
def: "The (S)-enantiomer of 12-HPETE." []
synonym: "Arachidonic acid omega-9 hydroperoxide" RELATED [ChemIDplus:]
synonym: "12-Hpete" RELATED [ChemIDplus:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Oohete" RELATED [ChemIDplus:]
synonym: "12-HpETE" RELATED [LIPID MAPS:]
synonym: "omega-9 Hpaa" RELATED [ChemIDplus:]
synonym: "omega-9-Hydroperoxyarachidonic acid" RELATED [ChemIDplus:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [UniProt:]
synonym: "12(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "12-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57444
is_a: CHEBI:24644

[Term]
id: CHEBI:34145
name: 12(R)-HPETE
def: "A HPETE that has formula C20H32O4." []
synonym: "12(R)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24644

[Term]
id: CHEBI:36040
name: eicosa-6,8,11,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 6, 8, 11 and 14." []
synonym: "icosa-6,8,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8,11,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "C18:4, n-6,9,12,14" RELATED [ChEBI:]
synonym: "6,8,11,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "6,8,11,14-18:4" RELATED [ChEBI:]
synonym: "6,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "6,8,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "eicosa-6,8,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWPVTYBWOACIHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15632
name: 5(S)-HPETE
alt_id: CHEBI:20573
alt_id: CHEBI:18601
alt_id: CHEBI:2061
alt_id: CHEBI:10924
alt_id: CHEBI:60942
def: "An icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group." []
synonym: "5S-HpETE" RELATED [LIPID MAPS:]
synonym: "5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "(S)-5-HPETE" RELATED [ChEBI:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:]
synonym: "5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "5(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" RELATED [UniProt:]
synonym: "5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-eicosatetraenoic acid" RELATED [SUBMITTER:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57450
is_a: CHEBI:24644

[Term]
id: CHEBI:36042
name: eicosa-5,9,11,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 9, 11 and 14." []
synonym: "5,9,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "C18:4, n-6,9,11,15" RELATED [ChEBI:]
synonym: "5,9,11,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "eicosa-5,9,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,9,11,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "5,9,11,14-18:4" RELATED [ChEBI:]
synonym: "5,9,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "icosa-5,9,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIFURHAYMCAHOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15629
name: 8(R)-HPETE
alt_id: CHEBI:251
alt_id: CHEBI:10921
alt_id: CHEBI:18596
def: "The (R)-enantiomer of 8-HPETE." []
synonym: "8R-HpETE" RELATED [LIPID MAPS:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8(R)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [UniProt:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQUFCXFFOZDXLA-GTYUHVKWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57447
is_a: CHEBI:24644

[Term]
id: CHEBI:34487
name: 8(S)-HPETE
synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24644

[Term]
id: CHEBI:36045
name: eicosa-6,8,10,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 6, 8, 10 and 14." []
synonym: "6,8,10,14-18:4" RELATED [ChEBI:]
synonym: "icosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosa-6,8,10,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "6,8,10,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-6,8,10,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "6,8,10,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "6,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C18:4, n-6,10,12,14" RELATED [ChEBI:]
synonym: "6,8,10,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUDAIQLQFUMSCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:36232
name: eicosa-5,7,11,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 7, 11 and 14." []
synonym: "5,7,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "eicosa-5,7,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "C18:4, n-6,9,13,15" RELATED [ChEBI:]
synonym: "icosa-5,7,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,7,11,14-18:4" RELATED [ChEBI:]
synonym: "5,7,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,7,11,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7,11,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRXMSYDYSCKHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:34497
name: 9(S)-HPETE
def: "A HPETE that has formula C20H32O4." []
synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIYCOTUUWOESJK-VBLHFSPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24644

[Term]
id: CHEBI:36302
name: eicosa-5,8,12,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14." []
synonym: "icosa-5,8,12,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,12,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "eicosa-5,8,12,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,12,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,8,12,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "C18:4, n-6,8,12,15" RELATED [ChEBI:]
synonym: "icosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,12,14-18:4" RELATED [ChEBI:]
synonym: "5,8,12,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTNWQVQXYXBHKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:34127
name: 11(R)-HPETE
def: "A HPETE that has formula C20H32O4." []
synonym: "11(R)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24644

[Term]
id: CHEBI:36306
name: eicosa-5,8,11,14-tetraenoic acid
def: "Any eicosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14." []
synonym: "5,8,11,14-icosatetraenoic acid" RELATED [ChEBI:]
synonym: "eicosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,11,14-icosatetraenoic acids" RELATED [ChEBI:]
synonym: "5,8,11,14-eicosatetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI:]
synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20:4, n-6,9,12,15" RELATED [ChEBI:]
synonym: "5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "5,8,11,14-20:4" RELATED [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15843
name: arachidonic acid
alt_id: CHEBI:40501
alt_id: CHEBI:2799
alt_id: CHEBI:22608
def: "A C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14." []
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachidonsaeure" RELATED [ChEBI:]
synonym: "ARA" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "AA" RELATED [ChEBI:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:]
synonym: "ARACHIDONIC ACID" EXACT [PDBeChem:]
synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Arachidonic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23899
is_a: CHEBI:36306
relationship: has_parent_hydride CHEBI:37834
is_a: CHEBI:27283
is_a: CHEBI:36009
relationship: is_conjugate_acid_of CHEBI:32395

[Term]
id: CHEBI:2700
name: anandamide
def: "A N-(long-chain-acyl)ethanolamine that has formula C22H37NO2." []
synonym: "N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:]
synonym: "arachidonoyl ethanolamide" RELATED [ChemIDplus:]
synonym: "Anandamide" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachidonylethanolamide" RELATED [KEGG COMPOUND:]
synonym: "(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:]
synonym: "N-arachidonoyl-2-hydroxyethylamide" RELATED [ChemIDplus:]
synonym: "C22H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGEQQWMQCRIYKG-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52640
is_a: CHEBI:15897

[Term]
id: CHEBI:34071
name: 1-arachidonoyl-sn-glycerol
def: "A 1-monoglyceride that has formula C23H38O4." []
synonym: "1-Arachidonoylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1-Arachidonoyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCPCOKIYJYGMDN-HUDVFFLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35759

[Term]
id: CHEBI:6497
name: lipoxin
def: "A nonclassic eicosanoid and signalling molecule that has four conjugated double bonds and is derived from arachidonic acid." []
synonym: "lipoxins" RELATED [ChEBI:]
synonym: "LX" RELATED [ChEBI:]
is_a: CHEBI:61703

[Term]
id: CHEBI:36220
name: lipoxin C4
def: "A lipoxin that has formula C30H47N3O10S." []
synonym: "15-OH-Ltc3" RELATED [ChemIDplus:]
synonym: "15(S)-hydroxy-Delta(13)-trans-leukotriene C3" RELATED [ChEBI:]
synonym: "5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid" RELATED [ChemIDplus:]
synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (1R-(1R*,1(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Hydroxy-delta-13-leukotriene C3" RELATED [ChemIDplus:]
synonym: "LXC4" RELATED [ChEBI:]
synonym: "C30H47N3O10S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYCIJLWHNZKKBC-MTFYIJSJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6497

[Term]
id: CHEBI:36221
name: lipoxin D4
def: "A lipoxin that has formula C25H40N2O7S." []
synonym: "LXD4" RELATED [ChEBI:]
synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-L-cysteinyl)-, (1R-(1R*(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:]
synonym: "C25H40N2O7S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBZUEDFBRKNTOQ-VPZYMNCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6497

[Term]
id: CHEBI:36222
name: lipoxin E4
def: "A lipoxin that has formula C23H37NO6S." []
synonym: "LXE4" RELATED [ChEBI:]
synonym: "(5S,6R,7E,9E,11Z,13E,15S)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,9,11,13-Eicosatetraenoic acid, 6-((2-amino-2-carboxyethyl)thio)-5,15-dihydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,13E,15R*))-" RELATED [ChemIDplus:]
synonym: "Lipoxin E4" EXACT [ChemIDplus:]
synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVXVULITEYDTNN-HGCWDHQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6497

[Term]
id: CHEBI:2341
name: AACOCF3
def: "An organofluorine compound that has formula C21H31F3O." []
synonym: "Arachidonyltrifluoromethane" RELATED [ChemIDplus:]
synonym: "AACOCF3" EXACT [KEGG COMPOUND:]
synonym: "Arachidonic acid trifluoromethyl ketone" RELATED [ChemIDplus:]
synonym: "(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachidonyl trifluoromethyl ketone" RELATED [ChemIDplus:]
synonym: "C21H31F3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLWROONZUDKYKG-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:52392
name: 2-arachidonoylglycerol
alt_id: CHEBI:52365
alt_id: CHEBI:34261
def: "An endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol." []
synonym: "2-AG" RELATED [SUBMITTER:]
synonym: "1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Arachidonoylglycerol" EXACT [KEGG COMPOUND:]
synonym: "2-Ara-Gl" RELATED [ChemIDplus:]
synonym: "2-Arachidonoyl-glycerol" RELATED [ChemIDplus:]
synonym: "2-Arachidonyl-glycerol" RELATED [ChemIDplus:]
synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CO)(CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17389

[Term]
id: CHEBI:52571
name: N-arachidonoylphosphatidylethanolamine
def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-arachidonoylaminoethanol." []
synonym: "N-arachidonoylphosphatidylethanolamines" RELATED [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:39246
name: nonadecanoic acid
def: "A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-eicosane, it has been shown to inhibit cancer growth." []
synonym: "n-nonadecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "nonadecylic acid" RELATED [ChEBI:]
synonym: "n-Nonadecanoic acid" RELATED [ChemIDplus:]
synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:39248
name: heneicosanoic acid
def: "A C21, very long-chain, saturated, straight-chain fatty acid." []
synonym: "C21:0" RELATED [ChEBI:]
synonym: "n-henicosanoic acid" RELATED [ChEBI:]
synonym: "henicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heneicosansaeure" RELATED [ChEBI:]
synonym: "n-heneicosylic acid" RELATED [ChEBI:]
synonym: "n-heneicosanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "heneicosylic acid" RELATED [ChEBI:]
synonym: "21:0" RELATED [ChEBI:]
synonym: "C21H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKDDRHZIAZRDBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:42394
name: tricosanoic acid
alt_id: CHEBI:39419
alt_id: CHEBI:42392
def: "A very long-chain fatty acid that has formula C23H46O2." []
synonym: "n-tricosanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "tricosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H46O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:39420
name: pentacosanoic acid
def: "A very long-chain fatty acid that has formula C25H50O2." []
synonym: "pentacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWMPEAHGUXCSMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:53454
name: 5,8,11-eicosatriynoic acid
def: "A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions." []
synonym: "Eicosa-5,8,11-triinsaeure" RELATED [ChEBI:]
synonym: "5,8,11-eicosatriyenoic acid" RELATED [ChEBI:]
synonym: "icosa-5,8,11-triynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,11-icosatriynoic acid" RELATED [ChEBI:]
synonym: "5,8,11-ETI" RELATED [SUBMITTER:]
synonym: "ETI" RELATED [ChEBI:]
synonym: "5,8,11-eicosatetrayonic acid" RELATED [ChEBI:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC#CCC#CCC#CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWYNLPMPYBYKJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:23899
is_a: CHEBI:27283

[Term]
id: CHEBI:53486
name: all-cis-eicosa-8,11,14-trienoic acid
alt_id: CHEBI:43587
def: "An eicosatrienoic acid having three cis double bonds at positions 8, 11 and 14." []
synonym: "20:3, n-6,9,12 all-cis" RELATED [ChEBI:]
synonym: "8c,11c,14c-Eicosatriensaeure" RELATED [ChEBI:]
synonym: "all-cis-Eicosa-8,11,14-triensaeure" RELATED [ChEBI:]
synonym: "all-cis-8,11,14-icosatrienoic acid" RELATED [ChEBI:]
synonym: "gamma-Homolinolenic acid" RELATED [DrugBank:]
synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "Homo-gamma-linolenic acid" RELATED [SUBMITTER:]
synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "all-cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "Dihomo-gamma-linolenic acid" RELATED [KEGG COMPOUND:]
synonym: "eicosa-8Z,11Z,14Z-trienoic acid" RELATED [ChEBI:]
synonym: "dihomo-gamma-linolenic acid" RELATED [ChEBI:]
synonym: "DGLA" RELATED [DrugBank:]
synonym: "cis,cis,cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "C20:3, n-6,9,12 all-cis" RELATED [ChEBI:]
synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Homo-gamma-linolensaeure" RELATED [ChEBI:]
synonym: "8c,11c,14c-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "8,11,14-Eicosatrienoic Acid" RELATED [DrugBank:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:36036

[Term]
id: CHEBI:36036
name: eicosatrienoic acid
def: "Any 20-carbon, straight-chain, polyunsaturated fatty acid having three double bonds at any positions." []
synonym: "icosatrienoic acid" RELATED [ChEBI:]
synonym: "20:3" RELATED [ChEBI:]
synonym: "icosatrienoic acids" RELATED [ChEBI:]
synonym: "C20:3" RELATED [ChEBI:]
synonym: "eicosatrienoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:36037
name: (5Z,9E,14Z)-eicosa-5,9,14-trienoic acid
def: "An eicosatrienoic acid having a (5Z,9E,14Z) double bond configuration." []
synonym: "(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid" EXACT [ChEBI:]
synonym: "(5Z,9E,14Z)-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "(5Z,9E,14Z)-icosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20:3, n-6 cis, 11 trans, 15 cis" RELATED [ChEBI:]
synonym: "5c,9t,11t-20:3" RELATED [ChEBI:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTIGEPZSNQRUPU-SXOPFSEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:15630
name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
alt_id: CHEBI:10922
alt_id: CHEBI:18598
alt_id: CHEBI:253
def: "A hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions." []
synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" RELATED [UniProt:]
synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPLPEZUSILBTGP-LTNYKQEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:57448

[Term]
id: CHEBI:36200
name: hepoxilin
def: "Mono-hydroxy epoxy eicosatrienoic acids which are generated along the 12-lipoxygenase pathway." []
synonym: "hepoxilins" RELATED [ChEBI:]
is_a: CHEBI:36036
relationship: is_conjugate_acid_of CHEBI:62938

[Term]
id: CHEBI:36202
name: all-cis-eicosa-5,8,14-trienoic acid
def: "An eicosatrienoic acid with three cis-double bonds at positions 5, 8 and 14." []
synonym: "20:3, n-6,12,15 all-cis" RELATED [ChEBI:]
synonym: "5c,8c,14c-Eicosatriensaeure" RELATED [ChEBI:]
synonym: "(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20:3, n-6,12,15 all-cis" RELATED [ChEBI:]
synonym: "all-cis-5,8,14-icosatrienoic acid" RELATED [ChEBI:]
synonym: "all-cis-5,8,14-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "cis,cis,cis-5,8,14-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "eicosa-5Z,8Z,14Z-trienoic acid" RELATED [ChEBI:]
synonym: "all-cis-Eicosa-5,8,14-triensaeure" RELATED [ChEBI:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZHLWKPZCXLYSL-IJJPYCETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:53460
name: all-cis-eicosa-11,14,17-trienoic acid
def: "An eicosatrienoic acid having three cis- double bonds at positions 11, 14 and 17." []
synonym: "cis,cis,cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "all-cis-11,14,17-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "all-cis-Eicosa-11,14,17-triensaeure" RELATED [ChEBI:]
synonym: "11c,14c,17c-eicosatrienoic acid" RELATED [ChEBI:]
synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosatrienoic acid" RELATED [SUBMITTER:]
synonym: "11c,14c,17c-Eicosatriensaeure" RELATED [ChEBI:]
synonym: "C20:3, n-3,6,9 all-cis" RELATED [ChEBI:]
synonym: "20:3, n-3,6,9 all-cis" RELATED [ChEBI:]
synonym: "11,14,17-Icosatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "11,14,17-Eicosatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "eicosa-11Z,14Z,17Z-trienoic acid" RELATED [ChEBI:]
synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" RELATED [SUBMITTER:]
synonym: "ETA" RELATED [KEGG COMPOUND:]
synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:61204
name: docosapentaenoic acid
is_a: CHEBI:59202
is_a: CHEBI:27283
is_a: CHEBI:26208

[Term]
id: CHEBI:53488
name: clupanodonic acid
def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions." []
synonym: "docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid" RELATED [ChEBI:]
synonym: "Docosa-7c,10c,13c,16c,19c-pentaensaeure" RELATED [ChEBI:]
synonym: "(all Z)-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:]
synonym: "(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid" RELATED [KEGG COMPOUND:]
synonym: "DPA" RELATED [SUBMITTER:]
synonym: "cis-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:]
synonym: "Clupanodonic acid" EXACT [SUBMITTER:]
synonym: "(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "docosapentaenoic acid" RELATED [SUBMITTER:]
synonym: "all-cis-7,10,13,16,19-docosapentaenoic acid" RELATED [ChEBI:]
synonym: "C22H34O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61204

[Term]
id: CHEBI:61205
name: docosatetraenoic acid
def: "Any straight-chain, C22 fatty acid having four C=C double bonds." []
synonym: "C22:4" RELATED [ChEBI:]
synonym: "22:4" RELATED [ChEBI:]
synonym: "docosatetraenoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:53487
name: all-cis-docosa-7,10,13,16-tetraenoic acid
def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions." []
synonym: "all-cis-7,10,13,16-docosatetraenoic acid" RELATED [ChEBI:]
synonym: "7Z,10Z,13Z,16Z-docosatetraenoic acid" RELATED [LIPID MAPS:]
synonym: "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "adrenic acid" RELATED [SUBMITTER:]
synonym: "cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure" RELATED [ChEBI:]
synonym: "7,10,13,16-Docosatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C22H36O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61205

[Term]
id: CHEBI:52985
name: 2-hexacosenoic acid
def: "A C26 monounsaturated fatty acid with the double bond at the 2-position." []
synonym: "26:1, n-24" RELATED [ChEBI:]
synonym: "hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacosensaeure" RELATED [ChEBI:]
synonym: "C26:1, n-24" RELATED [ChEBI:]
synonym: "Hexacosenoic acid" RELATED [ChemIDplus:]
synonym: "1-Hexacosenoic acid" RELATED [ChemIDplus:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283
is_a: CHEBI:59202

[Term]
id: CHEBI:52984
name: trans-2-hexacosenoic acid
def: "The trans-isomer of 2-hexacosenoic acid" []
synonym: "trans-hexacos-2-enoic acid" RELATED [ChEBI:]
synonym: "(E)-2-hexacosenoic acid" RELATED [ChEBI:]
synonym: "Hexacos-2t-ensaeure" RELATED [ChEBI:]
synonym: "(2E)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-hexacos-2-enoic acid" RELATED [ChEBI:]
synonym: "trans-2-Hexacosensaeure" RELATED [ChEBI:]
synonym: "26:1, n-24 trans" RELATED [ChEBI:]
synonym: "hexacos-2t-enoic acid" RELATED [ChEBI:]
synonym: "C26:1, n-24 trans" RELATED [ChEBI:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-OCOZRVBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52985

[Term]
id: CHEBI:52986
name: cis-2-hexacosenoic acid
def: "The cis-isomer of 2-hexacosenoic acid" []
synonym: "(Z)-hexacos-2-enoic acid" RELATED [ChEBI:]
synonym: "(2Z)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacos-2c-ensaeure" RELATED [ChEBI:]
synonym: "cis-hexacos-2-enoic acid" RELATED [ChEBI:]
synonym: "C26:1, n-24 cis" RELATED [ChEBI:]
synonym: "(2Z)-2-hexacosenoic acid" RELATED [ChEBI:]
synonym: "hexacos-2c-enoic acid" RELATED [ChEBI:]
synonym: "26:1, n-24 cis" RELATED [ChEBI:]
synonym: "cis-2-Hexacosensaeure" RELATED [ChEBI:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-IZHYLOQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52985

[Term]
id: CHEBI:59202
name: straight-chain fatty acid
def: "Any fatty acid whose skeletal carbon atoms form an unbranched open chain." []
synonym: "straight-chain fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:36023
name: vaccenic acid
def: "An octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations." []
synonym: "18:1 (11)" RELATED [ChEBI:]
synonym: "Delta(11)-Octadecensaeure" RELATED [ChEBI:]
synonym: "Octadec-11-ensaeure" RELATED [ChEBI:]
synonym: "18:1 (n-7)" RELATED [ChEBI:]
synonym: "11-octadecenoic acid" RELATED [ChEBI:]
synonym: "octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18:1 (n-7)" RELATED [ChEBI:]
synonym: "C18:1 (11)" RELATED [ChEBI:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25634
relationship: is_conjugate_acid_of CHEBI:50498
is_a: CHEBI:59202

[Term]
id: CHEBI:28727
name: trans-vaccenic acid
alt_id: CHEBI:27260
alt_id: CHEBI:9918
def: "The trans- isomer of vaccenic acid." []
synonym: "18:1 trans-11" RELATED [ChEBI:]
synonym: "(E)-11-octadecenoic acid" RELATED [ChemIDplus:]
synonym: "C18:1 trans-11" RELATED [ChEBI:]
synonym: "(11E)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "TVA" RELATED [ChEBI:]
synonym: "11(E)-vaccenic acid" RELATED [ChEBI:]
synonym: "trans-octadec-11-enoic acid" RELATED [ChEBI:]
synonym: "octadec-11(E)-enoic acid" RELATED [ChEBI:]
synonym: "trans-11-Octadecensaeure" RELATED [ChEBI:]
synonym: "Vaccenic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-11-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(11E)-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36023
relationship: is_conjugate_acid_of CHEBI:30828

[Term]
id: CHEBI:50464
name: cis-vaccenic acid
alt_id: CHEBI:30826
alt_id: CHEBI:46425
def: "The cis- isomer of vaccenic acid." []
synonym: "cis-11-octadecenoic acid" RELATED [ChEBI:]
synonym: "asclepic acid" RELATED [EuroFIR:]
synonym: "cis-octadec-11-enoic acid" RELATED [ChEBI:]
synonym: "trans-11-Octadecensaeure" RELATED [ChEBI:]
synonym: "(Z)-octadec-11-enoic acid" RELATED [ChEBI:]
synonym: "(11Z)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-11-octadecenoic acid" RELATED [ChemIDplus:]
synonym: "VACCENIC ACID" RELATED [PDBeChem:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30827
is_a: CHEBI:36023

[Term]
id: CHEBI:25048
name: linolenic acid
def: "Any of two trienoic essential fatty acids; a nutrient essential to the formation of prostaglandins. Also used in making paints and synthetic resins." []
synonym: "C18:3" RELATED [ChEBI:]
synonym: "Linolensaeure" RELATED [ChEBI:]
synonym: "linolenic acids" RELATED [ChEBI:]
is_a: CHEBI:25633
is_a: CHEBI:59202

[Term]
id: CHEBI:27432
name: alpha-linolenic acid
alt_id: CHEBI:43891
alt_id: CHEBI:22462
alt_id: CHEBI:10298
def: "A C18, omega-3 essential fatty acid with cis-double bonds at positions 9, 12 and 15. Shown to have antithrombotic effect." []
synonym: "alpha-linolenic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(9,12,15)-linolenic acid" RELATED [CBN:]
synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "ALA" RELATED [ChEBI:]
synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "linolenic acid" RELATED [ChEBI:]
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "ALPHA-LINOLENIC ACID" EXACT [PDBeChem:]
synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Linolenic acid" EXACT [KEGG COMPOUND:]
synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25681
relationship: is_conjugate_acid_of CHEBI:32387
relationship: is_conjugate_acid_of CHEBI:528881
is_a: CHEBI:25048

[Term]
id: CHEBI:32388
name: alpha-linolenoyl group
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9,12,15)-linolenoyl" RELATED [CBN:]
synonym: "linolenoyl" RELATED [ChEBI:]
synonym: "alphaLnn" RELATED [CBN:]
synonym: "alpha-linolenoyl" RELATED [ChEBI:]
synonym: "C18H29O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:53754
name: 1-oleoyl-2-linolenoyl-PAP
def: "A modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." []
synonym: "1-[(9Z)-octadec-9-enoyloxy]-3-(phenylamino)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H73NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,31-33,36-37,43,46H,3-5,7,9-11,13,15-16,21-30,34-35,38-41H2,1-2H3/b8-6-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPKBKILETSRLMG-XEKZTXPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:53755
name: 1-linolenyl-2-linoleyl-PAP
def: "A modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3." []
synonym: "N-{2-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]propyl}aniline" RELATED [ChEBI:]
synonym: "C45H71NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,31-33,36-37,43,46H,3-4,6,8-10,15-16,21-30,34-35,38-41H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXBZLJYQLHNONL-LOYOHVQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:28661
name: gamma-linolenic acid
alt_id: CHEBI:24197
alt_id: CHEBI:10573
def: "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12." []
synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(6,9,12)-linolenic acid" RELATED [CBN:]
synonym: "gamolenic acid" RELATED [ChemIDplus:]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-cis,9-cis,12-cis-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "18:3 (n-6)" RELATED [ChEBI:]
synonym: "C18:3 (n-6)" RELATED [ChEBI:]
synonym: "Octadeca-6,9,12-triensaeure" RELATED [ChEBI:]
synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "gamma-Linolensaeure" RELATED [ChEBI:]
synonym: "GLA" RELATED [ChEBI:]
synonym: "gamoleic acid" RELATED [ChEBI:]
synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "C18:3, n-6,9,12 all-cis" RELATED [ChEBI:]
synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "gamma-Linolenic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36009
relationship: is_conjugate_acid_of CHEBI:32391
is_a: CHEBI:25048

[Term]
id: CHEBI:32390
name: gamma-linolenoyl group
synonym: "gamma-linolenoyl" RELATED [ChEBI:]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "gammaLnn" RELATED [CBN:]
synonym: "(6,9,12)-linolenoyl" RELATED [CBN:]
synonym: "C18H29O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37810
name: octadecatetraenoic acid
def: "A polyunsaturated fatty acid whose structure contains double bonds at any four positions of an 18-carbon straight chain." []
synonym: "18:4" RELATED [ChEBI:]
synonym: "octadecatetraenoic acids" RELATED [ChEBI:]
synonym: "C18:4" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:59202

[Term]
id: CHEBI:32408
name: parinaric acid
def: "An octadecatetraenoic acid containing a conjugated system of  double bonds at positions 9, 11, 13 and 15." []
synonym: "18:4 (n-3)" RELATED [ChEBI:]
synonym: "9,11,13,15-octadecatetraenoic acid" RELATED [ChemIDplus:]
synonym: "C18:4 (n-3)" RELATED [ChEBI:]
synonym: "octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "parinaric acid" EXACT [ChemIDplus:]
synonym: "parinaric acids" RELATED [ChEBI:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CCC=CC=CC=CC=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37810

[Term]
id: CHEBI:32409
name: cis-parinaric acid
def: "The (9Z,11E,13E,15Z)-isomer of parinaric acid." []
synonym: "alpha-Parinarinsaeure" RELATED [ChEBI:]
synonym: "alpha-parinaric acid" RELATED [ChEBI:]
synonym: "octadeca-9c,11t,13t,15c-tetraenoic acid" RELATED [ChEBI:]
synonym: "(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:]
synonym: "Octadeca-9c,11t,13t,15c-tetraensaeure" RELATED [ChEBI:]
synonym: "cis,trans,trans,cis-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:]
synonym: "C18:4, n-3 cis, 5 cis, 7 trans, 9 trans" RELATED [ChEBI:]
synonym: "cis-9,trans-11,trans-13,cis-15-Octadecatetraensaeure" RELATED [ChEBI:]
synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-cis,11-trans,13-trans,15-cis-octadecatetraenoic acid" RELATED [ChEBI:]
synonym: "9c11t13t15c-18:4" RELATED [ChEBI:]
synonym: "alpha-parinaric acid" RELATED [ChEBI:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-ZSCYQOFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32408
relationship: is_conjugate_acid_of CHEBI:32414

[Term]
id: CHEBI:32410
name: trans-parinaric acid
def: "The all-trans- isomer of parinaric acid." []
synonym: "all-trans-9,11,13,15-octadecatetraenoic acid" RELATED [ChEBI:]
synonym: "octadeca-9t,11t,13t,15t-tetraenoic acid" RELATED [ChEBI:]
synonym: "beta-parinaric acid" RELATED [ChEBI:]
synonym: "all-trans-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:]
synonym: "(E,E,E,E)-octadeca-9,11,13,15-tetraenoic acid" RELATED [ChEBI:]
synonym: "all-trans-parinaric acid" RELATED [ChEBI:]
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadeca-9t,11t,13t,15t-tetraensaeure" RELATED [ChEBI:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-BYFNFPHLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32408
relationship: is_conjugate_acid_of CHEBI:32416

[Term]
id: CHEBI:25897
name: pentenoic acid
def: "Any C5, straight-chain, monounsaturated fatty acid." []
synonym: "pentenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentenoic acids" RELATED [ChEBI:]
synonym: "C5:1" RELATED [ChEBI:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:26666
is_a: CHEBI:59202

[Term]
id: CHEBI:35936
name: pent-4-enoic acid
def: "A pentenoic acid having the double bond at position 4." []
synonym: "allyl acetic acid" RELATED [LIPID MAPS:]
synonym: "4-pentenic acid" RELATED [ChEBI:]
synonym: "3-vinylpropionic acid" RELATED [ChEBI:]
synonym: "allylacetic acid" RELATED [ChemIDplus:]
synonym: "4-penten-1-oic acid" RELATED [ChEBI:]
synonym: "pent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Pentensaeure" RELATED [ChEBI:]
synonym: "4-pentenoic acid" RELATED [ChemIDplus:]
synonym: "Allylessigsaeure" RELATED [ChEBI:]
synonym: "Delta(4)-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVAMZGADVCBITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25897
relationship: is_conjugate_acid_of CHEBI:35935

[Term]
id: CHEBI:37318
name: 2-oxopent-4-enoic acid
def: "A 2-oxo monocarboxylic acid that has formula C5H6O3." []
synonym: "2-oxo-4-pentenoic acid" RELATED [ChemIDplus:]
synonym: "2-keto-4-pentenoic acid" RELATED [ChemIDplus:]
synonym: "2-oxopent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O3" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOXRYJAWRSNUJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:11641

[Term]
id: CHEBI:35939
name: pent-2-enoic acid
def: "A pentenoic acid having the double bond at position 2." []
synonym: "Pent-2-ensaeure" RELATED [ChEBI:]
synonym: "Propylidenessigsaeure" RELATED [ChEBI:]
synonym: "alpha-pentenoic acid" RELATED [ChEBI:]
synonym: "beta-Aethylacrylsaeure" RELATED [ChEBI:]
synonym: "alpha-Butylen-alpha-carbonsaeure" RELATED [ChEBI:]
synonym: "C5:1, n-3" RELATED [ChEBI:]
synonym: "pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Aethyl-acrylsaeure" RELATED [ChEBI:]
synonym: "alpha.beta-Pentensaeure" RELATED [ChEBI:]
synonym: "beta-ethyl acrylic acid" RELATED [LIPID MAPS:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25897

[Term]
id: CHEBI:28993
name: cis-acetylacrylic acid
alt_id: CHEBI:10481
alt_id: CHEBI:23305
def: "A 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone." []
synonym: "cis-4-oxopent-2-enoic acid" RELATED [ChEBI:]
synonym: "(2Z)-4-oxopent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-acetylacrylic acid" RELATED [ChEBI:]
synonym: "C5H6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGTKSWVCNVUVHG-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35950

[Term]
id: CHEBI:38366
name: trans-pent-2-enoic acid
def: "A pent-3-enoic acid in trans- configuration." []
synonym: "C5:1, n-3 trans" RELATED [ChEBI:]
synonym: "trans-Pent-2-ensaeure" RELATED [ChEBI:]
synonym: "(E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5:1, n-3 trans" RELATED [ChEBI:]
synonym: "E-2-Pentencarbonsaeure" RELATED [ChEBI:]
synonym: "(E)-2-pentenic acid" RELATED [ChEBI:]
synonym: "(2E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Pent-2t-ensaeure" RELATED [ChEBI:]
synonym: "(E)-pent-2-en-1-oic acid" RELATED [ChemIDplus:]
synonym: "trans-2-pentenic acid" RELATED [ChemIDplus:]
synonym: "trans-2-pentenoic acid" RELATED [ChEBI:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35939

[Term]
id: CHEBI:38367
name: cis-pent-2-enoic acid
def: "A pent-3-enoic acid in cis- configuration." []
synonym: "Pent-2c-ensaeure" RELATED [ChEBI:]
synonym: "pent-2c-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-2-pentenoic acid" RELATED [ChEBI:]
synonym: "(2Z)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Z-2-Pentencarbonsaeure" RELATED [ChEBI:]
synonym: "C5:1, n-3 cis" RELATED [ChEBI:]
synonym: "cis-beta-Aethylacrylsaeure" RELATED [ChEBI:]
synonym: "cis-2-pentenoic acid" RELATED [ChEBI:]
synonym: "cis-Pent-2-ensaeure" RELATED [ChEBI:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35939

[Term]
id: CHEBI:38368
name: pent-3-enoic acid
def: "A pentenoic acid having the double bond at position 3." []
synonym: "beta-Aethyliden-propionsaeure" RELATED [ChEBI:]
synonym: "1-propenylacetate" RELATED [ChEBI:]
synonym: "Pent-3-ensaeure" RELATED [ChEBI:]
synonym: "beta-Butylen-alpha-carbonsaeure" RELATED [ChEBI:]
synonym: "C5:1, n-2" RELATED [ChEBI:]
synonym: "beta-pentenoic acid" RELATED [ChEBI:]
synonym: "pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta.gamma-Pentensaeure" RELATED [ChEBI:]
synonym: "3-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-penteic acid" RELATED [LIPID MAPS:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25897

[Term]
id: CHEBI:38369
name: cis-pent-3-enoic acid
def: "A pent-3-enoic acid in cis- configuration." []
synonym: "(Z)-3-pentenoic acid" RELATED [ChEBI:]
synonym: "(Z)-pent-3-enoic acid" RELATED [ChEBI:]
synonym: "C5:1, n-2 cis" RELATED [ChEBI:]
synonym: "cis-beta,gamma-penteneoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Z-3-Pentensaeure" RELATED [ChEBI:]
synonym: "cis-3-pentenoic acid" RELATED [ChEBI:]
synonym: "cis-Pent-3-ensaeure" RELATED [ChEBI:]
synonym: "(3Z)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38368

[Term]
id: CHEBI:38370
name: trans-pent-3-enoic acid
def: "A pent-3-enoic acid in trans- configuration." []
synonym: "E-3-Pentensaeure" RELATED [ChEBI:]
synonym: "trans-Pent-3-ensaeure" RELATED [ChEBI:]
synonym: "trans-beta,gamma-penteneoic acid" RELATED [ChEBI:]
synonym: "pent-3t-enoic acid" RELATED [ChEBI:]
synonym: "trans-3-pentenoic acid" RELATED [ChEBI:]
synonym: "(3E)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-pent-3-en-1-oic acid" RELATED [ChemIDplus:]
synonym: "(E)-3-pentenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C5:1, n-2 trans" RELATED [ChEBI:]
synonym: "(E)-pent-3-enoic acid" RELATED [ChEBI:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38368

[Term]
id: CHEBI:25627
name: octadecadienoic acid
def: "Any straight-chain, C18 polyunsaturated fatty acid having two C=C double bonds." []
synonym: "C18:2" RELATED [ChEBI:]
synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "18:2" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:59202

[Term]
id: CHEBI:17351
name: linoleic acid
alt_id: CHEBI:6479
alt_id: CHEBI:42395
alt_id: CHEBI:25047
def: "An octadecadienoic acid containing two E (cis) double bonds at positions 9 and 12." []
synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID MAPS:]
synonym: "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico" RELATED [ChEBI:]
synonym: "all-cis-9,12-octadecadienoic acid" RELATED [ChEBI:]
synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "linolic acid" RELATED [ChEBI:]
synonym: "cis,cis-linoleic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acido linoleico" RELATED [ChEBI:]
synonym: "LA" RELATED [ChEBI:]
synonym: "cis,cis-9,12-octadecadienoic acid" RELATED [ChEBI:]
synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus:]
synonym: "C18:2, n-6,9 all-cis" RELATED [ChEBI:]
synonym: "acide linoleique" RELATED [ChEBI:]
synonym: "cis,cis-linoleic acid" RELATED [ChEBI:]
synonym: "acide cis-linoleique" RELATED [ChEBI:]
synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "Linoleic acid" EXACT [KEGG COMPOUND:]
synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "LINOLEIC ACID" EXACT [PDBeChem:]
synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25627
relationship: is_conjugate_acid_of CHEBI:30245

[Term]
id: CHEBI:34485
name: 8(R)-HPODE
def: "The 8(R)-isomer of HPODE." []
synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:]
synonym: "8(R)-HPODE" EXACT [KEGG COMPOUND:]
synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8R)-8-hydroperoxylinoleic acid" RELATED [ChEBI:]
synonym: "(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36329
relationship: is_conjugate_acid_of CHEBI:58659
is_a: CHEBI:36326

[Term]
id: CHEBI:15658
name: 7(S),8(S)-DiHODE
alt_id: CHEBI:267
alt_id: CHEBI:10944
def: "A dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid." []
synonym: "(7S,8S)-dihydroxylinoleic acid" RELATED [ChEBI:]
synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(7S,8S)-DiHODE" RELATED [KEGG COMPOUND:]
synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" RELATED [UniProt:]
synonym: "C18H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMONGVDUESEHOK-MPOZZNMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36326
relationship: is_conjugate_acid_of CHEBI:57468
is_a: CHEBI:35972

[Term]
id: CHEBI:41509
name: cholesteryl linoleate
def: "A cholesteryl octadeca-9,12-dienoate that has formula C45H76O2." []
synonym: "(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate" RELATED [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate" RELATED [ChemIDplus:]
synonym: "CHOLESTERYL LINOLEATE" EXACT [PDBeChem:]
synonym: "(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate" RELATED [ChemIDplus:]
synonym: "C45H76O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46903

[Term]
id: CHEBI:50097
name: 13-hydroperoxylinoleic acid
def: "A lipid hydroperoxide that has formula C18H32O4." []
synonym: "13-Hpla" RELATED [ChemIDplus:]
synonym: "(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O4" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCC(OO)=CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15?" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITZHGZMZQUJODL-MMDKRFMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61051

[Term]
id: CHEBI:15657
name: (11S)-11-hydroperoxylinoleic acid
alt_id: CHEBI:266
alt_id: CHEBI:10943
def: "The 11-hydroperoxy derivative of linoleic acid having (S)-configuration." []
synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLWDMWAXENHPLY-PDBSFCERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36329
relationship: is_conjugate_acid_of CHEBI:57467

[Term]
id: CHEBI:53752
name: 1-oleyl-2-linoleyl-PAP
def: "A modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." []
synonym: "1-anilino-2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H73NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUXGUZSWIDJNES-RQOIEFAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:63216
name: 5(S),8(R)-DiHODE
def: "A dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid." []
synonym: "(5S,8R)-5,8-dihydroxylinoleic acid" RELATED [ChEBI:]
synonym: "(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/b7-6-,11-9-/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVXOCQUHJDKXHR-JFKQHRMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36326
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:63217

[Term]
id: CHEBI:24993
name: laballenic acid
def: "A C18, 5,6-allenic fatty acid." []
synonym: "octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "18:2" RELATED [ChEBI:]
synonym: "5,6-octadecadienoic acid" RELATED [LIPID MAPS:]
synonym: "Laballensaeure" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22355
is_a: CHEBI:25627

[Term]
id: CHEBI:38401
name: (R)-laballenic acid
def: "The (R)-enantiomer of laballenic acid." []
synonym: "(-)-laballenic acid" RELATED [ChEBI:]
synonym: "(5R)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24993

[Term]
id: CHEBI:38402
name: (S)-laballenic acid
def: "The (S)-enantiomer of laballenic acid." []
synonym: "(5S)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-laballenic acid" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24993

[Term]
id: CHEBI:61159
name: conjugated linoleic acid
def: "An octadecadienoic acid having a system of two conjugated double bonds at any position." []
synonym: "CLA" RELATED [ChEBI:]
synonym: "C18:2" RELATED [ChEBI:]
synonym: "CLAs" RELATED [ChEBI:]
synonym: "conjugated linoleic acids" RELATED [ChEBI:]
is_a: CHEBI:25627

[Term]
id: CHEBI:36025
name: octadeca-9,11-dienoic acid
def: "A conjugated linoleic acid that has formula C18H32O2." []
synonym: "9,11-octadecadienoic acid" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:38393
is_a: CHEBI:61159

[Term]
id: CHEBI:32798
name: 9-cis,11-trans-octadecadienoic acid
alt_id: CHEBI:20825
alt_id: CHEBI:2339
def: "An octadeca-9,11-dienoic acid having 9-cis,11-trans-stereochemistry." []
synonym: "9,11-cis,trans-octadecanoic acid" RELATED [ChEBI:]
synonym: "(9Z,11E)-octadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18:2, n-7,9 trans,cis" RELATED [ChEBI:]
synonym: "(Z,E)-octadeca-9,11-dienoic acid" RELATED [ChEBI:]
synonym: "cis-9,trans-11-CLA" RELATED [ChEBI:]
synonym: "cis-9,trans-11 conjugated linoleic acid" RELATED [ChEBI:]
synonym: "9(Z),11(E)-octadecadienoic acid" RELATED [ChEBI:]
synonym: "rumenic acid" RELATED [ChEBI:]
synonym: "9-cis-11-trans-linoleic acid" RELATED [ChEBI:]
synonym: "(9Z,11E)-Octadecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17539
is_a: CHEBI:36025

[Term]
id: CHEBI:15655
name: 13(S)-HPODE
alt_id: CHEBI:18620
alt_id: CHEBI:18619
alt_id: CHEBI:264
alt_id: CHEBI:39536
alt_id: CHEBI:10941
def: "The (S)-enantiomer of 13-HPODE" []
synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13(S)-HPODE" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "13S-Hydroperoxy-9Z,11E-octadecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:]
synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36329
relationship: is_conjugate_acid_of CHEBI:57466

[Term]
id: CHEBI:36331
name: octadeca-10,12-dienoic acid
def: "A conjugated linoleic acid having double bonds at positions 10 and 12." []
synonym: "10,12-18:2" RELATED [ChEBI:]
synonym: "octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,12-octadecadienoic acid" RELATED [ChEBI:]
synonym: "C18:2, n-6,8" RELATED [ChEBI:]
synonym: "18:2, n-6,8" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKJZMAHZJGSBKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61159

[Term]
id: CHEBI:44526
name: 10-trans,12-cis-octadecadienoic acid
alt_id: CHEBI:44522
alt_id: CHEBI:38395
def: "An octadeca-10,12-dienoic acid having 10-trans,12-cis-configuration." []
synonym: "10-trans-12-cis-octadecadienoic acid" RELATED [ChEBI:]
synonym: "10,12-trans,cis-octadecanoic acid" RELATED [ChEBI:]
synonym: "10-trans-12-cis-conjugated linoleic acid" RELATED [ChEBI:]
synonym: "10-trans-12-cis-CLA" RELATED [ChEBI:]
synonym: "(E,Z)-octadeca-10,12-dienoic acid" RELATED [ChEBI:]
synonym: "C18:2, n-6,8 cis,trans" RELATED [ChEBI:]
synonym: "10-trans-12-cis-linoleic acid" RELATED [ChEBI:]
synonym: "(10E,12Z)-octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKJZMAHZJGSBKD-NMMTYZSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36331

[Term]
id: CHEBI:34498
name: 9(S)-HPODE
def: "An HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration)." []
synonym: "9(S)-HPODE" EXACT [KEGG COMPOUND:]
synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HPOD" RELATED [KEGG COMPOUND:]
synonym: "(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoic acid" RELATED [ChEBI:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGUNZIWGNMQSBM-UINYOVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36329
relationship: is_conjugate_acid_of CHEBI:60955

[Term]
id: CHEBI:25633
name: octadecatrienoic acid
def: "Any straight-chain, C18 polyunsaturated fatty acid having three C=C double bonds." []
synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadecatriensaeure" RELATED [ChEBI:]
synonym: "C18:3" RELATED [ChEBI:]
synonym: "18:3" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:59202
relationship: is_conjugate_acid_of CHEBI:36434

[Term]
id: CHEBI:38386
name: 11,13,15-octadecatrienoic acid
def: "Any octadecatrienoic acid with three fully-conjugated double bonds at positions 11, 13 and 15." []
synonym: "11,13,15-octadecatrienoic acids" RELATED [ChEBI:]
synonym: "11,13,15-Octadecatriensaeure" RELATED [ChEBI:]
synonym: "Octadeca-11,13,15-triensaeure" RELATED [ChEBI:]
synonym: "octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11,13,15-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "C18:3 n-3,5,7" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSXWVPXJLXTOQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25633

[Term]
id: CHEBI:44602
name: (E,E,Z)-octadeca-11,13,15-trienoic acid
alt_id: CHEBI:38385
alt_id: CHEBI:44599
def: "A 11,13,15-octadecatrienoic acid that has formula C18H30O2." []
synonym: "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C=C/C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38386

[Term]
id: CHEBI:38387
name: 9,11,15-octadecatrienoic acid
def: "Any octadecatrienoic acid with three double bonds at positions 9, 11 and 15." []
synonym: "9,11,15-octadecatrienoic acids" RELATED [ChEBI:]
synonym: "C18:3, n-3,7,9" RELATED [ChEBI:]
synonym: "octadeca-9,11,15-trienoic acids" RELATED [ChEBI:]
synonym: "9,11,15-Octadecatriensaeure" RELATED [ChEBI:]
synonym: "Octadeca-9,11,15-triensaeure" RELATED [ChEBI:]
synonym: "octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25633
relationship: is_conjugate_acid_of CHEBI:38390

[Term]
id: CHEBI:48907
name: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid
def: "A 9,11,15-octadecatrienoic acid that has formula C18H30O2." []
synonym: "(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-QQFSJYTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38387

[Term]
id: CHEBI:48905
name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
def: "A lipid hydroperoxide that has formula C18H30O4." []
synonym: "13(S)-HPOT" RELATED [ChEBI:]
synonym: "13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYQGVDXDXBAABN-FQSPHKRJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58757
is_a: CHEBI:61051

[Term]
id: CHEBI:38388
name: 9,11,14-octadecatrienoic acid
def: "Any octadecatrienoic acid with three double bonds at positions 9, 11 and 14" []
synonym: "9,11,14-Octadecatriensaeure" RELATED [ChEBI:]
synonym: "9,11,14-octadecatrienoic acids" RELATED [ChEBI:]
synonym: "Octadeca-9,11,14-triensaeure" RELATED [ChEBI:]
synonym: "C18:3, n-4,7,9" RELATED [ChEBI:]
synonym: "octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11,14-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "octadeca-9,11,14-trienoic acids" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25633
relationship: is_conjugate_acid_of CHEBI:38391

[Term]
id: CHEBI:38389
name: (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid
def: "A 9,11,14-octadecatrienoic acid that has formula C18H30O2." []
synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-IEQSJTAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38388

[Term]
id: CHEBI:15656
name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid
alt_id: CHEBI:265
alt_id: CHEBI:19145
alt_id: CHEBI:18622
def: "A lipid hydroperoxide that is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid; an intermediate in prostaglandin and leukotriene metabolism, and substrate of the lyase enzyme hydroperoxide dehydratase." []
synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13S)-HpOTrE" RELATED [ChEBI:]
synonym: "(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAYSZOBJMGOTG-NVZNDERGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36435
is_a: CHEBI:25384
is_a: CHEBI:61051

[Term]
id: CHEBI:38396
name: lamenallenic acid
def: "An allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position." []
synonym: "(E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "Lamenallensaeure" RELATED [ChEBI:]
synonym: "trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "18:3 5,6,16t" RELATED [ChEBI:]
synonym: "(16E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22355
is_a: CHEBI:25633

[Term]
id: CHEBI:38403
name: (R)-lamenallenic acid
def: "The (R)-enantiomer of lamenallenic acid." []
synonym: "(-)-trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "(R,E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "(-)-trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(5R,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-lamenallenic acid" RELATED [ChEBI:]
synonym: "(R,E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(-)-Lamenallensaeure" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-IBUXWKBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38396

[Term]
id: CHEBI:38413
name: (S)-lamenallenic acid
def: "The (S)-enantiomer of lamenallenic acid." []
synonym: "(R,E)-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "(S,E)-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(+)-lamenallenic acid" RELATED [ChEBI:]
synonym: "(+)-trans-5,6,16-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "(5S,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-trans-octadeca-5,6,16-trienoic acid" RELATED [ChEBI:]
synonym: "(+)-Lamenallensaeure" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-YWVDXFKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38396

[Term]
id: CHEBI:61160
name: conjugated linolenic acid
def: "Any n-3 (alpha) or n-6 (gamma)  octadecatrienoic acid in which at least two of the three double bonds are conjugated." []
synonym: "CLnA" RELATED [ChEBI:]
synonym: "conjugated linolenic acids" RELATED [ChEBI:]
synonym: "C18:3" RELATED [ChEBI:]
synonym: "CLN" RELATED [ChEBI:]
synonym: "18:3" RELATED [ChEBI:]
synonym: "CLnAs" RELATED [ChEBI:]
is_a: CHEBI:25633

[Term]
id: CHEBI:38382
name: 9,11,13-octadecatrienoic acid
def: "Any octadecatrienoic acid with three fully-conjugated double bonds at positions 9, 11 and 13." []
synonym: "octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadeca-9,11,13-trienoic acids" RELATED [ChEBI:]
synonym: "eleostearic acid" RELATED [ChemIDplus:]
synonym: "C18:3 n-5,7,9" RELATED [ChEBI:]
synonym: "9,11,13-octadecatrienoic acids" RELATED [ChemIDplus:]
synonym: "n-9-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61160

[Term]
id: CHEBI:10275
name: alpha-eleostearic acid
def: "A conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively." []
synonym: "c9,t11,t13-linolenic acid" RELATED [ChEBI:]
synonym: "alpha-Eleostearic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9c,11t,13t-CLnA" RELATED [ChEBI:]
synonym: "9c11t13t-18:3" RELATED [ChEBI:]
synonym: "(9Z,11E,13E)-9,11,13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-ESA" RELATED [ChEBI:]
synonym: "c9,t11,t13-CLnA" RELATED [ChEBI:]
synonym: "(Z,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:]
synonym: "(9Z,11E,13E)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "9-cis,11-trans,13-trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "9cis,11trans,13trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "elaeostearic acid" RELATED [ChEBI:]
synonym: "ELA" RELATED [ChEBI:]
synonym: "alpha-ELA" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-WPOADVJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38382

[Term]
id: CHEBI:8638
name: punicic acid
def: "A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively." []
synonym: "octadeca-9c,11t,13c-trienoic acid" RELATED [ChEBI:]
synonym: "cis-9,trans-11,cis-13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:]
synonym: "Punicic acid" EXACT [KEGG COMPOUND:]
synonym: "C18:3 n-5 cis, 7 trans, 9 cis" RELATED [ChEBI:]
synonym: "9cis,11trans,13cis-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "9c,11t,13c-18:3" RELATED [ChEBI:]
synonym: "9-cis,11-trans,13-cis-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "Octadeca-9c,11t,13c-triensaeure" RELATED [ChEBI:]
synonym: "9c,11t,13c-linolenic acid" RELATED [ChEBI:]
synonym: "(Z,E,Z)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:]
synonym: "trichosanic acid" RELATED [ChEBI:]
synonym: "(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-BGDVVUGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38382

[Term]
id: CHEBI:38383
name: (E,Z,E)-octadeca-9,11,13-trienoic acid
def: "A  9,11,13-octadecatrienoic acid having its double bonds in trans, cis and trans configurations, respectively." []
synonym: "t9,c11,t13-linolenic acid" RELATED [ChEBI:]
synonym: "t9,c11,t13-CLnA" RELATED [ChEBI:]
synonym: "C18:3 n-5 trans, 7 cis, 9 trans" RELATED [ChEBI:]
synonym: "9t,11c,13t-linolenic acid" RELATED [ChEBI:]
synonym: "(9E,11Z,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "octadeca-9t,11c,13t-trienoic acid" RELATED [ChEBI:]
synonym: "Octadeca-9t,11c,13t-triensaeure" RELATED [ChEBI:]
synonym: "9t,11c,13t-conjugated linolenic acid" RELATED [ChEBI:]
synonym: "9trans,11-cis,13trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "t9,c11,t13-CLN" RELATED [ChEBI:]
synonym: "(9E,11Z,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9t,11c,13t-CLnA" RELATED [ChEBI:]
synonym: "t9,c11,t13-conjugated linolenic acid" RELATED [ChEBI:]
synonym: "9t,11c,13t-CLN" RELATED [ChEBI:]
synonym: "(E,Z,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "9-trans,11-cis,13-trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C=C/C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38382

[Term]
id: CHEBI:38384
name: all-trans-octadeca-9,11,13-trienoic acid
def: "The all-trans isomer of 9,11,13-octadecatrienoic acid." []
synonym: "C18:3, n-5,7,9 all-trans" RELATED [ChEBI:]
synonym: "t9,t11,t13-CLnA" RELATED [ChEBI:]
synonym: "(E,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:]
synonym: "beta-eleostearic acid" RELATED [ChEBI:]
synonym: "(9E,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9trans,11trans,13trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "Octadeca-9t,11t,13t-triensaeure" RELATED [ChEBI:]
synonym: "t9,t11,t13-linolenic acid" RELATED [ChEBI:]
synonym: "9t,11t,13t-CLN" RELATED [ChEBI:]
synonym: "(E,E,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "9-trans,11-trans,13-trans-octadecatrienoic acid" RELATED [ChEBI:]
synonym: "octadeca-9t,11t,13t-trienoic acid" RELATED [ChEBI:]
synonym: "t9,t11,t13-conjugated linolenic acid" RELATED [ChEBI:]
synonym: "9t,11t,13t-conjugated linolenic acid" RELATED [ChEBI:]
synonym: "9t,11t,13t-CLnA" RELATED [ChEBI:]
synonym: "9t,11t,13t-linolenic acid" RELATED [ChEBI:]
synonym: "t9,t11,t13-CLN" RELATED [ChEBI:]
synonym: "(9E,11E,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-SUTYWZMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38382

[Term]
id: CHEBI:36034
name: octadecynoic acid
def: "Any C18, straight-chain, monounsaturated fatty acid having a C#C triple-bond at any position." []
synonym: "octadecynoic acids" RELATED [ChEBI:]
synonym: "octadecynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "a-18:1" RELATED [ChEBI:]
synonym: "ODYA" RELATED [ChEBI:]
synonym: "ODYAs" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904
is_a: CHEBI:59202
is_a: CHEBI:25380

[Term]
id: CHEBI:28801
name: stearolic acid
alt_id: CHEBI:20840
alt_id: CHEBI:9255
def: "An octadecynoic acid having its triple bond at position 9." []
synonym: "9-octadecynoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(9)-octadecynoic acid" RELATED [ChEBI:]
synonym: "9-ODA" RELATED [ChEBI:]
synonym: "Stearolsaeure" RELATED [ChEBI:]
synonym: "Octadec-9-insaeure" RELATED [ChEBI:]
synonym: "octadec-9-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9a-18:1" RELATED [ChEBI:]
synonym: "9-stearolic acid" RELATED [ChEBI:]
synonym: "9-ODYA" RELATED [ChEBI:]
synonym: "Stearolic acid" EXACT [KEGG COMPOUND:]
synonym: "9-Stearolic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGTIBVZDHOMOKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36034

[Term]
id: CHEBI:38362
name: tariric acid
def: "An octadecynoic acid having its triple bond at position 6." []
synonym: "octadec-6-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Telfairiasaeure" RELATED [ChEBI:]
synonym: "Octadec-6-insaeure" RELATED [ChEBI:]
synonym: "Heptadecin-(5)-carbonsaeure" RELATED [ChEBI:]
synonym: "Taririnsaeure" RELATED [ChEBI:]
synonym: "6-octadecynoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(6)-octadecynoic acid" RELATED [ChEBI:]
synonym: "6-ODYA" RELATED [ChEBI:]
synonym: "6-ODA" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC#CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVZXZHWIIXHZOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36034

[Term]
id: CHEBI:38394
name: 11-octadecynoic acid
def: "An octadecynoic acid having its triple bond at position 11." []
synonym: "11-octadecynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Octadec-11-incarbonsaeure" RELATED [ChEBI:]
synonym: "11-ODYA" RELATED [ChEBI:]
synonym: "Heptadecin-(10)-carbonsaeure" RELATED [ChEBI:]
synonym: "Delta(11)-octadecynoic acid" RELATED [ChEBI:]
synonym: "11-Octadecynsaeure" RELATED [ChEBI:]
synonym: "octadec-11-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-ODA" RELATED [ChEBI:]
synonym: "Octadec-11-insaeure" RELATED [ChEBI:]
synonym: "11-Octadecinsaeure" RELATED [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC#CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDRONPBCNLMFBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36034

[Term]
id: CHEBI:61234
name: octadecadiynoic acid
def: "Any C18 straight-chain fatty acid having two C#C triple bonds." []
synonym: "octadecadiynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadecadiynoic acids" RELATED [ChEBI:]
synonym: "aa-18:2" RELATED [ChEBI:]
is_a: CHEBI:25380
is_a: CHEBI:15904
is_a: CHEBI:59202
is_a: CHEBI:26208

[Term]
id: CHEBI:32411
name: 10,12-octadecadiynoic acid
def: "An octadecadiynoic acid having its triple bonds at positions 10 and 12." []
synonym: "10a12a-18:2" RELATED [ChEBI:]
synonym: "Octadeca-10,12-diinsaeure" RELATED [ChEBI:]
synonym: "octadeca-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,12-octadecadiynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC#CC#CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNNYSRHBDYRXCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61234

[Term]
id: CHEBI:36004
name: tetradecenoic acid
def: "Any C14 straight-chain monounsaturated fatty acid having one C=C double bond." []
synonym: "tetradecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetradecenoic acids" RELATED [ChEBI:]
synonym: "acide tetradecenoique" RELATED [IUPAC:]
synonym: "14:1" RELATED [ChEBI:]
synonym: "C14:1" RELATED [ChEBI:]
synonym: "Tetradecensaeuren" RELATED [ChEBI:]
synonym: "Tetradecensaeure" RELATED [ChEBI:]
synonym: "acides tetradecenoiques" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413
is_a: CHEBI:59202

[Term]
id: CHEBI:27781
name: myristoleic acid
alt_id: CHEBI:7058
alt_id: CHEBI:25454
def: "A C14, long-chain, monounsaturated fatty acid with cytotoxic and apoptosis-inducing effects." []
synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [ChEBI:]
synonym: "9Z-tetradecenoic acid" RELATED [ChEBI:]
synonym: "cis-9-tetradecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-tetradec-9-enoic acid" RELATED [ChEBI:]
synonym: "(9Z)-Tetradecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Myristoleic acid" EXACT [KEGG COMPOUND:]
synonym: "9-Tetradecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(Z)-Tetradec-9-enoic acid" RELATED [KEGG COMPOUND:]
synonym: "C14H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWWVWXASSLXJHU-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004
relationship: is_conjugate_acid_of CHEBI:32370
is_a: CHEBI:15904

[Term]
id: CHEBI:37271
name: trans-2-tetradecenoic acid
def: "A 2-tetradecenoic acid having trans-configuration." []
synonym: "(E)-tetradec-2-enoic acid" RELATED [ChEBI:]
synonym: "acido trans-2-tetradecenoico" RELATED [ChEBI:]
synonym: "trans-2-tetradecenoic acid" EXACT [ChEBI:]
synonym: "C14:1, n-12 trans" RELATED [ChEBI:]
synonym: "1-tridecenylcarboxylic acid" RELATED [ChEBI:]
synonym: "(2E)-tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide trans-2-tetradecenoique" RELATED [ChEBI:]
synonym: "trans-tetradec-2-enoic acid" RELATED [ChEBI:]
synonym: "(E)-2-tetradecenoic acid" RELATED [ChEBI:]
synonym: "14:1, n-12 trans" RELATED [ChEBI:]
synonym: "trans-2-Tetradecensaeure" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYFOBGPNPINBU-OUKQBFOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004
is_a: CHEBI:61366

[Term]
id: CHEBI:38331
name: 11-tetradecenoic acid
def: "A tetradecenoic acid having its double bond in the 11-position." []
synonym: "14:1, n-3" RELATED [ChEBI:]
synonym: "acide 11-tetradecenoique" RELATED [ChEBI:]
synonym: "11-Tetradecensaeure" RELATED [ChEBI:]
synonym: "C14:1, n-3" RELATED [ChEBI:]
synonym: "Tetradec-11-ensaeure" RELATED [ChEBI:]
synonym: "tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004

[Term]
id: CHEBI:37274
name: trans-11-tetradecenoic acid
def: "The trans-isomer of tetradec-11-enoic acid." []
synonym: "trans-11-tetradecenoic acid" EXACT [ChEBI:]
synonym: "18:1 n-3 trans" RELATED [ChEBI:]
synonym: "trans-tetradec-11-enoic acid" RELATED [ChEBI:]
synonym: "(11E)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide trans-11-tetradecenoique" RELATED [ChEBI:]
synonym: "(E)-tetradec-11-enoic acid" RELATED [ChEBI:]
synonym: "C18:1 n-3 trans" RELATED [ChEBI:]
synonym: "(E)-11-tetradecenoic acid" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38331

[Term]
id: CHEBI:37273
name: cis-11-tetradecenoic acid
def: "The cis-isomer of tetradec-11-enoic acid." []
synonym: "18:1 n-3 cis" RELATED [ChEBI:]
synonym: "C18:1 n-3 cis" RELATED [ChEBI:]
synonym: "acide cis-11-tetradecenoique" RELATED [ChEBI:]
synonym: "(Z)-tetradec-11-enoic acid" RELATED [ChEBI:]
synonym: "(11Z)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-11-tetradecenoic acid" EXACT [ChEBI:]
synonym: "cis-tetradec-11-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-11-tetradecenoic acid" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38331

[Term]
id: CHEBI:53206
name: cis-tetradec-7-enoic acid
def: "A tetradecenoic acid having a cis-double bond at the 7-position." []
synonym: "(cis-Delta(7))-tetradecenoic acid" RELATED [ChEBI:]
synonym: "Tetradec-7c-ensaeure" RELATED [ChEBI:]
synonym: "tetradec-7c-enoic acid" RELATED [ChEBI:]
synonym: "acido cis-7-tetradecenoico" RELATED [ChEBI:]
synonym: "Tetradecensaeure(cis-Delta(7))" RELATED [ChEBI:]
synonym: "Tetradecen-(7c)-saeure" RELATED [ChEBI:]
synonym: "(7Z)-tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7Z-tetradecenoic acid" RELATED [LIPID MAPS:]
synonym: "(Z)-7-tetradecenoic acid" RELATED [ChEBI:]
synonym: "(Z)-tetradec-7-enoic acid" RELATED [ChEBI:]
synonym: "(7Z)-tetradec-7-enic acid" RELATED [ChEBI:]
synonym: "acide cis-7-tetradecenoique" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVXDGKJSUPWREP-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004

[Term]
id: CHEBI:61366
name: 2-tetradecenoic acid
def: "A tetradecenoic acid having its double bond in the 2-position." []
synonym: "Tetradec-2-ensaeure" RELATED [ChEBI:]
synonym: "acido 2-tetradecanoico" RELATED [ChEBI:]
synonym: "tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "14:1, n-12" RELATED [ChEBI:]
synonym: "omega12-myristoleic acid" RELATED [ChEBI:]
synonym: "C14:1, n-12" RELATED [ChEBI:]
synonym: "acide 2-tetradecenoique" RELATED [ChEBI:]
synonym: "2-Tetradecensaeure" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYFOBGPNPINBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004

[Term]
id: CHEBI:61367
name: 7-tetradecenoic acid
def: "A tetradecenoic acid having its double bond in the 7-position." []
synonym: "tetradec-7-enoic acids" RELATED [ChEBI:]
synonym: "Tetradec-7-ensaeure" RELATED [ChEBI:]
synonym: "7-Tetradecensaeure" RELATED [ChEBI:]
synonym: "omega7-myristoleic acid" RELATED [ChEBI:]
synonym: "C14:1, n-7" RELATED [ChEBI:]
synonym: "7-tetradecenoic acids" RELATED [ChEBI:]
synonym: "acido 7-tetradecanoico" RELATED [ChEBI:]
synonym: "acide 7-tetradecenoique" RELATED [ChEBI:]
synonym: "tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "14:1, n-7" RELATED [ChEBI:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVXDGKJSUPWREP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36004

[Term]
id: CHEBI:24548
name: hexadecenoic acid
def: "A C16 straight-chain monounsaturated fatty acid having one C=C double bond." []
synonym: "16:1" RELATED [ChEBI:]
synonym: "Hexadecensaeure" RELATED [ChEBI:]
synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide hexadecenoique" RELATED [ChEBI:]
synonym: "acido hexadecenoico" RELATED [ChEBI:]
synonym: "acides hexadecenoiques" RELATED [ChEBI:]
synonym: "Hexadecensaeuren" RELATED [ChEBI:]
synonym: "C16:1" RELATED [ChEBI:]
synonym: "acidos hexadecenoicos" RELATED [ChEBI:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904
is_a: CHEBI:59202

[Term]
id: CHEBI:28716
name: palmitoleic acid
alt_id: CHEBI:25836
alt_id: CHEBI:44696
alt_id: CHEBI:7897
def: "A hexadecenoic acid with a cis-double bond at position C-9." []
synonym: "9-cis-hexadecenoic acid" RELATED [ChEBI:]
synonym: "palmitolinoleic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-9-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus:]
synonym: "16:1Delta9" RELATED [ChEBI:]
synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI:]
synonym: "zoomaric acid" RELATED [EuroFIR:]
synonym: "PALMITOLEIC ACID" EXACT [PDBeChem:]
synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Palmitoleic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C16H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32372
is_a: CHEBI:24548

[Term]
id: CHEBI:35464
name: (Z)-hexadec-11-enoic acid
def: "A C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis." []
synonym: "11-hexadecenoic acid" RELATED [ChemIDplus:]
synonym: "(Z)-11-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(11Z)-hexadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGMYDQCXGIMHLL-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24548

[Term]
id: CHEBI:35465
name: (Z)-hexadec-7-enoic acid
def: "A C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities." []
synonym: "(Z)-7-hexadecenoic acid" RELATED [ChemIDplus:]
synonym: "7-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(7Z)-hexadec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16:1(n=9)" RELATED [ChEBI:]
synonym: "16:1 cis7" RELATED [ChEBI:]
synonym: "hypogeic acid" RELATED [ChEBI:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJHOFUXBXJNUAC-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24548

[Term]
id: CHEBI:37252
name: (E)-hexadec-2-enoic acid
def: "A hexadecenoic acid having a trans-double bond at the 2-position." []
synonym: "t-16:1D2" RELATED [ChEBI:]
synonym: "trans-Delta(2)-hexadecenoic acid" RELATED [ChEBI:]
synonym: "trans-2-hexadecenoic acid" RELATED [ChEBI:]
synonym: "t-2-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(E)-2-hexadecenoic acid" RELATED [ChEBI:]
synonym: "2-palmitoleic acid" RELATED [LIPID MAPS:]
synonym: "Gaidic acid" RELATED [LIPID MAPS:]
synonym: "(2E)-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(2E)-hexadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans-hexadecenoic acid" RELATED [ChEBI:]
synonym: "trans-hexadec-2-enoic acid" RELATED [ChEBI:]
synonym: "C16H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVRMGCSSSYZGSM-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24548

[Term]
id: CHEBI:22959
name: butenoic acid
def: "Any C4, straight-chain fatty acid containing one double bond." []
synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:25413
is_a: CHEBI:59202

[Term]
id: CHEBI:17217
name: 2-butenoic acid
alt_id: CHEBI:19484
alt_id: CHEBI:1027
alt_id: CHEBI:19485
def: "A butenoic acid having the double bond at position C-2." []
synonym: "3-methylacrylic acid" RELATED [ChemIDplus:]
synonym: "2-butenic acid" RELATED [ChEBI:]
synonym: "Crotonsaeure" RELATED [ChEBI:]
synonym: "alpha-butenoic acid" RELATED [ChemIDplus:]
synonym: "beta-methacrylic acid" RELATED [ChemIDplus:]
synonym: "CTA" RELATED [ChEBI:]
synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-crotonic acid" RELATED [ChemIDplus:]
synonym: "beta-methylacrylic acid" RELATED [ChemIDplus:]
synonym: "acide crotonique" RELATED [ChEBI:]
synonym: "Crotonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Butenoate" RELATED [KEGG COMPOUND:]
synonym: "2-Butenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22959
relationship: is_conjugate_acid_of CHEBI:36258

[Term]
id: CHEBI:19608
name: 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." []
synonym: "2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZXLUQGYWMMWCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302

[Term]
id: CHEBI:19609
name: 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." []
synonym: "2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWPYRLHJCKHRRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302

[Term]
id: CHEBI:36253
name: isocrotonic acid
def: "A but-2-enoic acid having a cis- double bond at C-2." []
synonym: "(2Z)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-Crotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-2-Butenoic Acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-Crotonic Acid" RELATED [NIST Chemistry WebBook:]
synonym: "perisocrotonic acid" RELATED [ChEBI:]
synonym: "(Z)-but-2-enoic acid" RELATED [ChEBI:]
synonym: "C4H6O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36254
is_a: CHEBI:17217

[Term]
id: CHEBI:36431
name: angelic acid
alt_id: CHEBI:181829
def: "A C4 branched short-chain monounsaturated fatty acid." []
synonym: "cis-2-methyl-2-butenoic acid" RELATED [ChEBI:]
synonym: "2-methyl-2Z-butenoic acid" RELATED [ChEBI:]
synonym: "(2Z)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acide angelique" RELATED [ChEBI:]
synonym: "cis-2-dimethylcrotonic acid" RELATED [ChEBI:]
synonym: "acido angelico" RELATED [ChEBI:]
synonym: "2-methylisocrotonic acid" RELATED [ChemIDplus:]
synonym: "Z-2-methylcrotonic acid" RELATED [ChEBI:]
synonym: "Angelikasaeure" RELATED [ChEBI:]
synonym: "Z-2-methyl-2-butenoic acid" RELATED [ChEBI:]
synonym: "cis-2,3-dimethylacrylic acid" RELATED [ChEBI:]
synonym: "alpha-methylisocrotonic acid" RELATED [ChEBI:]
synonym: "Angelicasaeure" RELATED [ChEBI:]
synonym: "Angelic acid" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(/C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36432

[Term]
id: CHEBI:5641
name: heliosupine
def: "An azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system." []
synonym: "Cynoglossofine" RELATED [ChemIDplus:]
synonym: "Heliosupine" EXACT [KEGG COMPOUND:]
synonym: "Cynoglossophine" RELATED [ChemIDplus:]
synonym: "Heliosupin" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Angelyl-9-echimidinylheliotridine" RELATED [KEGG COMPOUND:]
synonym: "Cynoglossofin" RELATED [ChemIDplus:]
synonym: "C20H31NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRSGCYGUWHGOPY-UKLMUADPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:51307
is_a: CHEBI:36432

[Term]
id: CHEBI:41131
name: crotonic acid
alt_id: CHEBI:36250
alt_id: CHEBI:41125
def: "A but-2-enoic acid with a trans- double bond at C-2." []
synonym: "2-butenoic acid" RELATED [ChEBI:]
synonym: "BEO" RELATED [ChEBI:]
synonym: "alpha-butenoic acid" RELATED [ChEBI:]
synonym: "alpha-crotonic acid" RELATED [ChEBI:]
synonym: "(E)-but-2-enoic acid" RELATED [ChEBI:]
synonym: "beta-methacrylic acid" RELATED [ChEBI:]
synonym: "beta-methylacrylic acid" RELATED [ChEBI:]
synonym: "3-methylacrylic acid" RELATED [ChEBI:]
synonym: "(2E)-2-butenoic acid" RELATED [ChEBI:]
synonym: "trans-Crotonic Acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-Crotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-2-Butenoic acid" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]\\C(C)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17217
relationship: is_conjugate_acid_of CHEBI:35899

[Term]
id: CHEBI:9592
name: tiglic acid
def: "A 2-methylbut-2-enoic acid having its double bond in trans-configuration." []
synonym: "Tiglinsaeure" RELATED [ChEBI:]
synonym: "(E)-2-methylbut-2-enoic acid" RELATED [ChemIDplus:]
synonym: "trans-2,3-dimethylacrylic acid" RELATED [ChEBI:]
synonym: "Tiglic acid" EXACT [KEGG COMPOUND:]
synonym: "(E)-2,3-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trans-alpha,beta-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-2,3-Dimethylacrylic acid" RELATED [KEGG COMPOUND:]
synonym: "methyl methacrylic acid" RELATED [ChEBI:]
synonym: "(E)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C(\\C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36432

[Term]
id: CHEBI:36432
name: 2-methylbut-2-enoic acid
def: "A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2." []
synonym: "2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dimethylacrylic acid" RELATED [ChEBI:]
synonym: "methylmethacrylic acid" RELATED [ChEBI:]
synonym: "tiglic acid" RELATED [ChEBI:]
synonym: "2-methyl-2-butenoic acid" RELATED [ChemIDplus:]
synonym: "2-methylcrotonic acid" RELATED [ChEBI:]
synonym: "alpha-methylcrotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:26666
is_a: CHEBI:62499

[Term]
id: CHEBI:37127
name: 3-methylbut-2-enoic acid
def: "A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3." []
synonym: "beta-Methylcrotonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3,3-Dimethylacrylic acid" RELATED [ChemIDplus:]
synonym: "3-Methyl-2-butenoic acid" RELATED [ChemIDplus:]
synonym: "3-Methylcrotonic acid" RELATED [ChemIDplus:]
synonym: "beta,beta-Dimethylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta,beta-Dimethacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Senecioic acid" RELATED [ChemIDplus:]
synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "SENECIC ACID" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYPNJNDODFVZLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:26666
is_a: CHEBI:62499

[Term]
id: CHEBI:50654
name: but-2-enoate ester
synonym: "but-2-enoate esters" RELATED [ChEBI:]
synonym: "2-butenoate ester" RELATED [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:9672
name: triangularine
def: "A but-2-enoate ester that has formula C18H25NO5." []
synonym: "Triangularine" EXACT [KEGG COMPOUND:]
synonym: "6-Angelyl-9-sarracinylretronecine" RELATED [KEGG COMPOUND:]
synonym: "[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\\CO)=C/C)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOENJWUGVSLZDQ-NCLHDQKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38522
is_a: CHEBI:50654

[Term]
id: CHEBI:35897
name: but-3-enoic acid
def: "That isomer of butenoic acid having the double bond at position C-3." []
synonym: "3-butenoic acid" RELATED [ChEBI:]
synonym: "ethenylacetic acid" RELATED [ChemIDplus:]
synonym: "vinyl acetic acid" RELATED [ChEBI:]
synonym: "allylic acid" RELATED [ChEBI:]
synonym: "beta-butenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Vinylessigsaeure" RELATED [ChEBI:]
synonym: "2-propenylcarboxylic acid" RELATED [ChEBI:]
synonym: "3-butenoic acid" RELATED [ChemIDplus:]
synonym: "but-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-buten-1-oic acid" RELATED [ChEBI:]
synonym: "vinylacetic acid" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22959
relationship: is_conjugate_acid_of CHEBI:35900

[Term]
id: CHEBI:18558
name: (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid
def: "A 2-oxo monocarboxylic acid that has formula C10H9NO4." []
synonym: "(3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid" RELATED [UM-BBD:]
synonym: "(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(O)c(\\C=C\\C(=O)C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZGJCDWVAPDSDE-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910

[Term]
id: CHEBI:20092
name: 3-isopropylbut-3-enoic acid
is_a: CHEBI:35819

[Term]
id: CHEBI:29011
name: cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid
alt_id: CHEBI:10477
alt_id: CHEBI:23296
is_a: CHEBI:35910

[Term]
id: CHEBI:60956
name: colneleic acid
def: "A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group." []
synonym: "9-oxa-8t10t12c-C18:3" RELATED [ChEBI:]
synonym: "9-oxa-8t10t12c-18:3" RELATED [ChEBI:]
synonym: "Colneleinsaeure" RELATED [ChEBI:]
synonym: "(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid" RELATED [ChEBI:]
synonym: "C18H30O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60957
is_a: CHEBI:61411
is_a: CHEBI:15904
is_a: CHEBI:59202

[Term]
id: CHEBI:60959
name: colnelenic acid
def: "A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group." []
synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic acid" RELATED [ChEBI:]
synonym: "acide colnelenique" RELATED [ChEBI:]
synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60960
is_a: CHEBI:59202
is_a: CHEBI:15904
is_a: CHEBI:61411

[Term]
id: CHEBI:25635
name: octadecenynoic acid
def: "Any C18 polyunsaturated fatty acid containing one C=C and one C#C bond." []
synonym: "octadecenynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadecenynoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:25380
is_a: CHEBI:59202

[Term]
id: CHEBI:16423
name: crepenynic acid
alt_id: CHEBI:3913
alt_id: CHEBI:23407
alt_id: CHEBI:3912
def: "An octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12." []
synonym: "(Z)-octadec-9-en-12-ynoic acid" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-en-12-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Octadec-9-en-12-in-1-saeure" RELATED [ChEBI:]
synonym: "9c12a-18:2" RELATED [ChEBI:]
synonym: "cis-9-Octadecen-12-ynoic acid" RELATED [ChemIDplus:]
synonym: "Crepenynsaeure" RELATED [ChEBI:]
synonym: "Crepenynic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z)-9-Octadecen-12-ynoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC#CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAOSKFBYQJLQOS-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:14030
is_a: CHEBI:25635

[Term]
id: CHEBI:24545
name: hexadecatrienoic acid
def: "Any C16 straight-chain fatty acid containing three C=C double bonds." []
synonym: "16:3" RELATED [ChEBI:]
synonym: "C16:3" RELATED [ChEBI:]
synonym: "hexadecatrienoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:59202

[Term]
id: CHEBI:22340
name: all-cis-7,11,13-hexadecatrienoic acid
def: "A hexadecatrienoic acid having Z double bonds at positions 7, 11 and 13." []
synonym: "roughanic acid" RELATED [ChEBI:]
synonym: "Delta(7,10,13)-hexadecatrienoic acid" RELATED [ChEBI:]
synonym: "(7Z,10Z,13Z)-hexadecatrienoic acid" RELATED [ChEBI:]
synonym: "(Z,Z,Z)-7,10,13-hexadecatrienoic acid" RELATED [ChEBI:]
synonym: "Delta(7,10,13)-Hexadecatriensaeure" RELATED [ChEBI:]
synonym: "(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16:3 n-3,5,9 all-cis" RELATED [ChEBI:]
synonym: "all-cis-hexadeca-7,11,13-trienoic acid" RELATED [ChEBI:]
synonym: "(Z,Z,Z)-hexadeca-7,10,13-trienoic acid" RELATED [ChEBI:]
synonym: "C16H26O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBGYPXOSNDMZRV-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24545

[Term]
id: CHEBI:32385
name: mycomycin
def: "A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12." []
synonym: "Trideca-3t,5c,7,8-tetraen-10,12-diinsaeure" RELATED [ChEBI:]
synonym: "(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "antiblastin" RELATED [ChemIDplus:]
synonym: "3t5c7,8,10a12a-C13:6" RELATED [ChEBI:]
synonym: "3t5c7,8,10a12a-13:6" RELATED [ChEBI:]
synonym: "trideca-3t,5c,7,8-tetraene-10,12-diynoic acid" RELATED [ChEBI:]
synonym: "C13H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\C=C\\C=C/C=C=CC#CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=APNPVBXEWGCCLU-QNRZBPGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:26208
is_a: CHEBI:59202
is_a: CHEBI:25380
is_a: CHEBI:22355

[Term]
id: CHEBI:60690
name: nitrogen-containing fatty acid
def: "Any fatty acid containing nitrogen as either a substituent or a replacement for a methylene carbon." []
synonym: "N-containing fatty acid" RELATED [ChEBI:]
synonym: "N-containing fatty acids" RELATED [ChEBI:]
synonym: "nitrogen-containing fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366
relationship: is_conjugate_acid_of CHEBI:61008

[Term]
id: CHEBI:60691
name: aza fatty acid
is_a: CHEBI:60690
relationship: is_conjugate_acid_of CHEBI:60870

[Term]
id: CHEBI:37755
name: 4-(methylamino)butyric acid
def: "An aza fatty acid comprising butyric acid carrying a 4-(methylamino) group." []
synonym: "4-(methylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylaminobutyric acid" RELATED [ChEBI:]
synonym: "4-Methylamino-buttersaeure" RELATED [ChEBI:]
synonym: "4-(N-methylamino)butyric acid" RELATED [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOKCDAVWJLOAHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:20441
is_a: CHEBI:39418
is_a: CHEBI:26666
is_a: CHEBI:60691

[Term]
id: CHEBI:17645
name: 4-acetamidobutanoic acid
alt_id: CHEBI:1777
alt_id: CHEBI:20303
def: "A short-chain fatty acid that is butyric acid in which one of the methyl hydrogens is substituted by the nitrogen of an acetamido group." []
synonym: "4-acetamidobutyrate" RELATED [ChEBI:]
synonym: "4-acetamidobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(acetylamino)butyrate" RELATED [ChEBI:]
synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "4-Acetamidobutanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11951
is_a: CHEBI:39418
is_a: CHEBI:26666
is_a: CHEBI:60691

[Term]
id: CHEBI:60692
name: halo fatty acid
def: "Any fatty acid carrying at least one halo substituent." []
synonym: "halogenated FA" RELATED [ChEBI:]
synonym: "halogenated fatty acid" RELATED [ChEBI:]
synonym: "halogenated fatty acids" RELATED [ChEBI:]
synonym: "halo FA" RELATED [ChEBI:]
synonym: "halo fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:60693
name: fluoro fatty acid
def: "Any halo fatty acid containing at least one fluoro substituent." []
synonym: "fluoro-fatty acid" RELATED [ChEBI:]
synonym: "fluorinated fatty acid" RELATED [ChEBI:]
synonym: "fluoro-fatty acids" RELATED [ChEBI:]
synonym: "fluoro fatty acids" RELATED [ChEBI:]
synonym: "fluorinated fatty acids" RELATED [ChEBI:]
is_a: CHEBI:60692

[Term]
id: CHEBI:61709
name: bromo fatty acid
def: "Any halo fatty acid containing at least one bromo substituent." []
synonym: "bromo-fatty acids" RELATED [ChEBI:]
synonym: "brominated fatty acid" RELATED [ChEBI:]
synonym: "bromo FAs" RELATED [ChEBI:]
synonym: "bromo-fatty acid" RELATED [ChEBI:]
synonym: "bromo FA" RELATED [ChEBI:]
synonym: "brominated fatty acids" RELATED [ChEBI:]
is_a: CHEBI:60692

[Term]
id: CHEBI:61121
name: oxylipin
def: "Any member of the group of bioactive lipids made by oxidation of polyunsaturated fatty acids." []
synonym: "oxylipins" RELATED [ChEBI:]
is_a: CHEBI:35366
relationship: is_conjugate_acid_of CHEBI:62933

[Term]
id: CHEBI:18435
name: (+)-7-isojasmonic acid
def: "An oxylipin that has formula C12H18O3." []
synonym: "{(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid" RELATED [KEGG COMPOUND:]
synonym: "(+)-7-isojasmonic acid" EXACT [ChEBI:]
synonym: "C12H18O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-QKMQQOOLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754
is_a: CHEBI:61121

[Term]
id: CHEBI:61410
name: oxa fatty acid
def: "Any fatty acid in which oxygen replaces carbon as the divalent group -O- for the group -CH2." []
synonym: "ether fatty acid" RELATED [ChEBI:]
synonym: "ether FA" RELATED [ChEBI:]
synonym: "ether fatty acids" RELATED [ChEBI:]
synonym: "oxa fatty acids" RELATED [ChEBI:]
synonym: "Aetherfettsaeuren" RELATED [ChEBI:]
synonym: "oxa FA" RELATED [ChEBI:]
synonym: "acidos grasos eter" RELATED [ChEBI:]
synonym: "acides gras ether" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:61411
name: divinyl ether fatty acid
is_a: CHEBI:61410
is_a: CHEBI:26208
is_a: CHEBI:47985

[Term]
id: CHEBI:61995
name: lecithin
def: "A lipid-rich mixture containing glycerol, fatty acids, phosphoric acid and other components." []
is_a: CHEBI:60004

[Term]
id: CHEBI:35819
name: branched-chain fatty acid
alt_id: CHEBI:22919
alt_id: CHEBI:3166
def: "Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids." []
synonym: "BCFAs" RELATED [ChEBI:]
synonym: "BCFA" RELATED [ChEBI:]
synonym: "branched-chain fatty acids" RELATED [ChEBI:]
synonym: "Branched chain fatty acid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:35366

[Term]
id: CHEBI:39417
name: branched-chain saturated fatty acid
def: "Any saturated fatty acid with a carbon side-chain or isopropyl termination." []
synonym: "branched-chain saturated fatty acids" RELATED [ChEBI:]
synonym: "branched-chain saturated fatty acid" EXACT [ChEBI:]
is_a: CHEBI:26607
is_a: CHEBI:35819

[Term]
id: CHEBI:43722
name: isomyristic acid
alt_id: CHEBI:39249
alt_id: CHEBI:43718
def: "A branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group." []
synonym: "12-Methyltridecancarbonsaeure" RELATED [ChEBI:]
synonym: "i14:0" RELATED [ChEBI:]
synonym: "12-Methyltridecansaeure" RELATED [ChEBI:]
synonym: "12-methyltridecylic acid" RELATED [LIPID MAPS:]
synonym: "12-methyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aseanostatin P1" RELATED [ChemIDplus:]
synonym: "12-methyltridecanoic acid" RELATED [PDBeChem:]
synonym: "C14H28O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYVJAABUJYRQJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:39250
name: isopentadecanoic acid
def: "A branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid carrying a 13-methyl group." []
synonym: "13-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-methylmyristic acid" RELATED [LIPID MAPS:]
synonym: "13-Mtd" RELATED [ChemIDplus:]
synonym: "13-Methyl-tetradecansaeure" RELATED [ChEBI:]
synonym: "Isopentadecylic acid" RELATED [LIPID MAPS:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOCYQVNGROEVLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:39251
name: anteisopentadecanoic acid
def: "A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent." []
synonym: "12-MTA" RELATED [ChEBI:]
synonym: "12-Methyltetradecansaeure" RELATED [ChEBI:]
synonym: "12-Methyl-tetradecansaeure" RELATED [ChEBI:]
synonym: "15:0ai" RELATED [ChEBI:]
synonym: "12-methyl-tetradecanoic acid" RELATED [ChEBI:]
synonym: "aseanostatin P5" RELATED [ChemIDplus:]
synonym: "sarcinic acid" RELATED [EuroFIR:]
synonym: "12-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15:0ai" RELATED [ChEBI:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKLJLHAPJBUBNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:51340
name: pristanic acid
def: "A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions." []
synonym: "2,6,10,14-tetramethylpentadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide pristanique" RELATED [ChEBI:]
synonym: "Pristaninsaeure" RELATED [ChEBI:]
synonym: "2,6,10,14-Tetramethyl-pentadecansaeure" RELATED [ChEBI:]
synonym: "2,6,10,14-tetramethylpentadecylic acid" RELATED [ChEBI:]
synonym: "acido pristanico" RELATED [ChEBI:]
synonym: "C19H38O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAHGJZDQXIOYTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39417
is_a: CHEBI:15904
is_a: CHEBI:62499

[Term]
id: CHEBI:16285
name: phytanic acid
alt_id: CHEBI:8189
alt_id: CHEBI:26111
def: "A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15." []
synonym: "3,7,11,15-Tetramethyl-hexadecansaeure" RELATED [ChEBI:]
synonym: "3,7,11,15-tetramethyl hexadecanoic acid" RELATED [ChEBI:]
synonym: "3,7,11,15-tetramethyl-hexadecanoic acid" RELATED [LIPID MAPS:]
synonym: "3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytanic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:37257
relationship: has_parent_hydride CHEBI:48937
is_a: CHEBI:39417
is_a: CHEBI:15904
is_a: CHEBI:62499

[Term]
id: CHEBI:18168
name: 2-oxophytanic acid
alt_id: CHEBI:11642
alt_id: CHEBI:1258
def: "A 2-oxo monocarboxylic acid that has formula C20H38O3." []
synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxophytanic acid" EXACT [UniProt:]
synonym: "2-Oxophytanate" RELATED [KEGG COMPOUND:]
synonym: "C20H38O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQJGVSCAFSXDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:58400

[Term]
id: CHEBI:38653
name: methylbutyric acid
def: "A methyl-branched fatty acid comprising a butyric acid core carrying a single methyl substituent." []
synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:39417
is_a: CHEBI:62499

[Term]
id: CHEBI:37070
name: 2-methylbutyric acid
def: "A C5, branched-chain fatty acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria." []
synonym: "alpha-methyl butyric acid" RELATED [LIPID MAPS:]
synonym: "ethylmethylacetic acid" RELATED [ChemIDplus:]
synonym: "2-methylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "methylethylacetic acid" RELATED [ChemIDplus:]
synonym: "alpha-methylbutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-methybutyric acid" RELATED [ChemIDplus:]
synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "butane-2-carboxylic acid" RELATED [ChEBI:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38653
relationship: is_conjugate_acid_of CHEBI:48946

[Term]
id: CHEBI:45525
name: (R)-2-methylbutyric acid
alt_id: CHEBI:45523
alt_id: CHEBI:38654
def: "The (R)-enantiomer of 2-methylbutanoic acid." []
synonym: "(2R)-2-methylbutyric acid" RELATED [ChEBI:]
synonym: "2-METHYLBUTANOIC ACID" RELATED [PDBeChem:]
synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37070

[Term]
id: CHEBI:38655
name: (S)-2-methylbutyric acid
def: "The (S)-enantiomer of 2-methylbutanoic acid." []
synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-methylbutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-alpha-methylbutanoic acid" RELATED [ChEBI:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37070

[Term]
id: CHEBI:28484
name: isovaleric acid
alt_id: CHEBI:6069
alt_id: CHEBI:43426
alt_id: CHEBI:24930
def: "A C5, branched-chain saturated fatty acid." []
synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylbutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "isovalerianic acid" RELATED [ChemIDplus:]
synonym: "isobutylformic acid" RELATED [ChemIDplus:]
synonym: "Isovaleriansaeure" RELATED [ChEBI:]
synonym: "3-Methylbuttersaeure" RELATED [ChEBI:]
synonym: "3-methyl-n-butyric acid" RELATED [ChEBI:]
synonym: "isopentanoic acid" RELATED [ChemIDplus:]
synonym: "3-methylbutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "isopropylacetic acid" RELATED [ChemIDplus:]
synonym: "delphinic acid" RELATED [ChemIDplus:]
synonym: "3-Methylbutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Isovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "ISOVALERIC ACID" EXACT [PDBeChem:]
synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38653
relationship: is_conjugate_acid_of CHEBI:48942

[Term]
id: CHEBI:39345
name: 2-(4-chlorophenyl)-3-methylbutyric acid
def: "A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position." []
synonym: "2-(4-chlorophenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13ClO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTJMSIIXXKNIDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36683

[Term]
id: CHEBI:5014
name: fenvalerate
def: "A carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol." []
synonym: "phenvalerate" RELATED [ChEBI:]
synonym: "alpha-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI:]
synonym: "Fenvalerate" EXACT [KEGG COMPOUND:]
synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI:]
synonym: "Pydrin" RELATED [KEGG COMPOUND:]
synonym: "C25H22ClNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYPJDWWKZLNGGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:35618

[Term]
id: CHEBI:39346
name: esfenvalerate
def: "A fenvalerate that has formula C25H22ClNO3." []
synonym: "Fenvalerate (S,S)-isomer" RELATED [ChemIDplus:]
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H22ClNO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYPJDWWKZLNGGM-RPWUZVMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5014

[Term]
id: CHEBI:39359
name: 2-(4-hydroxyphenyl)-3-methylbutyric acid
def: "A phenol that has formula C11H14O3." []
synonym: "2-(4-hydroxyphenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDBITPXOESTAML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:34763
name: flucythrinate
def: "An organofluorine acaricide that has formula C26H23F2NO4." []
synonym: "Flucythrinate" EXACT [KEGG COMPOUND:]
synonym: "(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H23F2NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBIHOLCMZGAKNG-CGAIIQECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38804
is_a: CHEBI:38806

[Term]
id: CHEBI:39402
name: ZXI 8901
def: "An organofluorine acaricide that has formula C26H22BrF2NO4." []
synonym: "flubrocythrinate" RELATED [ChEBI:]
synonym: "[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H22BrF2NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUHNCQOJJZAOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38804
is_a: CHEBI:38806
is_a: CHEBI:37141

[Term]
id: CHEBI:60645
name: 2-hydroxy-3-methylbutyric acid
def: "Isovaleric acid substituted at C-2 by an hydroxy group." []
synonym: "2-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxyisovaleric acid" RELATED [ChemIDplus:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGEWQZIDQIYUNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302

[Term]
id: CHEBI:38648
name: dimethylbutyric acid
def: "Any compound comprising a butyric acid skeleton carrying two methyl components." []
synonym: "dimethylbutanoic acids" RELATED [ChEBI:]
synonym: "dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylbutyric acids" RELATED [ChEBI:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39417
is_a: CHEBI:26666
is_a: CHEBI:62499

[Term]
id: CHEBI:38647
name: 3,3-dimethylbutyric acid
def: "A dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals." []
synonym: "DES-AMINO T-BUTYL GLYCINE" RELATED [PDBeChem:]
synonym: "3,3-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "tert-butylacetic acid" RELATED [ChemIDplus:]
synonym: "t-butylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethyl-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLMQPDHYNJCQAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38648

[Term]
id: CHEBI:38640
name: spiromesifen
def: "A butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5." []
synonym: "spiromesifen" EXACT [ChemIDplus:]
synonym: "3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" RELATED [IUPAC:]
synonym: "2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H30O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOLXNESZZPUPJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:38649
name: 2,2-dimethylbutyric acid
def: "A brached-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies." []
synonym: "2,2-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMB" RELATED [ChEBI:]
synonym: "alpha,alpha-dimethylbutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dimethylbutyric acid" EXACT [ChemIDplus:]
synonym: "alpha,alpha-dimethylbutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUAXHMVRKOTJKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38648

[Term]
id: CHEBI:38650
name: 2,3-dimethylbutyric acid
def: "A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers." []
synonym: "2,3-methylbutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,beta-dimethylbutanoic acid" RELATED [ChEBI:]
synonym: "2,3-dimethylbutyric acid" EXACT [ChemIDplus:]
synonym: "2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38648

[Term]
id: CHEBI:38651
name: (R)-2,3-dimethylbutyric acid
def: "The (R)-enantiomer of 2,3-butyric acid." []
synonym: "(2R)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38650

[Term]
id: CHEBI:38652
name: (S)-2,3-dimethylbutyric acid
def: "The (S)-enantiomer of 2,3-dimethylbutyric acid." []
synonym: "(2S)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38650

[Term]
id: CHEBI:39867
name: valproic acid
alt_id: CHEBI:115217
alt_id: CHEBI:39858
alt_id: CHEBI:9926
def: "A branched, short-chain, saturated fatty acid comprising a propyl substituent on a pentanoic acid stem." []
synonym: "DPA" RELATED [NIST Chemistry WebBook:]
synonym: "Valproinsaeure" RELATED [ChEBI:]
synonym: "VPA" RELATED [ChEBI:]
synonym: "acidum valproicum" RELATED INN [ChemIDplus:]
synonym: "acide valproique" RELATED INN [ChemIDplus:]
synonym: "dipropylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acido valproico" RELATED INN [ChemIDplus:]
synonym: "2-n-propyl-n-valeric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Di-n-propylessigsaeure" RELATED [ChemIDplus:]
synonym: "n-DPA" RELATED [DrugBank:]
synonym: "VALPROIC ACID" EXACT [ChEMBL:]
synonym: "2-propylpentanoic acid" RELATED [ChEMBL:]
synonym: "2-PROPYL-PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "di-n-propylacetic acid" RELATED [ChemIDplus:]
synonym: "valproic acid" RELATED INN [ChemIDplus:]
synonym: "2-propylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Depakene" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "4-heptanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "2-propylvaleric acid" RELATED [ChemIDplus:]
synonym: "C8H16O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCC(CCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39417

[Term]
id: CHEBI:16135
name: isobutyric acid
alt_id: CHEBI:25337
alt_id: CHEBI:43397
alt_id: CHEBI:40653
alt_id: CHEBI:1212
alt_id: CHEBI:19710
def: "A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2." []
synonym: "2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-isobutyric acid" RELATED [ChEBI:]
synonym: "2-Methylpropionsaeure" RELATED [ChEBI:]
synonym: "iso-butyric acid" RELATED [ChEBI:]
synonym: "alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "isopropylformic acid" RELATED [NIST Chemistry WebBook:]
synonym: "isobutanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-methylpropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dimethylacetic acid" RELATED [ChEBI:]
synonym: "iso-C3H7COOH" RELATED [NIST Chemistry WebBook:]
synonym: "Isobuttersaeure" RELATED [ChEBI:]
synonym: "ISOBUTYRIC ACID" EXACT [PDBeChem:]
synonym: "2-METHYL-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "Isobutanoate" RELATED [KEGG COMPOUND:]
synonym: "Dimethylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Isobutyrate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylpropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "Isobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48944
is_a: CHEBI:26666
is_a: CHEBI:39417
is_a: CHEBI:62499

[Term]
id: CHEBI:5050
name: fexofenadine
def: "A piperidine-based anti-histamine compound." []
synonym: "Carboxyterfenadine" RELATED [ChemIDplus:]
synonym: "Fexofenadine" EXACT [KEGG COMPOUND:]
synonym: "Terfenadine carboxylate" RELATED [ChemIDplus:]
synonym: "Terfenadine acid metabolite" RELATED [ChemIDplus:]
synonym: "Terfenadine-COOH" RELATED [ChemIDplus:]
synonym: "4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C32H39NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:32876

[Term]
id: CHEBI:45133
name: pivalic acid
alt_id: CHEBI:35815
alt_id: CHEBI:45132
def: "A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position." []
synonym: "acido pivalico" RELATED [ChEBI:]
synonym: "Pivalinsaeure" RELATED [ChEBI:]
synonym: "acide 2,2-dimethylpropanoique" RELATED [ChEBI:]
synonym: "acide pivalique" RELATED [ChEBI:]
synonym: "alpha,alpha-dimethylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "neopentanoic acid" RELATED [ChemIDplus:]
synonym: "trimethylacetic acid" RELATED [ChemIDplus:]
synonym: "2,2-dimethylpropionic acid" RELATED [ChemIDplus:]
synonym: "tert-pentanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "dimethylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PIVALIC ACID" EXACT [PDBeChem:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUGYQRQAERSCNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39417
is_a: CHEBI:62499
is_a: CHEBI:26666

[Term]
id: CHEBI:50784
name: pivalate ester
synonym: "pivalate esters" RELATED [ChEBI:]
synonym: "trimethylacetate esters" RELATED [ChEBI:]
synonym: "2,2-dimethylpropionate esters" RELATED [ChEBI:]
synonym: "trimethylacetate ester" RELATED [ChEBI:]
synonym: "pivalate ester" EXACT [ChEBI:]
synonym: "2,2-dimethylpropionate ester" RELATED [ChEBI:]
synonym: "2,2-dimethylpropanoate esters" RELATED [ChEBI:]
synonym: "2,2-dimethylpropanoate ester" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:4646
name: dipivefrin
def: "The dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension." []
synonym: "Dipivefrine" RELATED [KEGG COMPOUND:]
synonym: "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol" RELATED [ChEBI:]
synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipivalyl epinephrine" RELATED [ChEBI:]
synonym: "dipivefrinum" RELATED INN [ChemIDplus:]
synonym: "Dipivefrin" EXACT [KEGG COMPOUND:]
synonym: "dipivefrine" RELATED INN [ChEBI:]
synonym: "(+-)-4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate" RELATED [ChEBI:]
synonym: "4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate" RELATED [ChEBI:]
synonym: "dipivefrina" RELATED INN [ChemIDplus:]
synonym: "C19H29NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:50784

[Term]
id: CHEBI:62499
name: methyl-branched fatty acid
def: "Any branched-chain fatty acid containing methyl branches only." []
synonym: "methyl-branched fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35819

[Term]
id: CHEBI:58966
name: 4,8,12-trimethyltridecanoic acid
def: "A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12." []
synonym: "4,8,12-TMTD" RELATED [ChEBI:]
synonym: "4,8,12-trimethyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,8,12-tri-Me 13:0" RELATED [ChEBI:]
synonym: "4,8,12-tri-Me C13:0" RELATED [ChEBI:]
synonym: "trimethyldecanoic acid" RELATED [ChEBI:]
synonym: "4,8,12-trimethyldecylic acid" RELATED [ChEBI:]
synonym: "C16H32O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUYCAQNCWDAOLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:62499

[Term]
id: CHEBI:62577
name: (E)-2,4,6-trimethyltetracos-2-enoic acid
def: "A branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2." []
synonym: "C27-mycolipenic acid" RELATED [SUBMITTER:]
synonym: "(2E)-2,4,6-trimethyltetracos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H52O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC(C)CC(C)\\C=C(/C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/b26-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJZUAPDAKBPNQS-WNAAXNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35819

[Term]
id: CHEBI:25438
name: mycolic acid
def: "Mycolic acids are long fatty acids found in the cell walls of the mycolata taxon, a group of bacteria that includes Mycobacterium tuberculosis, the causative agent of the disease tuberculosis." []
synonym: "mycolic acids" RELATED [ChEBI:]
is_a: CHEBI:35819

[Term]
id: CHEBI:23398
name: cis-corynomycolic acid
is_a: CHEBI:25438

[Term]
id: CHEBI:25569
name: nocardic acid
is_a: CHEBI:25438

[Term]
id: CHEBI:59233
name: methoxy mycolic acid
def: "A methoxylated fatty acid produced by Mycobacterium tuberculosis." []
synonym: "2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C83H164O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZLRXNDCHXPYTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438

[Term]
id: CHEBI:59234
name: keto mycolic acid
def: "An oxo-substituted fatty acid produced by Mycobacterium tuberculosis." []
synonym: "2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C82H160O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLOFRDXDXQZKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438

[Term]
id: CHEBI:59235
name: alpha-mycolic acid
def: "A cyclopropanated fatty acid produced by Mycobacterium tuberculosis." []
synonym: "2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C80H156O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBYNMDCXAUWQCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438

[Term]
id: CHEBI:59476
name: (20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
def: "A mycolic acid having hydroxy, ester and olefin functions in the side-chain." []
synonym: "(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C80H156O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSDWNFKYFGGJJH-WCWDXBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438

[Term]
id: CHEBI:59553
name: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
def: "An optically active mycolic acid having hydroxy and olefin functions in the side-chain." []
synonym: "(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H116O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICBYOMZTPOFWIV-QJDRYTGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25438

[Term]
id: CHEBI:42782
name: L-idopyranose 6-monomycolate
def: "The 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose" []
synonym: "6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucose monomycolate" RELATED [ChEBI:]
synonym: "C66H126O8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVARSKHQNMUXIB-WOUBZNJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:15904
name: long-chain fatty acid
alt_id: CHEBI:14529
alt_id: CHEBI:6528
alt_id: CHEBI:13655
alt_id: CHEBI:25075
def: "An aliphatic monocarboxylic acid with a chain length of C13 to C18." []
synonym: "LCFA" RELATED [ChEBI:]
synonym: "LCFAs" RELATED [ChEBI:]
synonym: "long-chain fatty acids" RELATED [ChEBI:]
synonym: "Long-chain fatty acid" EXACT [KEGG COMPOUND:]
synonym: "Higher fatty acid" RELATED [KEGG COMPOUND:]
synonym: "OC(=O)CC[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:28875
name: myristic acid
alt_id: CHEBI:278516
alt_id: CHEBI:44232
alt_id: CHEBI:7056
alt_id: CHEBI:26897
def: "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat." []
synonym: "n-Tetradecoic acid" RELATED [ChemIDplus:]
synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC:]
synonym: "n-Tetradecan-1-oic acid" RELATED [ChemIDplus:]
synonym: "acide tetradecanoique" RELATED [ChEBI:]
synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Myristinsaeure" RELATED [ChEBI:]
synonym: "1-tetradecanecarboxylic acid" RELATED [ChEBI:]
synonym: "tetradecoic acid" RELATED [ChEBI:]
synonym: "n-tetradecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "14:0" RELATED [ChEBI:]
synonym: "MYRISTIC ACID" EXACT [PDBeChem:]
synonym: "Tetradecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Myristic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30807
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:15756
name: palmitic acid
alt_id: CHEBI:44952
alt_id: CHEBI:14730
alt_id: CHEBI:24541
alt_id: CHEBI:29889
alt_id: CHEBI:233028
alt_id: CHEBI:24540
def: "A straight-chain, sixteen-carbon, saturated long-chain fatty acid." []
synonym: "n-hexadecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cetylic acid" RELATED [KEGG COMPOUND:]
synonym: "Pentadecanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Palmitic acid" EXACT [KEGG COMPOUND:]
synonym: "1-Pentadecanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "hexadecoic acid" RELATED [ChEBI:]
synonym: "Palmitinsaeure" RELATED [ChEBI:]
synonym: "CH3-[CH2]14-COOH" RELATED [IUPAC:]
synonym: "hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexadecoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "palmitic acid" EXACT [UniProt:]
synonym: "PALMITIC ACID" EXACT [PDBeChem:]
synonym: "C16H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:7896

[Term]
id: CHEBI:34295
name: 2-methoxyhexadecanoic acid
def: "A long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges." []
synonym: "2-Methoxyhexadecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methoxyhexadecanoate" RELATED [KEGG COMPOUND:]
synonym: "2-methoxy-hexadecanoic acid" RELATED [LIPID MAPS:]
synonym: "2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC(OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNBIUHDYZWCBSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39418
is_a: CHEBI:15904

[Term]
id: CHEBI:38244
name: (R)-2-methoxyhexadecanoic acid
def: "A 2-methoxyhexadecanoic acid that has formula C17H34O3." []
synonym: "(2R)-2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNBIUHDYZWCBSF-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34295

[Term]
id: CHEBI:32365
name: margaric acid
def: "A C17 saturated fatty acid and trace component of fats in ruminants." []
synonym: "n-heptadecoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "margaric acid" EXACT [ChemIDplus:]
synonym: "Margarinsaeure" RELATED [ChEBI:]
synonym: "n-heptadecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]15-COOH" RELATED [IUPAC:]
synonym: "heptadecylic acid" RELATED [ChEBI:]
synonym: "margarinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-heptadecylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "heptadecoic acid" RELATED [ChEBI:]
synonym: "17:0" RELATED [ChEBI:]
synonym: "C17H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:32366

[Term]
id: CHEBI:28842
name: stearic acid
alt_id: CHEBI:45710
alt_id: CHEBI:25631
def: "A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and  plastics." []
synonym: "n-octadecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]16-COOH" RELATED [IUPAC:]
synonym: "Octadecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "acide octadecanoique" RELATED [ChEBI:]
synonym: "octadecoic acid" RELATED [ChEBI:]
synonym: "Stearinsaeure" RELATED [ChemIDplus:]
synonym: "Oktadekansaeure" RELATED [ChEBI:]
synonym: "acide stearique" RELATED [ChEBI:]
synonym: "Octadecansaeure" RELATED [ChemIDplus:]
synonym: "C18:0" RELATED [ChemIDplus:]
synonym: "18:0" RELATED [ChEBI:]
synonym: "STEARIC ACID" EXACT [PDBeChem:]
synonym: "CCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25629
is_a: CHEBI:15904
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:32926
relationship: is_conjugate_acid_of CHEBI:231588

[Term]
id: CHEBI:33197
name: (R)-10-hydroxystearic acid
alt_id: CHEBI:304
alt_id: CHEBI:18644
def: "A hydroxy monocarboxylic acid that has formula C18H36O3." []
synonym: "(10R)-10-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-10-Hydroxystearate" RELATED [KEGG COMPOUND:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAZZVPKITDJCPV-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:15683

[Term]
id: CHEBI:19660
name: 2-hydroxystearic acid
is_a: CHEBI:49302

[Term]
id: CHEBI:15913
name: (R)-2-hydroxystearic acid
alt_id: CHEBI:18653
alt_id: CHEBI:312
alt_id: CHEBI:10975
def: "The (R)-enantiomer of 2-hydroxystearic acid." []
synonym: "(2R)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxystearate" RELATED [ChEBI:]
synonym: "(R)-2-Hydroxystearate" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-hydroxystearic acid" EXACT [UniProt:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19660
relationship: is_conjugate_acid_of CHEBI:57562

[Term]
id: CHEBI:18129
name: (S)-2-hydroxystearic acid
alt_id: CHEBI:383
alt_id: CHEBI:11037
alt_id: CHEBI:18741
def: "An optically active form of 2-hydroxystearic acid having (S)-configuration." []
synonym: "(2S)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Hydroxystearate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-hydroxystearic acid" EXACT [UniProt:]
synonym: "(S)-2-hydroxystearate" RELATED [ChEBI:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19660
relationship: is_conjugate_acid_of CHEBI:58386

[Term]
id: CHEBI:30820
name: 2-oxostearic acid
alt_id: CHEBI:19756
alt_id: CHEBI:1260
def: "A 2-oxo monocarboxylic acid that has formula C18H34O3." []
synonym: "2-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxostearic acid" EXACT [ChEBI:]
synonym: "2-Oxooctadecanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUCAMRNDACLKGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:17162

[Term]
id: CHEBI:47764
name: 1,2-distearoylphosphatidylethanolamine
def: "A phosphatidylethanolamine that has formula C41H82NO8P." []
synonym: "1,2-distearoylphosphatidylethanolamine" EXACT [ChemIDplus:]
synonym: "octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:]
synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChemIDplus:]
synonym: "3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate" RELATED [IUPAC:]
synonym: "DSPE" RELATED [ChemIDplus:]
synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate" RELATED [ChemIDplus:]
synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:47766
name: (R)-1,2-distearoylphosphatidylethanolamine
alt_id: CHEBI:47765
alt_id: CHEBI:44886
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-LDLOPFEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47764

[Term]
id: CHEBI:47767
name: (S)-1,2-distearoylphosphatidylethanolamine
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47764
relationship: is_conjugate_base_of CHEBI:44887

[Term]
id: CHEBI:49253
name: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
def: "An optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration." []
synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid" RELATED [ChEBI:]
synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
is_a: CHEBI:36949
relationship: is_conjugate_acid_of CHEBI:58796

[Term]
id: CHEBI:50578
name: 3-hydroxystearic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C18H36O3." []
synonym: "3-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyoctadecanoate" RELATED [ChemIDplus:]
synonym: "C18H36O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POMQYTSPMKEQNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:50579
name: (S)-3-hydroxystearic acid
synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POMQYTSPMKEQNB-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50578

[Term]
id: CHEBI:25634
name: octadecenoic acid
def: "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain." []
synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:36021
name: 9-octadecenoic acid
def: "A C18, unsubstituted fatty acid with a double bond at C-9." []
synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "18:1, n-9" RELATED [ChEBI:]
synonym: "C18:1, n-9" RELATED [ChEBI:]
synonym: "Delta(9)-octadecenoic acid" RELATED [ChemIDplus:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25634
relationship: has_parent_hydride CHEBI:37605
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:27997
name: elaidic acid
alt_id: CHEBI:10546
alt_id: CHEBI:23903
alt_id: CHEBI:42209
def: "A 9-octadecenoic acid and the trans-isomer of oleic acid." []
synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:]
synonym: "Elaidinsaeure" RELATED [ChEBI:]
synonym: "Acide elaidique" RELATED [KEGG COMPOUND:]
synonym: "9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Elaidic acid" EXACT [KEGG COMPOUND:]
synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-Elaidic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG COMPOUND:]
synonym: "(E)-Oleic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-Oleic acid" RELATED [KEGG COMPOUND:]
synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-9-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9E)-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "Elaidinsaure" RELATED [KEGG COMPOUND:]
synonym: "9-OCTADECENOIC ACID" RELATED [PDBeChem:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36021
relationship: has_parent_hydride CHEBI:37607
relationship: is_conjugate_acid_of CHEBI:30825
relationship: is_conjugate_acid_of CHEBI:231086

[Term]
id: CHEBI:46902
name: cholesteryl elaidate
def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." []
synonym: "(3beta)-cholest-5-en-3-yl (9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H78O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C\\CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-WYIFMRBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46900

[Term]
id: CHEBI:53759
name: trielaidin
def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid." []
synonym: "propane-1,2,3-triyl tris[(9E)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9E,9'E,9''E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [ChemIDplus:]
synonym: "Glycerol trielaidate" RELATED [ChemIDplus:]
synonym: "Trielaidoylglycerol" RELATED [ChemIDplus:]
synonym: "(E,E,E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triyl (9E,9'E,9''E)tris-octadec-9-enoate" RELATED [IUPAC:]
synonym: "C57H104O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C\\CCCCCCCC)OC(=O)CCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHYFQTYBJUILEZ-WUOFIQDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17855

[Term]
id: CHEBI:16196
name: oleic acid
alt_id: CHEBI:44741
alt_id: CHEBI:104361
alt_id: CHEBI:7741
alt_id: CHEBI:25664
def: "An octadec-9-enoic acid having a cis- double bond." []
synonym: "C18:1 n-9" RELATED [ChEBI:]
synonym: "Oelsaeure" RELATED [ChEBI:]
synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:]
synonym: "cis-9-octadecenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Oelsaeure" RELATED [ChEBI:]
synonym: "18:1Delta9cis" RELATED [ChEBI:]
synonym: "18:1 n-9" RELATED [ChEBI:]
synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-oleic acid" RELATED [ChEBI:]
synonym: "OLEIC ACID" EXACT [PDBeChem:]
synonym: "Octadec-9-enoic acid" RELATED [ChEMBL:]
synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG COMPOUND:]
synonym: "Oleic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36021
relationship: has_parent_hydride CHEBI:37604
relationship: is_conjugate_acid_of CHEBI:30823

[Term]
id: CHEBI:46898
name: cholesteryl oleate
alt_id: CHEBI:34634
alt_id: CHEBI:39859
def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." []
synonym: "cholest-5-en-3-yl (9Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholesteryl cis-9-octadecenoate" RELATED [ChemIDplus:]
synonym: "oleoylcholesterol" RELATED [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:]
synonym: "Cholesteryl cis-9-octadecenoate" RELATED [KEGG COMPOUND:]
synonym: "Cholest-5-en-3-beta-yl oleate" RELATED [KEGG COMPOUND:]
synonym: "Cholesteryl oleate" EXACT [KEGG COMPOUND:]
synonym: "CHOLESTERYL OLEATE" EXACT [PDBeChem:]
synonym: "C45H78O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-RMUVNZEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46900

[Term]
id: CHEBI:53753
name: triolein
def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid." []
synonym: "Oleic triglyceride" RELATED [ChemIDplus:]
synonym: "Glycerin trioleate" RELATED [ChemIDplus:]
synonym: "1,2,3-tri-(9Z-octadecenoyl)-glycerol" RELATED [LIPID MAPS:]
synonym: "Oleyl triglyceride" RELATED [ChemIDplus:]
synonym: "Glyceryl trioleate" RELATED [ChemIDplus:]
synonym: "Glycerol, tri(cis-9-octadecenoate)" RELATED [ChemIDplus:]
synonym: "Trioleoylglyceride" RELATED [ChemIDplus:]
synonym: "propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate" RELATED [IUPAC:]
synonym: "Glycerol triolein" RELATED [ChemIDplus:]
synonym: "Glyceryl-1,2,3-trioleate" RELATED [ChemIDplus:]
synonym: "Glycerol trioleate" RELATED [ChemIDplus:]
synonym: "Oleic acid triglyceride" RELATED [ChemIDplus:]
synonym: "Trioleoylglycerol" RELATED [ChemIDplus:]
synonym: "propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Olein" RELATED [ChemIDplus:]
synonym: "C57H104O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHYFQTYBJUILEZ-IUPFWZBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17855

[Term]
id: CHEBI:36022
name: octadec-6-enoic acid
def: "An octadecenoic acid having a cis- or trans- double bond at position 6." []
synonym: "6-Octadecensaeure" RELATED [ChEBI:]
synonym: "octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadec-6-ensaeure" RELATED [ChEBI:]
synonym: "C18:1n-6" RELATED [ChEBI:]
synonym: "18:1n-6" RELATED [ChEBI:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25634

[Term]
id: CHEBI:28194
name: petroselinic acid
alt_id: CHEBI:25945
alt_id: CHEBI:8032
def: "The cis-isomer of octadec-6-enoic acid, a long-chain fatty acid." []
synonym: "(6Z)-petroselinic acid" RELATED [ChEBI:]
synonym: "cis-omega-12-octadecenoic acid" RELATED [ChEBI:]
synonym: "Petroselinsaeure" RELATED [ChEBI:]
synonym: "(6Z)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-petroselinic acid" RELATED [ChEBI:]
synonym: "cis-octadec-6-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-6-octadecenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "cis-Delta(6)-octadecenoic acid" RELATED [ChEBI:]
synonym: "Petroseleninsaeure" RELATED [ChEBI:]
synonym: "Octadec-6c-ensaere" RELATED [ChEBI:]
synonym: "Petroselinic acid" EXACT [KEGG COMPOUND:]
synonym: "(6Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "cis-6-Octadecenoic acid" RELATED [KEGG COMPOUND:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36022
relationship: is_conjugate_acid_of CHEBI:32375

[Term]
id: CHEBI:30829
name: petroselaidic acid
def: "The trans-isomer of octadec-6-enoic acid, a long-chain fatty acid." []
synonym: "octadec-6t-enoic acid" RELATED [ChEBI:]
synonym: "trans-octadec-6-enoic acid" RELATED [ChEBI:]
synonym: "6E-octadecenoic acid" RELATED [LIPID MAPS:]
synonym: "trans-Delta(6)-octadecenoic acid" RELATED [ChEBI:]
synonym: "Octadec-6t-ensaeure" RELATED [ChEBI:]
synonym: "trans-6-octadecenoic acid" RELATED [LIPID MAPS:]
synonym: "(6E)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-OUKQBFOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36022
relationship: is_conjugate_acid_of CHEBI:32377

[Term]
id: CHEBI:50573
name: octadec-2-enoic acid
def: "An octadecenoic acid with the double bond at position 2." []
synonym: "2-octadecenoic acids" RELATED [ChEBI:]
synonym: "octadec-2-enoic acids" RELATED [ChEBI:]
synonym: "2-octadecenoic acid" RELATED [ChEBI:]
synonym: "octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18:1, n-16" RELATED [ChEBI:]
synonym: "Octadec-2-ensaeure" RELATED [ChEBI:]
synonym: "2-octadecenic acid" RELATED [ChEBI:]
synonym: "2-Octadecensaeure" RELATED [ChEBI:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25634
relationship: has_parent_hydride CHEBI:50574

[Term]
id: CHEBI:50572
name: trans-octadec-2-enoic acid
def: "An octadec-2-enoic acid having a trans- double bond." []
synonym: "(2E)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadec-2t-enoic acid" RELATED [ChEBI:]
synonym: "C18:1 (n-16), trans" RELATED [ChEBI:]
synonym: "trans-2-octadecenoic acid" RELATED [LIPID MAPS:]
synonym: "(E)-2-octadecenoic acid" RELATED [ChEBI:]
synonym: "Octadec-2t-ensaeure" RELATED [ChEBI:]
synonym: "trans-Heptadecen-(1)-carbonsaeure" RELATED [ChEBI:]
synonym: "18:1 (n-16), trans" RELATED [ChEBI:]
synonym: "trans-2-oleic acid" RELATED [LIPID MAPS:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-WUKNDPDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50573

[Term]
id: CHEBI:50575
name: cis-octadec-2-enoic acid
def: "An octadec-2-enoic acid having a cis- double bond." []
synonym: "(2Z)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadec-2c-enoic acid" RELATED [ChEBI:]
synonym: "(Z)-octadec-2-enoic acid" RELATED [ChEBI:]
synonym: "Octadec-2c-ensaeure" RELATED [ChEBI:]
synonym: "cis-Octadecen-(2)-saeure" RELATED [ChEBI:]
synonym: "cis-octadec-2-enoic acid" EXACT [ChEBI:]
synonym: "C18:1, n-16, cis" RELATED [ChEBI:]
synonym: "cis-Delta(2)-octadecenoic acid" RELATED [ChEBI:]
synonym: "Octadec-cis-2-encarbonsaeure" RELATED [ChEBI:]
synonym: "octadec-cis-2-ene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "cis-2-octadecenoic acid" RELATED [LIPID MAPS:]
synonym: "(Z)-2-octadecenoic acid" RELATED [ChEBI:]
synonym: "cis-Delta(2)-Octadecensaeure" RELATED [ChEBI:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-MSUUIHNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50573

[Term]
id: CHEBI:52288
name: lysophosphatidic acid
def: "LPA is a phospholipid derivative that acts as a potent signaling molecule. LPA acts as a potent mitogen due to its activation of three high-affinity GPCRs." []
synonym: "LPA" RELATED [SUBMITTER:]
synonym: "2-hydroxy-3-(phosphonooxy)propyl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H41O7P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRGQSWVCFNIUNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25634

[Term]
id: CHEBI:36001
name: heptadecenoic acid
synonym: "heptadecenoic acids" RELATED [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:27105
name: tridecadienoic acid
synonym: "tridecadienoic acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904

[Term]
id: CHEBI:36024
name: trideca-2,6-dienoic acid
is_a: CHEBI:27105

[Term]
id: CHEBI:42504
name: pentadecanoic acid
alt_id: CHEBI:42502
alt_id: CHEBI:39108
def: "A straight-chain, fifteen-carbon carboxylic acid with no heteroatoms; a long-chain of mainly ruminant origin." []
synonym: "PENTADECANOIC ACID" EXACT [PDBeChem:]
synonym: "pentadecylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "n-pentadecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pentadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:15615
name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
alt_id: CHEBI:10893
alt_id: CHEBI:219
def: "A tricarboxylic acid that has formula C17H30O7." []
synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C17H30O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFOFNCNFUGQWTO-DYVFJYSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57435

[Term]
id: CHEBI:45919
name: tridecanoic acid
alt_id: CHEBI:45916
alt_id: CHEBI:39247
def: "A C13 straight-chain saturated fatty acid." []
synonym: "n-tridecoic acid" RELATED [ChemIDplus:]
synonym: "N-TRIDECANOIC ACID" RELATED [PDBeChem:]
synonym: "tridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tridecylic acid" RELATED [ChemIDplus:]
synonym: "n-tridecanoic acid" RELATED [ChemIDplus:]
synonym: "C13H26O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:125832
name: Tridecanoic acid anion
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:59265
name: palmitelaidic acid
def: "A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils." []
synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-9-hexadecenoic acid" RELATED [ChEBI:]
synonym: "(E)-9-hexadecenoicacid" RELATED [ChEBI:]
synonym: "t-9-hexadecenoic acid" RELATED [ChEBI:]
synonym: "t-16:1D9" RELATED [ChEBI:]
synonym: "trans-palmitoleic acid" RELATED [ChEBI:]
synonym: "(9E)-hexadecenoic acid" RELATED [ChEBI:]
synonym: "9-trans-hexadecenoic acid" RELATED [ChEBI:]
synonym: "trans-Delta(9)-hexadecenoic acid" RELATED [ChEBI:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:26607
name: saturated fatty acid
def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." []
synonym: "saturated fatty acid" EXACT [ChEBI:]
synonym: "SFAs" RELATED [ChEBI:]
synonym: "SFA" RELATED [ChEBI:]
synonym: "saturated fatty acids" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:39418
name: straight-chain saturated fatty acid
def: "Any saturated fatty acid lacking a carbon side-chain." []
synonym: "straight-chain saturated fatty acids" RELATED [ChEBI:]
synonym: "straight-chain saturated fatty acid" EXACT [ChEBI:]
is_a: CHEBI:26607

[Term]
id: CHEBI:30772
name: butyric acid
alt_id: CHEBI:3234
alt_id: CHEBI:41208
alt_id: CHEBI:113450
alt_id: CHEBI:22948
def: "A 4-carbon, straight-chain, saturated fatty acid." []
synonym: "butoic acid" RELATED [ChEBI:]
synonym: "ethylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "butanoic acid" RELATED [UniProt:]
synonym: "acide butyrique" RELATED [ChEBI:]
synonym: "n-butanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Buttersaeure" RELATED [ChEBI:]
synonym: "1-propanecarboxylic acid" RELATED [ChEBI:]
synonym: "butanic acid" RELATED [ChEBI:]
synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "propylformic acid" RELATED [ChEBI:]
synonym: "1-butyric acid" RELATED [ChEBI:]
synonym: "1-butanoic acid" RELATED [ChEBI:]
synonym: "acide butanoique" RELATED [IUPAC:]
synonym: "n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "C4:0" RELATED [ChEBI:]
synonym: "4:0" RELATED [ChEBI:]
synonym: "butyric acid" EXACT [IUPAC:]
synonym: "CH3-[CH2]2-COOH" RELATED [IUPAC:]
synonym: "propanecarboxylic acid" RELATED [ChEBI:]
synonym: "Butyric acid" EXACT [KEGG COMPOUND:]
synonym: "Butanoic acid" RELATED [KEGG COMPOUND:]
synonym: "BUTANOIC ACID" RELATED [PDBeChem:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:17968
is_a: CHEBI:39418

[Term]
id: CHEBI:30831
name: 2-oxobutanoic acid
alt_id: CHEBI:19743
alt_id: CHEBI:1250
alt_id: CHEBI:39748
def: "A 2-oxo monocarboxylic acid that has formula C4H6O3." []
synonym: "alpha-oxo-n-butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl pyruvic acid" RELATED [ChEBI:]
synonym: "2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketobutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Ketobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "2-Oxobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "2-Oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-KETOBUTYRIC ACID" RELATED [PDBeChem:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:16763
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:15344
name: acetoacetic acid
alt_id: CHEBI:22172
alt_id: CHEBI:40507
alt_id: CHEBI:2391
def: "A 3-oxo monocarboxylic acid that has formula C4H6O3." []
synonym: "3-Oxobutanoic acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Ketobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "Acetoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:13705
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:48051
name: acetoacetyl group
synonym: "acetoacetyl" RELATED [IUPAC:]
synonym: "CH3-CO-CH2-CO-" RELATED [IUPAC:]
synonym: "3-oxobutyryl" RELATED [IUPAC:]
synonym: "3-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:16444
name: 2-acetyllactic acid
alt_id: CHEBI:11495
alt_id: CHEBI:19433
alt_id: CHEBI:983
def: "A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively." []
synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Acetolactate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:57774
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:18409
name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
alt_id: CHEBI:11033
alt_id: CHEBI:374
alt_id: CHEBI:18731
def: "A 2-acetyllactic acid that has formula C5H8O4." []
synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-acetolactic acid" RELATED [UniProt:]
synonym: "(S)-2-Acetolactate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" RELATED [ChEBI:]
synonym: "(S)-2-acetolactate" RELATED [ChEBI:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58476
is_a: CHEBI:16444

[Term]
id: CHEBI:27593
name: 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
alt_id: CHEBI:20284
alt_id: CHEBI:1762
is_a: CHEBI:35951
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:28350
name: 4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid
alt_id: CHEBI:20285
alt_id: CHEBI:1763
is_a: CHEBI:35951
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:17442
name: 4-(2-aminophenyl)-2,4-dioxobutanoic acid
alt_id: CHEBI:1765
alt_id: CHEBI:11932
alt_id: CHEBI:20286
alt_id: CHEBI:11931
def: "A dioxo monocarboxylic acid that has formula C10H9NO4." []
synonym: "4-(2-aminophenyl)-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Aminophenyl)-2,4-dioxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C10H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:58147
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:16530
name: 3-methyl-2-oxobutanoic acid
alt_id: CHEBI:43714
alt_id: CHEBI:20115
alt_id: CHEBI:1584
def: "A 2-oxo monocarboxylic acid that has formula C5H8O3." []
synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-METHYL-2-OXOBUTANOIC ACID" EXACT [PDBeChem:]
synonym: "3-Methyl-2-oxobutyric acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Ketovaline" RELATED [KEGG COMPOUND:]
synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Keto-3-methylbutyric acid" RELATED [KEGG COMPOUND:]
synonym: "2-Ketovaline" RELATED [KEGG COMPOUND:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:11851
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:17413
name: 2-(hydroxymethyl)-4-oxobutanoic acid
alt_id: CHEBI:11476
alt_id: CHEBI:19419
alt_id: CHEBI:973
def: "A 4-oxo monocarboxylic acid that has formula C5H8O4." []
synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT [UniProt:]
synonym: "alpha-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2-(Hydroxymethyl)-4-oxobutanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CC=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZXWGGGNYORFOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35950
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:58135
is_a: CHEBI:26666

[Term]
id: CHEBI:17663
name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid
alt_id: CHEBI:18659
alt_id: CHEBI:318
def: "A carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another." []
synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RILHUWWTCSDPAN-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:10979
is_a: CHEBI:33308
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:27951
name: (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
alt_id: CHEBI:1240
alt_id: CHEBI:19731
def: "A hydroxyalkyl phosphate that has formula C4H7O8P." []
synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate" RELATED [KEGG COMPOUND:]
synonym: "alpha-Keto-3-hydroxy-4-phosphobutyrate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-3-hydroxy-4-phosphobutanoate" RELATED [KEGG COMPOUND:]
synonym: "C4H7O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35969
is_a: CHEBI:36952
is_a: CHEBI:36948
is_a: CHEBI:36949
relationship: is_conjugate_acid_of CHEBI:58538
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:15728
name: 4-guanidinobutanoic acid
alt_id: CHEBI:20372
alt_id: CHEBI:1834
alt_id: CHEBI:11991
def: "The 4-guanidino derivative of butanoic acid." []
synonym: "4-(carbamimidamido)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Guanidinobutyric acid" RELATED [ChemIDplus:]
synonym: "gamma-Guanidinobutyrate" RELATED [ChemIDplus:]
synonym: "4-Guanidinobutanoate" RELATED [KEGG COMPOUND:]
synonym: "4-guanidinobutanoic acid" EXACT [UniProt:]
synonym: "C5H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:37051
name: 3-hydroxy-2-methylbutanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C5H10O3." []
synonym: "3-hydroxy-2-methylbutyric acid" RELATED [ChEBI:]
synonym: "3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEXDRERIMPLZLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:37052
name: (2S,3S)-3-hydroxy-2-methylbutanoic acid
def: "A 3-hydroxy-2-methylbutanoic acid that has formula C5H10O3." []
synonym: "(2S,3S)-3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEXDRERIMPLZLU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37051

[Term]
id: CHEBI:37079
name: 2-methylacetoacetic acid
def: "A short-chain fatty acid that has formula C5H8O3." []
synonym: "2-Methyl-3-oxo-butyric acid" RELATED [ChemIDplus:]
synonym: "2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCXJINGJZAOJHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19680
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:15955
name: discadenine
alt_id: CHEBI:23845
alt_id: CHEBI:14183
alt_id: CHEBI:4655
def: "A 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position." []
synonym: "(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-amino-3-carboxypropyl)-N6-(delta2)-isopentenyladenine" RELATED [ChEBI:]
synonym: "alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid" RELATED [ChEBI:]
synonym: "Discadenine" EXACT [KEGG COMPOUND:]
synonym: "C14H20N6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:62934
is_a: CHEBI:38643

[Term]
id: CHEBI:39426
name: perfluorobutyric acid
def: "Perfluorinated butyric acid." []
synonym: "Perfluoropropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Heptafluorobutyric acid" RELATED [ChemIDplus:]
synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heptafluoro-1-butanoic acid" RELATED [ChemIDplus:]
synonym: "Perfluorobutanoic acid" RELATED [ChemIDplus:]
synonym: "C4HF7O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPJUNDFVDDCYIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:44860
name: 4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid
is_a: CHEBI:38275
is_a: CHEBI:35356
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:39424
name: heptafluorobutyric anhydride
def: "Perfluorinated butyric anhydride.  It is used as derivatising reagent for gas chromatographic analyses." []
synonym: "HFBA" RELATED [ChEBI:]
synonym: "heptafluorobutanoic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8F14O3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFFSXJKVKBQEHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:41198
name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
def: "A 1,2,4-oxadiazole that has formula C12H11N3O5." []
synonym: "3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid" RELATED [ChEBI:]
synonym: "4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID" EXACT [PDBeChem:]
synonym: "C12H11N3O5" RELATED FORMULA [ChEBI:]
synonym: "C12H11N3O5" RELATED FORMULA [PDBeChem:]
synonym: "OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQQYZJRCWBRIMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46809
is_a: CHEBI:35716
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:43831
name: (2S)-2-[(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid
is_a: CHEBI:38670
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:45661
name: (2R,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid
is_a: CHEBI:48589
is_a: CHEBI:48588
is_a: CHEBI:48590
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:15689
name: 2,3-dihydroxy-3-methylbutanoic acid
alt_id: CHEBI:881
def: "A dihydroxy monocarboxylic acid that has formula C5H10O4." []
synonym: "2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-Dihydroxyisovaleric acid" RELATED [ChemIDplus:]
synonym: "2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:11424
is_a: CHEBI:39418
is_a: CHEBI:26666

[Term]
id: CHEBI:15684
name: (R)-2,3-dihydroxy-3-methylbutanoic acid
alt_id: CHEBI:18645
alt_id: CHEBI:305
alt_id: CHEBI:10966
def: "A 2,3-dihydroxy-3-methylbutanoic acid that has formula C5H10O4." []
synonym: "(2R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT [UniProt:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15689
relationship: is_conjugate_acid_of CHEBI:49072

[Term]
id: CHEBI:27681
name: (S)-2-acetyl-2-hydroxybutanoic acid
alt_id: CHEBI:373
alt_id: CHEBI:18730
def: "A 3-oxo monocarboxylic acid that has formula C6H10O4." []
synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-acetyl-2-hydroxybutyric acid" RELATED [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@](O)(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:49256
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:50477
name: butanoate ester
synonym: "butanoate ester" EXACT [ChEBI:]
synonym: "butyrate esters" RELATED [ChEBI:]
synonym: "butyrate ester" RELATED [ChEBI:]
synonym: "butanoate esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:2617
name: amabiline
def: "A butanoate ester that has formula C15H25NO4." []
synonym: "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester" RELATED [KEGG COMPOUND:]
synonym: "Amabiline" EXACT [KEGG COMPOUND:]
synonym: "(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRVWTOSBCBKXOR-WHOFXGATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38522
is_a: CHEBI:50477

[Term]
id: CHEBI:55526
name: 4-(hydroxymethylphosphinyl)-2-oxobutyric acid
def: "A butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." []
synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoic acid" RELATED [ChEBI:]
synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O5P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJTNHDYMQPHXFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:55527
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:55544
name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid
def: "A butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." []
synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O5P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(=O)CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPUMCCNFRWDETA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55547
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:45573
name: 4-(4-styrylphenylcarbamoyl)butyric acid
def: "A monocarboxylic acid consisting of butyric acid having a 4-styrylphenylcarbamoyl group attached at the 4-position." []
synonym: "5-oxo-5-({4-[(E)-2-phenylvinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:]
synonym: "5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H19NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTXJWRRYLLRFMG-MDZDMXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:26666
is_a: CHEBI:39418

[Term]
id: CHEBI:17418
name: valeric acid
alt_id: CHEBI:27264
alt_id: CHEBI:44803
alt_id: CHEBI:7980
alt_id: CHEBI:43606
alt_id: CHEBI:27263
alt_id: CHEBI:113448
def: "A straight-chain saturated fatty acid containing five carbon atoms." []
synonym: "CH3-[CH2]3-COOH" RELATED [IUPAC:]
synonym: "Valeriansaeure" RELATED [ChEBI:]
synonym: "1-butanecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentoic acid" RELATED [ChEBI:]
synonym: "n-BuCOOH" RELATED [ChEBI:]
synonym: "PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "n-Valeric acid" RELATED [KEGG COMPOUND:]
synonym: "n-Pentanoate" RELATED [KEGG COMPOUND:]
synonym: "Valerianic acid" RELATED [KEGG COMPOUND:]
synonym: "Valerate" RELATED [KEGG COMPOUND:]
synonym: "Pentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Pentanoate" RELATED [KEGG COMPOUND:]
synonym: "Valeric acid" EXACT [KEGG COMPOUND:]
synonym: "valeric acid, normal" RELATED [ChemIDplus:]
synonym: "n-pentanoic acid" RELATED [ChemIDplus:]
synonym: "1-butanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "propylacetic acid" RELATED [ChemIDplus:]
synonym: "n-valeric acid" RELATED [ChemIDplus:]
synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:31011
is_a: CHEBI:39418

[Term]
id: CHEBI:28116
name: 5-guanidino-2-oxopentanoic acid
alt_id: CHEBI:2060
alt_id: CHEBI:1249
alt_id: CHEBI:19740
def: "2-Oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group." []
synonym: "5-Guanidino-2-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "5-((aminoiminomethyl)amino)-2-oxopentanoic acid" RELATED [ChemIDplus:]
synonym: "alpha-keto-delta-guanidinovaleric acid" RELATED [ChemIDplus:]
synonym: "2-Oxo-5-guanidino-pentanoate" RELATED [KEGG COMPOUND:]
synonym: "5-carbamimidamido-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Guanidino-2-oxo-pentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-5-guanidinopentanoate" RELATED [KEGG COMPOUND:]
synonym: "2-oxo-5-guanidinovaleric acid" RELATED [ChemIDplus:]
synonym: "C6H11N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18253
is_a: CHEBI:35910

[Term]
id: CHEBI:40655
name: ethyl (4R)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-\{[(5-methylisoxazol-3-yl)carbonyl]amino\}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
is_a: CHEBI:33308
is_a: CHEBI:38275
is_a: CHEBI:37143
is_a: CHEBI:55373

[Term]
id: CHEBI:40413
name: 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
def: "The N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid." []
synonym: "1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID" RELATED [PDBeChem:]
synonym: "5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid" RELATED [PDB:]
synonym: "5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H19N2O7P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWVBLRUMXIXUAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:25384
is_a: CHEBI:26069

[Term]
id: CHEBI:27512
name: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
alt_id: CHEBI:18646
alt_id: CHEBI:306
def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." []
synonym: "(2R,3R)-2,3-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:]
synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@](C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:49258

[Term]
id: CHEBI:5296
name: gemfibrozil
def: "An aromatic ether that has formula C15H22O3." []
synonym: "gemfibrozilum" RELATED INN [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure" RELATED [ChemIDplus:]
synonym: "Gemfibrozilo" RELATED INN [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure" RELATED [ChemIDplus:]
synonym: "Gemfibrozil" EXACT [KEGG DRUG:]
synonym: "gemfibrozil" RELATED INN [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid" RELATED [ChemIDplus:]
synonym: "Lopid" RELATED BRAND_NAME [DrugBank:]
synonym: "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O3" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:41904
name: 5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy\}pentanoic acid
is_a: CHEBI:38338

[Term]
id: CHEBI:17204
name: 4,5-dioxopentanoic acid
alt_id: CHEBI:1747
alt_id: CHEBI:20274
alt_id: CHEBI:11925
def: "A dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions." []
synonym: "4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "4,5-Dioxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "4-oxoglutarate semialdehyde" RELATED [ChEBI:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:58055

[Term]
id: CHEBI:35932
name: 3-methyl-2-oxovaleric acid
def: "A core valeric acid structure carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD)." []
synonym: "3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-oxo-beta-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "2-oxokolavenic acid" RELATED [ChEBI:]
synonym: "3-ethyl-3-methylpyruvic acid" RELATED [ChemIDplus:]
synonym: "2-oxoisoleucine" RELATED [ChEBI:]
synonym: "alpha-oxo-beta-methylvaleric acid" RELATED [ChEBI:]
synonym: "2-oxo-3-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "alpha-keto-beta-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "C6H10O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910

[Term]
id: CHEBI:15614
name: (S)-3-methyl-2-oxovaleric acid
alt_id: CHEBI:18567
alt_id: CHEBI:213
alt_id: CHEBI:401
def: "The (S)-enantiomer of 3-methyl-2-oxovaleric acid." []
synonym: "(S)-OMV" RELATED [ChEBI:]
synonym: "(S)-3-methyl-2-oxovaleric acid" EXACT [ChEBI:]
synonym: "(S)-2-oxo-3-methylpentanoic acid" RELATED [ChEBI:]
synonym: "(3S)-2-oxo-3-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "(3S)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-methyl-2-oxopentanoic acid" RELATED [ChEBI:]
synonym: "(3S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35146
is_a: CHEBI:35932

[Term]
id: CHEBI:28379
name: (R)-3-methyl-2-oxovaleric acid
alt_id: CHEBI:18656
alt_id: CHEBI:316
def: "The (R)-enantiomer of 3-methyl-2-oxovaleric acid." []
synonym: "(R)-OMV" RELATED [ChEBI:]
synonym: "alpha-oxo-beta-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "(3R)-2-oxo-3-methyl-n-valeric acid" RELATED [ChEBI:]
synonym: "alpha-oxo-beta-methylvaleric acid" RELATED [ChEBI:]
synonym: "(3R)-2-oxoisoleucine" RELATED [ChEBI:]
synonym: "(3R)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Oxo-3-methylpentanoate" RELATED [KEGG COMPOUND:]
synonym: "(3R)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-Oxo-3-methylpentanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35932

[Term]
id: CHEBI:25351
name: mevalonic acid
def: "A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position." []
synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25350
is_a: CHEBI:35972

[Term]
id: CHEBI:17710
name: (R)-mevalonic acid
alt_id: CHEBI:18691
alt_id: CHEBI:345
def: "A mevalonic acid that has formula C6H12O4." []
synonym: "(3R)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-mevalonic acid" EXACT [ChEBI:]
synonym: "(R)-3,5-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:]
synonym: "3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-Mevalonate" RELATED [KEGG COMPOUND:]
synonym: "Mevalonic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25351
relationship: is_conjugate_acid_of CHEBI:36464

[Term]
id: CHEBI:28880
name: (S)-mevalonic acid
alt_id: CHEBI:18791
alt_id: CHEBI:428
def: "A mevalonic acid that has formula C6H12O4." []
synonym: "(3S)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Mevalonic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25351
relationship: is_conjugate_acid_of CHEBI:18790

[Term]
id: CHEBI:15899
name: (R)-5-diphosphomevalonic acid
alt_id: CHEBI:332
alt_id: CHEBI:10989
alt_id: CHEBI:18674
def: "The 5-diphospho derivative of (R)-mevalonic acid." []
synonym: "(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5-Diphosphomevalonate" RELATED [KEGG COMPOUND:]
synonym: "(R)-5-diphosphomevalonic acid" EXACT [UniProt:]
synonym: "(R)-5-diphosphomevalonate" RELATED [ChEBI:]
synonym: "C6H14O10P2" RELATED FORMULA [ChEBI:]
synonym: "C6H14O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:57557

[Term]
id: CHEBI:17436
name: (R)-5-phosphomevalonic acid
alt_id: CHEBI:18675
alt_id: CHEBI:10991
alt_id: CHEBI:10990
alt_id: CHEBI:333
def: "A carboxyalkyl phosphate that has formula C6H13O7P." []
synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5-phosphomevalonate" RELATED [ChEBI:]
synonym: "(R)-5-Phosphomevaloonic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-5-Phosphomevalonate" RELATED [KEGG COMPOUND:]
synonym: "(R)-Mevalonic acid 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCOP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:58146

[Term]
id: CHEBI:58992
name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid
def: "A monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl attached to C-5." []
synonym: "6-methyl catacid" RELATED [ChEBI:]
synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)ccc(CCCCC(O)=O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLBWHJKXNZPCGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58993

[Term]
id: CHEBI:17646
name: mevaldic acid
alt_id: CHEBI:14606
alt_id: CHEBI:25349
alt_id: CHEBI:6913
def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." []
synonym: "3-hydroxy-3-methyl-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mevaldic acid" EXACT [UniProt:]
synonym: "3-hydroxy-3-methyl-5-oxopentanoate" RELATED [ChEBI:]
synonym: "Mevaldic acid" EXACT [KEGG COMPOUND:]
synonym: "Mevaldate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWCYSIIDJAVQSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35952
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:58219

[Term]
id: CHEBI:17415
name: 2,5-dioxopentanoic acid
alt_id: CHEBI:19385
alt_id: CHEBI:11454
alt_id: CHEBI:938
def: "A dioxo monocarboxylic acid that has formula C5H6O4." []
synonym: "2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dioxopentanoic acid" EXACT [UniProt:]
synonym: "2-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "2,5-Dioxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHKNBDIQDAXGBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:58136

[Term]
id: CHEBI:17655
name: 4-hydroxy-2-oxopentanoic acid
alt_id: CHEBI:1840
alt_id: CHEBI:11994
alt_id: CHEBI:20377
def: "A 4-hydroxy monocarboxylic acid that has formula C5H8O4." []
synonym: "4-hydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-oxopentanoate" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-2-oxovalerate" RELATED [KEGG COMPOUND:]
synonym: "4-hydroxy-2-oxopentanoic acid" EXACT [UniProt:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFKQINMYQUXOCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:35970
relationship: is_conjugate_acid_of CHEBI:58222

[Term]
id: CHEBI:30768
name: propionic acid
alt_id: CHEBI:26304
alt_id: CHEBI:45227
alt_id: CHEBI:8476
def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." []
synonym: "pseudoacetic acid" RELATED [ChemIDplus:]
synonym: "ethanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "propoic acid" RELATED [ChEBI:]
synonym: "methylacetic acid" RELATED [ChemIDplus:]
synonym: "propionic acid" EXACT [IUPAC:]
synonym: "Propionsaeure" RELATED [ChEBI:]
synonym: "CH3-CH2-COOH" RELATED [IUPAC:]
synonym: "acide propanoique" RELATED [ChEBI:]
synonym: "propioic acid" RELATED [LIPID MAPS:]
synonym: "carboxyethane" RELATED [ChemIDplus:]
synonym: "PA" RELATED [ChEBI:]
synonym: "metacetonic acid" RELATED [ChemIDplus:]
synonym: "acide propionique" RELATED [NIST Chemistry WebBook:]
synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylformic acid" RELATED [ChemIDplus:]
synonym: "PROPANOIC ACID" RELATED [PDBeChem:]
synonym: "Propanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Propionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:17272
is_a: CHEBI:26666
is_a: CHEBI:26607

[Term]
id: CHEBI:30765
name: tropic acid
alt_id: CHEBI:9756
alt_id: CHEBI:27157
def: "A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group." []
synonym: "3-hydroxy-2-phenylpropionic acid" RELATED [ChEBI:]
synonym: "3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(hydroxymethyl)benzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-tropic acid" RELATED [ChEBI:]
synonym: "alpha-phenyl-beta-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-hydroxyhydratropic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenylhydracrylic acid" RELATED [ChemIDplus:]
synonym: "Tropic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-(Hydroxymethyl)phenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:17000

[Term]
id: CHEBI:30767
name: (R)-tropic acid
def: "A tropic acid that has formula C9H10O3." []
synonym: "(2R)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30765

[Term]
id: CHEBI:48882
name: (R)-atropine
def: "An atropine that has formula C17H23NO3." []
synonym: "(+)-hyoscyamine" RELATED [ChemIDplus:]
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-atropine" RELATED [ChemIDplus:]
synonym: "C17H23NO3" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-JJXSEGSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16684

[Term]
id: CHEBI:30766
name: (S)-tropic acid
def: "A tropic acid that has formula C9H10O3." []
synonym: "(2S)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30765

[Term]
id: CHEBI:17486
name: (S)-atropine
alt_id: CHEBI:21331
alt_id: CHEBI:13124
alt_id: CHEBI:6247
def: "An atropine that has formula C17H23NO3." []
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-hyoscyamine" RELATED [ChemIDplus:]
synonym: "(-)-atropine" RELATED [ChemIDplus:]
synonym: "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-hyoscyamine" RELATED [ChemIDplus:]
synonym: "hyoscyamine" RELATED [KEGG DRUG:]
synonym: "tropine, (-)-tropate" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(-)-hyoscyamine" RELATED [ChemIDplus:]
synonym: "Duboisine" RELATED [KEGG COMPOUND:]
synonym: "Daturine" RELATED [KEGG COMPOUND:]
synonym: "L-Hyoscyamine" RELATED [KEGG COMPOUND:]
synonym: "L-Tropine tropate" RELATED [KEGG COMPOUND:]
synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16684
relationship: is_conjugate_base_of CHEBI:58164

[Term]
id: CHEBI:16684
name: atropine
alt_id: CHEBI:22674
alt_id: CHEBI:2917
alt_id: CHEBI:13866
alt_id: CHEBI:24754
def: "A tropane alkaloid obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae." []
synonym: "(+-)-hyoscyamine" RELATED [NIST Chemistry WebBook:]
synonym: "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate" RELATED [IUPHAR:]
synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [NIST Chemistry WebBook:]
synonym: "Atropin" RELATED [ChemIDplus:]
synonym: "(+,-)-tropyl tropate" RELATED [ChemIDplus:]
synonym: "(+-)-atropine" RELATED [NIST Chemistry WebBook:]
synonym: "dl-tropyltropate" RELATED [ChemIDplus:]
synonym: "atropina" RELATED [ChEBI:]
synonym: "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:]
synonym: "tropine tropate" RELATED [ChemIDplus:]
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:]
synonym: "Atropine" EXACT [KEGG COMPOUND:]
synonym: "dl-Hyoscyamine" RELATED [KEGG COMPOUND:]
synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57858
is_a: CHEBI:37332
is_a: CHEBI:36243

[Term]
id: CHEBI:15645
name: (6S)-6-hydroxyhyoscyamine
alt_id: CHEBI:258
alt_id: CHEBI:10929
alt_id: CHEBI:10930
alt_id: CHEBI:18611
def: "A tertiary amine that has formula C17H23NO4." []
synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:]
synonym: "(6S)-Hydroxyhyoscyamine" RELATED [KEGG COMPOUND:]
synonym: "(6S)-6-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:]
synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [ChEBI:]
synonym: "(6S)-hydroxyhyoscyamine" RELATED [ChEBI:]
synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57459
is_a: CHEBI:32876

[Term]
id: CHEBI:32816
name: pyruvic acid
alt_id: CHEBI:26466
alt_id: CHEBI:8685
alt_id: CHEBI:45253
def: "A 2-oxo monocarboxylic acid that has formula C3H4O3." []
synonym: "CH3COCOOH" RELATED [NIST Chemistry WebBook:]
synonym: "2-ketopropionic acid" RELATED [ChemIDplus:]
synonym: "2-Oxopropansaeure" RELATED [ChemIDplus:]
synonym: "BTS" RELATED [ChemIDplus:]
synonym: "alpha-ketopropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Oxopropionsaeure" RELATED [ChemIDplus:]
synonym: "acide pyruvique" RELATED [ChEBI:]
synonym: "alpha-Oxopropionsaeure" RELATED [ChemIDplus:]
synonym: "acetylformic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxopropanoic acid" RELATED [ChEBI:]
synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Brenztraubensaeure" RELATED [ChEBI:]
synonym: "pyruvic acid" EXACT [ChEBI:]
synonym: "Pyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxopropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Pyroracemic acid" RELATED [KEGG COMPOUND:]
synonym: "PYRUVIC ACID" EXACT [PDBeChem:]
synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15361
is_a: CHEBI:35910

[Term]
id: CHEBI:19610
name: 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid
def: "A 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde." []
synonym: "4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQOCDFNWSBHKBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:33853
is_a: CHEBI:33857

[Term]
id: CHEBI:18007
name: 3-[hydroxy(oxido)phosphoranyl]pyruvic acid
alt_id: CHEBI:11735
alt_id: CHEBI:19939
alt_id: CHEBI:1436
alt_id: CHEBI:19940
def: "A phosphinic acid that has formula C3H5O5P." []
synonym: "3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid" RELATED [IUPAC:]
synonym: "3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid" RELATED [ChEBI:]
synonym: "OHPPA" RELATED [ChemIDplus:]
synonym: "(2-carboxy-2-oxoethyl)hydroxyphosphine oxide" RELATED [ChemIDplus:]
synonym: "(hydroxyphosphinyl)pyruvic acid" RELATED [ChemIDplus:]
synonym: "3-(Hydrohydroxyphosphoryl)pyruvate" RELATED [KEGG COMPOUND:]
synonym: "(Hydroxyphosphinyl)pyruvate" RELATED [KEGG COMPOUND:]
synonym: "C3H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]P(O)(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHAFWRWGHGSZDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58348
is_a: CHEBI:26044

[Term]
id: CHEBI:30841
name: 3-hydroxypyruvic acid
alt_id: CHEBI:5813
alt_id: CHEBI:39999
alt_id: CHEBI:20083
def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group." []
synonym: "3-hydroxy-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "Hydroxypyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "3-HYDROXYPYRUVIC ACID" EXACT [PDBeChem:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17180
is_a: CHEBI:35910
is_a: CHEBI:35969

[Term]
id: CHEBI:30933
name: 3-phosphonooxypyruvic acid
alt_id: CHEBI:20192
alt_id: CHEBI:1661
def: "A carboxyalkyl phosphate that has formula C3H5O7P." []
synonym: "phosphohydroxypyruvic acid" RELATED [ChemIDplus:]
synonym: "2-oxo-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Phosphohydroxypyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Phosphonooxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952

[Term]
id: CHEBI:30935
name: 3-phosphonopyruvic acid
alt_id: CHEBI:45128
alt_id: CHEBI:20194
alt_id: CHEBI:1662
def: "A pyruvic acid derivative having a 3-phosphono substituent." []
synonym: "2-oxo-3-phosphonopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHONOPYRUVATE" RELATED [PDBeChem:]
synonym: "3-phosphonopyruvic acid" EXACT [ChEBI:]
synonym: "3-Phosphonopyruvate" RELATED [KEGG COMPOUND:]
synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17271
is_a: CHEBI:35910

[Term]
id: CHEBI:16208
name: 3-mercaptopyruvic acid
alt_id: CHEBI:11847
alt_id: CHEBI:14583
alt_id: CHEBI:20103
alt_id: CHEBI:20104
alt_id: CHEBI:6767
def: "A 2-oxo monocarboxylic acid that has formula C3H4O3S." []
synonym: "3-mercapto-2-oxopropanoic acid" RELATED [ChemIDplus:]
synonym: "2-oxo-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mercaptopyruvate" RELATED [KEGG COMPOUND:]
synonym: "Mercaptopyruvate" RELATED [KEGG COMPOUND:]
synonym: "C3H4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:57678

[Term]
id: CHEBI:19891
name: 3,4-dihydroxyphenylpyruvic acid
def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group." []
synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHPPA" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxy-alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "C9H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQQFFJFGLSKYIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29055
is_a: CHEBI:35910

[Term]
id: CHEBI:15999
name: (4-hydroxyphenyl)pyruvic acid
alt_id: CHEBI:20426
alt_id: CHEBI:42422
alt_id: CHEBI:1431
def: "Pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." []
synonym: "(p-hydroxyphenyl)pyruvic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-hydroxyphenyl)-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "4-hydroxyphenylpyruvic acid" RELATED [ChEBI:]
synonym: "3-(4-hydroxyphenyl)pyruvic acid" RELATED [ChEBI:]
synonym: "3-(4-HYDROXY-PHENYL)PYRUVIC ACID" RELATED [PDBeChem:]
synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" RELATED [PDBeChem:]
synonym: "p-Hydroxyphenylpyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36242
is_a: CHEBI:25754

[Term]
id: CHEBI:28128
name: 3,5-dibromo-4-hydroxyphenylpyruvic acid
alt_id: CHEBI:19899
alt_id: CHEBI:1397
def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group." []
synonym: "3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dibromo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJXFZTOQSMPMRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:33853
is_a: CHEBI:37141

[Term]
id: CHEBI:28025
name: 3,5-dichloro-4-hydroxyphenylpyruvic acid
alt_id: CHEBI:1399
alt_id: CHEBI:19902
is_a: CHEBI:36683

[Term]
id: CHEBI:17131
name: (3,5-diiodo-4-hydroxyphenyl)pyruvic acid
alt_id: CHEBI:11723
alt_id: CHEBI:1404
alt_id: CHEBI:19908
alt_id: CHEBI:11709
def: "A derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position." []
synonym: "3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Diiodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate" RELATED [KEGG COMPOUND:]
synonym: "beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate" RELATED [ChEBI:]
synonym: "C9H6I2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58023
is_a: CHEBI:37142

[Term]
id: CHEBI:28039
name: 4-hydroxy-3-iodophenylpyruvic acid
alt_id: CHEBI:1561
alt_id: CHEBI:20088
def: "A phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." []
synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "C9H7IO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1ccc(O)c(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAHFUWPMGXLON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_acid_of CHEBI:52989

[Term]
id: CHEBI:27981
name: 3,5-dinitro-4-hydroxyphenylpyruvic acid
alt_id: CHEBI:1407
alt_id: CHEBI:19910
def: "A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group." []
synonym: "3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropionic acid" RELATED [ChEBI:]
synonym: "C9H6N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIXYOVZVCBPJAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:33853
is_a: CHEBI:35716

[Term]
id: CHEBI:18184
name: 3,5,3'-triiodothyropyruvic acid
alt_id: CHEBI:19895
alt_id: CHEBI:1392
alt_id: CHEBI:11703
alt_id: CHEBI:1393
def: "An organoiodine compound that has formula C15H9I3O5." []
synonym: "3,5,3'-Triiodophenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" RELATED [KEGG COMPOUND:]
synonym: "3,5,3'-Triiodothyropyruvate" RELATED [KEGG COMPOUND:]
synonym: "C15H9I3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZLGNJCPGBOQIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_acid_of CHEBI:58403

[Term]
id: CHEBI:30851
name: keto-phenylpyruvic acid
alt_id: CHEBI:45005
alt_id: CHEBI:26009
alt_id: CHEBI:8105
def: "An oxo carboxylic acid that has formula C9H8O3." []
synonym: "alpha-oxo-benzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "beta-phenylpyruvic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylbrenztraubensaeure" RELATED [ChEBI:]
synonym: "3-PHENYLPYRUVIC ACID" RELATED [PDBeChem:]
synonym: "Phenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenylpyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "keto-Phenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-Phenyl-2-oxopropanoate" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18005
is_a: CHEBI:25754

[Term]
id: CHEBI:8934
name: (4-bromophenylsulfanyl)pyruvic acid
def: "A 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position." []
synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-bromophenyl)mercaptopyruvic acid" RELATED [ChEBI:]
synonym: "C9H7BrO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJDFZNIKGFGPCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17468
is_a: CHEBI:35910
is_a: CHEBI:35683
is_a: CHEBI:37141

[Term]
id: CHEBI:17406
name: 3-(imidazol-5-yl)pyruvic acid
alt_id: CHEBI:14433
alt_id: CHEBI:24771
alt_id: CHEBI:11737
alt_id: CHEBI:5871
def: "An imidazolyl carboxylic acid that has formula C6H6N2O3." []
synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Imidazol-5-yl-pyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-(Imidazol-5-yl)pyruvate" RELATED [KEGG COMPOUND:]
synonym: "Imidazole pyruvate" RELATED [KEGG COMPOUND:]
synonym: "Imidazole pyruvic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cnc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38307
relationship: is_conjugate_acid_of CHEBI:58133

[Term]
id: CHEBI:27501
name: 3-(imidazol-1-yl)pyruvic acid
alt_id: CHEBI:20085
alt_id: CHEBI:1557
is_a: CHEBI:38307

[Term]
id: CHEBI:1447
name: 3-acylpyruvic acid
synonym: "C4H3O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:57278

[Term]
id: CHEBI:52989
name: 4-hydroxy-3-iodophenylpyruvate
def: "A phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." []
synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6IO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAHFUWPMGXLON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_base_of CHEBI:28039

[Term]
id: CHEBI:55521
name: 3-fluoropyruvic acid
def: "A pyruvic acid derivative having a 3-fluoro substituent." []
synonym: "3-Fluoropyruvate" RELATED [ChemIDplus:]
synonym: "Fluoropyruvic acid" RELATED [ChemIDplus:]
synonym: "3-fluoro-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Fluoro-2-oxopropanoic acid" RELATED [ChemIDplus:]
synonym: "C3H3FO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXABZTLXNODUTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:37143
relationship: is_conjugate_acid_of CHEBI:55522

[Term]
id: CHEBI:59013
name: 3-(imidazol-4-yl)pyruvic acid
def: "A pyruvic acid having a 1H-imidazol-4-yl substituent at the 3-position." []
synonym: "3-(1H-imidazol-4-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
is_a: CHEBI:24780

[Term]
id: CHEBI:59354
name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid
def: "A pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry." []
synonym: "4-(2-Hydroxyphenyl)-2-oxo-3-butenoic acid" RELATED [ChemIDplus:]
synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybenzalpyruvate" RELATED [ChemIDplus:]
synonym: "ortho-Hydroxybenzalpyruvate" RELATED [ChemIDplus:]
synonym: "C10H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:59353

[Term]
id: CHEBI:19603
name: 2-hydroxy-3-methylbenzylidenepyruvic acid
def: "An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position." []
synonym: "2-hydroxy-3-methyl benzalpyruvic acid" RELATED [ChEBI:]
synonym: "(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(\\C=C\\C(=O)C(O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWONKORAGIKGGD-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910

[Term]
id: CHEBI:33404
name: 3-hydroxypropionic acid
alt_id: CHEBI:40000
alt_id: CHEBI:1553
alt_id: CHEBI:20071
def: "A 3-hydroxy monocarboxylic acid having propionic acid as the monocarboxylic acid component." []
synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxypropionic acid" RELATED [ChemIDplus:]
synonym: "3-HYDROXY-PROPANOIC ACID" RELATED [PDBeChem:]
synonym: "Hydracrylic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:16510

[Term]
id: CHEBI:49073
name: beta-propiolactone
def: "A propan-3-olide that has formula C3H4O2." []
synonym: "beta-propiolactone" EXACT [NIST Chemistry WebBook:]
synonym: "oxetan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "propiolactona" RELATED INN [ChemIDplus:]
synonym: "beta-Propiolakton" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxypropionic acid beta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "beta-lactone hydracrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-propanoic acid lactone" RELATED [NIST Chemistry WebBook:]
synonym: "betaprone" RELATED [ChEBI:]
synonym: "hydracrylic acid beta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxetanone" RELATED [ChemIDplus:]
synonym: "3-propanolide" RELATED [ChemIDplus:]
synonym: "1,3-propiolactone" RELATED [ChemIDplus:]
synonym: "propanolide" RELATED [ChemIDplus:]
synonym: "propiolactone" RELATED INN [ChemIDplus:]
synonym: "beta-propionolactone" RELATED [NIST Chemistry WebBook:]
synonym: "propiolactonum" RELATED INN [ChemIDplus:]
synonym: "betapron" RELATED [ChEBI:]
synonym: "C3H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49074
relationship: has_parent_hydride CHEBI:30965

[Term]
id: CHEBI:28358
name: lactic acid
alt_id: CHEBI:24998
alt_id: CHEBI:6351
def: "A 2-hydroxy monocarboxylic acid that has formula C3H6O3." []
synonym: "2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Milchsaeure" RELATED [ChEBI:]
synonym: "alpha-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Lactic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:24996
is_a: CHEBI:49302

[Term]
id: CHEBI:27487
name: 3-(imidazol-5-yl)lactic acid
alt_id: CHEBI:5873
alt_id: CHEBI:1119
alt_id: CHEBI:24774
def: "A 2-hydroxy monocarboxylic acid that has formula C6H8N2O3." []
synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxy-1H-imidazolepropanoic acid" RELATED [ChemIDplus:]
synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:]
synonym: "Imidazole lactic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-3-[4-imidazolyl]-propanoate" RELATED [KEGG COMPOUND:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:24773

[Term]
id: CHEBI:16373
name: (S)-3-(imidazol-5-yl)lactic acid
alt_id: CHEBI:11042
alt_id: CHEBI:389
alt_id: CHEBI:18744
def: "A 3-(imidazol-5-yl)lactic acid that has formula C6H8N2O3." []
synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-(imidazol-5-yl)lactic acid" EXACT [UniProt:]
synonym: "(S)-3-(Imidazol-5-yl)lactate" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-(imidazol-5-yl)lactate" RELATED [ChEBI:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27487
relationship: is_conjugate_acid_of CHEBI:57752

[Term]
id: CHEBI:17807
name: 3-(3,4-dihydroxyphenyl)lactic acid
alt_id: CHEBI:1423
alt_id: CHEBI:11720
alt_id: CHEBI:19925
def: "A 2-hydroxy monocarboxylic acid that has formula C9H10O5." []
synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-Dihydroxyphenyl)lactate" RELATED [KEGG COMPOUND:]
synonym: "C9H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58279
is_a: CHEBI:49302

[Term]
id: CHEBI:16122
name: 3-(4-hydroxy-3,5-diiodophenyl)lactic acid
alt_id: CHEBI:11722
alt_id: CHEBI:1426
alt_id: CHEBI:19927
def: "An organoiodine compound that has formula C9H8I2O4." []
synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,5-diiodo-4-hydroxyphenyl)lactic acid" RELATED [UniProt:]
synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)lactate" RELATED [KEGG COMPOUND:]
synonym: "C9H8I2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142
relationship: is_conjugate_acid_of CHEBI:57647

[Term]
id: CHEBI:17385
name: 3-(4-hydroxyphenyl)lactic acid
alt_id: CHEBI:1430
alt_id: CHEBI:19600
def: "A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." []
synonym: "beta-(4-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:]
synonym: "beta-(p-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenyllactic acid" RELATED [ChemIDplus:]
synonym: "p-Hydroxyphenyl lactic acid" RELATED [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36659
is_a: CHEBI:52618
is_a: CHEBI:33853

[Term]
id: CHEBI:16003
name: (R)-3-(4-hydroxyphenyl)lactic acid
alt_id: CHEBI:18660
alt_id: CHEBI:319
def: "A 3-(4-hydroxyphenyl)lactic acid that has formula C9H10O4." []
synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17385
relationship: is_conjugate_acid_of CHEBI:10980

[Term]
id: CHEBI:25998
name: 3-phenyllactic acid
def: "A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group." []
synonym: "2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-phenyllactic acid" RELATED [ChEBI:]
synonym: "DL-beta-phenyllactic acid" RELATED [ChemIDplus:]
synonym: "DL-3-phenyllactic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-3-phenylpropionic acid" RELATED [ChEBI:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:8100
is_a: CHEBI:49302

[Term]
id: CHEBI:43065
name: (S)-3-phenyllactic acid
alt_id: CHEBI:43061
alt_id: CHEBI:21211
def: "A 3-phenyllactic acid that has formula C9H10O3." []
synonym: "ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "L-beta-phenyllactic acid" RELATED [ChemIDplus:]
synonym: "L-(-)-3-phenyllactic acid" RELATED [ChemIDplus:]
synonym: "L-3-phenyllactic acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32979
is_a: CHEBI:17375
is_a: CHEBI:25998

[Term]
id: CHEBI:32978
name: (R)-3-phenyllactic acid
def: "A 3-phenyllactic acid that has (R)-configuration at the 2 position." []
synonym: "(2R)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-3-phenyllactic acid" RELATED [ChEBI:]
synonym: "(R)-Phenyllactate" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25998
relationship: is_conjugate_acid_of CHEBI:11009
is_a: CHEBI:17893

[Term]
id: CHEBI:36665
name: 3-(6-hydroxyindol-3-yl)lactic acid
def: "2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position." []
synonym: "3-(6-hydroxyindol-3-yl)lactic acid" EXACT [ChEBI:]
synonym: "6-hydroxyindolelactic acid" RELATED [ChEBI:]
synonym: "6-hydroxyindole-3-lactic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVXYTCLWWRPFPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27524
is_a: CHEBI:49302

[Term]
id: CHEBI:42111
name: (R)-lactic acid
alt_id: CHEBI:43701
alt_id: CHEBI:42105
alt_id: CHEBI:341
def: "A lactic acid that has formula C3H6O3." []
synonym: "LACTIC ACID" RELATED [PDBeChem:]
synonym: "D-Milchsaeure" RELATED [ChEBI:]
synonym: "D-lactic acid" RELATED [ChemIDplus:]
synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus:]
synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-lactic acid" RELATED [ChemIDplus:]
synonym: "D-Lactic acid" RELATED [KEGG COMPOUND:]
synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:16004

[Term]
id: CHEBI:422
name: (S)-lactic acid
def: "A lactic acid that has formula C3H6O3." []
synonym: "L-Lactic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-(+)-lactic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus:]
synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "L-Milchsaeure" RELATED [ChEBI:]
synonym: "(S)-(+)-lactic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-lactic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:16651

[Term]
id: CHEBI:15529
name: lactoyl-CoA
alt_id: CHEBI:14499
alt_id: CHEBI:6356
alt_id: CHEBI:25008
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid." []
synonym: "2-hydroxypropanoyl CoA" RELATED [ChEBI:]
synonym: "alpha-hydroxypropionyl coenzyme A" RELATED [ChEBI:]
synonym: "S-(2-hydroxypropanoyl)coenzyme A" RELATED [ChEBI:]
synonym: "2-hydroxypropanoyl coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxypropanoyl CoA" RELATED [ChEBI:]
synonym: "alpha-hydroxypropanoyl coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxypropionyl CoA" RELATED [ChEBI:]
synonym: "2-hydroxypropionyl CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lactoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIWKEBOLLIEAIL-FBMOWMAESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57382
is_a: CHEBI:62618

[Term]
id: CHEBI:16992
name: 2-hydroxy-3-oxopropanoic acid
alt_id: CHEBI:11583
alt_id: CHEBI:1123
alt_id: CHEBI:19605
alt_id: CHEBI:15194
def: "A 3-oxo monocarboxylic acid that has formula C3H4O4." []
synonym: "2-hydroxy-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxopropanoate" RELATED [KEGG COMPOUND:]
synonym: "Tartronate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "C3H4O4" RELATED FORMULA [ChEBI:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:57978

[Term]
id: CHEBI:16256
name: 2-methyl-3-oxopropanoic acid
alt_id: CHEBI:1193
alt_id: CHEBI:11609
alt_id: CHEBI:11610
alt_id: CHEBI:19682
def: "The 2-methyl-3-oxo derivative of propanoic acid." []
synonym: "2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyl-3-oxopropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-Oxo-2-methylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:]
synonym: "3-oxo-2-methylpropanoate" RELATED [ChEBI:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:57700

[Term]
id: CHEBI:19287
name: 2,2-bis(4-hydroxyphenyl)propanoic acid
def: "A bisphenol that has formula C15H14O4." []
synonym: "2,2-bis(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-bis(4-Hydroxyphenyl)-propanoic acid" RELATED [UM-BBD:]
synonym: "C15H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWXSOBSAHZIXED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22901

[Term]
id: CHEBI:18136
name: 3-(2,3-dihydroxyphenyl)propanoic acid
alt_id: CHEBI:1419
alt_id: CHEBI:11718
alt_id: CHEBI:19919
def: "A propanoic acid derivative carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline." []
synonym: "3-(2,3-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihyrroxybenzenepropanoic acid" RELATED [ChEBI:]
synonym: "2,3-Dhppa" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxy-beta-phenylpropionic acid" RELATED [ChEBI:]
synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChEBI:]
synonym: "2,3-Dihydroxyphenylpropionic acid" RELATED [ChemIDplus:]
synonym: "2,3-DHP" RELATED [ChEBI:]
synonym: "hydrocaffeic acid" RELATED [ChEBI:]
synonym: "3-(2,3-dihydroxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZDSXQJWBGMRLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:46951
is_a: CHEBI:25384

[Term]
id: CHEBI:16104
name: 3-(2-hydroxyphenyl)propanoic acid
alt_id: CHEBI:19921
alt_id: CHEBI:19922
alt_id: CHEBI:1422
def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group." []
synonym: "o-Hydroxyphenylpropionic acid" RELATED [ChemIDplus:]
synonym: "melilotic acid" RELATED [ChEBI:]
synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxybenzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "3-(o-hydroxyphenyl) propionic acid" RELATED [MetaCyc:]
synonym: "3-(2-hydroxyphenyl)propionic acid" RELATED [MetaCyc:]
synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:46957
is_a: CHEBI:33853
is_a: CHEBI:25384

[Term]
id: CHEBI:32980
name: phloretic acid
alt_id: CHEBI:19934
alt_id: CHEBI:8110
alt_id: CHEBI:43113
def: "A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position." []
synonym: "4-Hydroxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phloretic acid" EXACT [KEGG COMPOUND:]
synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:]
synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:16331

[Term]
id: CHEBI:28631
name: 3-phenylpropionic acid
alt_id: CHEBI:26005
alt_id: CHEBI:8103
alt_id: CHEBI:43112
alt_id: CHEBI:26002
def: "A benzene that has formula C9H10O2." []
synonym: "beta-phenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "benzenepropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-Phenylpropionsaeure" RELATED [ChEBI:]
synonym: "dihydrocinnamic acid" RELATED [NIST Chemistry WebBook:]
synonym: "benzylacetic acid" RELATED [ChemIDplus:]
synonym: "3PP" RELATED [DrugBank:]
synonym: "3-phenylpropionic acid" EXACT [ChemIDplus:]
synonym: "Hydrozimtsaeure" RELATED [ChEBI:]
synonym: "benzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Phenyl-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Phenylpropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenylpropanoate" RELATED [KEGG COMPOUND:]
synonym: "HYDROCINNAMIC ACID" RELATED [PDBeChem:]
synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:51057
is_a: CHEBI:22712

[Term]
id: CHEBI:48400
name: 3-(3,4-dihydroxyphenyl)propanoic acid
def: "A monocarboxylic acid that has formula C9H10O4." []
synonym: "dihydrocaffeic acid" RELATED [ChemIDplus:]
synonym: "3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxybenzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxyphenylpropionic acid" RELATED [ChemIDplus:]
synonym: "hydrocaffeic acid" RELATED [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58744

[Term]
id: CHEBI:50791
name: 3-phenylpropionate ester
synonym: "3-phenylpropionate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:19929
name: 3-hydroxy-3-phenylpropionic acid
def: "A monocarboxylic acid that has formula C9H10O3." []
synonym: "3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51058
name: (S)-3-hydroxy-3-phenylpropionic acid
def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." []
synonym: "(3S)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19929

[Term]
id: CHEBI:51059
name: (R)-3-hydroxy-3-phenylpropionic acid
def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." []
synonym: "(3R)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19929

[Term]
id: CHEBI:5130
name: flurbiprofen
def: "A fluorobiphenyl that has formula C15H13FO2." []
synonym: "3-fluoro-4-phenylhydratropic acid" RELATED [ChemIDplus:]
synonym: "Ansaid" RELATED [ChemIDplus:]
synonym: "2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:]
synonym: "Flurbiprofen" EXACT [KEGG DRUG:]
synonym: "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:]
synonym: "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:]
synonym: "2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13FO2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17097
is_a: CHEBI:38679

[Term]
id: CHEBI:42446
name: (S)-flurbiprofen
alt_id: CHEBI:42439
alt_id: CHEBI:38664
def: "A flurbiprofen that has formula C15H13FO2." []
synonym: "FLURBIPROFEN" RELATED [PDBeChem:]
synonym: "(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:]
synonym: "(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "esflurbiprofen" RELATED [ChemIDplus:]
synonym: "(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:]
synonym: "C15H13FO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5130

[Term]
id: CHEBI:38666
name: (R)-flurbiprofen
def: "A flurbiprofen that has formula C15H13FO2." []
synonym: "Tarenflurbil" RELATED [ChemIDplus:]
synonym: "(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChemIDplus:]
synonym: "Flurizan" RELATED [ChemIDplus:]
synonym: "(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:]
synonym: "(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:]
synonym: "C15H13FO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5130

[Term]
id: CHEBI:15968
name: 3-guanidinopropanoic acid
alt_id: CHEBI:20026
alt_id: CHEBI:1507
alt_id: CHEBI:11797
def: "A guanidine compound bearing an N-(2-carboxyethyl) substituent." []
synonym: "N-[amino(imino)methyl]-beta-alanine" RELATED [ChEBI:]
synonym: "3-carbamimidamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Guanidinopropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-guanidinopropanoic acid" EXACT [UniProt:]
synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:16348
name: 3-nitropropanoic acid
alt_id: CHEBI:11864
alt_id: CHEBI:1611
alt_id: CHEBI:22852
alt_id: CHEBI:39918
alt_id: CHEBI:10434
alt_id: CHEBI:20145
def: "The 3-nitro derivative of propanoic acid." []
synonym: "3-nitropropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitropropionic acid" RELATED [ChemIDplus:]
synonym: "3-nitropropanoic acid" EXACT [UniProt:]
synonym: "Bovinocidin" RELATED [ChemIDplus:]
synonym: "3-Nitropropionic acid" RELATED [KEGG COMPOUND:]
synonym: "3-NITROPROPANOIC ACID" EXACT [PDBeChem:]
synonym: "beta-Nitropropionic acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Nitropropanoic acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Nitropropanoate" RELATED [KEGG COMPOUND:]
synonym: "C3H5NO4" RELATED FORMULA [ChEBI:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59899
is_a: CHEBI:35716

[Term]
id: CHEBI:16775
name: 3-aci-nitropropanoic acid
alt_id: CHEBI:19955
alt_id: CHEBI:1673
alt_id: CHEBI:11751
def: "A 3-nitropropanoic acid that has formula C3H5NO4." []
synonym: "3-(hydroxynitrorylidene)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[hydroxy(oxido)imino]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aci-Nitropropanoate" RELATED [KEGG COMPOUND:]
synonym: "3-aci-Nitoropropionic acid" RELATED [KEGG COMPOUND:]
synonym: "3-aci-nitropropanoic acid" EXACT [UniProt:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C=[N+](/O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCSLGQYKPBZRHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16348
relationship: is_conjugate_acid_of CHEBI:57892

[Term]
id: CHEBI:36532
name: 2,3-dihydroxy-2-methylpropanoic acid
def: "A dihydroxy monocarboxylic acid that has formula C4H8O4." []
synonym: "Propanoic acid, 2,3-dihydroxy-2-methyl-" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxy-2-methylpropionic acid" RELATED [ChEBI:]
synonym: "2,3-dihydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-dihydroxyisobutyric acid" RELATED [ChEBI:]
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGADNPLBVRLJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:19315

[Term]
id: CHEBI:15539
name: propionyl-CoA
alt_id: CHEBI:26295
alt_id: CHEBI:8479
alt_id: CHEBI:14904
alt_id: CHEBI:14907
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid." []
synonym: "S-Propionyl-coenzym-A" RELATED [ChEBI:]
synonym: "S-propanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "S-Propionylcoenzyme A" RELATED [ChemIDplus:]
synonym: "propanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-propanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "Propanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Propionyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "Propionyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAQREVBBADEHPA-IEXPHMLFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57392
is_a: CHEBI:17984

[Term]
id: CHEBI:15482
name: 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA
alt_id: CHEBI:20039
alt_id: CHEBI:1520
alt_id: CHEBI:11809
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [UniProt:]
synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSLKARMQBYYEDQ-SOHGBHMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:17068
name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
alt_id: CHEBI:11996
alt_id: CHEBI:1844
alt_id: CHEBI:20381
def: "A 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDNPOBCYTJKZSD-XWQDBIPASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58004
is_a: CHEBI:20081

[Term]
id: CHEBI:18064
name: 3-hydroxyisobutyric acid
alt_id: CHEBI:1516
def: "A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine." []
synonym: "3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIBA" RELATED [ChEBI:]
synonym: "3-Hydroxyisobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:11805

[Term]
id: CHEBI:37373
name: (S)-3-hydroxyisobutyric acid
def: "A 3-hydroxyisobutyric acid that has formula C4H8O3." []
synonym: "(S)-3-hydroxy-2-methylpropionic acid" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-2-methylpropanoic acid" RELATED [ChEBI:]
synonym: "(2S)-3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18064
relationship: is_conjugate_acid_of CHEBI:62638

[Term]
id: CHEBI:43669
name: 3-\{(2Z)-2-\{[3-(2-carboxyethyl)-5-\{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl\}-4-methyl-1H-pyrrol-2-yl]methylene\}-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-3-yl\}propanoic acid
is_a: CHEBI:26455

[Term]
id: CHEBI:45288
name: (S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid
is_a: CHEBI:46808
is_a: CHEBI:35356

[Term]
id: CHEBI:36243
name: propanoate ester
synonym: "propanoate ester" EXACT [ChEBI:]
synonym: "propanoate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:16794
name: scopolamine
alt_id: CHEBI:9056
alt_id: CHEBI:26610
alt_id: CHEBI:15066
def: "A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol." []
synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:]
synonym: "(-)-scopolamine" RELATED [ChemIDplus:]
synonym: "scopine (-)-tropate" RELATED [ChemIDplus:]
synonym: "Transderm-Scop" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "6,7-Epoxytropine tropate" RELATED [ChemIDplus:]
synonym: "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate" RELATED [ChemIDplus:]
synonym: "Hyoscine" RELATED [ChemIDplus:]
synonym: "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester" RELATED [ChemIDplus:]
synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-hyoscine" RELATED [ChemIDplus:]
synonym: "scopolamine" RELATED INN [KEGG DRUG:]
synonym: "Scopolamine" EXACT [KEGG COMPOUND:]
synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36243
is_a: CHEBI:32955
relationship: is_conjugate_base_of CHEBI:61269
is_a: CHEBI:37332

[Term]
id: CHEBI:8497
name: propoxyphene
def: "A propanoate ester that has formula C22H29NO2." []
synonym: "1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H29NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)OC(Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-ZZWBGTBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:36243

[Term]
id: CHEBI:51173
name: dextropropoxyphene
def: "A propoxyphene that has formula C22H29NO2." []
synonym: "Dextroproxifeno" RELATED [ChemIDplus:]
synonym: "d-Propoxyphene" RELATED [ChemIDplus:]
synonym: "dextropropoxifeno" RELATED INN [WHO MedNet:]
synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dextropropoxyphen" RELATED [ChemIDplus:]
synonym: "dextropropoxyphene" RELATED INN [WHO MedNet:]
synonym: "(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:]
synonym: "Destropropossifene" RELATED [ChemIDplus:]
synonym: "alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat" RELATED [ChemIDplus:]
synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane" RELATED [ChemIDplus:]
synonym: "dextropropoxyphene" RELATED INN [ChemIDplus:]
synonym: "dextropropoxyphenum" RELATED INN [WHO MedNet:]
synonym: "(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane" RELATED [ChemIDplus:]
synonym: "4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane" RELATED [ChemIDplus:]
synonym: "alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester" RELATED [ChemIDplus:]
synonym: "C22H29NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-GCJKJVERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8497

[Term]
id: CHEBI:51179
name: dextropropoxyphene napsylate
def: "A hydrate that has formula C32H39NO6S." []
synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propoxyphene 2-naphthalenesulfonate, d-, monohydrate" RELATED [ChemIDplus:]
synonym: "d-Propoxyphene napsylate hydrate" RELATED [ChemIDplus:]
synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-propionoxybutanenaphthalene-2-sulphonate hydrate" RELATED [ChemIDplus:]
synonym: "Propoxyphene napsylate, d-, monohydrate" RELATED [ChemIDplus:]
synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:]
synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBKONKCASNNUQD-VGHSCWAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:51174
name: levopropoxyphene
def: "A propoxyphene that has formula C22H29NO2." []
synonym: "(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:]
synonym: "l-Propoxyphene" RELATED [ChemIDplus:]
synonym: "(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane" RELATED [ChemIDplus:]
synonym: "levopropoxyphenum" RELATED INN [WHO MedNet:]
synonym: "(-)-Propoxyphene" RELATED [ChemIDplus:]
synonym: "levopropoxyphene" RELATED INN [WHO MedNet:]
synonym: "levopropoxyphene" RELATED INN [WHO MedNet:]
synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Levopropossifene" RELATED [ChemIDplus:]
synonym: "levopropoxifeno" RELATED INN [WHO MedNet:]
synonym: "C22H29NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-XMSQKQJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8497

[Term]
id: CHEBI:51176
name: levopropoxyphene napsylate
def: "A hydrate that has formula C32H39NO6S." []
synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Levopropoxyphene napsylate hydrate" RELATED [ChemIDplus:]
synonym: "Levopropoxyphene 2-naphthalenesulfonate hydrate" RELATED [ChemIDplus:]
synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:]
synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBKONKCASNNUQD-VMJMSTHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:47555
name: 3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene\}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
is_a: CHEBI:36683
is_a: CHEBI:24129
is_a: CHEBI:48891

[Term]
id: CHEBI:5855
name: ibuprofen
def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group." []
synonym: "Motrin" RELATED [ChemIDplus:]
synonym: "Nurofen" RELATED BRAND_NAME [DrugBank:]
synonym: "Femadon" RELATED BRAND_NAME [DrugBank:]
synonym: "Dolgin" RELATED BRAND_NAME [DrugBank:]
synonym: "Adran" RELATED BRAND_NAME [DrugBank:]
synonym: "Tabalon" RELATED BRAND_NAME [DrugBank:]
synonym: "Medipren" RELATED BRAND_NAME [DrugBank:]
synonym: "2-(4-isobutylphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Mynosedin" RELATED BRAND_NAME [DrugBank:]
synonym: "Motrin" RELATED BRAND_NAME [DrugBank:]
synonym: "Nobfen" RELATED BRAND_NAME [DrugBank:]
synonym: "Butylenin" RELATED BRAND_NAME [DrugBank:]
synonym: "Roidenin" RELATED BRAND_NAME [DrugBank:]
synonym: "Nobgen" RELATED BRAND_NAME [DrugBank:]
synonym: "Nuprin" RELATED BRAND_NAME [DrugBank:]
synonym: "Brufen" RELATED BRAND_NAME [DrugBank:]
synonym: "Rufen" RELATED BRAND_NAME [DrugBank:]
synonym: "4-isobutylhydratropic acid" RELATED [ChemIDplus:]
synonym: "(+-)-ibuprofen" RELATED [ChemIDplus:]
synonym: "Seclodin" RELATED BRAND_NAME [DrugBank:]
synonym: "Apsifen" RELATED BRAND_NAME [DrugBank:]
synonym: "Brufort" RELATED BRAND_NAME [DrugBank:]
synonym: "Dolgirid" RELATED BRAND_NAME [DrugBank:]
synonym: "Dolgit" RELATED BRAND_NAME [DrugBank:]
synonym: "Haltran" RELATED BRAND_NAME [DrugBank:]
synonym: "Anflagen" RELATED BRAND_NAME [DrugBank:]
synonym: "Inabrin" RELATED BRAND_NAME [DrugBank:]
synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" RELATED [ChemIDplus:]
synonym: "alpha-(p-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Ebufac" RELATED BRAND_NAME [DrugBank:]
synonym: "Ibuprocin" RELATED BRAND_NAME [DrugBank:]
synonym: "Bluton" RELATED BRAND_NAME [DrugBank:]
synonym: "Pediaprofen" RELATED BRAND_NAME [DrugBank:]
synonym: "Ibutid" RELATED BRAND_NAME [DrugBank:]
synonym: "(+-)-p-isobutylhydratropic acid" RELATED [ChemIDplus:]
synonym: "(RS)-ibuprofen" RELATED [ChemIDplus:]
synonym: "Lebrufen" RELATED BRAND_NAME [DrugBank:]
synonym: "Amibufen" RELATED BRAND_NAME [DrugBank:]
synonym: "Buburone" RELATED BRAND_NAME [DrugBank:]
synonym: "Suspren" RELATED BRAND_NAME [DrugBank:]
synonym: "Ibuprofen" EXACT [KEGG COMPOUND:]
synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "alpha-(4-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Epobron" RELATED BRAND_NAME [DrugBank:]
synonym: "Inoven" RELATED BRAND_NAME [DrugBank:]
synonym: "Ibu-Attritin" RELATED BRAND_NAME [DrugBank:]
synonym: "Ibumetin" RELATED BRAND_NAME [DrugBank:]
synonym: "Lamidon" RELATED BRAND_NAME [DrugBank:]
synonym: "Trendar" RELATED BRAND_NAME [DrugBank:]
synonym: "Urem" RELATED BRAND_NAME [DrugBank:]
synonym: "Advil" RELATED BRAND_NAME [DrugBank:]
synonym: "Liptan" RELATED BRAND_NAME [DrugBank:]
synonym: "Anco" RELATED BRAND_NAME [DrugBank:]
synonym: "Dolo-Dolgit" RELATED BRAND_NAME [DrugBank:]
synonym: "C13H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cc1ccc(cc1)C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:43415
name: dexibuprofen
alt_id: CHEBI:35706
alt_id: CHEBI:43412
def: "An ibuprofen that has formula C13H18O2." []
synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:]
synonym: "(+)-(S)-p-isobutylhydratropic acid" RELATED [ChemIDplus:]
synonym: "d-ibuproten" RELATED [ChemIDplus:]
synonym: "Dexibuprofen" EXACT [ChemIDplus:]
synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "IBUPROFEN" RELATED [PDBeChem:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5855

[Term]
id: CHEBI:47835
name: levibuprofen
def: "An ibuprofen that has formula C13H18O2." []
synonym: "(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:]
synonym: "(-)-ibuprofen" RELATED [ChemIDplus:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5855

[Term]
id: CHEBI:39700
name: (2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid
is_a: CHEBI:46731
is_a: CHEBI:38338
is_a: CHEBI:35622

[Term]
id: CHEBI:41995
name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid
is_a: CHEBI:24628

[Term]
id: CHEBI:39758
name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-\{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl\}(hydroxy)phosphoryl]propanoic acid
is_a: CHEBI:48864
is_a: CHEBI:35358

[Term]
id: CHEBI:16333
name: 2-arylpropionic acid
alt_id: CHEBI:1025
alt_id: CHEBI:11529
def: "A class of carboxylic acids of general formula RCHCH3C(=O)OH where R represents an aryl group." []
synonym: "2-arylpropanoic acid" RELATED [ChEBI:]
synonym: "2-arylpropionic acids" RELATED [ChEBI:]
synonym: "2-Arylpropionate" RELATED [KEGG COMPOUND:]
synonym: "2-arylpropionic acid" EXACT [UniProt:]
synonym: "C3H5O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:57738

[Term]
id: CHEBI:48526
name: hydratropic acid
def: "A 2-arylpropionic acid that has formula C9H10O2." []
synonym: "2-phenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-hydratropic acid" RELATED [ChEBI:]
synonym: "alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-methylphenylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Hydratropasaeure" RELATED [ChEBI:]
synonym: "(+-)-Hydratropasaeure" RELATED [ChEBI:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16333

[Term]
id: CHEBI:43035
name: (R)-hydratropic acid
def: "A hydratropic acid that has formula C9H10O2." []
synonym: "R-2-PHENYL-PROPRIONIC ACID" RELATED [PDBeChem:]
synonym: "(2R)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-phenylpropanoic acid" RELATED [ChEBI:]
synonym: "(-)-hydratropic acid" RELATED [ChEBI:]
synonym: "(-)-Hydratropasaeure" RELATED [ChEBI:]
synonym: "(R)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48526

[Term]
id: CHEBI:48521
name: ximoprofen
def: "A ring assembly that has formula C15H19NO3." []
synonym: "ximoprofenum" RELATED INN [ChemIDplus:]
synonym: "2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure" RELATED [ChemIDplus:]
synonym: "p-(3-oxocyclohexyl)hydratropic acid oxime" RELATED [ChemIDplus:]
synonym: "ximoprofen" RELATED INN [ChemIDplus:]
synonym: "ximoprofene" RELATED INN [ChemIDplus:]
synonym: "4-(3-Hydroxyiminocyclohexyl)hydratropasaeure" RELATED [ChemIDplus:]
synonym: "4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "2-{4-[3-(hydroxyimino)cyclohexyl]phenyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H19NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQPPOXSMSDPZKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820

[Term]
id: CHEBI:48527
name: (S)-hydratropic acid
def: "A hydratropic acid that has formula C9H10O2." []
synonym: "(2S)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-phenylpropanoic acid" RELATED [ChEBI:]
synonym: "(+)-Hydratropasaeure" RELATED [ChEBI:]
synonym: "(S)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-hydratropic acid" RELATED [ChEBI:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48526

[Term]
id: CHEBI:1427
name: 3-(3-hydroxyphenyl)propanoic acid
def: "A monocarboxylic acid that has formula C9H10O3." []
synonym: "3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Dihydro-3-coumaric acid" RELATED [KEGG COMPOUND:]
synonym: "3-(3-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "beta-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3-Hydroxy-phenyl)-propanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57277
is_a: CHEBI:25384

[Term]
id: CHEBI:8478
name: propanoyl phosphate
def: "The phosphate ester of propanoic acid." []
synonym: "Propionyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "Propanoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "propanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMNMEQSRDWIBFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:58933

[Term]
id: CHEBI:55528
name: (R)-indole-3-lactic acid
def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position." []
synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55529

[Term]
id: CHEBI:55530
name: (R)-3-(5-benzyloxyindol-3-yl)lactic acid
def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position." []
synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17NO4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUWWQOPSMGVQAG-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: is_conjugate_acid_of CHEBI:55531

[Term]
id: CHEBI:55532
name: (S)-3-fluorolactic acid
def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position." []
synonym: "(2S)-3-fluoro-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5FO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CF)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYIAUFVPRSSBGY-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17375
is_a: CHEBI:37143
relationship: is_conjugate_acid_of CHEBI:55533

[Term]
id: CHEBI:583580
name: 3,4,5-trimethoxydihydrocinnamic acid
def: "A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position." []
synonym: "3,4,5-Trimethoxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3',4',5'-trimethoxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "beta-(3,4,5-Trimethoxy phenyl)propionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3,4,5-trimethoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4,5-Trimethoxyphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C12H16O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CCC(O)=O)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58962

[Term]
id: CHEBI:60707
name: 3-[2-(trifluoromethyl)phenyl]propanoic acid
def: "A monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position." []
synonym: "2-(trifluoromethyl)hydrocinnamic acid" RELATED [ChEBI:]
synonym: "3-[2-(trifluoromethyl)phenyl]propionic acid" RELATED [ChEBI:]
synonym: "3-[2-(trifluoromethyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9F3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1ccccc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTDVNFDGHHHPEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:62415
name: propanoyl-AMP
alt_id: CHEBI:8490
def: "A purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid." []
synonym: "propanoyl-adenosine monophosphate" RELATED [ChEBI:]
synonym: "5'-adenylic acid propionic acid anhydride" RELATED [ChEBI:]
synonym: "5'-adenylic acid propanoic acid anhydride" RELATED [ChEBI:]
synonym: "propanoyl-AMP" EXACT [ChEBI:]
synonym: "propionyl-AMP" RELATED [ChEBI:]
synonym: "Propionyl-adenosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "5'-O-[hydroxy(propanoyloxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-[hydroxy(propionyloxy)phosphoryl]adenosine" RELATED [IUPAC:]
synonym: "Propionyladenylate" RELATED [KEGG COMPOUND:]
synonym: "C13H18N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:62371

[Term]
id: CHEBI:26666
name: short-chain fatty acid
def: "An aliphatic monocarboxylic acid with a chain length of less than C6." []
synonym: "SCFA" RELATED [ChEBI:]
synonym: "short-chain fatty acids" RELATED [ChEBI:]
synonym: "SCFAs" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:25876
name: pentadienoic acid
def: "Any 5-carbon fatty acid containing two double bonds." []
synonym: "butadiene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "butadiene-1-carboxylic acids" RELATED [ChEBI:]
synonym: "pentadienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:26666

[Term]
id: CHEBI:35964
name: penta-2,4-dienoic acid
def: "A pentadienoic acid with the double bonds at positions 2 and 4." []
synonym: "1,3-butadiene-1-carboxylic acids" RELATED [ChEBI:]
synonym: "but-1,3-diene-1-carboxylic acids" RELATED [ChEBI:]
synonym: "2,4-pentadienoic acid" RELATED [ChEBI:]
synonym: "but-1,3-diene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "penta-2,4-dienoic acids" RELATED [ChEBI:]
synonym: "1,3-butadiene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25876
relationship: is_conjugate_acid_of CHEBI:37322

[Term]
id: CHEBI:37331
name: (E)-penta-2,4-dienoic acid
def: "The (E)-isomer of penta-2,4-dienoic acid." []
synonym: "(E)-2,4-pentadienoic acid" RELATED [ChEBI:]
synonym: "(2E)-penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35964

[Term]
id: CHEBI:37316
name: (E,E)-piperic acid
def: "A benzodioxole that has formula C12H10O4." []
synonym: "(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperic acid (E,E)-form" RELATED [ChemIDplus:]
synonym: "trans,trans-piperinic acid" RELATED [ChEBI:]
synonym: "C12H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHBGITBPARBDPH-ZPUQHVIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38298

[Term]
id: CHEBI:33199
name: propynoic acid
alt_id: CHEBI:8503
alt_id: CHEBI:26303
def: "A 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond." []
synonym: "prop-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propynoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "HC#CCOOH" RELATED [NIST Chemistry WebBook:]
synonym: "Propiolsaeure" RELATED [ChEBI:]
synonym: "propinic acid" RELATED [ChEBI:]
synonym: "acetylenic acid" RELATED [ChEBI:]
synonym: "carboxyacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "Propinsaeure" RELATED [ChEBI:]
synonym: "propargylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Propiolic acid" RELATED [KEGG COMPOUND:]
synonym: "Acetylenecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H2O2" RELATED FORMULA [ChEBI:]
synonym: "C3H2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25380
is_a: CHEBI:25413
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:15364

[Term]
id: CHEBI:27208
name: unsaturated fatty acid
def: "Any fatty acid containing at least one C-C unsaturated bond." []
synonym: "unsaturated fatty acids" RELATED [LIPID MAPS:]
synonym: "unsaturated fatty acids" RELATED [ChEBI:]
synonym: "alkene acid" RELATED [ChEBI:]
synonym: "olefinic acid" RELATED [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:25413
name: monounsaturated fatty acid
def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." []
synonym: "monounsaturated fatty acids" RELATED [ChEBI:]
synonym: "MUFA" RELATED [ChEBI:]
synonym: "MUFAs" RELATED [ChEBI:]
is_a: CHEBI:27208

[Term]
id: CHEBI:60295
name: 2-octynoic acid
def: "Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings." []
synonym: "oct-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octyn-1-oic acid" RELATED [ChemIDplus:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC#CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQDKCWCMDBMLEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25413

[Term]
id: CHEBI:26208
name: polyunsaturated fatty acid
def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." []
synonym: "polyunsaturated fatty acids" RELATED [ChEBI:]
synonym: "PUFA" RELATED [ChEBI:]
synonym: "PUFAs" RELATED [ChEBI:]
is_a: CHEBI:27208

[Term]
id: CHEBI:35311
name: carotenoic acid
synonym: "carotenoic acid" EXACT [ChEBI:]
synonym: "carotenoic acids" RELATED [ChEBI:]
is_a: CHEBI:27325
is_a: CHEBI:26208

[Term]
id: CHEBI:3136
name: bixin
synonym: "COC(=O)\\C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAFGELQLHMBRHD-SLEZCNMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35311

[Term]
id: CHEBI:22355
name: allenic fatty acid
def: "Any fatty acid having two double bonds from one carbon atom to two others." []
synonym: "allenic fatty acids" RELATED [ChEBI:]
synonym: "allenic fatty acid" EXACT [ChEBI:]
synonym: "allenic FA" RELATED [ChEBI:]
synonym: "allenic FAs" RELATED [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:25681
name: omega-3 fatty acid
def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-3 position, i.e., the third bond from the methyl end of the fatty acid." []
synonym: "omega-3 fatty acid" EXACT [ChEBI:]
synonym: "omega-3 fatty acids" RELATED [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:24513
name: heptadienoic acid
is_a: CHEBI:26208

[Term]
id: CHEBI:36009
name: omega-6 fatty acid
def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." []
synonym: "omega-6 fatty acid" EXACT [ChEBI:]
synonym: "omega-6 fatty acids" RELATED [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:59549

[Term]
id: CHEBI:37211
name: dodecadienoic acid
synonym: "dodecadienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:37210
name: cis,cis-dodeca-3,6-dienoic acid
def: "A dodecadienoic acid that has formula C12H20O2." []
synonym: "(3Z,6Z)-dodeca-3,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHRHXXRXWDTFLI-HZJYTTRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37211

[Term]
id: CHEBI:37212
name: (2-trans,6-cis)-dodeca-2,6-dienoic acid
def: "A dodecadienoic acid that has formula C12H20O2." []
synonym: "(2E,6Z)-dodeca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCC\\C=C/CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFHKVLKBWQIQDY-JFEAUALZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37211

[Term]
id: CHEBI:59549
name: essential fatty acid
def: "Any member of the sub-set of polyunsaturated fatty acid for which there is an absolute dietary requirement." []
synonym: "essential fatty acids" RELATED [ChEBI:]
synonym: "essentielle Fettsaeuren" RELATED [ChEBI:]
synonym: "acides gras indispensables" RELATED [ChEBI:]
synonym: "acidos grasos esenciales" RELATED [ChEBI:]
synonym: "EFA" RELATED [ChEBI:]
synonym: "EFS" RELATED [ChEBI:]
synonym: "EFAs" RELATED [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:25380
name: acetylenic fatty acid
def: "Any fatty acid containing at least one triple bond in the carbon chain framework." []
synonym: "alkynic FA" RELATED [ChEBI:]
synonym: "acetylenic FAs" RELATED [ChEBI:]
synonym: "acetylenic FA" RELATED [ChEBI:]
synonym: "alkynic fatty acids" RELATED [ChEBI:]
synonym: "acetylenic fatty acids" RELATED [ChEBI:]
synonym: "alkynic fatty acid" RELATED [ChEBI:]
synonym: "alkynic FAs" RELATED [ChEBI:]
is_a: CHEBI:27208
is_a: CHEBI:22339

[Term]
id: CHEBI:48444
name: hexynoic acid
synonym: "hexynoic acids" RELATED [ChEBI:]
is_a: CHEBI:25380

[Term]
id: CHEBI:42050
name: 6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl\}hex-5-ynoic acid
is_a: CHEBI:48444
is_a: CHEBI:38338

[Term]
id: CHEBI:36326
name: octadecanoid
def: "Unsaturated C18 fatty acids and skeletally related compounds." []
synonym: "octadecanoids" RELATED [ChEBI:]
is_a: CHEBI:27208

[Term]
id: CHEBI:36328
name: HODE
def: "Hydroxy-octadecadienoic acids, formed in mammalian cells from the corresponding hydroperoxy compounds (HPODEs)." []
synonym: "HODEs" RELATED [ChEBI:]
is_a: CHEBI:36326

[Term]
id: CHEBI:34496
name: 9(S)-HODE
def: "A HODE that has formula C18H32O3." []
synonym: "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9S)-Hydroxyoctadecadinoiec acid" RELATED [KEGG COMPOUND:]
synonym: "(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HODE" EXACT [KEGG COMPOUND:]
synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36328

[Term]
id: CHEBI:34154
name: 13(S)-HODE
synonym: "13(S)-HODE" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13S)-Hydroxyoctadecadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36328

[Term]
id: CHEBI:36329
name: HPODE
def: "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid." []
synonym: "HPODEs" RELATED [ChEBI:]
is_a: CHEBI:36326
is_a: CHEBI:61051

[Term]
id: CHEBI:32389
name: all-cis-octadeca-6,9,12,15-tetraenoic acid
def: "An octadecanoid that has formula C18H28O2." []
synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36326

[Term]
id: CHEBI:53339
name: olefinic fatty acid
def: "Any fatty acid containing at least one C=C double bond." []
is_a: CHEBI:27208

[Term]
id: CHEBI:35688
name: benzimidazolecarboxylic acid
synonym: "benzimidazolecarboxylic acid" EXACT [ChEBI:]
synonym: "benzimidazolecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:22715

[Term]
id: CHEBI:3347
name: candesartan
def: "A benzimidazolecarboxylic acid that has formula C24H20N6O3." []
synonym: "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blopress" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPAC:]
synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPHAR:]
synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" RELATED [ChemIDplus:]
synonym: "CV-11974" RELATED [ChemIDplus:]
synonym: "C24H20N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35688
is_a: CHEBI:48420

[Term]
id: CHEBI:46117
name: 1H-benzimidazole-2-carboxylic acid
alt_id: CHEBI:46113
alt_id: CHEBI:36637
def: "A benzimidazolecarboxylic acid that has formula C8H6N2O2." []
synonym: "1H-benzimidazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHXSYTACTOMVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35688

[Term]
id: CHEBI:30751
name: formic acid
alt_id: CHEBI:24082
alt_id: CHEBI:42460
alt_id: CHEBI:5145
def: "The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects." []
synonym: "HCO2H" RELATED [ChEBI:]
synonym: "bilorin" RELATED [ChemIDplus:]
synonym: "formylic acid" RELATED [ChemIDplus:]
synonym: "formic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen carboxylic acid" RELATED [ChemIDplus:]
synonym: "Acide formique" RELATED [ChemIDplus:]
synonym: "H-COOH" RELATED [IUPAC:]
synonym: "methoic acid" RELATED [ChEBI:]
synonym: "aminic acid" RELATED [ChemIDplus:]
synonym: "HCOOH" RELATED [NIST Chemistry WebBook:]
synonym: "Ameisensaeure" RELATED [ChemIDplus:]
synonym: "FORMIC ACID" EXACT [PDBeChem:]
synonym: "Methanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Formic acid" EXACT [KEGG COMPOUND:]
synonym: "CH2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15740
is_a: CHEBI:25384

[Term]
id: CHEBI:38477
name: formamidine
def: "The smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines." []
synonym: "formamidine" EXACT [ChemIDplus:]
synonym: "formimidamide" RELATED [IUPAC:]
synonym: "HC(=NH)-NH2" RELATED [IUPAC:]
synonym: "imidoformamide" RELATED [ChEBI:]
synonym: "methanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanoic acid amidine" RELATED [ChemIDplus:]
synonym: "CH4N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359
is_a: CHEBI:51917

[Term]
id: CHEBI:38490
name: formamidine pesticide
is_a: CHEBI:39365

[Term]
id: CHEBI:38488
name: formamidine insecticide
is_a: CHEBI:38490

[Term]
id: CHEBI:34629
name: chlordimeform
def: "A formamidine acaricide that has formula C10H13ClN2." []
synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylimidoformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-(4-chloro-o-tolyl)-N,N-dimethylformamidine" RELATED [NIST Chemistry WebBook:]
synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide" RELATED [ChemIDplus:]
synonym: "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine" RELATED [KEGG COMPOUND:]
synonym: "Chlordimeform" EXACT [KEGG COMPOUND:]
synonym: "N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorphenamidine" RELATED [KEGG COMPOUND:]
synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)\\C=N\\c1ccc(Cl)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=STUSTWKEFDQFFZ-KPKJPENVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359
is_a: CHEBI:38488
is_a: CHEBI:38489

[Term]
id: CHEBI:2665
name: amitraz
def: "A formamidine insecticide that has formula C19H23N3." []
synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" RELATED [ChemIDplus:]
synonym: "Amitraz" EXACT [KEGG COMPOUND:]
synonym: "Mitac" RELATED [KEGG COMPOUND:]
synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" RELATED [ChemIDplus:]
synonym: "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=Nc1ccc(C)cc1C)N(C)C([H])=Nc1ccc(C)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXAITBQSYVNQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38488

[Term]
id: CHEBI:38489
name: formamidine acaricide
is_a: CHEBI:38490
is_a: CHEBI:39366

[Term]
id: CHEBI:38493
name: N'-(3-hydroxyphenyl)-N,N-dimethylformamidine
def: "A formamidine that has formula C9H12N2O." []
synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylmethanimidamide" RELATED [IUPAC:]
synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine" RELATED [ChEBI:]
synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide" RELATED [IUPAC:]
synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)C=Nc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKXRPBBZGFLVTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:51917

[Term]
id: CHEBI:48243
name: (aminomethylidene)amino group
synonym: "H2N-CH=N-" RELATED [IUPAC:]
synonym: "(aminomethylidene)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48375
name: methaneimidamido group
synonym: "methaneimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "formimidoylamino" RELATED [IUPAC:]
synonym: "(iminomethyl)amino" RELATED [IUPAC:]
synonym: "HN=CH-NH-" RELATED [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48090
name: carbamimidoyl group
synonym: "amino(imino)methyl" RELATED [IUPAC:]
synonym: "C-aminocarbonimidoyl" RELATED [IUPAC:]
synonym: "NH2-C(=NH)-" RELATED [IUPAC:]
synonym: "-C(=NH)-NH2" RELATED [IUPAC:]
synonym: "aminocarbonimidoyl" RELATED [IUPAC:]
synonym: "amidino" RELATED [IUPAC:]
synonym: "carbamimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N-C(=NH)-" RELATED [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:48431
name: formimidic acid
def: "A carboximidic acid that has formula CH3NO." []
synonym: "imidoformic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(O)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48378

[Term]
id: CHEBI:24084
name: formimidoyl group
synonym: "methanimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HC(=NH)-" RELATED [IUPAC:]
synonym: "formimidoyl" RELATED [IUPAC:]
synonym: "formimidoyl group" EXACT [ChEBI:]
synonym: "iminomethyl group" RELATED [ChEBI:]
synonym: "CH2N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:52343
name: formate ester
def: "An ester of formic acid." []
synonym: "formic ester" RELATED [ChEBI:]
synonym: "formyl ester" RELATED [ChEBI:]
synonym: "formates" RELATED [ChEBI:]
synonym: "formic acid esters" RELATED [ChEBI:]
synonym: "formate esters" RELATED [ChEBI:]
synonym: "formate" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:52342
name: ethyl formate
def: "A formate ester that has formula C3H6O2." []
synonym: "ethyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyle (formiate d')" RELATED [ChemIDplus:]
synonym: "Formic ether" RELATED [ChemIDplus:]
synonym: "Areginal" RELATED [ChemIDplus:]
synonym: "formiato de etilo" RELATED [ChEBI:]
synonym: "Ethylformiaat" RELATED [ChemIDplus:]
synonym: "Ethyl formic ester" RELATED [ChemIDplus:]
synonym: "Aethylformiat" RELATED [ChemIDplus:]
synonym: "Ethyl methanoate" RELATED [ChemIDplus:]
synonym: "Carboxylic acid oxaethane" RELATED [ChemIDplus:]
synonym: "Formic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "C3H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52343

[Term]
id: CHEBI:31726
name: isoamyl formate
def: "A formate ester that has formula C6H12O2." []
synonym: "Isoamyl methanoate" RELATED [ChemIDplus:]
synonym: "Isoamyl formate" EXACT [KEGG COMPOUND:]
synonym: "3-methylbutyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopentyl methanoate" RELATED [ChemIDplus:]
synonym: "Isopentyl formate" RELATED [ChemIDplus:]
synonym: "Formic acid, isopentyl ester" RELATED [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52343

[Term]
id: CHEBI:31648
name: (E)-geranyl formate
def: "A formate ester that has formula C11H18O2." []
synonym: "Geraniol formate" RELATED [ChemIDplus:]
synonym: "Geranyl methanoate" RELATED [ChemIDplus:]
synonym: "Formic acid, geraniol ester" RELATED [ChemIDplus:]
synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate" RELATED [ChemIDplus:]
synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl formate" RELATED [ChemIDplus:]
synonym: "Geranyl formate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate" RELATED [ChemIDplus:]
synonym: "C11H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQMZVFJYMPNUCT-YRNVUSSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52343

[Term]
id: CHEBI:15522
name: formyl-CoA
alt_id: CHEBI:5150
alt_id: CHEBI:49609
alt_id: CHEBI:14282
alt_id: CHEBI:24092
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid." []
synonym: "formyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C22H36N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXMOKYXNAPLNCW-GORZOVPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57376

[Term]
id: CHEBI:15366
name: acetic acid
alt_id: CHEBI:22169
alt_id: CHEBI:2387
alt_id: CHEBI:40486
def: "A simple monocarboxylic acid containing two carbons." []
synonym: "ethoic acid" RELATED [ChEBI:]
synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Essigsaeure" RELATED [ChEBI:]
synonym: "HOAc" RELATED [ChEBI:]
synonym: "CH3-COOH" RELATED [IUPAC:]
synonym: "acide acetique" RELATED [ChemIDplus:]
synonym: "MeCOOH" RELATED [ChEBI:]
synonym: "AcOH" RELATED [ChEBI:]
synonym: "MeCO2H" RELATED [ChEBI:]
synonym: "Ethylic acid" RELATED [ChemIDplus:]
synonym: "Methanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "CH3CO2H" RELATED [ChEBI:]
synonym: "Ethanoic acid" RELATED [KEGG COMPOUND:]
synonym: "Acetic acid" EXACT [KEGG COMPOUND:]
synonym: "ACETIC ACID" EXACT [PDBeChem:]
synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30089
is_a: CHEBI:25384

[Term]
id: CHEBI:22634
name: arsenoacetic acid
def: "An organoarsenic compound that has formula C4H6As2O4." []
synonym: "2,2'-(E)-diarsene-1,2-diyldiacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenoacetic acid" EXACT [ChemIDplus:]
synonym: "2,2'-(1,2-diarsenediyl)bisacetic acid" RELATED [ChemIDplus:]
synonym: "C4H6As2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\[As]=[As]\\CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYEDANBZSYIKMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:27869
name: chloroacetic acid
alt_id: CHEBI:3622
alt_id: CHEBI:23125
def: "An organochlorine compound comprising acetic acid carrying a 2-chloro substituent." []
synonym: "monochloroacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloroacetic acid" RELATED [ChEBI:]
synonym: "Acide chloroacetique" RELATED [ChemIDplus:]
synonym: "CAA" RELATED [ChEBI:]
synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acide chloracetique" RELATED [ChemIDplus:]
synonym: "Acide monochloracetique" RELATED [ChemIDplus:]
synonym: "chloracetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-chloro-acetic acid" RELATED [ChEBI:]
synonym: "Monochloressigsaeure" RELATED [ChemIDplus:]
synonym: "monochloroethanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Chloroacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Chloroethanoic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H3ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:23123

[Term]
id: CHEBI:36386
name: dichloroacetic acid
alt_id: CHEBI:49918
alt_id: CHEBI:4502
alt_id: CHEBI:23695
def: "An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position." []
synonym: "dichloracetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-dichloroacetic acid" RELATED [ChemIDplus:]
synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichloracetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Dichloressigsaeure" RELATED [ChEBI:]
synonym: "DICHLORO-ACETIC ACID" RELATED [PDBeChem:]
synonym: "Dichloroacetate" RELATED [KEGG COMPOUND:]
synonym: "C2H2Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:28240

[Term]
id: CHEBI:34688
name: dichloroacetyl chloride
def: "The acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride." []
synonym: "Dichloroethanoyl chloride" RELATED [ChemIDplus:]
synonym: "CHCl2COCl" RELATED [NIST Chemistry WebBook:]
synonym: "dichloroacetyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorure de dichloracetyle" RELATED [ChemIDplus:]
synonym: "Dichloracetyl chloride" RELATED [ChemIDplus:]
synonym: "alpha,alpha-dichloroacetyl chloride" RELATED [ChemIDplus:]
synonym: "2,2-Dichloroacetyl chloride" RELATED [ChemIDplus:]
synonym: "Dichloroacetic acid chloride" RELATED [NIST Chemistry WebBook:]
synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)C(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBCCMZVIWNDFMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:30956
name: trichloroacetic acid
alt_id: CHEBI:9684
alt_id: CHEBI:27095
def: "A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine." []
synonym: "trichloroethanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trichloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trichloressigsaeure" RELATED [ChEBI:]
synonym: "TCA" RELATED [NIST Chemistry WebBook:]
synonym: "trichloracetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C2HCl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:27455

[Term]
id: CHEBI:30749
name: 4-chlorophenylacetic acid
alt_id: CHEBI:1809
alt_id: CHEBI:20343
def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group." []
synonym: "p-chlorophenylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(4-chlorophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorobenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(p-chlorophenyl)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Chlorophenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDPKJZJVTHSESZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:16237

[Term]
id: CHEBI:23716
name: difluoroacetic acid
def: "A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines." []
synonym: "DFA" RELATED [ChEBI:]
synonym: "Difluoressigsaeure" RELATED [ChEBI:]
synonym: "difluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2F2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:23715
is_a: CHEBI:25384
is_a: CHEBI:37143

[Term]
id: CHEBI:30775
name: fluoroacetic acid
alt_id: CHEBI:24065
alt_id: CHEBI:5114
def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine." []
synonym: "monofluoroacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "fluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide-monofluoracetique" RELATED [ChemIDplus:]
synonym: "Monofluoressigsaure" RELATED [ChemIDplus:]
synonym: "UN 2642" RELATED [KEGG COMPOUND:]
synonym: "Cymonic acid" RELATED [KEGG COMPOUND:]
synonym: "Gifblaar poison" RELATED [KEGG COMPOUND:]
synonym: "Fluoroacetic acid" EXACT [KEGG COMPOUND:]
synonym: "HFA" RELATED [KEGG COMPOUND:]
synonym: "C2H3FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:37143
relationship: is_conjugate_acid_of CHEBI:18172

[Term]
id: CHEBI:61646
name: fluoroacetyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid." []
synonym: "fluoroacetyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(fluoroacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-fluoroacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "C23H37FN7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61623
is_a: CHEBI:62048

[Term]
id: CHEBI:45892
name: trifluoroacetic acid
alt_id: CHEBI:27111
def: "An organofluorine compound that has formula C2HF3O2." []
synonym: "Trifluoressigsaeure" RELATED [ChEBI:]
synonym: "perfluoroacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3COOH" RELATED [NIST Chemistry WebBook:]
synonym: "acide trifluoroacetique" RELATED [ChEBI:]
synonym: "C2HF3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
relationship: is_conjugate_acid_of CHEBI:27110

[Term]
id: CHEBI:29138
name: trifluoroacetyl chloride
def: "An acyl chloride that has formula C2ClF3O." []
synonym: "perfluoroacetyl chloride" RELATED [ChemIDplus:]
synonym: "CF3COCl" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoroacetyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,2-trifluoroacetyl chloride" RELATED [ChemIDplus:]
synonym: "C2ClF3O" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "FC(F)(F)C(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2ClF3O/c3-1(7)2(4,5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNQBEPDZQUOCNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:9352
name: sulindac
def: "A sulfoxide that has formula C20H17FO3S." []
synonym: "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:]
synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulindacum" RELATED INN [ChemIDplus:]
synonym: "Sulindac" EXACT [KEGG COMPOUND:]
synonym: "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid" RELATED [ChemIDplus:]
synonym: "sulindaco" RELATED INN [ChemIDplus:]
synonym: "sulindac" RELATED INN [ChemIDplus:]
synonym: "Clinoril" RELATED BRAND_NAME [DrugBank:]
synonym: "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:]
synonym: "C20H17FO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:30745
name: phenylacetic acid
alt_id: CHEBI:25977
alt_id: CHEBI:8085
alt_id: CHEBI:44686
def: "Benzene to which is attached a carboxymethyl functional group." []
synonym: "alpha-toluic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PA" RELATED [ChEBI:]
synonym: "2-phenylethanoic acid" RELATED [ChEBI:]
synonym: "benzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzylformic acid" RELATED [KEGG COMPOUND:]
synonym: "2-PHENYLACETIC ACID" RELATED [PDBeChem:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:22712
relationship: is_conjugate_acid_of CHEBI:18401

[Term]
id: CHEBI:47381
name: diclofenac
alt_id: CHEBI:47380
alt_id: CHEBI:4507
def: "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position." []
synonym: "diclofenac" RELATED INN [ChemIDplus:]
synonym: "diclofenacum" RELATED INN [ChemIDplus:]
synonym: "diclofenaco" RELATED INN [ChemIDplus:]
synonym: "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID" RELATED [PDBeChem:]
synonym: "[2-(2,6-dichloroanilino)phenyl]acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "diclofenac acid" RELATED [ChemIDplus:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "Diclofenac" EXACT [KEGG COMPOUND:]
synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11Cl2NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48311
is_a: CHEBI:36683
is_a: CHEBI:25384

[Term]
id: CHEBI:59609
name: diclofenac beta-D-glucosiduronic acid
def: "A beta-D-glucuronide metabolite of diclofenac." []
synonym: "diclofenac acyl glucuronide" RELATED [ChEBI:]
synonym: "diclofenac glucuronide" RELATED [ChEBI:]
synonym: "1-O-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19Cl2NO8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXIKYYSIYCILNG-HBWRTXEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:59610
name: 4'-hydroxydiclofenac quinone imine
def: "A quinone imine metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation." []
synonym: "4'-hydroxy diclofenac benzoquinone" RELATED [ChEBI:]
synonym: "{2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKLQQURDEJYWEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193
is_a: CHEBI:36683

[Term]
id: CHEBI:59611
name: 5-hydroxydiclofenac quinone imine
def: "A quinone imine metabolite of diclofenac arising from 5-hydroxylation followed by oxidation." []
synonym: "{(6E)-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dien-1-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy diclofenac benzoquinone" RELATED [ChEBI:]
synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC1=CC(=O)C=C\\C\\1=N/c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTSUHSLLLCOPRM-SFQUDFHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193
is_a: CHEBI:36683

[Term]
id: CHEBI:59612
name: 5-hydroxydiclofenac
def: "An organochlorine compound that is the 5-hydroxylated metabolite of diclofenac." []
synonym: "{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy diclofenac" RELATED [ChEBI:]
synonym: "2-[(2,6-Dichloroanilino)-5-hydroxyphenyl]acetic acid" RELATED [ChemIDplus:]
synonym: "5-OH DCF" RELATED [ChEBI:]
synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNQURRWYKFZKJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:59613
name: 4'-hydroxydiclofenac
def: "An organochlorine compound that is the 4'-hydroxylated metabolite of diclofenac." []
synonym: "(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "4'-OH DCF" RELATED [ChEBI:]
synonym: "{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-hydroxy diclofenac" RELATED [ChEBI:]
synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGVXVPRLBMWZLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:223792
name: 3'-hydroxydiclofenac
def: "An organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac." []
synonym: "3'-OH DCF" RELATED [ChEBI:]
synonym: "{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(o-(2,6-Dichloro-3-hydroxyanilino)phenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYPJZSYXUWYJDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:223401
name: 4',5-dihydroxydiclofenac
def: "An organochlorine compound that is the 4',5-dihydroxylated metabolite of diclofenac." []
synonym: "{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',5-dihydroxy DCF" RELATED [ChEBI:]
synonym: "(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "C14H11Cl2NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRZFITWJHHNHAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:223404
name: 3'-hydroxy-4'-methoxydiclofenac
def: "An organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.." []
synonym: "{2-[(2,6-dichloro-3-hydroxy-4-methoxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13Cl2NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YALZBLAHGKGDMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:15537
name: phenylacetyl-CoA
alt_id: CHEBI:14780
alt_id: CHEBI:8086
alt_id: CHEBI:25980
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid." []
synonym: "Phenylacetyl-coa" EXACT [ChemIDplus:]
synonym: "Phenylacetyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coenzyme A, S-(benzeneacetate)" RELATED [ChemIDplus:]
synonym: "Phenylacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57390
is_a: CHEBI:17984

[Term]
id: CHEBI:28773
name: 4-hydroxyphenylacetyl-CoA
alt_id: CHEBI:20421
alt_id: CHEBI:1876
def: "A phenylacetyl-CoA that has formula C29H42N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPCAQTOAAYEBGJ-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25981

[Term]
id: CHEBI:44747
name: homogentisic acid
alt_id: CHEBI:5755
alt_id: CHEBI:44744
def: "A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions." []
synonym: "2,5-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Homogentisic acid" EXACT [KEGG COMPOUND:]
synonym: "(2,5-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,6-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16169
is_a: CHEBI:61409

[Term]
id: CHEBI:41941
name: (3,4-dihydroxyphenyl)acetic acid
alt_id: CHEBI:41936
alt_id: CHEBI:1386
def: "A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions." []
synonym: "3,4-dihydroxyphenylacetic acid" RELATED [UniProt:]
synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:]
synonym: "homoprotocatechuic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dopacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenyl acetic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17612
is_a: CHEBI:61409

[Term]
id: CHEBI:225282
name: alpha-sulfophenylacetic acid
def: "Benzene to which is attached a carboxy(sulfo)methyl functional group." []
synonym: "phenyl(sulfo)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O5S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(c1ccccc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=USNMCXDGQQVYSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:59003

[Term]
id: CHEBI:61752
name: 5-[2-(2-oxoethoxy)ethoxy]-diclofenac
def: "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position." []
synonym: "DF5der" RELATED [ChEBI:]
synonym: "{2-[(2,6-dichlorophenyl)amino]-5-[2-(2-oxoethoxy)ethoxy]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17Cl2NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17Cl2NO5/c19-14-2-1-3-15(20)18(14)21-16-5-4-13(10-12(16)11-17(23)24)26-9-8-25-7-6-22/h1-6,10,21H,7-9,11H2,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEQMKNZAJVYQCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:36683

[Term]
id: CHEBI:18101
name: 4-hydroxyphenylacetic acid
alt_id: CHEBI:40091
alt_id: CHEBI:1874
alt_id: CHEBI:12014
alt_id: CHEBI:20419
def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." []
synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(o-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "4-carboxymethylphenol" RELATED [ChemIDplus:]
synonym: "4-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxyphenylacetic acid" EXACT [UniProt:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48999
is_a: CHEBI:25384
is_a: CHEBI:33853

[Term]
id: CHEBI:28478
name: (2-hydroxyphenyl)acetic acid
alt_id: CHEBI:1169
alt_id: CHEBI:19655
def: "A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group." []
synonym: "2-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "o-hydroxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "(2-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(o-hydroxyphenyl)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2'-hydroxyphenylacetic acid" RELATED [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:62423

[Term]
id: CHEBI:35825
name: mandelic acid
alt_id: CHEBI:25149
alt_id: CHEBI:32801
def: "A benzene that has formula C8H8O3." []
synonym: "hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxybenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Mandelsaeure" RELATED [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25147
is_a: CHEBI:49302
is_a: CHEBI:22712

[Term]
id: CHEBI:27637
name: 3,4-dihydroxymandelic acid
alt_id: CHEBI:1383
alt_id: CHEBI:19884
def: "The 3,4-dihydroxy derivative of mandelic acid, a metabolite of L-dopa." []
synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetic acid" RELATED [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxymandelate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:53326

[Term]
id: CHEBI:38750
name: ethyl mandelate
def: "A carboxylic ester that has formula C10H12O3." []
synonym: "Ethyl phenylglycolate" RELATED [ChemIDplus:]
synonym: "ethyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAXHIDRUJXPDOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:34917
name: phenthoate
def: "An organothiophosphate insecticide that has formula C12H17O4PS2." []
synonym: "Dimephenthioate" RELATED [ChemIDplus:]
synonym: "Phenthoate" EXACT [KEGG COMPOUND:]
synonym: "Fenthoate" RELATED [KEGG COMPOUND:]
synonym: "O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate" RELATED [NIST Chemistry WebBook:]
synonym: "S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate" RELATED [ChEBI:]
synonym: "ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17O4PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAMUDJHXFNRLCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:3988
name: cyclandelate
def: "The ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels." []
synonym: "3,3,5-trimethylcyclohexyl mandelate" RELATED [ChemIDplus:]
synonym: "3,5,5-trimethylcyclohexyl amygdalate" RELATED [DrugBank:]
synonym: "cyclandelatum" RELATED INN [ChemIDplus:]
synonym: "3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclandelate" RELATED INN [ChemIDplus:]
synonym: "ciclandelato" RELATED INN [ChemIDplus:]
synonym: "C17H24O3" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZHCOOQXZCIUNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:35681

[Term]
id: CHEBI:17656
name: (R)-mandelic acid
alt_id: CHEBI:45338
alt_id: CHEBI:344
alt_id: CHEBI:18689
def: "A mandelic acid that has formula C8H8O3." []
synonym: "D(-)-mandelic acid" RELATED [ChemIDplus:]
synonym: "(R)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "D-2-phenylglycolic acid" RELATED [ChemIDplus:]
synonym: "(2R)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Mandelsaeure" RELATED [ChEBI:]
synonym: "D-mandelic acid" RELATED [ChemIDplus:]
synonym: "(-)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "(R)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "(-)-(R)-mandelic acid" RELATED [ChemIDplus:]
synonym: "(-)-mandelic acid" RELATED [ChemIDplus:]
synonym: "(2R)-2-hydroxy-2-phenylacetic acid" RELATED [ChEBI:]
synonym: "(2R)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:]
synonym: "(R)-MANDELIC ACID" EXACT [PDBeChem:]
synonym: "(R)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-Mandelic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35825
relationship: is_conjugate_acid_of CHEBI:32382

[Term]
id: CHEBI:32800
name: (S)-mandelic acid
alt_id: CHEBI:45767
alt_id: CHEBI:18787
alt_id: CHEBI:424
def: "A mandelic acid that has formula C8H8O3." []
synonym: "L-mandelic acid" RELATED [ChemIDplus:]
synonym: "(S)-Mandelsaeure" RELATED [ChEBI:]
synonym: "(S)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "(S)-MANDELIC ACID" EXACT [PDBeChem:]
synonym: "(2S)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:]
synonym: "(2S)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Mandelic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35825
relationship: is_conjugate_acid_of CHEBI:17756

[Term]
id: CHEBI:20106
name: vanillylmandelic acid
def: "The 3-O-methyl ether of 3,4-dihydroxymandelic acid." []
synonym: "Vanilmandelic acid" RELATED [ChemIDplus:]
synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC:]
synonym: "3-methoxy-4-hydroxymandelic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:16388
name: 4-hydroxymandelic acid
alt_id: CHEBI:20410
alt_id: CHEBI:1869
def: "A 2-hydroxy carboxylic acid that has formula C8H8O4." []
synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyphenylglycolic acid" RELATED [ChemIDplus:]
synonym: "4-hydroxymandelic acid" EXACT [ChemIDplus:]
synonym: "4-hydroxymandelic acid" EXACT [ChEBI:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52618
is_a: CHEBI:33853
relationship: is_conjugate_acid_of CHEBI:32804

[Term]
id: CHEBI:32803
name: (R)-4-hydroxymandelic acid
alt_id: CHEBI:18672
alt_id: CHEBI:330
def: "A 4-hydroxymandelic acid that has R-configuration." []
synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-D-mandelic acid" RELATED [ChEBI:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16388
relationship: is_conjugate_acid_of CHEBI:27996

[Term]
id: CHEBI:32802
name: (S)-4-hydroxymandelic acid
alt_id: CHEBI:405
alt_id: CHEBI:18758
def: "A 4-hydroxymandelic acid that has S-configuration." []
synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-L-mandelic acid" RELATED [ChEBI:]
synonym: "(S)-4-Hydroxymandelate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16388
relationship: is_conjugate_acid_of CHEBI:17210

[Term]
id: CHEBI:17445
name: 3-hydroxyphenylacetic acid
alt_id: CHEBI:20076
alt_id: CHEBI:39897
alt_id: CHEBI:11833
alt_id: CHEBI:1550
def: "A phenol that has formula C8H8O3." []
synonym: "3-hydroxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "(m-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "3-HYDROXYPHENYLACETATE" RELATED [PDBeChem:]
synonym: "3-hydroxyphenylacetic acid" EXACT [UniProt:]
synonym: "3-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58149
is_a: CHEBI:25384
is_a: CHEBI:33853

[Term]
id: CHEBI:35859
name: zomepirac
def: "A pyrrole that has formula C15H14ClNO3." []
synonym: "Zomepirac" EXACT [ChemIDplus:]
synonym: "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid" RELATED [ChemIDplus:]
synonym: "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14ClNO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXVNMYWKKDOREA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:17497
name: glycolic acid
alt_id: CHEBI:24390
alt_id: CHEBI:42865
alt_id: CHEBI:5475
def: "A 2-hydroxy monocarboxylic acid that has formula C2H4O3." []
synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GLYCOLIC ACID" EXACT [PDBeChem:]
synonym: "Hydroxyacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Glycolic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302
is_a: CHEBI:15734
relationship: is_conjugate_acid_of CHEBI:29805

[Term]
id: CHEBI:17150
name: 2-phosphoglycolic acid
alt_id: CHEBI:44849
alt_id: CHEBI:11652
alt_id: CHEBI:19764
alt_id: CHEBI:1268
def: "The O-phospho derivative of glycolic acid." []
synonym: "(phosphonooxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phosphoglycolic acid" EXACT [UniProt:]
synonym: "2-phosphoglycolic acid" EXACT [ChEBI:]
synonym: "2-Phosphoglycolate" RELATED [KEGG COMPOUND:]
synonym: "Phosphoglycolic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:58033
relationship: is_conjugate_acid_of CHEBI:19763

[Term]
id: CHEBI:37938
name: glycolate ester
is_a: CHEBI:33308

[Term]
id: CHEBI:15351
name: acetyl-CoA
alt_id: CHEBI:40470
alt_id: CHEBI:22192
alt_id: CHEBI:2408
alt_id: CHEBI:13712
def: "An acyl-CoA having acetyl as its S-acetyl component." []
synonym: "S-acetyl-coenzyme A" RELATED [ChEBI:]
synonym: "S-acetyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AcCoA" RELATED [ChEBI:]
synonym: "Acetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acetyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C23H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57288
is_a: CHEBI:17984

[Term]
id: CHEBI:37277
name: cyclohexylacetic acid
def: "A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent." []
synonym: "cyclohexylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexylethanoic acid" RELATED [ChemIDplus:]
synonym: "Cyclohexaneacetic acid" RELATED [ChemIDplus:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJOODBDWMQKMFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:37276
name: (1-hydroxycyclohexyl)acetic acid
def: "A 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position." []
synonym: "1-hydroxycyclohexaneacetic acid" RELATED [ChEBI:]
synonym: "C8H14O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AADJJWDBCQRALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:37580
name: acetyl chloride
def: "An acyl chloride that has formula C2H3ClO." []
synonym: "acetic chloride" RELATED [ChemIDplus:]
synonym: "acetic acid chloride" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-CO-Cl" RELATED [IUPAC:]
synonym: "acetyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanoyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "CH3COCl" RELATED [IUPAC:]
synonym: "C2H3ClO" RELATED FORMULA [ChEBI:]
synonym: "CC(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3ClO/c1-2(3)4/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36687

[Term]
id: CHEBI:15732
name: phosphonoacetic acid
alt_id: CHEBI:8156
alt_id: CHEBI:26071
alt_id: CHEBI:14824
alt_id: CHEBI:44900
def: "A monocarboxylic acid that has formula C2H5O5P." []
synonym: "phosphonoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Phosphonoacetate" RELATED [KEGG COMPOUND:]
synonym: "phosphonoacetic acid" EXACT [UniProt:]
synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57488
is_a: CHEBI:25384

[Term]
id: CHEBI:41402
name: carboxymethyl group
alt_id: CHEBI:41396
alt_id: CHEBI:23029
synonym: "aspartic acid side-chain" RELATED [ChEBI:]
synonym: "CARBOXYMETHYL GROUP" EXACT [PDBeChem:]
synonym: "carboxymethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-COOH" RELATED [ChEBI:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:35629
name: naphthylacetic acid
synonym: "naphthalenylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25384

[Term]
id: CHEBI:32918
name: 1-naphthylacetic acid
alt_id: CHEBI:31044
alt_id: CHEBI:44550
alt_id: CHEBI:25473
def: "A naphthylacetic acid that has formula C12H10O2." []
synonym: "alpha-NAA" RELATED [NIST Chemistry WebBook:]
synonym: "NAA" RELATED [ChemIDplus:]
synonym: "1-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalen-1-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-1-acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1-Naphthylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "NAPHTHALEN-1-YL-ACETIC ACID" RELATED [PDBeChem:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35629

[Term]
id: CHEBI:37837
name: 2-naphthylacetic acid
alt_id: CHEBI:37836
alt_id: CHEBI:35630
def: "A naphthylacetic acid that has formula C12H10O2." []
synonym: "2-Naphthaleneacetic acid" RELATED [ChemIDplus:]
synonym: "beta-Naphthylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-(2-Naphthyl)acetic acid" RELATED [ChemIDplus:]
synonym: "C12H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIBOGIYPPWLDTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35629

[Term]
id: CHEBI:35628
name: (6-methoxy-2-naphthyl)acetic acid
def: "A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position." []
synonym: "(6-methoxynaphthalen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-MNAA" RELATED [ChEBI:]
synonym: "6-methoxynaphth-2-ylacetic acid" RELATED [ChEBI:]
synonym: "6-Methoxy-2-naphthylacetic acid" RELATED [ChemIDplus:]
synonym: "C13H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc2cc(CC(O)=O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHJFLPMVEFKEPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:38478
name: acetamidine
def: "A carboxamidine that has formula C2H6N2." []
synonym: "acetimidamide" RELATED [IUPAC:]
synonym: "acetamidine" EXACT [ChemIDplus:]
synonym: "Acetamidin" RELATED [ChEBI:]
synonym: "ethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-C(=NH)-NH2" RELATED [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQLZINXFSUDMHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359

[Term]
id: CHEBI:48049
name: acetimidamido group
is_a: CHEBI:33456

[Term]
id: CHEBI:32509
name: pirinixic acid
def: "An aryl sulfide that has formula C14H14ClN3O2S." []
synonym: "WY-14,643" RELATED [ChemIDplus:]
synonym: "((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid" RELATED [ChemIDplus:]
synonym: "(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid" RELATED [ChemIDplus:]
synonym: "({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14ClN3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZRPDCCEHVWOJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:36683
is_a: CHEBI:35683

[Term]
id: CHEBI:45890
name: (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid
def: "An aminopyrrolidine that has formula C6H8N2O4." []
synonym: "(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid" RELATED [PDBeChem:]
synonym: "C6H8N2O4" RELATED FORMULA [PDBeChem:]
synonym: "NC1CC(=O)N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXYLVSIXCGPUHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:38275
is_a: CHEBI:46769

[Term]
id: CHEBI:43741
name: \{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio\}acetic acid
def: "A 1,3,4-oxadiazole that has formula C8H5N3O6S." []
synonym: "{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID" RELATED [PDBeChem:]
synonym: "C8H5N3O6S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46810
is_a: CHEBI:24129
is_a: CHEBI:35716

[Term]
id: CHEBI:47622
name: acetate ester
alt_id: CHEBI:13799
alt_id: CHEBI:22189
alt_id: CHEBI:13244
alt_id: CHEBI:2406
def: "Any carboxylic ester where the carboxylic acid component is acetic acid." []
synonym: "acetates" RELATED [ChEBI:]
synonym: "acetate esters" RELATED [ChEBI:]
synonym: "acetate" RELATED [ChEBI:]
synonym: "acetyl ester" RELATED [UniProt:]
synonym: "acetyl esters" RELATED [ChEBI:]
synonym: "Acetic ester" RELATED [KEGG COMPOUND:]
synonym: "Acetyl ester" RELATED [KEGG COMPOUND:]
synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33308

[Term]
id: CHEBI:47692
name: 2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl\}ethyl acetate
is_a: CHEBI:38338
relationship: has_parent_hydride CHEBI:35468
is_a: CHEBI:47622
is_a: CHEBI:36683

[Term]
id: CHEBI:8082
name: phenyl acetate
def: "An acetate ester that has formula C8H8O2." []
synonym: "Phenol acetate" RELATED [ChemIDplus:]
synonym: "Acetylphenol" RELATED [KEGG COMPOUND:]
synonym: "Phenyl acetate" EXACT [KEGG COMPOUND:]
synonym: "Acetic acid,phenyl ester" RELATED [KEGG COMPOUND:]
synonym: "phenyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:6441
name: levacetylmethadol
def: "A tertiary amino compound that has formula C23H31NO2." []
synonym: "Levomethadyl" RELATED [ChemIDplus:]
synonym: "levacetylmethadolum" RELATED INN [DrugBank:]
synonym: "(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate" RELATED [IUPAC:]
synonym: "LAAM" RELATED [ChemIDplus:]
synonym: "(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-Acetylmethadol" RELATED [ChemIDplus:]
synonym: "levacetylmethadol" RELATED INN [KEGG DRUG:]
synonym: "1-alpha-Acetylmethadol" RELATED [ChemIDplus:]
synonym: "Levacetylmethadol" EXACT [ChemIDplus:]
synonym: "Orlaam" RELATED BRAND_NAME [DrugBank:]
synonym: "levacetilmetadol" RELATED INN [DrugBank:]
synonym: "Levomethadyl acetate" RELATED [KEGG COMPOUND:]
synonym: "C23H31NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
is_a: CHEBI:50996

[Term]
id: CHEBI:470
name: 1'-acetoxyeugenol acetate
def: "An acetate ester that has formula C14H16O5." []
synonym: "(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1'-Acetoxyeugenol acetate" EXACT [KEGG COMPOUND:]
synonym: "4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate" RELATED [ChemIDplus:]
synonym: "C14H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKRBAUXTIWONOV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:469
name: 1'-acetoxychavicol acetate
def: "An acetate ester that has formula C13H14O4." []
synonym: "(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol" RELATED [ChemIDplus:]
synonym: "(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1'-Acetoxychavicol acetate" EXACT [KEGG COMPOUND:]
synonym: "C13H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:46274
name: (Z)-octadec-11-enyl acetate
def: "An acetate ester that has formula C20H38O2." []
synonym: "(11Z)-octadec-11-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-OCTADEC-11-ENYL ACETATE" EXACT [PDBeChem:]
synonym: "cVA" RELATED [ChEBI:]
synonym: "11-cis-vaccenyl acetate" RELATED [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSZKEDWVAOAFQY-HJWRWDBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:50436
name: 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate
alt_id: CHEBI:29683
alt_id: CHEBI:11308
def: "A taxane diterpenoid that has formula C22H34O3." []
synonym: "5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol" RELATED [KEGG COMPOUND:]
synonym: "10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT [KEGG COMPOUND:]
synonym: "10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMPKIAPYMZISRD-PQTWGXLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
is_a: CHEBI:50367

[Term]
id: CHEBI:30042
name: taxa-4(20),11-dien-5alpha-yl acetate
alt_id: CHEBI:15204
alt_id: CHEBI:29685
def: "A taxane diterpenoid that has formula C22H34O2." []
synonym: "taxa-4(20),11-dien-5alpha-yl acetate" EXACT [ChEBI:]
synonym: "Taxa-4(20),11(12)-dien-5alpha-yl acetate" RELATED [KEGG COMPOUND:]
synonym: "C22H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19?,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APIZAZFFQBVSJA-MUTSKYDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50367
is_a: CHEBI:47622

[Term]
id: CHEBI:2415
name: acetylcaranine
def: "An acetate ester that has formula C18H19NO4." []
synonym: "1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylcaranine" EXACT [KEGG COMPOUND:]
synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEWQEQSXDGJDGG-ZTFGCOKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:50569
name: isobutyl acetate
def: "An acetate ester that has formula C6H12O2." []
synonym: "Essigsaeureisobutylester" RELATED [ChEBI:]
synonym: "Isobutylacetat" RELATED [ChEBI:]
synonym: "2-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus:]
synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus:]
synonym: "beta-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "isobutyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "acetate d'isobutyle" RELATED [ChemIDplus:]
synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus:]
synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutylazetat" RELATED [ChEBI:]
synonym: "i-butyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJRQTCIYDGXPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:31328
name: butyl acetate
def: "An acetate ester that has formula C6H12O2." []
synonym: "Butyl acetate" EXACT [KEGG COMPOUND:]
synonym: "n-butyl acetate" RELATED [ChemIDplus:]
synonym: "n-butyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "CH3COO(CH2)3CH3" RELATED [NIST Chemistry WebBook:]
synonym: "Essigsaeurebutylester" RELATED [ChEBI:]
synonym: "Butylacetat" RELATED [ChemIDplus:]
synonym: "Essigsaeure-n-butylester" RELATED [ChEBI:]
synonym: "butyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid, butyl ester" RELATED [ChemIDplus:]
synonym: "butyl ester of acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "butyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid n-butyl ester" RELATED [ChemIDplus:]
synonym: "Butylazetat" RELATED [ChEBI:]
synonym: "1-acetoxybutane" RELATED [NIST Chemistry WebBook:]
synonym: "acetate de butyle" RELATED [ChEBI:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:31725
name: isoamyl  acetate
def: "An acetate ester that has formula C7H14O2." []
synonym: "isopentyl acetate" RELATED [ChemIDplus:]
synonym: "acetate d'isopentyle" RELATED [ChEBI:]
synonym: "acetic acid, 3-methylbutyl ester" RELATED [ChemIDplus:]
synonym: "acetate de 3-methylbutyle" RELATED [ChEBI:]
synonym: "beta-methyl butyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid, isopentyl ester" RELATED [ChemIDplus:]
synonym: "Isoamylacetat" RELATED [ChEBI:]
synonym: "Isoamyl  acetate" EXACT [KEGG COMPOUND:]
synonym: "CH3C(O)O(CH2)2CH(CH3)2" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl-but-1-yl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "isopentyl ethanoate" RELATED [ChemIDplus:]
synonym: "3-methylbutyl ethanoate" RELATED [ChemIDplus:]
synonym: "Isoamylazetat" RELATED [ChEBI:]
synonym: "3-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-1-butyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "acetate d'isoamyle" RELATED [ChEBI:]
synonym: "3-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "isoamyl ethanoate" RELATED [ChemIDplus:]
synonym: "i-amyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "amylacetic ester" RELATED [ChemIDplus:]
synonym: "C7H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:31988
name: phenethyl acetate
def: "An acetate ester that has formula C10H12O2." []
synonym: "2-phenylethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenethyl alcohol, acetate" RELATED [ChemIDplus:]
synonym: "benzylcarbinyl acetate" RELATED [ChemIDplus:]
synonym: "beta-phenethyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenethyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid, 2-phenylethyl ester" RELATED [ChemIDplus:]
synonym: "2-Phenylethyl acetate" RELATED [KEGG COMPOUND:]
synonym: "acetic acid, phenethyl ester" RELATED [ChemIDplus:]
synonym: "Phenethyl acetate" EXACT [KEGG COMPOUND:]
synonym: "beta-phenylethyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid beta-phenylethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:50585
name: 2-methylbutyl acetate
def: "An acetate ester that has formula C7H14O2." []
synonym: "2-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-1-butyl acetate" RELATED [ChemIDplus:]
synonym: "2-methylbutanol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid 2-methylbutyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C7H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHIUFYZDQBSEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:51015
name: fusicoccin
alt_id: CHEBI:24132
alt_id: CHEBI:42580
def: "An acetate ester that has formula C36H56O12." []
synonym: "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "FUSICOCCIN" EXACT [PDBeChem:]
synonym: "C36H56O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](COC)\\C1=C\\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXTYBXCEQOANSX-WYKQKOHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:7856
name: oxybutynin
def: "An acetate ester that has formula C22H31NO3." []
synonym: "Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:]
synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester" RELATED [ChemIDplus:]
synonym: "Oxybutynin" EXACT [KEGG COMPOUND:]
synonym: "oxibutinina" RELATED INN [WHO MedNet:]
synonym: "4-Diethylamino-2-butinyl alpha-cyclohexylmandelat" RELATED [ChemIDplus:]
synonym: "oxybutynine" RELATED INN [WHO MedNet:]
synonym: "4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate" RELATED [ChemIDplus:]
synonym: "oxybutynin" RELATED INN [WHO MedNet:]
synonym: "oxybutyninum" RELATED INN [WHO MedNet:]
synonym: "Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:]
synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H31NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:47622
is_a: CHEBI:26878

[Term]
id: CHEBI:51329
name: esoxybutynin
def: "An oxybutynin that has formula C22H31NO3." []
synonym: "esoxibutinina" RELATED INN [WHO MedNet:]
synonym: "esoxybutynin" RELATED INN [WHO MedNet:]
synonym: "esoxybutyninum" RELATED INN [WHO MedNet:]
synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "esoxybutynine" RELATED INN [WHO MedNet:]
synonym: "C22H31NO3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIQVNETUBQGFHX-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7856

[Term]
id: CHEBI:51626
name: 5-chloromethylfluorescein
def: "An acetate ester that has formula C25H17ClO7." []
synonym: "CMFDA" RELATED [ChemIDplus:]
synonym: "5-(chloromethyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Chloromethylfluorescein diacetate" RELATED [ChemIDplus:]
synonym: "C25H17ClO7" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H17ClO7/c1-13(27)30-16-4-7-20-22(10-16)32-23-11-17(31-14(2)28)5-8-21(23)25(20)19-6-3-15(12-26)9-18(19)24(29)33-25/h3-11H,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPJDHSYCSQAODE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:51888
name: cyanoacetate ester
def: "An ester of cyanoacetic acid." []
synonym: "cyanoacetate esters" RELATED [ChEBI:]
synonym: "cyanoacetate" RELATED [ChEBI:]
synonym: "cyanoacetates" RELATED [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:51890
name: alpha-substituted cyanoacetate ester
def: "An ester of cyanoacetic acid in which the C bonded to the cyano group is substituted." []
synonym: "alpha-substituted cyanoacetate esters" RELATED [ChEBI:]
synonym: "alpha-cyanoacetates" RELATED [ChEBI:]
is_a: CHEBI:51888

[Term]
id: CHEBI:51924
name: ethyl 2-cyanoacetoacetate
def: "An alpha-substituted cyanoacetate ester that has formula C7H9NO3." []
synonym: "Ethyl alpha-cyanoacetoacetate" RELATED [NIST Chemistry WebBook:]
synonym: "2-cyanoacetoacetic acid ethyl ester" RELATED [ChEBI:]
synonym: "ethyl 2-cyano-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C(C#N)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWOKVFOTWMZMHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51890

[Term]
id: CHEBI:51925
name: ethyl 2-cyanopropionate
def: "An alpha-substituted cyanoacetate ester that has formula C6H9NO2." []
synonym: "2-cyanopropionic acid ethyl ester" RELATED [ChEBI:]
synonym: "ethyl 2-cyanopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cyanopropanoic acid ethyl ester" RELATED [ChEBI:]
synonym: "C6H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C(C)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIHRVXYXORIINI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51890

[Term]
id: CHEBI:51926
name: ethyl phenylcyanoacetate
synonym: "CCOC(=O)C(C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXIRJEDGTAKGKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51890

[Term]
id: CHEBI:51927
name: alkyl cyanoacetate ester
def: "An ester of cyanoacetic acid with the general formula N#C-CR(1)R(2)-C(=O)OR(3) where R(3) is an alkyl group." []
synonym: "alkyl cyanoacetates" RELATED [ChEBI:]
synonym: "alkyl cyanoacetate esters" RELATED [ChEBI:]
is_a: CHEBI:51888

[Term]
id: CHEBI:51928
name: methyl cyanoacetate
def: "An alkyl cyanoacetate ester that has formula C4H5NO2." []
synonym: "methyl cyanoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Malonic methyl ester nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl cyanoethanoate" RELATED [ChemIDplus:]
synonym: "Cyanoacetic acid methyl ester" RELATED [ChemIDplus:]
synonym: "2-cyanoacetic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "C4H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANGDWNBGPBMQHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51927

[Term]
id: CHEBI:31128
name: 4-hydroxyphenyl acetate
def: "An acetate ester that has formula C8H8O3." []
synonym: "4-hydroxyphenyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Benzenediol, monoacetate" RELATED [ChemIDplus:]
synonym: "4-Hydroxyphenyl acetate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetate" RELATED [ChemIDplus:]
synonym: "hydroquinone monoacetate" RELATED [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBMCQTHGYMTCOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:52051
name: benzyl acetate
def: "An acetate ester that has formula C9H10O2." []
synonym: "Benzyl ethanoate" RELATED [ChemIDplus:]
synonym: "phenylmethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetic acid, phenylmethyl ester" RELATED [ChemIDplus:]
synonym: "Acetic acid, benzyl ester" RELATED [ChemIDplus:]
synonym: "Phenylmethyl ethanoate" RELATED [ChemIDplus:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:32095
name: retinyl acetate
def: "An acetate ester that has formula C22H32O2." []
synonym: "Vitamin A alcohol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Retinyl acetate" RELATED [ChemIDplus:]
synonym: "O(15)-acetylretinol" RELATED [ChEBI:]
synonym: "Retinol acetate" RELATED [KEGG DRUG:]
synonym: "all-trans-Retinol acetate" RELATED [ChemIDplus:]
synonym: "all-trans-Vitamin A acetate" RELATED [ChemIDplus:]
synonym: "C22H32O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGNJRVVDBSJHIZ-QHLGVNSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:4974
name: famciclovir
alt_id: CHEBI:174284
def: "2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients." []
synonym: "famciclovir" RELATED INN [ChemIDplus:]
synonym: "2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine" RELATED [ChEBI:]
synonym: "2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate" RELATED [ChemIDplus:]
synonym: "famciclovirum" RELATED INN [ChemIDplus:]
synonym: "FCV" RELATED [DrugBank:]
synonym: "acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester" RELATED [ChEMBL:]
synonym: "BRL-42810" RELATED [ChEMBL:]
synonym: "FAMCICLOVIR" EXACT [ChEMBL:]
synonym: "C14H19N5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGXKWVWZWMLJEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20702
is_a: CHEBI:47622

[Term]
id: CHEBI:6897
name: metipranolol
alt_id: CHEBI:355221
synonym: "CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35533
is_a: CHEBI:47622
is_a: CHEBI:35618
is_a: CHEBI:50995

[Term]
id: CHEBI:60812
name: gentobiose octaacetate
def: "An acetate ester formed by total acetylation of gentobiose." []
synonym: "gentobiose peracetate" RELATED [ChEBI:]
synonym: "amygdalose octaacetate" RELATED [ChEBI:]
synonym: "1,2,3,4-tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "octa-O-acetylgentiobiose" RELATED [ChEBI:]
synonym: "C28H38O19" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTLGGDVHFXGLI-UPIDMYHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:61316
name: (3Z)-hex-3-en-1-yl acetate
def: "An acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol." []
synonym: "(Z)-3-hexenol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "(3Z)-hex-3-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3Z-hexenyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "cis-3-hexen-1-yl acetate" RELATED [ChemIDplus:]
synonym: "(Z)-3-hexenyl acetate" RELATED [ChemIDplus:]
synonym: "cis-3-hexenyl  ethanoate" RELATED [ChemIDplus:]
synonym: "(Z)-3-hexen-1-yl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-hex-3-enyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "cis-3-hexenyl acetate" RELATED [ChemIDplus:]
synonym: "(3Z)-hex-3-en-1-yl acetate" EXACT [UniProt:]
synonym: "C8H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:17763
name: 4-methylumbelliferyl acetate
alt_id: CHEBI:20453
alt_id: CHEBI:110551
alt_id: CHEBI:12031
alt_id: CHEBI:1906
def: "An acetate ester consiting of umbelliferone carrying a 7-O-acetyl group." []
synonym: "4-methyl-7-acetyloxy coumarin" RELATED [ChEBI:]
synonym: "7-(Acetyloxy)-4-methyl-2-benzopyrone" RELATED [ChemIDplus:]
synonym: "7-(acetyloxy)-4-methyl-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "7-acetoxy-4-methylchromen-2-one" RELATED [ChEBI:]
synonym: "7-Acetoxy-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "4-methyl-2-oxo-2H-chromen-7-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Methylumbelliferyl acetate" RELATED [ChemIDplus:]
synonym: "4-Methylumbelliferyl acetate" EXACT [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Oc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:47905
name: coniferyl acetate
def: "An acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid." []
synonym: "coniferyl-9-O-acetate" RELATED [ChEBI:]
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\COC(C)=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLZFUNZRKIQHOL-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:9416
name: (+)-taxifolin 3-O-acetate
def: "An acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid." []
synonym: "3-O-acetyltaxifolin" RELATED [ChEBI:]
synonym: "(2R,3R)-dihydroquercetin 3-acetate" RELATED [ChEBI:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroquercetin 3-acetate" RELATED [ChEBI:]
synonym: "3beta-acetoxyeriodictyol" RELATED [ChEBI:]
synonym: "Taxifolin 3-O-acetate" RELATED [KEGG COMPOUND:]
synonym: "(2R,3R)-taxifolin-3-acetate" RELATED [ChEBI:]
synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPWRSXJQDKRXOR-SJORKVTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:5542
name: grayanotoxin I
def: "A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups." []
synonym: "(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate" RELATED [ChemIDplus:]
synonym: "Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate" RELATED [ChemIDplus:]
synonym: "(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylandromedol" RELATED [ChemIDplus:]
synonym: "rhodotoxin" RELATED [ChemIDplus:]
synonym: "grayanotoxane-3,5,6,10,14,16-hexol 14-acetate" RELATED [ChemIDplus:]
synonym: "andromedotoxin" RELATED [ChemIDplus:]
synonym: "asebotoxin" RELATED [ChemIDplus:]
synonym: "Grayanotoxin I" EXACT [KEGG COMPOUND:]
synonym: "C22H36O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXCYBYJXCJWMRY-VGBBEZPXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36614
is_a: CHEBI:52557
is_a: CHEBI:37205
is_a: CHEBI:26878
is_a: CHEBI:35681
is_a: CHEBI:47622

[Term]
id: CHEBI:4387
name: deltaline
def: "A cyclic acetal that has formula C27H41NO8." []
synonym: "Eldeline" RELATED [ChemIDplus:]
synonym: "Deltamine 6-acetate" RELATED [ChemIDplus:]
synonym: "20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deltaline" EXACT [KEGG COMPOUND:]
synonym: "Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "Delphelatine" RELATED [ChemIDplus:]
synonym: "C27H41NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTTPWCNKTMQMTE-DZZCPBQSSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:23847
is_a: CHEBI:26878
is_a: CHEBI:50996
is_a: CHEBI:47622
is_a: CHEBI:59770
is_a: CHEBI:51958

[Term]
id: CHEBI:2414
name: 14-O-acetylbrowniine
def: "An acetate ester obtained by acetylation of the O-14 position of browniine." []
synonym: "Browniine 14-acetate" RELATED [ChemIDplus:]
synonym: "Acetylbrowniine" RELATED [KEGG COMPOUND:]
synonym: "20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "14-Acetylbrowniine" RELATED [ChemIDplus:]
synonym: "Browniine 14-O-acetate" RELATED [ChemIDplus:]
synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQMFTYVYHRJVMQ-VEUWJJFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:52289
name: wortmannin
synonym: "(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wartmannin" RELATED [ChemIDplus:]
synonym: "[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3C(=O)O[C@H](COC)[C@@]1(C)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:18946
is_a: CHEBI:47622

[Term]
id: CHEBI:27750
name: ethyl acetate
alt_id: CHEBI:42244
alt_id: CHEBI:23989
alt_id: CHEBI:2389
def: "The ethyl ester of acetic acid." []
synonym: "Essigsaeureethylester" RELATED [ChEBI:]
synonym: "Ethylazetat" RELATED [ChEBI:]
synonym: "EtOAc" RELATED [ChEBI:]
synonym: "acetic ester" RELATED [NIST Chemistry WebBook:]
synonym: "1-acetoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "ethyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "vinegar naphtha" RELATED [UM-BBD:]
synonym: "Ethylacetat" RELATED [ChEBI:]
synonym: "AcOEt" RELATED [ChEBI:]
synonym: "acetoxyethane" RELATED [ChemIDplus:]
synonym: "ethyl acetic ester" RELATED [NIST Chemistry WebBook:]
synonym: "Essigester" RELATED [NIST Chemistry WebBook:]
synonym: "acetic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "CH3-CO-O-CH3" RELATED [IUPAC:]
synonym: "ETHYL ACETATE" EXACT [PDBeChem:]
synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl acetate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:37674
name: 17-O-acetylajmaline
def: "An acetate ester that has formula C22H28N2O3." []
synonym: "21alpha-hydroxyajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H28N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRISWFJLVRCABV-HUXZXPIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622
relationship: is_conjugate_base_of CHEBI:58679

[Term]
id: CHEBI:17384
name: 17-O-acetylnorajmaline
alt_id: CHEBI:29465
alt_id: CHEBI:780
alt_id: CHEBI:11335
def: "An acetate ester that has formula C21H26N2O3." []
synonym: "17-O-acetylnorajmaline" EXACT [UniProt:]
synonym: "21alpha-hydroxy-22-norajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-O-Acetylnorajmaline" EXACT [KEGG COMPOUND:]
synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAOXSMUPPRUEKF-VFHMDEBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:16791
name: vinorine
alt_id: CHEBI:15310
alt_id: CHEBI:9989
def: "An acetate ester that has formula C21H22N2O2." []
synonym: "22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinorine" EXACT [KEGG COMPOUND:]
synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLDVMRAEPFQOSD-WEOXKLFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:16408
name: vomilenine
alt_id: CHEBI:27312
alt_id: CHEBI:10021
alt_id: CHEBI:15317
def: "An indole alkaloid that is vinorine bearing a hydroxy substituent at position 21." []
synonym: "21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vomilenine" EXACT [KEGG COMPOUND:]
synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BERYBAUEDCRDKM-FDHUPVAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:17372
name: 1,2-dihydrovomilenine
alt_id: CHEBI:503
alt_id: CHEBI:11155
def: "An indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine." []
synonym: "21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-beta-(R)-1,2-Dihydrovomilenine" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRMGJVPVCAJMDJ-OEJJZAABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:17400
name: raucaffricine
alt_id: CHEBI:15016
alt_id: CHEBI:26522
alt_id: CHEBI:8780
def: "A beta-D-glucoside that has formula C27H32N2O8." []
synonym: "(16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Raucaffricine" EXACT [KEGG COMPOUND:]
synonym: "C27H32N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C2=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJPGOJPRNTSHP-ICYIRATMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:38576
name: triazamate
def: "An aryl sulfide that has formula C13H22N4O3S." []
synonym: "ethyl {[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triazuron" RELATED [ChemIDplus:]
synonym: "C13H22N4O3S" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKNFWVNSBIXGLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35550
is_a: CHEBI:47622
is_a: CHEBI:35683

[Term]
id: CHEBI:46916
name: vinyl acetate
def: "An acetate ester that has formula C4H6O2." []
synonym: "ethenyl ethanoate" RELATED [NIST Chemistry WebBook:]
synonym: "acetoxyethene" RELATED [ChemIDplus:]
synonym: "Vinylazetat" RELATED [ChEBI:]
synonym: "acetic acid ethenyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "1-acetoxyethylene" RELATED [ChemIDplus:]
synonym: "Essigsaeurevinylester" RELATED [ChEBI:]
synonym: "vinyl ethanoate" RELATED [ChemIDplus:]
synonym: "vinyl acetate" EXACT [ChemIDplus:]
synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid vinyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Vinylacetat" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47622

[Term]
id: CHEBI:43923
name: methylenecarbonyl group
synonym: "1-oxoethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "METHYLENE CARBONYL GROUP" RELATED [PDBeChem:]
synonym: "C2H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48076
name: acetyloxy group
synonym: "CH3-CO-O-" RELATED [IUPAC:]
synonym: "acetoxy" RELATED [IUPAC:]
synonym: "AcO-" RELATED [ChEBI:]
synonym: "acetyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:46371
name: uracil-6-ylacetic acid
def: "A monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position." []
synonym: "1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidineacetic acid" RELATED [ChemIDplus:]
synonym: "6-Carboxymethyluracil" RELATED [ChemIDplus:]
synonym: "(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQAUNZZEYKWTHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:41383
name: [(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
is_a: CHEBI:55370

[Term]
id: CHEBI:41608
name: \{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl\}acetic acid
is_a: CHEBI:55370

[Term]
id: CHEBI:41707
name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid
is_a: CHEBI:24780
is_a: CHEBI:55370

[Term]
id: CHEBI:41749
name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
is_a: CHEBI:23981
is_a: CHEBI:55370

[Term]
id: CHEBI:41360
name: \{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl\}acetic acid
is_a: CHEBI:23981
is_a: CHEBI:55370

[Term]
id: CHEBI:47182
name: \{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy\}acetic acid
is_a: CHEBI:48588
is_a: CHEBI:35358
is_a: CHEBI:37141
is_a: CHEBI:35689
is_a: CHEBI:26961

[Term]
id: CHEBI:46520
name: (2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)(4-fluorophenyl)acetic acid
is_a: CHEBI:38418
is_a: CHEBI:24129
is_a: CHEBI:37143

[Term]
id: CHEBI:46609
name: (4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl\}-3,4-dihydrophthalazin-1-yl)acetic acid
is_a: CHEBI:38768
is_a: CHEBI:37947
is_a: CHEBI:37143

[Term]
id: CHEBI:49028
name: acetimidic acid
def: "A carboximidic acid that has formula C2H5NO." []
synonym: "acetimidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanimidic acid" RELATED [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48378

[Term]
id: CHEBI:49029
name: N-hydroxyacetimidic acid
def: "A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen." []
synonym: "N-hydroxyethanimidic acid" RELATED [IUPAC:]
synonym: "N-hydroxyacetimidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61398

[Term]
id: CHEBI:48055
name: N-hydroxyacetimidoyl group
synonym: "acetohydroximoyl" RELATED [IUPAC:]
synonym: "CH3C(=N-OH)-" RELATED [IUPAC:]
synonym: "N-hydroxyethanimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:952
name: (2,6-dihydroxyphenyl)acetic acid
def: "A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions." []
synonym: "(2,6-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1c(O)cccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CROCAQYJJNCZQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:28440
is_a: CHEBI:61409

[Term]
id: CHEBI:4876
name: ethacrynic acid
def: "An aromatic ether that has formula C13H12Cl2O4." []
synonym: "acidum etacrynicum" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Crinuryl" RELATED BRAND_NAME [DrugBank:]
synonym: "Edecrina" RELATED BRAND_NAME [DrugBank:]
synonym: "Endecril" RELATED BRAND_NAME [DrugBank:]
synonym: "Methylenebutyrylphenoxyacetic acid" RELATED [DrugBank:]
synonym: "Hidromedin" RELATED BRAND_NAME [DrugBank:]
synonym: "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid" RELATED [ChemIDplus:]
synonym: "Edecril" RELATED BRAND_NAME [DrugBank:]
synonym: "etacrynic acid" RELATED INN [KEGG DRUG:]
synonym: "Uregit" RELATED BRAND_NAME [DrugBank:]
synonym: "acide etacrynique" RELATED INN [ChemIDplus:]
synonym: "acido etacrinico" RELATED INN [ChemIDplus:]
synonym: "Reomax" RELATED BRAND_NAME [DrugBank:]
synonym: "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Otacril" RELATED BRAND_NAME [DrugBank:]
synonym: "Taladren" RELATED BRAND_NAME [DrugBank:]
synonym: "Etacrinic acid" RELATED [DrugBank:]
synonym: "Ethacrynate" RELATED [DrugBank:]
synonym: "Hydromedin" RELATED BRAND_NAME [DrugBank:]
synonym: "Mingit" RELATED BRAND_NAME [DrugBank:]
synonym: "C13H12Cl2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:36683

[Term]
id: CHEBI:45807
name: 2-thienylacetic acid
alt_id: CHEBI:9540
alt_id: CHEBI:45803
def: "A thiophene compound having a carboxymethylene group at the 2-position." []
synonym: "2-thiopheneacetic acid" RELATED [ChEBI:]
synonym: "thiophene-2-acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-(thiophen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiopheneacetic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Thienylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "THIOPHENEACETIC ACID" RELATED [PDBeChem:]
synonym: "C6H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMJRBWINMFUUDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
relationship: is_conjugate_acid_of CHEBI:32403

[Term]
id: CHEBI:51889
name: cyanoacetic acid
synonym: "OC(=O)CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:59660
name: [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid
def: "A sulindac-based non-steroidal anti-inflammatory drug." []
synonym: "[(1Z)-5-fluoro-1-(4-isopropylbenzylidene)-2-methyl-1H-inden-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "K-80003" RELATED [ChEBI:]
synonym: "C22H21FO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1ccc(cc1)\\C=C1\\C(C)=C(CC(O)=O)c2cc(F)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCXBVGNDRYQVJO-GRSHGNNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:60702
name: (2,2,2-trifluoroethoxy)acetic acid
def: "An organofluorine compound consisting of acetic acid carrying a 2-(2,2,2-trifluoroethoxy) substituent." []
synonym: "(2,2,2-trifluoroethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,2,2-trifluoroethoxy)ethanoic acid" RELATED [ChEBI:]
synonym: "(2,2,2-Trifluorethoxy)essigsaeure" RELATED [ChEBI:]
synonym: "C4H5F3O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COCC(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICSOIMDWVVEKBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:28139
name: bis(4-chlorophenyl)acetic acid
alt_id: CHEBI:22891
alt_id: CHEBI:3118
def: "A organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position." []
synonym: "Bis(p-chlorphenyl)essigsaeure" RELATED [ChemIDplus:]
synonym: "Bis(p-chlorophenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "2,2-Bis(4-chlorophenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "Di(p-chlorophenyl)acetic acid" RELATED [ChemIDplus:]
synonym: "Dichlorodiphenylacetic acid" RELATED [ChemIDplus:]
synonym: "p,p'-DDA" RELATED [ChemIDplus:]
synonym: "p,p'-Dichlorodiphenylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "bis(4-chlorophenyl)acetic acid" EXACT [ChEBI:]
synonym: "2,2-Bis(p-chlorophenyl)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "DDA" RELATED [KEGG COMPOUND:]
synonym: "C14H10Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIOCIFXUGBYCJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:25384

[Term]
id: CHEBI:18308
name: acrylic acid
alt_id: CHEBI:19766
alt_id: CHEBI:8487
alt_id: CHEBI:40714
alt_id: CHEBI:35853
alt_id: CHEBI:19768
def: "A monocarboxylic acid that has formula C3H4O2." []
synonym: "Propenoic acid" RELATED [ChemIDplus:]
synonym: "ethylenecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acroleic acid" RELATED [ChemIDplus:]
synonym: "Propenoate" RELATED [KEGG COMPOUND:]
synonym: "Acrylate" RELATED [KEGG COMPOUND:]
synonym: "Vinylformic acid" RELATED [KEGG COMPOUND:]
synonym: "Acrylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Propenoic acid" RELATED [KEGG COMPOUND:]
synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACRYLIC ACID" EXACT [PDBeChem:]
synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:37080

[Term]
id: CHEBI:17610
name: 3-nitroacrylic acid
alt_id: CHEBI:20144
alt_id: CHEBI:1610
alt_id: CHEBI:11863
def: "A monocarboxylic acid that has formula C3H3NO4." []
synonym: "3-nitroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Nitroacrylate" RELATED [KEGG COMPOUND:]
synonym: "C3H3NO4" RELATED FORMULA [ChEBI:]
synonym: "C3H3NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBNRADMGBBUWJK-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58205
is_a: CHEBI:25384

[Term]
id: CHEBI:25219
name: methacrylic acid
def: "A monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group." []
synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylacrylic acid" RELATED [ChemIDplus:]
synonym: "2-methyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "methacrylic acid" EXACT [ChemIDplus:]
synonym: "methylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-methacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Methacrylsaeure" RELATED [ChEBI:]
synonym: "2-Methylpropensaeure" RELATED [ChEBI:]
synonym: "Methakrylsaeure" RELATED [ChEBI:]
synonym: "alpha-methylacrylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylpropenoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylenepropionic acid" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25218
is_a: CHEBI:25384

[Term]
id: CHEBI:27754
name: methacrylyl-CoA
alt_id: CHEBI:19706
alt_id: CHEBI:1208
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid." []
synonym: "S-methacryloyl-coenzyme-A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-methacryloyl-CoA" RELATED [ChEBI:]
synonym: "Methacrylyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Methylacrylyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Methacrylyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylprop-2-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPALUEYCDZWBOV-NDZSKPAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:62500

[Term]
id: CHEBI:63250
name: (Z)-2-hydroxy-3-aminoperacrylic acid
def: "The peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group." []
synonym: "(2Z)-3-amino-2-methylprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-hydroxy-3-aminoperacrylic acid" EXACT [UniProt:]
synonym: "(Z)-2-hydroxy-3-peroxyaminoacrylate" RELATED [SUBMITTER:]
synonym: "C4H7NO3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C(=O)OO)=C\\N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYYSAMFOJRGAMQ-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52094
is_a: CHEBI:50994

[Term]
id: CHEBI:43613
name: (2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
is_a: CHEBI:38830
is_a: CHEBI:25477

[Term]
id: CHEBI:48077
name: acryloyl group
synonym: "prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-CH=CH2" RELATED [IUPAC:]
synonym: "CH2=CH-CO-" RELATED [IUPAC:]
synonym: "acryloyl" RELATED [IUPAC:]
synonym: "C3H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:59892
name: (Z)-3-aminoperacrylic acid
def: "The peracid of (Z)-3-aminoperacrylic acid where the acidic -OH group has been replaced by an -OOH group." []
synonym: "peroxyaminoacrylate" RELATED [ChEBI:]
synonym: "(2Z)-3-aminoprop-2-eneperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5NO3" RELATED FORMULA [ChEBI:]
synonym: "N\\C=C/C(=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQKGFGLGYOHJOG-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52094

[Term]
id: CHEBI:59893
name: (Z)-3-aminoacrylic acid
def: "A monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry." []
synonym: "3-aminoacrylic acid" RELATED [ChEBI:]
synonym: "(2Z)-3-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoacrylic acid" RELATED [ChEBI:]
synonym: "C3H5NO2" RELATED FORMULA [ChEBI:]
synonym: "N\\C=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTLYLLTVENPWFT-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59894

[Term]
id: CHEBI:44897
name: phosphoenolpyruvic acid
alt_id: CHEBI:26055
alt_id: CHEBI:44894
def: "A carboxyalkyl phosphate that has formula C3H5O6P." []
synonym: "Phosphoenolpyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "PEP" RELATED [KEGG COMPOUND:]
synonym: "2-PHOSPHOENOLPYRUVIC ACID" RELATED [PDBeChem:]
synonym: "2-(phosphonooxy)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "2-(phosphonooxy)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHOENOLPYRUVATE" RELATED [PDBeChem:]
synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=C)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58702
relationship: is_conjugate_acid_of CHEBI:18021
is_a: CHEBI:36952

[Term]
id: CHEBI:32815
name: enol-phenylpyruvic acid
alt_id: CHEBI:10548
alt_id: CHEBI:23914
alt_id: CHEBI:23915
def: "A 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position." []
synonym: "2-hydroxy-3-phenylacrylic acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol-Phenylpyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "enol-alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(O)=Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEDGUGJNLNLJSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16815
is_a: CHEBI:49302

[Term]
id: CHEBI:27683
name: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
alt_id: CHEBI:19599
alt_id: CHEBI:1118
def: "A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group." []
synonym: "2-hydroxy-3-(4-hydroxyphenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-(4-hydroxyphenyl)propenoic acid" RELATED [ChEBI:]
synonym: "4,alpha-dihydroxycinnamic acid" RELATED [ChEBI:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQYBCIHRWMPOOF-YVMONPNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:49302

[Term]
id: CHEBI:35868
name: hydroxy monocarboxylic acid
synonym: "hydroxy monocarboxylic acids" RELATED [ChEBI:]
synonym: "hydroxy acid" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:24669

[Term]
id: CHEBI:49302
name: 2-hydroxy monocarboxylic acid
alt_id: CHEBI:19626
alt_id: CHEBI:35967
synonym: "2-hydroxy acid" RELATED [ChEBI:]
synonym: "2-hydroxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:50392
name: atrolactic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C9H10O3." []
synonym: "2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phenyllactic acid" RELATED [ChemIDplus:]
synonym: "alpha-hydroxy-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-methylmandelic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxy-2-phenylpropionic acid" RELATED [ChemIDplus:]
synonym: "alpha-hydroxy-alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWCHELUCVWSRRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302

[Term]
id: CHEBI:40741
name: (S)-atrolactic acid
alt_id: CHEBI:32981
alt_id: CHEBI:40733
def: "An atrolactic acid that has formula C9H10O3." []
synonym: "(2S)-2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ATROLACTIC ACID" EXACT [PDBeChem:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWCHELUCVWSRRS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50392

[Term]
id: CHEBI:16654
name: (R)-4-dehydropantoic acid
alt_id: CHEBI:18670
alt_id: CHEBI:10988
alt_id: CHEBI:329
def: "The 4-dehydro derivative of (R)-pantoic acid." []
synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4-dehydropantoate" RELATED [ChEBI:]
synonym: "(R)-4-dehydropantoic acid" EXACT [UniProt:]
synonym: "(R)-4-Dehydropantoate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)(C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVMPYIKTQSOMHA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57849
is_a: CHEBI:49302

[Term]
id: CHEBI:60647
name: 2-hydroxypentanoic acid
def: "Valeric (pentanoic) acid substituted at the alpha-position by an hydroxy group." []
synonym: "2-Hydroxyvaleric acid" RELATED [ChemIDplus:]
synonym: "alpha-hydroxy-n-valeric acid" RELATED [ChEBI:]
synonym: "alpha-hydroxyvaleric acid" RELATED [ChEBI:]
synonym: "2-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRHWHSJDIILJAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:60630

[Term]
id: CHEBI:17947
name: 3-dehydroquinic acid
alt_id: CHEBI:19997
alt_id: CHEBI:1487
def: "A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group." []
synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Dehydroquinic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Dehydroquinic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32364
is_a: CHEBI:35970
is_a: CHEBI:49302
is_a: CHEBI:35950
is_a: CHEBI:37125

[Term]
id: CHEBI:39414
name: benzilic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C14H12O3." []
synonym: "alpha,alpha-diphenylglycolic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-phenylmandelic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy-2,2-diphenylacetic acid" RELATED [ChemIDplus:]
synonym: "alpha,alpha-diphenyl-alpha-hydroxyacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxy(diphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide diphenylhydroxyacetique" RELATED [ChemIDplus:]
synonym: "diphenylglycolic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-2,2-diphenylacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy-alpha-phenylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Benzilsaeure" RELATED [ChEBI:]
synonym: "C14H12O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKXSKSHDVLQNKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49302

[Term]
id: CHEBI:17375
name: (2S)-2-hydroxy monocarboxylic acid
alt_id: CHEBI:18737
alt_id: CHEBI:378
alt_id: CHEBI:11031
synonym: "(2S)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:]
synonym: "(S)-2-Hydroxyalkanoic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxycarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-hydroxy acid" RELATED [UniProt:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:58123

[Term]
id: CHEBI:60631
name: (S)-2-hydroxy-3-methylbutyric acid
def: "The S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis." []
synonym: "2-Oxyisovalerate" RELATED [SUBMITTER:]
synonym: "(S)-(+)-2-hydroxy-3-methylbutyric acid" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methyl-(S)-(+)-butyric acid" RELATED [ChEBI:]
synonym: "(S)-(+)-2-hydroxy-3-methylbutanoic acid" RELATED [ChEBI:]
synonym: "A-hydroxyisovaleric acid" RELATED [SUBMITTER:]
synonym: "2-Hydroxyisovalerate" RELATED [SUBMITTER:]
synonym: "L-(+)-2-hydroxyisovaleric acid" RELATED [ChEBI:]
synonym: "L-(+)-alpha-hydroxyisovaleric acid" RELATED [ChEBI:]
synonym: "(2S)-2-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17375
relationship: is_conjugate_acid_of CHEBI:744019

[Term]
id: CHEBI:17893
name: (2R)-2-hydroxy monocarboxylic acid
alt_id: CHEBI:10973
alt_id: CHEBI:309
alt_id: CHEBI:18649
def: "A 2-hydroxy monocarboxylic acid having (2R)-configuration." []
synonym: "(2R)-Hydroxy-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:]
synonym: "(R)-2-hydroxyacid" RELATED [UniProt:]
synonym: "(R)-2-Hydroxyacid" RELATED [KEGG COMPOUND:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58314
is_a: CHEBI:49302

[Term]
id: CHEBI:35969
name: 3-hydroxy monocarboxylic acid
synonym: "3-hydroxy acid" RELATED [ChEBI:]
synonym: "3-hydroxy monocarboxylic acids" RELATED [ChEBI:]
synonym: "OC([*])CC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:37035
name: 3-hydroxyhexanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C6H12O3." []
synonym: "3-Hydroxycaproic acid" RELATED [ChemIDplus:]
synonym: "C6H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC(O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:20070

[Term]
id: CHEBI:37049
name: (S)-3-hydroxyhexanoic acid
def: "A 3-hydroxyhexanoic acid that has formula C6H12O3." []
synonym: "(3S)-3-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37035

[Term]
id: CHEBI:38871
name: 3-hydroxybut-2-enoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C4H6O3." []
synonym: "3-hydroxybut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVPCGXUWUBHZBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35969

[Term]
id: CHEBI:38868
name: isopropyl 3-hydroxybut-2-enoate
def: "A carboxylic ester that has formula C7H12O3." []
synonym: "propan-2-yl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)OC(=O)C=C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNFAKZVVPSSMDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:38864
name: propetamphos
def: "A phosphoramidate ester that has formula C10H20NO4PS." []
synonym: "propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:]
synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" RELATED [ChEBI:]
synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:]
synonym: "C10H20NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZNDWPRGXNILMS-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27577
is_a: CHEBI:25708

[Term]
id: CHEBI:35970
name: 4-hydroxy monocarboxylic acid
synonym: "4-hydroxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:16817
name: trans-4-hydroxycyclohexanecarboxylic acid
alt_id: CHEBI:12865
alt_id: CHEBI:27062
alt_id: CHEBI:10715
def: "A 4-hydroxy monocarboxylic acid that has formula C7H12O3." []
synonym: "trans-4-hydroxycyclohexanecarboxylic acid" EXACT [ChEBI:]
synonym: "trans-4-hydroxycyclohexanecarboxylate" RELATED [ChEBI:]
synonym: "trans-4-Hydroxycyclohexanecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCFRWBBJISAZNK-IZLXSQMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35970
relationship: is_conjugate_acid_of CHEBI:57906

[Term]
id: CHEBI:15567
name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid
alt_id: CHEBI:18518
alt_id: CHEBI:10832
alt_id: CHEBI:167
def: "A 4-hydroxy monocarboxylic acid that has formula C7H10O4." []
synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [ChEBI:]
synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT [UniProt:]
synonym: "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H10O4" RELATED FORMULA [ChEBI:]
synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@H](CC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYPXGAVDTZXOLE-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57414
is_a: CHEBI:35970
is_a: CHEBI:47881

[Term]
id: CHEBI:35971
name: 6-hydroxy monocarboxylic acid
synonym: "6-hydroxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:23757
name: dihydrophaseic acid
def: "A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring." []
synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIVFQYWMMJWUCD-VSTJRZLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35971
is_a: CHEBI:37406
is_a: CHEBI:26878
is_a: CHEBI:35681

[Term]
id: CHEBI:23926
name: epi-dihydrophaseic acid
def: "A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring." []
synonym: "(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIVFQYWMMJWUCD-FJBUYRLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37406
is_a: CHEBI:26878
is_a: CHEBI:35681
is_a: CHEBI:35971

[Term]
id: CHEBI:35972
name: dihydroxy monocarboxylic acid
synonym: "dihydroxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:16577
name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid
alt_id: CHEBI:1707
alt_id: CHEBI:11902
alt_id: CHEBI:20232
def: "A dihydroxy monocarboxylic acid that has formula C27H46O4." []
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanic acid" RELATED [ChEBI:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoic acid" RELATED [UniProt:]
synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-HKFUITGCSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:35972
is_a: CHEBI:36843
is_a: CHEBI:36835

[Term]
id: CHEBI:48467
name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid
def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O4." []
synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-RXDNHGQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16577
relationship: is_conjugate_acid_of CHEBI:58750

[Term]
id: CHEBI:48474
name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H80N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-NOMRFMDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15494
relationship: is_conjugate_acid_of CHEBI:58752

[Term]
id: CHEBI:15494
name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:1709
alt_id: CHEBI:20234
alt_id: CHEBI:11903
def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:]
synonym: "C48H80N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-UVNMPUASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23197

[Term]
id: CHEBI:38562
name: fluvastatin
def: "A dihydroxy monocarboxylic acid that has formula C24H26FNO4." []
synonym: "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEBI:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:35972

[Term]
id: CHEBI:38561
name: rel-(3R,5S)-fluvastatin
synonym: "(3R,5S,6E)-rel-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:]
synonym: "fluvastatin" RELATED [ChemIDplus:]
synonym: "rel-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cranoc" RELATED [ChemIDplus:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38562

[Term]
id: CHEBI:5136
name: (3S,5R)-fluvastatin
def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." []
synonym: "Fluvastatin" RELATED [KEGG COMPOUND:]
synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(3S,5R)-fluvastatin" RELATED [ChEBI:]
synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:]
synonym: "C24H26FNO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-JUFISIKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38561

[Term]
id: CHEBI:38565
name: (3R,5S)-fluvastatin
synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(3R,5S)-fluvastatin" RELATED [ChEBI:]
synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:]
synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-MCBHFWOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38561

[Term]
id: CHEBI:38566
name: rel-(3R,5R)-fluvastatin
synonym: "rel-(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38562

[Term]
id: CHEBI:38567
name: (3R,5R)-fluvastatin
def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." []
synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:]
synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-FUTHQCHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38566

[Term]
id: CHEBI:38568
name: (3S,5S)-fluvastatin
def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." []
synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-VVZAMHAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38566

[Term]
id: CHEBI:14737
name: pantoic acid
def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." []
synonym: "Pantoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pantoate" RELATED [KEGG COMPOUND:]
synonym: "pantoate" RELATED [UniProt:]
synonym: "2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)C(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35972

[Term]
id: CHEBI:18697
name: (R)-pantoic acid
def: "A pantoic acid that has formula C6H12O4." []
synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14737
relationship: is_conjugate_acid_of CHEBI:15980

[Term]
id: CHEBI:16719
name: (R)-pantolactone
alt_id: CHEBI:18698
alt_id: CHEBI:11007
alt_id: CHEBI:18699
alt_id: CHEBI:351
def: "A butan-4-olide that has formula C6H10O3." []
synonym: "(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(R)-pantoyl lactone" RELATED [ChEBI:]
synonym: "(R)-pantolactone" EXACT [ChEBI:]
synonym: "(R)-Pantolactone" EXACT [KEGG COMPOUND:]
synonym: "(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone" RELATED [KEGG COMPOUND:]
synonym: "(R)-Pantoyl lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)COC(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SERHXTVXHNVDKA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950

[Term]
id: CHEBI:61291
name: (R)-4-phosphopantoic acid
def: "A carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid." []
synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVZWVVFMSSSVKX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:61294

[Term]
id: CHEBI:17094
name: 2-dehydropantoic acid
alt_id: CHEBI:19545
alt_id: CHEBI:1071
def: "An oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group." []
synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketopantoic acid" RELATED [ChEBI:]
synonym: "2-Dehydropantoate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11561
is_a: CHEBI:35871
is_a: CHEBI:35868

[Term]
id: CHEBI:18395
name: 2-dehydropantolactone
alt_id: CHEBI:11562
alt_id: CHEBI:19546
alt_id: CHEBI:4552
def: "A tetrahydrofurandione that has formula C6H8O3." []
synonym: "4,4-dimethyl-4,5-dihydrofuran-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydro-4,4-dimethyl-2,3-Furandione" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydropantolactone" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydropantoyl lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)COC(=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRTOQFBQOFIFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47022

[Term]
id: CHEBI:3558
name: cerivastatin
alt_id: CHEBI:503465
def: "(3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." []
synonym: "Cerivastatin" EXACT [KEGG COMPOUND:]
synonym: "cerivastatin acid" RELATED [ChEBI:]
synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:]
synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerivastatin" RELATED INN [ChemIDplus:]
synonym: "(3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:]
synonym: "(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEMBL:]
synonym: "C26H34FNO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:406059

[Term]
id: CHEBI:61409
name: dihydroxyphenylacetic acid
alt_id: CHEBI:23787
def: "A dihydroxy monocarboxylic acid consisting of phenylacetic acid having two phenolic hydroxy substituents." []
synonym: "dihydroxyphenylacetic acids" RELATED [ChEBI:]
is_a: CHEBI:35972

[Term]
id: CHEBI:36123
name: cyclitol carboxylic acid
synonym: "cyclitol carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:35868
is_a: CHEBI:33654

[Term]
id: CHEBI:26493
name: quinic acid
def: "A cyclitol carboxylic acid." []
is_a: CHEBI:36123
relationship: is_conjugate_acid_of CHEBI:26490

[Term]
id: CHEBI:17521
name: (-)-quinic acid
alt_id: CHEBI:26492
alt_id: CHEBI:8715
def: "A quinic acid that has formula C7H12O6." []
synonym: "D-Quinic acid" RELATED [ChemIDplus:]
synonym: "(-)-Quinic acid" EXACT [IUBMB:]
synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kinic acid" RELATED [KEGG COMPOUND:]
synonym: "Quinic acid" RELATED [KEGG COMPOUND:]
synonym: "Chinic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29751
is_a: CHEBI:26493

[Term]
id: CHEBI:16384
name: trans-5-O-caffeoyl-D-quinic acid
alt_id: CHEBI:10717
alt_id: CHEBI:27064
alt_id: CHEBI:12867
alt_id: CHEBI:31333
def: "A cyclitol carboxylic acid that has formula C16H18O9." []
synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [IUPAC:]
synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [KEGG COMPOUND:]
synonym: "Caffeoyl quinic acid" RELATED [KEGG COMPOUND:]
synonym: "C16H18O9" RELATED FORMULA [ChEBI:]
synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57754
is_a: CHEBI:36123

[Term]
id: CHEBI:15937
name: trans-5-O-(4-coumaroyl)-D-quinic acid
alt_id: CHEBI:32351
alt_id: CHEBI:12866
alt_id: CHEBI:10716
alt_id: CHEBI:27063
def: "The 5-O-(4-coumaroyl) derivative of (-)-quinic acid." []
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Coumaroyl quinic acid" RELATED [KEGG COMPOUND:]
synonym: "trans-5-O-(4-Coumaroyl)-D-quinate" RELATED [KEGG COMPOUND:]
synonym: "trans-5-O-(4-coumaroyl)-D-quinate" RELATED [ChEBI:]
synonym: "C16H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57575
is_a: CHEBI:26493

[Term]
id: CHEBI:36124
name: (+)-quinic acid
def: "A quinic acid that has formula C7H12O6." []
synonym: "(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-DRMQKGJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26493

[Term]
id: CHEBI:521393
name: 3,5-di-O-caffeoyl-muco-quinic acid
def: "muco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid." []
synonym: "(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-di-O-caffeoyl-muco-quinic acid" EXACT [ChEMBL:]
synonym: "C25H24O12" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](C[C@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRZBCHWVBQOTNZ-JFZVQIRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36123

[Term]
id: CHEBI:18402
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
alt_id: CHEBI:1698
alt_id: CHEBI:11898
alt_id: CHEBI:11897
alt_id: CHEBI:20219
alt_id: CHEBI:20220
def: "A 12alpha-hydroxy steroid that has formula C27H46O5." []
synonym: "3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate" RELATED [ChEBI:]
synonym: "C27H46O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-VCVMUKOKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:35868
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846

[Term]
id: CHEBI:48043
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." []
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:]
synonym: "C27H46O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18402
relationship: is_conjugate_acid_of CHEBI:58734

[Term]
id: CHEBI:48044
name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." []
synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta,7alpha,12alpha,25S)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:]
synonym: "C27H46O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-TVOMGIAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18402

[Term]
id: CHEBI:15493
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:1699
alt_id: CHEBI:11899
alt_id: CHEBI:20222
def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A." []
synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A" RELATED [JCBN:]
synonym: "3,7,12-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChemIDplus:]
synonym: "trihydroxycoprostanoyl-CoA" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-" RELATED [ChemIDplus:]
synonym: "Thca-CoA" RELATED [ChemIDplus:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:]
synonym: "3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:]
synonym: "3,7,12-Trihydroxycholestan-26-oyl-coa" RELATED [ChemIDplus:]
synonym: "S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate" RELATED [ChemIDplus:]
synonym: "THCA-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:]
synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:63001
is_a: CHEBI:23197

[Term]
id: CHEBI:37643
name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration." []
synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" EXACT [ChEBI:]
synonym: "(25S)-3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:]
synonym: "(25S)-THCA-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-SEGQUPMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15493

[Term]
id: CHEBI:37642
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration." []
synonym: "(25R)-THCA-CoA" RELATED [ChEBI:]
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(25R)-3,7,12-trihydroxycoprostanoyl-CoA" RELATED [ChEBI:]
synonym: "(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-FJWDCHQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15493
relationship: is_conjugate_acid_of CHEBI:58677

[Term]
id: CHEBI:20244
name: 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid
def: "A hydroxy monocarboxylic acid that has formula C29H48O3." []
synonym: "3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQFZKTIHSICSPG-HBQODBAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:36836

[Term]
id: CHEBI:37125
name: 5-hydroxy monocarboxylic acid
synonym: "5-hydroxy monocarboxylic acid" EXACT [ChEBI:]
synonym: "5-hydroxy monocarboxylic acids" RELATED [ChEBI:]
synonym: "5-hydroxy acid" RELATED [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:37377
name: 2-hydroxycyclohexanecarboxylic acid
def: "A hydroxy monocarboxylic acid that has formula C7H12O3." []
synonym: "2-hydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O3" RELATED FORMULA [ChEBI:]
synonym: "OC1CCCCC1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNKAANHOVFZAMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:37379
name: 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid
def: "A hydroxy monocarboxylic acid that has formula C10H16O3." []
synonym: "2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C(O)C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYINPIFJBYJQKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:48736
name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid
def: "A 24-hydroxy steroid that has formula C27H46O5." []
synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid" RELATED [ChEBI:]
synonym: "C27H46O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCVJTZAENNGXTM-OYCVBOJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:35868
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:27403
name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:20225
alt_id: CHEBI:1701
def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZBMUAIJWNJARR-LUAYSRQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23197

[Term]
id: CHEBI:48742
name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid
def: "A 24-hydroxy steroid that has formula C27H46O6." []
synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoic acid" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAYYTQMQTAKHRM-QDVPYJSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:35868

[Term]
id: CHEBI:52050
name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
def: "A 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O21P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [SUBMITTER:]
synonym: "C48H80N7O21P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXHZOQNODUPJKC-MTLGCJAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27458
relationship: is_conjugate_acid_of CHEBI:59807

[Term]
id: CHEBI:18446
name: (+)-cucurbic acid
def: "A hydroxy monocarboxylic acid that has formula C12H20O3." []
synonym: "(3R,6S,7S)-cucurbic acid" RELATED [ChEBI:]
synonym: "{(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYSGIJUGUGJIPS-UOMVISFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:20719
name: 6-epi-7-isocucurbic acid
is_a: CHEBI:35868

[Term]
id: CHEBI:15566
name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
alt_id: CHEBI:164
alt_id: CHEBI:10831
alt_id: CHEBI:18516
def: "A hydroxy monocarboxylic acid that has formula C7H12O4." []
synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT [UniProt:]
synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" RELATED [ChEBI:]
synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTPROPUVXIZJPL-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57413
is_a: CHEBI:35868

[Term]
id: CHEBI:60872
name: leucodopachrome
def: "Indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2." []
synonym: "L-2-carboxy-2,3-dihydro-5,6-dihydroxyindole" RELATED [SUBMITTER:]
synonym: "(S)-2-carboxy-5,6-dihydroxyindoline" RELATED [ChEBI:]
synonym: "cyclodopa" RELATED [SUBMITTER:]
synonym: "(S)-5,6-dihydroxyindoline-2-carboxylic acid" RELATED [ChEBI:]
synonym: "(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leukodopachrome" RELATED [ChemIDplus:]
synonym: "C9H9NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDWYRSDDJVCWPB-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:35868

[Term]
id: CHEBI:61024
name: cyclobutyrol
def: "A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring." []
synonym: "ciclobutirol" RELATED INN [ChemIDplus:]
synonym: "alpha-(1-hydroxycyclohexyl)butyric acid" RELATED [ChemIDplus:]
synonym: "2-(1-hydroxycyclohexyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclobutyrolum" RELATED INN [ChemIDplus:]
synonym: "(RS)-2-(1-Hydroxycyclohexyl)buttersaeure" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-alpha-ethylcyclohexylacetic acid" RELATED [ChemIDplus:]
synonym: "alpha-ethyl-1-hydroxycyclohexaneacetic acid" RELATED [ChemIDplus:]
synonym: "1-Cyclohexanol-alpha-butyric acid" RELATED [ChemIDplus:]
synonym: "cyclobutyral" RELATED [ChEBI:]
synonym: "cyclobutyrol" RELATED INN [ChemIDplus:]
synonym: "C10H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(C(O)=O)C1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIVFTEMPSCMWDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:62406
name: 3-hydroxydecanoyl-3-hydroxydecanoic acid
def: "A carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid." []
synonym: "3-[(3-hydroxydecanoyl)oxy]decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H38O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPAFAWFRTWCSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35868
is_a: CHEBI:33308
relationship: is_conjugate_acid_of CHEBI:62239

[Term]
id: CHEBI:35871
name: oxo monocarboxylic acid
def: "Any monocarboxylic acid having at least one additional oxo functional group." []
synonym: "oxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:25754

[Term]
id: CHEBI:35910
name: 2-oxo monocarboxylic acid
alt_id: CHEBI:13594
alt_id: CHEBI:13195
alt_id: CHEBI:19736
alt_id: CHEBI:11634
alt_id: CHEBI:35909
alt_id: CHEBI:1238
def: "Any monocarboxylic acid having a 2-oxo substituent." []
synonym: "2-oxo monocarboxylic acids" RELATED [ChEBI:]
synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo acid" RELATED [UniProt:]
synonym: "2-Oxo acid" RELATED [KEGG COMPOUND:]
synonym: "C2HO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35179
is_a: CHEBI:35871

[Term]
id: CHEBI:50260
name: 5-methylthio-2-oxopentanoic acid
def: "A 2-oxo monocarboxylic acid that has formula C6H10O3S." []
synonym: "5-(methylsulfanyl)-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPJMAJLPWRBNBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:58815

[Term]
id: CHEBI:58133
name: 3-(imidazol-5-yl)pyruvate
def: "The conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3." []
synonym: "3-(imidazol-5-yl)pyruvate(1-)" RELATED [ChEBI:]
synonym: "3-(imidazol-5-yl)pyruvate anion" RELATED [ChEBI:]
synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1cnc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEJNWEREQWMOHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17406
is_a: CHEBI:35910

[Term]
id: CHEBI:62604
name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
def: "A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group." []
synonym: "4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35904
is_a: CHEBI:35910
is_a: CHEBI:38836

[Term]
id: CHEBI:62605
name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry." []
synonym: "(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)\\C=C/c1sc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62604
relationship: is_conjugate_acid_of CHEBI:23297

[Term]
id: CHEBI:62606
name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
def: "A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry." []
synonym: "(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)\\C=C\\c1sc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSURGFUIIZATMZ-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62604
relationship: is_conjugate_acid_of CHEBI:27056

[Term]
id: CHEBI:17667
name: 3-hydroxy-3-methyl-2-oxobutanoic acid
alt_id: CHEBI:1522
def: "A 2-oxo monocarboxylic acid that has formula C5H8O4." []
synonym: "3-hydroxy-3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxo-3-hydroxyisovaleric acid" RELATED [ChEBI:]
synonym: "3-Hydroxy-3-methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNOPJXBPONYBLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:11812

[Term]
id: CHEBI:47881
name: 3-oxo monocarboxylic acid
alt_id: CHEBI:1619
alt_id: CHEBI:13600
alt_id: CHEBI:35949
synonym: "3-oxo monocarboxylic acids" RELATED [ChEBI:]
synonym: "3-Oxo acid" RELATED [KEGG COMPOUND:]
synonym: "C3H2O3R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35871

[Term]
id: CHEBI:28759
name: 3-oxo-3-phenylpropionic acid
alt_id: CHEBI:3036
def: "A 3-oxo monocarboxylic acid that has formula C9H8O3." []
synonym: "3-keto-3-phenylpropionic acid" RELATED [ChemIDplus:]
synonym: "benzoylacetic acid" RELATED [ChEBI:]
synonym: "3-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:22731
is_a: CHEBI:47881

[Term]
id: CHEBI:27388
name: benzoylacetyl-CoA
alt_id: CHEBI:22732
alt_id: CHEBI:3037
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-3-phenylpropionyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-oxo-3-phenylpropionyl-CoA" RELATED [ChEBI:]
synonym: "Benzoylacetyl-Coenzyme A" RELATED [UM-BBD:]
synonym: "Benzoyl acetyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "Benzoyl acetyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHDPIYICCBKNNJ-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:35950
name: 4-oxo monocarboxylic acid
synonym: "4-oxo acid" RELATED [ChEBI:]
synonym: "4-oxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:31599
name: fenbufen
def: "A 4-oxo monocarboxylic acid that has formula C16H14O3." []
synonym: "4-biphenyl-4-yl-4-oxobutanoic acid" RELATED [ChEBI:]
synonym: "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-biphenylylcarbonyl)propionic acid" RELATED [ChemIDplus:]
synonym: "gamma-oxo(1,1'-biphenyl)-4-butanoic acid" RELATED [ChemIDplus:]
synonym: "4-(4-biphenylyl)-4-oxobutyric acid" RELATED [ChemIDplus:]
synonym: "Fenbufen" EXACT [KEGG DRUG:]
synonym: "3-(4-phenylbenzoyl)propionic acid" RELATED [ChemIDplus:]
synonym: "C16H14O3" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPAKPRAICRBAOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:35950

[Term]
id: CHEBI:46099
name: traseolide
def: "A synthetic musk fragrance and hydrophobic hapten with an indane core." []
synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid" RELATED [PDB:]
synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid" RELATED [ChEBI:]
synonym: "TRAZEOLIDE" RELATED [PDBeChem:]
synonym: "4-[(2S,3S)-3-isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3-carboxy-1-oxo-1-propyl)-1,1,2,6-tetramethyl-3-isopropylindane" RELATED [ChEBI:]
synonym: "C20H28O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUTXECPABXNXPU-DJJJIMSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46940
is_a: CHEBI:35950

[Term]
id: CHEBI:35951
name: dioxo monocarboxylic acid
alt_id: CHEBI:52871
def: "Any monocarboxylic acid containing two ketonic or aldehydic oxo groups." []
synonym: "dioxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:2424
name: acetylpyruvic acid
def: "A dioxo monocarboxylic acid that has formula C5H6O4." []
synonym: "Acetylpyruvate" RELATED [KEGG COMPOUND:]
synonym: "2,4-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dioxovaleric acid" RELATED [ChemIDplus:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNRQTHVKJQUDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:15360

[Term]
id: CHEBI:16558
name: triacetic acid
alt_id: CHEBI:9659
alt_id: CHEBI:15253
def: "A dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions." []
synonym: "3,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triacetate" RELATED [KEGG COMPOUND:]
synonym: "triacetic acid" EXACT [UniProt:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILJSQTXMGCGYMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:57814

[Term]
id: CHEBI:53050
name: trimellitic anhydride
def: "A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position." []
synonym: "Trimellic acid anhydride" RELATED [ChemIDplus:]
synonym: "Trimellic acid 1,2-anhydride" RELATED [ChemIDplus:]
synonym: "1,3-Dioxo-5-phthalancarboxylic acid" RELATED [ChemIDplus:]
synonym: "Anhydrotrimellitic acid" RELATED [ChemIDplus:]
synonym: "Trimellitic acid anhydride" RELATED [ChemIDplus:]
synonym: "1,2,4-Benzenetricarboxylic acid 1,2-anhydride" RELATED [ChemIDplus:]
synonym: "Anhydrotrimellic acid" RELATED [ChemIDplus:]
synonym: "Trimellitic acid 1,2-anhydride" RELATED [ChemIDplus:]
synonym: "1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-Benzenetricarboxylic acid anhydride" RELATED [ChemIDplus:]
synonym: "Benzene-1,2,4-tricarboxylic-1,2-anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride" RELATED [ChemIDplus:]
synonym: "4-Carboxyphthalic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "Trimellitic acid cyclic 1,2-anhydride" RELATED [ChemIDplus:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "TMAN" RELATED [NIST Chemistry WebBook:]
synonym: "Trimellitic anhydride" EXACT [ChemIDplus:]
synonym: "1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid" RELATED [ChemIDplus:]
synonym: "C9H4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2C(=O)OC(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRPWOOOHEPICQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:35951
is_a: CHEBI:38831

[Term]
id: CHEBI:35952
name: 5-oxo monocarboxylic acid
synonym: "5-oxo acid" RELATED [ChEBI:]
synonym: "5-oxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:35960
name: 6-oxo monocarboxylic acid
synonym: "6-oxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:35983
name: 7-oxo monocarboxylic acid
synonym: "7-oxo monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:39157
name: trichostatic acid
def: "A 7-oxo monocarboxylic acid that has formula C17H21NO3." []
synonym: "trichostatic acid" EXACT [ChemIDplus:]
synonym: "(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid" RELATED [ChemIDplus:]
synonym: "(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-WKWSCTOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35983

[Term]
id: CHEBI:39158
name: (R)-trichostatic acid
def: "A trichostatic acid that has formula C17H21NO3." []
synonym: "(+)-Trichostatsaeure" RELATED [ChEBI:]
synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-trichostatic acid" RELATED [ChEBI:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-QEQCGCAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39157

[Term]
id: CHEBI:39159
name: (S)-trichostatic acid
def: "A trichostatic acid that has formula C17H21NO3." []
synonym: "(-)-trichostatic acid" RELATED [ChEBI:]
synonym: "(-)-Trichostatsaeure" RELATED [ChEBI:]
synonym: "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-LEJRBOCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39157

[Term]
id: CHEBI:36553
name: trioxo monocarboxylic acid
synonym: "trioxo monocarboxylic acids" RELATED [ChEBI:]
synonym: "trioxo monocarboxylic acid" EXACT [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:36554
name: 2,4,6-trioxoheptanoic acid
def: "A trioxo monocarboxylic acid that has formula C7H805." []
synonym: "2,4,6-trioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H805" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAKFRAZWNDUNDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36553
relationship: is_conjugate_acid_of CHEBI:19338

[Term]
id: CHEBI:37375
name: 2-oxocyclohexanecarboxylic acid
def: "An oxo monocarboxylic acid that has formula C7H10O3." []
synonym: "2-carboxycyclohexanone" RELATED [ChEBI:]
synonym: "2-ketocyclohexanecarboxylic acid" RELATED [ChEBI:]
synonym: "2-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POROIMOHDIEBBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:18292
name: jasmonic acid
alt_id: CHEBI:18487
alt_id: CHEBI:14486
alt_id: CHEBI:95
def: "An oxo monocarboxylic acid that has formula C12H18O3." []
synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB:]
synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID MAPS:]
synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI:]
synonym: "(-)-jasmonic acid" RELATED [ChEBI:]
synonym: "(-)-Jasmonic acid" RELATED [KEGG COMPOUND:]
synonym: "Jasmonate" RELATED [KEGG COMPOUND:]
synonym: "Jasmonic acid" EXACT [KEGG COMPOUND:]
synonym: "C12H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871
relationship: is_conjugate_acid_of CHEBI:58431

[Term]
id: CHEBI:37420
name: 12-hydroxyjasmonic acid
def: "An oxo carboxylic acid that has formula C12H18O4." []
synonym: "(-)-12-hydroxyjasmonic acid" RELATED [ChEBI:]
synonym: "(1R,2R)-12-hydroxyjasmonic acid" RELATED [ChEBI:]
synonym: "{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O4" RELATED FORMULA [ChEBI:]
synonym: "OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZGFUGXQKMEMOO-BSANDHCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754

[Term]
id: CHEBI:37419
name: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside
alt_id: CHEBI:27169
alt_id: CHEBI:9772
def: "A beta-D-glucoside that has formula C18H28O9." []
synonym: "{(1R,2R)-2-[(2Z)-5-(beta-D-glucopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tuberonic acid glucoside" RELATED [KEGG COMPOUND:]
synonym: "C18H28O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1O[C@@H](OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUTMEENBPQXSKZ-XHNXTXELSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:38152
name: (-)-11-hydroxy-9,10-dihydrojasmonic acid
alt_id: CHEBI:37435
alt_id: CHEBI:18470
def: "A dihydrojasmonic acid that has formula C12H20O4." []
synonym: "[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJPORBFEYXKGKA-VXRWAFEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25754
is_a: CHEBI:23747

[Term]
id: CHEBI:18471
name: (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside
def: "A beta-D-glucoside that has formula C18H30O9." []
synonym: "{(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O9" RELATED FORMULA [ChEBI:]
synonym: "CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPYZJXJBZOQDGA-XGNCEZCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:52464
name: jasmonate ester
alt_id: CHEBI:24935
alt_id: CHEBI:50757
synonym: "jasmonate ester" EXACT [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:15929
name: methyl (-)-jasmonate
alt_id: CHEBI:14602
alt_id: CHEBI:25243
alt_id: CHEBI:6879
def: "A jasmonate ester that has formula C13H20O3." []
synonym: "methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester" RELATED [ChEBI:]
synonym: "methyl (-)-jasmonate" EXACT [ChEBI:]
synonym: "Methyl jasmonate" RELATED [KEGG COMPOUND:]
synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEWDNTWNSAZUDX-WQMVXFAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52464

[Term]
id: CHEBI:25242
name: methyl (+)-7-isojasmonate
def: "A jasmonate ester that has formula C13H20O3." []
synonym: "methyl 7-epi-jasmonate" RELATED [ChEBI:]
synonym: "(3R,7S)-Methyl jasmonate" RELATED [ChEBI:]
synonym: "(+)-7-isojasmonic acid methyl ester" RELATED [ChEBI:]
synonym: "(1R,2S)-Methyl jasmonate" RELATED [ChEBI:]
synonym: "methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEWDNTWNSAZUDX-KWKBKKAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52464

[Term]
id: CHEBI:23730
name: 5-oxo-2-furylacetic acid
is_a: CHEBI:35871
is_a: CHEBI:50523

[Term]
id: CHEBI:16106
name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
alt_id: CHEBI:19344
alt_id: CHEBI:905
alt_id: CHEBI:11437
def: "A 5-oxo-2-furylacetic acid that has formula C6H4Cl2O4." []
synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:]
synonym: "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [UniProt:]
synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNYNGUYSDYOCLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:57641
is_a: CHEBI:23730

[Term]
id: CHEBI:17337
name: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
alt_id: CHEBI:19499
alt_id: CHEBI:11539
alt_id: CHEBI:1039
def: "A 5-oxo-2-furylacetic acid that has formula C6H5ClO4." []
synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:]
synonym: "2-chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [ChEBI:]
synonym: "2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid" RELATED [UniProt:]
synonym: "5-Chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "2-Chloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGZZDRVKIXVYEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:58109
is_a: CHEBI:23730

[Term]
id: CHEBI:18080
name: 5-oxo-2,5-dihydro-2-furylacetic acid
alt_id: CHEBI:12150
alt_id: CHEBI:11450
alt_id: CHEBI:934
alt_id: CHEBI:19379
def: "A 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position." []
synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-2,5-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "Muconolactone" RELATED [KEGG COMPOUND:]
synonym: "2,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-4-hydroxyisocrotonolactone" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58372
is_a: CHEBI:23730

[Term]
id: CHEBI:48068
name: (S)-5-oxo-2,5-dihydro-2-furylacetic acid
alt_id: CHEBI:39431
alt_id: CHEBI:34016
def: "The (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid." []
synonym: "(S)-5-oxo-2,5-dihydrofuran-2-acetic acid" RELATED [UniProt:]
synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Muconolactone" RELATED [KEGG COMPOUND:]
synonym: "(S)-5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58736
is_a: CHEBI:18080

[Term]
id: CHEBI:48069
name: (R)-5-oxo-2,5-dihydro-2-furylacetic acid
def: "A 5-oxo-2,5-dihydro-2-furylacetic acid that has formula C6H6O4." []
synonym: "[(2R)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18080

[Term]
id: CHEBI:16993
name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
alt_id: CHEBI:19493
alt_id: CHEBI:1033
alt_id: CHEBI:19491
alt_id: CHEBI:11534
def: "A 5-oxo-2-furylacetic acid having a carboxy group at the 2-position." []
synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxymuconolactone" RELATED [ChemIDplus:]
synonym: "2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid" RELATED [ChemIDplus:]
synonym: "4-Carboxymuconolactone" RELATED [KEGG COMPOUND:]
synonym: "5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "gamma-Carboxymuconolactone" RELATED [KEGG COMPOUND:]
synonym: "gamma-carboxymuconolactone" RELATED [ChEBI:]
synonym: "4-carboxymuconolactone" RELATED [ChEBI:]
synonym: "5-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:]
synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid" EXACT [UniProt:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36055
relationship: is_conjugate_acid_of CHEBI:57979
is_a: CHEBI:23730

[Term]
id: CHEBI:49030
name: (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
def: "The (R)-enantiomer of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." []
synonym: "(2R)-2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16993
relationship: is_conjugate_acid_of CHEBI:58771

[Term]
id: CHEBI:16989
name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid
alt_id: CHEBI:19971
alt_id: CHEBI:1464
alt_id: CHEBI:11759
def: "A furoic acid that has formula C7H6O6." []
synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:]
synonym: "3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid" RELATED [UniProt:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1OC(=O)C=C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUXSMUBBURPLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36055
relationship: is_conjugate_acid_of CHEBI:57976
is_a: CHEBI:23730

[Term]
id: CHEBI:18267
name: 5-oxo-4,5-dihydro-2-furylacetic acid
alt_id: CHEBI:11923
alt_id: CHEBI:20269
alt_id: CHEBI:11871
alt_id: CHEBI:1239
def: "A 5-oxo-2-furylacetic acid that has formula C6H6O4." []
synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-4,5-dihydrofuran-2-acetate" RELATED [ChEBI:]
synonym: "3-oxoadipate enol-lactone" RELATED [ChEBI:]
synonym: "5-Oxo-4,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "2-Oxo-2,3-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "4,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:]
synonym: "3-Oxoadipate enol-lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPEHSARSWGDCEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58425
is_a: CHEBI:23730

[Term]
id: CHEBI:28947
name: (5-oxo-3-sulfo-2,5-dihydrofuran-2-yl)acetic acid
alt_id: CHEBI:1939
synonym: "OC(=O)CC1OC(=O)C=C1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O7S/c7-5(8)1-3-4(14(10,11)12)2-6(9)13-3/h2-3H,1H2,(H,7,8)(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRAFSMMGYHQWKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:23730

[Term]
id: CHEBI:16766
name: 4-carboxymethyl-4-methylbut-2-en-1,4-olide
alt_id: CHEBI:11971
alt_id: CHEBI:1799
alt_id: CHEBI:20329
alt_id: CHEBI:20448
def: "A 5-oxo-2-furylacetic acid having a 4-methyl substituent." []
synonym: "5-carboxymethyl-5-methylfuran-2(5H)-one" RELATED [ChEBI:]
synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylmuconolactone" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "4-methylmuconolactone" RELATED [ChEBI:]
synonym: "4-methylmuconolactone" RELATED [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(CC(O)=O)OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIKLRROSHXQNFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23730
relationship: is_conjugate_acid_of CHEBI:57888

[Term]
id: CHEBI:16754
name: 4-carboxymethyl-3-methylbut-2-en-1,4-olide
alt_id: CHEBI:11970
alt_id: CHEBI:1798
alt_id: CHEBI:20328
def: "A 5-oxo-2-furylacetic acid having a 3-methyl substituent." []
synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-carboxymethyl-4-methylfuran-2(5H)-one" RELATED [ChEBI:]
synonym: "3-Methylmuconolactone" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "3-methylmuconolactone" RELATED [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)OC1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEVIPDDAUJTCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23730
relationship: is_conjugate_acid_of CHEBI:57883

[Term]
id: CHEBI:18472
name: (-)-12-hydroxy-9,10-dihydrojasmonic acid
def: "A dihydrojasmonic acid that has formula C12H20O4." []
synonym: "[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid" RELATED [ChEBI:]
synonym: "C12H20O4" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXFKEAKOXUOQGN-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23747
is_a: CHEBI:35871

[Term]
id: CHEBI:19208
name: 1R-(1alpha,2alpha(Z))-tuberonic acid
is_a: CHEBI:35871

[Term]
id: CHEBI:20149
name: 3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid
is_a: CHEBI:35871

[Term]
id: CHEBI:24936
name: jasmonic acid conjugate
is_a: CHEBI:35871

[Term]
id: CHEBI:23747
name: dihydrojasmonic acid
is_a: CHEBI:35871

[Term]
id: CHEBI:18436
name: (+)-9,10-dihydrojasmonic acid
def: "A dihydrojasmonic acid that has formula C12H20O3." []
synonym: "[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-dihydrojasmonic acid" RELATED [ChEBI:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQEYTAGBXNEUQL-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23747
is_a: CHEBI:25754

[Term]
id: CHEBI:18473
name: (-)-9,10-dihydrojasmonic acid
def: "A dihydrojasmonic acid that has formula C12H20O3." []
synonym: "(-)-dihydrojasmonic acid" RELATED [ChEBI:]
synonym: "2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" RELATED [ChEBI:]
synonym: "[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQEYTAGBXNEUQL-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23747
is_a: CHEBI:25754

[Term]
id: CHEBI:18474
name: (-)-9,10-dihydrojasmonic acid glucosyl ester
is_a: CHEBI:23747

[Term]
id: CHEBI:61237
name: 3-methylflavone-8-carboxylic acid
def: "A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group." []
synonym: "3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid" RELATED [ChemIDplus:]
synonym: "8-carboxy-3-methylflavone" RELATED [ChemIDplus:]
synonym: "3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H12O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMMBBZOSQNLLMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24043
is_a: CHEBI:35871

[Term]
id: CHEBI:5088
name: flavoxate
def: "A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol." []
synonym: "flavoxato" RELATED INN [ChemIDplus:]
synonym: "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flavoxate" EXACT [KEGG COMPOUND:]
synonym: "flavoxate" RELATED INN [ChemIDplus:]
synonym: "beta-piperidinoethyl 3-methylflavone-8-carboxylate" RELATED [ChEBI:]
synonym: "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate" RELATED [ChemIDplus:]
synonym: "2-piperidinoethyl 3-methylflavone-8-carboxylate" RELATED [ChEBI:]
synonym: "2-(1-piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "flavoxatum" RELATED INN [ChemIDplus:]
synonym: "C24H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:24043
is_a: CHEBI:33308
is_a: CHEBI:50996
relationship: is_conjugate_base_of CHEBI:61236

[Term]
id: CHEBI:18844
name: 1'-deoxyabscisic acid
def: "A monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen." []
synonym: "(+-)-1'-deoxyabscisic acid" RELATED [ChEBI:]
synonym: "(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCRACOPGPMPSHN-LXGGSRJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:35871

[Term]
id: CHEBI:20764
name: 7'-hydroxyabscisic acid
def: "An oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group." []
synonym: "(+-)-7'-hydroxyabscisic acid" RELATED [ChEBI:]
synonym: "(2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(CO)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGHRCSAIMSBFLK-IGTFLHFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35871
is_a: CHEBI:15734
is_a: CHEBI:26878

[Term]
id: CHEBI:23931
name: epoxy monocarboxylic acid
def: "Monocarboxylic acids containing at least one epoxy group." []
synonym: "epoxy monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:15627
name: thromboxane A2
alt_id: CHEBI:18589
alt_id: CHEBI:26993
alt_id: CHEBI:9575
alt_id: CHEBI:10915
def: "A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation." []
synonym: "TXA2" RELATED [ChEBI:]
synonym: "9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid" RELATED [LIPID MAPS:]
synonym: "TXA-2" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate" RELATED [KEGG COMPOUND:]
synonym: "Thromboxane A2" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23931
is_a: CHEBI:36088
relationship: is_conjugate_acid_of CHEBI:57445

[Term]
id: CHEBI:36055
name: furoic acid
def: "A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any of the four available ring positions." []
synonym: "furoic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:24129

[Term]
id: CHEBI:30845
name: 2-furoic acid
alt_id: CHEBI:19583
alt_id: CHEBI:1101
alt_id: CHEBI:42470
def: "A furoic acid having the carboxylic acid group located at position 2." []
synonym: "alpha-furoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Furan-2-carbonsaeure" RELATED [ChEBI:]
synonym: "2-carboxyfuran" RELATED [NIST Chemistry WebBook:]
synonym: "2-furoic acid" EXACT [IUPAC:]
synonym: "furan-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-furancarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "acide 2-furoique" RELATED [ChEBI:]
synonym: "2-furanoic acid" RELATED [ChEBI:]
synonym: "acido 2-furoico" RELATED [ChEBI:]
synonym: "2-Furancarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Pyromucic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Furoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H4O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36055
relationship: is_conjugate_acid_of CHEBI:16739

[Term]
id: CHEBI:15474
name: 2-furoyl-CoA
alt_id: CHEBI:1102
alt_id: CHEBI:19584
alt_id: CHEBI:11578
def: "An acyl-CoA having 2-furoyl as the S-acyl group." []
synonym: "2-furylformyl-CoA" RELATED [ChEBI:]
synonym: "2-furoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Furoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H38N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIKOXWXMCPEVLL-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57333
is_a: CHEBI:17984

[Term]
id: CHEBI:15510
name: 5-hydroxy-2-furoyl-CoA
alt_id: CHEBI:8935
alt_id: CHEBI:12736
alt_id: CHEBI:22017
def: "The S-(5-hydroxy-2-furoyl) derivative of coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(5-Hydroxy-2-furoyl)-CoA" RELATED [KEGG COMPOUND:]
synonym: "S-(5-hydroxy-2-furoyl)-CoA" RELATED [ChEBI:]
synonym: "C26H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDJHMFITFRNMIE-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57365
is_a: CHEBI:15346

[Term]
id: CHEBI:50856
name: 2-furoate ester
is_a: CHEBI:33308

[Term]
id: CHEBI:30846
name: 3-furoic acid
def: "A furoic acid that has formula C5H4O3." []
synonym: "3-furancarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-furoic acid" EXACT [IUPAC:]
synonym: "furan-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxyfuran" RELATED [ChEBI:]
synonym: "C5H4O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36055
relationship: is_conjugate_acid_of CHEBI:30847

[Term]
id: CHEBI:47408
name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid
is_a: CHEBI:36055
is_a: CHEBI:36683

[Term]
id: CHEBI:36096
name: cyclohexanecarboxylic acid
alt_id: CHEBI:36082
alt_id: CHEBI:23477
alt_id: CHEBI:4012
def: "A monocarboxylic acid that has formula C7H12O2." []
synonym: "cyclohexanoic acid" RELATED [ChemIDplus:]
synonym: "cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohexylmethanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "carboxycyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexylformic acid" RELATED [ChemIDplus:]
synonym: "Cyclohexancarbonsaeure" RELATED [ChEBI:]
synonym: "cyclohexylcarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "Hexahydrobenzoic acid" RELATED [KEGG COMPOUND:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27804
is_a: CHEBI:25384

[Term]
id: CHEBI:28557
name: cyclohexane-1-carbonyl-CoA
alt_id: CHEBI:23474
alt_id: CHEBI:4011
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid." []
synonym: "cyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexanecarboxyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Cyclohexanecarboxyl-coa" RELATED [ChemIDplus:]
synonym: "Coenzyme A, S-cyclohexanecarboxylate" RELATED [ChemIDplus:]
synonym: "cyclohexane-1-carboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRSKGVRHSLILFG-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:28576
name: 2,6-dihydroxycyclohexane-1-carbonyl-CoA
alt_id: CHEBI:951
alt_id: CHEBI:19399
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dihydroxycyclohexane-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "2,6-Dihydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDVOAQDDLQQSLO-CXCAYBSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:48669
name: tranexamic acid
alt_id: CHEBI:40715
alt_id: CHEBI:48421
alt_id: CHEBI:32252
def: "A monocarboxylic acid that has formula C8H15NO2." []
synonym: "Cyklokapron" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "trans-Tranexamic acid" RELATED [DrugBank:]
synonym: "trans-Amcha" RELATED [DrugBank:]
synonym: "acido tranexamico" RELATED INN [ChemIDplus:]
synonym: "tranexmic acid" RELATED [DrugBank:]
synonym: "Tranexamsaeure" RELATED [ChemIDplus:]
synonym: "Tranexamic acid" EXACT [KEGG DRUG:]
synonym: "tranexamic acid" RELATED INN [ChemIDplus:]
synonym: "Trans AMCHA" RELATED [DrugBank:]
synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acidum tranexamicum" RELATED INN [ChemIDplus:]
synonym: "acide tranexamique" RELATED INN [ChemIDplus:]
synonym: "Tranhexamic acid" RELATED [DrugBank:]
synonym: "TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C8H15NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "NC[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:50754
name: cyclohexanecarboxylate ester
synonym: "cyclohexanecarboxylate esters" RELATED [ChEBI:]
synonym: "cyclohexanecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:23084
name: cetraxates
is_a: CHEBI:50754
is_a: CHEBI:26004

[Term]
id: CHEBI:16487
name: benzyl cetraxate
alt_id: CHEBI:3564
alt_id: CHEBI:23083
alt_id: CHEBI:13958
def: "The benzyl ester of cetraxate." []
synonym: "4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cetraxate benzyl ester" RELATED [KEGG COMPOUND:]
synonym: "C24H29NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
relationship: is_conjugate_base_of CHEBI:57790
is_a: CHEBI:23084

[Term]
id: CHEBI:17340
name: cetraxate
alt_id: CHEBI:13957
alt_id: CHEBI:23082
alt_id: CHEBI:3563
def: "A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position." []
synonym: "3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" RELATED [IUPAC:]
synonym: "3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate" RELATED [ChemIDplus:]
synonym: "Cetraxate" EXACT [KEGG COMPOUND:]
synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHRSHSOEWXUORL-HDJSIYSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23084

[Term]
id: CHEBI:60527
name: O-(cyclohexanecarbonyl)lysergol
def: "Lysergol esterified with cyclohexanecarboxylic acid." []
synonym: "O-cyclohexanoyl-lysergol" RELATED [ChEBI:]
synonym: "(6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N2O2/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3/t15-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHINDOWVGVTFBF-QVKFZJNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50754
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:26148
name: piperidinemonocarboxylic acid
synonym: "piperidinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:25384

[Term]
id: CHEBI:30912
name: 1-piperideine-2-carboxylic acid
alt_id: CHEBI:23601
alt_id: CHEBI:500
alt_id: CHEBI:10539
alt_id: CHEBI:18886
def: "A piperidinemonocarboxylic acid that has formula C6H9NO2." []
synonym: "3,4,5,6-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(1)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26148
relationship: is_conjugate_acid_of CHEBI:16187

[Term]
id: CHEBI:17964
name: pipecolic acid
alt_id: CHEBI:26142
def: "A piperidinemonocarboxylic acid that has formula C6H11NO2." []
synonym: "2-piperidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "homoproline" RELATED [ChemIDplus:]
synonym: "piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pipecolinic acid" RELATED [ChemIDplus:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26148
relationship: is_conjugate_acid_of CHEBI:36110

[Term]
id: CHEBI:41582
name: D-pipecolic acid
alt_id: CHEBI:18704
alt_id: CHEBI:41574
def: "A pipecolic acid that has formula C6H11NO2." []
synonym: "(2R)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-pipecolic acid" RELATED [ChEBI:]
synonym: "(R)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "6-CARBOXYPIPERIDINE" RELATED [PDBeChem:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17964
relationship: is_conjugate_base_of CHEBI:18703

[Term]
id: CHEBI:30913
name: L-pipecolic acid
alt_id: CHEBI:18797
alt_id: CHEBI:6284
def: "A pipecolic acid that has formula C6H11NO2." []
synonym: "L-(-)-pipecolic acid" RELATED [ChemIDplus:]
synonym: "(S)-(-)-pipecolic acid" RELATED [ChemIDplus:]
synonym: "(S)-pipecolic acid" RELATED [ChEBI:]
synonym: "(S)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Pipecolic acid" RELATED [KEGG COMPOUND:]
synonym: "(2S)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pipecolinic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Piperidinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17964
relationship: is_conjugate_base_of CHEBI:30633

[Term]
id: CHEBI:46876
name: L-pipecolate ester
synonym: "L-pipecolate ester" EXACT [ChEBI:]
synonym: "L-pipecolate esters" RELATED [ChEBI:]
synonym: "[*]OC(=O)[C@@H]1CCCCN1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:39485
name: fkb-001
def: "An organofluorine compound that has formula C35H42F2N2O6." []
synonym: "(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate" RELATED [ChEBI:]
synonym: "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" RELATED [PDBeChem:]
synonym: "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" RELATED [PDBeChem:]
synonym: "C35H42F2N2O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBYCDVVSYOMFMS-VMPREFPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:44260
name: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:26148
is_a: CHEBI:38315
is_a: CHEBI:26440

[Term]
id: CHEBI:43933
name: (2R,4R)-4-methylpiperidine-2-carboxylic acid
is_a: CHEBI:26148

[Term]
id: CHEBI:44262
name: 4-aminopiperidine-1-carboxylic acid
is_a: CHEBI:26148
is_a: CHEBI:48588

[Term]
id: CHEBI:43952
name: piperidine-4-carboxylic acid
is_a: CHEBI:26148

[Term]
id: CHEBI:4534
name: difenoxin
def: "A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group." []
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid" RELATED [ChemIDplus:]
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenoxylic acid" RELATED [ChemIDplus:]
synonym: "difenoxinum" RELATED INN [ChemIDplus:]
synonym: "difenoxina" RELATED INN [ChemIDplus:]
synonym: "difenoxin" RELATED INN [ChemIDplus:]
synonym: "diphenoxilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Difenoxin" EXACT [KEGG COMPOUND:]
synonym: "C28H28N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFIVBRCCIRTJTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26148
is_a: CHEBI:32876
is_a: CHEBI:18379

[Term]
id: CHEBI:4639
name: diphenoxylate
def: "A piperidinecarboxylate ester that is the ethyl ester of difenoxin." []
synonym: "difenoxilato" RELATED INN [ChemIDplus:]
synonym: "diphenoxylatum" RELATED INN [ChemIDplus:]
synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile" RELATED [ChEBI:]
synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenoxylate" RELATED INN [ChemIDplus:]
synonym: "2,2-diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile" RELATED [ChemIDplus:]
synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate" RELATED [ChemIDplus:]
synonym: "C30H32N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:48630
is_a: CHEBI:32876

[Term]
id: CHEBI:23500
name: cyclopropanecarboxylic acid
def: "A cyclopropane that has formula C4H6O2." []
synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus:]
synonym: "carboxycyclopropane" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36128
is_a: CHEBI:25384
is_a: CHEBI:51454

[Term]
id: CHEBI:19023
name: 1-amino-2-ethylcyclopropanecarboxylic acid
def: "An amino monocarboxylic acid that has formula C6H11NO2." []
synonym: "1-amino-2-ethylcyclopropane-1-carboxylic acids" RELATED [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC1CC1(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52448

[Term]
id: CHEBI:18508
name: (1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." []
synonym: "(-)-(1R,2R)-coronamic acid" RELATED [ChEBI:]
synonym: "(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-INEUFUBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19023

[Term]
id: CHEBI:18509
name: (1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." []
synonym: "(+)-(1R,2S)-allocoronamic acid" RELATED [ChEBI:]
synonym: "(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19023

[Term]
id: CHEBI:18511
name: (1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." []
synonym: "(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(1S,2R)-allocoronamic acid" RELATED [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19023

[Term]
id: CHEBI:18513
name: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." []
synonym: "(+)-(1S,2S)-coronamic acid" RELATED [ChEBI:]
synonym: "(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19023

[Term]
id: CHEBI:3680
name: chrysanthemic acid
def: "A pyrethroid (synthetic chemical compound similar to the natural pyrethrins found in pyrethrum flowers) produced industrially via cyclopropanation of a diene as a mixture of cis- and trans-isomers followed by hydrolysis of the ester." []
synonym: "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysanthemic acid" EXACT [KEGG COMPOUND:]
synonym: "chrysanthemummonocarboxylic acid" RELATED [ChemIDplus:]
synonym: "Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:39101
name: trans-chrysanthemic acid
synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "trans-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "chrysanthemic acid dl-trans-form" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:3680

[Term]
id: CHEBI:39100
name: (+)-trans-chrysanthemic acid
def: "A trans-chrysanthemic acid that has formula C10H16O2." []
synonym: "(+)-trans-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "chrysanthemic acid d-trans-form" RELATED [ChemIDplus:]
synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1R-trans)-chrysanthemic acid" RELATED [ChemIDplus:]
synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-SFYZADRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39101

[Term]
id: CHEBI:39098
name: pyrethrins
def: "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers." []
synonym: "pyrethrins" EXACT [ChemIDplus:]
is_a: CHEBI:51454

[Term]
id: CHEBI:3706
name: cinerin I
def: "A pyrethrin that has formula C20H28O3." []
synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cinerin I" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:]
synonym: "3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate" RELATED [ChemIDplus:]
synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMTFEIJHMMQUJI-DFKXKMKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:3707
name: cinerin II
def: "A pyrethrin that has formula C21H28O5." []
synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "Cinerin II" EXACT [KEGG COMPOUND:]
synonym: "3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:]
synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHCRDCOTRILILT-WOBDGSLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:39113
name: jasmolin I
def: "A pyrethrin that has formula C21H30O3." []
synonym: "Jasmolin I" EXACT [ChemIDplus:]
synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H30O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZKIRHFOLVYKFT-VUMXUWRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:39114
name: jasmolin II
def: "A pyrethrin that has formula C22H30O5." []
synonym: "Jasmolin II" EXACT [ChemIDplus:]
synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H30O5" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\\C=C(/C)C(=O)OC)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKNSDDMJXANVMK-XIGJTORUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39098

[Term]
id: CHEBI:39118
name: (+)-trans-allethrin
def: "A trans-allethrin that has formula C19H26O3." []
synonym: "d-trans-allethrin" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:]
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-AQYZNVCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39117

[Term]
id: CHEBI:39115
name: (+)-trans-(S)-allethrin
def: "A (+)-trans-allethrin that has formula C19H26O3." []
synonym: "(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:]
synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bioallethrin S-cyclopentenyl" RELATED [ChEBI:]
synonym: "trans-(+)-allethrin" RELATED [ChemIDplus:]
synonym: "S-bioallethrin" RELATED [ChemIDplus:]
synonym: "bioallethrin S-cyclopentenyl isomer" RELATED [ChEBI:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39118

[Term]
id: CHEBI:39119
name: (+)-trans-(R)-allethrin
def: "A (+)-trans-allethrin that has formula C19H26O3." []
synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-OIISXLGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39118

[Term]
id: CHEBI:39373
name: (1R)-trans-imiprothrin
def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." []
synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-OCCSQVGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39389
name: imiprothrin
alt_id: CHEBI:39371
alt_id: CHEBI:31693
def: "Mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers." []
synonym: "Imiprothrin" EXACT [KEGG DRUG:]
synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454
is_a: CHEBI:55370

[Term]
id: CHEBI:39405
name: (1R)-trans-phenothrin
def: "A phenothrin that has formula C23H26O3." []
synonym: "3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenothrin [(1R)-trans- isomer]" RELATED [ChEBI:]
synonym: "C23H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBNFWQZLDJGRLK-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34916

[Term]
id: CHEBI:39102
name: (-)-trans-chrysanthemic acid
def: "A trans-chrysanthemic acid that has formula C10H16O2." []
synonym: "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "l-trans-chrysanthemic acid" RELATED [ChemIDplus:]
synonym: "(-)-trans-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-trans-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39101

[Term]
id: CHEBI:39120
name: (-)-trans-allethrin
def: "A trans-allethrin that has formula C19H26O3." []
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-DRXWIORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39117

[Term]
id: CHEBI:39121
name: (-)-trans-(R)-allethrin
def: "A (-)-trans-allethrin that has formula C19H26O3." []
synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-USXIJHARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39120

[Term]
id: CHEBI:39122
name: (-)-trans-(S)-allethrin
def: "A (-)-trans-allethrin that has formula C19H26O3." []
synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-BHYGNILZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39120

[Term]
id: CHEBI:39117
name: trans-allethrin
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:34572

[Term]
id: CHEBI:39103
name: cis-chrysanthemic acid
synonym: "chrysanthemic acid dl-cis-form" RELATED [ChemIDplus:]
synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:3680

[Term]
id: CHEBI:39104
name: (+)-cis-chrysanthemic acid
def: "A cis-chrysanthemic acid that has formula C10H16O2." []
synonym: "(1R-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "cis-(+)-chrysanthemic acid" RELATED [ChemIDplus:]
synonym: "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-cis-chrysanthemumic acid" RELATED [ChemIDplus:]
synonym: "(+)-cis-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "(1R)-cis-chrysanthemic acid" RELATED [ChemIDplus:]
synonym: "(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1R,3S)-chrysanthemic acid" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39103

[Term]
id: CHEBI:39135
name: (+)-cis-allethrin
def: "A cis-allethrin that has formula C19H26O3." []
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-NZEUDUFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39134

[Term]
id: CHEBI:39136
name: (+)-cis-(S)-allethrin
def: "A (+)-cis-allethrin that has formula C19H26O3." []
synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-XIRDDKMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39135

[Term]
id: CHEBI:39137
name: (+)-cis-(R)-allethrin
def: "A (+)-cis-allethrin that has formula C19H26O3." []
synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-UAGQMJEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39135

[Term]
id: CHEBI:39372
name: (1R)-cis-imiprothrin
def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." []
synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39105
name: (-)-cis-chrysanthemic acid
def: "A cis-chrysanthemic acid that has formula C10H16O2." []
synonym: "(-)-cis-Chrysanthemumsaeure" RELATED [ChEBI:]
synonym: "(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(-)-cis-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39103

[Term]
id: CHEBI:39138
name: (-)-cis-allethrin
def: "A cis-allethrin that has formula C19H26O3." []
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-NZIKIWFDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39134

[Term]
id: CHEBI:39139
name: (-)-cis-(S)-allethrin
def: "A (-)-cis-allethrin that has formula C19H26O3." []
synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-HYVNUMGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39138

[Term]
id: CHEBI:39140
name: (-)-cis-(R)-allethrin
def: "A (-)-cis-allethrin that has formula C19H26O3." []
synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-DJIMGWMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39138

[Term]
id: CHEBI:39392
name: kadethrin
def: "A thiolane that has formula C23H24O4S." []
synonym: "1R,cis-RU 15525" RELATED [ChemIDplus:]
synonym: "(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "RU 15525" RELATED [ChemIDplus:]
synonym: "C23H24O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)[C@@H]([C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1)\\C=C1/CCSC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGWALRUNBSBTGI-QJLCOAGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:48224

[Term]
id: CHEBI:3093
name: bifenthrin
def: "A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol." []
synonym: "Biphenthrin" RELATED [ChemIDplus:]
synonym: "(2-methyl-[1,1'-biphenyl]-3-yl)methyl rel-(1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bifenthrin" EXACT [KEGG COMPOUND:]
synonym: "C23H22ClF3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMFRMAHOUUJSGP-IRHGGOMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:51454
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:34572
name: allethrin
def: "A cyclopropane that has formula C19H26O3." []
synonym: "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:]
synonym: "Allethrin" EXACT [KEGG COMPOUND:]
synonym: "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "Bioallethrin" RELATED [KEGG COMPOUND:]
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:39134
name: cis-allethrin
synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:34572

[Term]
id: CHEBI:8811
name: resmethrin
def: "A cyclopropane that has formula C22H26O3." []
synonym: "Resmethrin" EXACT [KEGG COMPOUND:]
synonym: "5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate" RELATED [ChemIDplus:]
synonym: "C22H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEMKTZHHVJILDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:51454

[Term]
id: CHEBI:39280
name: bioresmethrin
def: "A resmethrin that has formula C22H26O3." []
synonym: "5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:]
synonym: "5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate" RELATED [ChemIDplus:]
synonym: "1R-trans-Resemethrin" RELATED [ChemIDplus:]
synonym: "(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-trans-Resmethrin" RELATED [ChemIDplus:]
synonym: "Biobenzyfuroline" RELATED [ChemIDplus:]
synonym: "C22H26O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEMKTZHHVJILDY-UXHICEINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8811
is_a: CHEBI:24129

[Term]
id: CHEBI:31450
name: cyphenothrin
def: "A cyclopropane that has formula C24H25NO3." []
synonym: "Cyphenothrin" EXACT [KEGG COMPOUND:]
synonym: "d.d-T-Cyphenothrin" RELATED [KEGG DRUG:]
synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:39341
name: (1R)-trans-cyphenothrin
def: "A cyphenothrin that has formula C24H25NO3." []
synonym: "cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyphenothrin [(1R)-trans- isomers]" RELATED [ChEBI:]
synonym: "C24H25NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-QFMSAKRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31450

[Term]
id: CHEBI:39342
name: (1R)-trans-(alphaR)-cyphenothrin
def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." []
synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-FSSWDIPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39341

[Term]
id: CHEBI:39343
name: (1R)-trans-(alphaS)-cyphenothrin
def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [ChEBI:]
synonym: "C24H25NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-VSKRKVRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39341

[Term]
id: CHEBI:39391
name: prallethrin
def: "A cyclopropane that has formula C19H24O3." []
synonym: "d,d-T80-Prallethrin" RELATED [ChemIDplus:]
synonym: "2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMKRKQBMYOFFMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:39397
name: tetramethrin
def: "A phthalimide insecticide that has formula C19H25NO4." []
synonym: "Neopinamin" RELATED [ChemIDplus:]
synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25NO4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXBMCYHAMVGWJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39398
is_a: CHEBI:51454

[Term]
id: CHEBI:39399
name: (1R)-tetramethrin
def: "A tetramethrin that has formula C19H25NO4." []
synonym: "tetramethrin [(1R)- isomers]" RELATED [ChEBI:]
synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14?,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXBMCYHAMVGWJQ-LOACHALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39397

[Term]
id: CHEBI:39404
name: (EZ)-(1R)-empenthrin
def: "A cyclopropane that has formula C18H26O2." []
synonym: "1-ethynyl-2-methylpent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/t14?,15?,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUGWDVYLFSETPE-GPANFISMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:34916
name: phenothrin
def: "A cyclopropane that has formula C23H26O3." []
synonym: "Sumithrin" RELATED [KEGG COMPOUND:]
synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:]
synonym: "Phenothrin" EXACT [KEGG COMPOUND:]
synonym: "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBNFWQZLDJGRLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454

[Term]
id: CHEBI:39286
name: 2,2-dichloro-1-phenylcyclopropanecarboxylic acid
def: "An organochlorine compound that has formula C10H8Cl2O2." []
synonym: "2,2-dichloro-1-phenylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CC1(Cl)Cl)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCXKWZHLCOEWAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:39283
name: cycloprothrin
def: "A carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component." []
synonym: "(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H21Cl2NO4" RELATED FORMULA [ChemIDplus:]
synonym: "ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSFUGNKKPMBOMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:18379
is_a: CHEBI:35618
is_a: CHEBI:50351

[Term]
id: CHEBI:39308
name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid
def: "An organochlorine compound that has formula C8H10Cl2O2." []
synonym: "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10Cl2O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C=C(Cl)Cl)C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLMLSUSAKZVFOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:4034
name: cyfluthrin
def: "A carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile." []
synonym: "Cyfluthrin" EXACT [KEGG COMPOUND:]
synonym: "(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H18Cl2FNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:18379
is_a: CHEBI:33308
is_a: CHEBI:35618

[Term]
id: CHEBI:39314
name: beta-cyfluthrin
def: "Reaction mixture comprising the enantiomeric pair CHEBI:39309 and CHEBI:39313 in ratio 1:2 with the enantiomeric pair CHEBI:39310 and CHEBI:39312." []
synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4034
is_a: CHEBI:60915

[Term]
id: CHEBI:4042
name: cypermethrin
def: "A carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile." []
synonym: "alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "Cypermethrin" EXACT [KEGG COMPOUND:]
synonym: "cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:36683
is_a: CHEBI:51454
is_a: CHEBI:18379
is_a: CHEBI:35618

[Term]
id: CHEBI:39331
name: alpha-cypermethrin
def: "Racemate comprising CHEBI:39335 and CHEBI:39336." []
synonym: "alpha-Cypermethrin" EXACT [ChemIDplus:]
synonym: "Alphacypermethrin" RELATED [ChemIDplus:]
synonym: "(+-)-Alphamethrin" RELATED [ChemIDplus:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:]
is_a: CHEBI:4042
is_a: CHEBI:60911

[Term]
id: CHEBI:39332
name: beta-cypermethrin
def: "Reaction mixture comprising the enantiomeric pair CHEBI:39335 and CHEBI:39336 in ratio approximately 2:3 with the enantiomeric pair CHEBI:39337 and CHEBI:39338." []
synonym: "beta-Cypermethrin" EXACT [ChemIDplus:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:]
is_a: CHEBI:4042
is_a: CHEBI:60915

[Term]
id: CHEBI:39333
name: theta-cypermethrin
def: "1:1 mixture of the two enantiomers CHEBI:39337 and CHEBI:39338." []
synonym: "theta-Cypermethrin" EXACT [ChemIDplus:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4042
is_a: CHEBI:60911

[Term]
id: CHEBI:39334
name: zeta-cypermethrin
def: "Mixture of the stereoisomers CHEBI:39336, CHEBI:39338, CHEBI:39339 and CHEBI:39340, where the ratio of the CHEBI:39336-CHEBI:39338 isomeric pair to the CHEBI:39338-CHEBI:39340 isomeric pair lies in the range 45:55 to 55:45 respectively." []
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4042
is_a: CHEBI:60915

[Term]
id: CHEBI:34911
name: permethrin
def: "A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups." []
synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "permethrin" RELATED INN [ChemIDplus:]
synonym: "Permethrin" EXACT [KEGG COMPOUND:]
synonym: "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester" RELATED [ChemIDplus:]
synonym: "C21H20Cl2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51454
is_a: CHEBI:50351

[Term]
id: CHEBI:62521
name: trans-permethrin
def: "Permithrin in which the 2,2-dichlorovinyl group and the carboxylate ester group are in a trans-configuration." []
is_a: CHEBI:34911

[Term]
id: CHEBI:62523
name: (-)-trans-permethrin
def: "trans-Permethrin with configuration 1S,3R." []
synonym: "(-)-trans-permethrin" EXACT [UniProt:]
synonym: "3-phenoxybenzyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1S-trans-Permethrin" RELATED [ChemIDplus:]
synonym: "C21H20Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLLPVAHGXHCWKJ-PKOBYXMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62521

[Term]
id: CHEBI:32253
name: transfluthrin
def: "A carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol." []
synonym: "(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Transfluthrin" EXACT [KEGG COMPOUND:]
synonym: "2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12Cl2F4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDVNRFNDOPPVQJ-HQJQHLMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:51454
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:62528
name: (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid
def: "3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid with configuration 1S,3R." []
synonym: "(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3R)-3-(2',2'-Dichlorvinyl)-2,2-dimethylcyclopropancarbonsaeure" RELATED [ChEBI:]
synonym: "(-)-trans-(1S,3R)-2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylic acid" RELATED [ChEBI:]
synonym: "(1R-trans)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1S)-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChEBI:]
synonym: "2,2-Dimethyl-3-trans-(beta,beta-dichlorvinyl)cyclopropancarbonsaeure" RELATED [ChEBI:]
synonym: "C8H10Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLMLSUSAKZVFOA-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39308
relationship: is_conjugate_acid_of CHEBI:62531

[Term]
id: CHEBI:39319
name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid
def: "An organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position." []
synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT [ChEBI:]
synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10ClF3O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPVZAYWHHVLPBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:25384

[Term]
id: CHEBI:4035
name: cyhalothrin
def: "A carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." []
synonym: "Cyhalothrin" EXACT [KEGG COMPOUND:]
synonym: "cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:]
synonym: "C23H19ClF3NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-UNOMPAQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:35618
is_a: CHEBI:18379
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:39323
name: gamma-cyhalothrin
def: "A cyhalothrin that has formula C23H19ClF3NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-GCMPRSNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4035

[Term]
id: CHEBI:39325
name: lambda-cyhalothrin
def: "Reaction product comprising equal quantities of CHEBI:39323 and CHEBI:39327." []
synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4035

[Term]
id: CHEBI:9430
name: tefluthrin
def: "An organofluorine insecticide that has formula C17H14ClF7O2." []
synonym: "Tefluthrin" EXACT [KEGG COMPOUND:]
synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3RS)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14ClF7O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8?,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-GPCIZFCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38804
is_a: CHEBI:25705

[Term]
id: CHEBI:39344
name: cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid
def: "An organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position." []
synonym: "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:]
synonym: "rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10Br2O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDIQXIJPQWLFSD-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:25384

[Term]
id: CHEBI:4388
name: deltamethrin
def: "A carboxylic ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." []
synonym: "Deltamethrin" EXACT [KEGG COMPOUND:]
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Br2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:33308
is_a: CHEBI:37141
is_a: CHEBI:18379

[Term]
id: CHEBI:39355
name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid
def: "A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents." []
synonym: "2,2,3,3-tetramethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFHVXKNMCGSLAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:39353
name: fenpropathrin
def: "A cyclopropanecarboxylate ester obtained by formal condensation between  2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." []
synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:]
synonym: "Meothrin" RELATED [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-fenpropathrin" RELATED [ChemIDplus:]
synonym: "C22H23NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQUXKZZNEFRCAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:50351

[Term]
id: CHEBI:39401
name: (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid
def: "An organobromine compound that has formula C8H10Br4O2." []
synonym: "(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10Br4O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSBCUTLTLUSECJ-OVEKKEMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141

[Term]
id: CHEBI:39400
name: tralomethrin
def: "A carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile." []
synonym: "EPA Pesticide Chemical Code 121501" RELATED [ChemIDplus:]
synonym: "tralomethrine" RELATED [ChemIDplus:]
synonym: "(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate" RELATED [ChemIDplus:]
synonym: "[(1R,3S)-3-((1'RS)-1',2',2',2'-tetrabromoethyl)]-2,2-dimethylcyclopropanecarboxylic acid (S)-alpha-cyano-3-phenoxybenzyl ester" RELATED [ChEBI:]
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Br4NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWSCPYYRJXKUDB-KAKFPZCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:18379
is_a: CHEBI:51454
is_a: CHEBI:33308
is_a: CHEBI:35618

[Term]
id: CHEBI:50351
name: cyclopropanecarboxylate ester
synonym: "cyclopropanecarboxylate ester" EXACT [ChEBI:]
synonym: "cyclopropanecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:39309
name: (1R)-cis-(alphaS)-cyfluthrin
def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." []
synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-CVAIRZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39310
name: (1S)-trans-(alphaR)-cyfluthrin
def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." []
synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChEBI:]
synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-ZAAXVRCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39312
name: (1R)-trans-(alphaS)-cyfluthrin
def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." []
synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-ZTNFWEORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39327
name: (1S)-cis-(alphaR)-cyhalothrin
def: "A cyclopropanecarboxylate ester that has formula C23H19ClF3NO3." []
synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-RDDWSQKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39313
name: (1S)-cis-(alphaR)-cyfluthrin
def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." []
synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-MOXGXCLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39335
name: (1S)-cis-(alphaR)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-WSTZPKSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39336
name: (1R)-cis-(alphaS)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-NSHGMRRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39337
name: (1S)-trans-(alphaR)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-CMKODMSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39338
name: (1R)-trans-(alphaS)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-GGPKGHCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39339
name: (1S)-cis-(alphaS)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-QWFCFKBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39340
name: (1S)-trans-(alphaS)-cypermethrin
def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." []
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-NLWGTHIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39395
name: (Z)-(1R)-cis-tefluthrin
def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." []
synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-UKSCLKOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39396
name: (Z)-(1R)-trans-tefluthrin
def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." []
synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-OVGMLNDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351

[Term]
id: CHEBI:39091
name: acrinathrin
def: "A cyclopropanecarboxylate ester that has formula C26H21F6NO5." []
synonym: "Acrinathrin" EXACT [ChemIDplus:]
synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-en-1-yl}cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H21F6NO5" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLFSVIMMRPNPFK-WEQBUNFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50351
is_a: CHEBI:37143

[Term]
id: CHEBI:30632
name: loganic acid
alt_id: CHEBI:6512
alt_id: CHEBI:25068
def: "A cyclopentapyran that has formula C16H24O10." []
synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Loganic acid" EXACT [KEGG COMPOUND:]
synonym: "C16H24O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38606
is_a: CHEBI:24278
relationship: is_conjugate_acid_of CHEBI:18052

[Term]
id: CHEBI:19098
name: 1-pyrrolinecarboxylic acid
synonym: "1-pyrrolinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:23763

[Term]
id: CHEBI:16352
name: 4-hydroxy-1-pyrroline-2-carboxylic acid
alt_id: CHEBI:684
alt_id: CHEBI:19094
alt_id: CHEBI:11296
def: "A 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position." []
synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Pyrroline-4-hydroxy-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "4-hydroxy-1-pyrroline-2-carboxylic acid" EXACT [UniProt:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CN=C(C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57745
is_a: CHEBI:19098

[Term]
id: CHEBI:1372
name: 1-pyrroline-5-carboxylic acid
def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO2." []
synonym: "3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydro-2H-Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15893
is_a: CHEBI:19098

[Term]
id: CHEBI:371
name: (S)-1-pyrroline-5-carboxylic acid
def: "A 1-pyrroline-5-carboxylic acid that has formula C5H7NO2." []
synonym: "1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "(S)-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "L-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1372
relationship: is_conjugate_acid_of CHEBI:17388

[Term]
id: CHEBI:6151
name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid
def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." []
synonym: "L-1-Pyrroline-3-hydroxy-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-L-1-pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27391
relationship: is_conjugate_acid_of CHEBI:62612

[Term]
id: CHEBI:36750
name: (R)-1-pyrroline-5-carboxylic acid
def: "The (R)-enantiomer of 1-pyrroline-5-carboxylic acid." []
synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1372
relationship: is_conjugate_acid_of CHEBI:58667

[Term]
id: CHEBI:36761
name: 1-pyrroline-2-carboxylic acid
alt_id: CHEBI:216985
alt_id: CHEBI:683
alt_id: CHEBI:10540
def: "The product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond." []
synonym: "1-Pyrroline-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Pyrroline-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "delta1-Pyrroline 2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17425
is_a: CHEBI:19098

[Term]
id: CHEBI:27391
name: 1-pyrroline-3-hydroxy-5-carboxylic acid
alt_id: CHEBI:21186
def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO3." []
synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1CC(N=C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19098
relationship: is_conjugate_acid_of CHEBI:58509

[Term]
id: CHEBI:37005
name: (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid
def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." []
synonym: "(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27391

[Term]
id: CHEBI:26454
name: pyrrolecarboxylic acid
def: "Any pyrrole carrying a single carboxylic acid group." []
synonym: "pyrrolecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26455

[Term]
id: CHEBI:36751
name: pyrrole-2-carboxylic acid
alt_id: CHEBI:8684
alt_id: CHEBI:26453
def: "A pyrrolecarboxylic acid that has formula C5H5NO2." []
synonym: "2-pyrrolecarboxylic acid" RELATED [ChemIDplus:]
synonym: "pyrrole-2-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "PCA" RELATED [NIST Chemistry WebBook:]
synonym: "1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26454
relationship: is_conjugate_acid_of CHEBI:27660

[Term]
id: CHEBI:62212
name: 5-hydroxypyrrole-2-carboxylic acid
def: "A pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position." []
synonym: "5-hydroxy-1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAJSFWNJRLTBCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26454
relationship: is_conjugate_acid_of CHEBI:62210

[Term]
id: CHEBI:28987
name: abietic acid
alt_id: CHEBI:22143
alt_id: CHEBI:2363
def: "An abietane diterpenoid that has formula C20H30O2." []
synonym: "7,13-abietadien-18-oic acid" RELATED [ChemIDplus:]
synonym: "sylvic acid" RELATED [ChemIDplus:]
synonym: "13-isopropylpodocarpa-7,13-dien-15-oic acid" RELATED [ChemIDplus:]
synonym: "(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "Abietic acid" EXACT [KEGG COMPOUND:]
synonym: "abieta-7,13-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35680
is_a: CHEBI:36762
is_a: CHEBI:25384

[Term]
id: CHEBI:29571
name: dehydroabietic acid
def: "An abietane diterpenoid that has formula C20H28O2." []
synonym: "Dehydroabietic acid" EXACT [KEGG COMPOUND:]
synonym: "13-Isopropylpodocarpa-8,11,13-trien-15-oic acid" RELATED [KEGG COMPOUND:]
synonym: "Dehydroabietate" RELATED [KEGG COMPOUND:]
synonym: "1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Abieta-8,11,13-trien-18-oic acid" RELATED [KEGG COMPOUND:]
synonym: "(-)-Dehydroabietic acid" RELATED [KEGG COMPOUND:]
synonym: "abieta-8,11,13-trien-18-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36762
is_a: CHEBI:25384
is_a: CHEBI:38032
relationship: is_conjugate_acid_of CHEBI:58621

[Term]
id: CHEBI:22456
name: alpha-ionylideneacetic acid
is_a: CHEBI:36758
is_a: CHEBI:25384

[Term]
id: CHEBI:22152
name: 2-cis-abscisic acid
def: "A member abscisic acids of the class of in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry." []
synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido abscisico" RELATED [ChEBI:]
synonym: "Abscisinsaeure" RELATED [ChEBI:]
synonym: "Abszisinsaeure" RELATED [ChEBI:]
synonym: "acide abscissique" RELATED [ChEBI:]
synonym: "abscisic acid" RELATED [ChEBI:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-LXGGSRJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62071
is_a: CHEBI:62431

[Term]
id: CHEBI:28937
name: (-)-abscisic acid
alt_id: CHEBI:18679
alt_id: CHEBI:18769
alt_id: CHEBI:72
def: "The (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally." []
synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [ChEBI:]
synonym: "(R)-abscisic acid" RELATED [ChEBI:]
synonym: "(-)-Abscisic acid" EXACT [KEGG COMPOUND:]
synonym: "(-)-ABA" RELATED [KEGG COMPOUND:]
synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-QHFMCZIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22152

[Term]
id: CHEBI:2365
name: (+)-abscisic acid
alt_id: CHEBI:158341
def: "The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold." []
synonym: "(S)-(+)-abscisic acid" RELATED [ChemIDplus:]
synonym: "(+)-Abscisic acid" EXACT [KEGG COMPOUND:]
synonym: "(+)-S-ABA" RELATED [ChEBI:]
synonym: "Abscisic acid" RELATED [KEGG COMPOUND:]
synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:]
synonym: "abscisin II" RELATED [ChemIDplus:]
synonym: "(+)-(S)-ABA" RELATED [ChEBI:]
synonym: "2-cis,4-trans-abscisic acid" RELATED [ChemIDplus:]
synonym: "ABA" RELATED [ChemIDplus:]
synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-YKALOCIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22152
relationship: is_conjugate_acid_of CHEBI:37569

[Term]
id: CHEBI:22151
name: (+)-abscisic acid beta-D-glucopyranosyl ester
def: "A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose." []
synonym: "(+)-abscisyl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "ABA-beta-GE" RELATED [ChEBI:]
synonym: "(+)-beta-D-glucopyranosyl abscisate" RELATED [ChEBI:]
synonym: "abscisic acid 1'-O-beta-glucoside" RELATED [ChEBI:]
synonym: "(+)-S-ABA-beta-GE" RELATED [ChEBI:]
synonym: "1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(S)-ABA-beta-GE" RELATED [ChEBI:]
synonym: "C21H30O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLVPIMVSSMJFPS-VTEUUMMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62436

[Term]
id: CHEBI:62436
name: (+)-abscisic acid D-glucopyranosyl ester
def: "A carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of  D-glucopyranose." []
synonym: "(+)-S-ABA-GE" RELATED [ChEBI:]
synonym: "ABA-GE" RELATED [ChEBI:]
synonym: "(+)-(S)-ABA-GE" RELATED [ChEBI:]
synonym: "C21H30O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLVPIMVSSMJFPS-VONZRBOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24278
is_a: CHEBI:33308

[Term]
id: CHEBI:20805
name: (+)-8'-hydroxyabscisic acid
def: "The 8'-hydroxylated derivative of (+)-abscisic acid." []
synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O5" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVFORCKFTWHFAR-ZSIFGTMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758
relationship: is_conjugate_acid_of CHEBI:58490

[Term]
id: CHEBI:20803
name: 8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid
is_a: CHEBI:25384

[Term]
id: CHEBI:28205
name: phaseic acid
alt_id: CHEBI:8042
alt_id: CHEBI:25946
def: "An apo carotenoid sesquiterpenoid that has formula C15H20O5." []
synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Phaseic acid" RELATED [JCBN:]
synonym: "Phaseic acid" EXACT [KEGG COMPOUND:]
synonym: "C15H20O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZGYIFFQBZWOLJ-UUZREKTLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62069

[Term]
id: CHEBI:23758
name: dihydrophaseic acid 4-O-beta-D-glucoside
def: "A beta-D-glucoside that has formula C21H32O10." []
synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H32O10" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHHVHDDICOEBTQ-WTZDRGJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:29013
name: fusidic acid
alt_id: CHEBI:5201
alt_id: CHEBI:24133
synonym: "Ramycin" RELATED [ChemIDplus:]
synonym: "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucidin acid" RELATED [ChemIDplus:]
synonym: "Fusidine" RELATED [ChemIDplus:]
synonym: "Fusidic acid" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:25384
is_a: CHEBI:36835
is_a: CHEBI:19129
is_a: CHEBI:35915
is_a: CHEBI:26761

[Term]
id: CHEBI:31597
name: biphenyl-4-ylacetic acid
def: "A biphenyl that has formula C14H12O2." []
synonym: "4-biphenylacetic acid" RELATED [ChemIDplus:]
synonym: "Felbinac" RELATED [ChemIDplus:]
synonym: "Dolinac" RELATED [ChemIDplus:]
synonym: "[1,1'-biphenyl]-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxymethylbiphenyl" RELATED [ChemIDplus:]
synonym: "4-biphenylylacetic acid" RELATED [ChemIDplus:]
synonym: "p-biphenylylacetic acid" RELATED [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)Cc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRZAKQDHEVVFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:25384

[Term]
id: CHEBI:38305
name: gibberellin monocarboxylic acid
synonym: "gibberellin monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:38307
name: imidazolyl carboxylic acid
synonym: "imidazolyl carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:24780

[Term]
id: CHEBI:16805
name: [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid
alt_id: CHEBI:11197
alt_id: CHEBI:18972
alt_id: CHEBI:577
def: "An imidazolyl carboxylic acid that has formula C10H15N2O9P." []
synonym: "[1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-phosphoribosyl)imidazol-4-ylacetic acid" RELATED [UniProt:]
synonym: "1-(5-Phosphoribosyl)imidazole-4-acetate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)n1cnc(CC(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:38307
relationship: is_conjugate_acid_of CHEBI:57903

[Term]
id: CHEBI:28380
name: 1-methylimidazol-4-ylacetic acid
alt_id: CHEBI:20134
alt_id: CHEBI:645
alt_id: CHEBI:19064
is_a: CHEBI:38307

[Term]
id: CHEBI:27248
name: urocanic acid
def: "An imidazolyl carboxylic acid that has formula C6H6N2O2." []
synonym: "3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "3-imidazol-4-ylacrylic acid" RELATED [ChemIDplus:]
synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27247
is_a: CHEBI:38307

[Term]
id: CHEBI:30818
name: cis-urocanic acid
def: "An urocanic acid that has formula C6H6N2O2." []
synonym: "(Z)-imidazole-4-acrylic acid" RELATED [ChemIDplus:]
synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-urocanic acid" EXACT [ChemIDplus:]
synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27248
relationship: is_conjugate_acid_of CHEBI:30819

[Term]
id: CHEBI:30817
name: trans-urocanic acid
alt_id: CHEBI:9899
alt_id: CHEBI:46392
def: "An urocanic acid that has formula C6H6N2O2." []
synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:]
synonym: "trans-urocanic acid" EXACT [ChemIDplus:]
synonym: "Urocanic acid" RELATED [KEGG COMPOUND:]
synonym: "(2E)-3-(1H-imidazol-4-yl)acrylic acid" RELATED [PDBeChem:]
synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27248
relationship: is_conjugate_acid_of CHEBI:17771

[Term]
id: CHEBI:38306
name: imidazole-4-carboxylic acid
synonym: "imidazole-4-carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:38307

[Term]
id: CHEBI:28280
name: 5-aminoimidazole-4-carboxylic acid
alt_id: CHEBI:20545
alt_id: CHEBI:2029
def: "An imidazole-4-carboxylic acid compound having an amino substituent at the 5-position." []
synonym: "5-amino-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-4-imidazole carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C4H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWCLNQLPYQVWAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38306
is_a: CHEBI:22512

[Term]
id: CHEBI:28413
name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid
alt_id: CHEBI:575
alt_id: CHEBI:12103
alt_id: CHEBI:18968
def: "An imidazole-4-carboxylic acid that has formula C9H14N3O9P." []
synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Phosphoribosyl-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole" RELATED [KEGG COMPOUND:]
synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid" EXACT [UniProt:]
synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37292
is_a: CHEBI:38306
relationship: is_conjugate_acid_of CHEBI:58564
is_a: CHEBI:22512

[Term]
id: CHEBI:43272
name: (4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
is_a: CHEBI:38306
is_a: CHEBI:37292

[Term]
id: CHEBI:41336
name: 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
is_a: CHEBI:37292
is_a: CHEBI:38306
is_a: CHEBI:22512

[Term]
id: CHEBI:28416
name: 5-hydroxyimidazole-4-acetic acid
alt_id: CHEBI:12131
alt_id: CHEBI:236
alt_id: CHEBI:18587
def: "An imidazole-4-carboxylic acid that has formula C5H6N2O3." []
synonym: "(5-hydroxy-1H-imidazol-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5-Hydroxyimidazole)-4-acetate" RELATED [KEGG COMPOUND:]
synonym: "5-Hydroxy-4-imidazoleacetate" RELATED [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1nc[nH]c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHUKSLQXRSAEOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38306
relationship: is_conjugate_acid_of CHEBI:58565

[Term]
id: CHEBI:16974
name: imidazol-4-ylacetic acid
alt_id: CHEBI:24777
alt_id: CHEBI:5875
alt_id: CHEBI:12017
alt_id: CHEBI:14435
alt_id: CHEBI:24776
def: "An imidazole-4-carboxylic acid that has formula C5H6N2O2." []
synonym: "1H-Imidazole-4-acetic acid" RELATED [ChemIDplus:]
synonym: "1H-imidazol-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4(5)-Imidazoleacetate" RELATED [ChemIDplus:]
synonym: "4-Imidazoleacetate" RELATED [KEGG COMPOUND:]
synonym: "Imidazoleacetic acid" RELATED [KEGG COMPOUND:]
synonym: "Imidazole-4-acetate" RELATED [KEGG COMPOUND:]
synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38306
relationship: is_conjugate_acid_of CHEBI:57969

[Term]
id: CHEBI:44061
name: 2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole
def: "An imidazolyl carboxylic acid comprising an imidazole core with carboxymethyl, aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively." []
synonym: "{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)c1nc(C)c(O)n1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYCBVEGTLQBIBF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38307

[Term]
id: CHEBI:38328
name: oxazolinecarboxylic acid
synonym: "oxazolinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38327

[Term]
id: CHEBI:38336
name: dithiolanecarboxylic acid
synonym: "dithiolanecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:39192

[Term]
id: CHEBI:38610
name: indolecarboxylic acid
synonym: "indolecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:25384

[Term]
id: CHEBI:28365
name: 2,3-dihydro-5,6-dihydroxyindole-2-carboxylic acid
alt_id: CHEBI:19490
alt_id: CHEBI:1032
is_a: CHEBI:23781
is_a: CHEBI:38610

[Term]
id: CHEBI:45094
name: 3-cyclohexyl-1-[2-(methyl\{[(3R)-1-methylpiperidin-3-yl]methyl\}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid
is_a: CHEBI:38610
is_a: CHEBI:26151

[Term]
id: CHEBI:38667
name: purinemonocarboxylic acid
synonym: "purinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:30881
name: xanthine-8-carboxylic acid
alt_id: CHEBI:27319
alt_id: CHEBI:10060
def: "A purinemonocarboxylic acid that has formula C6H4N4O4." []
synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRZJGNXBSRQZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38667
relationship: is_conjugate_acid_of CHEBI:16806

[Term]
id: CHEBI:63093
name: purine-6-carboxylic acid
def: "A purinemonocarboxylic acid that consists of purine having the carboxy group located at position 6." []
synonym: "9H-purine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purin-6-carbonsaeure" RELATED [ChEBI:]
synonym: "7(9)H-purine-6-carboxylic acid" RELATED [ChEBI:]
synonym: "6-carboxypurine" RELATED [ChEBI:]
synonym: "1H-purine-6-carboxylic acid" RELATED [ChEBI:]
synonym: "C6H4N4O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIEQXUBLKKQRIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38667

[Term]
id: CHEBI:38662
name: carbazic acid
def: "A monocarboxylic acid that has formula CH4N2O2." []
synonym: "hydrazinecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbazic acid" EXACT [ChemIDplus:]
synonym: "alpha-azaglycine" RELATED [ChemIDplus:]
synonym: "CH4N2O2" RELATED FORMULA [ChEBI:]
synonym: "NNC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWIUPIRUAQMTTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:15571
is_a: CHEBI:25384

[Term]
id: CHEBI:38660
name: bifenazate
def: "A carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol." []
synonym: "propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester" RELATED [ChemIDplus:]
synonym: "isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate" RELATED [IUPAC:]
synonym: "C17H20N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHLKTXFWDRXILV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17097
is_a: CHEBI:33308

[Term]
id: CHEBI:26512
name: quinolinemonocarboxylic acid
synonym: "quinolinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:25384

[Term]
id: CHEBI:18386
name: quinaldic acid
alt_id: CHEBI:26488
alt_id: CHEBI:14999
alt_id: CHEBI:45416
alt_id: CHEBI:1276
alt_id: CHEBI:19776
def: "A quinolinemonocarboxylic acid having the carboxy group at the 2-position." []
synonym: "2-Chinolincarbonsaeure" RELATED [ChEBI:]
synonym: "quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxyquinoline" RELATED [ChemIDplus:]
synonym: "Chinaldinsaeure" RELATED [ChEBI:]
synonym: "QUINALDIC ACID" EXACT [PDBeChem:]
synonym: "2-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Quinolinecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Quinaldic acid" EXACT [KEGG COMPOUND:]
synonym: "Quinaldinic acid" RELATED [KEGG COMPOUND:]
synonym: "Quinaldate" RELATED [KEGG COMPOUND:]
synonym: "quinoline-2-carboxylic acid" RELATED [ChEBI:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19775
is_a: CHEBI:26512

[Term]
id: CHEBI:18344
name: kynurenic acid
alt_id: CHEBI:20378
alt_id: CHEBI:1841
alt_id: CHEBI:14495
def: "A hydroxyquinoline that has formula C10H7NO3." []
synonym: "4-hydroxyquinaldic acid" RELATED [ChemIDplus:]
synonym: "4-hydroxyquinaldinic acid" RELATED [ChemIDplus:]
synonym: "Kynurensaeure" RELATED [ChEBI:]
synonym: "4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-chinolincarbonsaeure" RELATED [ChEBI:]
synonym: "4-hydroxy-2-quinolinecarboxylic acid" RELATED [ChEBI:]
synonym: "Kynurenate" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-2-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Kynurenic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38774
relationship: is_conjugate_acid_of CHEBI:58454
is_a: CHEBI:26512

[Term]
id: CHEBI:17109
name: 7,8-dihydro-7,8-dihydroxykynurenic acid
alt_id: CHEBI:20766
alt_id: CHEBI:12243
alt_id: CHEBI:2249
def: "The 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid." []
synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydro-7,8-dihydroxykynurenate" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2c(O)cc(nc2C1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLAWHKBFIBTIBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58015
is_a: CHEBI:26512

[Term]
id: CHEBI:17508
name: 7,8-dihydroxykynurenic acid
alt_id: CHEBI:20771
alt_id: CHEBI:12247
alt_id: CHEBI:2253
def: "A quinolinemonocarboxylic acid that has formula C10H7NO5." []
synonym: "4,7,8-trihydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydroxykynurenate" RELATED [KEGG COMPOUND:]
synonym: "C10H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccc(O)c(O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYPRWJJYCBNAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
relationship: is_conjugate_acid_of CHEBI:58171

[Term]
id: CHEBI:18311
name: quinoline-4-carboxylic acid
alt_id: CHEBI:1930
alt_id: CHEBI:26511
alt_id: CHEBI:15008
def: "A quinolinemonocarboxylic acid that has formula C10H7NO2." []
synonym: "quinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Quinoline-4-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "Cinchonic acid" RELATED [KEGG COMPOUND:]
synonym: "quinoline-4-carboxylic acid" EXACT [ChEBI:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQMSRUREDGBWKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58440
is_a: CHEBI:26512

[Term]
id: CHEBI:35720
name: enrofloxacin
def: "A quinolinemonocarboxylic acid that has formula C19H22FN3O3." []
synonym: "Baytril" RELATED [ChemIDplus:]
synonym: "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Enrofloxacin" EXACT [ChemIDplus:]
synonym: "C19H22FN3O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPFYMRJSYKOXGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
is_a: CHEBI:23765
is_a: CHEBI:37143
is_a: CHEBI:46845
is_a: CHEBI:46848

[Term]
id: CHEBI:9212
name: sparfloxacin
synonym: "Sparfloxacin" EXACT [KEGG COMPOUND:]
synonym: "cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:26512
is_a: CHEBI:37143
is_a: CHEBI:46848

[Term]
id: CHEBI:100241
name: ciprofloxacin
alt_id: CHEBI:3717
alt_id: CHEBI:102718
alt_id: CHEBI:41638
def: "Quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively." []
synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "ciprofloxacin" EXACT [ChEMBL:]
synonym: "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid" RELATED [ChEMBL:]
synonym: "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "ciprofloxacine" RELATED INN [ChemIDplus:]
synonym: "ciprofloxacin" RELATED INN [ChemIDplus:]
synonym: "ciprofloxacinum" RELATED INN [ChemIDplus:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "ciprofloxacino" RELATED INN [ChemIDplus:]
synonym: "Ciprofloxacin" EXACT [KEGG COMPOUND:]
synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid" RELATED [PDBeChem:]
synonym: "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "C17H18FN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46848
is_a: CHEBI:23765
is_a: CHEBI:36709
is_a: CHEBI:37143
is_a: CHEBI:26512

[Term]
id: CHEBI:52045
name: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid
def: "A quinolinemonocarboxylic acid that has formula C10H7NO3." []
synonym: "2-oxocinchoninic acid" RELATED [ChEBI:]
synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
relationship: is_conjugate_acid_of CHEBI:58878

[Term]
id: CHEBI:5280
name: gatifloxacin
alt_id: CHEBI:101712
def: "Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes." []
synonym: "gatifloxacin" RELATED INN [KEGG DRUG:]
synonym: "AM 1155" RELATED [KEGG COMPOUND:]
synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "C19H22FN3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
is_a: CHEBI:46848
is_a: CHEBI:37143

[Term]
id: CHEBI:53562
name: (S)-gatifloxacin
def: "The (S)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." []
synonym: "gatifloxacin" RELATED INN [KEGG DRUG:]
synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5280

[Term]
id: CHEBI:53560
name: (R)-gatifloxacin
def: "The (R)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." []
synonym: "gatifloxacin" RELATED INN [KEGG DRUG:]
synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5280

[Term]
id: CHEBI:138856
name: oxolinic acid
alt_id: CHEBI:7848
alt_id: CHEBI:44731
def: "A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo- and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions." []
synonym: "OA" RELATED [KEGG DRUG:]
synonym: "oxolinic acid" RELATED INN [KEGG DRUG:]
synonym: "acide oxolinique" RELATED INN [ChemIDplus:]
synonym: "acidum oxolinicum" RELATED INN [ChemIDplus:]
synonym: "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid" RELATED [ChemIDplus:]
synonym: "acido oxolinico" RELATED INN [ChemIDplus:]
synonym: "C13H11NO5" RELATED FORMULA [ChEBI:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
relationship: is_conjugate_acid_of CHEBI:59066

[Term]
id: CHEBI:100246
name: norfloxacin
alt_id: CHEBI:7629
def: "A synthetic fluoroquinolone with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase." []
synonym: "norfloxacinum" RELATED INN [ChemIDplus:]
synonym: "1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "norfloxacin" RELATED INN [KEGG DRUG:]
synonym: "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure" RELATED [ChemIDplus:]
synonym: "norfloxacino" RELATED INN [ChemIDplus:]
synonym: "norfloxacine" RELATED INN [ChemIDplus:]
synonym: "NFLX" RELATED [KEGG DRUG:]
synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18FN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26512
is_a: CHEBI:46848
is_a: CHEBI:37143
is_a: CHEBI:23765

[Term]
id: CHEBI:116278
name: lomefloxacin
alt_id: CHEBI:6517
def: "A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery." []
synonym: "Lomefloxacinum" RELATED [DrugBank:]
synonym: "lomefloxacin" RELATED INN [ChemIDplus:]
synonym: "1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "LFLX" RELATED [KEGG DRUG:]
synonym: "Lomefloxacine" RELATED [DrugBank:]
synonym: "Lomefloxacino" RELATED [DrugBank:]
synonym: "C17H19F2N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:37143
is_a: CHEBI:46848
is_a: CHEBI:26512

[Term]
id: CHEBI:38795
name: pteroic acids
is_a: CHEBI:25384
is_a: CHEBI:26375

[Term]
id: CHEBI:38794
name: pteroic acid
alt_id: CHEBI:26378
synonym: "Pteroinsaeure" RELATED [ChEBI:]
synonym: "Pteroic acid" EXACT [ChemIDplus:]
synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38795
relationship: is_conjugate_acid_of CHEBI:38793

[Term]
id: CHEBI:4581
name: 7,8-dihydropteroic acid
def: "A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid." []
synonym: "Dihydropteroinsaeure" RELATED [ChEBI:]
synonym: "Dihydropteroate" RELATED [KEGG COMPOUND:]
synonym: "7,8-Dihydropteroate" RELATED [KEGG COMPOUND:]
synonym: "4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid" RELATED [ChemIDplus:]
synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17839
is_a: CHEBI:38795

[Term]
id: CHEBI:27623
name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoic acid
alt_id: CHEBI:8628
alt_id: CHEBI:45142
def: "A pteroic acid that has formula C14H12N6O3." []
synonym: "p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:]
synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:]
synonym: "Pteroic acid" RELATED [KEGG COMPOUND:]
synonym: "PTEROIC ACID" RELATED [PDBeChem:]
synonym: "C14H12N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:40856
relationship: is_conjugate_acid_of CHEBI:26376
is_a: CHEBI:38794

[Term]
id: CHEBI:37055
name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid
synonym: "4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid" RELATED [JCBN:]
synonym: "pteroic acid" RELATED [JCBN:]
synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38794
relationship: is_conjugate_acid_of CHEBI:37078

[Term]
id: CHEBI:37066
name: 4-\{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid
def: "A pteroic acid that has formula C14H12N6O3." []
synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38794

[Term]
id: CHEBI:23152
name: chlorophenoxyacetic acid
is_a: CHEBI:25384
is_a: CHEBI:35618
is_a: CHEBI:22712

[Term]
id: CHEBI:28854
name: (2,4-dichlorophenoxy)acetic acid
alt_id: CHEBI:48791
alt_id: CHEBI:910
def: "A chlorophenoxyacetic acid that has formula C8H6Cl2O3." []
synonym: "Hedonal" RELATED [NIST Chemistry WebBook:]
synonym: "Trinoxol" RELATED [NIST Chemistry WebBook:]
synonym: "(2,4-Dichlorphenoxy)essigsaeure" RELATED [ChEBI:]
synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dichlorphenoxyessigsaeure" RELATED [ChEBI:]
synonym: "2,4-D" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dichlorophenoxyacetate" RELATED [KEGG COMPOUND:]
synonym: "C8H6Cl2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23152
relationship: is_conjugate_acid_of CHEBI:19351

[Term]
id: CHEBI:27903
name: (2,4,5-trichlorophenoxy)acetic acid
alt_id: CHEBI:897
def: "A chlorophenoxyacetic acid that has formula C8H5Cl3O3." []
synonym: "Esteron 245" RELATED [NIST Chemistry WebBook:]
synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" RELATED [ChEBI:]
synonym: "Trioxone" RELATED [NIST Chemistry WebBook:]
synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-T" RELATED [ChemIDplus:]
synonym: "2,4,5-Trichlorphenoxyessigsaeure" RELATED [ChEBI:]
synonym: "2,4,5-Trichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H5Cl3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23152
relationship: is_conjugate_acid_of CHEBI:19331

[Term]
id: CHEBI:1808
name: (4-chlorophenoxy)acetic acid
def: "A chlorophenoxyacetic acid that has formula C8H7ClO3." []
synonym: "(p-chlorophenoxy)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Chlorphenoxyessigsaeure" RELATED [ChEBI:]
synonym: "4-Chlorophenoxyacetate" RELATED [KEGG COMPOUND:]
synonym: "4-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "para-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-CPA" RELATED [KEGG COMPOUND:]
synonym: "(4-chlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-CPA" RELATED [ChemIDplus:]
synonym: "C8H7ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23152
relationship: is_conjugate_acid_of CHEBI:28739

[Term]
id: CHEBI:50099
name: (4-chloro-2-methylphenoxy)acetic acid
def: "A chlorophenoxyacetic acid that has formula C9H9ClO3." []
synonym: "2,4-MCPA" RELATED [ChemIDplus:]
synonym: "2-Methyl-4-chlorophenoxyacetic acid" RELATED [ChemIDplus:]
synonym: "MCPA" RELATED [ChemIDplus:]
synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyl-4-chlorphenoxyessigsaeure" RELATED [ChemIDplus:]
synonym: "MCP" RELATED [ChemIDplus:]
synonym: "((4-chloro-o-tolyl)oxy)acetic acid" RELATED [ChemIDplus:]
synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agroxone" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C9H9ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(Cl)ccc1OCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKUVVPPKQRRBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23152

[Term]
id: CHEBI:393747
name: 3,4-dichlorophenoxyacetic acid
synonym: "OC(=O)COc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNYRXHULAWEECU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23152

[Term]
id: CHEBI:8075
name: phenoxyacetic acid
def: "A monocarboxylic acid used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes." []
synonym: "phenoxacetic acid" RELATED [ChEBI:]
synonym: "POA" RELATED [ChemIDplus:]
synonym: "Phenoxyacetate" RELATED [KEGG COMPOUND:]
synonym: "Phenoxyessigsaeure" RELATED [ChEBI:]
synonym: "phenoxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenoxyacetic acid" EXACT [KEGG COMPOUND:]
synonym: "phenoxyethanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:38846

[Term]
id: CHEBI:28964
name: phenoxyacetyl-CoA
alt_id: CHEBI:8076
alt_id: CHEBI:25971
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenoxyacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenoxyacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "Phenoxyacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBPBPUFWNOBPMN-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:28953
name: 2-hydroxy-2H-benzo[h]chromene-2-carboxylic acid
alt_id: CHEBI:19597
alt_id: CHEBI:1116
is_a: CHEBI:38920
is_a: CHEBI:25384

[Term]
id: CHEBI:44725
name: dihydro-5-azaorotic acid
alt_id: CHEBI:30862
alt_id: CHEBI:44723
def: "A 1,3,5-triazinane that has formula C4H5N3O4." []
synonym: "dihydro-5-azaorotic acid" EXACT [ChemIDplus:]
synonym: "4,6-dioxo-1,3,5-triazinane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aza-5,6-dihydroorotic acid" RELATED [ChemIDplus:]
synonym: "hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C4H5N3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRFZLMWJJPULRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:25384

[Term]
id: CHEBI:15425
name: proclavaminic acid
alt_id: CHEBI:44967
alt_id: CHEBI:14888
alt_id: CHEBI:8437
alt_id: CHEBI:12883
def: "An azetidine that has formula C8H14N2O4." []
synonym: "5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid" RELATED [ChemIDplus:]
synonym: "(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID" RELATED [PDBeChem:]
synonym: "proclavaminic acid" EXACT [UniProt:]
synonym: "Proclavaminate" RELATED [KEGG COMPOUND:]
synonym: "Proclavaminic acid" EXACT [KEGG COMPOUND:]
synonym: "5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMCINKPVAOXDJH-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38777
is_a: CHEBI:25384

[Term]
id: CHEBI:32963
name: amidinoproclavaminic acid
alt_id: CHEBI:13765
alt_id: CHEBI:5562
def: "A guanidine that has formula C9H16N4O4." []
synonym: "(2S,3R)-5-carbamimidamido-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidinoproclavaminic acid" EXACT [UniProt:]
synonym: "Guanidinoproclavaminic acid" RELATED [KEGG COMPOUND:]
synonym: "Amidinoproclavaminate" RELATED [KEGG COMPOUND:]
synonym: "C9H16N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPNWPLYZGCKKFY-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:15426
name: deoxyamidinoproclavaminic acid
alt_id: CHEBI:14113
alt_id: CHEBI:4411
alt_id: CHEBI:44845
alt_id: CHEBI:10791
def: "A guanidine that has formula C9H16N4O3." []
synonym: "(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxyamidinoproclavaminic acid" EXACT [UniProt:]
synonym: "Deoxyamidinoproclavaminate" RELATED [KEGG COMPOUND:]
synonym: "Deoxyguanidinoproclavaminic acid" RELATED [KEGG COMPOUND:]
synonym: "DEOXYGUANIDINOPROCLAVAMINIC ACID" RELATED [PDBeChem:]
synonym: "C9H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYADDEKIZFRINK-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:29091
name: nocardicin E
alt_id: CHEBI:14663
alt_id: CHEBI:25571
def: "A nocardicin that has formula C19H17N3O7." []
synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H17N3O7" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-HKHZIIAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58610
is_a: CHEBI:25572

[Term]
id: CHEBI:46634
name: carbapenemcarboxylic acid
synonym: "carbapenemcarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:46633

[Term]
id: CHEBI:615
name: 1-carbapenem-3-carboxylic acid
def: "A carbapenemcarboxylic acid that has formula C7H7NO3." []
synonym: "2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbapenem-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "SQ 27860" RELATED [ChemIDplus:]
synonym: "1-Carbapen-2-em-3-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC=C(N1C(=O)C2)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSIMZHVOQZIAOY-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46634

[Term]
id: CHEBI:58998
name: carbapenem MM22383
def: "A carbapenem-3-carboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position." []
synonym: "(5R,6S)-2-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R,6S)-3-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "MM22383" RELATED [ChEBI:]
synonym: "C13H16N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(S\\C=C\\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRPNUZWHFGSGRV-RZFSBTTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46634

[Term]
id: CHEBI:46701
name: pyrrolidinemonocarboxylic acid
synonym: "pyrrolidinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:46767

[Term]
id: CHEBI:44828
name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
is_a: CHEBI:46815
is_a: CHEBI:25384

[Term]
id: CHEBI:26536
name: retinoic acid
def: "A retinoid that has formula C20H28O2." []
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:15036

[Term]
id: CHEBI:15367
name: all-trans-retinoic acid
alt_id: CHEBI:8815
alt_id: CHEBI:45376
def: "A retinoic acid that has formula C20H28O2." []
synonym: "tretinoin" RELATED [ChemIDplus:]
synonym: "Stieva-A" RELATED BRAND_NAME [DrugBank:]
synonym: "Vesanoid" RELATED BRAND_NAME [DrugBank:]
synonym: "Retisol-A" RELATED BRAND_NAME [DrugBank:]
synonym: "Retin-A" RELATED BRAND_NAME [DrugBank:]
synonym: "Renova" RELATED BRAND_NAME [DrugBank:]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tretinoine (French) (EINECS)" RELATED [KEGG COMPOUND:]
synonym: "AGN 100335" RELATED [KEGG COMPOUND:]
synonym: "Ro 1-5488" RELATED [KEGG COMPOUND:]
synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Vitamin A1 acid" RELATED [KEGG COMPOUND:]
synonym: "beta-Retinoic acid" RELATED [KEGG COMPOUND:]
synonym: "Vitamin A acid" RELATED [KEGG COMPOUND:]
synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" RELATED [KEGG COMPOUND:]
synonym: "all-trans-beta-Retinoic acid" RELATED [KEGG COMPOUND:]
synonym: "Tretin M" RELATED [KEGG COMPOUND:]
synonym: "Acide retinoique (French) (DSL)" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Vitamin A acid" RELATED [KEGG COMPOUND:]
synonym: "Retinoic acid" RELATED [KEGG COMPOUND:]
synonym: "all-(E)-Retinoic acid" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Tretinoin" RELATED [KEGG COMPOUND:]
synonym: "trans-Retinoic acid" RELATED [KEGG COMPOUND:]
synonym: "RETINOIC ACID" RELATED [PDBeChem:]
synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35291
is_a: CHEBI:26536

[Term]
id: CHEBI:46856
name: 11-cis-retinoic acid
def: "A retinoic acid that has formula C20H28O2." []
synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7E,9E,11Z,13E)-retinoic acid" RELATED [JCBN:]
synonym: "(11Z)-retinoic acid" RELATED [ChEBI:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-JPXMXQIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26536

[Term]
id: CHEBI:6067
name: isotretinoin
def: "A retinoic acid that has formula C20H28O2." []
synonym: "(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-cis-Vitamin A acid" RELATED [ChemIDplus:]
synonym: "isotretinoine" RELATED INN [ChemIDplus:]
synonym: "isotretinoino" RELATED [ChemIDplus:]
synonym: "13-cis-retinoic acid" RELATED [JCBN:]
synonym: "Neovitamin A acid" RELATED [ChemIDplus:]
synonym: "Accutane" RELATED BRAND_NAME [DrugBank:]
synonym: "Amnesteem" RELATED BRAND_NAME [DrugBank:]
synonym: "(7E,9E,11E,13Z)-retinoic acid" RELATED [JCBN:]
synonym: "Claravis" RELATED BRAND_NAME [DrugBank:]
synonym: "isotretinoinum" RELATED INN [ChemIDplus:]
synonym: "13-RA" RELATED [ChemIDplus:]
synonym: "isotretinoin" RELATED INN [ChemIDplus:]
synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26536

[Term]
id: CHEBI:46891
name: azetidinecarboxylic acid
synonym: "azetidinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38777

[Term]
id: CHEBI:38108
name: azetidine-2-carboxylic acid
def: "An azetidinecarboxylic acid that has formula C4H7NO2." []
synonym: "azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46891

[Term]
id: CHEBI:6198
name: (S)-azetidine-2-carboxylic acid
def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." []
synonym: "(S)-azetidine-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "(S)-2-azetidinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "L-Azetidine 2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "(2S)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azetidyl-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-(-)-Azetidine-2-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38108

[Term]
id: CHEBI:38115
name: (S,R,R)-nicotianamine
def: "A nicotianamine that has formula C12H21N3O6." []
synonym: "(2S)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25520

[Term]
id: CHEBI:17721
name: (S,S,S)-nicotianamine
alt_id: CHEBI:7555
alt_id: CHEBI:14644
def: "A nicotianamine that has formula C12H21N3O6." []
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nicotianamine" RELATED [KEGG COMPOUND:]
synonym: "C12H21N3O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25520
relationship: is_conjugate_acid_of CHEBI:62921

[Term]
id: CHEBI:38109
name: (R)-azetidine-2-carboxylic acid
def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." []
synonym: "(2R)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38108

[Term]
id: CHEBI:38113
name: (R,R,R)-nicotianamine
def: "A nicotianamine that has formula C12H21N3O6." []
synonym: "(2R)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25520

[Term]
id: CHEBI:38114
name: (R,S,S)-nicotianamine
def: "A nicotianamine that has formula C12H21N3O6." []
synonym: "(2R)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-XHNCKOQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25520

[Term]
id: CHEBI:25427
name: mugineic acids
synonym: "mugineic acid family phytosiderophores" RELATED [UniProt:]
synonym: "MAs" RELATED [ChEBI:]
is_a: CHEBI:27093
is_a: CHEBI:46891

[Term]
id: CHEBI:25426
name: mugineic acid
def: "An azetidinecarboxylic acid that is the parent of the class of mugineic acids." []
synonym: "4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-(3-Carboxypropylamino)-2-hydroxy-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJRGEVKCJPPZIT-JBDRJPRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25427
relationship: is_conjugate_acid_of CHEBI:58505

[Term]
id: CHEBI:38158
name: 3-hydroxymugineic acid
def: "A mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position." []
synonym: "4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-HMA" RELATED [ChemIDplus:]
synonym: "3-hydroxymugineic acid" EXACT [ChemIDplus:]
synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-PQFOHKHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25427

[Term]
id: CHEBI:20013
name: 3-epi-3-hydroxymugineic acid
def: "A tricarboxylic acid that has formula C12H20N2O9." []
synonym: "4-[(2S,3S)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-epihydroxymugineic acid" RELATED [UniProt:]
synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-LJASKYJCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58488
is_a: CHEBI:27093

[Term]
id: CHEBI:19274
name: 2'-deoxymugineic acid
def: "A tricarboxylic acid that has formula C12H20N2O7." []
synonym: "(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N2O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUZKLRTTYZOCSD-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58487
is_a: CHEBI:27093

[Term]
id: CHEBI:38159
name: 3-epi-3-hydroxy-2'-deoxymugineic acid
def: "A mugineic acid that has formula C12H20N2O8." []
synonym: "(2S,3S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-3-hydroxyazetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-epihydroxy-2'-deoxymugineic acid" RELATED [UniProt:]
synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQYFTKWTXJZWBK-JBDRJPRFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58684
is_a: CHEBI:25427

[Term]
id: CHEBI:38160
name: 3''-deamino-3''-oxonicotianamine
def: "A mugineic acid that has formula C12H18N2O7." []
synonym: "(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSBHIGYNXQIUQY-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25427
relationship: is_conjugate_acid_of CHEBI:58685

[Term]
id: CHEBI:25520
name: nicotianamine
def: "A mugineic acid that has formula C12H21N3O6." []
synonym: "1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25427

[Term]
id: CHEBI:39788
name: (2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid
is_a: CHEBI:46891
is_a: CHEBI:46959
is_a: CHEBI:35358

[Term]
id: CHEBI:46927
name: dioxanecarboxylic acid
synonym: "dioxanecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:46926
is_a: CHEBI:25384

[Term]
id: CHEBI:46471
name: (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
is_a: CHEBI:38785
is_a: CHEBI:25477
is_a: CHEBI:46956
is_a: CHEBI:25384

[Term]
id: CHEBI:1374
name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid
is_a: CHEBI:46969
is_a: CHEBI:25384

[Term]
id: CHEBI:46978
name: thiazinemonocarboxylic acid
synonym: "thiazinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38326

[Term]
id: CHEBI:44267
name: (2R)-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978

[Term]
id: CHEBI:41435
name: 2-[carboxy-(2-furan-2-yl-2-methoxyiminoacetylamino)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46975
is_a: CHEBI:46978
is_a: CHEBI:24129

[Term]
id: CHEBI:43487
name: (2S)-2-\{(R)-carboxy[(2-thienylacetyl)amino]methyl\}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:26961

[Term]
id: CHEBI:45976
name: (4S)-2-\{(R)-carboxy-[(2-thien-2-ylacetyl)amino]methyl\}-5-methylene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:26961

[Term]
id: CHEBI:41453
name: (2R)-5-methyl-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:26961

[Term]
id: CHEBI:41484
name: (2R)-5-methylene-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
is_a: CHEBI:46978
is_a: CHEBI:46975
is_a: CHEBI:26961

[Term]
id: CHEBI:39073
name: 6-carboxyfluorescein
def: "A monocarboxylic acid that has formula C21H12O7." []
synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-" RELATED [ChemIDplus:]
synonym: "C21H12O7" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZTDTCNHAFUJOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:48155
name: tetrahydrofurancarboxylic acid
synonym: "tetrahydrofurancarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:26912
is_a: CHEBI:25384

[Term]
id: CHEBI:45960
name: (2S)-tetrahydrofuran-2-carboxylic acid
is_a: CHEBI:48155

[Term]
id: CHEBI:48345
name: pyrazinecarboxylic acid
synonym: "pyrazinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:38314
is_a: CHEBI:25384

[Term]
id: CHEBI:44596
name: (1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
is_a: CHEBI:48393
is_a: CHEBI:25384

[Term]
id: CHEBI:48436
name: thiophenecarboxylic acid
synonym: "thiophenecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26961

[Term]
id: CHEBI:48512
name: pyranmonocarboxylic acid
synonym: "pyranmonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26407

[Term]
id: CHEBI:48652
name: 1,3-thiazolemonocarboxylic acid
synonym: "1,3-thiazolemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38418

[Term]
id: CHEBI:44093
name: 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
is_a: CHEBI:48652
is_a: CHEBI:24922

[Term]
id: CHEBI:46226
name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
is_a: CHEBI:48652

[Term]
id: CHEBI:403
name: (S)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid
is_a: CHEBI:48652
is_a: CHEBI:37947

[Term]
id: CHEBI:46230
name: 1,3-thiazole-4-carboxylic acid
is_a: CHEBI:48652

[Term]
id: CHEBI:45943
name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
is_a: CHEBI:18379
is_a: CHEBI:48652

[Term]
id: CHEBI:17165
name: Photinus luciferin
alt_id: CHEBI:8172
alt_id: CHEBI:22004
alt_id: CHEBI:12731
def: "A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position." []
synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "firefly luciferin" RELATED [ChemIDplus:]
synonym: "(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Photinus luciferin" EXACT [KEGG COMPOUND:]
synonym: "C11H8N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:48652
relationship: is_conjugate_acid_of CHEBI:58038

[Term]
id: CHEBI:16792
name: oxidized Photinus luciferin
alt_id: CHEBI:25744
alt_id: CHEBI:14711
alt_id: CHEBI:44633
alt_id: CHEBI:7829
def: "A Photinus luciferin that has formula C10H6N2O2S2." []
synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxidized Photinus luciferin" EXACT [KEGG COMPOUND:]
synonym: "C10H6N2O2S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(sc2c1)C1=NC(=O)CS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJVOROULKOMTKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57900
is_a: CHEBI:17165

[Term]
id: CHEBI:40688
name: 5'-O-[(\{[2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato\}oxy)phosphinato]adenosine
is_a: CHEBI:48652

[Term]
id: CHEBI:48683
name: piperazinecarboxylic acid
synonym: "piperazinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:25384

[Term]
id: CHEBI:55357
name: (R)-piperazine-2-carboxylic acid
def: "A piperazine-2-carboxylic acid having (R)-configuration." []
synonym: "(2R)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48683
relationship: is_conjugate_acid_of CHEBI:55358

[Term]
id: CHEBI:55392
name: (S)-piperazine-2-carboxylic acid
def: "A piperazine-2-carboxylic acid having (S)-configuration." []
synonym: "(2S)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48683
relationship: is_conjugate_acid_of CHEBI:55393

[Term]
id: CHEBI:48691
name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid
def: "Propanoic acid in which one of the methyl hydrogens is substituted by a cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl group." []
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid" EXACT [UniProt:]
synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionic acid" RELATED [ChEBI:]
synonym: "C9H12O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:60087
is_a: CHEBI:23469

[Term]
id: CHEBI:10472
name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid
def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." []
synonym: "cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:]
synonym: "cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-IONNQARKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48691
relationship: is_conjugate_acid_of CHEBI:60089

[Term]
id: CHEBI:48690
name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid
def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." []
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48691
relationship: is_conjugate_acid_of CHEBI:60088

[Term]
id: CHEBI:48866
name: thiadiazolecarboxylic acid
synonym: "thiadiazolecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38099

[Term]
id: CHEBI:42691
name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
is_a: CHEBI:48866

[Term]
id: CHEBI:48875
name: thiazolidinemonocarboxylic acid
synonym: "thiazolidinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:35622
is_a: CHEBI:25384

[Term]
id: CHEBI:39764
name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875

[Term]
id: CHEBI:42629
name: (2R,4S)-N-\{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl\}-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
is_a: CHEBI:48875
is_a: CHEBI:22715

[Term]
id: CHEBI:44840
name: (2R,4S)-2-[(1R)-1-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875
is_a: CHEBI:38418

[Term]
id: CHEBI:40985
name: (2R,4S)-2-[(1R)-1-\{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875

[Term]
id: CHEBI:45171
name: (4R)-1,3-thiazolidine-4-carboxylic acid
is_a: CHEBI:48875

[Term]
id: CHEBI:61637
name: N,S-isopropylidene-D-penicillamine
def: "A thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5." []
synonym: "(S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid" RELATED [ChEBI:]
synonym: "(4S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO2S/c1-7(2)5(6(10)11)9-8(3,4)12-7/h5,9H,1-4H3,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILJCRVOHKUEEIW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48875

[Term]
id: CHEBI:48895
name: thiazepinemonocarboxylic acid
synonym: "thiazepinemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:48893
is_a: CHEBI:25384

[Term]
id: CHEBI:42441
name: (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
is_a: CHEBI:48895
is_a: CHEBI:35727

[Term]
id: CHEBI:46458
name: (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid
is_a: CHEBI:48895
is_a: CHEBI:48896

[Term]
id: CHEBI:15424
name: dihydroclavaminic acid
alt_id: CHEBI:14146
alt_id: CHEBI:12884
alt_id: CHEBI:4558
def: "A monocarboxylic acid that has formula C8H12N2O4." []
synonym: "(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroclavaminic acid" EXACT [UniProt:]
synonym: "Dihydroclavaminic acid" EXACT [KEGG COMPOUND:]
synonym: "Dihydroclavaminate" RELATED [KEGG COMPOUND:]
synonym: "C8H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BONQGFBLZGPXMG-PIYBLCFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:15423
name: clavaminic acid
alt_id: CHEBI:14003
alt_id: CHEBI:3733
def: "A monocarboxylic acid that has formula C8H10N2O4." []
synonym: "(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "clavaminic acid" EXACT [UniProt:]
synonym: "Clavaminic acid" EXACT [KEGG COMPOUND:]
synonym: "Clavaminate" RELATED [KEGG COMPOUND:]
synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)N1[C@H](C(O)=O)\\C(O2)=C\\CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQHALSXZONOXGJ-WHJCQOFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:50730
name: montelukast
alt_id: CHEBI:49756
alt_id: CHEBI:6992
def: "An alkyl sulfide that has formula C35H36ClNO3S." []
synonym: "MONTELUKAST" EXACT [PDBeChem:]
synonym: "(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid" RELATED [ChemIDplus:]
synonym: "1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid" RELATED [Patent:]
synonym: "Montelukast" EXACT [KEGG COMPOUND:]
synonym: "montelukast" RELATED INN [ChEBI:]
synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H36ClNO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:25384
is_a: CHEBI:22327
relationship: is_conjugate_acid_of CHEBI:49165

[Term]
id: CHEBI:48970
name: montelukast nitrile
def: "A nitrile that has formula C35H35ClN2OS." []
synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrile" RELATED [Patent:]
synonym: "C35H35ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFNFSZSLPYLMBG-LDXVMNHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:33012
name: nocardicin F
def: "A nocardicin that has formula C19H17N3O7." []
synonym: "(2R)-{(3S)-3-[(2E)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H17N3O7" RELATED FORMULA [ChemIDplus:]
synonym: "O\\N=C(\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-ORWLQXDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25572
is_a: CHEBI:25384

[Term]
id: CHEBI:30863
name: 5-azaorotic acid
def: "A 1,3,5-triazine that has formula C4H3N3O4." []
synonym: "oxonic acid" RELATED [ChemIDplus:]
synonym: "1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1nc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYYCJUAHISIHTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26588
is_a: CHEBI:36588
is_a: CHEBI:25384

[Term]
id: CHEBI:50396
name: naphthyloxyacetic acid
synonym: "(naphthalenyloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:44588
name: 1-naphthyloxyacetic acid
alt_id: CHEBI:33078
alt_id: CHEBI:44587
def: "A naphthyloxyacetic acid that has formula C12H10O3." []
synonym: "(1-naphthyloxy)acetic acid" RELATED [IUPAC:]
synonym: "(1-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:]
synonym: "1-naphthoxyacetic acid" RELATED [ChemIDplus:]
synonym: "(naphthalen-1-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthyloxyacetic acid" EXACT [ChemIDplus:]
synonym: "NAPHTHYLOXYACETIC ACID" RELATED [PDBeChem:]
synonym: "C12H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHRYSOFWKRRLMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50396

[Term]
id: CHEBI:50397
name: 2-naphthyloxyacetic acid
def: "A naphthyloxyacetic acid that has formula C12H10O3." []
synonym: "(naphthalen-2-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:]
synonym: "beta-naphthoxyacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-naphthoxyacetic acid" RELATED [ChemIDplus:]
synonym: "O-(2-naphthyl)glycolic acid" RELATED [ChemIDplus:]
synonym: "beta-naphthyloxyacetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-NOXA" RELATED [NIST Chemistry WebBook:]
synonym: "(beta-naphthalenyloxy)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(2-naphthyloxy)acetic acid" RELATED [ChemIDplus:]
synonym: "NOXA" RELATED [ChemIDplus:]
synonym: "C12H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZCJYMOBWVJQGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50396

[Term]
id: CHEBI:50430
name: N-(3-carboxypropanoyl)-N-hydroxyputrescine
def: "A N-substituted putrescine that has formula C8H16N2O4." []
synonym: "4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSP" RELATED [ChEBI:]
synonym: "N-hydroxy-N-succinylputrescine" RELATED [ChEBI:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJMSTRBGVUJGAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26406
is_a: CHEBI:25384

[Term]
id: CHEBI:50431
name: pre-putrebactin
def: "A monocarboxylic acid that has formula C16H30N4O7." []
synonym: "4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30N4O7" RELATED FORMULA [ChEBI:]
synonym: "NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMTPETIUERTJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:15957
name: stipitatic acid
alt_id: CHEBI:9272
alt_id: CHEBI:15116
alt_id: CHEBI:26777
def: "A derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6." []
synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stipitatate" RELATED [KEGG COMPOUND:]
synonym: "stipitatic acid" EXACT [UniProt:]
synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)cc(=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANEBWDNUQVPSJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_parent_hydride CHEBI:37519
relationship: is_conjugate_acid_of CHEBI:57587

[Term]
id: CHEBI:31174
name: adapalene
def: "A polycyclic alkane that has formula C28H28O3." []
synonym: "adapalene" RELATED INN [ChemIDplus:]
synonym: "adapaleno" RELATED INN [ChemIDplus:]
synonym: "6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid" RELATED [ChemIDplus:]
synonym: "Adaferin" RELATED BRAND_NAME [DrugBank:]
synonym: "6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "adapalene" RELATED INN [ChEBI:]
synonym: "Differine" RELATED BRAND_NAME [DrugBank:]
synonym: "adapalenum" RELATED INN [ChemIDplus:]
synonym: "C28H28O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35713
is_a: CHEBI:25384

[Term]
id: CHEBI:50648
name: alitretinoin
def: "A retinoid that has formula C20H28O2." []
synonym: "alitretinoine" RELATED INN [ChEBI:]
synonym: "9-cis-Tretinoin" RELATED [ChemIDplus:]
synonym: "alitretinoinum" RELATED INN [ChEBI:]
synonym: "alitretinoina" RELATED INN [ChEBI:]
synonym: "(9cis)-retinoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [IUPAC:]
synonym: "9(Z)-Retinoic acid" RELATED [ChemIDplus:]
synonym: "Panretin" RELATED BRAND_NAME [DrugBank:]
synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:25384

[Term]
id: CHEBI:50173
name: all-trans-acitretin
def: "An acitretin that has formula C21H26O3." []
synonym: "acitretin" RELATED INN [KEGG DRUG:]
synonym: "all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid" RELATED INN [ChemIDplus:]
synonym: "(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid" RELATED [ChemIDplus:]
synonym: "Acitretina" RELATED [ChemIDplus:]
synonym: "(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acitretine" RELATED [ChemIDplus:]
synonym: "Acitretinum" RELATED [ChemIDplus:]
synonym: "Etretin" RELATED [ChemIDplus:]
synonym: "Neotigason" RELATED BRAND_NAME [ChEBI:]
synonym: "Soriatane" RELATED BRAND_NAME [DrugBank:]
synonym: "C21H26O3" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-AQFIFDHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50172
is_a: CHEBI:26537
is_a: CHEBI:25384

[Term]
id: CHEBI:50899
name: 3-cyclopentylpropionic acid
alt_id: CHEBI:39989
def: "A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group." []
synonym: "cyclopentylpropionic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cyclopentanepropionic acid" RELATED [ChemIDplus:]
synonym: "3-cyclopentylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclopentanepropanoic acid" RELATED [ChemIDplus:]
synonym: "3-CYCLOPENTYL-PROPIONIC ACID" RELATED [PDBeChem:]
synonym: "C8H14O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRPLANDPDWYOMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:2972
name: baclofen
def: "A primary amine that has formula C10H12ClNO2." []
synonym: "4-Amino-3-(4-chlorophenyl)butyric acid" RELATED [ChemIDplus:]
synonym: "beta-(Aminomethyl)-4-chlorobenzenepropanoic acid" RELATED [ChemIDplus:]
synonym: "baclofeno" RELATED INN [WHO MedNet:]
synonym: "beta-(p-Chlorophenyl)-gamma-aminobutyric acid" RELATED [ChemIDplus:]
synonym: "beta-(Aminomethyl)-p-chlorohydrocinnamic acid" RELATED [ChemIDplus:]
synonym: "baclofene" RELATED INN [WHO MedNet:]
synonym: "gamma-Amino-beta-(p-chlorophenyl)butyric acid" RELATED [ChemIDplus:]
synonym: "DL-Baclofen" RELATED [ChemIDplus:]
synonym: "baclofen" RELATED INN [WHO MedNet:]
synonym: "beta-(4-Chlorophenyl)gaba" RELATED [ChemIDplus:]
synonym: "baclofenum" RELATED INN [WHO MedNet:]
synonym: "(+-)-Baclofen" RELATED [ChemIDplus:]
synonym: "DL-4-Amino-3-p-chlorophenylbutanoic acid" RELATED [ChemIDplus:]
synonym: "4-amino-3-(4-chlorophenyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12ClNO2" RELATED FORMULA [KEGG DRUG:]
synonym: "NCC(CC(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPYSYYIEGFHWSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:32877

[Term]
id: CHEBI:51617
name: 5-carboxyfluorescein
def: "A monocarboxylic acid that has formula C21H12O7." []
synonym: "4-Carboxyfluorescein" RELATED [ChemIDplus:]
synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-FAM" RELATED [ChEBI:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-" RELATED [ChemIDplus:]
synonym: "4(5)-Carboxyfluorescein" RELATED [ChemIDplus:]
synonym: "C21H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJYVEMPWNAYQQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51619
name: 5(6)-carboxy-2',7'-dichlorofluorescein
synonym: "CDCF" RELATED [ChemIDplus:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51666
name: 7-methoxycoumarin-4-acetic acid
alt_id: CHEBI:110724
def: "A monocarboxylic acid that has formula C12H10O5." []
synonym: "(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid" RELATED [ChEBI:]
synonym: "C12H10O5" RELATED FORMULA [ChEBI:]
synonym: "C12H10O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2c(CC(O)=O)cc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEKAXIFHLIITGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51783
name: ATTO 425-2
def: "A 7-aminocoumarin that has formula C22H27NO6." []
synonym: "ATTO 425 free acid" RELATED [ChEBI:]
synonym: "4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27NO6" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(O)=O)c3cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNDDWSAHNYBXKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:51769

[Term]
id: CHEBI:51784
name: ATTO 425-3
def: "A pyrrolidinone that has formula C26H30N2O8." []
synonym: "ATTO 425 succinimidyl ester" RELATED [ChEBI:]
synonym: "ATTO 425 NHS-ester" RELATED [ChEBI:]
synonym: "ethyl 9-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H30N2O8" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUEQEMDTFPYCDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:51785
name: ATTO 425-4
def: "A dicarboximide that has formula C28H33N3O7." []
synonym: "ethyl 9-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 425 maleimide" RELATED [ChEBI:]
synonym: "C28H33N3O7" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCN4C(=O)C=CC4=O)c3cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUWXBTJMNRLPKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:51786
name: ATTO 425-7
def: "A thiabicycloalkane that has formula C37H53N5O7S." []
synonym: "ATTO 425 biotin derivative" RELATED [ChEBI:]
synonym: "ethyl 6,8,8-trimethyl-2-oxo-9-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H53N5O7S" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPVYZZMUDCZDQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38297

[Term]
id: CHEBI:34847
name: metrizoic acid
def: "A monocarboxylic acid that has formula C12H11I3N2O4." []
synonym: "3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:]
synonym: "acidum metrizoicum" RELATED [ChemIDplus:]
synonym: "3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metrizoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid" RELATED [ChemIDplus:]
synonym: "3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid" RELATED [ChemIDplus:]
synonym: "acide metrizoique" RELATED [ChemIDplus:]
synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGGDNPWHMNJRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:51886
name: BODIPY FL
def: "A BODIPY dye that has formula C14H15BF2N2O2." []
synonym: "(3-{5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:]
synonym: "C14H15BF2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJDJEJIINKBPHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:25384

[Term]
id: CHEBI:52125
name: (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
def: "A monocarboxylic acid that has formula C12H8F2O5." []
synonym: "(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8F2O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOOHJLFUKMXKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:3561
name: cetirizine
def: "A monocarboxylic acid that has formula C21H25ClN2O3." []
synonym: "Cetirizin" RELATED [ChEBI:]
synonym: "cetirizine" RELATED INN [KEGG DRUG:]
synonym: "cetirizine" RELATED INN [ChEBI:]
synonym: "cetirizina" RELATED INN [ChemIDplus:]
synonym: "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetirizinum" RELATED INN [ChemIDplus:]
synonym: "C21H25ClN2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:52448
name: amino monocarboxylic acid
synonym: "amino monocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:6039
name: isopimaric acid
def: "A carbotricyclic compound that has formula C20H30O2." []
synonym: "Isopimaric acid" EXACT [KEGG COMPOUND:]
synonym: "(13S)-pimara-7,15-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Epi-isopimaric acid" RELATED [ChemIDplus:]
synonym: "(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXYATHGRPJZBNA-KRFUXDQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849
is_a: CHEBI:38032
relationship: has_parent_hydride CHEBI:52280
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58924

[Term]
id: CHEBI:52692
name: BODIPY R6G
def: "A BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position." []
synonym: "4,4-difluoro-5-phenyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:]
synonym: "(3-{5-[(5-phenyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15BF2N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFLLOBSXBJAGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:25384

[Term]
id: CHEBI:52795
name: ATTO 520-2(1+)
def: "The cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene." []
synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1/b24-19-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUXJFVSSOFFDHC-CLCOLTQESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:25384

[Term]
id: CHEBI:545959
name: homovanillic acid
alt_id: CHEBI:5758
def: "The 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid." []
synonym: "Vanillacetic acid" RELATED [ChemIDplus:]
synonym: "3-Methoxy-4-hydroxyphenylacetic acid" RELATED [ChEBI:]
synonym: "4-Hydroxy-3-methoxybenzeneacetic acid" RELATED [ChEBI:]
synonym: "HVA" RELATED [ChemIDplus:]
synonym: "Homovanillic acid" EXACT [KEGG COMPOUND:]
synonym: "2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CC(O)=O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:35618

[Term]
id: CHEBI:41971
name: HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE
is_a: CHEBI:25384

[Term]
id: CHEBI:101853
name: gemifloxacin
def: "A 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position." []
synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gemifloxacin" RELATED INN [KEGG DRUG:]
synonym: "CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRCVYEYHRGVLOC-HYARGMPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:25384
is_a: CHEBI:36624

[Term]
id: CHEBI:53749
name: gemifloxacin mesylate
def: "The mesylate salt of gemifloxacin." []
synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24FN5O7S" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIYMVSQRGZEYAX-CWUUNJJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:31205
name: amlexanox
alt_id: CHEBI:250549
def: "A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position." []
synonym: "amlexanox" RELATED INN [KEGG DRUG:]
synonym: "2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amlexanoxum" RELATED INN [DrugBank:]
synonym: "amlexanoxo" RELATED INN [DrugBank:]
synonym: "C16H14N2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGRYPYWGNKJSDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53792
is_a: CHEBI:25384

[Term]
id: CHEBI:546274
name: (4-hydroxy-3-nitrophenyl)acetic acid
alt_id: CHEBI:44475
def: "Acetic acid derivative carrying a 2-hydroxy-3-nitrophenyl substituent at C-2." []
synonym: "(4-hydroxy-3-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-hydroxy-3-nitrophenyl)acetic acid" RELATED [ChEMBL:]
synonym: "2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID" RELATED [PDBeChem:]
synonym: "C8H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:53794

[Term]
id: CHEBI:53798
name: (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid
def: "An acetic acid derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." []
synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrohydroxyiodophenylacetic acid" RELATED [ChEBI:]
synonym: "4-hydroxy-3-iodo-5-nitro-benzeneacetic acid" RELATED [ChemIDplus:]
synonym: "Nip-hapten" RELATED [ChemIDplus:]
synonym: "C8H6INO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPWFDZXSCIFGNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:53799

[Term]
id: CHEBI:53797
name: (4-hydroxy-5-iodo-3-nitrophenyl)acetyl group
def: "An acetyl group derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." []
synonym: "NIP" RELATED [ChEBI:]
synonym: "(4-hydroxy-5-iodo-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5INO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:55343
name: 4-hydroxy-5-iodo-3-nitrophenylacetyl-O-succinimide ester
def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid." []
synonym: "NIP-O-succinimide" RELATED [ChEBI:]
synonym: "NIP-O-Su" RELATED [ChEBI:]
synonym: "1-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9IN2O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9IN2O7/c13-7-3-6(4-8(12(7)19)15(20)21)5-11(18)22-14-9(16)1-2-10(14)17/h3-4,19H,1-2,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGRJDGSLCNYUDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53165

[Term]
id: CHEBI:55444
name: 2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
def: "1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure." []
synonym: "2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "THZ" RELATED [ChEBI:]
synonym: "thyazolidine" RELATED [ChEBI:]
synonym: "THYAZ" RELATED [ChEBI:]
synonym: "trimethylthiazolidin-4-carboxilic acid" RELATED [ChEBI:]
synonym: "trimethylthiazolidin-4-carboxylic acid" RELATED [ChEBI:]
synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1NC(C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQQSPQRNCBFBSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35622
is_a: CHEBI:25384

[Term]
id: CHEBI:2255
name: 7beta-aminocephalosporanic acid
def: "The active nucleus for the synthesis of cephalosporins and intermediates." []
synonym: "(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Aminocephalosporinic acid" RELATED [KEGG COMPOUND:]
synonym: "7-ACA" RELATED [KEGG COMPOUND:]
synonym: "7-Aminocephalosporanic acid" RELATED [KEGG COMPOUND:]
synonym: "3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSHGZXNAXBPPDL-HZGVNTEJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:27384
name: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid
alt_id: CHEBI:20431
alt_id: CHEBI:1886
alt_id: CHEBI:20430
alt_id: CHEBI:11730
def: "An imidazol-4-one having a 2-carboxyethyl substituent at the 5-position." []
synonym: "4,5-Dihydro-5-oxo-1H-imidazole-4-propanoic acid" RELATED [ChemIDplus:]
synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Imidazol-4-one-5-propionic acid" RELATED [ChemIDplus:]
synonym: "4-Imidazolone-5-propanoate" RELATED [KEGG COMPOUND:]
synonym: "4,5-Dihydro-4-oxo-5-imidazolepropanoate" RELATED [KEGG COMPOUND:]
synonym: "4-Imidazolone-5-propionic acid" RELATED [KEGG COMPOUND:]
synonym: "3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid" RELATED [UniProt:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC1NC=NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEXMLHKQVUFYME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20432
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:57255

[Term]
id: CHEBI:7476
name: naproxen
alt_id: CHEBI:603695
def: "A non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation  and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes." []
synonym: "(+)-2-(Methoxy-2-naphthyl)-propionic acid" RELATED [ChemIDplus:]
synonym: "naproxeno" RELATED INN [ChemIDplus:]
synonym: "(+)-2-(Methoxy-2-naphthyl)-propionsaeure" RELATED [ChemIDplus:]
synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:]
synonym: "(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:]
synonym: "(+)-Naproxen" RELATED [ChemIDplus:]
synonym: "(+)-(S)-Naproxen" RELATED [ChemIDplus:]
synonym: "naproxene" RELATED INN [ChemIDplus:]
synonym: "naproxen" RELATED INN [DrugBank:]
synonym: "(S)-(+)-Naproxen" RELATED [ChemIDplus:]
synonym: "naproxenum" RELATED INN [ChemIDplus:]
synonym: "(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:]
synonym: "(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:]
synonym: "Naproxen" EXACT [KEGG COMPOUND:]
synonym: "(S)-Naproxen" RELATED [ChemIDplus:]
synonym: "(S)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:]
synonym: "(S)-2-(6-Methoxy-2-naphthyl)propanoic acid" RELATED [ChemIDplus:]
synonym: "naproxen" EXACT [ChEMBL:]
synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59527

[Term]
id: CHEBI:55501
name: 4-methoxyphenylacetic acid
def: "A phenylacetic acid molecule carrying a 4-methoxy substituent, used as an intermediate for pharmaceuticals and other organic synthesis." []
synonym: "MOPA" RELATED [NIST Chemistry WebBook:]
synonym: "benzeneacetic acid" RELATED [ChEBI:]
synonym: "2-(p-Anisyl)acetic acid" RELATED [ChemIDplus:]
synonym: "(4-Methoxyphenyl)acetic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-Methoxyphenylacetic acid" RELATED [ChemIDplus:]
synonym: "Homoanisic acid" RELATED [ChemIDplus:]
synonym: "p-methoxy-alpha-toluic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(4-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methoxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CC(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRPFNQUDKRYCNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:25235

[Term]
id: CHEBI:3395
name: carbidopa
alt_id: CHEBI:212626
def: "The hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." []
synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate" RELATED [ChemIDplus:]
synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate" RELATED [ChEBI:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate" RELATED [ChEBI:]
synonym: "(S)-(-)-carbidopa hydrate" RELATED [ChEBI:]
synonym: "carbidopa monohydrate" RELATED [DrugBank:]
synonym: "L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate" RELATED [ChEBI:]
synonym: "carbidopum monohydricum" RELATED [ChEBI:]
synonym: "carbidopa" RELATED INN [ChemIDplus:]
synonym: "(S)-carbidopa hydrate" RELATED [ChEBI:]
synonym: "carbidopa hydrate" RELATED [ChEBI:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid monohydrate" RELATED [ChEBI:]
synonym: "C10H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24631
is_a: CHEBI:35505
is_a: CHEBI:25384
is_a: CHEBI:33566

[Term]
id: CHEBI:39585
name: carbidopa (anhydrous)
def: "3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." []
synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid" RELATED [ChEBI:]
synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid" RELATED [ChemIDplus:]
synonym: "L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid" RELATED [ChemIDplus:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-carbidopa" RELATED [ChEBI:]
synonym: "(S)-carbidopa" RELATED [ChEBI:]
synonym: "carbidopum" RELATED INN [ChemIDplus:]
synonym: "L-alpha-methyldopahydrazine" RELATED [ChemIDplus:]
synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZFNLOMSOLWIDK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24631
is_a: CHEBI:25384
is_a: CHEBI:33566

[Term]
id: CHEBI:59352
name: chromenemonocarboxylic acid
def: "A chromene compound having a single carboxylic acid function at an unspecified position." []
synonym: "chromenemonocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:23232

[Term]
id: CHEBI:28992
name: 2-hydroxychromene-2-carboxylic acid
alt_id: CHEBI:1150
alt_id: CHEBI:19632
alt_id: CHEBI:59351
def: "A chromene compound having carboxy and hydroxy substituents at the 2-position." []
synonym: "2-hydroxy-2H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(O)Oc2ccccc2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGYIZQLNYONEFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39436
is_a: CHEBI:59352
relationship: is_conjugate_acid_of CHEBI:59350

[Term]
id: CHEBI:46151
name: N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid
def: "A stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position." []
synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:]
synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLLZAVDYYAQESE-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:32876
is_a: CHEBI:35716
relationship: has_parent_hydride CHEBI:36007

[Term]
id: CHEBI:59532
name: F420-0
def: "The fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." []
synonym: "coenzyme F420-0" RELATED [ChEBI:]
synonym: "5-O-{[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N3O12P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNHKLTYSDLGJSR-GQPBWUKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59531
is_a: CHEBI:16648
is_a: CHEBI:26554
is_a: CHEBI:59535
relationship: is_conjugate_acid_of CHEBI:59907

[Term]
id: CHEBI:43007
name: 2-amino-5,6-dimethylbenzimidazole-1-pentanoic acid
def: "A 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position." []
synonym: "5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19N3O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONFQTORHROMJSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27822
is_a: CHEBI:23809
is_a: CHEBI:25384

[Term]
id: CHEBI:59684
name: (1-hydroxycyclopentyl)phenylacetic acid
def: "(1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group." []
synonym: "(1-hydroxycyclopentyl)(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHVVPVXRMHIATI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:25384

[Term]
id: CHEBI:4024
name: cyclopentolate
def: "The ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis  of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." []
synonym: "cyclopentolate" RELATED INN [ChemIDplus:]
synonym: "1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:]
synonym: "2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester" RELATED [ChEBI:]
synonym: "(+-)-cyclopentolate" RELATED [ChEBI:]
synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate" RELATED [ChemIDplus:]
synonym: "alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:]
synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [ChEBI:]
synonym: "cyclopentolatum" RELATED INN [ChemIDplus:]
synonym: "2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate" RELATED [ChEBI:]
synonym: "ciclopentolato" RELATED INN [ChemIDplus:]
synonym: "beta-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [NIST Chemistry WebBook:]
synonym: "Cyclopentolate" EXACT [KEGG COMPOUND:]
synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:50996
is_a: CHEBI:26878

[Term]
id: CHEBI:59688
name: (R)-cyclopentolate
def: "The (R)-enantiomer of cyclopentolate." []
synonym: "ciclopentolato" RELATED INN [ChEBI:]
synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopentolatum" RELATED INN [ChEBI:]
synonym: "cyclopentolate" RELATED INN [ChEBI:]
synonym: "C17H25NO3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKYSRIRYMSLOIN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4024

[Term]
id: CHEBI:59689
name: (S)-cyclopentolate
def: "The (S)-enantiomer of cyclopentolate." []
synonym: "ciclopentolato" RELATED INN [ChEBI:]
synonym: "cyclopentolatum" RELATED INN [ChEBI:]
synonym: "cyclopentolate" RELATED INN [ChEBI:]
synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25NO3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKYSRIRYMSLOIN-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4024

[Term]
id: CHEBI:59738
name: 1,1'-bi(cyclohexyl)-1-carboxylic acid
def: "Cyclohexanecarboxylic acid in which the hydrogen attached to the alpha-carbon is substituted by a cyclohexyl group." []
synonym: "1,1'-bi(cyclohexyl)-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,1'-bicyclohexyl)-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C13H22O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJSRFXJWBKOROD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:4514
name: dicyclomine
alt_id: CHEBI:265774
def: "The ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome." []
synonym: "dicicloverina" RELATED INN [ChemIDplus:]
synonym: "dicycloverinum" RELATED INN [ChemIDplus:]
synonym: "2-(diethylamino)ethyl 1,1&#39;-bi(cyclohexyl)-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicycloverine" RELATED INN [ChEBI:]
synonym: "Dicyclomine" EXACT [KEGG COMPOUND:]
synonym: "2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate" RELATED [ChEMBL:]
synonym: "Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester" RELATED [ChEMBL:]
synonym: "DICYCLOMINE" EXACT [ChEMBL:]
synonym: "C19H35NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:33308

[Term]
id: CHEBI:59995
name: 1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole
def: "A 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively." []
synonym: "4-amino-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "SCAOP" RELATED [ChemIDplus:]
synonym: "4-Amino-5-oxo-1-(p-sulphophenyl)-2-pyrazoline-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C10H9N3O6S" RELATED FORMULA [ChEBI:]
synonym: "NC1C(=O)N(N=C1C(O)=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBKMDGXBOWYWHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:25384

[Term]
id: CHEBI:4909
name: etodolac
alt_id: CHEBI:126431
def: "Acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active." []
synonym: "(+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:]
synonym: "1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid" RELATED [ChEBI:]
synonym: "1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:]
synonym: "etodolac" RELATED INN [ChemIDplus:]
synonym: "(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "etodolaco" RELATED INN [ChemIDplus:]
synonym: "1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid" RELATED [ChemIDplus:]
synonym: "etodolacum" RELATED INN [ChemIDplus:]
synonym: "ETODOLAC" EXACT [ChEMBL:]
synonym: "ETODOLIC ACID" RELATED [ChEMBL:]
synonym: "(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid" RELATED [ChEMBL:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:24828

[Term]
id: CHEBI:60370
name: (R)-etodolac
def: "The R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain." []
synonym: "(-)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" RELATED [ChEBI:]
synonym: "(R)-(-)-etodolac" RELATED [ChEBI:]
synonym: "[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-etodolac" RELATED [ChEBI:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNYBQONXHNTVIJ-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4909

[Term]
id: CHEBI:60371
name: (S)-etodolac
def: "The S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain." []
synonym: "[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid" RELATED [ChEBI:]
synonym: "(+)-etodolac" RELATED [ChEBI:]
synonym: "(S)-(+)-etodolac" RELATED [ChEBI:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNYBQONXHNTVIJ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4909

[Term]
id: CHEBI:104585
name: 2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid
def: "A monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position." []
synonym: "2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid" RELATED [ChemIDplus:]
synonym: "2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroaeruginoic acid" RELATED [ChemIDplus:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CSC(=N1)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CECDPVOEINSAQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:5004
name: fenoprofen
alt_id: CHEBI:355534
def: "Propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with  disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding." []
synonym: "2-(3-phenoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "fenoprofene" RELATED INN [ChemIDplus:]
synonym: "fenoprofenum" RELATED INN [ChemIDplus:]
synonym: "Fenoprofen" EXACT [KEGG COMPOUND:]
synonym: "fenoprofen" RELATED INN [ChemIDplus:]
synonym: "alpha-(m-phenoxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "alpha-methyl-3-phenoxybenzeneacetic acid" RELATED [ChemIDplus:]
synonym: "2-(3-phenoxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "(+-)-2-(3-phenoxyphenyl)propionic acid" RELATED [ChemIDplus:]
synonym: "(+-)-m-phenoxyhydratropic acid" RELATED [ChemIDplus:]
synonym: "fenoprofeno" RELATED INN [ChemIDplus:]
synonym: "2-(m-phenoxyphenyl)propionic acid" RELATED [ChEBI:]
synonym: "FENOPROFEN" EXACT [ChEMBL:]
synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:60566

[Term]
id: CHEBI:100147
name: nalidixic acid
alt_id: CHEBI:7456
def: "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively." []
synonym: "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "acide nalidixique" RELATED INN [ChemIDplus:]
synonym: "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure" RELATED [ChemIDplus:]
synonym: "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "nalidixic acid" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one" RELATED [ChemIDplus:]
synonym: "acido nalidixico" RELATED INN [ChemIDplus:]
synonym: "acidum nalidixicum" RELATED INN [ChemIDplus:]
synonym: "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL:]
synonym: "NALIDIXIC ACID" EXACT [ChEMBL:]
synonym: "Nalidixic acid" EXACT [KEGG COMPOUND:]
synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62070
is_a: CHEBI:36624

[Term]
id: CHEBI:61125
name: 7-carboxy-7-deazaguanine
def: "A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position." []
synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-deaza-7-carboxyguanine" RELATED [ChEBI:]
synonym: "C7H6N4O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIUIRSLBMMTDSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:61036

[Term]
id: CHEBI:61126
name: 5,6,7,8-tetrahydropterin-6-carboxylic acid
def: "A 5,6,7,8-tetrahydropterin having a carboxy group at the 6-position." []
synonym: "2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSIYONWVWDSRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:30436

[Term]
id: CHEBI:61305
name: germacra-1(10),4,11(13)-trien-12-oic acid
def: "A sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid." []
synonym: "germacrene acid" RELATED [ChEBI:]
synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBJVPIJUFFVDBS-JBMXZMKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:61301
relationship: has_parent_hydride CHEBI:36514

[Term]
id: CHEBI:47794
name: dihydrocamalexic acid
def: "A monocarboxylic acid that has formula C12H10N2O2S." []
synonym: "2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:47795
name: (R)-dihydrocamalexic acid
def: "A dihydrocamalexic acid that has formula C12H10N2O2S." []
synonym: "(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47794

[Term]
id: CHEBI:47796
name: (S)-dihydrocamalexic acid
def: "A dihydrocamalexic acid that has formula C12H10N2O2S." []
synonym: "(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:]
synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47794

[Term]
id: CHEBI:41149
name: 4-methyl-2-pyrroline-5-carboxylic acid
def: "A pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively." []
synonym: "(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C=CN[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVJPMCWYCLEWPG-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:23763

[Term]
id: CHEBI:1461
name: 3-butynoic acid
def: "A monocarboxylic acid consisting of acetylene carrying a carboxymethyl group." []
synonym: "but-3-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "But-3-insaeure" RELATED [ChEBI:]
synonym: "CH#CCH2COOH" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKAHGSQLSTUDAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62211

[Term]
id: CHEBI:62412
name: phenazine-1-carboxylic acid
def: "A phenazine substituted at C-1 with a carboxy group." []
synonym: "Phenazin-1-carbonsaeure" RELATED [ChEBI:]
synonym: "1-carboxyphenazine" RELATED [ChEBI:]
synonym: "1-Carboxylic acid phenazine" RELATED [ChemIDplus:]
synonym: "1-Phenazinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Phenazinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C13H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGCSKOVQDXEQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:62248

[Term]
id: CHEBI:62431
name: abscisic acids
def: "Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration." []
synonym: "(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(O)=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-FEGZXCSJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758
is_a: CHEBI:25384
is_a: CHEBI:26878
relationship: is_conjugate_acid_of CHEBI:62432

[Term]
id: CHEBI:62426
name: 2-trans-abscisic acid
def: "An abscisic acid in which the two acyclic double bonds both have trans-geometry." []
synonym: "2-trans-ABA" RELATED [ChEBI:]
synonym: "(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-WEYXYWBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62431
relationship: is_conjugate_acid_of CHEBI:62429

[Term]
id: CHEBI:18743
name: (S)-2-trans-abscisic acid
def: "A 2-trans-abscisic acid with (S)-configuration at the chiral centre." []
synonym: "(S)-2-trans-abscisic acid" EXACT [ChEBI:]
synonym: "(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:]
synonym: "2-trans-(+)-ABA" RELATED [ChEBI:]
synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62421
is_a: CHEBI:62426

[Term]
id: CHEBI:62438
name: (S)-2-trans-abscisic acid D-glucopyranosyl ester
def: "A carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose." []
synonym: "1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-trans-(+)-ABA-GE" RELATED [ChEBI:]
synonym: "C21H30O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLVPIMVSSMJFPS-SHYSOILJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:24278

[Term]
id: CHEBI:62437
name: (S)-2-trans-abscisic acid beta-D-glucopyranosyl ester
def: "An (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose." []
synonym: "1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans-(+)-abscisic acid beta-D-glucopyranosyl ester" RELATED [ChEBI:]
synonym: "2-trans-(+)-ABA-beta-GE" RELATED [ChEBI:]
synonym: "C21H30O9" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLVPIMVSSMJFPS-CCXFUJSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62438

[Term]
id: CHEBI:18657
name: (R)-2-trans-abscisic acid
def: "A 2-trans-abscisic acid with (R)-configuration at the chiral centre." []
synonym: "(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:]
synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-XQFZKXHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62426
relationship: is_conjugate_acid_of CHEBI:62433

[Term]
id: CHEBI:27617
name: monensin A
alt_id: CHEBI:25376
alt_id: CHEBI:6973
def: "An oxaspiro comound, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotazoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle." []
synonym: "monensina" RELATED INN [ChemIDplus:]
synonym: "monensin" RELATED INN [ChemIDplus:]
synonym: "monensic acid" RELATED [ChemIDplus:]
synonym: "monensinum" RELATED INN [ChemIDplus:]
synonym: "(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monensin" RELATED [KEGG COMPOUND:]
synonym: "C36H62O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAOZTHIDHYLHMS-KEOBGNEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948
is_a: CHEBI:59779
is_a: CHEBI:25384
is_a: CHEBI:59780
is_a: CHEBI:26179

[Term]
id: CHEBI:62808
name: trans-heme d hydroxychlorin gamma-spirolactone
def: "A metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other." []
synonym: "{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-haem d hydroxychlorin gamma-spirolactone" RELATED [ChEBI:]
synonym: "C34H32FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMYRFFHHXXPRDI-GFLYYBHISA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:35624
is_a: CHEBI:38573
is_a: CHEBI:62804
is_a: CHEBI:25384
is_a: CHEBI:37948
is_a: CHEBI:26878
relationship: is_conjugate_acid_of CHEBI:62809

[Term]
id: CHEBI:7540
name: neurosporaxanthin
def: "A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid." []
synonym: "all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid" RELATED [ChEBI:]
synonym: "4'-apo-beta-caroten-4'-oic acid" RELATED [ChEBI:]
synonym: "(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-apo-beta,psi-caroten-4'-oic acid" RELATED [ChEBI:]
synonym: "all-trans-neurosporaxanthin" RELATED [KEGG COMPOUND:]
synonym: "beta-apo-4'-carotenoic acid" RELATED [ChEBI:]
synonym: "C35H46O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGJYMKZYSUMAKJ-ZGMBEONKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53185
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:63069

[Term]
id: CHEBI:63238
name: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
def: "A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group." []
synonym: "(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/C(CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-CUHSZNQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61051
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:63239

[Term]
id: CHEBI:63237
name: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre." []
synonym: "9(R)-HpOTrE" RELATED [ChEBI:]
synonym: "(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9(R)-HPOTE" RELATED [ChEBI:]
synonym: "(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" RELATED [ChEBI:]
synonym: "9(R)-HPOT" RELATED [ChEBI:]
synonym: "C18H30O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-RWUWUJKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63238
relationship: is_conjugate_acid_of CHEBI:63241

[Term]
id: CHEBI:60961
name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
def: "A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre." []
synonym: "9(S)-HpOTrE" RELATED [KEGG COMPOUND:]
synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoic acid" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HPOT" RELATED [KEGG COMPOUND:]
synonym: "9(S)-HPOTE" RELATED [ChEBI:]
synonym: "C18H30O4" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWKJTIHNYSIIHW-MEBVTJQTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60962
is_a: CHEBI:63238

[Term]
id: CHEBI:63236
name: pacific blue
def: "A hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm." []
synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8-difluoro-7-hydroxy-3-carboxycoumarin" RELATED [ChEBI:]
synonym: "C10H4F2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYNDHICBIRRPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912
is_a: CHEBI:37143
is_a: CHEBI:25384

[Term]
id: CHEBI:63240
name: pacific blue succinimidyl ester
def: "An N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm." []
synonym: "1-{[(6,8-difluoro-7-hydroxy-2-oxo-2H-chromen-3-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "pacific blue N-hydroxysuccinimidyl ester" RELATED [ChEBI:]
synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid succinimidyl ester" RELATED [ChEBI:]
synonym: "6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid N-hydroxysuccinimidyl ester" RELATED [ChEBI:]
synonym: "C14H7F2NO7" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h3-4,20H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZYXABPVYJRICY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912
is_a: CHEBI:37143
is_a: CHEBI:53165

[Term]
id: CHEBI:46280
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position." []
synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "C14H21NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-MUODBDBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:63263

[Term]
id: CHEBI:63266
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S
def: "A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-threo-hex-4-enopyranosyluronic acid)-beta-D-galactose 6-sulfate ester" RELATED [ChEBI:]
synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJZTFINDCQRGP-MUODBDBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909
relationship: is_conjugate_acid_of CHEBI:63267
is_a: CHEBI:16735

[Term]
id: CHEBI:63271
name: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc
def: "An oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative." []
synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEUCJYOQJTZLFJ-RBCDGZSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909
relationship: is_conjugate_acid_of CHEBI:63274

[Term]
id: CHEBI:16735
name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose
alt_id: CHEBI:20360
alt_id: CHEBI:1825
alt_id: CHEBI:11984
def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." []
synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [ChEBI:]
synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [KEGG COMPOUND:]
synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:]
synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJZTFINDCQRGP-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57878
is_a: CHEBI:25384
is_a: CHEBI:20361

[Term]
id: CHEBI:63279
name: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position." []
synonym: "2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C14H21NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:63280

[Term]
id: CHEBI:27093
name: tricarboxylic acid
def: "An oxoacid containing three carboxy groups." []
synonym: "tricarboxylic acids" RELATED [ChEBI:]
synonym: "Trikarbonsaeure" RELATED [ChEBI:]
synonym: "Tricarbonsaeure" RELATED [ChEBI:]
synonym: "C3H3O6R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:15939
name: glycyrrhizinic acid
alt_id: CHEBI:24418
alt_id: CHEBI:5508
def: "A diarsanetriide that has formula C42H62O16." []
synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [ChemIDplus:]
synonym: "glycyrrhizic acid" RELATED [UniProt:]
synonym: "Glycyrrhizic acid" RELATED [KEGG COMPOUND:]
synonym: "Glycyrrhizin" RELATED [KEGG COMPOUND:]
synonym: "C42H62O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24302
is_a: CHEBI:35872
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:29807

[Term]
id: CHEBI:16321
name: 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid
alt_id: CHEBI:11967
alt_id: CHEBI:20324
alt_id: CHEBI:1792
def: "A tricarboxylic acid that has formula C7H6O7." []
synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" EXACT [UniProt:]
synonym: "4-Carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [KEGG COMPOUND:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-QEFWFIIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57732

[Term]
id: CHEBI:17424
name: 4-carboxy-2-hydroxy-cis,cis-muconic acid
alt_id: CHEBI:1791
alt_id: CHEBI:11965
alt_id: CHEBI:20323
def: "A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid that has formula C7H6O7." []
synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate" RELATED [KEGG COMPOUND:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-DXLKSGPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16321
relationship: is_conjugate_acid_of CHEBI:58142

[Term]
id: CHEBI:61493
name: (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid
def: "A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds." []
synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" RELATED [ChEBI:]
synonym: "(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" RELATED [ChEBI:]
synonym: "C7H6O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C(/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-NAOWAUKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16321
relationship: is_conjugate_acid_of CHEBI:61471

[Term]
id: CHEBI:28186
name: 4-carboxy-4-hydroxy-2-oxoadipic acid
alt_id: CHEBI:20327
alt_id: CHEBI:1797
is_a: CHEBI:27093

[Term]
id: CHEBI:30926
name: 3-oxalomalic acid
alt_id: CHEBI:1618
alt_id: CHEBI:20147
def: "A tricarboxylic acid that has formula C6H6O8." []
synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "3-Oxalomalic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YILAUJBAPQXZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:15593

[Term]
id: CHEBI:22211
name: aconitic acid
def: "A tricarboxylic acid that has formula C6H6O6." []
synonym: "3-carboxy-2-pentenedioic acid" RELATED [ChemIDplus:]
synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "achilleic acid" RELATED [ChemIDplus:]
synonym: "equisetic acid" RELATED [ChemIDplus:]
synonym: "citridic acid" RELATED [ChemIDplus:]
synonym: "C6H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:22210

[Term]
id: CHEBI:32806
name: trans-aconitic acid
alt_id: CHEBI:27070
alt_id: CHEBI:10719
def: "An aconitic acid that has formula C6H6O6." []
synonym: "(E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "trans-Aconitic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22211
relationship: is_conjugate_acid_of CHEBI:15708

[Term]
id: CHEBI:32805
name: cis-aconitic acid
alt_id: CHEBI:10482
alt_id: CHEBI:23308
def: "An aconitic acid that has formula C6H6O6." []
synonym: "(Z)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "cis-Aconitic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22211
relationship: is_conjugate_acid_of CHEBI:16383

[Term]
id: CHEBI:17516
name: but-1-ene-1,2,4-tricarboxylic acid
alt_id: CHEBI:13920
alt_id: CHEBI:22935
alt_id: CHEBI:3226
def: "A tricarboxylic acid that has formula C7H8O6." []
synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-homoaconitic acid" RELATED [UniProt:]
synonym: "Homo-cis-aconitate" RELATED [KEGG COMPOUND:]
synonym: "But-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O6" RELATED FORMULA [ChEBI:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJYPZFUWWJSAKC-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58174

[Term]
id: CHEBI:15668
name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
alt_id: CHEBI:279
alt_id: CHEBI:10954
alt_id: CHEBI:18629
def: "A 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond." []
synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT [UniProt:]
synonym: "(E)-4-oxobut-1-ene-1,2,4-tricarboxylate" RELATED [ChEBI:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(/CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODTDYYZJDQGKQT-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57471
is_a: CHEBI:27093

[Term]
id: CHEBI:30769
name: citric acid
alt_id: CHEBI:23322
alt_id: CHEBI:41523
alt_id: CHEBI:3727
def: "A tricarboxylic acid that has formula C6H8O7." []
synonym: "H3cit" RELATED [IUPAC:]
synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "citric acid" EXACT [UniProt:]
synonym: "Citronensaeure" RELATED [ChEBI:]
synonym: "CITRIC ACID" EXACT [PDBeChem:]
synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:]
synonym: "Citric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35804
is_a: CHEBI:27093

[Term]
id: CHEBI:30835
name: 2-methylcitric acid
alt_id: CHEBI:19696
alt_id: CHEBI:1203
def: "A tricarboxylic acid that has formula C7H10O7." []
synonym: "2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1,2,3-butanetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "3-C-carboxy-2,4-dideoxy-2-methylpentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:15598

[Term]
id: CHEBI:30836
name: (2R,3S)-2-methylcitric acid
def: "A 2-methylcitric acid that has formula C7H10O7." []
synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-C-carboxy-2,4-dideoxy-2-methyl-D-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-WVBDSBKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30835
relationship: is_conjugate_acid_of CHEBI:10860

[Term]
id: CHEBI:50948
name: (2S,3S)-2-methylcitric acid
def: "The (2S,3S)-diastereomer of 2-methylcitric acid." []
synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-C-carboxy-2,4-dideoxy-4-methyl-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30835
relationship: is_conjugate_acid_of CHEBI:58853

[Term]
id: CHEBI:17852
name: homocitric acid
alt_id: CHEBI:24609
alt_id: CHEBI:1147
def: "A tricarboxylic acid that has formula C7H10O7." []
synonym: "2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-3-carboxyadipic acid" RELATED [KEGG COMPOUND:]
synonym: "Homocitric acid" EXACT [KEGG COMPOUND:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36459
is_a: CHEBI:27093

[Term]
id: CHEBI:17250
name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
alt_id: CHEBI:1128
alt_id: CHEBI:19611
alt_id: CHEBI:11585
def: "The 2-oxo derivative of homocitric acid." []
synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT [UniProt:]
synonym: "C7H8O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQMCNDRMPZBEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58075
is_a: CHEBI:27093

[Term]
id: CHEBI:52222
name: (2R)-homocitric acid
def: "The (R)-enantiomer of homocitric acid." []
synonym: "(R)-homocitric acid" RELATED [SUBMITTER:]
synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylic acid" RELATED [SUBMITTER:]
synonym: "C7H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17852
relationship: is_conjugate_acid_of CHEBI:58884

[Term]
id: CHEBI:29094
name: homoisocitric acid
alt_id: CHEBI:24618
alt_id: CHEBI:11761
def: "A tricarboxylic acid that has formula C7H10O7." []
synonym: "3-carboxy-2-hydroxyadipic acid" RELATED [ChEBI:]
synonym: "1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:36456

[Term]
id: CHEBI:30903
name: (-)-homoisocitric acid
alt_id: CHEBI:5756
def: "A homoisocitric acid that has formula C7H10O7." []
synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29094
relationship: is_conjugate_acid_of CHEBI:15404

[Term]
id: CHEBI:30887
name: isocitric acid
alt_id: CHEBI:5998
alt_id: CHEBI:24886
def: "A tricarboxylic acid that has formula C6H8O7." []
synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:]
synonym: "Isocitric acid" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "Isocitrate" RELATED [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:16087
relationship: is_conjugate_acid_of CHEBI:36454

[Term]
id: CHEBI:151
name: D-threo-isocitric acid
def: "An isocitric acid that has formula C6H8O7." []
synonym: "3-carboxy-2,3-dideoxy-L-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ISOCITRIC ACID" RELATED [PDBeChem:]
synonym: "D-threo-Isocitric acid" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30887
relationship: is_conjugate_acid_of CHEBI:15562

[Term]
id: CHEBI:160
name: D-erythro-isocitric acid
def: "An isocitric acid that has formula C6H8O7." []
synonym: "3-carboxy-2,3-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-Isocitric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30887
relationship: is_conjugate_acid_of CHEBI:15563

[Term]
id: CHEBI:30889
name: L-threo-isocitric acid
def: "An isocitric acid that has formula C6H8O7." []
synonym: "3-carboxy-2,3-dideoxy-D-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-FONMRSAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30887
relationship: is_conjugate_acid_of CHEBI:30896

[Term]
id: CHEBI:43291
name: L-erythro-isocitric acid
alt_id: CHEBI:43289
alt_id: CHEBI:30888
def: "An isocitric acid that has formula C6H8O7." []
synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxy-3,4-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30897
is_a: CHEBI:30887

[Term]
id: CHEBI:16166
name: 2-caffeoylisocitric acid
alt_id: CHEBI:11533
alt_id: CHEBI:1031
alt_id: CHEBI:19489
def: "The 2-caffeoyl derivative of isocitric acid." []
synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Caffeoylisocitrate" RELATED [KEGG COMPOUND:]
synonym: "C15H14O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(C(OC(=O)\\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYSQDMNDMYECNZ-RQOWECAXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57663
is_a: CHEBI:27093

[Term]
id: CHEBI:25311
name: methylisocitric acid
def: "A tricarboxylic acid that is isocitric acid substituted by a methyl group alpha- to one of the carboxylic acid groups." []
is_a: CHEBI:27093

[Term]
id: CHEBI:15607
name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
alt_id: CHEBI:18550
alt_id: CHEBI:189
alt_id: CHEBI:10869
def: "The (2S,3R)-diastereomer of methylisocitric acid." []
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "Methylisocitric acid" RELATED [KEGG COMPOUND:]
synonym: "Methylisocitrate" RELATED [KEGG COMPOUND:]
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT [UniProt:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHKPKXCSHMJWCF-WVBDSBKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57429
is_a: CHEBI:25311

[Term]
id: CHEBI:16717
name: (Z)-but-2-ene-1,2,3-tricarboxylic acid
alt_id: CHEBI:18819
alt_id: CHEBI:11084
alt_id: CHEBI:456
def: "A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions." []
synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Methylaconitate" RELATED [ChemIDplus:]
synonym: "cis-2-Butene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:]
synonym: "alpha-Methyl-cis-aconitate" RELATED [ChemIDplus:]
synonym: "(Z)-but-2-ene-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "cis-2-Methylaconitate" RELATED [KEGG COMPOUND:]
synonym: "(Z)-But-2-ene-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57872

[Term]
id: CHEBI:19612
name: 2-hydroxy-5-carboxymethylmuconic acid
is_a: CHEBI:27093

[Term]
id: CHEBI:16281
name: 3-(2-carboxyethenyl)-cis,cis-muconic acid
alt_id: CHEBI:1421
alt_id: CHEBI:11717
alt_id: CHEBI:19920
def: "A tricarboxylic acid that has formula C9H8O6." []
synonym: "(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-Carboxyethenyl)-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "3-(2-carboxyethenyl)-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "3-(2-carboxyvinyl)-cis,cis-muconate" RELATED [ChEBI:]
synonym: "3-(2-carboxyethenyl)-cis,cis-muconate" RELATED [ChEBI:]
synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=CC(O)=O)/C=C\\C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKDXBDTUVVLFQV-CCAGOZQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57713

[Term]
id: CHEBI:17344
name: 2-carboxy-cis,cis-muconic acid
alt_id: CHEBI:1036
alt_id: CHEBI:19496
alt_id: CHEBI:11535
def: "A tricarboxylic acid that has formula C7H6O6." []
synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "2-carboxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLUDRBHRUDRZJZ-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58114

[Term]
id: CHEBI:15749
name: 3-carboxy-cis,cis-muconic acid
alt_id: CHEBI:19976
alt_id: CHEBI:12801
alt_id: CHEBI:11767
alt_id: CHEBI:11766
alt_id: CHEBI:1468
def: "The 3-carboxy derivative of cis,cis-muconic acid." []
synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-carboxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "3-carboxy-cis,cis-muconate" RELATED [ChEBI:]
synonym: "cis,cis-butadiene-1,2,4-tricarboxylate" RELATED [ChEBI:]
synonym: "3-carboxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "3-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "cis,cis-Butadiene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "beta-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJOVGYUGXHIVAY-BXTBVDPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57496

[Term]
id: CHEBI:15924
name: 5-oxopent-3-ene-1,2,5-tricarboxylic acid
alt_id: CHEBI:12112
alt_id: CHEBI:12155
alt_id: CHEBI:2039
alt_id: CHEBI:20622
def: "A tricarboxylic acid that has formula C8H8O7." []
synonym: "5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Oxopent-3-ene-1,2,5-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "5-Carboxy-2-oxohept-3-enedioate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O7" RELATED FORMULA [ChEBI:]
synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)C(O)=O)C(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGVLEMQINVDLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093

[Term]
id: CHEBI:47963
name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid
def: "A 5-oxopent-3-ene-1,2,5-tricarboxylic acid that has formula C8H8O7." []
synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGVLEMQINVDLH-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15924
relationship: is_conjugate_acid_of CHEBI:57568

[Term]
id: CHEBI:20084
name: 3-hydroxytetradecane-1,3-4-tricarboxylic acid
is_a: CHEBI:27093

[Term]
id: CHEBI:15608
name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
alt_id: CHEBI:18551
alt_id: CHEBI:190
alt_id: CHEBI:10870
def: "The (2S,3S)-diastereomer of 2-hydroxytridecane-1,2,3-tricarboxylic acid." []
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" RELATED [ChEBI:]
synonym: "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:]
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT [UniProt:]
synonym: "C16H28O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQIHPEKINXOMBM-WBMJQRKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:57430

[Term]
id: CHEBI:37387
name: H3HP-DO3A
synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:37388
relationship: has_parent_hydride CHEBI:37391

[Term]
id: CHEBI:41974
name: H3[(2R)-HP-DO3A]
alt_id: CHEBI:37389
alt_id: CHEBI:41969
synonym: "C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37387

[Term]
id: CHEBI:22678
name: avenic acid A
def: "A tricarboxylic acid that has formula C12H22N2O8." []
synonym: "AVA" RELATED [ChEBI:]
synonym: "N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093

[Term]
id: CHEBI:38154
name: (S,S,S)-avenic acid A
def: "An avenic acid A that has formula C12H22N2O8." []
synonym: "N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22678

[Term]
id: CHEBI:38153
name: (R,R,R)-avenic acid A
def: "An avenic acid A that has formula C12H22N2O8." []
synonym: "N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22678

[Term]
id: CHEBI:44557
name: nitrilotriacetic acid
alt_id: CHEBI:34889
alt_id: CHEBI:44555
def: "A NTA that has formula C6H9NO6." []
synonym: "Nitrilotriacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Nitrilotriessigsaeure" RELATED [ChEBI:]
synonym: "triglycine" RELATED [ChemIDplus:]
synonym: "tri(carboxymethyl)amine" RELATED [ChemIDplus:]
synonym: "alpha,alpha',alpha''-trimethylaminetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "N,N-bis(carboxymethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilo-2,2',2''-triacetic acid" RELATED [ChemIDplus:]
synonym: "Triglycollamic acid" RELATED [KEGG COMPOUND:]
synonym: "H3nta" RELATED [IUPAC:]
synonym: "Komplexon I" RELATED [ChEBI:]
synonym: "NTA" RELATED [ChemIDplus:]
synonym: "Complexon I" RELATED [ChEBI:]
synonym: "Trilon A" RELATED [ChemIDplus:]
synonym: "N(CH2-COOH)3" RELATED [IUPAC:]
synonym: "2,2',2''-nitrilotriacetic acid" RELATED [PDBeChem:]
synonym: "NITRILOTRIACETIC ACID" EXACT [PDBeChem:]
synonym: "C6H9NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
is_a: CHEBI:39054
relationship: is_conjugate_acid_of CHEBI:39053

[Term]
id: CHEBI:43960
name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid
alt_id: CHEBI:43958
alt_id: CHEBI:39047
def: "A Good's buffer substance, pKa = 6.6 at 20 degreeC." []
synonym: "(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID" RELATED [PDBeChem:]
synonym: "N-(2-amino-2-oxoethyl)-N-(carboxymethyl)glycine" RELATED [ChemIDplus:]
synonym: "N-(2-acetamido)iminodiacetic acid" RELATED [ChemIDplus:]
synonym: "carbamoylmethylaminodiacetic acid" RELATED [ChemIDplus:]
synonym: "N-carbamoylmethyliminodi(acetic acid)" RELATED [ChemIDplus:]
synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39048
relationship: is_conjugate_acid_of CHEBI:39049

[Term]
id: CHEBI:47959
name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
def: "A tricarboxylic acid that has formula C8H8O7." []
synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:12113

[Term]
id: CHEBI:2040
name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid that has formula C8H8O7." []
synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Carboxymethyl-2-hydroxymuconate" RELATED [KEGG COMPOUND:]
synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-AGRHYVPTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15376
is_a: CHEBI:47959

[Term]
id: CHEBI:47960
name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
synonym: "OC(=O)C\\C(=C/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-IKENXXAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47959
relationship: is_conjugate_acid_of CHEBI:47961

[Term]
id: CHEBI:50271
name: (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid
def: "A tricarboxylic acid that has formula C14H16O9." []
synonym: "2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid" RELATED [ChEBI:]
synonym: "SEPHCHC" RELATED [ChEBI:]
synonym: "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid" RELATED [UniProt:]
synonym: "(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYCATPIYKOARSZ-OAIFWDMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58818

[Term]
id: CHEBI:46032
name: benzene-1,3,5-tricarboxylic acid
alt_id: CHEBI:46030
alt_id: CHEBI:33058
def: "A tricarboxylic acid that has formula C9H6O6." []
synonym: "1,3,5-BENZENETRICARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "trimesinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-carboxyisophthalic acid" RELATED [ChemIDplus:]
synonym: "benzene-1,3,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimesic acid" RELATED [ChemIDplus:]
synonym: "trimesitinic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-tricarboxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:33061

[Term]
id: CHEBI:7814
name: 2-oxaloglutaric acid
def: "A tricarboxylic acid that has formula C7H8O7." []
synonym: "1-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxaloglutarate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYOHERBGXSPHQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093

[Term]
id: CHEBI:18356
name: pyrroloquinoline quinol
alt_id: CHEBI:7882
alt_id: CHEBI:15030
alt_id: CHEBI:26526
def: "A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." []
synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PQQH2" RELATED [UniProt:]
synonym: "pyrrolo-quinoline quinol" RELATED [ChemIDplus:]
synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol" RELATED [ChemIDplus:]
synonym: "Reduced pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:]
synonym: "PQQH2" RELATED [KEGG COMPOUND:]
synonym: "C14H8N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZMUBZJJJKIXKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58459
is_a: CHEBI:26461

[Term]
id: CHEBI:55353
name: (2E)-but-2-ene-1,2,3-tricarboxylic acid
def: "A tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions." []
synonym: "trans-2-methylaconitic acid" RELATED [SUBMITTER:]
synonym: "(2E)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-trans-aconitic acid" RELATED [SUBMITTER:]
synonym: "C7H8O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C(O)=O)=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:58915

[Term]
id: CHEBI:166055
name: trimellitic acid
def: "Benzene substituted at the 1,2, and 4 positions by carboxy groups." []
synonym: "1,2,4-Benzenetricarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-Tricarboxybenzene" RELATED [ChemIDplus:]
synonym: "1,3,4-Benzenetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "benzene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Carboxyphthalic acid" RELATED [ChemIDplus:]
synonym: "1,4,5-Benzenetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "Benzene-1,2,4-tricarboxylic acid" RELATED [ChEMBL:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARCGXLSVLAOJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093

[Term]
id: CHEBI:55460
name: trimellityl group
def: "An acyl group derived from trimellitic acid by the removal of a hydroxy substituent from the carboxy group at C-4." []
synonym: "3,4-dicarboxybenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TM" RELATED [ChEBI:]
synonym: "C9H5O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:45969
name: tricarballylic acid
def: "A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group." []
synonym: "beta-carboxyglutaric acid" RELATED [ChemIDplus:]
synonym: "3-carboxypentanedioic acid" RELATED [ChEBI:]
synonym: "propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxyglutaric acid" RELATED [ChEBI:]
synonym: "TRICARBALLYLIC ACID" EXACT [PDBeChem:]
synonym: "carballylic acid" RELATED [ChEBI:]
synonym: "carboxymethylsuccinic acid" RELATED [ChEBI:]
synonym: "1,2,3-propanetricarboxylic acid" RELATED [ChemIDplus:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:62517

[Term]
id: CHEBI:63213
name: TCEP
def: "A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent." []
synonym: "tris(2-carboxyethyl)phosphine" RELATED [SUBMITTER:]
synonym: "3,3',3''-phosphinidynetrispropanoic acid" RELATED [ChEBI:]
synonym: "C9H15O6P" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCP(CCC(O)=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZBFGYYEXUXCOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27093
is_a: CHEBI:63258

[Term]
id: CHEBI:24669
name: hydroxy carboxylic acid
synonym: "hydroxy carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:52618
name: 2-hydroxy carboxylic acid
alt_id: CHEBI:1111
alt_id: CHEBI:13592
synonym: "a 2-hydroxy carboxylic acid" RELATED [ChEBI:]
synonym: "2-Hydroxy carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24669
relationship: is_conjugate_acid_of CHEBI:58896

[Term]
id: CHEBI:61355
name: 3-hydroxy carboxylic acid
def: "Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group." []
synonym: "beta-hydroxy carboxylic acids" RELATED [ChEBI:]
synonym: "beta-hydroxy carboxylic acid" RELATED [ChEBI:]
synonym: "3-hydroxy carboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:24669

[Term]
id: CHEBI:25754
name: oxo carboxylic acid
def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." []
synonym: "oxo acids" RELATED [IUPAC:]
synonym: "oxo carboxylic acids" RELATED [ChEBI:]
synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33575

[Term]
id: CHEBI:3716
name: cinoxacin
alt_id: CHEBI:314701
def: "6,7-Methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections." []
synonym: "cinoxacino" RELATED INN [ChemIDplus:]
synonym: "cinoxacinum" RELATED INN [ChemIDplus:]
synonym: "cinoxacin" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinoxacine" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid" RELATED [ChEMBL:]
synonym: "C12H10N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38770
is_a: CHEBI:25754

[Term]
id: CHEBI:36585
name: pseudoketone
synonym: "pseudoketones" RELATED [ChEBI:]
synonym: "pseudoketone" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudoketones" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36586

[Term]
id: CHEBI:36588
name: cyclic pseudoketone
def: "A cyclic compound in which a carbonyl group in a ring is bonded to one or two skeletal heteroatoms." []
synonym: "cyclic pseudoketones" RELATED [ChEBI:]
is_a: CHEBI:36585

[Term]
id: CHEBI:7307
name: N-methylpyrrolidin-2-one
def: "A N-alkylpyrrolidine that has formula C5H9NO." []
synonym: "N-methyl-alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:]
synonym: "N-methyl-gamma-butyrolactam" RELATED [NIST Chemistry WebBook:]
synonym: "1-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:]
synonym: "N-methyl-alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:]
synonym: "N-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:]
synonym: "1-methylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "NMP" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylazacyclopentan-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "C5H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SECXISVLQFMRJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38275
is_a: CHEBI:46775

[Term]
id: CHEBI:5435
name: piperidine-2,6-dione
def: "A piperidone that has formula C5H7NO2." []
synonym: "2,6-piperidinedione" RELATED [ChemIDplus:]
synonym: "2,6-Diketopiperidine" RELATED [KEGG COMPOUND:]
synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutarimide" RELATED [KEGG COMPOUND:]
synonym: "Piperidine-2,6-dione" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNCYXPMJDCCGSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:48589
is_a: CHEBI:35356

[Term]
id: CHEBI:27641
name: cycloheximide
alt_id: CHEBI:4015
alt_id: CHEBI:23484
def: "A piperidine antibiotic that has formula C15H23NO4." []
synonym: "Zykloheximid" RELATED [ChEBI:]
synonym: "4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide" RELATED [ChemIDplus:]
synonym: "cicloheximida" RELATED INN [ChemIDplus:]
synonym: "cicloheximidum" RELATED INN [ChemIDplus:]
synonym: "Cycloheximid" RELATED [ChEBI:]
synonym: "Cycloheximide" EXACT [KEGG COMPOUND:]
synonym: "C15H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPHMISFOHDHNIV-FSZOTQKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48589
is_a: CHEBI:49318

[Term]
id: CHEBI:2654
name: aminoglutethimide
def: "A six-membered cyclic dicarboximide compound having ethyl and 4-aminophenyl substituents at the 3-position." []
synonym: "aminoglutethimide" RELATED INN [KEGG DRUG:]
synonym: "aminoglutethimidum" RELATED INN [ChemIDplus:]
synonym: "3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine" RELATED [ChemIDplus:]
synonym: "aminoglutetimida" RELATED INN [ChemIDplus:]
synonym: "p-Aminoglutethimide" RELATED [ChemIDplus:]
synonym: "3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(p-Aminophenyl)-2-ethylglutarimide" RELATED [ChemIDplus:]
synonym: "P-Aminoglutethimide" RELATED [DrugBank:]
synonym: "alpha-(p-Aminophenyl)-alpha-ethylglutarimide" RELATED [NIST Chemistry WebBook:]
synonym: "DL-Aminoglutethimide" RELATED [DrugBank:]
synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:48589
is_a: CHEBI:36588

[Term]
id: CHEBI:53788
name: (R)-aminoglutethimide
def: "The (3R)-enantiomer of aminoglutethimide." []
synonym: "(3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione" RELATED [ChemIDplus:]
synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2654

[Term]
id: CHEBI:53790
name: (S)-aminoglutethimide
def: "The (3R)-enantiomer of aminoglutethimide." []
synonym: "(3S)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-aminoglutethimide" RELATED [ChEBI:]
synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2654

[Term]
id: CHEBI:9307
name: succinimide
def: "A dicarboximide that has formula C4H5NO2." []
synonym: "3,4-dihydropyrrole-2,5-dione" RELATED [NIST Chemistry WebBook:]
synonym: "Butanimide" RELATED [KEGG COMPOUND:]
synonym: "2,5-Diketopyrrolidine" RELATED [KEGG COMPOUND:]
synonym: "Succinimide" EXACT [KEGG COMPOUND:]
synonym: "pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Pyrrolidinedione" RELATED [KEGG COMPOUND:]
synonym: "2,5-dioxopyrrolidine" RELATED [NIST Chemistry WebBook:]
synonym: "succinic acid imide" RELATED [NIST Chemistry WebBook:]
synonym: "dihydro-3-pyrroline-2,5-dione" RELATED [NIST Chemistry WebBook:]
synonym: "C4H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZNICNPSHKQLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:53174
name: N-bromosuccinimide
def: "A five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom." []
synonym: "Succinbromimide" RELATED [ChemIDplus:]
synonym: "1-Bromo-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:]
synonym: "N-Bromosuccinimide" EXACT [ChemIDplus:]
synonym: "NBS" RELATED [ChemIDplus:]
synonym: "Succinibromimide" RELATED [ChemIDplus:]
synonym: "1-bromopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Bromosuccimide" RELATED [ChemIDplus:]
synonym: "Succinbromide" RELATED [ChemIDplus:]
synonym: "C4H4BrNO2" RELATED FORMULA [ChEBI:]
synonym: "BrN1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCLIMKBDDGJMGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:38275

[Term]
id: CHEBI:53203
name: N-chlorosuccinimide
def: "A five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom." []
synonym: "1-Chloro-2,5-pyrrolidinedione" RELATED [ChemIDplus:]
synonym: "N-Chlorosuccinimide" EXACT [ChemIDplus:]
synonym: "1-chloropyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succinochlorimide" RELATED [NIST Chemistry WebBook:]
synonym: "1-Chloro-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:]
synonym: "Succinchlorimide" RELATED [ChemIDplus:]
synonym: "Chlorosuccinimide" RELATED [ChemIDplus:]
synonym: "NCS" RELATED [ChemIDplus:]
synonym: "Succinic N-chloroimide" RELATED [ChemIDplus:]
synonym: "C4H4ClNO2" RELATED FORMULA [ChEBI:]
synonym: "ClN1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRNVZBWKYDBUCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:53204
name: N-iodosuccinimide
def: "A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom." []
synonym: "NIS" RELATED [ChEBI:]
synonym: "1-iodopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succiniodimide" RELATED [ChemIDplus:]
synonym: "N-Iodosuccinimide" EXACT [ChemIDplus:]
synonym: "1-Iodopyrrolidine-2,5-dione" RELATED [ChemIDplus:]
synonym: "C4H4INO2" RELATED FORMULA [ChEBI:]
synonym: "IN1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQZMLBORDGWNPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:38275

[Term]
id: CHEBI:47397
name: 1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
def: "An organic heterocyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide." []
synonym: "(3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H5Cl6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKILHSLDAKXHHE-ASQNABRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:26979
is_a: CHEBI:35990

[Term]
id: CHEBI:34023
name: phthalazin-1(2H)-one
def: "A phthalazine that has formula C8H6N2O." []
synonym: "Phthalazin-1-one" RELATED [KEGG COMPOUND:]
synonym: "phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1(2H)-Phthalazinone" RELATED [KEGG COMPOUND:]
synonym: "phthalazinone" RELATED [ChemIDplus:]
synonym: "phthalazone" RELATED [ChemIDplus:]
synonym: "C8H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]ncc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJAPPYDYQCXOEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38768

[Term]
id: CHEBI:24995
name: lactam
def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." []
synonym: "lactams" RELATED [ChEBI:]
synonym: "lactams" EXACT IUPAC_NAME [IUPAC:]
synonym: "lactam" EXACT [IUPAC:]
synonym: "Laktam" RELATED [ChEBI:]
synonym: "Laktame" RELATED [ChEBI:]
is_a: CHEBI:23443
is_a: CHEBI:36588
is_a: CHEBI:38101

[Term]
id: CHEBI:35627
name: beta-lactam
alt_id: CHEBI:22845
alt_id: CHEBI:10426
def: "A beta-lactam is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon." []
synonym: "beta-lactams" RELATED [ChEBI:]
synonym: "beta-lactam" EXACT [ChEBI:]
synonym: "beta-Lactam" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24995

[Term]
id: CHEBI:27933
name: beta-lactam antibiotic
alt_id: CHEBI:10427
alt_id: CHEBI:22844
is_a: CHEBI:35627
is_a: CHEBI:25558

[Term]
id: CHEBI:35992
name: penams
def: "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified." []
synonym: "penams" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27933
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:35991
name: penam
def: "Compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom." []
synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one" RELATED [IUPAC:]
synonym: "penam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1CCS2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSHJJCPTKWSMRR-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:35992

[Term]
id: CHEBI:35994
name: penem
def: "An organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems." []
synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:]
synonym: "2,3-didehydropenam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1C=CS2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHXMXAQDOUCLDN-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35996

[Term]
id: CHEBI:35995
name: cephams
def: "Natural and synthetic antibiotics containing the 5-thia-1-azabicyclo[4.2.0]octan-8-one nucleus; generally assumed to have the 6R configuration, unless otherwise specified." []
synonym: "cephams" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27933
is_a: CHEBI:35627
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:35993
name: cepham
def: "An organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams." []
synonym: "cepham" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one" RELATED [IUPAC:]
synonym: "C6H9NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1CCCS2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHTOIDKCEPKVCM-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:35995
is_a: CHEBI:38419

[Term]
id: CHEBI:35996
name: penems
is_a: CHEBI:27933

[Term]
id: CHEBI:51788
name: faropenem
def: "A penem that has formula C12H15NO5S." []
synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5?,6-,7?,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-YZJVMBJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35996
is_a: CHEBI:26912

[Term]
id: CHEBI:51257
name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
def: "A faropenem that has formula C12H15NO5S." []
synonym: "fropenem" RELATED INN [ChemIDplus:]
synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "faropenem" RELATED [ChemIDplus:]
synonym: "(+)-(5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-FHZUQPTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51788
relationship: is_conjugate_acid_of CHEBI:51795

[Term]
id: CHEBI:51790
name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
def: "A faropenem that has formula C12H15NO5S." []
synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-ZSJKCOSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51788
relationship: is_conjugate_acid_of CHEBI:51792

[Term]
id: CHEBI:51791
name: faropenem(1-)
def: "A penem that has formula C12H14NO5S." []
synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5?,6-,7?,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-YZJVMBJSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35996
is_a: CHEBI:26912

[Term]
id: CHEBI:51792
name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
def: "A faropenem(1-) that has formula C12H14NO5S." []
synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-ZSJKCOSDSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:51790
is_a: CHEBI:51791

[Term]
id: CHEBI:51795
name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
def: "A faropenem(1-) that has formula C12H14NO5S." []
synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-FHZUQPTBSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51791
relationship: is_conjugate_base_of CHEBI:51257

[Term]
id: CHEBI:51797
name: 6alpha-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate
alt_id: CHEBI:42519
alt_id: CHEBI:51796
synonym: "(5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "6alpha-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-QMWPFBOUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51791

[Term]
id: CHEBI:38311
name: cephem
synonym: "cephems" RELATED [ChEBI:]
is_a: CHEBI:27933
is_a: CHEBI:35627
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:23066
name: cephalosporin
alt_id: CHEBI:3538
def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring." []
synonym: "cephalosporins" RELATED [ChEBI:]
synonym: "Cephalosporin" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C8H8N2O3SR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:38311

[Term]
id: CHEBI:28084
name: 3-(carbamoyloxymethyl)cephalosporin
alt_id: CHEBI:1462
alt_id: CHEBI:19970
synonym: "3-(carbamoyloxymethyl)cephalosporins" RELATED [ChEBI:]
synonym: "3-Carbamoyloxymethylcephem" RELATED [KEGG COMPOUND:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3515
name: cefuroxime
def: "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain." []
synonym: "Cefuroxim" RELATED [ChemIDplus:]
synonym: "Cefuroxime" EXACT [KEGG COMPOUND:]
synonym: "cefuroximum" RELATED INN [ChemIDplus:]
synonym: "Sharox" RELATED BRAND_NAME [ChemIDplus:]
synonym: "cefuroximo" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephuroxime" RELATED [ChemIDplus:]
synonym: "Zinacef Danmark" RELATED BRAND_NAME [ChemIDplus:]
synonym: "cefuroxime" RELATED INN [ChemIDplus:]
synonym: "C16H16N4O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28084
is_a: CHEBI:24129
is_a: CHEBI:36816

[Term]
id: CHEBI:47879
name: 3-hydroxymethylcephalosporin
alt_id: CHEBI:13599
alt_id: CHEBI:20075
alt_id: CHEBI:1548
synonym: "3-hydroxymethylcephalosporins" RELATED [ChEBI:]
synonym: "3-hydroxymethylceph-3-em-4-carboxylate" RELATED [UniProt:]
synonym: "3-Hydroxymethyl ceph-3-em-4-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C9H8N2O5SR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:23066

[Term]
id: CHEBI:18065
name: deacetylcephalosporin C
alt_id: CHEBI:23564
alt_id: CHEBI:4336
alt_id: CHEBI:14100
def: "A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position." []
synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deacetylcephalosporin C" EXACT [KEGG COMPOUND:]
synonym: "C14H19N3O7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWCFYHBHOFBVIV-JWKOBGCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47879
relationship: is_conjugate_acid_of CHEBI:58366

[Term]
id: CHEBI:23064
name: cephalosporanic acid
def: "A cephalosporin that has formula C10H11NO5S." []
synonym: "(6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGBFLZPYDUKSPT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:15776
name: cephalosporin C
alt_id: CHEBI:23065
alt_id: CHEBI:13953
alt_id: CHEBI:3539
def: "A cephalosporin antibiotic, carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7." []
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid" RELATED [ChemIDplus:]
synonym: "Cephalosporin C" EXACT [KEGG COMPOUND:]
synonym: "C16H21N3O8S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:57511

[Term]
id: CHEBI:18229
name: deacetoxycephalosporin C
alt_id: CHEBI:14097
alt_id: CHEBI:4334
def: "A cephalosporin that has formula C14H19N3O6S." []
synonym: "Desacetoxycephalosphorin C" RELATED [ChemIDplus:]
synonym: "De(acetyloxy)cephalosporin C" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deacetoxycephalosporin C" EXACT [KEGG COMPOUND:]
synonym: "DAOC" RELATED [KEGG COMPOUND:]
synonym: "C14H19N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNQIJOYQWYKBOW-JWKOBGCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:58415

[Term]
id: CHEBI:41425
name: (7R)-7-(4-carboxybutanamido)cephalosporanic acid
def: "A cephalosporin that has formula C15H18N2O8S." []
synonym: "7-Glutarylaminocephalosporanate" RELATED [KEGG COMPOUND:]
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID" RELATED [PDBeChem:]
synonym: "(7R)-7-(4-Carboxybutanamido)cephalosporanate" RELATED [KEGG COMPOUND:]
synonym: "Glutaryl-7-aca" RELATED [ChemIDplus:]
synonym: "Gl-7-Aca" RELATED [ChemIDplus:]
synonym: "Glutaryl-7-aminocephalosporanic acid" RELATED [ChemIDplus:]
synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [PDBeChem:]
synonym: "C15H18N2O8S" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXUSDMGLUJZNFO-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58693
is_a: CHEBI:23066

[Term]
id: CHEBI:3503
name: cefpirome
is_a: CHEBI:37940
is_a: CHEBI:23066
is_a: CHEBI:38099

[Term]
id: CHEBI:3496
name: cefoselis
is_a: CHEBI:38418
is_a: CHEBI:26410
is_a: CHEBI:23066

[Term]
id: CHEBI:29007
name: ceftriaxone
alt_id: CHEBI:446214
alt_id: CHEBI:23059
alt_id: CHEBI:3513
def: "A cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." []
synonym: "ceftriaxonum" RELATED INN [ChemIDplus:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "ceftriaxona" RELATED INN [ChemIDplus:]
synonym: "ceftriaxone" RELATED INN [KEGG DRUG:]
synonym: "C18H18N8O7S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:39410
relationship: is_conjugate_acid_of CHEBI:53658
is_a: CHEBI:38418
is_a: CHEBI:36816

[Term]
id: CHEBI:3547
name: cephradine
def: "A cephalosporin with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton." []
synonym: "CED" RELATED [KEGG DRUG:]
synonym: "7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid" RELATED [ChemIDplus:]
synonym: "Cephradin" RELATED [ChemIDplus:]
synonym: "Velosef" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Cefradine" RELATED [KEGG COMPOUND:]
synonym: "Sefril" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Eskacef" RELATED [ChemIDplus:]
synonym: "Cephradine" EXACT [KEGG COMPOUND:]
synonym: "cefradina" RELATED INN [ChemIDplus:]
synonym: "cefradine" RELATED INN [ChEBI:]
synonym: "cefradinum" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "Anspor" RELATED [KEGG DRUG:]
synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3489
name: cefmetazole
def: "A cephalosporin antibiotic." []
synonym: "cefmetazolo" RELATED INN [DrugBank:]
synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "cefmetazole" RELATED INN [KEGG DRUG:]
synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefmetazolum" RELATED INN [DrugBank:]
synonym: "C15H17N7O5S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:52439

[Term]
id: CHEBI:3491
name: cefonicid
def: "A cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton." []
synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "cefonicid" RELATED INN [KEGG DRUG:]
synonym: "cefonicidum" RELATED INN [DrugBank:]
synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefonicid" EXACT [KEGG COMPOUND:]
synonym: "cefonicido" RELATED INN [DrugBank:]
synonym: "C18H18N6O8S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:52441

[Term]
id: CHEBI:3534
name: cephalexin
def: "A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract." []
synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefalexine" RELATED INN [ChemIDplus:]
synonym: "Cepexin" RELATED [ChemIDplus:]
synonym: "Celexin" RELATED [ChemIDplus:]
synonym: "Cepastar" RELATED [ChemIDplus:]
synonym: "cefalexina" RELATED INN [ChemIDplus:]
synonym: "Cephacillin" RELATED [ChemIDplus:]
synonym: "CEX" RELATED [KEGG DRUG:]
synonym: "Ceporexin" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Cefalexin" RELATED [KEGG COMPOUND:]
synonym: "cefalexinum" RELATED INN [ChemIDplus:]
synonym: "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid" RELATED [ChemIDplus:]
synonym: "C16H17N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:59392

[Term]
id: CHEBI:3535
name: cephalexin monohydrate
def: "The hydrate of cephalexin." []
synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(D-alpha-amino-alpha-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephalexin hydrate" RELATED [DrugBank:]
synonym: "cefalexin.H2O" RELATED [ChEBI:]
synonym: "cefalexin hydrate" RELATED [ChEBI:]
synonym: "Cephalexin monohydrate" EXACT [KEGG COMPOUND:]
synonym: "cephalexin.H2O" RELATED [ChEBI:]
synonym: "cefalexin monohydrate" RELATED [ChEBI:]
synonym: "Cephalexin" RELATED [KEGG COMPOUND:]
synonym: "C16H17N3O4S.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVGYWQBCYZHHPN-CYJZLJNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:3480
name: cefamandole
def: "A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side groups." []
synonym: "Cephadole" RELATED [ChemIDplus:]
synonym: "cefamandol" RELATED INN [ChemIDplus:]
synonym: "cefamandolum" RELATED INN [ChemIDplus:]
synonym: "Cefadole" RELATED [ChemIDplus:]
synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "cefamandole" RELATED INN [KEGG DRUG:]
synonym: "Cephamandole" RELATED [ChemIDplus:]
synonym: "L-Cefamandole" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C18H18N6O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:53652

[Term]
id: CHEBI:53654
name: O-formylcefamandole
def: "A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." []
synonym: "(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRJHESVQVSRQEX-SUYBPPKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3537
name: cefaloridine
alt_id: CHEBI:235235
def: "A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side groups." []
synonym: "cefaloridina" RELATED INN [ChemIDplus:]
synonym: "3-(pyridinium-1-ylmethyl)-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephaloridine" RELATED [KEGG COMPOUND:]
synonym: "N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate" RELATED [ChemIDplus:]
synonym: "cefaloridine" RELATED INN [KEGG DRUG:]
synonym: "Cephaloridin" RELATED [ChemIDplus:]
synonym: "Ceflorin" RELATED [ChemIDplus:]
synonym: "cefaloridinum" RELATED INN [ChemIDplus:]
synonym: "Cepalorin" RELATED [ChemIDplus:]
synonym: "N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate" RELATED [ChemIDplus:]
synonym: "Cephaloridinum" RELATED [ChemIDplus:]
synonym: "Cepaloridin" RELATED [ChemIDplus:]
synonym: "7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid" RELATED [ChemIDplus:]
synonym: "(6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "Cefaloridin" RELATED [ChemIDplus:]
synonym: "Cefalorizin" RELATED [ChemIDplus:]
synonym: "C19H18N3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZTQZXZIADLWOZ-CRAIPNDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:474053
name: cefazolin
alt_id: CHEBI:3482
def: "A cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." []
synonym: "Cephamezine" RELATED [ChemIDplus:]
synonym: "cefazolina" RELATED INN [ChemIDplus:]
synonym: "cefazoline" RELATED INN [ChemIDplus:]
synonym: "CEZ" RELATED [ChEBI:]
synonym: "Cephazoline" RELATED [ChemIDplus:]
synonym: "Cefamezin" RELATED [ChemIDplus:]
synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefazolin" RELATED INN [ChemIDplus:]
synonym: "cefazolinum" RELATED INN [ChemIDplus:]
synonym: "Cephazolin" RELATED [ChemIDplus:]
synonym: "Cephazolidin" RELATED [ChemIDplus:]
synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C14H14N8O4S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:53657

[Term]
id: CHEBI:3479
name: cefadroxil
def: "A cephalosporin bearing methyl and  (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." []
synonym: "CDX" RELATED [KEGG DRUG:]
synonym: "Cefadroxil anhydrous" RELATED [ChemIDplus:]
synonym: "cefadroxilum" RELATED INN [ChemIDplus:]
synonym: "Cephadroxil" RELATED [ChemIDplus:]
synonym: "Cefadroxil" EXACT [KEGG DRUG:]
synonym: "cefadroxilo" RELATED INN [ChemIDplus:]
synonym: "D-Cefadroxil" RELATED [ChemIDplus:]
synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C16H17N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:53669

[Term]
id: CHEBI:53667
name: cefadroxil monohydrate
def: "The monohydrate of cefadroxil." []
synonym: "Cefadroxil 1-wasser" RELATED [ChemIDplus:]
synonym: "cefadroxil" RELATED INN [ChemIDplus:]
synonym: "Cefadroxil" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" RELATED [IUPAC:]
synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19N3O6S" RELATED FORMULA [ChEBI:]
synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBFNMSULHIODTC-CYJZLJNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:204928
name: cefotaxime
alt_id: CHEBI:112504
alt_id: CHEBI:3497
alt_id: CHEBI:41475
def: "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." []
synonym: "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotaximum" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "cefotaxima" RELATED INN [ChemIDplus:]
synonym: "cefotaxime" RELATED INN [KEGG DRUG:]
synonym: "Cephotaxime" RELATED [ChemIDplus:]
synonym: "C16H17N5O7S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:36816
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:53670

[Term]
id: CHEBI:3508
name: ceftazidime
def: "A cephalosporin bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." []
synonym: "ceftazidime" RELATED INN [KEGG DRUG:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CAZ" RELATED [KEGG DRUG:]
synonym: "ceftazidimum" RELATED INN [DrugBank:]
synonym: "Ceftazidime anhydrous" RELATED [ChemIDplus:]
synonym: "ceftazidima" RELATED INN [DrugBank:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C22H22N6O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:53676
is_a: CHEBI:36816

[Term]
id: CHEBI:3509
name: ceftazidime pentahydrate
def: "A cephalosporin pentahydrate having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." []
synonym: "CAZ" RELATED [ChemIDplus:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate--water (1/5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceftazidime" RELATED [KEGG DRUG:]
synonym: "Ceftazidime hydrate" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate pentahydrate" RELATED [IUPAC:]
synonym: "C22H32N6O12S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMVPEQXCMGEDNH-TZVUEUGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:3478
name: cefaclor
alt_id: CHEBI:472656
def: "A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton." []
synonym: "CCL" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefaclor anhydrous" RELATED [ChemIDplus:]
synonym: "Cefaclor" EXACT [KEGG COMPOUND:]
synonym: "cefaclorum" RELATED INN [DrugBank:]
synonym: "7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephaclor" RELATED [ChemIDplus:]
synonym: "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "cefaclor" EXACT [ChEMBL:]
synonym: "C15H14ClN3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:554446
name: cephapirin
alt_id: CHEBI:3544
def: "A cephalosporin with  acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms." []
synonym: "CEPR" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefapirine" RELATED INN [DrugBank:]
synonym: "cefapirina" RELATED INN [DrugBank:]
synonym: "cefapirinum" RELATED INN [DrugBank:]
synonym: "Cephapirine" RELATED [DrugBank:]
synonym: "Cefaprin" RELATED [DrugBank:]
synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEBI:]
synonym: "cefapirin" RELATED INN [ChemIDplus:]
synonym: "C17H17N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59217
is_a: CHEBI:23066

[Term]
id: CHEBI:34613
name: cefaloglycin
alt_id: CHEBI:164514
def: "A cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group." []
synonym: "3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefaloglicina" RELATED INN [ChemIDplus:]
synonym: "Cephaloglycine" RELATED [ChemIDplus:]
synonym: "Cefaloglycinum" RELATED INN [ChemIDplus:]
synonym: "CEG" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-Cephaloglycin" RELATED [ChemIDplus:]
synonym: "7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid" RELATED [ChemIDplus:]
synonym: "7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Cephaoglycin acid" RELATED [ChemIDplus:]
synonym: "D-Cephaloglycine" RELATED [ChemIDplus:]
synonym: "Cefaloglycine" RELATED INN [ChemIDplus:]
synonym: "7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid" RELATED [ChemIDplus:]
synonym: "C18H19N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUBBGQLTSCSAON-PBFPGSCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:55488
name: cefuzonam
def: "A second generation cephalosporin antibiotic." []
synonym: "cefuzoname" RELATED [ChemIDplus:]
synonym: "cefuzonam" RELATED INN [ChemIDplus:]
synonym: "cefuzonamum" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15N7O5S4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXHKZHZLDMQGFF-ZSDSSEDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:55494

[Term]
id: CHEBI:553473
name: ceftizoxime
alt_id: CHEBI:3511
alt_id: CHEBI:112105
def: "A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position." []
synonym: "ceftizoxima" RELATED INN [ChemIDplus:]
synonym: "syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:]
synonym: "ceftizoximum" RELATED INN [ChemIDplus:]
synonym: "ceftizoxime" RELATED INN [ChemIDplus:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceftizoxime" EXACT [KEGG COMPOUND:]
synonym: "CEFIZOX" RELATED [ChEMBL:]
synonym: "7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "CEFTIZOXIME" EXACT [ChEMBL:]
synonym: "C13H13N5O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:55498

[Term]
id: CHEBI:55490
name: cefmenoxime
def: "A third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position." []
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefmenoxime" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefmenoxima" RELATED INN [ChemIDplus:]
synonym: "cefmenoximum" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)" RELATED [DrugBank:]
synonym: "C16H17N9O5S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:55509

[Term]
id: CHEBI:3507
name: cefsulodin
def: "A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic." []
synonym: "cefsulodin" RELATED INN [ChemIDplus:]
synonym: "Cefsulodin" EXACT [KEGG COMPOUND:]
synonym: "cefsulodino" RELATED INN [ChemIDplus:]
synonym: "7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefsulodinum" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefsulodine" RELATED INN [ChemIDplus:]
synonym: "C22H20N4O8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYLKGLMBLAAGSC-QLVMHMETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3493
name: cefoperazone
alt_id: CHEBI:258120
def: "A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance." []
synonym: "7beta-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefoperazono" RELATED INN [ChemIDplus:]
synonym: "Cefoperazone" EXACT [KEGG COMPOUND:]
synonym: "(6R,7R)-7-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefoperazonum" RELATED INN [ChemIDplus:]
synonym: "CPZ" RELATED [KEGG DRUG:]
synonym: "(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:]
synonym: "(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:]
synonym: "cefoperazone" RELATED INN [ChemIDplus:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15?,16-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3495
name: ceforanide
def: "A second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species." []
synonym: "7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid" RELATED [IUPAC:]
synonym: "ceforanido" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceforanide" EXACT [KEGG COMPOUND:]
synonym: "ceforanidum" RELATED INN [ChemIDplus:]
synonym: "7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid" RELATED [ChEBI:]
synonym: "(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:]
synonym: "ceforanide" RELATED INN [ChemIDplus:]
synonym: "C20H21N7O6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:355510
name: cefotiam
def: "A cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria." []
synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "cefotiamum" RELATED INN [ChemIDplus:]
synonym: "cefotiam" RELATED INN [ChemIDplus:]
synonym: "CEFOTIAM" EXACT [ChEMBL:]
synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23N9O4S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYQDKDWGWDOFFU-IUODEOHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:59211
name: cefotiam hexetil ester
def: "The 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam." []
synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotiam hexetil" RELATED [ChemIDplus:]
synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:]
synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H37N9O7S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVFDMWZLBPUKTD-ZKRNHDOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:3506
name: cefprozil
def: "A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections." []
synonym: "Cefprozil anhydrous" RELATED [KEGG COMPOUND:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefprozilo" RELATED INN [ChemIDplus:]
synonym: "Cefprozil" EXACT [KEGG COMPOUND:]
synonym: "cefprozilum" RELATED INN [ChemIDplus:]
synonym: "C18H19N3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDLWHQDACQUCJR-PBFPGSCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:472657
name: cefixime
alt_id: CHEBI:3487
def: "A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections." []
synonym: "(-)-cefixim" RELATED [ChemIDplus:]
synonym: "cefiximum" RELATED INN [ChemIDplus:]
synonym: "cefixima" RELATED INN [ChemIDplus:]
synonym: "7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefixime" RELATED INN [ChemIDplus:]
synonym: "C16H15N5O7S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:3485
name: cefdinir
alt_id: CHEBI:184624
def: "A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups." []
synonym: "cefdinir" RELATED INN [ChemIDplus:]
synonym: "cefdinirum" RELATED INN [ChemIDplus:]
synonym: "CFDN" RELATED [DrugBank:]
synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "cefdinir" EXACT [ChEMBL:]
synonym: "(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "Nc1nc(cs1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:24983

[Term]
id: CHEBI:478164
name: cefepime
alt_id: CHEBI:3486
alt_id: CHEBI:473919
def: "A cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." []
synonym: "cefepime" RELATED INN [ChemIDplus:]
synonym: "cefepimum" RELATED INN [ChemIDplus:]
synonym: "cefepime" EXACT [ChEMBL:]
synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "cefepima" RELATED INN [ChemIDplus:]
synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefepime" EXACT [KEGG COMPOUND:]
synonym: "C19H24N6O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_base_of CHEBI:59349
is_a: CHEBI:36816

[Term]
id: CHEBI:59349
name: cefepime(1+)
def: "The conjugate acid of cefepime." []
synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefepime conjugate acid" RELATED [ChEBI:]
synonym: "C19H25N6O5S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:478164

[Term]
id: CHEBI:3499
name: cefotetan
alt_id: CHEBI:558729
def: "A semi-synthetic cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and  {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms." []
synonym: "7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid" RELATED [ChemIDplus:]
synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotetan" RELATED INN [ChemIDplus:]
synonym: "Cefotetan" EXACT [KEGG COMPOUND:]
synonym: "cefotetanum" RELATED INN [ChemIDplus:]
synonym: "cefotetan" EXACT [ChEMBL:]
synonym: "C17H17N7O8S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:59358

[Term]
id: CHEBI:15838
name: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid
alt_id: CHEBI:20773
alt_id: CHEBI:12248
alt_id: CHEBI:2254
def: "A cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position." []
synonym: "(7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid" RELATED [ChEBI:]
synonym: "(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate" RELATED [KEGG COMPOUND:]
synonym: "7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate" RELATED [KEGG COMPOUND:]
synonym: "C16H18N2O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKRMDFPJXIVYCZ-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57536
is_a: CHEBI:23066

[Term]
id: CHEBI:63214
name: cefodizime
def: "A cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively." []
synonym: "cefodizima" RELATED INN [ChemIDplus:]
synonym: "cefodizime" RELATED INN [KEGG DRUG:]
synonym: "cefodizimum" RELATED INN [ChemIDplus:]
synonym: "CDZM" RELATED [KEGG DRUG:]
synonym: "7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "C20H20N6O7S4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDZKBRJLTGRPSS-BGZQYGJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23066
is_a: CHEBI:38418
is_a: CHEBI:36816

[Term]
id: CHEBI:42709
name: [(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino\}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
is_a: CHEBI:38311
is_a: CHEBI:38418

[Term]
id: CHEBI:55429
name: cephamycin
def: "Any member of the cephamycin sub-group of cephem antibiotics, differing from cephalosporins in possessing a methoxy group at the 7alpha-position of the cephem nucleus, and in being resistant to beta-lactamase." []
synonym: "cephamycins" RELATED [ChEBI:]
synonym: "C10H13NO4SR2" RELATED FORMULA [ChEBI:]
synonym: "CO[C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:38311

[Term]
id: CHEBI:3543
name: cephamycin C
def: "One of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3." []
synonym: "cephemimycin" RELATED [ChEBI:]
synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(5R)-5-amino-5-carboxypentanamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7S)-3-[[(aminocarbonyl)oxy]methyl]-7alpha-[[(R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEBI:]
synonym: "antibiotic A-16886B" RELATED [ChEBI:]
synonym: "antibiotic 842A" RELATED [ChEBI:]
synonym: "A 16886B" RELATED [ChemIDplus:]
synonym: "Cephamycin C" EXACT [KEGG COMPOUND:]
synonym: "antibiotic WS-3442C" RELATED [ChEBI:]
synonym: "A-16886B" RELATED [ChemIDplus:]
synonym: "A16886B" RELATED [ChEBI:]
synonym: "antibiotic A-16886I" RELATED [ChEBI:]
synonym: "7-[(5-amino-5-carboxypentanoyl)amino]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22N4O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXWBXEWUSAABOA-VXSYNFHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55429

[Term]
id: CHEBI:209807
name: cefoxitin
alt_id: CHEBI:658070
alt_id: CHEBI:471714
alt_id: CHEBI:41436
alt_id: CHEBI:3500
def: "A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side groups. It is resistant to beta-lactamase." []
synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephoxitin" RELATED [ChemIDplus:]
synonym: "(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceftoxitin" RELATED INN [ChemIDplus:]
synonym: "Cefoxitin" EXACT [ChemIDplus:]
synonym: "Rephoxitin" RELATED [ChemIDplus:]
synonym: "CFX" RELATED [KEGG DRUG:]
synonym: "cefoxitin" RELATED INN [KEGG DRUG:]
synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:]
synonym: "cefoxitina" RELATED INN [ChemIDplus:]
synonym: "cefoxitinum" RELATED INN [ChemIDplus:]
synonym: "cefoxitine" RELATED INN [ChemIDplus:]
synonym: "C16H17N3O7S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:53655
is_a: CHEBI:55429

[Term]
id: CHEBI:46633
name: carbapenems
is_a: CHEBI:27933
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:46764
name: 1beta-methylcarbapenem
def: "A carbapenem that has formula C7H9NO." []
synonym: "(4S,5S)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:]
synonym: "1beta-methyl-2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1C=C[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKMONJZIUAOVEM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46633

[Term]
id: CHEBI:46765
name: carbapenem
def: "An organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems." []
synonym: "(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:]
synonym: "2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC=CN1C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZBQHRLRFGPBSL-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46633

[Term]
id: CHEBI:3089
name: biapenem
def: "A pyrazolotriazole that has formula C15H18N4O4S." []
synonym: "(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Biapenem" EXACT [KEGG COMPOUND:]
synonym: "(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:]
synonym: "C15H18N4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRMBZHPJVKCOMA-YJFSRANCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46633
is_a: CHEBI:50752
is_a: CHEBI:16385

[Term]
id: CHEBI:471744
name: imipenem
alt_id: CHEBI:5879
def: "A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup." []
synonym: "(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure" RELATED [ChemIDplus:]
synonym: "(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL:]
synonym: "N-formimidoylthienamycin" RELATED [ChemIDplus:]
synonym: "Imipenem anhydrous" RELATED [KEGG COMPOUND:]
synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "imipenemum" RELATED [ChemIDplus:]
synonym: "N-formimidoyl thienamycin" RELATED [Patent:]
synonym: "Imipenem" EXACT [KEGG COMPOUND:]
synonym: "C12H17N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46633

[Term]
id: CHEBI:51799
name: imipenem hydrate
def: "A carbapenem that has formula C12H19N3O5S." []
synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "imipenem" RELATED INN [ChemIDplus:]
synonym: "N-formimidoyl thienamycin monohydrate" RELATED [Patent:]
synonym: "C12H19N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSOSVVULSKVSLQ-JJVRHELESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46633

[Term]
id: CHEBI:50695
name: monobactam
def: "Monocyclic, bacterially produced or semisynthetic beta-lactam antibiotic. It lacks the double ring construction of the traditional beta-lactam antibiotics and can be easily synthesized." []
synonym: "monobactams" RELATED [ChEBI:]
is_a: CHEBI:27933

[Term]
id: CHEBI:161680
name: aztreonam
alt_id: CHEBI:41008
alt_id: CHEBI:2960
def: "A synthetic monocyclic beta-lactam antibiotic (monobactam)." []
synonym: "Azactam" RELATED BRAND_NAME [DrugBank:]
synonym: "aztreonam" RELATED INN [ChEBI:]
synonym: "Primbactam" RELATED BRAND_NAME [DrugBank:]
synonym: "aztreonam" RELATED INN [ChEBI:]
synonym: "(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid" RELATED [ChemIDplus:]
synonym: "aztreonamum" RELATED INN [ChemIDplus:]
synonym: "(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H17N5O8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50695

[Term]
id: CHEBI:60429
name: aztreonyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of aztreonam." []
synonym: "(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aztreonyl" RELATED [ChEBI:]
synonym: "C13H18N5O8S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:55486
name: carumonam
def: "An N-sulfonated monobactam antibiotic." []
synonym: "carumonam" RELATED INN [ChemIDplus:]
synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carumonamum" RELATED INN [ChemIDplus:]
synonym: "C12H14N6O10S2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIMOJFJSJSIGLV-JNHMLNOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50695
relationship: is_conjugate_acid_of CHEBI:55492

[Term]
id: CHEBI:55504
name: carbacephem
def: "Any member of a group of synthetic antibiotics, similar to cephems but with carbon substituted for the sulfur; all possessing an acylated amine functionality at C-6 and (S,R) stereochemistry at C-6 and C-7." []
synonym: "carbacephalosporin" RELATED [ChEBI:]
synonym: "carbacephems" RELATED [ChEBI:]
synonym: "carbacephalosporins" RELATED [ChEBI:]
synonym: "C11H14N2O4R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C(N1C(=O)[C@@]2([H])NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171
is_a: CHEBI:27933

[Term]
id: CHEBI:214480
name: loracarbef zwitterion
def: "The zwitterionic form of loracarbef." []
synonym: "(6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "loracarbef" RELATED [ChEBI:]
synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55504
is_a: CHEBI:27369

[Term]
id: CHEBI:47544
name: loracarbef
def: "A synthetic \"carba\" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria." []
synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "loracarbef" RELATED INN [ChemIDplus:]
synonym: "loracarbefum" RELATED INN [ChemIDplus:]
synonym: "LORACABEF" RELATED [PDBeChem:]
synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55504
relationship: is_conjugate_acid_of CHEBI:281056

[Term]
id: CHEBI:281056
name: loracarbef anion
def: "The conjugate base of loracarbef." []
synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "loracarbef" RELATED [ChEBI:]
synonym: "C16H15ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55504
relationship: is_conjugate_base_of CHEBI:47544

[Term]
id: CHEBI:55506
name: oxacephem
def: "Any member of the oxacephem sub-group of cephem antibiotics, in which the thiaazabicyclo moiety of the cephalosporins is replaced by an oxaazabicyclo moiety; and  where R3 is -H or -OCH3." []
synonym: "oxacephalosporins" RELATED [ChEBI:]
synonym: "oxacephems" RELATED [ChEBI:]
synonym: "oxacephalosporin" RELATED [ChEBI:]
synonym: "C10H13NO4R3" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(N2C(OC1)C([*])([*])C2=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:27933
is_a: CHEBI:38101

[Term]
id: CHEBI:599928
name: moxalactam
alt_id: CHEBI:214506
alt_id: CHEBI:7006
alt_id: CHEBI:44113
def: "An oxacephem antibiotic." []
synonym: "latamoxefum" RELATED INN [ChemIDplus:]
synonym: "LMOX" RELATED [KEGG DRUG:]
synonym: "Lamoxactam" RELATED [ChemIDplus:]
synonym: "latamoxef" RELATED INN [ChemIDplus:]
synonym: "(6R,7R)-7-{[carboxy(4-hydroxyphenyl)acetyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxa-cephem" RELATED [ChemIDplus:]
synonym: "Latamoxef" RELATED [KEGG COMPOUND:]
synonym: "Moxalactam" EXACT [KEGG COMPOUND:]
synonym: "C20H20N6O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)c1ccc(O)cc1)OC)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55506

[Term]
id: CHEBI:25572
name: nocardicin
synonym: "nocardicins" RELATED [ChEBI:]
is_a: CHEBI:35627
is_a: CHEBI:27933
is_a: CHEBI:38777
is_a: CHEBI:24983

[Term]
id: CHEBI:327119
name: azetidin-2-one
def: "An unsubstituted beta-lactam compound." []
synonym: "Propiolactam" RELATED [ChemIDplus:]
synonym: "azetidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Azetidinone" RELATED [ChemIDplus:]
synonym: "beta-Propiolactam" RELATED [ChemIDplus:]
synonym: "C3H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNFORVFSTILPAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35627

[Term]
id: CHEBI:48947
name: clavulanic acid
alt_id: CHEBI:43442
alt_id: CHEBI:3736
def: "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes." []
synonym: "MM 14151" RELATED [ChemIDplus:]
synonym: "antibiotic MM 14151" RELATED [ChemIDplus:]
synonym: "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:]
synonym: "Clavulanic acid" EXACT [KEGG COMPOUND:]
synonym: "clavulanic acid" RELATED INN [ChemIDplus:]
synonym: "acido clavulanico" RELATED INN [ChemIDplus:]
synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clavulanate" RELATED [KEGG COMPOUND:]
synonym: "acide clavulanique" RELATED INN [ChemIDplus:]
synonym: "acidum clavulanicum" RELATED [ChemIDplus:]
synonym: "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Clavulansaeure" RELATED [ChemIDplus:]
synonym: "C8H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:487869
is_a: CHEBI:35627

[Term]
id: CHEBI:23000
name: caprolactam
is_a: CHEBI:24995

[Term]
id: CHEBI:28579
name: epsilon-caprolactam
alt_id: CHEBI:10555
alt_id: CHEBI:23936
def: "A caprolactam that has formula C6H11NO." []
synonym: "6-caprolactam" RELATED [NIST Chemistry WebBook:]
synonym: "Kaprolaktam" RELATED [ChEBI:]
synonym: "epsilon-caprolactam" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxohexamethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "aminocaproic lactam" RELATED [NIST Chemistry WebBook:]
synonym: "caprolactam" RELATED [NIST Chemistry WebBook:]
synonym: "2-ketohexamethyleneimine" RELATED [NIST Chemistry WebBook:]
synonym: "hexahydro-2H-azepin-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "azepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-Caprolactam" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBKVHLHDHHXQEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23000

[Term]
id: CHEBI:19471
name: 2-aminohexano-6-lactam
def: "A caprolactam that has formula C6H12N2O." []
synonym: "3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-amino-epsilon-caprolactam" RELATED [UniProt:]
synonym: "3-aminohexahydro-2H-azepin-2-one" RELATED [ChemIDplus:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NC1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23000

[Term]
id: CHEBI:29090
name: D-2-aminohexano-6-lactam
alt_id: CHEBI:4078
alt_id: CHEBI:20889
alt_id: CHEBI:12885
def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." []
synonym: "D-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:]
synonym: "(3R)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:]
synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58609
is_a: CHEBI:19471

[Term]
id: CHEBI:1237
name: oxazolidin-2-one
is_a: CHEBI:38329
is_a: CHEBI:37581
is_a: CHEBI:24995

[Term]
id: CHEBI:3619
name: chlormezanone
def: "1,3-Thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being was discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions." []
synonym: "2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-chlormezanone" RELATED [ChemIDplus:]
synonym: "chlormethazanone" RELATED [ChemIDplus:]
synonym: "chlormezanona" RELATED INN [ChemIDplus:]
synonym: "2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChemIDplus:]
synonym: "chlormezanone" RELATED INN [ChemIDplus:]
synonym: "2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "chlormezanonum" RELATED INN [ChemIDplus:]
synonym: "C11H12ClNO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEQAYVWKMWHEJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46975
is_a: CHEBI:24995

[Term]
id: CHEBI:59467
name: (R)-chlormezanone
def: "The (R)-enantiomer of chlormezanone." []
synonym: "(2R)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:]
synonym: "(R)-chlormethazanone" RELATED [ChEBI:]
synonym: "(2R)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlormezanona" RELATED INN [ChemIDplus:]
synonym: "chlormezanonum" RELATED INN [ChemIDplus:]
synonym: "chlormezanone" RELATED INN [ChemIDplus:]
synonym: "(2R)-2-(p-chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:]
synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEQAYVWKMWHEJO-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3619

[Term]
id: CHEBI:59468
name: (S)-chlormezanone
def: "The (S)-enantiomer of chlormezanone." []
synonym: "(2S)-2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:]
synonym: "(2S)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:]
synonym: "(S)-chlormethazanone" RELATED [ChEBI:]
synonym: "chlormezanona" RELATED INN [ChemIDplus:]
synonym: "chlormezanone" RELATED INN [ChemIDplus:]
synonym: "chlormezanonum" RELATED INN [ChemIDplus:]
synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEQAYVWKMWHEJO-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3619

[Term]
id: CHEBI:31401
name: cilostazol
alt_id: CHEBI:150440
def: "A lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substiuted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group." []
synonym: "cilostazol" RELATED INN [ChemIDplus:]
synonym: "6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril" RELATED [ChemIDplus:]
synonym: "cilostazolum" RELATED INN [ChemIDplus:]
synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone" RELATED [ChemIDplus:]
synonym: "3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone" RELATED [ChemIDplus:]
synonym: "6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one" RELATED [ChEMBL:]
synonym: "C20H27N5O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRGUKTPIGVIEKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35689
is_a: CHEBI:24995

[Term]
id: CHEBI:61152
name: desferriexochelin 772MS
def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore." []
synonym: "methyl 7-{hydroxy[6-({4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl}oxy)-5-({[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-7-oxoheptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "desferri-exochelin 772MS" RELATED [ChEBI:]
synonym: "C34H49N5O12" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H49N5O12/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40/h6-7,12,15,22,24-26,40,47-48H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CICZEXPNYSZNEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:24995
is_a: CHEBI:46812

[Term]
id: CHEBI:61167
name: exochelin 772SM
def: "An iron coordination entity being a complex of desferriexochelin 772SM with iron(3+)." []
synonym: "{methyl 7-[(hydroxy-kappaO){6-[(4-{[1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl)oxy]-5-[({2-[2-(hydroxy-kO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)amino]-6-oxohexyl}amino]-7-(oxo-kappaO)heptanoatato(3-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H46FeN5O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:61168
name: desferrimycobactin T
def: "A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore." []
synonym: "desferri-mycobactin T" RELATED [ChEBI:]
synonym: "(2R)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl N(6)-hydroxy-N(2)-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-icosanoyl-L-lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H75N5O10" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLJNVPAGIYBTDU-XWINOZFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:24995
is_a: CHEBI:33308

[Term]
id: CHEBI:61174
name: mycobactin T:iron
def: "An iron coordination entity, being a complex of mycobactin T with iron(III)." []
synonym: "[(2R)-4-{[(3S)-1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl N6-hydroxy-kO-N(2)-({(4R)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)-N(6)-icosanoyl-L-lysinatato(3-)]iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78FeN5O10" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@@H]1NC(=O)[C@H]2COC(c3ccccc3O)=[N]2[FeH3+3][O]=C2[C@H](CCCCN2O)NC(=O)C[C@@H](C)OC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:62579
name: carboxymycobactin
def: "Any one of a class of alpha-amino acid ester-lactams secreted by, amongst others,  Mycobacterium tuberculosis and which are both lipid- and water-soluble and act as siderophores." []
synonym: "ExMB" RELATED [SUBMITTER:]
synonym: "carboxymycobactins" RELATED [ChEBI:]
synonym: "Exomycobactin" RELATED [SUBMITTER:]
synonym: "C29H34N5O12R3(CH2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24995
is_a: CHEBI:46874

[Term]
id: CHEBI:36592
name: pyrrolidin-2-one
def: "A lactam that consists of pyrrolidine bearing a keto substituent at position 2. The cyclisation product of gamma-aminobutyric acid (GABA)." []
synonym: "gamma-butyrolactam" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-aminobutyric acid lactam" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:]
synonym: "pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminobutyric acid lactam" RELATED [ChemIDplus:]
synonym: "1-azacyclopentan-2-one" RELATED [ChEBI:]
synonym: "Pyrrolidinone" RELATED [HMDB:]
synonym: "2-pyrrolidone" RELATED [ChemIDplus:]
synonym: "alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxopyrrolidine" RELATED [ChemIDplus:]
synonym: "2-ketopyrrolidine" RELATED [ChemIDplus:]
synonym: "2-pyrrolidinone" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-aminobutyric lactam" RELATED [NIST Chemistry WebBook:]
synonym: "Butyrolactam" RELATED [HMDB:]
synonym: "Pyrrolidone" RELATED [HMDB:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:24995

[Term]
id: CHEBI:36609
name: cyclic dicarboxylic anhydride
def: "An acid anhydride derived by loss of water between two carboxylic groups in the same molecule so as to close a ring." []
synonym: "cyclic carboxylic anhydride" RELATED [ChEBI:]
synonym: "cyclic carboxylic acid anhydrides" RELATED [ChEBI:]
synonym: "cyclic dicarboxylic anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36607
is_a: CHEBI:35873
is_a: CHEBI:36588

[Term]
id: CHEBI:36605
name: phthalic anhydride
def: "Anhydride of phthalic acid." []
synonym: "1,2-benzenedicarboxylic acid anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-isobenzofurandione" RELATED [NIST Chemistry WebBook:]
synonym: "o-phthalic acid anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "ortho-phthalic acid anhydride" RELATED [ChEBI:]
synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "phthalic anhydride" EXACT [ChemIDplus:]
synonym: "1,3-dioxophthalan" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-phthalandione" RELATED [ChemIDplus:]
synonym: "Phthalsaeureanhydrid" RELATED [ChEBI:]
synonym: "C8H4O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:38831

[Term]
id: CHEBI:59097
name: tetrachlorophthalic anhydride
def: "Phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions." []
synonym: "4,5,6,7-tetrachloro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "etrachlorophthalic acid anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran" RELATED [ChemIDplus:]
synonym: "4,5,6,7-Tetrachloro-1,3-isobenzofurandione" RELATED [ChemIDplus:]
synonym: "Tetrathal" RELATED [ChemIDplus:]
synonym: "C8Cl4O3" RELATED FORMULA [ChEBI:]
synonym: "Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUHHYELHRWCWEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609

[Term]
id: CHEBI:16445
name: stipitatonic acid
alt_id: CHEBI:26778
alt_id: CHEBI:9273
alt_id: CHEBI:15117
def: "A cycloheptafuran that has formula C9H4O6." []
synonym: "4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride" RELATED [ChEBI:]
synonym: "3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:]
synonym: "stipitatonic acid" EXACT [ChemIDplus:]
synonym: "Stipitatonate" RELATED [KEGG COMPOUND:]
synonym: "stipitatonic acid" EXACT [UniProt:]
synonym: "C9H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IECSWTFJOUGQFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39435
is_a: CHEBI:36609
relationship: is_conjugate_acid_of CHEBI:57775

[Term]
id: CHEBI:55461
name: methylhexahydrophthalic anhydride
def: "The cyclic anhydride of methylhexahydrophthalic acid." []
synonym: "MHHPA" RELATED [ChEBI:]
synonym: "3a-methylhexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl-1,2-cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:]
synonym: "hexahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:]
synonym: "C9H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC12CCCCC1C(=O)OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYKXQOYUCMREIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:47022

[Term]
id: CHEBI:103210
name: hexahydrophthalic anhydride
def: "The cyclic anhydride of hexahydrophthalic acid." []
synonym: "Cyclohexane-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:]
synonym: "Hexahydrophthalic acid anhydride" RELATED [ChemIDplus:]
synonym: "Cyclohexane-1,2-dicarboxylic acid anhydride" RELATED [ChEBI:]
synonym: "1,2-Cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:]
synonym: "HHPA" RELATED [ChemIDplus:]
synonym: "1,2-Cyclohexane dicarboxylic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "hexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Cyclohexanedicarboxylic acid anhydride" RELATED [ChemIDplus:]
synonym: "hexahydro-1,3-isobenzofurandione" RELATED [ChemIDplus:]
synonym: "C8H10O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)C2CCCCC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUTGBJKUEZFXGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:47022

[Term]
id: CHEBI:55466
name: methyltetrahydrophthalic anhydride
def: "The cyclic anhydride of methyltetrahydrophthalic acid." []
synonym: "Methyl tetrahydrophthalic anhydride" RELATED [ChemIDplus:]
synonym: "1,2,3,6-Tetrahydromethylphthalic anhydride" RELATED [ChemIDplus:]
synonym: "3a-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "MTHPA" RELATED [ChEBI:]
synonym: "3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC12CC=CCC1C(=O)OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOOZEQGBHHIHEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:47022

[Term]
id: CHEBI:474859
name: maleic anhydride
def: "The cyclic anhydride of maleic acid." []
synonym: "cis-Butenedioic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "Maleic acid anhydride" RELATED [ChemIDplus:]
synonym: "Toxilic anhydride" RELATED [ChemIDplus:]
synonym: "2,5-Furandione" RELATED [ChemIDplus:]
synonym: "Dihydro-2,5-dioxofuran" RELATED [ChemIDplus:]
synonym: "MA" RELATED [ChEBI:]
synonym: "furan-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPYJFEHAWHCUMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36609
is_a: CHEBI:24129

[Term]
id: CHEBI:17696
name: isocyanuric acid
alt_id: CHEBI:23439
def: "The keto tautomer of isocyanuric acid." []
synonym: "s-triazine-2,4,6-trione" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyanuric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Isozyanursaeure" RELATED [ChEBI:]
synonym: "Isocyanursaeure" RELATED [ChEBI:]
synonym: "1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:]
synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38779

[Term]
id: CHEBI:59098
name: 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione
def: "A derivative of isocyanuric acid having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." []
synonym: "(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)" RELATED [ChEBI:]
synonym: "HDI-IC" RELATED [ChEBI:]
synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione" RELATED [ChemIDplus:]
synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate" RELATED [ChemIDplus:]
synonym: "C24H36N6O6" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCZQSKKNAGZQSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59160

[Term]
id: CHEBI:38723
name: 5-methoxy-1,3,4-thiadiazol-2(3H)-one
def: "A thiadiazole that has formula C3H4N2O2S." []
synonym: "5-methoxy-1,3,4-thiadiazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "GS 12956" RELATED [ChemIDplus:]
synonym: "GS-12956" RELATED [ChemIDplus:]
synonym: "2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline" RELATED [ChemIDplus:]
synonym: "C3H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "COc1n[nH]c(=O)s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRENRSMVTOWJKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38099
relationship: has_parent_hydride CHEBI:39472

[Term]
id: CHEBI:34837
name: methidathion
def: "An organothiophosphate insecticide that has formula C6H11N2O4PS3." []
synonym: "Methidathion" EXACT [KEGG COMPOUND:]
synonym: "S-(2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate" RELATED [ChemIDplus:]
synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:]
synonym: "Supracide" RELATED [ChemIDplus:]
synonym: "C6H11N2O4PS3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1nn(CSP(=S)(OC)OC)c(=O)s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEBQXILRKZHVCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38885
name: 6-hydroxy-2-phenylpyridazin-3-one
def: "A pyridazinone that has formula C10H8N2O2." []
synonym: "6-hydroxy-2-phenylpyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJEBAQNNTMWJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:26414

[Term]
id: CHEBI:38881
name: pyridaphenthion
def: "A pyridazinone that has formula C14H17N2O4PS." []
synonym: "Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate" RELATED [IUPAC:]
synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17N2O4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXJSOEPQXUCJSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:26414

[Term]
id: CHEBI:38965
name: 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one
def: "A cyclic pseudoketone that has formula C8H7N3O." []
synonym: "1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N3O" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1ncn([nH]1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCDMYEHBRNFUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
relationship: has_parent_hydride CHEBI:38967

[Term]
id: CHEBI:22693
name: barbiturates
def: "Pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure." []
synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC:]
synonym: "barbituric acids" RELATED [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:36588

[Term]
id: CHEBI:22691
name: barbiturate anion
is_a: CHEBI:22693

[Term]
id: CHEBI:29745
name: barbiturate
alt_id: CHEBI:22690
alt_id: CHEBI:13872
def: "Conjugate base of barbituric acid." []
synonym: "barbiturate anion" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N2O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC(=O)[N-]C(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16294
is_a: CHEBI:22691

[Term]
id: CHEBI:60792
name: methohexital(1-)
def: "The cation resulting from the removal of a proton from the N(3) position of methohexital." []
synonym: "methohexital anion" RELATED [ChEBI:]
synonym: "5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22691
relationship: is_conjugate_base_of CHEBI:102216

[Term]
id: CHEBI:60810
name: secobarbital (1-)
def: "The anion obtained by removal of a proton from one of the nitrogens of secobarbital." []
synonym: "secobarbital anion" RELATED [ChEBI:]
synonym: "2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22691
relationship: is_conjugate_base_of CHEBI:9073

[Term]
id: CHEBI:16294
name: barbituric acid
alt_id: CHEBI:2993
alt_id: CHEBI:22692
def: "Perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups.  Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active." []
synonym: "Malonylharnstoff" RELATED [ChEBI:]
synonym: "pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "Barbitursaeure" RELATED [ChEBI:]
synonym: "Barbituric acid" EXACT [KEGG COMPOUND:]
synonym: "Malonylurea" RELATED [KEGG COMPOUND:]
synonym: "C4H4N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29745
relationship: is_conjugate_acid_of CHEBI:57718
is_a: CHEBI:22693

[Term]
id: CHEBI:41150
name: 6-oxouridine 5'-phosphate
def: "A pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP." []
synonym: "6-oxouridine 5'-(dihydrogen phosphate)" RELATED [PDBeChem:]
synonym: "5,6-dihydro-6-oxouridine 5'-phosphate" RELATED [ChEBI:]
synonym: "6-oxouridine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-dihydro-6-oxouridine 5'-monophosphate" RELATED [ChEBI:]
synonym: "1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID" RELATED [PDBeChem:]
synonym: "C9H13N2O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AODYJUNLDJOADV-YXZULKJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39457

[Term]
id: CHEBI:9073
name: secobarbital
def: "Barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups." []
synonym: "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "Seconal" RELATED [ChemIDplus:]
synonym: "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:]
synonym: "(+-)-secobarbital" RELATED [DrugBank:]
synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "secobarbital" EXACT [NIST Chemistry WebBook:]
synonym: "5-allyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "secobarbitalum" RELATED INN [ChemIDplus:]
synonym: "secobarbitone" RELATED [ChemIDplus:]
synonym: "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:]
synonym: "secobarbital" RELATED INN [ChemIDplus:]
synonym: "quinalbarbitone" RELATED [ChEBI:]
synonym: "C12H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQPKPCNLIDLUMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693
relationship: is_conjugate_acid_of CHEBI:60810

[Term]
id: CHEBI:31252
name: 5,5-diethylbarbituric acid
alt_id: CHEBI:102256
def: "Barbituric acid substituted at C-5 by two ethyl groups." []
synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Veronal" RELATED [NIST Chemistry WebBook:]
synonym: "DEBA" RELATED [ChemIDplus:]
synonym: "Barbital" RELATED [KEGG COMPOUND:]
synonym: "5,5-diethylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Barbitone" RELATED [ChemIDplus:]
synonym: "5,5-Diethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:]
synonym: "C8H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTOAOBMCPZCFFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:45030
name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid
alt_id: CHEBI:45025
alt_id: CHEBI:33201
def: "A barbiturate that has formula C20H19FN2O6." []
synonym: "5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19FN2O6" RELATED FORMULA [ChEBI:]
synonym: "CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRSYNYGEEYTXJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:31314
name: 5-butyl-1-cyclohexylbarbituric acid
def: "A barbiturate that has formula C14H22N2O3." []
synonym: "5-butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:]
synonym: "Bucolome" RELATED [KEGG COMPOUND:]
synonym: "5-Butyl-1-cyclohexylbarbituric acid" EXACT [KEGG COMPOUND:]
synonym: "5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVEQCIBLXRSYPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:43179
name: 5-methyl-5-(4-phenoxyphenyl)barbituric acid
alt_id: CHEBI:33200
alt_id: CHEBI:43175
def: "A barbiturate that has formula C17H14N2O4." []
synonym: "5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE" RELATED [PDBeChem:]
synonym: "C17H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTBMLCLTYAPKIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:2673
name: amobarbital
def: "A barbiturate that has formula C11H18N2O3." []
synonym: "amytal" RELATED [ChemIDplus:]
synonym: "5-ethyl-5-(3-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-isopentylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-isoamylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "barbamyl" RELATED [NIST Chemistry WebBook:]
synonym: "Amobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "barbamil" RELATED [ChemIDplus:]
synonym: "amylobarbitone" RELATED [ChemIDplus:]
synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:2791
name: aprobarbital
def: "A barbiturate that has formula C10H14N2O3." []
synonym: "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:]
synonym: "Alurate" RELATED [ChEBI:]
synonym: "5-isopropyl-5-allylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-allyl-5-isopropylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Allypropymal" RELATED [ChemIDplus:]
synonym: "5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aprobarbital" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:3228
name: butabarbital
def: "A barbiturate that has formula C10H16N2O3." []
synonym: "secbutabarbital" RELATED [NIST Chemistry WebBook:]
synonym: "5-sec-butyl-5-ethylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Butabarbital" EXACT [KEGG COMPOUND:]
synonym: "5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "Butisol" RELATED [ChemIDplus:]
synonym: "5-ethyl-5-(1-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:]
synonym: "C10H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:5706
name: hexobarbital
alt_id: CHEBI:102367
def: "Barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups." []
synonym: "5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Evipan" RELATED [ChemIDplus:]
synonym: "methexenyl" RELATED [ChemIDplus:]
synonym: "Hexobarbitone" RELATED [KEGG COMPOUND:]
synonym: "Hexobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "methylhexabital" RELATED [ChemIDplus:]
synonym: "5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "C12H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:7983
name: pentobarbital
alt_id: CHEBI:102327
def: "Barbituric acid substituted at C-5 by ethyl and sec-pentyl groups." []
synonym: "5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [KEGG COMPOUND:]
synonym: "5-ethyl-5-(sec-pentyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Nembutal" RELATED [NIST Chemistry WebBook:]
synonym: "Pentobarbitone" RELATED [ChemIDplus:]
synonym: "5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:9536
name: thiamylal
def: "A barbiturate that has formula C12H18N2O2S." []
synonym: "Thiamylal" EXACT [KEGG COMPOUND:]
synonym: "5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid" RELATED [KEGG COMPOUND:]
synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "thioseconal" RELATED [ChemIDplus:]
synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:]
synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "C12H18N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:33202
name: 2-thiobarbituric acid
def: "A barbiturate that has formula C4H4N2O2S." []
synonym: "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiobarbituric acid" RELATED [ChemIDplus:]
synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:]
synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [ChemIDplus:]
synonym: "C4H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC(=O)NC(=S)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:102166
name: thiopental
alt_id: CHEBI:9560
def: "2-Thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups." []
synonym: "5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione" RELATED [ChEMBL:]
synonym: "2-Thio-5-ethyl-5-sec-pentylbarbituric acid" RELATED [ChemIDplus:]
synonym: "Thiopentobarbital" RELATED [ChemIDplus:]
synonym: "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-thiopental" RELATED [ChemIDplus:]
synonym: "Penthiobarbital" RELATED [ChemIDplus:]
synonym: "Thiopentobarbitone" RELATED [ChemIDplus:]
synonym: "Thiopentobarbituric acid" RELATED [ChemIDplus:]
synonym: "Pentothiobarbital" RELATED [ChemIDplus:]
synonym: "Thiopentone" RELATED [ChemIDplus:]
synonym: "Thiopental" EXACT [KEGG COMPOUND:]
synonym: "C11H18N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61485
is_a: CHEBI:22693

[Term]
id: CHEBI:6758
name: mephobarbital
alt_id: CHEBI:165567
def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups." []
synonym: "5-ethyl-1-methyl-5-phenylbarbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylphenobarbital" RELATED [NIST Chemistry WebBook:]
synonym: "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "Mephobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methylphenobarbital" RELATED [NIST Chemistry WebBook:]
synonym: "Mebaral" RELATED [ChemIDplus:]
synonym: "Mephobarbitone" RELATED [ChemIDplus:]
synonym: "5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C13H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:28492
name: 5-methylbarbituric acid
alt_id: CHEBI:20606
alt_id: CHEBI:2093
def: "A barbiturate that has formula C5H6N2O3." []
synonym: "5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:]
synonym: "5-methylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylbarbituric acid" EXACT [ChemIDplus:]
synonym: "5-Methylbarbiturate" RELATED [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOMAEJQBTWAPAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693
relationship: is_conjugate_acid_of CHEBI:58571

[Term]
id: CHEBI:1543
name: 3-hydroxyhexobarbital
def: "A barbiturate that has formula C12H16N2O4." []
synonym: "5-(cyclohex-1-en-1-yl)-1-hydroxy-3,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyhexobarbital" EXACT [KEGG COMPOUND:]
synonym: "C12H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQIGOIONTHSZEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:1643
name: 3-oxohexobarbital
def: "A barbiturate that has formula C12H15N2O4." []
synonym: "5-(cyclohex-1-en-1-yl)-3,5-dimethyl-1,2,4,6-tetraoxohexahydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRBUUDMCIOVDKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:8069
name: phenobarbital
alt_id: CHEBI:102217
def: "Barbituric acid substituted at C-5 by ethyl and phenyl groups." []
synonym: "Phenobarbitol" RELATED [DrugBank:]
synonym: "Phenobarbituric Acid" RELATED [DrugBank:]
synonym: "phenobarbital" RELATED INN [ChemIDplus:]
synonym: "Phenylethylbarbitursaeure" RELATED [ChEBI:]
synonym: "5-Phenyl-5-ethylbarbituric acid" RELATED [ChemIDplus:]
synonym: "Phenobarbitone" RELATED [ChemIDplus:]
synonym: "Phenylaethylbarbitursaeure" RELATED [ChEBI:]
synonym: "Phenylethylbarbituric Acid" RELATED [DrugBank:]
synonym: "Luminal" RELATED BRAND_NAME [DrugBank:]
synonym: "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-Ethyl-5-phenylbarbituric acid" RELATED [ChemIDplus:]
synonym: "Phenobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylethylbarbiturate" RELATED [DrugBank:]
synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:]
synonym: "PHENYLETHYLMALONYLUREA" RELATED [ChEMBL:]
synonym: "5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C12H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC1(C(=O)NC(=O)NC1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:102216
name: methohexital
alt_id: CHEBI:6833
def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups." []
synonym: "Methohexitalum" RELATED INN [ChemIDplus:]
synonym: "Metohexital" RELATED INN [ChemIDplus:]
synonym: "(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid" RELATED [ChemIDplus:]
synonym: "5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid" RELATED [ChemIDplus:]
synonym: "1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "Methohexital" RELATED INN [ChEBI:]
synonym: "Methohexitone" RELATED [ChemIDplus:]
synonym: "alpha-DL-1-methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "Methohexital" EXACT [KEGG COMPOUND:]
synonym: "C14H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693
relationship: is_conjugate_acid_of CHEBI:60792

[Term]
id: CHEBI:102524
name: butalbital
def: "Barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache." []
synonym: "iso-butylallylbarbituric acid" RELATED [ChemIDplus:]
synonym: "5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "allylbarbitone" RELATED [NIST Chemistry WebBook:]
synonym: "butalbitalum" RELATED INN [ChemIDplus:]
synonym: "allylbarbituric acid" RELATED [ChemIDplus:]
synonym: "itobarbital" RELATED [ChemIDplus:]
synonym: "5-isobutyl-5-allylbarbituric acid" RELATED [ChEBI:]
synonym: "allylbarbital" RELATED [ChemIDplus:]
synonym: "butalbarbital" RELATED [ChemIDplus:]
synonym: "5-allyl-5-(2-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" RELATED [ChEBI:]
synonym: "butalbital" RELATED INN [ChemIDplus:]
synonym: "tetrallobarbital" RELATED [ChemIDplus:]
synonym: "5-allyl-5-(2'-methyl-n-propyl) barbituric acid" RELATED [ChemIDplus:]
synonym: "5-allyl-5-isobutylbarbituric acid" RELATED [ChemIDplus:]
synonym: "5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:]
synonym: "C11H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZVHFVZFNXBMQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22693

[Term]
id: CHEBI:16535
name: piperazine-2,5-dione
alt_id: CHEBI:11455
alt_id: CHEBI:939
alt_id: CHEBI:19386
def: "A piperazinone that has formula C4H6N2O2." []
synonym: "piperazine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycine anhydride" RELATED [KEGG COMPOUND:]
synonym: "2,5-Piperazinedione" RELATED [KEGG COMPOUND:]
synonym: "2,5-Dioxopiperazine" RELATED [KEGG COMPOUND:]
synonym: "2,5-Diazacyclohexane-1,4-dione" RELATED [KEGG COMPOUND:]
synonym: "Diketopiperazine" RELATED [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CNC(=O)CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXRNXXXXHLBUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46846
is_a: CHEBI:36588

[Term]
id: CHEBI:8212
name: pimozide
def: "A heteroarylpiperidine that has formula C28H29F2N3O." []
synonym: "pimozida" RELATED INN [ChemIDplus:]
synonym: "Orap" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "pimozide" RELATED INN [ChemIDplus:]
synonym: "1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Halomonth" RELATED BRAND_NAME [DrugBank:]
synonym: "pimozide" EXACT [IUPHAR:]
synonym: "pimozidum" RELATED INN [ChemIDplus:]
synonym: "Neoperidole" RELATED BRAND_NAME [DrugBank:]
synonym: "Pimozide" EXACT [KEGG COMPOUND:]
synonym: "Opiran" RELATED BRAND_NAME [DrugBank:]
synonym: "C28H29F2N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:36588
is_a: CHEBI:37143
is_a: CHEBI:48585

[Term]
id: CHEBI:8871
name: risperidone
synonym: "3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rispolept" RELATED BRAND_NAME [DrugBank:]
synonym: "Rispolin" RELATED BRAND_NAME [DrugBank:]
synonym: "Sequinan" RELATED BRAND_NAME [DrugBank:]
synonym: "risperidone" EXACT [IUPHAR:]
synonym: "Risperdal" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "risperidonum" RELATED INN [ChemIDplus:]
synonym: "Risperin" RELATED BRAND_NAME [DrugBank:]
synonym: "risperidona" RELATED INN [ChemIDplus:]
synonym: "risperidone" RELATED INN [KEGG DRUG:]
synonym: "Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38932
is_a: CHEBI:37143
is_a: CHEBI:36588
is_a: CHEBI:48585
is_a: CHEBI:51545

[Term]
id: CHEBI:9122
name: sertindole
def: "A phenylindole that has formula C24H26ClFN4O." []
synonym: "sertindole" RELATED INN [KEGG DRUG:]
synonym: "Sertindole" EXACT [KEGG COMPOUND:]
synonym: "sertindolum" RELATED INN [ChemIDplus:]
synonym: "Serlect" RELATED BRAND_NAME [DrugBank:]
synonym: "1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:]
synonym: "Serdolect" RELATED BRAND_NAME [DrugBank:]
synonym: "SerLect" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "sertindol" RELATED INN [ChemIDplus:]
synonym: "C24H26ClFN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZKLJWGUPQBVJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48559
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:36588
is_a: CHEBI:48585
is_a: CHEBI:55370

[Term]
id: CHEBI:44605
name: 8-oxoguanine
alt_id: CHEBI:29116
alt_id: CHEBI:44603
def: "A cyclic pseudoketone that has formula C5H3N5O2." []
synonym: "2-amino-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-OXOGUANINE" EXACT [PDBeChem:]
synonym: "C5H3N5O2" RELATED FORMULA [PDBeChem:]
synonym: "Nc1nc2=NC(=O)N=c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBKVUFQGVWHZIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588

[Term]
id: CHEBI:49040
name: ezetimibe
synonym: "Zetia" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ezetimibe" RELATED INN [ChemIDplus:]
synonym: "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ezedoc" RELATED BRAND_NAME [DrugBank:]
synonym: "Ezetrol" RELATED BRAND_NAME [DrugBank:]
synonym: "[H][C@]1([C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38777
is_a: CHEBI:36588
is_a: CHEBI:37143

[Term]
id: CHEBI:2374
name: acanthicifoline
def: "A cyclic pseudoketone that has formula C10H12N2O2." []
synonym: "Acanthicifoline" EXACT [KEGG COMPOUND:]
synonym: "5-methoxy-1-methyl-1,4-dihydro-2,7-naphthyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cncc2C(C)NC(=O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSJALGZAHYXCKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36629
is_a: CHEBI:36588

[Term]
id: CHEBI:2534
name: alamarine
def: "An isoquinolinonaphthyridine that has formula C19H18N2O4." []
synonym: "2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alamarine" EXACT [KEGG COMPOUND:]
synonym: "C19H18N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDIPTJUHEOGXQC-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49316
is_a: CHEBI:36588
is_a: CHEBI:61880
is_a: CHEBI:22315

[Term]
id: CHEBI:2537
name: alangimarine
def: "An isoquinolinonaphthyridine that has formula C19H16N2O3." []
synonym: "Alangimarine" EXACT [KEGG COMPOUND:]
synonym: "12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWOCTFIJQXTYOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49316
is_a: CHEBI:36588
is_a: CHEBI:61880
is_a: CHEBI:22315

[Term]
id: CHEBI:9654
name: trazodone
def: "An N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group." []
synonym: "2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" RELATED [NIST Chemistry WebBook:]
synonym: "Trazodone" EXACT [KEGG COMPOUND:]
synonym: "trazodona" RELATED INN [ChEBI:]
synonym: "trazodone" RELATED INN [ChEBI:]
synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "trazodonum" RELATED INN [ChEBI:]
synonym: "Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46848
is_a: CHEBI:46746
is_a: CHEBI:36588

[Term]
id: CHEBI:52042
name: 2-(5'-Chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone
def: "An aryl phosphate that has formula C14H9Cl2N2O5P." []
synonym: "4-chloro-2-(6-chloro-4-oxo-1,4-dihydroquinazolin-2-yl)phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elf-97" RELATED [ChEBI:]
synonym: "C14H9Cl2N2O5P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXZONVAEGFOVSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36943
is_a: CHEBI:36588
is_a: CHEBI:38530

[Term]
id: CHEBI:52617
name: 7,8-dihydro-8-oxoguanine
def: "A cyclic pseudoketone that has formula C5H5N5O2." []
synonym: "8-oxo-G" RELATED [UniProt:]
synonym: "2-amino-7,9-dihydro-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxyguanine" RELATED [ChEBI:]
synonym: "C5H5N5O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLGFIVUFZRGQRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588

[Term]
id: CHEBI:348530
name: thiouracil
def: "Uracil in which the oxo group at C-2 is replaced by a thioxo group." []
synonym: "2-Thiouracil" RELATED [NIST Chemistry WebBook:]
synonym: "2-Mercapto-pyrimidin-4-ol" RELATED [ChEMBL:]
synonym: "2-Thio-2,4-(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:]
synonym: "2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one" RELATED [ChEMBL:]
synonym: "C4H4N2OS" RELATED FORMULA [ChEBI:]
synonym: "O=c1cc[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEMGGZBWXRYJHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:50492

[Term]
id: CHEBI:53620
name: methylisothiazolinone
def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative." []
synonym: "2-Methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:]
synonym: "MIT" RELATED [ChEBI:]
synonym: "2-Methyl-3(2H)-isothiazolone" RELATED [ChemIDplus:]
synonym: "2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NOS" RELATED FORMULA [ChEBI:]
synonym: "Cn1sccc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEGLCMHJXHIJLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48902
is_a: CHEBI:36588

[Term]
id: CHEBI:53621
name: chloromethylisothiazolinone
def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative." []
synonym: "5-Chloro-2-methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:]
synonym: "5-chloro-2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMIT" RELATED [ChEBI:]
synonym: "C4H4ClNOS" RELATED FORMULA [ChEBI:]
synonym: "Cn1sc(Cl)cc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:48902

[Term]
id: CHEBI:55370
name: imidazolidinone
def: "An imidazolidine containing one or more oxo groups." []
synonym: "imidazolidinones" RELATED [ChEBI:]
is_a: CHEBI:38261
is_a: CHEBI:36588

[Term]
id: CHEBI:102029
name: sorbinil
alt_id: CHEBI:45392
is_a: CHEBI:55370
is_a: CHEBI:23230
is_a: CHEBI:37948
is_a: CHEBI:35624
is_a: CHEBI:37143

[Term]
id: CHEBI:19906
name: 3-(3,5-dichlorophenyl)imidazolidine-2,4-dione
is_a: CHEBI:36683
is_a: CHEBI:55370

[Term]
id: CHEBI:24628
name: imidazolidine-2,4-dione
is_a: CHEBI:55370

[Term]
id: CHEBI:27612
name: hydantoin
alt_id: CHEBI:24625
alt_id: CHEBI:5773
def: "An imidazolidine-2,4-dione that has formula C3H4N2O2." []
synonym: "2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus:]
synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST Chemistry WebBook:]
synonym: "Hydantoin" EXACT [KEGG COMPOUND:]
synonym: "Glycolylurea" RELATED [KEGG COMPOUND:]
synonym: "C3H4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CNC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJRBRSLFGCUECM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628

[Term]
id: CHEBI:16354
name: N-methylhydantoin
alt_id: CHEBI:7318
alt_id: CHEBI:21769
alt_id: CHEBI:12521
alt_id: CHEBI:12520
def: "An imidazolidine-2,4-dione that has formula C4H6N2O2." []
synonym: "1-methylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylhydantoin" RELATED [ChemIDplus:]
synonym: "Dioxy-creatinine" RELATED [ChemIDplus:]
synonym: "N-Methylhydantoin" EXACT [KEGG COMPOUND:]
synonym: "N-Methylimidazolidine-2,4-dione" RELATED [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHYBFKMFHLPQPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628

[Term]
id: CHEBI:24627
name: hydantoin-5-propionate
is_a: CHEBI:24628
relationship: is_conjugate_base_of CHEBI:28297

[Term]
id: CHEBI:28297
name: hydantoin-5-propionic acid
alt_id: CHEBI:24626
alt_id: CHEBI:5774
is_a: CHEBI:24628
relationship: is_conjugate_acid_of CHEBI:24627

[Term]
id: CHEBI:16342
name: L-5-carboxymethylhydantoin
alt_id: CHEBI:6170
alt_id: CHEBI:13063
alt_id: CHEBI:21214
def: "An imidazolidine-2,4-dione having a carboxymethyl group at the 5-position." []
synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-5-Carboxymethylhydantoin" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQLZADYSWBCOX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57740
is_a: CHEBI:24628

[Term]
id: CHEBI:7591
name: nitrofurantoin
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:24628

[Term]
id: CHEBI:8107
name: phenytoin
alt_id: CHEBI:100921
def: "A compound whose structure comprises an imidazolidine core with 2,4-dioxo and 5-diphenyl substituents." []
synonym: "5,5-diphenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5-diphenyltetrahydro-1H-2,4-imidazoledione" RELATED [ChEMBL:]
synonym: "5,5-diphenylimidazolidine-2,4-dione" RELATED [ChEMBL:]
synonym: "5,5-Diphenyl-imidazolidine-2,4-dione" RELATED [ChEMBL:]
synonym: "DILANTIN" RELATED [ChEMBL:]
synonym: "PHENTYTOIN" RELATED [ChEMBL:]
synonym: "C15H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628

[Term]
id: CHEBI:4317
name: dantrolene
def: "The hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin." []
synonym: "1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dantrolene" EXACT [KEGG COMPOUND:]
synonym: "dantrolene" RELATED INN [ChemIDplus:]
synonym: "dantrolenum" RELATED INN [ChemIDplus:]
synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin" RELATED [ChemIDplus:]
synonym: "dantroleno" RELATED INN [ChemIDplus:]
synonym: "C14H10N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOMQRBLCMDCEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628
is_a: CHEBI:38532
relationship: is_conjugate_acid_of CHEBI:59697

[Term]
id: CHEBI:4888
name: ethotoin
alt_id: CHEBI:250452
def: "Hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective." []
synonym: "3-ethyl-5-phenylimidazolidin-2,4-dione" RELATED [ChemIDplus:]
synonym: "ethotoine" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-2,5-dioxo-4-phenylimidazolidine" RELATED [ChemIDplus:]
synonym: "ethotoin" RELATED INN [ChemIDplus:]
synonym: "3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-3-ethyl-5-phenylhydantoin" RELATED [ChemIDplus:]
synonym: "3-ethyl-5-phenylhydantoin" RELATED [ChemIDplus:]
synonym: "ethotoinum" RELATED INN [ChemIDplus:]
synonym: "etotoina" RELATED INN [ChemIDplus:]
synonym: "3-ethyl-5-phenyl-2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "1-ethyl-2,5-dioxo-4-phenylimidazolidine" RELATED [ChEBI:]
synonym: "Ethotoin" EXACT [KEGG COMPOUND:]
synonym: "3-Ethyl-5-phenyl-imidazolidine-2,4-dione" RELATED [ChEMBL:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN1C(=O)NC(C1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24628

[Term]
id: CHEBI:60359
name: (R)-ethotoin
def: "The (R)-enantiomer of ethotoin." []
synonym: "etotoina" RELATED INN [ChEBI:]
synonym: "ethotoinum" RELATED INN [ChEBI:]
synonym: "ethotoin" RELATED INN [ChEBI:]
synonym: "ethotoine" RELATED INN [ChEBI:]
synonym: "(5R)-3-ethyl-5-phenylhydantoin" RELATED [ChEBI:]
synonym: "(5R)-3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN1C(=O)N[C@@H](C1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZQIFWWUIBRPBZ-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4888

[Term]
id: CHEBI:60360
name: (S)-ethotoin
def: "The (S)-enantiomer of ethotoin." []
synonym: "(5S)-3-ethyl-5-phenylhydantoin" RELATED [ChEBI:]
synonym: "etotoina" RELATED INN [ChEBI:]
synonym: "ethotoinum" RELATED INN [ChEBI:]
synonym: "(5S)-3-ethyl-5-phenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethotoin" RELATED INN [ChEBI:]
synonym: "ethotoine" RELATED INN [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN1C(=O)N[C@H](C1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZQIFWWUIBRPBZ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4888

[Term]
id: CHEBI:7573
name: nilutamide
def: "An imidazolidinone that has formula C12H10F3N3O4." []
synonym: "nilutamidum" RELATED INN [ChemIDplus:]
synonym: "5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin" RELATED [ChemIDplus:]
synonym: "Nilandron" RELATED BRAND_NAME [DrugBank:]
synonym: "nilutamida" RELATED INN [ChemIDplus:]
synonym: "Nilutamide" EXACT [KEGG COMPOUND:]
synonym: "5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "nilutamide" RELATED INN [KEGG DRUG:]
synonym: "C12H10F3N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:55370

[Term]
id: CHEBI:48574
name: phenylbutazone
alt_id: CHEBI:8091
alt_id: CHEBI:44635
def: "1,2-Diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position." []
synonym: "4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione" RELATED [ChemIDplus:]
synonym: "phenylbutazone" RELATED INN [ChemIDplus:]
synonym: "phenylbutazonum" RELATED INN [ChemIDplus:]
synonym: "4-butyl-1,2-diphenylpyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylbutazon" RELATED [ChemIDplus:]
synonym: "fenilbutazona" RELATED INN [ChemIDplus:]
synonym: "3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine" RELATED [ChemIDplus:]
synonym: "Phenbutazone" RELATED [KEGG COMPOUND:]
synonym: "Phenylbutazone" EXACT [KEGG COMPOUND:]
synonym: "4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE" RELATED [PDBeChem:]
synonym: "C19H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "C19H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36588
is_a: CHEBI:38312

[Term]
id: CHEBI:32173
name: suxibuzone
def: "Phenylbutazone carrying a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone." []
synonym: "4-Hydroxymethylbutazolidine hemisuccinate" RELATED [ChemIDplus:]
synonym: "4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate" RELATED [ChemIDplus:]
synonym: "suxibuzonum" RELATED INN [ChemIDplus:]
synonym: "suxibuzone" RELATED INN [KEGG DRUG:]
synonym: "suxibuzona" RELATED INN [ChemIDplus:]
synonym: "C24H26N2O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONWXNHPOAGOMTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38312
is_a: CHEBI:36588

[Term]
id: CHEBI:36589
name: acyclic pseudoketone
def: "Compounds in which an acyclic carbonyl group is bonded to one or two acyclic skeletal heteroatoms, except nitrogen, halogen, or halogenoid atoms, or to a heteroatom of a ring or ring system." []
synonym: "acyclic pseudoketone" EXACT [IUPAC:]
synonym: "acyclic pseudoketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "acyclic pseudoketones" RELATED [ChEBI:]
is_a: CHEBI:36585

[Term]
id: CHEBI:36596
name: dimethyl carbonate
def: "An acyclic pseudoketone that has formula C3H6O3." []
synonym: "methyl carbonate" RELATED [ChemIDplus:]
synonym: "dimethyl carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid, dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEJIGPNLZYLLBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36589
is_a: CHEBI:46722

[Term]
id: CHEBI:9233
name: spiperone
def: "A pseudoketone that has formula C23H26FN3O2." []
synonym: "espiperona" RELATED INN [ChemIDplus:]
synonym: "Spiropitan" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "spiperone" RELATED INN [ChemIDplus:]
synonym: "spiperonum" RELATED INN [ChemIDplus:]
synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:]
synonym: "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H26FN3O2" RELATED FORMULA [KEGG DRUG:]
synonym: "Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKGZKTPJOSAWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:35624
is_a: CHEBI:36585

[Term]
id: CHEBI:36604
name: metal carbonyl
synonym: "metal carbonyls" RELATED [ChEBI:]
synonym: "metal carbonyls" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36586

[Term]
id: CHEBI:30372
name: tetracarbonylnickel
def: "A metal carbonyl that has formula C4NiO4." []
synonym: "[Ni(CO)4]" RELATED [IUPAC:]
synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel carbonyl" RELATED [ChemIDplus:]
synonym: "Nickel tetracarbonyl" RELATED [NIST Chemistry WebBook:]
synonym: "tetracarbonylnickel(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4NiO4" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Ni](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CO.Ni/c4*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWDHUGLHGCVIEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:36604

[Term]
id: CHEBI:30251
name: pentacarbonyliron
def: "A metal carbonyl that has formula C5FeO5." []
synonym: "[Fe(CO)5]" RELATED [IUPAC:]
synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron pentacarbonyl" RELATED [NIST Chemistry WebBook:]
synonym: "pentacarbonyliron(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5FeO5" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CO.Fe/c5*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYOFOKCECDGJBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:36604

[Term]
id: CHEBI:30840
name: dicarbonyldinitrosyliron
def: "A metal carbonyl that has formula C2FeN2O4." []
synonym: "[Fe(CO)2(NO)2]" RELATED [MolBase:]
synonym: "dicarbonyldinitrosyliron" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicarbonyldinitrosyliron(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2FeN2O4" RELATED FORMULA [ChEBI:]
synonym: "O=N[Fe](N=O)(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CO.Fe.2NO/c2*1-2;;2*1-2/q;;+2;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQJKXWPSVXRALZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:36604

[Term]
id: CHEBI:30666
name: bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)
def: "A metal carbonyl that has formula C16H10Mo2O6." []
synonym: "[(OC)3(Cp)MoMo(CO)3(Cp)]" RELATED [ChEBI:]
synonym: "bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(Mo(CO)3Cp)(CO)3Cp]" RELATED [MolBase:]
synonym: "[Mo(CO)3(Cp)]2" RELATED [ChEBI:]
synonym: "C16H10Mo2O6" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Mo]1234(C#[O])(C#[O])(C5C1C2C3C45)[Mo]1234(C#[O])(C#[O])(C#[O])C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCUPBPUEWLTPMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:36604

[Term]
id: CHEBI:30668
name: bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)
def: "A metal carbonyl that has formula C13H16As2BrMoO3." []
synonym: "[MoBr(CO)3(diars)](+)" RELATED [IUPAC:]
synonym: "[MoBr(CO)3Diars](+)" RELATED [MolBase:]
synonym: "bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)" EXACT [IUPAC:]
synonym: "C13H16As2BrMoO3" RELATED FORMULA [ChEBI:]
synonym: "C[As]1(C)c2ccccc2[As](C)(C)[Mo-]1(Br)(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18As2.3CO.BrH.Mo/c1-11(2)9-7-5-6-8-10(9)12(3)4;3*1-2;;/h5-8,11-12H,1-4H3;;;;1H;/q+2;;;;;-2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTRLRFFPRVGCJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36604
is_a: CHEBI:35202

[Term]
id: CHEBI:30665
name: carbonylbis(eta(5)-cyclopentadienyl)molybdenum
def: "A metal carbonyl that has formula C11H10MoO." []
synonym: "carbonylbis(eta(5)-cyclopentadienyl)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(eta(5)-C5H5)2(CO)]" RELATED [IUPAC:]
synonym: "[Mo(CO)Cp2]" RELATED [MolBase:]
synonym: "C11H10MoO" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Mo]123456789C%10C1C2C3C4%10.C51C6C7C8C91" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLYDGJNFFWZAIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36604
is_a: CHEBI:35202

[Term]
id: CHEBI:30670
name: tricarbonyl(diethylenetriamine)molybdenum
def: "A metal carbonyl that has formula C7H13MoN3O3." []
synonym: "[Mo(CO)3Dien]" RELATED [MolBase:]
synonym: "[Mo(CO)3(dien)]" RELATED [IUPAC:]
synonym: "tricarbonyl[N-(2-aminoethyl)ethane-1,2-diamine]molybdenum(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13MoN3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])CC[N]2([H])CC[N]([H])([H])[Mo]12(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13N3.3CO.Mo/c5-1-3-7-4-2-6;3*1-2;/h7H,1-6H2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZQIVTVPYSGKIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:36604

[Term]
id: CHEBI:30508
name: hexacarbonylmolybdenum
def: "A metal carbonyl that has formula C6MoO6." []
synonym: "hexacarbonylmolybdenum(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacarbonylmolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CO)6]" RELATED [MolBase:]
synonym: "molybdenum hexacarbonyl" RELATED [NIST Chemistry WebBook:]
synonym: "C6MoO6" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CO.Mo/c6*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMKBZNSIJQWHJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:36604

[Term]
id: CHEBI:33031
name: hexacarbonylchromium
def: "An organochromium compound that has formula C6CrO6." []
synonym: "hexacarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(CO)6" RELATED [IUPAC:]
synonym: "hexacarbonylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(CO)6]" RELATED [MolBase:]
synonym: "chromium hexacarbonyl" RELATED [NIST Chemistry WebBook:]
synonym: "C6CrO6" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CO.Cr/c6*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOTQLLUQLXWWDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409
is_a: CHEBI:36604

[Term]
id: CHEBI:33032
name: pentacarbonylchromate(2-)
def: "An organochromium compound that has formula C5CrO5." []
synonym: "pentacarbonylchromate(-II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(CO)5](2-)" RELATED [MolBase:]
synonym: "pentacarbonylchromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5CrO5" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CO.Cr/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYZBDLQHDRJCIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409
is_a: CHEBI:36604

[Term]
id: CHEBI:33029
name: tetracarbonylchromate(4-)
def: "An organochromium compound that has formula C4CrO4." []
synonym: "[Cr(CO)4](4-)" RELATED [MolBase:]
synonym: "tetracarbonylchromate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracarbonylchromate(-IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr-4](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CO.Cr/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRYJBICFSWTMQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409
is_a: CHEBI:36604

[Term]
id: CHEBI:33030
name: tetracarbonylchromium
def: "An organochromium compound that has formula C4CrO4." []
synonym: "[Cr(CO)4]" RELATED [IUPAC:]
synonym: "tetracarbonylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(CO)4" RELATED [IUPAC:]
synonym: "tetracarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CO.Cr/c4*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDRFORYLNWLITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409
is_a: CHEBI:36604

[Term]
id: CHEBI:30250
name: tetracarbonylferrate(2-)
def: "A metal carbonyl that has formula C4FeO4." []
synonym: "tetracarbonylferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracarbonylferrate(-II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(CO)4](2-)" RELATED [IUPAC:]
synonym: "C4FeO4" RELATED FORMULA [ChEBI:]
synonym: "N#C[Fe--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.Fe/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVDMRGAXKUNNSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:36604

[Term]
id: CHEBI:37856
name: hexacarbonylvanadate(1-)
def: "A vanadium coordination entity that has formula C6O6V." []
synonym: "hexacarbonylvanadate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacarbonylvanadate(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[V(CO)6](-)" RELATED [MolBase:]
synonym: "C6O6V" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CO.V/c6*1-2;/q;;;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJSYZIBSVYVNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36604
is_a: CHEBI:35166

[Term]
id: CHEBI:37857
name: hexacarbonylvanadium
def: "A vanadium coordination entity that has formula C6O6V." []
synonym: "hexacarbonylvanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[V(CO)6]" RELATED [MolBase:]
synonym: "vanadium carbonyl" RELATED [ChemIDplus:]
synonym: "hexacarbonylvanadium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium hexacarbonyl" RELATED [ChEBI:]
synonym: "C6O6V" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CO.V/c6*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVSRFQDQORQURQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36604
is_a: CHEBI:35166

[Term]
id: CHEBI:35873
name: carboxylic anhydride
def: "Anhydrides derived from carboxylic acids." []
synonym: "carboxylic anhydride" EXACT [ChEBI:]
synonym: "carboxylic anhydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxylic anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36606
is_a: CHEBI:36586

[Term]
id: CHEBI:36631
name: acyclic carboxylic anhydride
synonym: "acyclic carboxylic acid anhydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "acyclic carboxylic anhydride" EXACT [ChEBI:]
synonym: "acyclic carboxylic anhydrides" RELATED [ChEBI:]
is_a: CHEBI:35873
is_a: CHEBI:36608

[Term]
id: CHEBI:36610
name: acetic anhydride
def: "An acyclic carboxylic anhydride that has formula C4H6O3." []
synonym: "acetic acid anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "Essigsaeureanhydrid" RELATED [ChEBI:]
synonym: "anhydride acetique" RELATED [ChEBI:]
synonym: "acetyl oxide" RELATED [ChemIDplus:]
synonym: "acetanhydride" RELATED [NIST Chemistry WebBook:]
synonym: "ethanoic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanoic anhydrate" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFDIJRYMOXRFFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:36633
name: acetic benzoic anhydride
def: "An acyclic carboxylic anhydride that has formula C9H8O3." []
synonym: "acetic benzoic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXBNMPMLFONTPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:36657
name: formic anhydride
def: "An acyclic carboxylic anhydride that has formula C2H2O3." []
synonym: "formic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "formic acid anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "C2H2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OC([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGGRCVDNFAQIKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:48500
name: tert-butoxycarbonyl anhydride
def: "An acyclic carboxylic anhydride that has formula C10H18O5." []
synonym: "Di(tert-butyl) carbonate" RELATED [ChemIDplus:]
synonym: "di-tert-butyl dicarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boc2O" RELATED [ChEBI:]
synonym: "bis(tert-butoxycarbonyl)oxide" RELATED [ChEBI:]
synonym: "BOC-anhydride" RELATED [ChemIDplus:]
synonym: "C10H18O5" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYHSDKLCOJIUFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:48502
name: tert-butoxycarbonyl group
synonym: "Bu(t)OCO-" RELATED [JCBN:]
synonym: "t-Boc group" RELATED [ChEBI:]
synonym: "Me3C-OCO-" RELATED [JCBN:]
synonym: "Boc group" RELATED [ChEBI:]
synonym: "Boc" RELATED [JCBN:]
synonym: "t-butoxycarbonyl" RELATED [JCBN:]
synonym: "t-BuOCO-" RELATED [JCBN:]
synonym: "tert-butoxycarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:48501
name: dicarbonic acid
def: "A chalcocarbonic acid that has formula C2H2O5." []
synonym: "Pyrocarbonic acid" RELATED [ChemIDplus:]
synonym: "dicarbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)OC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFTFAPZRGNKQPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631
is_a: CHEBI:36961

[Term]
id: CHEBI:59051
name: diethyl pyrocarbonate
alt_id: CHEBI:4525
def: "The diethyl ester of dicarbonic acid." []
synonym: "Diethyl oxydiformate" RELATED [NIST Chemistry WebBook:]
synonym: "diethyl dicarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl pyrocarbonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrocarbonate d'ethyle" RELATED [NIST Chemistry WebBook:]
synonym: "Dicarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrocarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrokohlensaeure diaethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl pyrocarbonate" RELATED [NIST Chemistry WebBook:]
synonym: "Oxydiformic acid diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Diethyl pyrocarbonate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)OC(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36631

[Term]
id: CHEBI:48002
name: ketene
def: "Carbonyl compounds where the C=O bond is conjugated to an alkylidene group." []
synonym: "ketenes" RELATED [ChEBI:]
synonym: "[*]C([*])=C=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36586

[Term]
id: CHEBI:48003
name: ethenone
def: "A ketene that has formula C2H2O." []
synonym: "Keto-ethylene" RELATED [ChemIDplus:]
synonym: "Ketene" RELATED [ChemIDplus:]
synonym: "Ethylenone" RELATED [NIST Chemistry WebBook:]
synonym: "Carbomethene" RELATED [ChemIDplus:]
synonym: "ethenone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O" RELATED FORMULA [ChemIDplus:]
synonym: "C=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O/c1-2-3/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCGKOQOJPYTBIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48002

[Term]
id: CHEBI:33308
name: carboxylic ester
alt_id: CHEBI:3408
alt_id: CHEBI:23028
alt_id: CHEBI:13204
def: "An ester of a carboxylic acid." []
synonym: "carboxylic acid esters" RELATED [ChEBI:]
synonym: "carboxylic esters" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carboxylic ester" EXACT [KEGG COMPOUND:]
synonym: "carboxylic ester" EXACT [UniProt:]
synonym: "CO2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36586
is_a: CHEBI:35701

[Term]
id: CHEBI:25000
name: lactone
def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." []
synonym: "lactona" RELATED [IUPAC:]
synonym: "Laktone" RELATED [ChEBI:]
synonym: "lactones" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lacton" RELATED [ChEBI:]
synonym: "lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lakton" RELATED [ChEBI:]
synonym: "lactonas" RELATED [IUPAC:]
is_a: CHEBI:33308
is_a: CHEBI:38104
is_a: CHEBI:35701

[Term]
id: CHEBI:23140
name: chlorodienelactone
is_a: CHEBI:25000
is_a: CHEBI:36683

[Term]
id: CHEBI:16211
name: cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide
alt_id: CHEBI:10467
alt_id: CHEBI:23282
alt_id: CHEBI:12794
def: "The 2-chloro derivative of cis-4-carboxymethylenebut-2-en-1,4-olide." []
synonym: "(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "cis-2-Chlorodienelactone" RELATED [KEGG COMPOUND:]
synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38122
relationship: is_conjugate_acid_of CHEBI:57681
is_a: CHEBI:23140

[Term]
id: CHEBI:16773
name: trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide
alt_id: CHEBI:10708
alt_id: CHEBI:27045
alt_id: CHEBI:12861
def: "The trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide." []
synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-Chlorodienelactone" RELATED [KEGG COMPOUND:]
synonym: "trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [ChEBI:]
synonym: "trans-2-chlorodienelactone" RELATED [ChEBI:]
synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38122
relationship: is_conjugate_acid_of CHEBI:57891
is_a: CHEBI:23140

[Term]
id: CHEBI:19296
name: 2,3,5-trichlorodienelactone
is_a: CHEBI:23140

[Term]
id: CHEBI:18946
name: delta-lactone
synonym: "delta-lactona" RELATED [ChEBI:]
synonym: "1,5-lactone" RELATED [ChEBI:]
synonym: "delta-lactonas" RELATED [ChEBI:]
synonym: "delta-lactones" RELATED [ChEBI:]
synonym: "delta-lactone" EXACT [ChEBI:]
synonym: "1,5-lactones" RELATED [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:16545
name: 5-valerolactone
alt_id: CHEBI:2127
alt_id: CHEBI:20632
alt_id: CHEBI:12166
def: "A delta-lactone that has formula C5H8O2." []
synonym: "tetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-Valerolactone" RELATED [KEGG COMPOUND:]
synonym: "5-Valerolactone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZJPLYNZGCXSJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18946

[Term]
id: CHEBI:488
name: 1,2-campholide
def: "A delta-lactone that has formula C10H16O2." []
synonym: "1,2-Campholide" EXACT [KEGG COMPOUND:]
synonym: "1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC1(C)OC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXRMSBLBSHJLGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18946

[Term]
id: CHEBI:50360
name: (-)-1,2-campholide
def: "A 1,2-campholide that has formula C10H16O2." []
synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXRMSBLBSHJLGO-GMSGAONNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:488

[Term]
id: CHEBI:37581
name: gamma-lactone
alt_id: CHEBI:541
alt_id: CHEBI:13194
alt_id: CHEBI:18937
alt_id: CHEBI:22971
def: "A lactone having a five-membered lactone ring." []
synonym: "gamma-lactona" RELATED [ChEBI:]
synonym: "gamma-lactones" RELATED [ChEBI:]
synonym: "gamma-Laktone" RELATED [ChEBI:]
synonym: "gamma-lactonas" RELATED [ChEBI:]
synonym: "1,4-Lactone" RELATED [KEGG COMPOUND:]
synonym: "a 1,4-lactone" RELATED [UniProt:]
synonym: "1,4-lactones" RELATED [ChEBI:]
synonym: "butyrolactones" RELATED [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:36437
name: angelica lactone
synonym: "angelica lactone" EXACT [ChemIDplus:]
synonym: "5-methylfuran-2-one" RELATED [ChemIDplus:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37581

[Term]
id: CHEBI:36433
name: alpha-angelica lactone
def: "An angelica lactone that has formula C5H6O2." []
synonym: "4-hydroxypent-3-enoic acid lactone" RELATED [ChemIDplus:]
synonym: "alpha-angelicalactone" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-pentenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-methyl-beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methyl-2(3H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methylfuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(2)-angelica lactone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Angelicalacton" RELATED [ChEBI:]
synonym: "beta,gamma-angelica lactone" RELATED [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOTQFLOTGBBMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36437
is_a: CHEBI:50523

[Term]
id: CHEBI:36436
name: beta-angelica lactone
def: "An angelica lactone that has formula C5H6O2." []
synonym: "2-penten-4-olide" RELATED [ChemIDplus:]
synonym: "Delta(1)-angelica lactone" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Angelicalacton" RELATED [ChEBI:]
synonym: "beta-angelicalactone" RELATED [ChEBI:]
synonym: "alpha,beta-angelica lactone" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-methyl-alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methyl-2(5H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy-2-pentenoic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxypent-2-enoic acid lactone" RELATED [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36437
is_a: CHEBI:50523

[Term]
id: CHEBI:36443
name: (R)-5-methylfuran-2(5H)-one
def: "A beta-angelica lactone that has formula C5H6O2." []
synonym: "(5R)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36436

[Term]
id: CHEBI:36444
name: (S)-5-methylfuran-2(5H)-one
def: "A beta-angelica lactone that has formula C5H6O2." []
synonym: "(5S)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36436

[Term]
id: CHEBI:38085
name: phthalide
is_a: CHEBI:37581
is_a: CHEBI:38831

[Term]
id: CHEBI:1458
name: (Z)-3-butylidene-7-hydroxyphthalide
def: "A 2-benzofuran consisting of phthalide having a butylidene group at the 3-position." []
synonym: "senkyunolide B" RELATED [ChEBI:]
synonym: "(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxy-3-butylidenephthalide" RELATED [ChEBI:]
synonym: "(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:]
synonym: "3-Butylidene-7-hydroxyphthalide" RELATED [KEGG COMPOUND:]
synonym: "C12H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC\\C=C1/OC(=O)c2c(O)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLFDJKJEYMKLJX-YFHOEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38831

[Term]
id: CHEBI:34914
name: phenolphthalein
is_a: CHEBI:33853

[Term]
id: CHEBI:47617
name: 4,5,6,7-tetrachlorophthalide
is_a: CHEBI:36683

[Term]
id: CHEBI:36439
name: alpha'-angelica lactone
def: "A gamma-lactone that has formula C5H6O2." []
synonym: "dihydro-5-methylenefuran-2(3H)-one" RELATED [ChemIDplus:]
synonym: "gamma-methylene-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C=C1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIFBVNDLLGPEKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:37581

[Term]
id: CHEBI:17803
name: dehydro-D-arabinono-1,4-lactone
alt_id: CHEBI:20925
alt_id: CHEBI:4272
alt_id: CHEBI:12889
def: "A gamma-lactone that has formula C5H6O5." []
synonym: "(5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37581
relationship: is_conjugate_acid_of CHEBI:58277

[Term]
id: CHEBI:53076
name: 4-(ethoxymethylene)-2-phenyloxazol-5-one
def: "A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." []
synonym: "OXA" RELATED [ChEBI:]
synonym: "2-phenyl-4-ethoxymethylene-5-oxazolone" RELATED [ChEBI:]
synonym: "phOx" RELATED [ChEBI:]
synonym: "phenyl Ox" RELATED [ChEBI:]
synonym: "PhOx" RELATED [ChEBI:]
synonym: "oxazolone" RELATED [ChEBI:]
synonym: "4-(ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenyl-oxazolone" RELATED [ChEBI:]
synonym: "4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one" RELATED [ChemIDplus:]
synonym: "C12H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJHPCNCNNSSLPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:37581

[Term]
id: CHEBI:53580
name: 4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one
def: "A 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." []
synonym: "4-(ethoxymethylidene)-2-(furan-2-yl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Furyl ox" RELATED [ChemIDplus:]
synonym: "C10H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBUXYCJTSXXWBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:46812

[Term]
id: CHEBI:53744
name: 2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one
def: "An oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." []
synonym: "NO2-phOx" RELATED [ChEBI:]
synonym: "4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMARVJHNAZOGEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:46812

[Term]
id: CHEBI:58995
name: 4-(ethoxymethylene)-2-styryloxazol-5-one
def: "A 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." []
synonym: "2-Styryl-4-ethoxymethylene-5-oxazolone" RELATED [ChemIDplus:]
synonym: "4-(ethoxymethylene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "styryloxazolone" RELATED [ChEBI:]
synonym: "C14H13NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10?" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHMVMWDNUHCKQY-OEQIPAJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:37581

[Term]
id: CHEBI:61229
name: 2-benzyl-4-hydroxymethylene-5-oxazolone
def: "A 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively." []
synonym: "2-benzyl-4-(hydroxymethylene)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(O)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=APRNUCCTXLELPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812
is_a: CHEBI:37581
relationship: is_conjugate_acid_of CHEBI:61228

[Term]
id: CHEBI:22950
name: butan-4-olide
def: "Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid." []
synonym: "butan-4-olides" RELATED [ChEBI:]
synonym: "butanolide" RELATED [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:47016

[Term]
id: CHEBI:42639
name: gamma-butyrolactone
alt_id: CHEBI:18871
alt_id: CHEBI:42636
def: "A butan-4-olide that has formula C4H6O2." []
synonym: "Butyrolactone" RELATED [UM-BBD:]
synonym: "4-Butyrolactone" RELATED [UM-BBD:]
synonym: "dihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Butanolide" RELATED [UM-BBD:]
synonym: "4-Hydroxybutyric acid lactone" RELATED [UM-BBD:]
synonym: "gamma-hydroxybutyrolactone" RELATED [NIST Chemistry WebBook:]
synonym: "4-Deoxytetronic acid" RELATED [UM-BBD:]
synonym: "dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-butanolide" RELATED [UM-BBD:]
synonym: "gamma-hydroxybutyric acid lactone" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-butanolactone" RELATED [NIST Chemistry WebBook:]
synonym: "GAMMA-BUTYROLACTONE" EXACT [PDBeChem:]
synonym: "C4H6O2" RELATED FORMULA [UM-BBD:]
synonym: "O=C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950

[Term]
id: CHEBI:37394
name: podorhizol
def: "A benzodioxole that has formula C22H24O8." []
synonym: "(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H24O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNWCWBJEKCTIML-PNHOKKKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38298

[Term]
id: CHEBI:27901
name: podorhizol beta-D-glucoside
alt_id: CHEBI:26166
alt_id: CHEBI:8282
def: "A beta-D-glucoside that has formula C28H34O13." []
synonym: "(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxotetrahydrofuran-3-yl](3,4,5-trimethoxyphenyl)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Podorhizol beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C28H34O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IETDTZKBVWFSKR-XYEVPOBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17289
name: homoserine lactone
alt_id: CHEBI:1017
alt_id: CHEBI:19468
alt_id: CHEBI:30656
alt_id: CHEBI:11522
def: "A butan-4-olide having an amino substituent at the 2-position." []
synonym: "HSLs" RELATED [ChEBI:]
synonym: "alpha-amino-gamma-butyrolactone" RELATED [ChEBI:]
synonym: "HSL" RELATED [ChEBI:]
synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminobutan-4-olide" RELATED [KEGG COMPOUND:]
synonym: "Hsl" RELATED [IUPAC:]
synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58093
is_a: CHEBI:22950

[Term]
id: CHEBI:30657
name: D-homoserine lactone
def: "The D-enantiomer of homoserine lactone." []
synonym: "D-homoserine lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17289

[Term]
id: CHEBI:30655
name: L-homoserine lactone
def: "The L-enantiomer of homoserine lactone." []
synonym: "L-homoserine lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17289
relationship: is_conjugate_base_of CHEBI:58633

[Term]
id: CHEBI:27908
name: 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one
alt_id: CHEBI:1745
alt_id: CHEBI:20268
is_a: CHEBI:22950

[Term]
id: CHEBI:39460
name: xi,xi-pilocarpine
def: "A butan-4-olide that has formula C11H16N2O2." []
synonym: "3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCC1C(COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:22950

[Term]
id: CHEBI:39459
name: isopilocarpine
synonym: "rel-(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39460

[Term]
id: CHEBI:39458
name: (+)-isopilocarpine
def: "An isopilocarpine that has formula C11H16N2O2." []
synonym: "beta-pilocarpine" RELATED [ChemIDplus:]
synonym: "3-isopilocarpine" RELATED [ChemIDplus:]
synonym: "(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-isopilocarpine" EXACT [ChemIDplus:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39459

[Term]
id: CHEBI:39461
name: (-)-isopilocarpine
def: "An isopilocarpine that has formula C11H16N2O2." []
synonym: "(3S,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39459

[Term]
id: CHEBI:39462
name: pilocarpine
synonym: "rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39460

[Term]
id: CHEBI:8207
name: (+)-pilocarpine
def: "A pilocarpine that has formula C11H16N2O2." []
synonym: "(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone" RELATED [ChemIDplus:]
synonym: "(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-pilocarpine" EXACT [NIST Chemistry WebBook:]
synonym: "(3S-cis)-3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "Pilocarpine" RELATED [KEGG COMPOUND:]
synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39462

[Term]
id: CHEBI:39464
name: (-)-pilocarpine
def: "A pilocarpine that has formula C11H16N2O2." []
synonym: "(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-PSASIEDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39462

[Term]
id: CHEBI:48569
name: gamma-valerolactone
def: "A butan-4-olide that has formula C5H8O2." []
synonym: "dihydro-5-methyl-2(3H)-furanone," RELATED [NIST Chemistry WebBook:]
synonym: "gamma-Pentalactone" RELATED [ChemIDplus:]
synonym: "4-Hydroxypentanoic acid lactone" RELATED [ChemIDplus:]
synonym: "gamma-Pentanolactone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methyl-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:]
synonym: "4-Pentanolide" RELATED [ChemIDplus:]
synonym: "4-Methyl-4-hydroxybutanoic acid lactone" RELATED [ChemIDplus:]
synonym: "4-Valerolactone" RELATED [ChemIDplus:]
synonym: "4-Hydroxyvaleric acid lactone" RELATED [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950

[Term]
id: CHEBI:48570
name: (R)-gamma-valerolactone
def: "A gamma-valerolactone that has formula C5H8O2." []
synonym: "(+)-(R)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(+)-(R)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:]
synonym: "(+)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(R)-(+)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(5R)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48569

[Term]
id: CHEBI:48571
name: (S)-gamma-valerolactone
def: "A gamma-valerolactone that has formula C5H8O2." []
synonym: "(-)-(S)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(S)-(-)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(-)-gamma-valerolactone" RELATED [ChEBI:]
synonym: "(-)-(S)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:]
synonym: "(5S)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48569

[Term]
id: CHEBI:58985
name: bihapten 1
def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position." []
synonym: "5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCQGHHJJUEPFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:33566

[Term]
id: CHEBI:168774
name: bihapten 1 dimethyl ether
def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position." []
synonym: "Lactone 8" RELATED [ChEBI:]
synonym: "5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O4/c1-17-16-19(26-22(17)23)14-10-8-6-4-5-7-9-12-18-13-11-15-20(24-2)21(18)25-3/h11,13,15,19H,1,4-10,12,14,16H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKFJRRMYWGERCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:51681

[Term]
id: CHEBI:104120
name: alpha-methylene gamma-butyrolactone
def: "A butan-4-olide having a methylene group at the 3-position." []
synonym: "alpha-methylene gamma-butyrolactone" EXACT [ChEBI:]
synonym: "Dihydro-3-methylene-2(3H)-furanone" RELATED [ChemIDplus:]
synonym: "alpha-Methylene butyrolactone" RELATED [ChemIDplus:]
synonym: "Tulipalin A" RELATED [NIST Chemistry WebBook:]
synonym: "3-Methylenedihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C=C1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSLDEZOOOSBFGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950

[Term]
id: CHEBI:103989
name: 5,5-dimethyl-3-methylenedihydrofuran-2-one
def: "A butan-4-olide having a methylene group at the 3-position and two methyl substituents at the 5-position." []
synonym: "5,5-dimethyl-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydro-5,5-dimethyl-3-methylene-(3H)-furan-2-one" RELATED [ChEBI:]
synonym: "gamma,gamma-dimethyl-alpha-methylene-gamma-butyrolactone" RELATED [ChEBI:]
synonym: "C7H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(=C)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYSDNLZCJQMZCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950

[Term]
id: CHEBI:59142
name: 3-chloromethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(chloromethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(chloromethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C7H11ClO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCl)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLVKYJOAQOPROP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:36683

[Term]
id: CHEBI:59144
name: 3-bromomethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(bromomethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:]
synonym: "3-(bromomethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11BrO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CBr)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUROMRVYVGXTOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:37141

[Term]
id: CHEBI:59145
name: 3-mesyloxymethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydro-5,5-dimethyl-3-[[(methylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl methanesulfonate" RELATED [ChEBI:]
synonym: "3-[(mesyloxy)methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "C8H14O5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(C)(=O)=O)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JISQVVRQGZOKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:25223

[Term]
id: CHEBI:59151
name: 3-thiocyanatomethyl-5,5-dimethylbutyrolactone
def: "A butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "5,5-dimethyl-3-(thiocyanatomethyl)dihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CSC#N)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2S/c1-8(2)3-6(4-12-5-9)7(10)11-8/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRZWOCZJEJQMDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:26955

[Term]
id: CHEBI:61531
name: 3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(2-chloroethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-chloroethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:]
synonym: "3-(chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "3-(2-chloroethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "C8H13ClO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCCl)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13ClO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHQZJHFNOJSMBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:22950

[Term]
id: CHEBI:61542
name: 3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone
def: "A butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(3-bromopropyl)-5,5-dimethyldihydro-2(3H)-furanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-bromopropyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "C9H15BrO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCCBr)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15BrO2/c1-9(2)6-7(4-3-5-10)8(11)12-9/h7H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JODBVEWLOHFHLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:22950

[Term]
id: CHEBI:61539
name: 3-(2-bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a 2-bromoethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:]
synonym: "3-(2-bromoethyl)dihydro-5,5-dimethyl-2(3H)-furanone" RELATED [ChEBI:]
synonym: "3-(2-bromoethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "3-(2-bromoethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13BrO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCBr)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13BrO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNAISORFCPZIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:22950

[Term]
id: CHEBI:61541
name: 3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone
def: "A butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-[(1-mesyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O5S" RELATED FORMULA [ChEBI:]
synonym: "CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDYOCZNEUHOZBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:25223

[Term]
id: CHEBI:61550
name: 5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone
def: "A butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position." []
synonym: "3-(1-thiocyanatoethyl)-5,5-dimethylbutyrolactone" RELATED [ChEBI:]
synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,5-dimethyl-3-(1-thiocyanatoethyl)butyrolactone" RELATED [ChEBI:]
synonym: "C9H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(SC#N)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2S/c1-6(13-5-10)7-4-9(2,3)12-8(7)11/h6-7H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLQQCKVDIVJXFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22950
is_a: CHEBI:26955

[Term]
id: CHEBI:50523
name: butenolide
alt_id: CHEBI:38121
alt_id: CHEBI:22960
synonym: "butenolides" RELATED [ChEBI:]
synonym: "2-furanone" RELATED [ChEBI:]
synonym: "furan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:24129

[Term]
id: CHEBI:28906
name: protoanemonin
alt_id: CHEBI:20447
alt_id: CHEBI:8585
def: "A butenolide that has formula C5H4O2." []
synonym: "5-methylenefuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylene-2(5H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "Protoanemonin" EXACT [KEGG COMPOUND:]
synonym: "cis-4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:]
synonym: "4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:]
synonym: "C5H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNYZJZKPGHQTJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:11972
name: 4-carboxymethylenebut-2-en-4-olide
def: "A butenolide having a carboxymethylene group at the 4-position." []
synonym: "(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxymethylenebut-2-en-4-olide" EXACT [UniProt:]
synonym: "C6H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(O)=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523
relationship: is_conjugate_acid_of CHEBI:57263

[Term]
id: CHEBI:18371
name: cis-4-carboxymethylenebut-2-en-4-olide
alt_id: CHEBI:23299
alt_id: CHEBI:10478
def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." []
synonym: "(5-oxo-2(5H)-furanylidene)acetic acid" RELATED [ChemIDplus:]
synonym: "(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxymethylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:]
synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11972

[Term]
id: CHEBI:38107
name: trans-4-carboxymethylenebut-2-en-4-olide
alt_id: CHEBI:27058
alt_id: CHEBI:32358
def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." []
synonym: "(2Z)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:]
synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C=C/1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11972

[Term]
id: CHEBI:38122
name: 2-chloro-4-carboxymethylenebut-2-en-1,4-olide
def: "A butenolide that has formula C6H3ClO4." []
synonym: "(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:19374
name: 2-chloro-4-carboxy(chloro)methylenebut-2-en-4-olide
is_a: CHEBI:50523

[Term]
id: CHEBI:38118
name: but-2-en-4-olide
def: "A butenolide that has formula C4H4O2." []
synonym: "butenolide" RELATED [ChemIDplus:]
synonym: "2-butenolide" RELATED [ChemIDplus:]
synonym: "2-oxo-2,5-dihydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "2-buten-4-olide" RELATED [ChemIDplus:]
synonym: "4-hydroxy-2-butenoic acid lactone" RELATED [NIST Chemistry WebBook:]
synonym: "furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(5H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-hydroxycrotonic acid lactone" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1OCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:38120
name: but-3-en-4-olide
def: "A butenolide that has formula C4H4O2." []
synonym: "furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(3H)-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "2-oxo-2,3-dihydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "2-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy-3-butenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHDGNLCLDBVESU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:22669
name: aspulvinone
synonym: "aspulvinones" RELATED [ChEBI:]
is_a: CHEBI:50523

[Term]
id: CHEBI:17704
name: aspulvinone E
alt_id: CHEBI:22666
alt_id: CHEBI:13863
alt_id: CHEBI:2891
def: "An aspulvinone that has formula C17H12O5." []
synonym: "4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aspulvinone E" EXACT [KEGG COMPOUND:]
synonym: "C17H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58240
is_a: CHEBI:22669

[Term]
id: CHEBI:28430
name: aspulvinone G
alt_id: CHEBI:2892
alt_id: CHEBI:22667
is_a: CHEBI:22669

[Term]
id: CHEBI:17099
name: aspulvinone H
alt_id: CHEBI:2893
alt_id: CHEBI:22668
alt_id: CHEBI:13864
def: "An aspulvinone that has formula C27H28O5." []
synonym: "4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aspulvinone H" EXACT [KEGG COMPOUND:]
synonym: "C27H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58013
is_a: CHEBI:22669

[Term]
id: CHEBI:8887
name: rofecoxib
synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceoxx" RELATED [ChemIDplus:]
synonym: "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone" RELATED [ChemIDplus:]
synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone" RELATED [ChemIDplus:]
synonym: "Rofecoxib" EXACT [KEGG COMPOUND:]
synonym: "Vioxx" RELATED [ChemIDplus:]
synonym: "CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZJQGNCSTQAWON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850
is_a: CHEBI:50523

[Term]
id: CHEBI:47186
name: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one
is_a: CHEBI:50523
is_a: CHEBI:36683
is_a: CHEBI:25477

[Term]
id: CHEBI:26766
name: steroid lactone
synonym: "steroid lactones" RELATED [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:35341

[Term]
id: CHEBI:22934
name: bufanolide
def: "A steroid lactone that has formula C24H38O2." []
synonym: "bufanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-YQMMVUDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508
is_a: CHEBI:26766

[Term]
id: CHEBI:20661
name: 5beta-bufanolide
def: "A bufanolide that has formula C24H38O2." []
synonym: "5beta-bufanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-XBRYSSHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22934

[Term]
id: CHEBI:35540
name: 5alpha-bufanolide
def: "A bufanolide that has formula C24H38O2." []
synonym: "5alpha-bufanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-SIEHIEJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22934

[Term]
id: CHEBI:37417
name: scillirosidin
def: "A steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position." []
synonym: "6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H34O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOJXCEWHLPYBAF-KDVWZPTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766

[Term]
id: CHEBI:28332
name: scilliroside
alt_id: CHEBI:26609
alt_id: CHEBI:9052
def: "A beta-D-glucoside that has formula C32H44O12." []
synonym: "6beta-acetoxy-3beta-(beta-D-glucopyranosyloxy)-8alpha,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scillirosidin 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Scilliroside" EXACT [KEGG COMPOUND:]
synonym: "C32H44O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21C)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAXLKOUOBYJMHS-QNBHOGDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:38248
name: scillarenin
def: "A 14beta-hydroxy steroid that has formula C24H32O4." []
synonym: "beta-Scillarenin" RELATED [ChemIDplus:]
synonym: "Cardiogenin" RELATED [ChemIDplus:]
synonym: "3beta,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scillarenin A" RELATED [ChemIDplus:]
synonym: "C24H32O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVUOVMIMOCJILI-KFZANIOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36862

[Term]
id: CHEBI:27831
name: scillaren A
alt_id: CHEBI:26608
alt_id: CHEBI:9051
def: "A O-glycosylglycoside that has formula C36H52O13." []
synonym: "Glucoproscillaridin A" RELATED [ChEBI:]
synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide" RELATED [ChEBI:]
synonym: "Transvaalin" RELATED [ChemIDplus:]
synonym: "Scillaren A" EXACT [KEGG COMPOUND:]
synonym: "Scillarenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C36H52O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXJOCELNFPGKIV-ARHXXGKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:517248
name: bufalin
def: "A bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions." []
synonym: "3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide" RELATED [ChemIDplus:]
synonym: "3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide" RELATED [LIPID MAPS:]
synonym: "3,14-Dihydroxy-bufa-20,22-dienolide" RELATED [ChemIDplus:]
synonym: "(3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEEBRPGZBVVINN-BMPKRDENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:36862

[Term]
id: CHEBI:35543
name: cardanolide
def: "A steroid lactone that has formula C23H36O2." []
synonym: "cardanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-OCYOQFCJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508
is_a: CHEBI:26766

[Term]
id: CHEBI:35541
name: 5alpha-cardanolide
def: "A cardanolide that has formula C23H36O2." []
synonym: "5alpha-cardanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-FEUTXHOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35543

[Term]
id: CHEBI:35542
name: 5beta-cardanolide
def: "A cardanolide that has formula C23H36O2." []
synonym: "5beta-cardanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-KPSWSRIPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35543

[Term]
id: CHEBI:37665
name: sarmentogenin
def: "A 11alpha-hydroxy steroid that has formula C23H34O5." []
synonym: "11-alpha-Hydroxydigitoxigenin" RELATED [ChemIDplus:]
synonym: "3beta,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTQXLIFPKAKNFP-SBWCPZHBSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:19129
is_a: CHEBI:36862

[Term]
id: CHEBI:27481
name: rhodexin A
alt_id: CHEBI:8831
alt_id: CHEBI:26549
def: "An alpha-L-rhamnoside that has formula C29H44O9." []
synonym: "Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:]
synonym: "Sarmentogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "Rhodexin A" EXACT [KEGG COMPOUND:]
synonym: "C29H44O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSPSSDCJLOQASC-FXRXPBCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:42098
name: digoxigenin
alt_id: CHEBI:42096
alt_id: CHEBI:38020
def: "A 12beta-hydroxy steroid that has formula C23H34O5." []
synonym: "3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHIBSTMRCDJXLN-KCZCNTNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36847
is_a: CHEBI:36836
is_a: CHEBI:36862
relationship: has_parent_hydride CHEBI:35542

[Term]
id: CHEBI:42219
name: digitoxigenin
alt_id: CHEBI:42214
alt_id: CHEBI:38073
def: "A 5beta-cardenolide having hydroxy substituents at the 3beta- and 14beta-positions." []
synonym: "3beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thevetigenin" RELATED [ChemIDplus:]
synonym: "Cerberigenin" RELATED [ChemIDplus:]
synonym: "Echujetin" RELATED [ChemIDplus:]
synonym: "Evonogenin" RELATED [ChemIDplus:]
synonym: "C23H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZTUSOXSLKTKJQ-CESUGQOBSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36862

[Term]
id: CHEBI:521226
name: digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside]
def: "A cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position." []
synonym: "digitoxigenin 3-O-[beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranoside]" RELATED [ChEBI:]
synonym: "(3beta,5beta)-3-{[6-deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-L-mannopyranosyl]oxy}-14-hydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H56O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBCSKUSUYQVKDB-DDNYXVGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:28544
name: digitoxin
alt_id: CHEBI:4549
alt_id: CHEBI:23728
def: "A cardenolide glycoside that has formula C41H64O13." []
synonym: "Crystodigin (TN)" RELATED [KEGG DRUG:]
synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Digitoxoside" RELATED [ChemIDplus:]
synonym: "Digitoxin" EXACT [KEGG COMPOUND:]
synonym: "C41H64O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:53773
name: 3'''-O-acetyldigitoxin
def: "A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end." []
synonym: "3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyldigitoxin" RELATED INN [KEGG DRUG:]
synonym: "Acetylgitoxin" RELATED [KEGG GLYCAN:]
synonym: "Acetyldiginatin" RELATED [KEGG GLYCAN:]
synonym: "Digitoxin 3'''-acetate" RELATED [ChemIDplus:]
synonym: "acetyldigitoxinum" RELATED INN [ChemIDplus:]
synonym: "alpha-Monoacetyldigitoxin" RELATED [ChemIDplus:]
synonym: "acetildigitoxina" RELATED INN [ChemIDplus:]
synonym: "Acetylgitaloxin" RELATED [KEGG GLYCAN:]
synonym: "Desglucolanatoside A" RELATED [ChemIDplus:]
synonym: "Acetyl-digitoxin-alpha" RELATED [ChemIDplus:]
synonym: "alpha-Acetyldigitoxin" RELATED [ChemIDplus:]
synonym: "C43H66O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMZBILYSWLILX-UMDUKNJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:7522
name: neriifolin
def: "A cardenolide glycoside that has formula C30H46O8." []
synonym: "Digitoxigenin 3-(alpha-L-thevetoside)" RELATED [KEGG COMPOUND:]
synonym: "3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neriifolin" EXACT [KEGG COMPOUND:]
synonym: "C30H46O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPUNMTHWNSJUOG-BAOINKAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:27511
name: thevetin B
alt_id: CHEBI:3554
alt_id: CHEBI:23076
def: "A gentiobiosylthevetoside that has formula C42H66O18." []
synonym: "3beta-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thevetin B" EXACT [KEGG COMPOUND:]
synonym: "C42H66O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZVMBXDQUQRICT-RCGIHWJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24216

[Term]
id: CHEBI:38092
name: cardenolide glycoside
alt_id: CHEBI:23035
alt_id: CHEBI:38082
alt_id: CHEBI:38080
def: "Any 3beta-glycosylated cardenolide." []
synonym: "5beta-cardenolide glycoside" RELATED [ChEBI:]
synonym: "5alpha-cardenolide glycoside" RELATED [ChEBI:]
is_a: CHEBI:35543
is_a: CHEBI:24400
relationship: has_parent_hydride CHEBI:35542

[Term]
id: CHEBI:4551
name: digoxin
alt_id: CHEBI:569365
alt_id: CHEBI:616935
alt_id: CHEBI:41856
def: "Digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small." []
synonym: "digoxin" RELATED INN [ChemIDplus:]
synonym: "(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "12beta-hydroxydigitoxin" RELATED [ChemIDplus:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092
is_a: CHEBI:60583

[Term]
id: CHEBI:472805
name: ouabain
alt_id: CHEBI:7805
alt_id: CHEBI:44461
def: "A multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+(/K)+)-ATPase (sodium pump)." []
synonym: "Ouabain" EXACT [KEGG COMPOUND:]
synonym: "Ouabagenin-L-rhamnosid" RELATED [ChemIDplus:]
synonym: "G-Strophanthin" RELATED [KEGG COMPOUND:]
synonym: "Strodival" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ouabagenin L-Rhamnoside" RELATED [DrugBank:]
synonym: "Oubain" RELATED [ChemIDplus:]
synonym: "Ouabaine" RELATED [ChemIDplus:]
synonym: "Ouabain anhydrous" RELATED [ChemIDplus:]
synonym: "C29H44O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092
is_a: CHEBI:26764
is_a: CHEBI:27848
is_a: CHEBI:36862
is_a: CHEBI:38195
is_a: CHEBI:36836
is_a: CHEBI:35343
is_a: CHEBI:19129

[Term]
id: CHEBI:59030
name: oleandrin
def: "A cardenolide glycoside containing a 17beta-hydroxy group with 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyloxy as the sugar component at the 3beta-position." []
synonym: "3beta-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide" RELATED [IUPAC:]
synonym: "Folinerin" RELATED [ChemIDplus:]
synonym: "Neriolin" RELATED [ChemIDplus:]
synonym: "Neriostene" RELATED [ChemIDplus:]
synonym: "Foliandrin" RELATED [ChemIDplus:]
synonym: "C30H46O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBZZSZQZDODUAA-APJQWBIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092
is_a: CHEBI:35343

[Term]
id: CHEBI:31468
name: deslanoside
alt_id: CHEBI:565356
def: "A cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group." []
synonym: "(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide" RELATED [ChEBI:]
synonym: "deslanosido" RELATED INN [ChemIDplus:]
synonym: "desacetyllanatoside C" RELATED [ChemIDplus:]
synonym: "deslanosidum" RELATED INN [ChemIDplus:]
synonym: "deslanoside" RELATED INN [ChemIDplus:]
synonym: "3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide" RELATED [ChEBI:]
synonym: "glucodigoxin" RELATED [ChEBI:]
synonym: "3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "deacetyllanatoside C" RELATED [ChemIDplus:]
synonym: "C47H74O19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBATZBGFDSVCJD-LALPQLPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36862
is_a: CHEBI:36847
is_a: CHEBI:38092

[Term]
id: CHEBI:28503
name: gitoxin
alt_id: CHEBI:24251
alt_id: CHEBI:5365
def: "A cardenolide glycoside that has formula C41H64O14." []
synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gitoxigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:]
synonym: "Gitoxin" EXACT [KEGG COMPOUND:]
synonym: "C41H64O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKRDZKPBAOKJBT-CNPIRKNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:28143
name: digitalin
alt_id: CHEBI:4546
alt_id: CHEBI:23725
synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucostrospeside" RELATED [ChemIDplus:]
synonym: "Digitalin" EXACT [KEGG COMPOUND:]
synonym: "Gitoxigenin 3-O-glucosyldigitaloside" RELATED [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKNOLMVLQUPVMU-YMMLYESFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:27614
name: diginatin
alt_id: CHEBI:4545
alt_id: CHEBI:23724
def: "A cardenolide glycoside that has formula C41H64O15." []
synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diginatin" EXACT [KEGG COMPOUND:]
synonym: "Diginatigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:]
synonym: "C41H64O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AASCKLXRKILUGL-KDVLELMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38092

[Term]
id: CHEBI:38095
name: diginatigenin
def: "A 12beta-hydroxy steroid that has formula C23H34O6." []
synonym: "3beta,12beta,14,16beta-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DICIZKAHXOVVHI-BOYBCVSISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36847
is_a: CHEBI:36862
is_a: CHEBI:17354

[Term]
id: CHEBI:38105
name: gitoxigenin
def: "A 16beta-hydroxy steroid that has formula C23H34O5." []
synonym: "3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "16beta-Hydroxydigitoxigenin" RELATED [ChemIDplus:]
synonym: "C23H34O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVAMXWLZJKTXFW-VQMOFDJESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36862
is_a: CHEBI:17354

[Term]
id: CHEBI:38243
name: bipindogenin
def: "A 5beta-cardanolide that has formula C23H34O6." []
synonym: "3beta,5,11alpha,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHMGMLUGGZMHCB-YOZMPFPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:38195
is_a: CHEBI:19129
is_a: CHEBI:36862

[Term]
id: CHEBI:27799
name: lokundjoside
alt_id: CHEBI:25070
alt_id: CHEBI:6515
def: "An alpha-L-rhamnoside that has formula C29H44O10." []
synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cuspidoside" RELATED [ChemIDplus:]
synonym: "Locundioside" RELATED [ChemIDplus:]
synonym: "Bipindogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "Lokundjoside" EXACT [KEGG COMPOUND:]
synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRORFDCUNLGVJF-WGLBOFLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:38405
name: antiogenin
def: "A 12beta-hydroxy steroid that has formula C23H34O6." []
synonym: "3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULRMPWVHLRZNOY-CFVFHYIWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:38195
is_a: CHEBI:36847
is_a: CHEBI:36862

[Term]
id: CHEBI:28373
name: antioside
alt_id: CHEBI:2763
alt_id: CHEBI:22585
def: "An alpha-L-rhamnoside that has formula C29H44O10." []
synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antiogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "Antioside" EXACT [KEGG COMPOUND:]
synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRDSLDHRGHMDAC-KDCJLTIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:59029
name: cardanolide glycoside
def: "Any 3beta-glycosylated cardanolide." []
synonym: "cardanolide glycosides" RELATED [ChEBI:]
is_a: CHEBI:35543
is_a: CHEBI:24400

[Term]
id: CHEBI:282234
name: dihydrodigitoxin
def: "The 20,22-dihydro derivative of digitoxin." []
synonym: "(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycardanolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "20,22-Dihydrodigitoxin" RELATED [ChemIDplus:]
synonym: "C41H66O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWCGMGNIMDOEGK-XWQQVMAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59029
is_a: CHEBI:36862
is_a: CHEBI:36836

[Term]
id: CHEBI:47837
name: calcitriol 26,23-lactone
def: "A steroid lactone that has formula C27H40O5." []
synonym: "1alpha,25-dihydroxyvitamin D3 26,23-lactone" RELATED [ChEBI:]
synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one" RELATED [IUPAC:]
synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trieno-26,23-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alpha,25-dihydroxycholecalciferol 26,23-lactone" RELATED [ChEBI:]
synonym: "C27H40O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21?,22-,23+,24+,26-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMYIVSWWSRCZFA-DKRDSXHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766

[Term]
id: CHEBI:2364
name: abrusoside A
def: "A steroid lactone that has formula C36H54O10." []
synonym: "(22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Abrusoside A" EXACT [KEGG COMPOUND:]
synonym: "C36H54O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJHYXUPCGHKJOO-AYOTXDKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26766

[Term]
id: CHEBI:17075
name: 6-hydroxyhexano-6-lactone
alt_id: CHEBI:12216
alt_id: CHEBI:2190
alt_id: CHEBI:20726
def: "A lactone that has formula C6H10O3." []
synonym: "7-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxyhexan-6-olide" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXIBGWAZMBWMLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
relationship: has_parent_hydride CHEBI:49106

[Term]
id: CHEBI:37421
name: carbohydrate lactone
synonym: "carbohydrate lactones" RELATED [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:63299

[Term]
id: CHEBI:22302
name: aldonolactone
synonym: "aldonolactones" RELATED [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:22598
name: arabinonolactone
synonym: "arabinonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37422
name: arabinono-1,4-lactone
is_a: CHEBI:22598

[Term]
id: CHEBI:24117
name: fuconolactone
synonym: "fuconolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:24150
name: galactonolactone
synonym: "galactonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:24267
name: gluconolactone
synonym: "gluconolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:26545
name: rhamnonolactone
synonym: "rhamnonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:27347
name: xylonolactone
synonym: "xylonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37432
name: mannonolactone
synonym: "mannonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:25167
name: mannosaminolactone
synonym: "mannosaminolactones" RELATED [ChEBI:]
is_a: CHEBI:37432

[Term]
id: CHEBI:17970
name: N-acyl-D-mannosaminolactone
alt_id: CHEBI:21643
alt_id: CHEBI:7231
alt_id: CHEBI:12481
synonym: "C7H10NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25167

[Term]
id: CHEBI:37433
name: gulonolactone
synonym: "gulonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37434
name: ribonolactone
synonym: "ribonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:57246
name: deoxygluconolactone
def: "An aldonolactone derived from glucose with one or more of the hydroxy groups replaced by hydrogen." []
synonym: "deoxygluconolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:57245
name: 2-deoxy-D-glucono-1,5-lactone
def: "A deoxygluconolactone with the hydroxy group at position 2 replaced by hydrogen." []
synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBXNZGWNBVNDSO-KODRXGBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57246

[Term]
id: CHEBI:57247
name: 6-deoxy-D-glucono-1,5-lactone
def: "A deoxygluconolactone with the hydroxy group at position 6 replaced by hydrogen." []
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVAHHEYPLKVJSO-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57246

[Term]
id: CHEBI:57250
name: deoxygalactonolactone
def: "An aldonolactone derived from galactose with one or more of the hydroxy groups replaced by hydrogen." []
synonym: "deoxygalactonolactones" RELATED [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:57249
name: 6-deoxy-D-galactono-1,5-lactone
def: "A deoxygalactonolactone with the hydroxy group at position 6 replaced by hydrogen." []
synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:]
synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVAHHEYPLKVJSO-MGCNEYSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:57250

[Term]
id: CHEBI:58751
name: 2-deoxy-L-arabinono-1,4-lactone
def: "An L-arabinono-1,4-lactone with the 2-hydroxy group replced by hydrogen." []
synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:]
synonym: "C5H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(=O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIXDEYPPAGPYDP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37426
name: aldarolactone
synonym: "aldarolactones" RELATED [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:37427
name: ketoaldonolactone
synonym: "ketoaldonolactones" RELATED [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:28745
name: L-xylo-hex-3-ulonolactone
alt_id: CHEBI:13068
alt_id: CHEBI:21419
alt_id: CHEBI:6337
def: "A ketoaldonolactone that has formula C6H8O6." []
synonym: "L-xylo-hex-3-ulono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylo-Hexulonolactone" RELATED [KEGG COMPOUND:]
synonym: "L-xylo-Hex-3-ulono-1,4-lactone" RELATED [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJBQWWHYTVYMLO-MDZRLIFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37427

[Term]
id: CHEBI:37431
name: uronolactone
synonym: "uronolactones" RELATED [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:24301
name: glucuronolactone
synonym: "glucuronolactones" RELATED [ChEBI:]
is_a: CHEBI:37431

[Term]
id: CHEBI:37423
name: galacturonolactone
synonym: "galacturonolactones" RELATED [ChEBI:]
is_a: CHEBI:37431

[Term]
id: CHEBI:37668
name: terpene lactone
synonym: "terpene lactones" RELATED [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:26873

[Term]
id: CHEBI:37667
name: sesquiterpene lactone
def: "Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a gamma-lactone ring." []
synonym: "sesquiterpene lactones" RELATED [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:37668

[Term]
id: CHEBI:2439
name: acroptilin
def: "An azulenofuran that has formula C19H23ClO7." []
synonym: "(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acroptilin" EXACT [KEGG COMPOUND:]
synonym: "Chlorohyssopifolin C" RELATED [KEGG COMPOUND:]
synonym: "C19H23ClO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFRUYYQMUJRBAN-LKUPFZQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667
is_a: CHEBI:39433

[Term]
id: CHEBI:2425
name: achillin
def: "An azulenofuran that has formula C15H18O3." []
synonym: "Achillin" EXACT [KEGG COMPOUND:]
synonym: "(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJPSSVHNEGMBDQ-OAACRXHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39433
is_a: CHEBI:37667

[Term]
id: CHEBI:2540
name: alantolactone
def: "A naphthofuran that has formula C15H20O2." []
synonym: "Alantolactone" EXACT [KEGG COMPOUND:]
synonym: "(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXOYOCNNSUAQNS-AGNJHWRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667
is_a: CHEBI:39270

[Term]
id: CHEBI:2620
name: amaralin
def: "An azulenofuran that has formula C15H20O4." []
synonym: "(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amaralin" EXACT [KEGG COMPOUND:]
synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPNBRTWIMIGGMT-MIPSWGQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667
is_a: CHEBI:39433

[Term]
id: CHEBI:223316
name: (+)-artemisinin
def: "A sesquiterpenoid lactone which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." []
synonym: "(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Artemisininum" RELATED [ChemIDplus:]
synonym: "Artemisinine" RELATED [ChemIDplus:]
synonym: "Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one" RELATED [ChemIDplus:]
synonym: "1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one" RELATED [ChEMBL:]
synonym: "Artemisinin" RELATED INN [ChemIDplus:]
synonym: "Arteannuin" RELATED [ChemIDplus:]
synonym: "Artemisinina" RELATED [ChemIDplus:]
synonym: "Qing Hau Sau" RELATED [KEGG DRUG:]
synonym: "Qinghaosu" RELATED [ChemIDplus:]
synonym: "C15H22O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)C(=O)O[C@]1([H])O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLUAFEHZUWYNDE-NNWCWBAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:7939
name: parthenolide
def: "A sesquiterpene lactone and active principle of feverfew." []
synonym: "(-)-Parthenolide" RELATED [ChemIDplus:]
synonym: "(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "Parthenolide" EXACT [KEGG COMPOUND:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC\\C(C)=C\\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTEXNACQROZXEV-PVLRGYAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:9776
name: tulipinolide
def: "A germacranolide sesqiterpene lactone, based on a 2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl skeleton." []
synonym: "(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tulipinolide" EXACT [KEGG COMPOUND:]
synonym: "epitulipinolide" RELATED [ChemIDplus:]
synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H]1C\\C(C)=C\\CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPNVKIZABMRHNR-DUUXJKDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:3900
name: costunolide
alt_id: CHEBI:545296
def: "A sesquiterpene lactone whose 10-membered carbocyclic skeleton places it in the germacranolide group." []
synonym: "Costunolid" RELATED [ChemIDplus:]
synonym: "Costus lactone" RELATED [ChemIDplus:]
synonym: "(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone" RELATED [ChemIDplus:]
synonym: "(+)-Costunolide" RELATED [ChEBI:]
synonym: "(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-costunolide" RELATED [UniProt:]
synonym: "Costunlide" RELATED [ChemIDplus:]
synonym: "Costunolide" EXACT [KEGG COMPOUND:]
synonym: "(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one" RELATED [ChEBI:]
synonym: "(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRYLQFBHBWLLLL-AHNJNIBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:6390
name: laurenobiolide
def: "A sesquiterpene lactone of the germacranolide group." []
synonym: "[(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Laurenobiolide" EXACT [KEGG COMPOUND:]
synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H]1\\C=C(C)\\CC\\C=C(C)\\CC2OC(=O)C(=C)C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORJVLIMAQARNOU-LXNAOKSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:55349
name: deacetyllaurenobiolide
def: "A sesquiterpene lactone of the germacranolide group, derived from laurenobiolide by deacetylation." []
synonym: "deacetyl laurenobiolide" RELATED [ChEBI:]
synonym: "(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C\\[C@H](O)C2C(C1)OC(=O)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRDLPOYYWWRSPZ-MCHJIZRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:2853
name: artemorin
def: "A sesquiterpene lactone of the germacranolide group." []
synonym: "(7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Artemorin" EXACT [KEGG COMPOUND:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNHKVMWTQCZYHK-CVZWCJCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:55361
name: verlotorin
def: "A hydroperoxide sesquiterpene lactone of the germacranolide group." []
synonym: "(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxycostunolide" RELATED [ChEBI:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXRHWRRLTANMPL-CVZWCJCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:9023
name: santamarin
alt_id: CHEBI:244416
def: "A sesquiterpene lactone of the eudesmanolide group." []
synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one" RELATED [ChEBI:]
synonym: "santamarine" RELATED [ChEBI:]
synonym: "Balchanin" RELATED [ChemIDplus:]
synonym: "(+)-santamarine" RELATED [ChEBI:]
synonym: "(3aS)-2,3,3abeta,4,5,5a,6,7,9abeta,9balpha-Decahydro-6alpha-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2-one" RELATED [ChEBI:]
synonym: "Santamarin" EXACT [KEGG COMPOUND:]
synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydro-3H-naphtho[1,2-b]furan-2-one" RELATED [ChEMBL:]
synonym: "santamarin" EXACT [ChEMBL:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLSSEPIRACGCBO-PFFFPCNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:540787
name: reynosin
def: "A sesquiterpene lactone of the eudesmanolide group." []
synonym: "(3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:]
synonym: "(+)-reynosin" RELATED [ChEBI:]
synonym: "(3aR,5aR,6S,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylidene)decahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:]
synonym: "C15H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@H]3CC[C@@]1(C)[C@@H](O)CCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKBUODICGDOIGB-JYKNGBAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:244418
name: dehydrocostuslactone
def: "A guaianolide sesquiterpene lactone." []
synonym: "Dehydrocostus lactone" RELATED [ChemIDplus:]
synonym: "(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NETSQGRTUNRXEO-XUXIUFHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:5981
name: isoalantolactone
alt_id: CHEBI:325864
def: "A sesquiterpene lactone of the eudesmanolide group." []
synonym: "eudesma-4(14),11(13)-dieno-12,8beta-olactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoalantolactone" EXACT [KEGG COMPOUND:]
synonym: "(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-alantolacton" RELATED [ChEMBL:]
synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVUANYCQTOGILD-QVHKTLOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:3103
name: bilobalide
def: "A terpenoid trilactone found in extracts of Ginkgo biloba." []
synonym: "(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOLPUWBMSBJXER-YDGSQGCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:2848
name: artabsin
def: "A tricyclic sesquiterpene lactone found in wormwood." []
synonym: "Artabsin" EXACT [KEGG COMPOUND:]
synonym: "3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one" RELATED [ChemIDplus:]
synonym: "(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXBCLQRTBGRRDB-MJVIGCOGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:9516
name: thapsigargin
alt_id: CHEBI:363811
alt_id: CHEBI:45970
def: "A hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations." []
synonym: "Tg" RELATED [ChEBI:]
synonym: "thapsigargine" RELATED [ChEBI:]
synonym: "octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester" RELATED [ChEBI:]
synonym: "(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thapsigargin" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)C(\\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXFPJGBNCFXKPI-FSIHEZPISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37667
is_a: CHEBI:26979

[Term]
id: CHEBI:49193
name: diterpene lactone
synonym: "diterpene lactones" RELATED [ChEBI:]
is_a: CHEBI:37668
is_a: CHEBI:23849

[Term]
id: CHEBI:49191
name: momilactone A
alt_id: CHEBI:58789
def: "A pimarane diterpenoid that has formula C20H26O3." []
synonym: "3-oxo-9beta-pimara-7,15-dien-19,6beta-olide" RELATED [IUPAC:]
synonym: "Momilacton A" RELATED [ChemIDplus:]
synonym: "6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPHXYQVSOFGNEN-JGHPTVLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49192
is_a: CHEBI:49193

[Term]
id: CHEBI:49195
name: 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide
alt_id: CHEBI:58791
def: "A diterpene lactone that has formula C20H28O3." []
synonym: "3beta-hydroxy-6beta,18-epoxy-9beta-pimara-7,15-dien-18-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPZLJXUKZRAIQP-KSYFULEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49193
is_a: CHEBI:49192

[Term]
id: CHEBI:28981
name: gentianine
alt_id: CHEBI:24213
alt_id: CHEBI:5317
def: "A pyranopyridine that has formula C10H9NO2." []
synonym: "5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone" RELATED [ChemIDplus:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=Cc1cncc2C(=O)OCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFNZYFAJQPLJFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38192
is_a: CHEBI:25000
is_a: CHEBI:26416

[Term]
id: CHEBI:38580
name: oxazolo[4,5-b]pyridin-2(3H)-one
def: "A lactone that has formula C6H4N2O2." []
synonym: "[1,3]oxazolo[4,5-b]pyridin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:]
synonym: "C6H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1[nH]c2ncccc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVLXOTUWFLHWQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
relationship: has_parent_hydride CHEBI:38581

[Term]
id: CHEBI:38578
name: azamethiphos
def: "An organochlorine acaricide that has formula C9H10ClN2O5PS." []
synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate" RELATED [ChemIDplus:]
synonym: "S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:]
synonym: "S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "C9H10ClN2O5PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNKBTWQZTQIWDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:39434
name: limonoid
synonym: "limonoids" RELATED [ChEBI:]
is_a: CHEBI:36615
is_a: CHEBI:25000

[Term]
id: CHEBI:38473
name: azadirachtin
def: "A family of terpenoids isolated from the neem tree (Azadirachta indica)." []
synonym: "azadirachtins" RELATED [ChEBI:]
is_a: CHEBI:39434

[Term]
id: CHEBI:2942
name: azadirachtin A
def: "An azadirachtin that has formula C35H44O16." []
synonym: "Azadirachtin A" EXACT [KEGG COMPOUND:]
synonym: "Azadirachtin" RELATED [KEGG COMPOUND:]
synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H44O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNJWQUOZFUQQJ-NDAWSKJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38473

[Term]
id: CHEBI:38471
name: azadirachtin B
def: "An azadirachtin that has formula C35H44O16." []
synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H44O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNJWQUOZFUQQJ-UZTPERQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38473

[Term]
id: CHEBI:38510
name: azadirachtin H
def: "An azadirachtin that has formula C33H42O14." []
synonym: "methyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-10a(8H)-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H42O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILMJTWSQVCYIKY-YAYGENDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38473

[Term]
id: CHEBI:38520
name: azadirachtin I
def: "An azadirachtin that has formula C32H42O12." []
synonym: "azadirachtin I" EXACT [ChemIDplus:]
synonym: "(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H42O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTVGLMFEPSBEIA-GSWRAVRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38473

[Term]
id: CHEBI:16226
name: limonin
alt_id: CHEBI:14509
alt_id: CHEBI:6467
alt_id: CHEBI:14511
alt_id: CHEBI:25042
def: "A limonoid that has formula C26H30O8." []
synonym: "Obaculactone" RELATED [ChemIDplus:]
synonym: "Limonoic acid, di-delta-lactone" RELATED [ChemIDplus:]
synonym: "Evodia fruit" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Citrolimonin" RELATED [ChemIDplus:]
synonym: "Dictamnolactone" RELATED [ChemIDplus:]
synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [ChEBI:]
synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [ChemIDplus:]
synonym: "Limonoate D-ring-lactone" RELATED [KEGG COMPOUND:]
synonym: "Evodin" RELATED [KEGG COMPOUND:]
synonym: "Limonin" EXACT [KEGG COMPOUND:]
synonym: "C26H30O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDSLGBFQAGHBE-MSGMIQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39434

[Term]
id: CHEBI:17133
name: deoxylimonoic acid
alt_id: CHEBI:23632
alt_id: CHEBI:4415
alt_id: CHEBI:14117
def: "A limonoid that has formula C26H32O8." []
synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxylimonic acid" RELATED [KEGG COMPOUND:]
synonym: "Deoxylimonate" RELATED [KEGG COMPOUND:]
synonym: "C26H32O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLNLACOJSWLNHE-DYNITIQCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58024
is_a: CHEBI:39434

[Term]
id: CHEBI:16063
name: limonin 17-beta-D-glucoside
alt_id: CHEBI:14315
alt_id: CHEBI:24283
alt_id: CHEBI:5419
def: "A beta-D-glucoside that has formula C32H42O14." []
synonym: "beta-D-glucosyl-limonin" RELATED [ChEBI:]
synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Limonin 17-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "Glucosyl-limonin" RELATED [KEGG COMPOUND:]
synonym: "C32H42O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYIKIBQJAJRKQM-WNCNYDOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:57626

[Term]
id: CHEBI:15787
name: deoxylimonoic acid D-ring-lactone
alt_id: CHEBI:23633
alt_id: CHEBI:4416
alt_id: CHEBI:14118
def: "A limonoid that has formula C26H34O9." []
synonym: "2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxylimononic acid D-ring-lactone" RELATED [KEGG COMPOUND:]
synonym: "deoxylimononic acid D-ring-lactone" RELATED [UniProt:]
synonym: "C26H34O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQKCYOXFBVKBDA-DYNITIQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39434
relationship: is_conjugate_acid_of CHEBI:57516

[Term]
id: CHEBI:7609
name: nomilin
is_a: CHEBI:39434

[Term]
id: CHEBI:49043
name: beta-lactone
synonym: "beta-lactones" RELATED [ChEBI:]
synonym: "1,3-lactone" RELATED [ChEBI:]
synonym: "1,3-lactones" RELATED [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:49074
name: propan-3-olide
is_a: CHEBI:49043

[Term]
id: CHEBI:50239
name: epsilon-lactone
synonym: "epsilon-lactones" RELATED [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:50238
name: 4-isopropenyl-7-methyloxepan-2-one
def: "An epsilon-lactone that has formula C10H16O2." []
synonym: "7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:]
synonym: "7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:]
synonym: "7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50239

[Term]
id: CHEBI:233
name: (4S,7R)-4-isopropenyl-7-methyloxepan-2-one
def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." []
synonym: "(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:]
synonym: "(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:]
synonym: "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50238

[Term]
id: CHEBI:228
name: (4R,7R)-4-isopropenyl-7-methyloxepan-2-one
def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." []
synonym: "(4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:]
synonym: "(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:]
synonym: "(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50238

[Term]
id: CHEBI:50243
name: 7-isopropyl-4-methyloxepan-2-one
def: "An epsilon-lactone that has formula C10H18O2." []
synonym: "4-methyl-7-isopropyl-2-oxepanone" RELATED [ChemIDplus:]
synonym: "6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone" RELATED [ChemIDplus:]
synonym: "4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:]
synonym: "4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:]
synonym: "6-hydroxy-3,7-dimethyloctanoic acid lactone" RELATED [ChemIDplus:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50239

[Term]
id: CHEBI:50250
name: (4R,7S)-7-isopropyl-4-methyloxepan-2-one
def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H16O2." []
synonym: "(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:]
synonym: "(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:]
synonym: "(4R-trans)-7-isopropyl-4-methyloxepan-2-one" RELATED [ChemIDplus:]
synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50243

[Term]
id: CHEBI:50251
name: (4R,7R)-7-isopropyl-4-methyloxepan-2-one
def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H16O2." []
synonym: "(4R,7R)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:]
synonym: "(4R,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50243

[Term]
id: CHEBI:20462
name: 4-oxahomoadamantan-5-one
def: "An epsilon-lactone that has formula C10H14O2." []
synonym: "4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O2" RELATED FORMULA [UM-BBD:]
synonym: "O=C1OC2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSCDRSWJZRRPGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50239

[Term]
id: CHEBI:19051
name: 1-hydroxy-4-oxahomoadamantan-5-one
def: "An epsilon-lactone that has formula C10H14O3." []
synonym: "1-hydroxy-4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O3" RELATED FORMULA [UM-BBD:]
synonym: "OC12CC3CC(C1)OC(=O)C(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYOCRSOAYQUGEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50239

[Term]
id: CHEBI:17915
name: hexano-6-lactone
alt_id: CHEBI:20720
alt_id: CHEBI:12214
alt_id: CHEBI:2186
def: "An epsilon-lactone that has formula C6H10O2." []
synonym: "oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-hexanolide" RELATED [ChemIDplus:]
synonym: "2-oxacycloheptanone" RELATED [NIST Chemistry WebBook:]
synonym: "6-hydroxyhexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "epsilon-caprolactone monomer" RELATED [NIST Chemistry WebBook:]
synonym: "hexano-6-lactone" EXACT [IUBMB:]
synonym: "hexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "hexan-6-olide" RELATED [ChemIDplus:]
synonym: "2-oxohexamethylene oxide" RELATED [ChemIDplus:]
synonym: "6-hexanolactone" RELATED [NIST Chemistry WebBook:]
synonym: "caprolactone" RELATED [ChemIDplus:]
synonym: "6-hydroxyhexanoic acid lactone" RELATED [ChemIDplus:]
synonym: "2-Oxepanone" RELATED [KEGG COMPOUND:]
synonym: "6-Hexanolide" RELATED [KEGG COMPOUND:]
synonym: "hexano-6-lactone" EXACT [KEGG COMPOUND:]
synonym: "epsilon-Caprolactone" RELATED [KEGG COMPOUND:]
synonym: "1-Oxa-2-oxocycloheptane" RELATED [KEGG COMPOUND:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAPBSGBWRJIAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50239

[Term]
id: CHEBI:663
name: 2-methylhexano-6-lactone
def: "An epsilon-lactone that has formula C7H12O2." []
synonym: "1-Oxa-2-oxo-3-methylcycloheptane" RELATED [KEGG COMPOUND:]
synonym: "3-methyloxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CCCCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYBOGQYZTIIPNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:49106
is_a: CHEBI:50239

[Term]
id: CHEBI:31046
name: 2-hydroxyhexano-6-lactone
def: "An epsilon-lactone that has formula C6H10O3." []
synonym: "3-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Oxa-2-oxo-3-hydroxycycloheptane" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUFRMAUWIZDZIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:49106
is_a: CHEBI:50239

[Term]
id: CHEBI:22689
name: bafilomycin A1
def: "The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus." []
synonym: "(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H58O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(C)\\C=C(OC)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDHNQDDQEHDUTM-JQWOJBOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25000
is_a: CHEBI:46942

[Term]
id: CHEBI:23417
name: cutins
def: "A polyester macromolecules consisting of omega-hydroxy acid monomers connected via ester linkages." []
is_a: CHEBI:26178
is_a: CHEBI:33308
is_a: CHEBI:33694

[Term]
id: CHEBI:16179
name: retinyl ester
alt_id: CHEBI:8818
alt_id: CHEBI:26540
alt_id: CHEBI:15039
synonym: "retinyl esters" RELATED [ChEBI:]
synonym: "Retinyl ester" EXACT [KEGG COMPOUND:]
synonym: "retinyl ester" EXACT [UniProt:]
synonym: "C21H29O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=CCOC([*])=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:26537

[Term]
id: CHEBI:36244
name: dicarboxylic acid monoester
def: "A monoester of a dicarboxylic acid." []
synonym: "dicarboxylic acid monoesters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:3011
name: benazepril
def: "A benzazepine that has formula C24H28N2O5." []
synonym: "Benazepril" EXACT [KEGG COMPOUND:]
synonym: "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-" RELATED [ChemIDplus:]
synonym: "[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35676
is_a: CHEBI:36244

[Term]
id: CHEBI:8774
name: ramipril
def: "A cyclopentapyrrole that has formula C23H32N2O5." []
synonym: "Tritace" RELATED [ChemIDplus:]
synonym: "Altace (TN)" RELATED [KEGG DRUG:]
synonym: "(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid." RELATED [ChemIDplus:]
synonym: "Ramipril" EXACT [KEGG DRUG:]
synonym: "C23H32N2O5" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDACQVRGBOVJII-JBDAPHQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:38295
is_a: CHEBI:38296

[Term]
id: CHEBI:36160
name: protoporphyrin monomethyl ester
def: "A dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin." []
synonym: "7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoic acid" RELATED [JCBN:]
synonym: "protoporphyrin IX monomethyl ester" RELATED [ChemIDplus:]
synonym: "3-[8,13-diethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H36N4O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36,39H,1-2,10-13H2,3-7H3,(H,40,41)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQTUZBGPJOOSQY-RYKNAGBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36244
is_a: CHEBI:26361

[Term]
id: CHEBI:249982
name: FPL 64176
alt_id: CHEBI:34753
def: "1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group." []
synonym: "Fpl-64176" RELATED [ChemIDplus:]
synonym: "4-(2-Benzyl-benzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester" RELATED [ChEMBL:]
synonym: "Fpl 64176" EXACT [ChemIDplus:]
synonym: "methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "FPL64176" RELATED [KEGG COMPOUND:]
synonym: "Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "C22H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDMWHKZANMNXTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:33308

[Term]
id: CHEBI:18002
name: (-)-secologanin
alt_id: CHEBI:45549
alt_id: CHEBI:9076
alt_id: CHEBI:15070
alt_id: CHEBI:18500
def: "An iridoid monoterpenoid that has formula C17H24O10." []
synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate" RELATED [IUBMB:]
synonym: "METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE" RELATED [PDBeChem:]
synonym: "(-)-Secologanin" EXACT [KEGG COMPOUND:]
synonym: "Secologanin" RELATED [KEGG COMPOUND:]
synonym: "3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "C17H24O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSKKDSFETGLMSB-NRZPKYKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50563
is_a: CHEBI:22798
is_a: CHEBI:26407
is_a: CHEBI:33308

[Term]
id: CHEBI:38481
name: alkaloid ester
synonym: "alkaloid esters" RELATED [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:22315

[Term]
id: CHEBI:28487
name: reserpine
alt_id: CHEBI:8808
alt_id: CHEBI:26531
def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." []
synonym: "Apoplon" RELATED [ChemIDplus:]
synonym: "(-)-reserpine" RELATED [ChemIDplus:]
synonym: "Serpalan" RELATED [NIST Chemistry WebBook:]
synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" RELATED [ChemIDplus:]
synonym: "Reserpin" RELATED [NIST Chemistry WebBook:]
synonym: "Reserpine" EXACT [KEGG COMPOUND:]
synonym: "C33H40N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38481
is_a: CHEBI:27358

[Term]
id: CHEBI:27478
name: deserpidine
alt_id: CHEBI:23645
alt_id: CHEBI:4444
def: "A yohimban alkaloid that has formula C32H38N2O8." []
synonym: "recanescine" RELATED [ChemIDplus:]
synonym: "Harmonyl" RELATED [ChemIDplus:]
synonym: "11-demethoxyreserpine" RELATED [ChemIDplus:]
synonym: "11-desmethoxyreserpine" RELATED [ChemIDplus:]
synonym: "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "canescine" RELATED [ChemIDplus:]
synonym: "Raunormine" RELATED [ChemIDplus:]
synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deserpidine" EXACT [KEGG COMPOUND:]
synonym: "C32H38N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38481
relationship: has_parent_hydride CHEBI:35631
is_a: CHEBI:27358

[Term]
id: CHEBI:17096
name: strictosidine aglycone
alt_id: CHEBI:26793
alt_id: CHEBI:9289
alt_id: CHEBI:15123
def: "An alkaloid ester that has formula C21H24N2O4." []
synonym: "methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Strictosidine aglycone" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
is_a: CHEBI:38481
relationship: is_conjugate_base_of CHEBI:58012

[Term]
id: CHEBI:17559
name: 3alpha(S)-strictosidine
alt_id: CHEBI:15122
alt_id: CHEBI:11741
alt_id: CHEBI:1674
alt_id: CHEBI:19957
alt_id: CHEBI:26794
alt_id: CHEBI:26792
def: "An alkaloid ester that has formula C27H34N2O9." []
synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Strictosidine" RELATED [KEGG COMPOUND:]
synonym: "3-alpha(S)-Strictosidine" RELATED [KEGG COMPOUND:]
synonym: "C27H34N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58193
is_a: CHEBI:38958
is_a: CHEBI:38481
is_a: CHEBI:22798

[Term]
id: CHEBI:9985
name: vincamine
def: "An alkaloid ester that has formula C21H26N2O3." []
synonym: "Methyl vincaminate" RELATED [ChemIDplus:]
synonym: "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vincamidol" RELATED [ChemIDplus:]
synonym: "Pervincamine" RELATED [ChemIDplus:]
synonym: "(+)-Vincamine" RELATED [ChemIDplus:]
synonym: "Vincamine" EXACT [KEGG COMPOUND:]
synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXPRRQLKFXBCSJ-GIVPXCGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27288
is_a: CHEBI:38481

[Term]
id: CHEBI:10016
name: vobtusine
def: "An alkaloid ester that has formula C43H50N4O6." []
synonym: "vobtusine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H50N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIMPGJMHQMBXKL-OPDPKHDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38481
is_a: CHEBI:27288

[Term]
id: CHEBI:16380
name: vindoline
alt_id: CHEBI:9988
alt_id: CHEBI:15309
alt_id: CHEBI:27290
def: "An alkaloid ester that has formula C25H32N2O6." []
synonym: "methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vindoline" EXACT [KEGG COMPOUND:]
synonym: "C25H32N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27288
is_a: CHEBI:38481
relationship: is_conjugate_base_of CHEBI:57753

[Term]
id: CHEBI:16957
name: deacetoxyvindoline
alt_id: CHEBI:23563
alt_id: CHEBI:4442
alt_id: CHEBI:14128
alt_id: CHEBI:14098
def: "A vinca alkaloid that has formula C23H30N2O4." []
synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine" RELATED [KEGG COMPOUND:]
synonym: "Deacetoxyvindoline" EXACT [KEGG COMPOUND:]
synonym: "Desacetoxyvindoline" RELATED [KEGG COMPOUND:]
synonym: "C23H30N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57965
is_a: CHEBI:27288

[Term]
id: CHEBI:16147
name: 11-O-demethyl-17-O-deacetylvindoline
alt_id: CHEBI:718
alt_id: CHEBI:19117
alt_id: CHEBI:11309
def: "A derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents." []
synonym: "methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-O-Demethyl-17-O-deacetylvindoline" EXACT [KEGG COMPOUND:]
synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [ChEBI:]
synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [UniProt:]
synonym: "C22H28N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11c4ccc(O)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57657
is_a: CHEBI:27288

[Term]
id: CHEBI:18362
name: 17-O-deacetylvindoline
alt_id: CHEBI:14129
alt_id: CHEBI:19167
alt_id: CHEBI:4339
alt_id: CHEBI:11336
def: "A vinca alkaloid that has formula C23H30N2O5." []
synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-O-deacetylvindoline" EXACT [ChEBI:]
synonym: "Desacetylvindoline" RELATED [KEGG COMPOUND:]
synonym: "Deacetylvindoline" RELATED [KEGG COMPOUND:]
synonym: "17-O-Deacetylvindoline" EXACT [KEGG COMPOUND:]
synonym: "C23H30N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58461
is_a: CHEBI:27288

[Term]
id: CHEBI:16776
name: tabersonine
alt_id: CHEBI:15192
alt_id: CHEBI:20636
alt_id: CHEBI:9387
def: "An alkaloid ester that has formula C21H24N2O2." []
synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate" RELATED [ChEBI:]
synonym: "(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "Tabersonin" RELATED [ChemIDplus:]
synonym: "Tabersonine" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
is_a: CHEBI:38481
relationship: is_conjugate_base_of CHEBI:57893

[Term]
id: CHEBI:18430
name: 3-hydroxy-16-methoxy-2,3-dihydrotabersonine
alt_id: CHEBI:19160
alt_id: CHEBI:768
alt_id: CHEBI:11331
def: "An indole alkaloid that has formula C22H28N2O4." []
synonym: "methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [ChEBI:]
synonym: "16-Methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [KEGG COMPOUND:]
synonym: "C22H28N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58485
is_a: CHEBI:38958

[Term]
id: CHEBI:769
name: 16-methoxytabersonine
def: "The 16-methoxy derivative of tabersonine." []
synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Methoxytabersonine" EXACT [KEGG COMPOUND:]
synonym: "C22H26N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58930
is_a: CHEBI:32876

[Term]
id: CHEBI:17699
name: 16-hydroxytabersonine
alt_id: CHEBI:11330
alt_id: CHEBI:767
def: "An indole alkaloid that has formula C21H24N2O3." []
synonym: "methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Hydroxytabersonine" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58239
is_a: CHEBI:38958

[Term]
id: CHEBI:16829
name: polyneuridine aldehyde
alt_id: CHEBI:14858
alt_id: CHEBI:8311
def: "An alkaloid ester that has formula C21H22N2O3." []
synonym: "methyl 16-formylsarpagan-17-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyneuridine aldehyde" EXACT [KEGG COMPOUND:]
synonym: "C21H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRJNQOSDCDNITN-QZQCDTMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38481

[Term]
id: CHEBI:22899
name: bisdechlorogeodin
def: "An oxaspiro compound that has formula C17H14O7." []
synonym: "bisdechlorogeodin" EXACT [ChemIDplus:]
synonym: "4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "bis-dechlorogeodin" RELATED [ChemIDplus:]
synonym: "methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14O7" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948
is_a: CHEBI:38830
is_a: CHEBI:33308

[Term]
id: CHEBI:15390
name: (+)-bisdechlorogeodin
alt_id: CHEBI:12
alt_id: CHEBI:18438
alt_id: CHEBI:10754
def: "A bisdechlorogeodin that has formula C17H14O7." []
synonym: "methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:]
synonym: "C17H14O7" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22899

[Term]
id: CHEBI:15391
name: (-)-bisdechlorogeodin
alt_id: CHEBI:82
alt_id: CHEBI:18477
alt_id: CHEBI:10772
def: "A bisdechlorogeodin that has formula C17H14O7." []
synonym: "methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:]
synonym: "C17H14O7" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22899

[Term]
id: CHEBI:46722
name: carbonate ester
is_a: CHEBI:23016
is_a: CHEBI:33308

[Term]
id: CHEBI:34722
name: diphenyl carbonate
synonym: "O=C(Oc1ccccc1)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROORDVPLFPIABK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:46838
name: cyclic carbonate ester
synonym: "cyclic carbonate esters" RELATED [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:44326
name: spiro[[7-methoxy-5-methyl-1,2-dihydronaphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyloxy]-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3H-1-oxacyclopenta[a]-s-indacen-2-one]]
is_a: CHEBI:46836
is_a: CHEBI:25477
is_a: CHEBI:20954
is_a: CHEBI:39430
is_a: CHEBI:46838
is_a: CHEBI:37948

[Term]
id: CHEBI:48606
name: fluoren-9-ylmethyl hydrogen carbonate
def: "A carbonate ester that has formula C15H12O3." []
synonym: "9H-fluoren-9-ylmethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C1(COC(O)=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGIVSGPRGVABAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:48605
name: (fluoren-9-ylmethoxy)carbonyl group
synonym: "(9H-fluoren-9-ylmethoxy)carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorenylmethoxycarbonyl group" RELATED [ChEBI:]
synonym: "FMOC" RELATED [ChEBI:]
synonym: "Fmoc group" RELATED [ChEBI:]
synonym: "C15H11O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:50849
name: monoethyl carbonate
def: "A carbonate ester that has formula C3H6O3." []
synonym: "carbonic acid monoethyl ester" RELATED [ChEBI:]
synonym: "ethyl carbonate" RELATED [ChEBI:]
synonym: "ethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "etabonic acid" RELATED [ChEBI:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "CCOC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQDGTJPVBWZJAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:50850
name: etabonate ester
synonym: "etabonate esters" RELATED [ChEBI:]
synonym: "etabonate ester" EXACT [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:45585
name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
is_a: CHEBI:46899
is_a: CHEBI:38418
is_a: CHEBI:33308
is_a: CHEBI:46848

[Term]
id: CHEBI:46922
name: piperazinecarboxylate ester
synonym: "piperazinecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:33308

[Term]
id: CHEBI:46939
name: indolyl carboxylate ester
synonym: "indolyl carboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:33308

[Term]
id: CHEBI:40098
name: methyl (6-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetate
is_a: CHEBI:46848
is_a: CHEBI:46846
is_a: CHEBI:46939

[Term]
id: CHEBI:39687
name: methyl 3-\{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl\}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate
is_a: CHEBI:38314
is_a: CHEBI:38298
is_a: CHEBI:46901
is_a: CHEBI:38338
is_a: CHEBI:33308

[Term]
id: CHEBI:38064
name: heteroarenecarboxylate ester
synonym: "heteroarenecarboxylate esters" RELATED [ChEBI:]
synonym: "heteroarenecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:62732

[Term]
id: CHEBI:4682
name: dolasetron
is_a: CHEBI:38063
is_a: CHEBI:24828
is_a: CHEBI:38064

[Term]
id: CHEBI:4683
name: dolasetron methanesulfonate
is_a: CHEBI:38037

[Term]
id: CHEBI:48451
name: pyrimidinecarboxylate ester
synonym: "pyrimidinecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:33308
is_a: CHEBI:38064

[Term]
id: CHEBI:39721
name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
def: "An aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group." []
synonym: "2-amino-6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester" RELATED [ChEBI:]
synonym: "ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER" RELATED [PDBeChem:]
synonym: "ethyl 2-amino-1,4-dihydro-4-oxopyrimidine-5-carboxylate" RELATED [ChEBI:]
synonym: "C7H9N3O3" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1cnc(N)nc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRRHGLKNOJHIGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48451
is_a: CHEBI:38338
is_a: CHEBI:38340

[Term]
id: CHEBI:44298
name: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
is_a: CHEBI:48451

[Term]
id: CHEBI:63215
name: aminocyclopyrachlor-methyl
def: "A pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor." []
synonym: "aminocyclopyrachlor methyl ester" RELATED [IUPAC:]
synonym: "DPX-KJM44" RELATED [ChEBI:]
synonym: "methyl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate" RELATED [ChemIDplus:]
synonym: "4-amino-5-chloro-2-cyclopropyl-6-methoxycarbonylpyrimidine" RELATED [ChEBI:]
synonym: "aminocyclopyrachlor methyl" RELATED [ChEBI:]
synonym: "C9H10ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1nc(nc(N)c1Cl)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDWRNPOBHVLALB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48451
is_a: CHEBI:50994
is_a: CHEBI:38656

[Term]
id: CHEBI:46874
name: alpha-amino acid ester
alt_id: CHEBI:13239
alt_id: CHEBI:22441
alt_id: CHEBI:10209
synonym: "alpha-amino acid esters" RELATED [ChEBI:]
synonym: "An alpha-amino acid ester" RELATED [UniProt:]
synonym: "alpha-Amino acid ester" EXACT [KEGG COMPOUND:]
is_a: CHEBI:33308

[Term]
id: CHEBI:50852
name: glycinyl ester
synonym: "glycinyl esters" RELATED [ChEBI:]
synonym: "glycinate esters" RELATED [ChEBI:]
synonym: "glycinate ester" RELATED [ChEBI:]
synonym: "glycinyl ester" EXACT [ChEBI:]
is_a: CHEBI:46874

[Term]
id: CHEBI:61164
name: L-alanyl ester
def: "Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of L-alanine with an alcohol." []
synonym: "(S)-alanate esters" RELATED [ChEBI:]
synonym: "L-alanate ester" RELATED [ChEBI:]
synonym: "(S)-alanyl esters" RELATED [ChEBI:]
synonym: "(S)-alanate ester" RELATED [ChEBI:]
synonym: "L-alanate esters" RELATED [ChEBI:]
synonym: "(S)-alanyl ester" RELATED [ChEBI:]
synonym: "L-alanyl esters" RELATED [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@H](C)N" RELATED SMILES [ChEBI:]
is_a: CHEBI:46874

[Term]
id: CHEBI:61165
name: D-alanyl ester
def: "Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of D-alanine with an alcohol." []
synonym: "(R)-alanyl ester" RELATED [ChEBI:]
synonym: "(R)-alanyl esters" RELATED [ChEBI:]
synonym: "(R)-alanate esters" RELATED [ChEBI:]
synonym: "D-alanyl esters" RELATED [ChEBI:]
synonym: "D-alanate esters" RELATED [ChEBI:]
synonym: "(R)-alanate ester" RELATED [ChEBI:]
synonym: "D-alanate ester" RELATED [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@H](C)N" RELATED SMILES [ChEBI:]
is_a: CHEBI:46874

[Term]
id: CHEBI:61894
name: L-cysteinyl ester
def: "Any ester of L-cysteine." []
synonym: "L-cysteinyl esters" RELATED [ChEBI:]
synonym: "N[C@@H](CS)C(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46874

[Term]
id: CHEBI:27621
name: L-arginine ester
alt_id: CHEBI:6186
alt_id: CHEBI:21237
def: "Any ester of L-arginine or its derivatives." []
synonym: "L-arginine esters" RELATED [ChEBI:]
synonym: "L-Arginine ester" EXACT [KEGG COMPOUND:]
is_a: CHEBI:46874

[Term]
id: CHEBI:62167
name: TAMe
def: "An L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group." []
synonym: "TAME" EXACT [ChEBI:]
synonym: "methyl N(2)-(p-tosyl)-L-argininate" RELATED [ChEBI:]
synonym: "N(2)-(p-tolylsulfonyl)-L-arginine methyl ester" RELATED [ChEBI:]
synonym: "tosyl-arginine methyl ester" RELATED [ChEBI:]
synonym: "methyl N(2)-[(p-tolyl)sulphonyl]-L-argininate" RELATED [ChEBI:]
synonym: "methyl N(2)-[(4-methylphenyl)sulfonyl]-L-argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ts-Arg-OMe" RELATED [ChEBI:]
synonym: "tame" EXACT [ChEBI:]
synonym: "p-toluenesulfonyl-L-arginine methyl ester" RELATED [ChEBI:]
synonym: "N(alpha)-p-tosyl-L-arginine methyl ester" RELATED [ChEBI:]
synonym: "methyl N(2)-(p-toluenenesulfonyl)-L-argininate" RELATED [ChEBI:]
synonym: "tosyl-L-arginine methyl ester" RELATED [ChEBI:]
synonym: "p-toluensulfonyl-L-arginine methyl ester" RELATED [ChEBI:]
synonym: "C14H22N4O4S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKMJXALNHKIDOD-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27621
is_a: CHEBI:35358

[Term]
id: CHEBI:28231
name: L-Citrulline ester
alt_id: CHEBI:6204
alt_id: CHEBI:21258
is_a: CHEBI:46874

[Term]
id: CHEBI:21313
name: L-glutamyl ester
is_a: CHEBI:46874

[Term]
id: CHEBI:28575
name: L-Glutamate methylester
alt_id: CHEBI:6226
alt_id: CHEBI:21303
is_a: CHEBI:21313

[Term]
id: CHEBI:21415
name: L-tyrosyl ester
is_a: CHEBI:46874

[Term]
id: CHEBI:18103
name: L-tyrosine methyl ester 4-sulfate
alt_id: CHEBI:21414
alt_id: CHEBI:6315
alt_id: CHEBI:13183
def: "An O-sulfoamino acid consisting of L-tyrosine methyl ester having a sulfo group attached to the phenolic oxygen." []
synonym: "methyl O-sulfo-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tyrosine methyl ester 4-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C10H13NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBDFIILFQPTRLI-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37862
relationship: is_conjugate_acid_of CHEBI:58377
is_a: CHEBI:21415

[Term]
id: CHEBI:17215
name: methyl L-tyrosinate
alt_id: CHEBI:13182
alt_id: CHEBI:21413
alt_id: CHEBI:6314
alt_id: CHEBI:185566
def: "The methyl ester of L-tyrosine." []
synonym: "methyl L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tyr-OMe" RELATED [JCBN:]
synonym: "Tyrosine methyl ester" RELATED [ChemIDplus:]
synonym: "L-Tyrosine methyl ester" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester" RELATED [ChEMBL:]
synonym: "L-tyrosine methyl ester" RELATED [UniProt:]
synonym: "C10H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@@H](N)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWZPENIJLUWBSY-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21415

[Term]
id: CHEBI:35855
name: L-valinyl ester
synonym: "L-valinyl ester" EXACT [ChEBI:]
synonym: "L-valinyl esters" RELATED [ChEBI:]
is_a: CHEBI:46874

[Term]
id: CHEBI:35854
name: valacyclovir
def: "A L-valinyl ester that has formula C13H20N6O4." []
synonym: "2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester" RELATED [ChemIDplus:]
synonym: "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine" RELATED [ChemIDplus:]
synonym: "C13H20N6O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35855

[Term]
id: CHEBI:35953
name: L-lysyl ester
is_a: CHEBI:46874

[Term]
id: CHEBI:48147
name: tetracenecarboxylate ester
synonym: "tetracenecarboxylate esters" RELATED [ChEBI:]
synonym: "tetracenecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_parent_hydride CHEBI:32600

[Term]
id: CHEBI:48627
name: bipiperidinecarboxylate ester
synonym: "bipiperidinecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:48576
is_a: CHEBI:33308

[Term]
id: CHEBI:41623
name: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate
is_a: CHEBI:48626
is_a: CHEBI:48627

[Term]
id: CHEBI:48630
name: piperidinecarboxylate ester
synonym: "piperidinecarboxylate esters" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:33308

[Term]
id: CHEBI:34713
name: dimepiperate
is_a: CHEBI:38128
is_a: CHEBI:48630

[Term]
id: CHEBI:59556
name: N-(tert-butoxycarbonyl)piperidin-2-one
def: "Piperidin-2-one N-protected by t-Boc." []
synonym: "tert-butyl 2-oxopiperidine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxopiperidine-1-carboxylic acid tert-butyl ester" RELATED [IUPAC:]
synonym: "N-tert-butoxycarbonyl-delta-valerolactam" RELATED [ChEBI:]
synonym: "1-(tert-butoxycarbonyl)-1-azacyclohexan-2-one" RELATED [IUPAC:]
synonym: "C10H17NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)OC(=O)N1CCCCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULMHMJAEGZPQRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48630

[Term]
id: CHEBI:48663
name: biphenylyl carboxylate ester
synonym: "biphenylyl carboxylic esters" RELATED [ChEBI:]
synonym: "biphenyl carboxylic esters" RELATED [ChEBI:]
synonym: "biphenylyl carboxylic ester" RELATED [ChEBI:]
synonym: "biphenylyl carboxylate esters" RELATED [ChEBI:]
synonym: "biphenylyl carboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:48662
name: ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate
def: "A biphenylyl carboxylate ester that has formula C24H21F3O3." []
synonym: "(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester" RELATED [Patent:]
synonym: "ethyl [5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXQYJDWWXUUYCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48663

[Term]
id: CHEBI:48665
name: ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate
def: "A biphenylyl carboxylate ester that has formula C27H27F3O3." []
synonym: "ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:]
synonym: "C27H27F3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPNCIWGMSIVXLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48663

[Term]
id: CHEBI:48667
name: ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate
def: "A biphenylyl carboxylate ester that has formula C20H21F3O3." []
synonym: "2-(5-hydroxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:]
synonym: "ethyl 2-[5-hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21F3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGINQAZHBVGROK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48663

[Term]
id: CHEBI:41211
name: methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
is_a: CHEBI:48900
is_a: CHEBI:33308

[Term]
id: CHEBI:5897
name: indicine
def: "A pyrrolizine that has formula C15H25NO5." []
synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indicine" EXACT [KEGG COMPOUND:]
synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate" RELATED [IUPAC:]
synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFVVQRJOGUKCEG-XTWPYSKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38522
is_a: CHEBI:33308

[Term]
id: CHEBI:50871
name: valerate ester
synonym: "pentanoate esters" RELATED [ChEBI:]
synonym: "pentanoate ester" RELATED [ChEBI:]
synonym: "valerate ester" EXACT [ChEBI:]
synonym: "valerate esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:51737
name: alpha,beta-unsaturated carboxylic ester
def: "A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." []
synonym: "alpha,beta-unsaturated carboxylic esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:51702
name: enoate ester
def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position." []
synonym: "enoates" RELATED [ChEBI:]
synonym: "enoate esters" RELATED [ChEBI:]
synonym: "enoate" RELATED [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51737

[Term]
id: CHEBI:50424
name: acrylate ester
synonym: "prop-2-enoate ester" RELATED [ChEBI:]
synonym: "2-propenoate esters" RELATED [ChEBI:]
synonym: "2-propenoate ester" RELATED [ChEBI:]
synonym: "acrylate esters" RELATED [ChEBI:]
synonym: "prop-2-enoate esters" RELATED [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:3245
name: butyl acrylate
def: "An acrylate ester that has formula C7H12O2." []
synonym: "n-Butyl acrylate" RELATED [ChemIDplus:]
synonym: "n-Butyl propenoate" RELATED [ChemIDplus:]
synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butyl acrylate" EXACT [KEGG COMPOUND:]
synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOC(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQEYYJKEWSMYFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50424

[Term]
id: CHEBI:4913
name: etretinate
def: "An enoate ester that has formula C23H30O3." []
synonym: "etretinate" RELATED INN [ChemIDplus:]
synonym: "ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:]
synonym: "etretinatum" RELATED INN [ChemIDplus:]
synonym: "Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:]
synonym: "3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester" RELATED [ChemIDplus:]
synonym: "etretinate" RELATED INN [ChEBI:]
synonym: "etretinato" RELATED INN [ChemIDplus:]
synonym: "C23H30O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQMNCQVAMBCHCO-DJRRULDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:51702

[Term]
id: CHEBI:40909
name: methyl (2E)-2-(2-\{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy\}phenyl)-3-methoxyprop-2-enoate
is_a: CHEBI:18379
is_a: CHEBI:48535
is_a: CHEBI:51702

[Term]
id: CHEBI:15771
name: loganin
alt_id: CHEBI:6513
alt_id: CHEBI:14525
alt_id: CHEBI:25069
def: "A cyclopentapyran that has formula C17H26O10." []
synonym: "methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester" RELATED [ChEBI:]
synonym: "Loganin" EXACT [KEGG COMPOUND:]
synonym: "C17H26O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMBQHHVBBHTQBF-UOUCRYGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38606
is_a: CHEBI:22798
is_a: CHEBI:51702

[Term]
id: CHEBI:18370
name: 7-deoxyloganin
alt_id: CHEBI:4418
alt_id: CHEBI:12255
def: "An alpha,beta-unsaturated carboxylic ester that has formula C17H26O9." []
synonym: "methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyloganin" RELATED [KEGG COMPOUND:]
synonym: "7-Deoxyloganin" EXACT [KEGG COMPOUND:]
synonym: "C17H26O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H](C)[C@@]1(O)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26O10/c1-7-3-4-9-8(14(22)24-2)6-25-16(17(7,9)23)27-15-13(21)12(20)11(19)10(5-18)26-15/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9+,10+,11+,12-,13+,15-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMQDRMAGRMXYSX-SCHFUKFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51737

[Term]
id: CHEBI:53436
name: ethylene glycol dimethacrylate
def: "The 1,2-bis(methacryloyl) derivative of ethylene glycol." []
synonym: "Ethyldiol methacrylate" RELATED [ChemIDplus:]
synonym: "Ethanediol dimethacrylate" RELATED [ChemIDplus:]
synonym: "Methacrylic acid ethylene ester" RELATED [ChemIDplus:]
synonym: "Ethylene methacrylate" RELATED [ChemIDplus:]
synonym: "Ethylene glycol dimethacrylate" EXACT [ChemIDplus:]
synonym: "1,2-Bis(Methacryloyloxy)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "2-(Methacryloyloxy)ethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Ethanediol dimethacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "ethane-1,2-diyl bis(2-methylacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylene glycol bis(methacrylate)" RELATED [ChemIDplus:]
synonym: "Ethyldiol metacrylate" RELATED [ChemIDplus:]
synonym: "Ethylenedimethyacrylate" RELATED [ChemIDplus:]
synonym: "Glycol dimethacrylate" RELATED [ChemIDplus:]
synonym: "1,2-Bis(methacryloyloxy)ethane" RELATED [ChemIDplus:]
synonym: "Diglycol dimethacrylate" RELATED [ChemIDplus:]
synonym: "Ethylene dimethacrylate" RELATED [ChemIDplus:]
synonym: "1,2-Ethanediyl 2-methyl-2-propenoate" RELATED [ChemIDplus:]
synonym: "2-methyl-2-propenoic acid 1,2-ethanediyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "EGDMA" RELATED [ChEBI:]
synonym: "C10H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(=O)OCCOC(=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=STVZJERGLQHEKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:53440
name: 2-hydroxypropyl methacrylate
def: "The 1-methacryloyl derivative of propane-1,2-diol." []
synonym: "2-Hydroxypropyl methacrylate" EXACT [ChemIDplus:]
synonym: "2-Hydroxypropyl 2-methyl-2-propenoate" RELATED [ChemIDplus:]
synonym: "2-hydroxypropyl methacrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxypropylmethacrylate" RELATED [ChemIDplus:]
synonym: "beta-Hydroxypropyl methacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "HPMA" RELATED [ChEBI:]
synonym: "2-Hydroxypropyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Hydroxypropyl methacrylate" RELATED [ChemIDplus:]
synonym: "C7H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)COC(=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHSHLMUCYSAUQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:34288
name: 2-hydroxyethyl methacrylate
def: "The monomethacryloyl derivative of ethylene glycol." []
synonym: "2-Hydroxyethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "Ethylene glycol monomethacrylate" RELATED [ChemIDplus:]
synonym: "Glycol methacrylate" RELATED [ChemIDplus:]
synonym: "2-Hydroxyethyl methacrylate" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxyethyl methacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxyethylmethacrylate" RELATED [ChemIDplus:]
synonym: "1,2-Ethanediol mono(2-methyl)-2-propenoate" RELATED [NIST Chemistry WebBook:]
synonym: "HEMA" RELATED [KEGG COMPOUND:]
synonym: "Ethylene glycol methacrylate" RELATED [ChemIDplus:]
synonym: "2-hydroxyethyl methacrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyethyl methacrylate" RELATED [ChemIDplus:]
synonym: "2-(Methacryloyloxy)ethanol" RELATED [ChemIDplus:]
synonym: "Glycol monomethacrylate" RELATED [ChemIDplus:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C(=O)OCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:34840
name: methyl methacrylate
def: "An enoate ester compound having methacrylic acid as the carboxylic acid component and methanol as the alcohol component." []
synonym: "Methylmethacrylate" RELATED [ChemIDplus:]
synonym: "Methacrylsaeuremethyl ester" RELATED [ChemIDplus:]
synonym: "Methyl 2-methyl-2-propenoate" RELATED [ChemIDplus:]
synonym: "Methacrylate de methyle" RELATED [ChemIDplus:]
synonym: "Methyl alpha-methylacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "MMA" RELATED [KEGG COMPOUND:]
synonym: "Methyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:]
synonym: "2-(Methoxycarbonyl)-1-propene" RELATED [ChemIDplus:]
synonym: "2-Methylacrylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "Methyl-methacrylat" RELATED [ChemIDplus:]
synonym: "Methyl methacrylate" EXACT [KEGG COMPOUND:]
synonym: "Methyl methylacrylate" RELATED [ChemIDplus:]
synonym: "Methyl 2-methylpropenoate" RELATED [KEGG COMPOUND:]
synonym: "2-Methyl-2-propenoic acid methyl ester" RELATED [ChemIDplus:]
synonym: "Methacrylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVQNEPGJFQJSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:51743
name: ynoate ester
def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to a C#C triple bond at the alpha,beta position." []
synonym: "ynoate esters" RELATED [ChEBI:]
synonym: "ynoate" RELATED [ChEBI:]
synonym: "ynoates" RELATED [ChEBI:]
synonym: "[*]C#CC(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51737

[Term]
id: CHEBI:51740
name: ethyl propiolate
def: "A ynoate ester that has formula C5H6O2." []
synonym: "ethyl prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Ethoxycarbonyl)acetylene" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl acetylenecarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "Ethyl propynoate" RELATED [ChEBI:]
synonym: "Propiolic acid ethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "2-Propynoic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "C5H6O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMVJYQGSRWVMQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51743

[Term]
id: CHEBI:51749
name: methyl non-2-ynoate
def: "A ynoate ester that has formula C10H16O2." []
synonym: "Methyl 2-nonynoate" RELATED [ChemIDplus:]
synonym: "Methyloctyne carboxylate" RELATED [ChemIDplus:]
synonym: "2-Nonynoic acid methyl ester" RELATED [ChemIDplus:]
synonym: "1-Octynecarboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "methyl non-2-ynoate" EXACT [ChemIDplus:]
synonym: "Methyl octyne carbonate" RELATED [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC#CC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTLJTUMJJWVCTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51743

[Term]
id: CHEBI:6887
name: methylphenidate
def: "A carboxylic ester that has formula C14H19NO2." []
synonym: "metilfenidato" RELATED INN [ChemIDplus:]
synonym: "methyl alpha-phenyl-alpha-(2-piperidyl)acetate" RELATED [NIST Chemistry WebBook:]
synonym: "methylphenidan" RELATED [ChemIDplus:]
synonym: "alpha-phenyl-2-piperidineacetic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Daytrana" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Methylphenidate" EXACT [KEGG COMPOUND:]
synonym: "methyl alpha-phenyl-alpha-2-piperidinylacetate" RELATED [NIST Chemistry WebBook:]
synonym: "methylphenidate" RELATED INN [KEGG DRUG:]
synonym: "methyl phenidylacetate" RELATED [ChemIDplus:]
synonym: "methylphenidatum" RELATED INN [ChemIDplus:]
synonym: "methyl phenyl(piperidin-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(C1CCCCN1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
relationship: is_conjugate_base_of CHEBI:51856

[Term]
id: CHEBI:51857
name: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate
def: "A methylphenidate that has formula C14H19NO2." []
synonym: "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate" RELATED [ChEBI:]
synonym: "C14H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCN1)[C@@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6887

[Term]
id: CHEBI:51860
name: methyl (R)-phenyl[(R)-piperidin-2-yl]acetate
def: "A methylphenidate that has formula C14H19NO2." []
synonym: "methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)[C@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-CHWSQXEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6887

[Term]
id: CHEBI:51861
name: methyl (S)-phenyl[(R)-piperidin-2-yl]acetate
def: "A methylphenidate that has formula C14H19NO2." []
synonym: "methyl (2S)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)[C@@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6887

[Term]
id: CHEBI:51862
name: methyl (R)-phenyl[(S)-piperidin-2-yl]acetate
def: "A methylphenidate that has formula C14H19NO2." []
synonym: "methyl (2R)-phenyl[(2S)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCN1)[C@]([H])(C(=O)OC)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-QWHCGFSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6887

[Term]
id: CHEBI:51856
name: methylphenidate(1+)
def: "A carboxylic ester that has formula C14H20NO2." []
synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20NO2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308
relationship: is_conjugate_acid_of CHEBI:6887

[Term]
id: CHEBI:52656
name: O-acyltropine
def: "Tropine substituted at oxygen by an acyl group." []
synonym: "O-acyltropines" RELATED [ChEBI:]
synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:31170
name: O-acetyltropine
def: "An O-acyltropine in which the acyl group is acetyl." []
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyltropine" RELATED [KEGG COMPOUND:]
synonym: "3-Acetyltropine" RELATED [KEGG COMPOUND:]
synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)" RELATED [NIST Chemistry WebBook:]
synonym: "C10H17NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDIDMOWWLBGYPG-MYJAWHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52656

[Term]
id: CHEBI:52657
name: O-acylpseudotropine
def: "Pseudotropine substituted at oxygen by an acyl group." []
synonym: "O-acylpseudotropines" RELATED [ChEBI:]
synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:5941
name: intermedine
def: "A carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid." []
synonym: "Intermedinum" RELATED INN [ChEBI:]
synonym: "9-(+)-Trachelanthylretronecine" RELATED [KEGG COMPOUND:]
synonym: "Intermedina" RELATED INN [ChEBI:]
synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-MSH" RELATED [ChemIDplus:]
synonym: "Intermedine" EXACT [KEGG COMPOUND:]
synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFVVQRJOGUKCEG-OPQSFPLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38522
is_a: CHEBI:38295
is_a: CHEBI:33308

[Term]
id: CHEBI:53165
name: N-hydroxysuccinimide ester
def: "An ester of N-hydroxysuccinimide." []
synonym: "N-hydroxysuccinate esters" RELATED [ChEBI:]
synonym: "1-alkanoyloxy-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxysuccinates" RELATED [ChEBI:]
synonym: "N-hydroxysuccinate ester" RELATED [ChEBI:]
synonym: "N-hydroxysuccinimide esters" RELATED [ChEBI:]
synonym: "N-hydroxysuccinate" RELATED [ChEBI:]
synonym: "C5H4NO4R" RELATED FORMULA [ChEBI:]
synonym: "[*]C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:617099
name: carbimazole
alt_id: CHEBI:3397
def: "An imidazole antithyroid pro-drug, which converts in vivo to methimazole." []
synonym: "Thyrostat" RELATED [ChemIDplus:]
synonym: "carbimazol" RELATED [ChemIDplus:]
synonym: "Carbimazol" RELATED [ChemIDplus:]
synonym: "Carbimazolum" RELATED [ChemIDplus:]
synonym: "Athyromazole" RELATED [ChemIDplus:]
synonym: "Carbinazole" RELATED [DrugBank:]
synonym: "ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbethoxymethimazole" RELATED [ChemIDplus:]
synonym: "Ethyl 3-methyl-2-thioimidazoline-1-carboxylate" RELATED [ChemIDplus:]
synonym: "C7H10N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)n1ccn(C)c1=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:33308

[Term]
id: CHEBI:3133
name: bitolterol
def: "The di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." []
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate" RELATED [ChEBI:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate" RELATED [ChemIDplus:]
synonym: "bitolterol" RELATED INN [ChemIDplus:]
synonym: "bitolterolum" RELATED INN [ChemIDplus:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester" RELATED [ChEBI:]
synonym: "C28H31NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:33308
is_a: CHEBI:51307
is_a: CHEBI:50995
is_a: CHEBI:35681

[Term]
id: CHEBI:3134
name: bitolterol mesylate
def: "The methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." []
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:]
synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate" RELATED [ChemIDplus:]
synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium mesylate" RELATED [ChEBI:]
synonym: "bitolterol methanesulfonate salt" RELATED [ChEBI:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bitolterol mesilate" RELATED [KEGG DRUG:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate methanesulfonate" RELATED [ChEBI:]
synonym: "bitolterol mesilat" RELATED [ChemIDplus:]
synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037
is_a: CHEBI:33308
is_a: CHEBI:51307
is_a: CHEBI:35681

[Term]
id: CHEBI:59190
name: (R)-bitolterol mesylate
def: "The methanesulfonate salt of (R)-bitolterol." []
synonym: "(R)-bitolterol methanesulfonate salt" RELATED [ChEBI:]
synonym: "(R)-bitolterol mesilate" RELATED [ChEBI:]
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:]
synonym: "N-[(2R)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:]
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-bitolterol mesilat" RELATED [ChEBI:]
synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-BQAIUKQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3134

[Term]
id: CHEBI:59191
name: (S)-bitolterol mesylate
def: "The methanesulfonate salt of (S)-bitolterol." []
synonym: "N-[(2S)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:]
synonym: "(S)-bitolterol mesilate" RELATED [ChEBI:]
synonym: "(S)-bitolterol methanesulfonate salt" RELATED [ChEBI:]
synonym: "(S)-bitolterol mesilat" RELATED [ChEBI:]
synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:]
synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-GNAFDRTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3134

[Term]
id: CHEBI:59188
name: (R)-bitolterol
def: "The (R)-enantiomer of bitolterol." []
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bitolterol" RELATED INN [ChemIDplus:]
synonym: "bitolterolum" RELATED INN [ChemIDplus:]
synonym: "C28H31NO5" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-QHCPKHFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3133

[Term]
id: CHEBI:59189
name: (S)-bitolterol
def: "The (S)-enantiomer of bitolterol." []
synonym: "bitolterol" RELATED INN [ChemIDplus:]
synonym: "bitolterolum" RELATED INN [ChemIDplus:]
synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" RELATED [ChEBI:]
synonym: "C28H31NO5" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-HSZRJFAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3133

[Term]
id: CHEBI:44499
name: methyl nonanoate
def: "The ester obtained from formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research." []
synonym: "Methyl n-nonanoate" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl nonylate" RELATED [ChemIDplus:]
synonym: "1-nonanecarboxylic acid" RELATED [ChEBI:]
synonym: "methyl nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl pelargonate" RELATED [ChemIDplus:]
synonym: "Methyl ester nonanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Pelargonic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJXHLVMUNBOGRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:59860
name: myrophine
def: "The 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride." []
synonym: "benzylmorphine myristic acid ester" RELATED [ChEBI:]
synonym: "3-benzyloxy-6-myristoyloxymorphine" RELATED [ChEBI:]
synonym: "myrophine" RELATED INN [ChemIDplus:]
synonym: "benzylmorphinyl myristate" RELATED [ChEBI:]
synonym: "myristylbenzylmorphine" RELATED [ChEBI:]
synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mirofina" RELATED INN [ChemIDplus:]
synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl myristate" RELATED [ChEBI:]
synonym: "myrophinum" RELATED INN [ChemIDplus:]
synonym: "myrocodine" RELATED [ChEBI:]
synonym: "3-benzylmorphine 6-myristate" RELATED [ChEBI:]
synonym: "myristyl benzylmorphine" RELATED [ChEBI:]
synonym: "myrophinium" RELATED [ChEBI:]
synonym: "C38H51NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GODGZZGKTZQSAL-VXFFQEMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59859
is_a: CHEBI:33308

[Term]
id: CHEBI:60638
name: delta-amino acid ester
def: "Any ester of a delta-amino acid." []
synonym: "delta-amino esters" RELATED [ChEBI:]
synonym: "delta-amino ester" RELATED [ChEBI:]
synonym: "delta-amino acid esters" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:60715
name: BI-3
def: "A pyrrolidinone in which the 3-pro-S-hydrogen of a pyrrolidin-2-one ring is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group." []
synonym: "(3S,5S)-5-[(4'-methoxycarbonylamidino-4-biphenylyl)-oxymethyl]-3-[(methoxycarbonyl)methyl]-2-pyrrolidinone" RELATED [ChEBI:]
synonym: "methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "FP-007SE" RELATED [ChEBI:]
synonym: "C23H25N3O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)C[C@@]([H])(CC(=O)OC)C(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGCFXITVMNNKON-ROUUACIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:33308
is_a: CHEBI:35359

[Term]
id: CHEBI:37532
name: phorbol esters
def: "Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C." []
synonym: "phorbol ester" RELATED [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:37537
name: phorbol 13-acetate 12-myristate
alt_id: CHEBI:746
alt_id: CHEBI:745
def: "A phorbol ester that has formula C36H56O8." []
synonym: "phorbol 12-tetradecanoate 13-acetate" RELATED [ChemIDplus:]
synonym: "12-O-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:]
synonym: "12-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:]
synonym: "phorbol-12-myristate-13-acetate" RELATED [ChEBI:]
synonym: "PMA" RELATED [ChemIDplus:]
synonym: "Phorbol 12-myristate 13-acetate" RELATED [KEGG COMPOUND:]
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetradecanoylphorbol acetate" RELATED [ChemIDplus:]
synonym: "C36H56O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHEDXBVPIONUQT-RGYGYFBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:45127
name: phorbol 13-acetate
alt_id: CHEBI:37538
alt_id: CHEBI:45121
def: "A phorbol ester that has formula C22H30O7." []
synonym: "phorbol-13-acetate" RELATED [ChemIDplus:]
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phorbol 13-monoacetate" RELATED [ChemIDplus:]
synonym: "13-ACETYLPHORBOL" RELATED [PDBeChem:]
synonym: "C22H30O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDSVJYOOAPRSDA-RPCQODIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:4660
name: 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
def: "A phorbol ester that has formula C27H38O7." []
synonym: "12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)" RELATED [ChemIDplus:]
synonym: "(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate" RELATED [KEGG COMPOUND:]
synonym: "Diterpenoid EF-D" RELATED [KEGG COMPOUND:]
synonym: "C27H38O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOSLYAARSBMQOF-NBJLYKDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:744
name: 16-hydroxyphorbol 13-decanoate 12-palmitate
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYHBGVHTKOPQDM-SGPTVBMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:743
name: pedilstatin
def: "A phorbol ester that has formula C30H40O7." []
synonym: "(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate" RELATED [ChEBI:]
synonym: "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate" RELATED [KEGG COMPOUND:]
synonym: "C30H40O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALKHEZOKTHCOBM-GTBZSHDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:4941
name: 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate
synonym: "[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZIPPZZEKIZPCY-PYANXVGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:35741
name: glycerolipid
def: "Any member of the group of lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified." []
synonym: "glycerolipids" RELATED [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:33308

[Term]
id: CHEBI:47778
name: glyceride
alt_id: CHEBI:13730
alt_id: CHEBI:22230
def: "Any ester of glycerol (propane-1,2,3-triol) with fatty acids." []
synonym: "glycerides" RELATED [ChEBI:]
synonym: "acylglycerol" RELATED [UniProt:]
synonym: "acylglycerols" RELATED [ChEBI:]
synonym: "glyceride" EXACT [ChEBI:]
synonym: "glycerides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35741

[Term]
id: CHEBI:18035
name: diglyceride
alt_id: CHEBI:4481
alt_id: CHEBI:14135
alt_id: CHEBI:23653
synonym: "diacylglycerols" RELATED [LIPID MAPS:]
synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "diglycerides" RELATED [ChEBI:]
synonym: "Diglyceride" EXACT [KEGG COMPOUND:]
synonym: "Diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "diacylglycerol" RELATED [UniProt:]
synonym: "di-O-acylglycerols" RELATED [ChEBI:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47778

[Term]
id: CHEBI:41847
name: (S)-1,2-dioctadecanoylglycerol
def: "A 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl." []
synonym: "(2S)-3-hydroxypropane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-hydroxypropane-1,2-diyl distearoate" RELATED [ChEBI:]
synonym: "(S)-1,2-distearoylglycerol" RELATED [ChEBI:]
synonym: "DG(18:0/18:0/0:0)" RELATED [LIPID MAPS:]
synonym: "1,2-dioctadecanoyl-sn-glycerol" RELATED [LIPID MAPS:]
synonym: "(S)-2,3-bis-stearoyloxy-propan-1-ol" RELATED [ChEBI:]
synonym: "(-)-(S)-Glycerin-1,2-distearat" RELATED [ChEBI:]
synonym: "diacyl glycerol" RELATED [ChEBI:]
synonym: "(2S)-1,2-bis-O-stearylglycerol" RELATED [ChEBI:]
synonym: "(S)-(-)-1,2-distearoyl-sn-glycerol" RELATED [ChEBI:]
synonym: "1,2-distearoyl-sn-glycerol" RELATED [ChEBI:]
synonym: "1,2-di-O-stearoyl-sn-glycerol" RELATED [ChEBI:]
synonym: "C39H76O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHUSDOQQWJGJQS-QNGWXLTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18035
is_a: CHEBI:17815

[Term]
id: CHEBI:49172
name: 1,2-diglyceride
alt_id: CHEBI:18900
alt_id: CHEBI:11151
synonym: "1,2-diglyceride" EXACT [ChEBI:]
synonym: "1,2-diglycerides" RELATED [ChEBI:]
synonym: "1,2-diglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-diacylglycerols" RELATED [ChEBI:]
synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:]
synonym: "OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18035

[Term]
id: CHEBI:11152
name: 1,2-didecanoylglycerol
def: "A 1,2-diglyceride that has formula C23H44O5." []
synonym: "3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dicaprin" RELATED [ChemIDplus:]
synonym: "C23H44O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49172

[Term]
id: CHEBI:18155
name: (S)-1,2-didecanoylglycerol
alt_id: CHEBI:49559
alt_id: CHEBI:499
alt_id: CHEBI:18884
def: "A 1,2-didecanoylglycerol that has formula C23H44O5." []
synonym: "(2S)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-1,2-didecanoylglycerol" RELATED [ChemIDplus:]
synonym: "1,2-didecanoyl-sn-glycerol" RELATED [UniProt:]
synonym: "1,2-di-O-decanoylglycerol" RELATED [JCBN:]
synonym: "1,2-Didecanoyl-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Didecanoylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C23H44O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-NRFANRHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11152
is_a: CHEBI:17815

[Term]
id: CHEBI:49181
name: (R)-1,2-didecanoylglycerol
def: "A 1,2-didecanoylglycerol that has formula C23H44O5." []
synonym: "(2R)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H44O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-OAQYLSRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11152

[Term]
id: CHEBI:52323
name: 1,2-dioleoylglycerol
def: "A 1,2-diglyceride that has formula C39H72O5." []
synonym: "1,2-Diolein" RELATED [ChemIDplus:]
synonym: "3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:]
synonym: "C39H72O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFSHUZFNMVJNKX-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49172

[Term]
id: CHEBI:61799
name: beta-D-galactopyranosyl diglyceride
def: "A galactosylglycerol consisting of a 1,2-diglyceride having a beta-D-galactosyl residue attached at the 3-position." []
synonym: "3-beta-D-galactopyranosyl-1,2-diacylglycerol" RELATED [ChEBI:]
synonym: "1,2-diacyl-3-beta-D-galactosylglycerol" RELATED [ChEBI:]
synonym: "3-beta-galactopyranosyl-1,2-diacylglycerol" RELATED [ChEBI:]
synonym: "beta-galactopyranosyldiglyceride" RELATED [ChEBI:]
synonym: "monogalactosyl diglyceride" RELATED [ChEBI:]
synonym: "monogalactosyldiglyceride" RELATED [ChEBI:]
synonym: "beta-D-galactosyldiacylglycerol" RELATED [ChEBI:]
synonym: "3-beta-galactosyl-1,2-diacylglycerol" RELATED [ChEBI:]
synonym: "3-beta-D-galactosyl-1,2-diacylglycerol" RELATED [ChEBI:]
synonym: "C11H16O10R2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24168

[Term]
id: CHEBI:17815
name: 1,2-diacyl-sn-glycerol
alt_id: CHEBI:495
alt_id: CHEBI:13582
alt_id: CHEBI:11150
synonym: "1,2-diacyl-sn-glycerols" RELATED [ChEBI:]
synonym: "1,2-Diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "D-1,2-Diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:49172

[Term]
id: CHEBI:28396
name: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol
alt_id: CHEBI:23719
alt_id: CHEBI:4539
def: "A digalactosylglycerol in which the digalactosyl moiety is alpha-D-galactosyl-(1->6)-beta-D-galactosyl at O-3, with O-1 and O-2 both acylated." []
synonym: "Digalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "DGDG" RELATED [KEGG COMPOUND:]
synonym: "C17H26O15R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:61572

[Term]
id: CHEBI:17615
name: 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol
alt_id: CHEBI:12950
alt_id: CHEBI:4151
alt_id: CHEBI:11144
alt_id: CHEBI:493
synonym: "3-beta-D-Galactosyl-1,2-diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "D-Galactosyldiacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "Monogalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "Monogalactosyldiglyceride" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "MGDG" RELATED [KEGG COMPOUND:]
synonym: "C11H16O10R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24168

[Term]
id: CHEBI:16599
name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol
alt_id: CHEBI:18875
alt_id: CHEBI:11147
alt_id: CHEBI:492
synonym: "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "C22H33NO18R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57832
is_a: CHEBI:24168

[Term]
id: CHEBI:60455
name: 1-O-linoleoyl-2-O-oleoyl-3-O-beta-D-galactosyl-sn-glycerol
def: "A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively." []
synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "BbGl-2f" RELATED [ChEBI:]
synonym: "C45H80O10" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39+,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSLQQXBIZJMBGG-KHGZHRTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17615

[Term]
id: CHEBI:60453
name: 1-O-oleoyl-2-O-palmitoyl-3-O-beta-D-galactosyl-sn-glycerol
def: "A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are oleoyl and palmitoyl respectively." []
synonym: "BbGL-2c" RELATED [ChEBI:]
synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H80O10" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBZBYHKCRFIXBI-CLELBICESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17615

[Term]
id: CHEBI:52333
name: 1,2-dioleoyl-sn-glycerol
def: "A 1,2-diacyl-sn-glycerol that has formula C39H72O5." []
synonym: "sn-1,2-Diolein" RELATED [ChemIDplus:]
synonym: "sn-1,2-dioleoylglycerol" RELATED [ChemIDplus:]
synonym: "(2S)-3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H72O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFSHUZFNMVJNKX-LLWMBOQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17815

[Term]
id: CHEBI:47777
name: 1,3-diglyceride
alt_id: CHEBI:518
alt_id: CHEBI:18916
synonym: "1,3-diglyceride" EXACT [ChEBI:]
synonym: "1,3-diglycerides" RELATED [ChEBI:]
synonym: "1,3-Diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1,3-diglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-diacylglycerols" RELATED [ChEBI:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COC([*])=O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18035

[Term]
id: CHEBI:17408
name: monoglyceride
alt_id: CHEBI:25377
alt_id: CHEBI:14613
alt_id: CHEBI:18994
alt_id: CHEBI:2465
synonym: "monoglycerides" RELATED [ChEBI:]
synonym: "monoacylglycerols" RELATED [LIPID MAPS:]
synonym: "mono-O-acylglycerols" RELATED [ChEBI:]
synonym: "Acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "Glyceride" RELATED [KEGG COMPOUND:]
synonym: "Monoglyceride" EXACT [KEGG COMPOUND:]
synonym: "Monoacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47778

[Term]
id: CHEBI:35759
name: 1-monoglyceride
synonym: "1-monoacylglycerols" RELATED [ChEBI:]
synonym: "1-monoglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Monoacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1-Acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1-monoglycerides" RELATED [ChEBI:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17408

[Term]
id: CHEBI:52595
name: 1-alkyl-2-acyl-sn-glycerol
def: "A glycerol compound having an alkyl substituent at the oxygen at the 1-position and an acyl substituent at the oxygen at the 2-position." []
synonym: "1-O-alkyl-2-O-acyl-sn-glycerol" RELATED [ChEBI:]
synonym: "1-Alkyl-2-acylglycerol" RELATED [SUBMITTER:]
synonym: "2-Acyl-1-alkyl-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "1-alkyl-2-acyl-sn-glycerols" RELATED [ChEBI:]
synonym: "OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35741
is_a: CHEBI:24353
is_a: CHEBI:17408

[Term]
id: CHEBI:52638
name: 1-O-hexadecyl-2-O-lauroyl-sn-glycerol
def: "A 1-alkyl-2-acyl-sn-glycerol that has formula C31H62O4." []
synonym: "(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H62O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34-29-30(28-32)35-31(33)26-24-22-20-18-12-10-8-6-4-2/h30,32H,3-29H2,1-2H3/t30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNBCXYSJYXIKQJ-PMERELPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52595

[Term]
id: CHEBI:17389
name: 2-monoglyceride
alt_id: CHEBI:19442
alt_id: CHEBI:988
alt_id: CHEBI:11501
synonym: "2-monoglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-monoglycerides" RELATED [ChEBI:]
synonym: "2-Monoacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "2-Glyceride" RELATED [KEGG COMPOUND:]
synonym: "2-Acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17408

[Term]
id: CHEBI:18063
name: 1-O-acyl-3-O-beta-D-galactosyl-sn-glycerol
alt_id: CHEBI:10643
alt_id: CHEBI:26693
alt_id: CHEBI:12840
def: "An 2-monoglyceride having a beta-glactosyl residue at the 3-position." []
synonym: "Gal-beta1->3acyl1Gro" RELATED [KEGG COMPOUND:]
synonym: "Galbeta1->3acyl1Gro" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2-acyloxy-3-hydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monogalactosyl-monoacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "sn-3-D-Galactosyl-sn-2-acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "sn-3-D-galactosyl-sn-2-acylglycerol" RELATED [UniProt:]
synonym: "C10H17O9R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24168
is_a: CHEBI:17389

[Term]
id: CHEBI:17855
name: triglyceride
alt_id: CHEBI:9664
alt_id: CHEBI:15255
alt_id: CHEBI:27085
synonym: "Triglyzerid" RELATED [ChEBI:]
synonym: "triacylglycerols" RELATED [LIPID MAPS:]
synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "triglycerides" RELATED [ChEBI:]
synonym: "Triglycerid" RELATED [ChEBI:]
synonym: "Triacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "Triglyceride" EXACT [KEGG COMPOUND:]
synonym: "C6H5O6R3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:47778

[Term]
id: CHEBI:47776
name: very-low-density lipoprotein triglyceride
def: "Triglycerides which are contained in very low density lipoproteins (VLDL)." []
synonym: "VLDL triacylglycerol" RELATED [ChEBI:]
synonym: "very-low-density lipoprotein triglycerides" RELATED [ChEBI:]
synonym: "VLDL triglyceride" RELATED [ChEBI:]
is_a: CHEBI:17855

[Term]
id: CHEBI:37739
name: glycerophospholipid
alt_id: CHEBI:5456
alt_id: CHEBI:24362
def: "Any glycerolipid having a phosphate group ester-linked to the sn-3 carbon of the glycerol backbone." []
synonym: "phosphatides" RELATED [ChEBI:]
synonym: "phosphoglyceride" RELATED [ChEBI:]
synonym: "glycerophospholipids" RELATED [ChEBI:]
synonym: "phosphoglycerides" RELATED [ChEBI:]
synonym: "phosphatide" RELATED [ChEBI:]
is_a: CHEBI:16247
is_a: CHEBI:35741

[Term]
id: CHEBI:32957
name: lysophosphatidic acids
def: "Derivatives of phosphatidic acids resulting from hydrolytic removal of one of the two acyl groups." []
is_a: CHEBI:37739

[Term]
id: CHEBI:60815
name: lysobisphosphatidic acid
def: "A lysophosphatidic acid having the unusual property of a phosphodiester moiety linked to positions sn-1 and sn1' of glycerol; and two additional fatty acids esterified to the glycerol head group." []
synonym: "LBPA" RELATED [ChEBI:]
synonym: "BMP" RELATED [ChEBI:]
synonym: "bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:]
synonym: "C10H11O12PR4" RELATED FORMULA [ChEBI:]
synonym: "OP(=O)(OCC(COC([*])=O)OC([*])=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:32957

[Term]
id: CHEBI:60817
name: 2,2'-lysobisphosphatidic acid
def: "A lysobisphosphatidic acid carrying the fatty acyl groups at positions sn-2 and sn-2' of glycerol." []
synonym: "2,2'-bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:]
synonym: "6-hydroxy-3,9-bis(hydroxymethyl)-6-oxido-11-oxo-2,5,7,10-tetraoxa-6lambda(5)-phosphaundecane-1,11-dianoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-BMP" RELATED [ChEBI:]
synonym: "2,2'-LBPA" RELATED [ChEBI:]
synonym: "C10H19O10P" RELATED FORMULA [ChEBI:]
synonym: "OCC(COP(O)(=O)OCC(CO)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:60815

[Term]
id: CHEBI:60818
name: 3,3'-lysobisphosphatidic acid
def: "A lysobisphosphatidic acid carrying the fatty acyl groups at positions sn-3 and sn-3' of glycerol." []
synonym: "3,3'-bis(monoacylglycerol) hydrogen phosphate" RELATED [ChEBI:]
synonym: "3,3'-LBPA" RELATED [ChEBI:]
synonym: "4,7,10-trihydroxy-7-oxido-13-oxo-2,6,8,12-tetraoxa-7lambda(5)-phosphatridecane-1,13-dianoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19O10P" RELATED FORMULA [ChEBI:]
synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:60815

[Term]
id: CHEBI:52567
name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate
def: "An sn-glycerol-3-phosphate compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." []
synonym: "plasmanate" RELATED [ChEBI:]
synonym: "OP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:14336
is_a: CHEBI:17754
is_a: CHEBI:37739

[Term]
id: CHEBI:52568
name: alk-1-enyl-2-lyso-glycerophosphate
def: "A glycerol-1-phosphate compound having an alk-1-enyl substituent at the 3-position." []
synonym: "alk-1-enyl-2-lyso-glycerophosphates" RELATED [ChEBI:]
synonym: "C3H6O6P" RELATED FORMULA [ChEBI:]
synonym: "OC(CO\\C([*])=C(\\[*])[*])COP(O)(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:14336
is_a: CHEBI:37739

[Term]
id: CHEBI:60358
name: diphosphatidyl propylene glycol
def: "A derivative of cardiolipin lacking the 2-hydroxy group of the central glycerol moiety." []
synonym: "2'-deoxycardiolipin" RELATED [ChEBI:]
synonym: "DPPG" RELATED [ChEBI:]
synonym: "deoxycardiolipin" RELATED [ChEBI:]
synonym: "C13H18O16P2O4" RELATED FORMULA [ChEBI:]
synonym: "OP(=O)(OCCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:24360
name: glycerophosphoglycerols
is_a: CHEBI:37739

[Term]
id: CHEBI:27923
name: 2-acyl-sn-glycero-3-phosphoglycerol
alt_id: CHEBI:985
alt_id: CHEBI:19439
is_a: CHEBI:24360

[Term]
id: CHEBI:17517
name: phosphatidylglycerol
alt_id: CHEBI:26033
alt_id: CHEBI:14804
alt_id: CHEBI:8130
alt_id: CHEBI:26032
def: "A glycerol substituted at the 3-position by a phosphatidyl group." []
synonym: "phosphatidylglycerols" RELATED [ChEBI:]
synonym: "C8H13O10PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60523
is_a: CHEBI:24360

[Term]
id: CHEBI:17264
name: phosphatidylglycerol phosphate
alt_id: CHEBI:14805
alt_id: CHEBI:36724
alt_id: CHEBI:8131
def: "A phosphatidylglycerol in which one of the hydroxy groups of the glycerol moiety has been converted to the corresponding dihydrogen phosphate." []
synonym: "phosphatidylglycerol phosphates" RELATED [ChEBI:]
synonym: "Phosphatidylglycerophosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H14O13P2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(O)=O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60522
is_a: CHEBI:17517

[Term]
id: CHEBI:37393
name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate
alt_id: CHEBI:19930
alt_id: CHEBI:11681
synonym: "1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphates" RELATED [ChEBI:]
synonym: "3(3-Phosphatidyl-)L-glycerol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3(3-sn-Phosphatidyl)-sn-glycerol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidylglycerophosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H14O13P2R2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COP(O)(O)=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60110
is_a: CHEBI:17264

[Term]
id: CHEBI:34080
name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}glycerol
is_a: CHEBI:17517

[Term]
id: CHEBI:60291
name: L-alpha-phosphatidyl-DL-glycerol
def: "An sn-glycerol 3-phosphate backbone ester-bonded to either saturated or unsaturated fatty acids on carbons 1 and 2. A further glycerol substituent is bonded via a phosphomonoester linkage." []
synonym: "1,2-diacyl-sn-glycero-3-phospho-(1-rac-glycerol)" RELATED [ChEBI:]
synonym: "OCC(O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60352
name: dimethyl cardiolipin
def: "The dimethyl phosphate ester of cardiolipin." []
synonym: "dimethylcardiolipin" RELATED [ChEBI:]
synonym: "C15H22O17P2R4" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OCC(O)COP(=O)(OC)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60353
name: acetyl cardiolipin
def: "A derivative of cardiolipin having an acetyl group attached to the free hydroxy group of the central glycerol moiety." []
synonym: "2'-O-acetyl-1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylcardiolipin" RELATED [ChEBI:]
synonym: "C15H20O18P2R4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60426
name: dioleoyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "C18:1 PG" RELATED [ChEBI:]
synonym: "C18:1 phosphatidylglycerol" RELATED [ChEBI:]
synonym: "DOPG" RELATED [ChEBI:]
synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H79O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSNRWDQKZIEDDB-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60430
name: monolyso cardiolipin
def: "A phosphatidylglycerol consisting of cardiolipin lacking one fatty acyl group from the 2 or 2'-position." []
synonym: "MLCL" RELATED [KEGG COMPOUND:]
synonym: "monolysoDPG" RELATED [ChEBI:]
synonym: "lysoDPG" RELATED [ChEBI:]
synonym: "Monolysocardiolipin" RELATED [KEGG COMPOUND:]
synonym: "C12H19O16P2R3" RELATED FORMULA [ChEBI:]
synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60431
name: 2,2'-dilyso cardiolipin
def: "A phosphatidylglycerol consisting of cardiolipin lacking two fatty acyl groups from the 2 and 2'-positions." []
synonym: "2,2'-dilyso DPG" RELATED [ChEBI:]
synonym: "2,2'-dilyso-1,3-diphosphatidylglycerol" RELATED [ChEBI:]
synonym: "2,2'-dilyso diphosphatidyl glycerol" RELATED [ChEBI:]
synonym: "2,2'-dilysocardiolipin" RELATED [ChEBI:]
synonym: "2,2'-dilyso diphosphatidylglycerol" RELATED [ChEBI:]
synonym: "dilyso cardiolipin" RELATED [ChEBI:]
synonym: "C11H20O15P2R2" RELATED FORMULA [ChEBI:]
synonym: "OC(COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:62863
name: 1,1'-dilinoleyl 2,2'-dilysocardiolipin
def: "A 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as linoleoyl." []
synonym: "1'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol" RELATED [ChEBI:]
synonym: "(2R,14R)-2,5,8,11,14-pentahydroxy-5,11-dioxido-4,6,10,12-tetraoxa-5l5,11l5-diphosphapentadecane-1,15-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" RELATED [LIPID MAPS:]
synonym: "DLCL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])" RELATED [LIPID MAPS:]
synonym: "1,1'-dilinoleoyl 2,2'-dilysocardiolipin" RELATED [ChEBI:]
synonym: "C45H82O15P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H82O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,46-48H,3-10,15-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNDZCACUIYQVRO-XWAAZOOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60431

[Term]
id: CHEBI:60722
name: dilinoleoyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both linoleoyl." []
synonym: "C18:2 phosphatidylglycerol" RELATED [ChEBI:]
synonym: "C18:2 PG" RELATED [ChEBI:]
synonym: "Dilinoleoylphosphatidylglycerol" RELATED [ChemIDplus:]
synonym: "C42H75O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKWGRDPPGYFWIW-MAZCIEHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60723
name: dimyristoyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both myristoyl." []
synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14:0 PG" RELATED [ChEBI:]
synonym: "Dimyristoylphosphatidylglycerol" RELATED [ChemIDplus:]
synonym: "C14:0 phosphatidylglycerol" RELATED [ChEBI:]
synonym: "C34H67O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPHQZTVXXXJVHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60724
name: dipalmitoyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both palmitoyl." []
synonym: "1,2-Dipalmitoyl-Phosphatidyl-Glycerole" RELATED [DrugBank:]
synonym: "C16:0 phosphatidylglycerol" RELATED [ChEBI:]
synonym: "C16:0 PG" RELATED [ChEBI:]
synonym: "1,2-Dipalmitoylphosphatidylglycerol" RELATED [ChemIDplus:]
synonym: "Dipalmitoylphosphatidylglycerol" RELATED [ChemIDplus:]
synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H75O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIABMEZBCHDPBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:60725
name: dilauroyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl." []
synonym: "Dilauroylphosphatidylglycerol" RELATED [ChEBI:]
synonym: "C12:0 PG" RELATED [ChEBI:]
synonym: "1,2-dilauroylphosphatidylglycerol" RELATED [ChEBI:]
synonym: "C12:0 phosphatidylglycerol" RELATED [ChEBI:]
synonym: "didodecanoyl phosphatidylglycerol" RELATED [ChEBI:]
synonym: "C30H59O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-29(33)37-25-28(26-39-41(35,36)38-24-27(32)23-31)40-30(34)22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3,(H,35,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHCZDUCPSRJDJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:61056
name: distearoyl phosphatidylglycerol
def: "A phosphatidylglycerol in which the phosphatidyl acyl groups are both stearoyl." []
synonym: "phosphoric acid mono-(2,3-bis-stearoyloxy-propyl ester)" RELATED [ChEBI:]
synonym: "3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18:0 PG" RELATED [ChEBI:]
synonym: "distearoylphoshatidylglycerol" RELATED [ChEBI:]
synonym: "1,2-di-O-stearoyl-rac-3-glycerophosphate" RELATED [ChEBI:]
synonym: "dioctanoylphosphatididylglycerol" RELATED [ChEBI:]
synonym: "DSPG" RELATED [ChemIDplus:]
synonym: "18:0 PG" RELATED [ChEBI:]
synonym: "1,2-di-O-octadecanoyl-rac-3-glycerophosphate" RELATED [ChEBI:]
synonym: "Octadecanoic acid, 1-((((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:]
synonym: "Distearoyl ppg" RELATED [ChemIDplus:]
synonym: "C42H83O10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVJZSBGHRPJMMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:17511
name: 3-O-L-alanyl-1-O-phosphatidylglycerol
alt_id: CHEBI:11749
alt_id: CHEBI:1613
alt_id: CHEBI:19947
def: "Phosphatidylglycerol substituted at O-3 by a L-alanyl group." []
synonym: "1-O-(3-O-L-alanylphosphatidyl)glycerol" RELATED [ChEBI:]
synonym: "C11H18NO11PR2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17517

[Term]
id: CHEBI:28494
name: cardiolipin
alt_id: CHEBI:23037
alt_id: CHEBI:3411
alt_id: CHEBI:41403
def: "A phosphatidylglycerol composed of two molecules of phosphatidic acid covalently linked to a molecule of glycerol." []
synonym: "DPG" RELATED [ChEBI:]
synonym: "cardiolipins" RELATED [ChEBI:]
synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cardiolipin" EXACT [KEGG COMPOUND:]
synonym: "Diphosphatidylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "CARDIOLIPIN" EXACT [PDBeChem:]
synonym: "C13H18O17P2R4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62237
is_a: CHEBI:17517

[Term]
id: CHEBI:60356
name: tetraoleyl cardiolipin
def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl." []
synonym: "1',3'-bis{1,2-bis[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho}-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'2,2'-tetraoleoylcardiolipin" RELATED [ChEBI:]
synonym: "tetraoleoyl cardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetraoleylcardiolipin" RELATED [ChEBI:]
synonym: "tetraoleylcardiolipin" RELATED [ChEBI:]
synonym: "(9Z,21R,33R,44Z)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'2,2'-tetraoleyl cardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetraoleoyl cardiolipin" RELATED [ChEBI:]
synonym: "tetraoleoylcardiolipin" RELATED [ChEBI:]
synonym: "C81H150O17P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWHQNHQPSCPQNY-WVRHUKEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28494

[Term]
id: CHEBI:60457
name: reduced cardiolipin
def: "A reduced form of cardiolipin, usually arising from hydrogenation of any C=C double bonds in the phosphatidyl acyl groups." []
synonym: "CLred" RELATED [ChEBI:]
synonym: "reduced cardiolipins" RELATED [ChEBI:]
synonym: "hydrocardiolipin" RELATED [ChEBI:]
is_a: CHEBI:28494

[Term]
id: CHEBI:62861
name: tetrastearoyl cardiolipin
def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as stearoyl (octadecanoyl)." []
synonym: "tetra-dodecanoyl cardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetrastearoylcardiolipin" RELATED [ChEBI:]
synonym: "1',3'-bis[1,2-bis(octadecanoyl)-sn-glycero-3-phospho]-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'2,2'-tetrastearoyl cardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetra-dodecanoylcardiolipin" RELATED [ChEBI:]
synonym: "tetrastearoylcardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetra-dodecanoyl cardiolipin" RELATED [ChEBI:]
synonym: "tetra-dodecanoylcardiolipin" RELATED [ChEBI:]
synonym: "(21R,33R)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentacontane-21,33-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C81H158O17P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVTUQDWPJJBEHJ-KZCWQMDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28494

[Term]
id: CHEBI:62862
name: tetramyristoyl cardiolipin
def: "A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl)." []
synonym: "1,1'2,2'-tetramyristoylcardiolipin" RELATED [ChEBI:]
synonym: "(17R,29R)-20,23,26-trihydroxy-20,26-dioxido-14,32-dioxo-15,19,21,25,27,31-hexaoxa-20lambda(5),26lambda(5)-diphosphapentatetracontane-17,29-diyl ditetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetramyristoylcardiolipin" RELATED [ChEBI:]
synonym: "1,1'2,2'-tetramyristoyl cardiolipin" RELATED [ChEBI:]
synonym: "1',3'-bis[1,2-bis(tetradecanoyl)-sn-glycero-3-phospho]-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C65H126O17P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDCJNZZAOLRVCP-GTOSQJSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28494

[Term]
id: CHEBI:5457
name: glycerophosphoglycerol
def: "A glycerophosphoglycerol where both glycerol moieties are attached at primary positions." []
synonym: "bis(2,3-dihydroxypropyl) hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLCSXHMJULHSJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24360
relationship: is_conjugate_acid_of CHEBI:61933

[Term]
id: CHEBI:62747
name: 1-acyl-sn-glycero-3-phosphoglycerol
def: "A glycerophosphoglycerol in which sn-glycerol, acylated at O(1), is linked through a phospho group at O(3) to O(1) of glycerol." []
synonym: "1-O-acyl-sn-glycero-3-phosphoglycerol" RELATED [ChEBI:]
synonym: "1-acyl-sn-glycero-3-phosphoglycerols" RELATED [ChEBI:]
synonym: "(2R)-1-hydroxy-3-{[hydroxy(2-hydroxybutoxy)phosphoryl]oxy}propan-2-yl alkanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O9PR" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24360

[Term]
id: CHEBI:36315
name: glycerophosphoinositol
alt_id: CHEBI:35770
alt_id: CHEBI:26040
def: "Any glycerophospholipid having the polar alcohol inositol esterified to the phosphate group at the sn-3 position of the glycerol backbone." []
synonym: "GPI" RELATED [ChEBI:]
synonym: "glycerophosphoinositols" RELATED [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:28874
name: phosphatidylinositol
alt_id: CHEBI:494
alt_id: CHEBI:18877
def: "Any glycerophosphoinositol having one phosphatidyl group esterified to one of the hydroxy groups of inositol." []
synonym: "PI" RELATED [ChEBI:]
synonym: "PtdIns" RELATED [ChEBI:]
synonym: "phosphatidylinositols" RELATED [ChEBI:]
is_a: CHEBI:36315

[Term]
id: CHEBI:16749
name: 1-phosphatidyl-1D-myo-inositol
alt_id: CHEBI:677
alt_id: CHEBI:11280
alt_id: CHEBI:19086
alt_id: CHEBI:11283
alt_id: CHEBI:19088
alt_id: CHEBI:11291
alt_id: CHEBI:11292
alt_id: CHEBI:679
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns" RELATED [IUPAC:]
synonym: "phosphoinositide" RELATED [IUPAC:]
synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" RELATED [IUPAC:]
synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" RELATED [IUPAC:]
synonym: "(3-Phosphatidyl)-1-D-inositol" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-D-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidyl-1D-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "C11H17O13PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28874
relationship: is_conjugate_acid_of CHEBI:57880

[Term]
id: CHEBI:17283
name: 1-phosphatidyl-1D-myo-inositol 3-phosphate
alt_id: CHEBI:8133
alt_id: CHEBI:674
alt_id: CHEBI:11287
alt_id: CHEBI:19084
alt_id: CHEBI:11281
def: "A phosphatidylinositol 3-phosphate in which the inositol moiety is the D-myo-isomer." []
synonym: "PtdIns-3-P" RELATED [JCBN:]
synonym: "PtdIns3P" RELATED [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphatidylinositol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58088
is_a: CHEBI:26034

[Term]
id: CHEBI:17526
name: 1-phosphatidyl-1D-myo-inositol 4-phosphate
alt_id: CHEBI:11289
alt_id: CHEBI:19085
alt_id: CHEBI:675
def: "A phosphatidylinositol 4-phosphate having 1D-myo-configuration." []
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns4P" RELATED [JCBN:]
synonym: "PtdIns-4-P" RELATED [JCBN:]
synonym: "1-phosphatidyl-1D-myo-inositol 4-monophosphate" RELATED [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidylinositol 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58178
relationship: is_conjugate_acid_of CHEBI:61083
is_a: CHEBI:37530

[Term]
id: CHEBI:16500
name: 1-phosphatidyl-1D-myo-inositol 5-phosphate
alt_id: CHEBI:11290
alt_id: CHEBI:676
def: "A phosphatidylinositol 5-phosphate in which the inositol moiety has configuration 1D-myo." []
synonym: "PtdIns5P" RELATED [JCBN:]
synonym: "PIP" RELATED [ChEBI:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns-5-P" RELATED [JCBN:]
synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [UniProt:]
synonym: "1-Phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)" RELATED [KEGG COMPOUND:]
synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37329
relationship: is_conjugate_acid_of CHEBI:57795

[Term]
id: CHEBI:16152
name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate
alt_id: CHEBI:11285
alt_id: CHEBI:672
synonym: "PtsIns-3,4-P2" RELATED [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtsIns(3,4)P2" RELATED [JCBN:]
synonym: "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)" RELATED [KEGG COMPOUND:]
synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37328
relationship: is_conjugate_acid_of CHEBI:57658

[Term]
id: CHEBI:16851
name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate
alt_id: CHEBI:673
alt_id: CHEBI:11286
synonym: "PtsIns(3,5)P2" RELATED [JCBN:]
synonym: "PtsIns-3,5-P2" RELATED [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)" RELATED [KEGG COMPOUND:]
synonym: "1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [UniProt:]
synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37328
relationship: is_conjugate_acid_of CHEBI:57923

[Term]
id: CHEBI:16618
name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate
alt_id: CHEBI:14807
alt_id: CHEBI:11284
alt_id: CHEBI:26039
alt_id: CHEBI:8136
synonym: "PIP3" RELATED [ChEBI:]
synonym: "PtsIns-3,4,5-P3" RELATED [JCBN:]
synonym: "PtsIns(3,4,5)P3" RELATED [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [UniProt:]
synonym: "1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidylinositol-3,4,5-trisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" RELATED [KEGG COMPOUND:]
synonym: "C11H20O22P4R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57836
is_a: CHEBI:60169

[Term]
id: CHEBI:34079
name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}-1D-myo-inositol
is_a: CHEBI:16749

[Term]
id: CHEBI:24410
name: glycosylphosphatidylinositol
synonym: "glycosylphosphatidylinositols" RELATED [ChEBI:]
synonym: "glycophosphatidylinositols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24385
is_a: CHEBI:24397
is_a: CHEBI:28874

[Term]
id: CHEBI:24275
name: glucosaminylphosphatidylinositol
synonym: "glucosaminylphosphatidylinositols" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:17049
name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
alt_id: CHEBI:53054
alt_id: CHEBI:20998
alt_id: CHEBI:12964
alt_id: CHEBI:12189
alt_id: CHEBI:4166
def: "A glucosaminylphosphatidylinositol compound consisting of D-glucosamine joined to 1-phosphatidyl-1D-myo-inositol via a (1->6)-alpha-linkage." []
synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "D-Glucosaminylphosphatidylinositol" RELATED [KEGG COMPOUND:]
synonym: "C17H28NO17PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:53055
name: 6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "A 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." []
synonym: "6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:17049

[Term]
id: CHEBI:52572
name: acylglucosaminylphosphatidylinositol
def: "An inositol compound having acylglucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "acylglucosaminylphosphatidylinositols" RELATED [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:15935
name: N-acetyl-D-glucosaminylphosphatidylinositol
alt_id: CHEBI:7139
alt_id: CHEBI:12572
alt_id: CHEBI:21537
synonym: "N-acetyl-D-glucosaminylphosphatidylinositols" RELATED [ChEBI:]
synonym: "N-Acetyl-D-glucosaminylphosphatidylinositol" EXACT [KEGG COMPOUND:]
synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:52572

[Term]
id: CHEBI:12195
name: 6-O-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
synonym: "6-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30NO18PR2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:15935

[Term]
id: CHEBI:12194
name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
alt_id: CHEBI:53052
def: "The alpha-anomer of 6-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol." []
synonym: "6-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:12195
relationship: is_conjugate_acid_of CHEBI:57265

[Term]
id: CHEBI:52585
name: 6-O-[alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having alpha-mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H38NO22PR2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52572

[Term]
id: CHEBI:52587
name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "6-O-{alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H54N2O29P2R2" RELATED FORMULA [ChEBI:]
synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52572

[Term]
id: CHEBI:53122
name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having alpha-mannosyl-alpha-glucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52572

[Term]
id: CHEBI:53056
name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "A 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." []
synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:53122

[Term]
id: CHEBI:52588
name: 6-O-\{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "6-O-{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H44N2O24P2R2" RELATED FORMULA [ChEBI:]
synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:52584
name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." []
synonym: "6-O-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H64N2O34P2R2" RELATED FORMULA [ChEBI:]
synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:53057
name: 6-O-\{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having an alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." []
synonym: "6-O-{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:53058
name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having an alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." []
synonym: "6-O-{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:53059
name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having an alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." []
synonym: "6-O-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:53060
name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol
def: "An inositol compound having an alpha-6-(2-aminoethylphosphoryl)mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." []
synonym: "6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:52597
name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-2-acyl-1-phosphatidyl-1D-myo-inositol
synonym: "C42H75N4O39P4R3" RELATED FORMULA [ChEBI:]
synonym: "NCCP(O)(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H]4OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]3O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:53060

[Term]
id: CHEBI:24409
name: glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24410

[Term]
id: CHEBI:21668
name: N-alanyl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:21675
name: N-asparaginyl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:21676
name: N-aspartyl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:21698
name: N-cysteinyl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:21732
name: N-glycyl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:21787
name: N-seryl-glycosylphosphatidylinositolethanolamine
is_a: CHEBI:24409

[Term]
id: CHEBI:59466
name: phosphatidylinositol mannoside
def: "A glycosylphosphatidylinositol having mannose as the glycosyl moiety." []
synonym: "mannosylphosphatidylinositols" RELATED [ChEBI:]
synonym: "phosphatidylinositol mannosides" RELATED [ChEBI:]
synonym: "PIM" RELATED [ChEBI:]
synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:59386
name: 2-O-(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol
def: "A glycosylphosphatidylinositol compound consisting of D-mannopyranose joined to 1-phosphatidyl-1D-myo-inositol via an alpha-(1->2)-linkage." []
synonym: "Phosphatidylinositol mannoside" RELATED [ChEBI:]
synonym: "PIM" RELATED [ChEBI:]
synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:59466

[Term]
id: CHEBI:59530
name: 2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol
def: "A phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position." []
synonym: "(2R)-3-({[2,6-bis(alpha-D-mannopyranosyl)-1D-myo-inositol-1-yl]phosphoryl}oxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C53H99O23P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGAHMXUNNQXCDP-WYPGTOPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59466

[Term]
id: CHEBI:59636
name: PIM6
def: "A phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl redisude at the 2-position and a linear pentamannoside at position 6 of the inositol ring." []
synonym: "PIM6" EXACT [ChEBI:]
synonym: "1-[(hydroxy{[(1R,2R,3S,4R,5R,6R)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl 9-methylnonadecanoate" RELATED [ChEBI:]
synonym: "C81H147O43P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVRNLLQYWFCITI-YRZCAKCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59466

[Term]
id: CHEBI:61006
name: mannosyl diphosphorylinositol ceramide
def: "Any lipid with a phosphodiester bridge between an inositol residue and the ceramide group which contains two phosphoryl groups and a mannose residue." []
is_a: CHEBI:60245
is_a: CHEBI:59466

[Term]
id: CHEBI:59524
name: lipoarabinomannan
def: "A glycolipid comprising a glycosylphosphatidyl-myo-inositol-anchored lipoglycan; a virulence factor associated with Mycobacterium tuberculosis." []
synonym: "LAMs" RELATED [ChEBI:]
synonym: "lipoarabinomannans" RELATED [ChEBI:]
synonym: "LAM" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:59679
name: phospholipomannan
def: "A family of glycolipids comprising phosphatidylinositol joined to linear chains of beta-(1->2)-linked mannosyl residues." []
synonym: "phospholipomannans" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:59681
name: lipophosphoglycan
def: "A glycoconjugate expressed by Leishmania promastigotes, the stage of the parasite characteristic for the sandfly vector. Lipophosphoglycan consists of lysoalkyl-sn-glycerophosphoinositol linked to a phosphosaccharide core conserved in all species, which is connected to PO4-6Galbeta1,4Manalpha1 repeats with species-specific substitutions at the Gal residue; the repeats are capped by conserved and species-specific oligosaccharides." []
synonym: "LPPGs" RELATED [ChEBI:]
synonym: "PPGs" RELATED [ChEBI:]
synonym: "proteophosphoglycan" RELATED [ChEBI:]
synonym: "LPGs" RELATED [ChEBI:]
synonym: "lipophosphoglycans" RELATED [ChEBI:]
synonym: "lipopeptidophosphoglycans" RELATED [ChEBI:]
synonym: "lipopeptidophosphoglycan" RELATED [ChEBI:]
synonym: "LPPG" RELATED [ChEBI:]
synonym: "PPG" RELATED [ChEBI:]
synonym: "proteophosphoglycans" RELATED [ChEBI:]
synonym: "LPG" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:59682
name: glycoinositol phospholipid
def: "Glycoinositol phospholipids (GIPLs) are abundant components of protozoa of the genus Leishmania. An identical core glycan is found in all cases, consisting of ethanolamine phosphate, three mannose residues and non-acetylated glucosamine linked to inositol.  GIPLs anchor proteins expressed on the surface of essentially all eukaryotic cells and may endow such proteins with unusual properties." []
synonym: "GPI" RELATED [ChEBI:]
synonym: "GIPLs" RELATED [ChEBI:]
synonym: "GPIs" RELATED [ChEBI:]
synonym: "glycoinositol phospholipids" RELATED [ChEBI:]
synonym: "GIPL" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:60484
name: phosphatidylinositol dimannoside
def: "A glycosylphosphatidylinositol having dimannose as the glycosyl moiety; obtained via extraction of the cell wall of Mycobacterium bovis." []
synonym: "phosphatidylinositol dimannosides" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:60485
name: phosphatidylinositol pentamannoside
def: "A glycosylphosphatidylinositol having a pentamannose moiety of unspecified composition as the glycosyl fragment; obtained via extraction of the cell wall of Mycobacterium bovis." []
synonym: "phosphatidylinositol pentamannosides" RELATED [ChEBI:]
is_a: CHEBI:24410

[Term]
id: CHEBI:28564
name: 1,2-didecanoyl-sn-phosphatidylinositol
alt_id: CHEBI:498
alt_id: CHEBI:18883
is_a: CHEBI:28874

[Term]
id: CHEBI:45120
name: 1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol
def: "A phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively." []
synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl heptadecanoate" RELATED [ChEBI:]
synonym: "1-(1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol" RELATED [ChEBI:]
synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl heptadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H81O13P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVAGJHIIXLLVCI-KSGPIMHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28874

[Term]
id: CHEBI:18179
name: phosphoinositide
alt_id: CHEBI:14806
alt_id: CHEBI:8132
alt_id: CHEBI:60751
def: "Any phosphatidylinositol that is phosphorylated at one or more of the hydroxy groups of inositol." []
is_a: CHEBI:28874

[Term]
id: CHEBI:28765
name: phosphatidylinositol phosphate
alt_id: CHEBI:26038
alt_id: CHEBI:26037
alt_id: CHEBI:8135
def: "Any member of the phosphoinositide family of compounds, of which seven occur naturally." []
synonym: "phosphatidylinositol phosphates" RELATED [ChEBI:]
is_a: CHEBI:18179

[Term]
id: CHEBI:37328
name: phosphatidylinositol bisphosphate
synonym: "phosphatidylinositol bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:28765

[Term]
id: CHEBI:18348
name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate
alt_id: CHEBI:11282
alt_id: CHEBI:28910
alt_id: CHEBI:19087
alt_id: CHEBI:678
alt_id: CHEBI:26028
alt_id: CHEBI:8127
alt_id: CHEBI:14796
alt_id: CHEBI:11288
def: "A phosphatidylinositol bisphosphate in which the two phosphate groups are at C-4 and C-5 of the inositol moiety which has the 1D-myo configuration." []
synonym: "PtsIns(4,5)P2" RELATED [JCBN:]
synonym: "PIPP" RELATED [ChEBI:]
synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "PIP2" RELATED [ChEBI:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "PtsIns-4,5-P2" RELATED [JCBN:]
synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37328
relationship: is_conjugate_acid_of CHEBI:58456

[Term]
id: CHEBI:60169
name: phosphatidylinositol trisphosphate
def: "A derivative of phosphatidylinositol in which the inositol ring is phosphorylated at three unspecified positions." []
synonym: "phosphatidylinositol trisphosphates" RELATED [ChEBI:]
is_a: CHEBI:28765

[Term]
id: CHEBI:26036
name: phosphatidylinositol monophosphate
synonym: "phosphatidylinositol monophosphates" RELATED [ChEBI:]
is_a: CHEBI:28765

[Term]
id: CHEBI:26034
name: phosphatidylinositol 3-phosphate
def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 3-position." []
synonym: "PtdIns3P" RELATED [ChEBI:]
synonym: "PI(3)P" RELATED [ChEBI:]
synonym: "phosphatidylinositol 3-phosphates" RELATED [ChEBI:]
is_a: CHEBI:26036

[Term]
id: CHEBI:37530
name: phosphatidylinositol 4-phosphate
alt_id: CHEBI:26035
alt_id: CHEBI:8134
def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 4-position." []
synonym: "PI(4)P" RELATED [ChEBI:]
synonym: "PtdIns4P" RELATED [ChEBI:]
is_a: CHEBI:26036

[Term]
id: CHEBI:37329
name: phosphatidylinositol 5-phosphate
def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 5-position." []
synonym: "PI(5)P" RELATED [ChEBI:]
synonym: "PtdIns5P" RELATED [ChEBI:]
is_a: CHEBI:26036

[Term]
id: CHEBI:59994
name: 6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol
def: "A glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol." []
synonym: "lysophosphatidylmyoinositol" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl stearate" RELATED [ChEBI:]
synonym: "6-O-(1-O-octadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H53O12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23+,24+,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXAFDFDAIFZFET-JAKHPNLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36315
is_a: CHEBI:28914

[Term]
id: CHEBI:62749
name: 2-acylglycerophosphoinositol
def: "A glycerophosphoinositol acylated at O(2) of the glycerol moiety." []
synonym: "2-acylglycerophosphoinositols" RELATED [ChEBI:]
is_a: CHEBI:36315

[Term]
id: CHEBI:62746
name: 2-acyl-sn-glycero-3-phospho-D-myo-inositol
def: "A 2-acylglycerophosphoinositol in which sn-glycerol, acylated at O(2), is linked through a phospho group at O(3) to O(1) of D-myo-inositol." []
synonym: "1-{[{[(2R)-2-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acyl-sn-glycero-3-phosphoinositol" RELATED [ChEBI:]
synonym: "C10H18O12PR" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:62749

[Term]
id: CHEBI:45006
name: 1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate)
def: "A glycerophosphoinositol having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol." []
synonym: "L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+)SN1,2DI-O-OCTANOYLGLYCERYL" RELATED [PDBeChem:]
synonym: "(2S)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H49O19P3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLNCEHRXXWQMPK-WTGOVRMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36315

[Term]
id: CHEBI:16617
name: 1-acylglycerophosphoinositol
alt_id: CHEBI:592
alt_id: CHEBI:18997
alt_id: CHEBI:11231
def: "A glycerophosphoinositol acylated at O(1) of the glycerol moiety." []
synonym: "1-acylglycerophosphoinositols" RELATED [ChEBI:]
synonym: "1-acylglycerophosphoinositol" EXACT [UniProt:]
synonym: "C10H18O12PR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36315

[Term]
id: CHEBI:28914
name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol
alt_id: CHEBI:589
alt_id: CHEBI:18990
def: "A 1-acylglycerophosphoinositol in which sn-glycerol, acylated at O(1), is linked through a phospho group at O(3) to O(1) of D-myo-inositol." []
synonym: "1-{[{[(2R)-3-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Acyl-sn-glycero-3-phosphoinositol" RELATED [KEGG COMPOUND:]
synonym: "C10H18O12PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16617
relationship: is_conjugate_acid_of CHEBI:58598

[Term]
id: CHEBI:35771
name: glycerophosphoinositol phosphate
is_a: CHEBI:36315

[Term]
id: CHEBI:36314
name: glycerophosphoethanolamine
alt_id: CHEBI:26700
alt_id: CHEBI:35765
synonym: "glycerophosphoethanolamines" RELATED [ChEBI:]
is_a: CHEBI:36711
is_a: CHEBI:37739

[Term]
id: CHEBI:17476
name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:12681
alt_id: CHEBI:21931
alt_id: CHEBI:60259
alt_id: CHEBI:26021
alt_id: CHEBI:18998
alt_id: CHEBI:11234
alt_id: CHEBI:7665
def: "A glycerophosphoethanolamine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." []
synonym: "1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamines" RELATED [ChEBI:]
synonym: "O-1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:]
synonym: "1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "Phosphatidalethanolamine" RELATED [KEGG COMPOUND:]
synonym: "O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenyl-2-acylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Ethanolamineplasmalogen" RELATED [KEGG COMPOUND:]
synonym: "Plasmenylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OC[C@@H](COC=C[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:59478
name: 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl-sn-glycero-3-phosphoethanolamine
def: "The 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine." []
synonym: "(15E,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9E,12E)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(hexadec-1-enyl)-2-O-octadecadienoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "C39H74NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C\\C\\C=C\\CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+/t38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJVXDBWIBQQKFU-YTHBNWPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17476

[Term]
id: CHEBI:36712
name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:21932
alt_id: CHEBI:19010
alt_id: CHEBI:12682
def: "A glycerophosphoethanolamine compound having an alkyl substituent at the 1-position and an acyl substituent at the 2-position." []
synonym: "1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkyl-2-acylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "C8H16NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OC[C@@H](COCC[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:18382
name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:11278
alt_id: CHEBI:601
alt_id: CHEBI:19012
is_a: CHEBI:36712

[Term]
id: CHEBI:18244
name: 1-alkyl-sn-glycero-3-phosphoethanolamines
alt_id: CHEBI:19019
alt_id: CHEBI:19014
alt_id: CHEBI:11271
alt_id: CHEBI:602
alt_id: CHEBI:19017
is_a: CHEBI:36314

[Term]
id: CHEBI:37814
name: dialkylglycerophosphoethanolamine
synonym: "dialkylglycerophosphoethanolamines" RELATED [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:35098
name: sn-caldarchaeo-1-phosphoethanolamine
is_a: CHEBI:37814

[Term]
id: CHEBI:35099
name: sn-caldito-1-phosphoethanolamine
is_a: CHEBI:37814

[Term]
id: CHEBI:52574
name: N-all-trans-retinylidenephosphatidylethanolamine
def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-all-trans-retinylideneaminoethanol." []
synonym: "N-all-trans-retinylidenephosphatidylethanolamines" RELATED [ChEBI:]
synonym: "C25H39NO6P" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C=N/CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:52578
name: alkylacylglycerophosphoethanolamine
def: "A glycerophosphate compound having alkyl and acyl substituents on the glycerol hydroxy groups and its phosphorus acid component esterified with 2-aminoethanol" []
synonym: "O-alkyl-O-acylglycerophosphoethanolamine" RELATED [ChEBI:]
synonym: "O-alkyl-O-acylglycerophosphoethanolamines" RELATED [ChEBI:]
synonym: "alkylacylglycerophosphoethanolamines" RELATED [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:52642
name: 1-O-hexadecyl-2-O-lauroylglycerophosphoethanolamine
def: "An alkylacylglycerophosphoethanolamine that has formula C33H68NO7P." []
synonym: "25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H68NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXHQKPCKZVOXPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52578

[Term]
id: CHEBI:52592
name: N-retinylidene-N-retinylphosphatidylethanolamine
def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)pyridinium bisretinoid" []
synonym: "phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:]
synonym: "A2PE" RELATED [ChEBI:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314
is_a: CHEBI:26537

[Term]
id: CHEBI:52590
name: dihydro-N-retinylidene-N-retinylphosphatidylethanolamine
def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)dihydropyridine bisretinoid" []
synonym: "A2PE-H2" RELATED [ChEBI:]
synonym: "dihydro-phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:]
synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1C=C(C=CN1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:26537
is_a: CHEBI:36314

[Term]
id: CHEBI:55493
name: 1-O-acylglycerophosphoethanolamine
def: "A glycerophosphoethanolamine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." []
synonym: "1-O-acylglycerophosphoethanolamines" RELATED [ChEBI:]
synonym: "lysophosphatidylethanolamine" RELATED [ChEBI:]
synonym: "C6H13NO7PR" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:29017
name: 1-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:6266
alt_id: CHEBI:18992
alt_id: CHEBI:588
is_a: CHEBI:55493

[Term]
id: CHEBI:59130
name: mono(p-azobenzenearsonic acid)-L-tyrosylglycerophosphorylethanolamine
def: "The deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine." []
synonym: "mono(p-azobenzenearsonic acid)tyrosylglycerophosphorylethanolamine" RELATED [ChEBI:]
synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ABA-Tyr-GPE" RELATED [ChEBI:]
synonym: "C20H28AsN4O11P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28AsN4O11P/c22-17(20(29)23-7-8-35-37(33,34)36-12-16(27)11-26)9-13-1-6-19(28)18(10-13)25-24-15-4-2-14(3-5-15)21(30,31)32/h1-6,10,16-17,26-28H,7-9,11-12,22H2,(H,23,29)(H,33,34)(H2,30,31,32)/t16?,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJBPUZKNKNBRJN-DJNXLDHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:59129
name: mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine
def: "The N-[(p-azobenzenearsonic acid)-L-tyrosyl] derivative of phosphatidylethanolamine." []
synonym: "ABA-Tyr-PE" RELATED [ChEBI:]
synonym: "mono(p-azobenzenearsonic acid)tyrosylphosphatidylethanolamine" RELATED [ChEBI:]
synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-diacyloxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H32AsN4O13P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:28936
name: 2-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:12702
alt_id: CHEBI:6165
alt_id: CHEBI:21934
alt_id: CHEBI:19438
alt_id: CHEBI:7662
is_a: CHEBI:36314

[Term]
id: CHEBI:16038
name: phosphatidylethanolamine
alt_id: CHEBI:26031
alt_id: CHEBI:45210
alt_id: CHEBI:8129
alt_id: CHEBI:7661
alt_id: CHEBI:12701
alt_id: CHEBI:26030
alt_id: CHEBI:14803
def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of ethanolamine." []
synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:]
synonym: "phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephalin" RELATED [KEGG COMPOUND:]
synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG COMPOUND:]
synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "C7H12NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:34083
name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}ethanolamine
is_a: CHEBI:16038

[Term]
id: CHEBI:47768
name: 1,2-distearoylphosphatidylethanolamine zwitterion
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:39934
name: (R)-1,2-distearoylphosphatidylethanolamine zwitterion
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-LDLOPFEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47768

[Term]
id: CHEBI:47769
name: 1,2-distearoylphosphatidylethanolaminium
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:44887
name: (S)-1,2-distearoylphosphatidylethanolaminium
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47769
relationship: is_conjugate_acid_of CHEBI:47767

[Term]
id: CHEBI:52332
name: phosphatidyl-N,N-dimethylethanolamine
def: "A phosphatidylethanolamine in which the amino group is dimethylated." []
synonym: "Phosphatidyl-N-dimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1,2-diacyl-sn-glycero-3-phospho-(N-dimethyl)-ethanolamine" RELATED [SUBMITTER:]
synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:60262
name: 1-sn-phosphatidylethanolamine
def: "The members of the class of phosphatidylethanolamines which have the L-glycero-1-phosphate (D-glycero-3-phosphate) configuration." []
synonym: "1-sn-phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "L-2,3-diacylglycero-1-phosphoethanolamine" RELATED [ChEBI:]
synonym: "3-D-phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "L-2,3-diacylglycero-1-phosphoethanolamines" RELATED [ChEBI:]
synonym: "D-3-phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "D-1,2-diacylglycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamines" RELATED [ChEBI:]
synonym: "L-1-phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "L-1-phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "D-1,2-diacylglycero-3-phosphoethanolamines" RELATED [ChEBI:]
synonym: "1-L-phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "1-L-phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "D-3-phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "3-D-phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:60285
name: dioleoyl phosphatidylethanolamine
def: "A phosphatidylethanolamine in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "1,2-dioleoylphosphatidylethanolamine" RELATED [ChEBI:]
synonym: "DOPEA" RELATED [ChemIDplus:]
synonym: "DOPE" RELATED [ChEBI:]
synonym: "Dioleoylphosphatidylethanolamine" RELATED [ChemIDplus:]
synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dioleoyl phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "C41H78NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWRBNPKJOOWZPW-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:60286
name: 1-palmitoyl-2-oleoyl phosphatidylethanolamine
def: "A phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively." []
synonym: "POPE" RELATED [ChemIDplus:]
synonym: "2-oleoyl-1-palmitoylphosphatidylethanolamine" RELATED [ChEBI:]
synonym: "1-Palmitoyl-2-oleoylphosphatidylethanolamine" RELATED [ChemIDplus:]
synonym: "2-oleoyl-1-palmitoyl phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Pops" RELATED [ChemIDplus:]
synonym: "C39H76NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHQVHHIBKUMWTI-ZCXUNETKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:60287
name: 1-oleoyl phosphatidylethanolamine
def: "A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl." []
synonym: "MOPE" RELATED [ChEBI:]
synonym: "monooleoyl phosphatidylethanolamine" RELATED [ChEBI:]
synonym: "monooleoylphosphatidylethanolamine" RELATED [ChEBI:]
synonym: "1-oleoylphosphatidylethanolamine" RELATED [ChEBI:]
synonym: "C23H46NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYVRVRFVLRNJLY-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:17152
name: phosphatidyldi-N-methylethanolamine
alt_id: CHEBI:14798
alt_id: CHEBI:26026
alt_id: CHEBI:8125
is_a: CHEBI:16038

[Term]
id: CHEBI:15958
name: phosphatidyl-N-methylethanolamine
alt_id: CHEBI:14799
alt_id: CHEBI:26027
alt_id: CHEBI:14800
alt_id: CHEBI:8126
def: "A phosphatidylethanolamine in which the amino group is methylated." []
synonym: "phosphatidyl-N-methylethanolamines" RELATED [ChEBI:]
synonym: "Phosphatidyl-N-methylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16038

[Term]
id: CHEBI:35766
name: glycerophosphoserine
synonym: "glycerophosphoserines" RELATED [ChEBI:]
is_a: CHEBI:37739
relationship: is_conjugate_acid_of CHEBI:61931

[Term]
id: CHEBI:52565
name: acylglycerophosphoserine
synonym: "acylglycerophosphoserines" RELATED [ChEBI:]
is_a: CHEBI:35766

[Term]
id: CHEBI:52603
name: 1-acyl-sn-glycero-3-phosphoserine
alt_id: CHEBI:52566
alt_id: CHEBI:52559
def: "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position." []
synonym: "L-alpha-lysophosphatidylserine" RELATED [ChEBI:]
synonym: "lysophosphatidylserine" RELATED [ChEBI:]
synonym: "1-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:]
synonym: "{[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]hydroxyphosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octadecanoyl-2-lyso-phosphatidylserine" RELATED [SUBMITTER:]
synonym: "LPS" RELATED [SUBMITTER:]
synonym: "C6H10NO9PR" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52565

[Term]
id: CHEBI:52649
name: 1-O-oleoyl-sn-glycero-3-phosphoserine
def: "An sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position." []
synonym: "1-oleoyl-sn-glycero-3-phosphoserine" RELATED [ChEBI:]
synonym: "O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H46NO9P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZWNYZVVZXZRRH-YFKVPUFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52603

[Term]
id: CHEBI:37646
name: 2-acyl-sn-glycero-3-phosphoserine
alt_id: CHEBI:19440
alt_id: CHEBI:986
synonym: "2-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:]
synonym: "2-Acyl-sn-glycero-3-phosphoserine" EXACT [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OC[C@@H](CO)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52565

[Term]
id: CHEBI:18303
name: phosphatidyl-L-serine
alt_id: CHEBI:26041
alt_id: CHEBI:14801
alt_id: CHEBI:8137
def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of serine." []
synonym: "phosphatidyl-L-serines" RELATED [ChEBI:]
synonym: "C8H12NO10PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCC(COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58436
is_a: CHEBI:52565

[Term]
id: CHEBI:11750
name: 3-sn-phosphatidyl-L-serine
def: "A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." []
synonym: "1-D-phosphatidyl-L-serine" RELATED [ChEBI:]
synonym: "3-sn-phosphatidyl-L-serines" RELATED [KEGG COMPOUND:]
synonym: "3-O-sn-phosphatidyl-L-serine" RELATED [KEGG COMPOUND:]
synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI:]
synonym: "1,2-diacyl-sn-glycerol 3-phospho-L-serine" RELATED [LIPID MAPS:]
synonym: "L-alpha-phosphatidylserine" RELATED [ChEBI:]
synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18303
relationship: is_conjugate_acid_of CHEBI:57262

[Term]
id: CHEBI:34086
name: \{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}serine
def: "A 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position." []
synonym: "1-Palmitoyl-2-oleoylphosphatidylserine" RELATED [ChemIDplus:]
synonym: "1-Palmitoyl-2-oleoyl-glycero-3-phosphoserine" RELATED [ChemIDplus:]
synonym: "O-(hydroxy{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl]oxy}phosphoryl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Palmitoyl-2-oleoylglycero-3-phosphoserine" RELATED [ChemIDplus:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine" RELATED [KEGG COMPOUND:]
synonym: "C40H76NO10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIWCYIUQAVBPGV-DAQGAKHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11750

[Term]
id: CHEBI:60568
name: 1,2-dioleoyl-sn-glycero-3-[phospho-L-serine]
def: "A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "1,2-Dlps" RELATED [ChemIDplus:]
synonym: "DOPSE" RELATED [ChemIDplus:]
synonym: "1,2-Dioleoyl-sn-glycero-3-phosphoserine" RELATED [ChemIDplus:]
synonym: "Dioleoyl phosphatidylserine" RELATED [ChemIDplus:]
synonym: "PS(18:1(9Z)/18:1(9Z))" RELATED [LIPID MAPS:]
synonym: "1,2-Dioleoylphosphatidylserine" RELATED [ChemIDplus:]
synonym: "O-[({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DOPS" RELATED [ChEBI:]
synonym: "C42H78NO10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTBFLCSPLLEDEM-JIDRGYQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:11750

[Term]
id: CHEBI:60264
name: 1-sn-phosphatidyl-L-serine
def: "A class of glycerophospholipids in which a (2S)-2,3-diacylglycerol phosphate group is esterified by condensation with the alcoholic hydroxy group of L-serine." []
synonym: "D-3-phosphatidyl-L-serine" RELATED [ChEBI:]
synonym: "L-1-phosphatidyl-L-serine" RELATED [ChEBI:]
synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18303

[Term]
id: CHEBI:62087
name: 1,2-dimyristoyl phosphatidyl-L-serine
def: "A phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl." []
synonym: "dimyristoyl phosphatidylserine" RELATED [ChEBI:]
synonym: "1,2-Dimyristoyl-sn-glycero-3-phosphorylserine" RELATED [ChemIDplus:]
synonym: "O-[{[(2S)-2,3-bis(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H66NO10P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKJDWDLHIOUPPL-CONSDPRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18303

[Term]
id: CHEBI:35774
name: CDP-glycerols
is_a: CHEBI:37739

[Term]
id: CHEBI:16371
name: CDP-acylglycerol
alt_id: CHEBI:3267
alt_id: CHEBI:13267
alt_id: CHEBI:20866
def: "A CDP-glycerol compound having an acyl substituent on its primary hydroxyl group." []
synonym: "5'-O-[{[{[(2R)-3-acyloxy-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDPacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C13H20N3O14P2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57751
is_a: CHEBI:35774

[Term]
id: CHEBI:17962
name: CDP-diacylglycerol
alt_id: CHEBI:13269
alt_id: CHEBI:3269
alt_id: CHEBI:13256
alt_id: CHEBI:20868
def: "A CDP-glycerol having unspecified acyl groups (most commonly fatty acyl groups) at the 1- and 2-positions." []
synonym: "cytidine 5'-(3-{1-[(2S)-2,3-bis(acyloxy)propyl]} trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-DAG" RELATED [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "CDPdiacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "CDP-1,2-diacylglycerol" RELATED [KEGG COMPOUND:]
synonym: "CDP-diacylglycerols" RELATED [ChEBI:]
synonym: "C14H19N3O15P2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
is_a: CHEBI:35774
relationship: is_conjugate_acid_of CHEBI:58332

[Term]
id: CHEBI:34046
name: 1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate
is_a: CHEBI:17962

[Term]
id: CHEBI:34077
name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate
is_a: CHEBI:17962

[Term]
id: CHEBI:16337
name: phosphatidic acid
alt_id: CHEBI:14795
alt_id: CHEBI:26023
alt_id: CHEBI:8122
def: "A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids." []
synonym: "phosphatidic acids" RELATED [ChEBI:]
synonym: "phosphatidic acid" EXACT [UniProt:]
synonym: "3-sn-Phosphatidate" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidate" RELATED [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphatidic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H7O8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37739
relationship: is_conjugate_acid_of CHEBI:57739

[Term]
id: CHEBI:29089
name: 1,2-diacyl-sn-glycerol 3-phosphate
alt_id: CHEBI:11149
alt_id: CHEBI:18879
def: "An sn-glycerol 3-phosphate compound having unspecified O-acyl groups at the 1- and 2-positions." []
synonym: "1,2-diacyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "C5H7O8PR2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26706
is_a: CHEBI:16337
relationship: is_conjugate_acid_of CHEBI:58608

[Term]
id: CHEBI:34078
name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-phosphate
is_a: CHEBI:29089

[Term]
id: CHEBI:34081
name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate
is_a: CHEBI:29089

[Term]
id: CHEBI:26025
name: phosphatidyl group
def: "An acyl group derived from a phosphatidic acid." []
synonym: "Ptd" RELATED [IUPAC:]
synonym: "1,2-diacyl-sn-glycero(3)phospho" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphatidyl" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:60427
name: dioleoyl phosphatidic acid
def: "A phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl." []
synonym: "PA(18:1/18:1)[U]" RELATED [LIPID MAPS:]
synonym: "DOPA" RELATED [ChEBI:]
synonym: "PA(18:1(9Z)/18:1(9Z))[U]" RELATED [LIPID MAPS:]
synonym: "1,2-Dioleoyl-sn-glycero-3-phosphate" RELATED [ChemIDplus:]
synonym: "Dioleoylphosphatidic acid" RELATED [ChemIDplus:]
synonym: "3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dioleoylglycerol-3-phosphate" RELATED [ChEBI:]
synonym: "C39H73O8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHUWZNTUIIFHAS-CLFAGFIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16337

[Term]
id: CHEBI:62085
name: dimyristoyl phosphatidic acid
def: "A phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl." []
synonym: "3-(phosphonooxy)propane-1,2-diyl ditetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimyristoylphosphatidic acid" RELATED [ChemIDplus:]
synonym: "Tetradecanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:]
synonym: "1-((Phosphonooxy)methyl)ethylene dimyristate" RELATED [ChemIDplus:]
synonym: "C31H61O8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZSITQMWYBNPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16337

[Term]
id: CHEBI:16961
name: monoacylglycerol phosphate
alt_id: CHEBI:36570
alt_id: CHEBI:6606
alt_id: CHEBI:14542
def: "Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid." []
synonym: "lysophospholipids" RELATED [ChEBI:]
synonym: "monoacylglycerol phosphates" RELATED [ChEBI:]
synonym: "Lysophospholipid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:26707
is_a: CHEBI:37739

[Term]
id: CHEBI:62838
name: 1-oleoyl-sn-glycerol 2,3-cyclic phosphate
def: "A 1-acyl-sn-glycerol 2,3-cyclic phosphate having oleoyl as the 1-O-acyl group." []
synonym: "1-oleyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:]
synonym: "1-oleoyl-cyclic phosphatidic acid" RELATED [LIPID MAPS:]
synonym: "[(4R)-2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]methyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(9Z-octadecenoyl)-sn-glycero-2,3-cyclic phosphate" RELATED [LIPID MAPS:]
synonym: "CPA(18:1(9Z))" RELATED [LIPID MAPS:]
synonym: "1-O-oleoyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:]
synonym: "1-O-oleyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:]
synonym: "cLPA(18:1)" RELATED [LIPID MAPS:]
synonym: "C21H39O6P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUUIRLHAEZAVCP-GDCKJWNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16961
is_a: CHEBI:62839

[Term]
id: CHEBI:62839
name: 1-acyl-sn-glycerol 2,3-cyclic phosphate
def: "A monoacylglycerol phosphate that consists of sn-glycerol 2,3-cyclic phosphate bearing an acyl group at position 1." []
synonym: "1-acyl-sn-glycerol 2,3-cyclic phosphates" RELATED [ChEBI:]
synonym: "1-O-acyl-sn-glycerol 2,3-cyclic phosphate" RELATED [ChEBI:]
synonym: "1-O-acyl-sn-glycerol 2,3-cyclic phosphates" RELATED [ChEBI:]
synonym: "C6H6O6PR" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)OC[C@@H](COC([*])=O)O1" RELATED SMILES [ChEBI:]
is_a: CHEBI:16961

[Term]
id: CHEBI:17088
name: acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:2460
alt_id: CHEBI:22224
alt_id: CHEBI:13726
synonym: "acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "acyl-sn-glycerol 3-phosphate" EXACT [UniProt:]
is_a: CHEBI:16961
is_a: CHEBI:26706

[Term]
id: CHEBI:37296
name: 1-alkyl-2-acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:597
alt_id: CHEBI:19007
is_a: CHEBI:17088
is_a: CHEBI:22329

[Term]
id: CHEBI:17555
name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate
alt_id: CHEBI:19003
alt_id: CHEBI:594
alt_id: CHEBI:11241
alt_id: CHEBI:11237
synonym: "(2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-alkyl-2-acetyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [UniProt:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58191
is_a: CHEBI:37296

[Term]
id: CHEBI:16975
name: 1-acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:590
alt_id: CHEBI:11227
alt_id: CHEBI:18993
synonym: "lysophosphatidic acid" RELATED [ChEBI:]
synonym: "1-acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "1-Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COC([*])=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57970
is_a: CHEBI:17088

[Term]
id: CHEBI:15799
name: 1-palmitoyl-sn-glycerol 3-phosphate
alt_id: CHEBI:11279
alt_id: CHEBI:19078
alt_id: CHEBI:664
def: "A 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate" RELATED [ChEBI:]
synonym: "1-Palmitoylglycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C19H39O7P" RELATED FORMULA [ChEBI:]
synonym: "C19H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNDYKPRNFWPPFU-GOSISDBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975
relationship: is_conjugate_acid_of CHEBI:57518

[Term]
id: CHEBI:62833
name: 1-myristoyl-sn-glycerol 3-phosphate
def: "A 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-myristoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-myristoyl lysophosphatidic acid" RELATED [ChEBI:]
synonym: "PA(14:0/0:0)" RELATED [LIPID MAPS:]
synonym: "1-tetradecanoylglycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-tetradecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-O-tetradecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-myristoyl LPA" RELATED [ChEBI:]
synonym: "myristoyl lysophosphatidic acid" RELATED [ChEBI:]
synonym: "1-myristoylglycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-myristoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl myristate" RELATED [IUPAC:]
synonym: "C17H35O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAZBDRGXCKPVJU-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975

[Term]
id: CHEBI:62834
name: 1-linoleyl-sn-glycerol 3-phosphate
def: "A 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group." []
synonym: "1-linoleylglycerol 3-phosphate" RELATED [ChEBI:]
synonym: "PA(18:2(9Z,12Z)/0:0)" RELATED [LIPID MAPS:]
synonym: "1-O-linoleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate" RELATED [LIPID MAPS:]
synonym: "1-linoleyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-linoleyl lysophosphatidic acid" RELATED [ChEBI:]
synonym: "C21H39O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQTAMPRZFOOEEP-KKFOGOCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975

[Term]
id: CHEBI:62835
name: 1-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate
def: "A 1-acyl-sn-glycerol 3-phosphate having 18-mercaptooctadecanoyl as the 1-O-acyl group." []
synonym: "1-O-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl 18-sulfanyloctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(18-mercaptooctadecanoyl)-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "1-(18-mercaptooctadecanoyl)glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-(18-mercaptooctadecanoyl) lysophosphatidic acid" RELATED [ChEBI:]
synonym: "C21H43O7PS" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43O7PS/c22-20(19-28-29(24,25)26)18-27-21(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-30/h20,22,30H,1-19H2,(H2,24,25,26)/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHYDDPWHIAPIOG-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975
is_a: CHEBI:29256

[Term]
id: CHEBI:62837
name: 1-oleoyl-sn-glycerol 3-phosphate
def: "A 1-acyl-sn-glycerol 3-phosphate having oleoyl as the 1-O-acyl group." []
synonym: "1-oleoyl lysophosphatidic acid" RELATED [HMDB:]
synonym: "1-O-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "Lysophosphatidic acid(18:1w9/0:0)" RELATED [HMDB:]
synonym: "LysoPA(18:1w9/0:0)" RELATED [HMDB:]
synonym: "1-oleyllysophosphatidic acid" RELATED [HMDB:]
synonym: "1-O-oleoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-Oleoyl-sn-glycero-3-phosphate" RELATED [LIPID MAPS:]
synonym: "LysoPA(18:1)" RELATED [HMDB:]
synonym: "1-oleoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "1-oleyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "LPA(18:1w9/0:0)" RELATED [HMDB:]
synonym: "LPA(18:1n9/0:0)" RELATED [HMDB:]
synonym: "LysoPA(18:1(9Z)/0:0)" RELATED [HMDB:]
synonym: "Lysophosphatidic acid(18:1n9/0:0)" RELATED [HMDB:]
synonym: "1-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-oleoylglycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [LIPID MAPS:]
synonym: "PA(18:1/0:0)" RELATED [LIPID MAPS:]
synonym: "Lysophosphatidic acid(18:1)" RELATED [HMDB:]
synonym: "LPA(18:1(9Z)/0:0)" RELATED [HMDB:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "18:1 LPA" RELATED [ChEBI:]
synonym: "Lysophosphatidic acid(18:1/0:0)" RELATED [HMDB:]
synonym: "Monooleylphosphatidic acid" RELATED [HMDB:]
synonym: "LPA(18:1/0:0)" RELATED [HMDB:]
synonym: "LPA(18:1)" RELATED [HMDB:]
synonym: "1-oleylglycerol 3-phosphate" RELATED [ChEBI:]
synonym: "C21H41O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRGQSWVCFNIUNZ-GDCKJWNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975

[Term]
id: CHEBI:62840
name: 1-lauroyl-sn-glycerol 3-phosphate
def: "A 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl dodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-lauroyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "1-O-dodecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "PA(12:0/0:0)" RELATED [LIPID MAPS:]
synonym: "1-lauroyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "1-dodecanoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl laurate" RELATED [IUPAC:]
synonym: "LPA(12:0/0:0)" RELATED [LIPID MAPS:]
synonym: "1-dodecanoyl-glycero-3-phosphate" RELATED [LIPID MAPS:]
synonym: "1-dodecanoyl-sn-glycerol 3-phosphate" RELATED [ChEBI:]
synonym: "C15H31O7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STTKJLVEXMKLNA-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16975

[Term]
id: CHEBI:17936
name: 2-acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:19441
alt_id: CHEBI:11500
alt_id: CHEBI:987
is_a: CHEBI:17088

[Term]
id: CHEBI:36571
name: prenylglycerol phosphate
synonym: "prenylglycerol phosphates" RELATED [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:24232
name: geranylgeranylglycerol 1-phosphate
synonym: "geranylgeranylglycerol 1-phosphates" RELATED [ChEBI:]
is_a: CHEBI:36571
is_a: CHEBI:26707

[Term]
id: CHEBI:16266
name: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate
alt_id: CHEBI:11416
alt_id: CHEBI:871
alt_id: CHEBI:19305
def: "A geranylgeranylglycerol 1-phosphate that has formula C43H73O6P." []
synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [UniProt:]
synonym: "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C43H73O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-RQZHECMVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57707
is_a: CHEBI:24232

[Term]
id: CHEBI:50725
name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate
def: "The 2,3-bis-O-(geranylgeranyl)- derivative of sn-glycerol 1-phosphate." []
synonym: "(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:]
synonym: "C43H73O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-MVFIEKMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16266
relationship: is_conjugate_acid_of CHEBI:58837

[Term]
id: CHEBI:50726
name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol
def: "A nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage." []
synonym: "CDP-2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:]
synonym: "5'-O-[{[{[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H85N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCAZOLWWPLSROK-DXHGDTBASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58838
is_a: CHEBI:47784

[Term]
id: CHEBI:48869
name: 3-O-(geranylgeranyl)glycerol 1-phosphate
def: "A geranylgeranylglycerol 1-phosphate that has formula C23H41O6P." []
synonym: "2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H41O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-FLPKSHQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24232

[Term]
id: CHEBI:48868
name: sn-1-O-(geranylgeranyl)glycerol 3-phosphate
def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." []
synonym: "(2R)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H41O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-IGQSPZABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48869

[Term]
id: CHEBI:16206
name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate
alt_id: CHEBI:12845
alt_id: CHEBI:10644
alt_id: CHEBI:12846
alt_id: CHEBI:26694
def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." []
synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C23H41O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-UAQSTNRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48869
relationship: is_conjugate_acid_of CHEBI:57677

[Term]
id: CHEBI:36567
name: glycerophosphonolipid
synonym: "glycerophosphonolipids" RELATED [ChEBI:]
is_a: CHEBI:35741
is_a: CHEBI:36568

[Term]
id: CHEBI:37731
name: diacylglycerol 2-aminoethylphosphonate
alt_id: CHEBI:23661
alt_id: CHEBI:4482
synonym: "diacylglycerol 2-aminoethylphosphonates" RELATED [ChEBI:]
is_a: CHEBI:36567

[Term]
id: CHEBI:34085
name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate)
is_a: CHEBI:37731

[Term]
id: CHEBI:27980
name: diacylglycerol 2-trimethylaminoethylphosphonate
alt_id: CHEBI:4483
alt_id: CHEBI:23662
synonym: "diacylglycerol 2-trimethylaminoethylphosphonates" RELATED [ChEBI:]
is_a: CHEBI:36567

[Term]
id: CHEBI:34084
name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate)
is_a: CHEBI:27980

[Term]
id: CHEBI:19000
name: 1-alkenyl-2-acylglycerol
is_a: CHEBI:35741

[Term]
id: CHEBI:36594
name: 1-alkylglycerol
alt_id: CHEBI:19018
alt_id: CHEBI:18982
is_a: CHEBI:35741

[Term]
id: CHEBI:19052
name: 1-hydroxyalkyl-sn-glycerols
is_a: CHEBI:36594

[Term]
id: CHEBI:36727
name: 1-alkyl-2,3-diacylglycerol
is_a: CHEBI:35741

[Term]
id: CHEBI:18979
name: 1-alkyl-2-acetyl-3-acyl-sn-glycerol
is_a: CHEBI:36727

[Term]
id: CHEBI:19009
name: 1-alkyl-2-acylglycerol
is_a: CHEBI:35741

[Term]
id: CHEBI:16291
name: 1-alkyl-2-acetyl-sn-glycerol
alt_id: CHEBI:11240
alt_id: CHEBI:18980
alt_id: CHEBI:596
alt_id: CHEBI:11497
alt_id: CHEBI:19006
def: "A 1-alkyl-2-acylglycerol having acetyl as the acyl substituent." []
synonym: "1-alkyl-2-acetyl-sn-glycerols" RELATED [ChEBI:]
synonym: "1-alkyl-2-acetyl-sn-glycerol" EXACT [UniProt:]
synonym: "1-Alkyl-2-acetyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "2-Acetyl-1-alkyl-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@@H](CO)CO[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:19009

[Term]
id: CHEBI:37812
name: dialkylglycerol
synonym: "dialkylglycerols" RELATED [ChEBI:]
is_a: CHEBI:35741

[Term]
id: CHEBI:34227
name: 2,3-di-O-phytanyl-sn-glycerol
is_a: CHEBI:37812

[Term]
id: CHEBI:34606
name: caldarchaeol
is_a: CHEBI:37812

[Term]
id: CHEBI:52576
name: alkyldiacylglycerol
def: "A glycerol compound having one alkyl substituent and two acyl substituents on its hydroxy groups." []
synonym: "alkyldiacylglycerols" RELATED [ChEBI:]
is_a: CHEBI:35741

[Term]
id: CHEBI:52644
name: 2-O-decyl-1,3-di-O-stearoylglycerol
def: "An alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position." []
synonym: "2-(decyloxy)propane-1,3-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-decyl-1,3-distearoylglycerol" RELATED [ChEBI:]
synonym: "C49H96O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTQBFRLXJHHRMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52576

[Term]
id: CHEBI:52577
name: alk-1-enylacylglycerol
def: "A glycerol compound having alk-1-enyl and acyl substituents on its hydroxy groups." []
synonym: "alk-1-enylacylglycerols" RELATED [ChEBI:]
is_a: CHEBI:35741

[Term]
id: CHEBI:16903
name: 1-O-(alk-1-enyl)-2-O-acylglycerol
alt_id: CHEBI:593
alt_id: CHEBI:11232
def: "An alk-1-enylacylglycerol compound having the alk-1-enyl group at position 1 and the acyl group at position 2." []
synonym: "1-O-(alk-1-enyl)-2-O-acylglycerols" RELATED [ChEBI:]
synonym: "1-Alkenyl-2-acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4R4" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO\\C=C\\[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:52577

[Term]
id: CHEBI:52949
name: cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol
def: "A 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position." []
synonym: "1-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propan-2-yl octadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H74O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\\C=C/CCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,35,38,40H,3-16,18,20-32,34,36-37H2,1-2H3/b19-17-,35-33-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYZMEQIXKKGYKR-CHAYHAMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16903

[Term]
id: CHEBI:9119
name: serpentine
def: "An indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16." []
synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate" RELATED [IUPAC:]
synonym: "Serpentine (alkaloid)" RELATED [KEGG COMPOUND:]
synonym: "Serpentine" EXACT [KEGG COMPOUND:]
synonym: "(4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide" RELATED [IUPAC:]
synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium" RELATED [ChemIDplus:]
synonym: "C21H20N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYTGDNHDOZPMIW-VBNZEHGJSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35638
is_a: CHEBI:38958
is_a: CHEBI:38063
is_a: CHEBI:33308
is_a: CHEBI:35285

[Term]
id: CHEBI:63092
name: methyl purine-6-carboxylate
def: "Purine bearing a methoxycarbonyl substituent at position 6." []
synonym: "purine-6-caboxylic acid methyl ester" RELATED [ChEBI:]
synonym: "methyl 9H-purine-6-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HILMMWCZVHCJNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:33308

[Term]
id: CHEBI:63176
name: methyl 9-(alpha-D-galactosyloxy)nonanoate
def: "A carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol." []
synonym: "methyl 9-(alpha-D-galactopyranosyloxy)nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(methoxycarbonyl)nonyl alpha-D-galactoside" RELATED [ChEBI:]
synonym: "C16H30O8" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJZBQHWSENWEMY-CHUNWDLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46953
is_a: CHEBI:33308

[Term]
id: CHEBI:51277
name: thioester
def: "A compound of general formula RC(=O)SR'." []
synonym: "thio ester" RELATED [ChEBI:]
synonym: "thioesters" RELATED [ChEBI:]
synonym: "thiol ester" RELATED [ChEBI:]
synonym: "[*]C(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:36586
is_a: CHEBI:26959

[Term]
id: CHEBI:51280
name: S-methyl thioacetate
alt_id: CHEBI:38533
alt_id: CHEBI:51279
def: "A thioester that has formula C3H6OS." []
synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanethiol acetate" RELATED [ChemIDplus:]
synonym: "methyl thioacetate" RELATED [ChemIDplus:]
synonym: "thioacetic acid S-methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "methylthioacetate" RELATED [ChemIDplus:]
synonym: "ethanethioic acid, S-methyl ester" RELATED [ChemIDplus:]
synonym: "CH3C(O)SCH3" RELATED [NIST Chemistry WebBook:]
synonym: "methyl ethanethioate" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CSC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OATSQCXMYKYFQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51277

[Term]
id: CHEBI:38534
name: 1-(methylsulfanyl)acetaldoxime
def: "An aldoxime that has formula C3H7NOS." []
synonym: "Methyl N-hydroxyacetimidothioate" RELATED [ChemIDplus:]
synonym: "Methomyl oxime" RELATED [ChemIDplus:]
synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(Methylthio)acetaldoxime" RELATED [ChemIDplus:]
synonym: "1-(Methylthio)acetaldehyde oxime" RELATED [ChemIDplus:]
synonym: "Methyl thioacetohydroxamate" RELATED [ChemIDplus:]
synonym: "Methyl N-hydroxyethanimidothioate" RELATED [ChemIDplus:]
synonym: "C3H7NOS" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYEVWCPZVQACAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:17984
name: acyl-CoA
alt_id: CHEBI:13802
alt_id: CHEBI:22223
alt_id: CHEBI:13727
alt_id: CHEBI:2455
def: "A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid." []
synonym: "Acyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C22H35N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:51277
relationship: is_conjugate_acid_of CHEBI:58342

[Term]
id: CHEBI:52135
name: steroidal acyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any steroidal carboxylic acid." []
synonym: "steroidal acylcoenzyme A" RELATED [ChEBI:]
synonym: "steroidal acyl-coenzyme A" RELATED [ChEBI:]
synonym: "steroidal acyl-CoAs" RELATED [ChEBI:]
synonym: "steroidal acyl-coenzyme As" RELATED [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:23197
name: cholestanoyl-CoA
def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestan-26-oic acid." []
synonym: "cholestanoyl-coenzyme As" RELATED [ChEBI:]
synonym: "cholestanoyl-CoAs" RELATED [ChEBI:]
synonym: "cholestanoyl-coenzyme A" RELATED [ChEBI:]
is_a: CHEBI:52135

[Term]
id: CHEBI:27458
name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:20213
alt_id: CHEBI:1691
def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A." []
synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C48H80N7O21P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXHZOQNODUPJKC-YZBUYOTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23197

[Term]
id: CHEBI:27379
name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:20214
alt_id: CHEBI:1693
def: "A cholestanoyl-CoA formed by thioester linkage between  3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C48H78N7O21P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWLXQJGPNLCTLM-YFXOTMPNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58507
is_a: CHEBI:23197

[Term]
id: CHEBI:28533
name: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
alt_id: CHEBI:1704
alt_id: CHEBI:20229
def: "A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A." []
synonym: "3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWTJBRPOHKIMDT-MVFHLHSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23197

[Term]
id: CHEBI:23203
name: cholestenoyl-CoA
def: "A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid." []
synonym: "cholestenoyl-CoAs" RELATED [ChEBI:]
synonym: "cholestenoyl-coenzyme A" RELATED [ChEBI:]
synonym: "cholestenoyl-coenzyme As" RELATED [ChEBI:]
is_a: CHEBI:52135

[Term]
id: CHEBI:27505
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
alt_id: CHEBI:20217
alt_id: CHEBI:1695
def: "A cholestenoyl-CoA that has formula C48H78N7O20P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVDPWQVOSKJUES-SQEGORTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23203

[Term]
id: CHEBI:52432
name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA that has formula C48H78N7O20P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H78N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVDPWQVOSKJUES-JMOYVIBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27505
relationship: is_conjugate_acid_of CHEBI:59879

[Term]
id: CHEBI:27393
name: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
alt_id: CHEBI:1705
alt_id: CHEBI:20230
def: "A cholestenoyl-CoA that has formula C48H78N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C48H78N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEBZZAWTQNNGPK-ZAVIOYSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23203

[Term]
id: CHEBI:23218
name: choloyl-CoAs
def: "A steroidal acyl-CoA formed by thioester formation between coenzyme A and any cholic acid." []
synonym: "cholyl-coenzyme A" RELATED [ChEBI:]
synonym: "choloyl-CoA" RELATED [ChEBI:]
synonym: "cholyl-CoA" RELATED [ChEBI:]
synonym: "choloyl-coenzyme As" RELATED [ChEBI:]
is_a: CHEBI:52135

[Term]
id: CHEBI:18206
name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA
alt_id: CHEBI:11516
alt_id: CHEBI:1009
alt_id: CHEBI:19464
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid." []
synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A" RELATED [ChEBI:]
synonym: "2-Amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [ChEBI:]
synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [ChEBI:]
synonym: "C28H43N8O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNGNJOBQFRZLRY-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58410

[Term]
id: CHEBI:27639
name: (E)-2-benzylidenesuccinyl-CoA
alt_id: CHEBI:10948
alt_id: CHEBI:4731
alt_id: CHEBI:21124
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid." []
synonym: "(trans)-2-benzylidenesuccinyl-coenzyme A" RELATED [ChEBI:]
synonym: "(trans)-2-benzylidenesuccinyl-CoA" RELATED [ChEBI:]
synonym: "(E)-2-benzylidenesuccinyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-Benzylidenesuccinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "E-Phenylitaconyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C32H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIZCKPNGZPENDV-RUCZCKOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58519

[Term]
id: CHEBI:15463
name: cinnamoyl-CoA
alt_id: CHEBI:3712
alt_id: CHEBI:13995
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid." []
synonym: "beta-phenylacryloyl-CoA" RELATED [ChEBI:]
synonym: "beta-phenylacryloyl-coenzyme A" RELATED [ChEBI:]
synonym: "benzylideneacetyl-CoA" RELATED [ChEBI:]
synonym: "3-phenylacryloyl-CoA" RELATED [ChEBI:]
synonym: "3-phenylprop-2-enoyl-coenzyme A" RELATED [ChEBI:]
synonym: "benzylideneacetyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnamoyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-phenylacryloyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cinnamoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C30H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-FUEUKBNZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57324
is_a: CHEBI:17984

[Term]
id: CHEBI:10956
name: (E)-cinnamoyl-CoA
def: "The (E)-isomer of cinnamoyl-CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-cinnamoyl-CoA" EXACT [UniProt:]
synonym: "Cinnamoyl-coenzyme A" RELATED [ChemIDplus:]
synonym: "Coenzyme A, S-(3-phenyl-2-propenoate), (E)-" RELATED [ChemIDplus:]
synonym: "C30H42N7O17P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-KZKUDURGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15463
relationship: is_conjugate_acid_of CHEBI:57252

[Term]
id: CHEBI:11010
name: (R)-phenyllactoyl-CoA
def: "An acyl-CoA having (R)-phenyllactoyl as the S-acyl group." []
synonym: "(R)-3-phenyllactyl-coenzyme A" RELATED [ChEBI:]
synonym: "(R)-phenyllactoyl-coenzyme A" RELATED [ChEBI:]
synonym: "(R)-3-phenyllactyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKMUDVUPQINOSF-NHZRKUKBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57254
is_a: CHEBI:17984

[Term]
id: CHEBI:15502
name: 5-hydroxythiophene-2-carbonyl-CoA
alt_id: CHEBI:2130
alt_id: CHEBI:20594
alt_id: CHEBI:12141
def: "An acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A." []
synonym: "S-(5-hydroxythiophene-2-carbonyl)-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxythiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxythiophene-2-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "5-Hydroxythiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H38N7O18P3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVBINDTXSDBAEW-ITIYDSSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57358

[Term]
id: CHEBI:15542
name: thiophene-2-carbonyl-CoA
alt_id: CHEBI:26972
alt_id: CHEBI:15238
alt_id: CHEBI:9562
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophene-2-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "Thiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H38N7O17P3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APTYNAZODMUFPO-CITAKDKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57395

[Term]
id: CHEBI:27610
name: cyclohexa-2,5-diene-1-carbonyl-CoA
alt_id: CHEBI:4006
alt_id: CHEBI:23462
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-2,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohex-2,5-dienecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "Cyclohex-2,5-diene-1-formyl-CoA" RELATED [ChEBI:]
synonym: "Cyclohex-2,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:]
synonym: "cyclohex-2,5-dienecarboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "cyclohexa-2,5-diene-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cyclohex-2,5-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHVYLQATKJQWLV-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:28005
name: cyclohex-1-ene-1-carbonyl-CoA
alt_id: CHEBI:23461
alt_id: CHEBI:4005
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid." []
synonym: "Cyclohex-1-enecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohex-1-ene-1-formyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cyclohex-1-ene-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "cyclohex-1-ene-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cyclohex-1-enecarboxyl-CoA" RELATED [UM-BBD:]
synonym: "Cyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTTZSBMCHSFQSJ-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:28443
name: cyclohexa-1,4-diene-1-carbonyl-CoA
alt_id: CHEBI:23459
alt_id: CHEBI:4004
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohex-1,4-diene-1-carbonyl-CoA" RELATED [UM-BBD:]
synonym: "Cyclohex-1,4-dienecarbonyl-CoA" RELATED [UM-BBD:]
synonym: "cyclohex-1,4-diene-1-carboxyl-coenzyme A" RELATED [ChEBI:]
synonym: "cyclohexa-1,4-diene-1-carbonyl-coenzyme A" RELATED [ChEBI:]
synonym: "Cyclohex-1,4-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBFPJXYSCWCOLU-TYHXJLICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:61940
name: aroyl-CoA
is_a: CHEBI:17984

[Term]
id: CHEBI:28882
name: 2-benzoylsuccinyl-CoA
alt_id: CHEBI:22734
alt_id: CHEBI:3042
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid." []
synonym: "2-benzoylsuccinyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-benzoylsuccinoyl-coenzyme A" RELATED [ChEBI:]
synonym: "2-benzoylsuccinoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzoylsuccinyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "2-Benzoylsuccinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGNPJINSCKFITG-IHEBCORQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:62048
name: haloacyl-CoA
def: "Any acyl-CoA in which the S-acyl component bears one or more halo substituents." []
synonym: "halo-acyl-coenzyme As" RELATED [ChEBI:]
synonym: "halo-acyl-CoA" RELATED [ChEBI:]
synonym: "haloacyl-coenzyme As" RELATED [ChEBI:]
synonym: "haloacyl-coenzyme A" RELATED [ChEBI:]
synonym: "halo-acyl-coenzyme A" RELATED [ChEBI:]
synonym: "haloacyl-CoAs" RELATED [ChEBI:]
synonym: "halo-acyl-CoAs" RELATED [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:62618
name: hydroxyacyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxycarboxylic acid." []
synonym: "hydroxyacyl-coenzyme A" RELATED [ChEBI:]
synonym: "hydroxyacyl-CoAs" RELATED [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:27855
name: L-erythro-3-methylmalyl-CoA
alt_id: CHEBI:6330
alt_id: CHEBI:21284
def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid." []
synonym: "L-erythro-3-methylmalyl-coenzyme A" RELATED [ChEBI:]
synonym: "C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTENCPQKSBPYCM-IGVLTWCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:28202
name: [hydroxy(phenyl)methyl]succinyl-CoA
alt_id: CHEBI:285
alt_id: CHEBI:18835
def: "A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid." []
synonym: "2-(alpha-hydroxybenzyl)succinyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-hydroxybenzyl)succinyl-CoA" RELATED [ChEBI:]
synonym: "[hydroxy(phenyl)methyl]succinyl-coenzyme A" RELATED [ChEBI:]
synonym: "(Hydroxymethylphenyl)succinyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVSQFPLMOLPRDU-ONDZYRKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62618

[Term]
id: CHEBI:49173
name: 2-hydroxy-3-methylacyl-CoA
def: "A hydroxy acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 2-hydroxy-3-methylcarboxylic acid." []
synonym: "alpha-hydroxy-beta-methylacyl-CoA" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-coenzyme As" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-CoA" EXACT [ChEBI:]
synonym: "alpha-hydroxy-beta-methylacyl-coenzyme As" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxy-beta-methylacyl-coenzyme A" RELATED [ChEBI:]
synonym: "alpha-hydroxy-beta-methylacyl-CoAs" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-CoAs" RELATED [ChEBI:]
synonym: "C25H41N7O18P3SR" RELATED FORMULA [ChEBI:]
synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58783
is_a: CHEBI:62618

[Term]
id: CHEBI:37439
name: 3-isopropenylpimeloyl-CoA
alt_id: CHEBI:20091
alt_id: CHEBI:29481
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid." []
synonym: "3-isopropenylpimeloyl-coenzyme A" RELATED [ChEBI:]
synonym: "3-Isopropenylpimelyl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Isopropenylpimelyl-CoA" RELATED [UM-BBD:]
synonym: "3-Isopropenylpimelyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C31H50N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C31H50N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C(CCCC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUBHAICAISWSAN-IHEBCORQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:63251
name: 2-oxepin-2(3H)-ylideneacetyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid." []
synonym: "oxepin-CoA" RELATED [MetaCyc:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[oxepin-2(3H)-ylideneacetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H42N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQZCWPBSHHYCMM-BETJHJQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:63252

[Term]
id: CHEBI:63253
name: 3-oxo-5,6-dehydrosuberyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" RELATED [ChEBI:]
synonym: "C29H44N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFFFDKYRRUVOFP-NOQDIWQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:63255

[Term]
id: CHEBI:63256
name: 3,8-dioxooct-5-enoyl-CoA
def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid." []
synonym: "3,8-dioxo-5,6-dehydrooctanoyl-CoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-5,6-dehydrosuberyl-CoA semialdehyde" RELATED [ChEBI:]
synonym: "C29H44N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYGQIZWAZKPGNV-CECATXLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:63257

[Term]
id: CHEBI:17853
name: S-acetylcysteamine
alt_id: CHEBI:8942
alt_id: CHEBI:12740
alt_id: CHEBI:22031
def: "A thioester that has formula C4H9NOS." []
synonym: "S-(2-aminoethyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Acetylthioethanolamine" RELATED [KEGG COMPOUND:]
synonym: "C4H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51277
relationship: is_conjugate_base_of CHEBI:58295

[Term]
id: CHEBI:27743
name: (+)-2,3-dienoyl fatty acyl thioester
alt_id: CHEBI:18434
alt_id: CHEBI:6
synonym: "(+)-2,3-dienoyl fatty acyl thioesters" RELATED [ChEBI:]
synonym: "(+)-2,3-Dienoyl fatty acyl thioesters" RELATED [KEGG COMPOUND:]
synonym: "C4H3OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]SC(=O)C=C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:51277

[Term]
id: CHEBI:42403
name: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
def: "A thioester that has formula C16H8F3N3O2S." []
synonym: "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" EXACT [PDBeChem:]
synonym: "S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H8F3N3O2S" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNGWUVBXUIDQTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:35727
is_a: CHEBI:37143
is_a: CHEBI:51277

[Term]
id: CHEBI:52477
name: thioacetate ester
def: "A compound of general formula CH3C(=O)SR where R is an organyl group." []
synonym: "thioacetate esters" RELATED [ChEBI:]
synonym: "C2H3OSR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51277

[Term]
id: CHEBI:60317
name: thiolactone
def: "A cyclic thioester of a mercapto carboxylic acid, containing a 1-thiacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." []
synonym: "thiolactones" RELATED [ChEBI:]
is_a: CHEBI:51277
is_a: CHEBI:38106

[Term]
id: CHEBI:60315
name: L-homocysteine thiolactone
def: "A thiolactone arising from formal condensation of the mercapto and carboxylic acid groups of L-homocysteine." []
synonym: "homocysteine thiolactone" RELATED [ChEBI:]
synonym: "(S)-3-aminodihydro-2(3H)-thiophenone" RELATED [ChemIDplus:]
synonym: "(3S)-3-aminodihydrothiophen-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NOS" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CCSC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIWQWJKWBHZMDT-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60317

[Term]
id: CHEBI:11392
name: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA
def: "An adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-D-ribosyl substituent at C-2'." []
synonym: "2'-(5-triphospho-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-(5-triphosphoribosyl)-3'-dephospho-CoA" EXACT [UniProt:]
synonym: "C26H46N7O26P5S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFWZJXFBUKDGOX-JIRKQKIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51277
is_a: CHEBI:37096
relationship: is_conjugate_acid_of CHEBI:61378

[Term]
id: CHEBI:52501
name: 2-hydroxycarbonyl compound
alt_id: CHEBI:13593
alt_id: CHEBI:1149
synonym: "alpha-hydroxycarbonyl compound" RELATED [ChEBI:]
synonym: "2-hydroxycarbonyl compounds" RELATED [ChEBI:]
synonym: "2-Hydroxycarbonyl compound" EXACT [KEGG COMPOUND:]
synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36586

[Term]
id: CHEBI:36598
name: heterone
def: "Organic compounds having an oxygen atom formally doubly bonded to a heteroatom." []
synonym: "heterones" RELATED [ChEBI:]
synonym: "heterone" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterones" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36587

[Term]
id: CHEBI:36599
name: acyclic heterone
is_a: CHEBI:36598

[Term]
id: CHEBI:37195
name: triphenylbismuthane oxide
def: "An organobismuth compound that has formula C18H15BiO." []
synonym: "[BiOPh3]" RELATED [IUPAC:]
synonym: "triphenyl-lambda(5)-bismuthanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenylbismuthane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H5)3Bi=O" RELATED [IUPAC:]
synonym: "oxo(triphenyl)bismuth" RELATED [NIST Chemistry WebBook:]
synonym: "C18H15BiO" RELATED FORMULA [ChEBI:]
synonym: "O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKIJRLXKJQEQGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37198
is_a: CHEBI:37200
is_a: CHEBI:36599

[Term]
id: CHEBI:59656
name: phosphine oxide
def: "Phosphine oxides are organophosphorus compounds with the formula OPR3, where R = alkyl or aryl. They are considered to be the most stable organophosphorus compounds." []
synonym: "phosphine oxides" RELATED [ChEBI:]
synonym: "phosphane oxide" RELATED [ChEBI:]
synonym: "phosphane oxides" RELATED [ChEBI:]
synonym: "OPR3" RELATED FORMULA [ChEBI:]
synonym: "[*]P([*])([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36599

[Term]
id: CHEBI:36601
name: triphenylphosphane oxide
def: "A phosphine oxide that has formula C18H15OP." []
synonym: "triphenylphosphanoxide" RELATED [NIST Chemistry WebBook:]
synonym: "triphenyl phosphine oxide" RELATED [ChemIDplus:]
synonym: "Triphenylphosphanoxid" RELATED [NIST Chemistry WebBook:]
synonym: "triphenyl-lambda(5)-phosphanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenyl phosphorus oxide" RELATED [ChemIDplus:]
synonym: "triphenylphosphane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenylphosphine oxide" RELATED [ChemIDplus:]
synonym: "C18H15OP" RELATED FORMULA [ChEBI:]
synonym: "O=P(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIQMHBFVRAXMOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59656

[Term]
id: CHEBI:36600
name: cyclic heterone
is_a: CHEBI:36598

[Term]
id: CHEBI:36603
name: thiophene oxide
def: "A cyclic heterone that has formula C4H4OS." []
synonym: "thiophene 1-oxide" RELATED [IUPAC:]
synonym: "thiophene oxide" EXACT [IUPAC:]
synonym: "lambda(4)-thiophen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4OS" RELATED FORMULA [ChEBI:]
synonym: "O=s1cccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWRYDHOHXNQTSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36600

[Term]
id: CHEBI:35505
name: hydrate
def: "An addition compound that contains water in weak chemical combination with another compound." []
synonym: "Hydrat" RELATED [ChEBI:]
synonym: "hydrates" RELATED [ChEBI:]
synonym: "hidratos" RELATED [ChEBI:]
synonym: "hidrato" RELATED [ChEBI:]
is_a: CHEBI:35504

[Term]
id: CHEBI:30115
name: aluminium trichloride hexahydrate
def: "A hydrate that has formula AlCl3H12O6." []
synonym: "aluminium chloride hexahydrate" RELATED [ChEBI:]
synonym: "aluminium(III) chloride hexahydrate" RELATED [IUPAC:]
synonym: "aluminum chloride hexahydrate" RELATED [ChemIDplus:]
synonym: "aluminum trichloride hexahydrate" RELATED [ChemIDplus:]
synonym: "aluminium chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl3.6H2O" RELATED [IUPAC:]
synonym: "aluminium trichloride hexahydrate" EXACT [IUPAC:]
synonym: "AlCl3H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGDITNMASUZKPW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:30176
name: disodium perborate hexahydrate
def: "A hydrate that has formula H16B2Na2O14." []
synonym: "Na2[B2(O2)2(OH)4].6H2O" RELATED [ChEBI:]
synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H16B2Na2O14" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCYPYXIRGFEFGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:32150
name: sodium thiosulfate pentahydrate
def: "A hydrate that has formula O3S2.2Na.5H2O." []
synonym: "Na2S2O3.5H2O" RELATED [IUPAC:]
synonym: "thiosulfuric acid, disodium salt, pentahydrate" RELATED [ChemIDplus:]
synonym: "disodium thiosulfate pentahydrate" RELATED [ChemIDplus:]
synonym: "sodium thiosulfate pentahydrate" EXACT [ChemIDplus:]
synonym: "Sodium thiosulfate" RELATED [KEGG COMPOUND:]
synonym: "sodium sulfurothioate--water (1/5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S2.2Na.5H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "H10Na2O8S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PODWXQQNRWNDGD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:32312
name: zinc sulfate heptahydrate
def: "A metal sulfate that has formula O4S.Zn.7H2O." []
synonym: "Zinc sulfate" RELATED [KEGG COMPOUND:]
synonym: "zinc sulfate (1:1) heptahydrate" RELATED [ChemIDplus:]
synonym: "ZnSO4.7H2O" RELATED [IUPAC:]
synonym: "zinc sulfate heptahydrate (1:1:7)" RELATED [ChemIDplus:]
synonym: "zinc(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(2+) sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4S.Zn.7H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "H14O11SZn" RELATED FORMULA [ChEBI:]
synonym: "[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZLVQBNCHSJZPX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:51336

[Term]
id: CHEBI:35511
name: hydrazine hydrate
def: "A hydrate that has formula H6N2O." []
synonym: "hydrazine--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrazine monohydrate" RELATED [ChemIDplus:]
synonym: "Hydrazinium hydroxide" RELATED [ChemIDplus:]
synonym: "Hydrazine hydroxide" RELATED [ChemIDplus:]
synonym: "H6N2O" RELATED FORMULA [ChEBI:]
synonym: "H4N2.H2O" RELATED FORMULA [ChemIDplus:]
synonym: "NN.[H]O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4N2.H2O/c1-2;/h1-2H2;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKDUDTNKRLTJSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:2761
name: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate
def: "An antimony coordination entity that has formula C8H10K2O15Sb2." []
synonym: "Tartox" RELATED [ChemIDplus:]
synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tartrated antimony" RELATED [ChemIDplus:]
synonym: "tartar emetic" RELATED [ChemIDplus:]
synonym: "Antimony potassium tartrate" RELATED [KEGG COMPOUND:]
synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate" RELATED [IUPAC:]
synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:]
synonym: "C8H4O12Sb2.3H2O.2K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBTCZEPSIIFINA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:50007

[Term]
id: CHEBI:31822
name: mercaptopurine hydrate
def: "A hydrate that has formula C5H4N4S.H2O." []
synonym: "6-Mercaptopurine hydrate" RELATED [ChemIDplus:]
synonym: "1,7-dihydro-6H-purine-6-thione monohydrate" RELATED [ChEBI:]
synonym: "6-Mercaptopurine monohydrate" RELATED [ChemIDplus:]
synonym: "Mercaptopurine hydrate" EXACT [KEGG COMPOUND:]
synonym: "1,7-dihydro-6H-purine-6-thione--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,7-dihydro-6H-purine-6-thione hydrate" RELATED [ChEBI:]
synonym: "mercaptopurine monohydrate" RELATED [ChEBI:]
synonym: "C5H4N4S.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H6N4OS" RELATED FORMULA [ChEBI:]
synonym: "O.S=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFFQYWAAEWLHJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31332
name: caffeine monohydrate
def: "A hydrate that has formula C8H10N4O2.H2O." []
synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate" RELATED [ChemIDplus:]
synonym: "C8H10N4O2.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "C8H12N4O3" RELATED FORMULA [ChEBI:]
synonym: "O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCHGOKZNRDAXEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31300
name: bosentan hydrate
def: "A hydrate that has formula C27H29N5O6S.H2O." []
synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H29N5O6S.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "C27H31N5O7S" RELATED FORMULA [ChEBI:]
synonym: "O.COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTRWVVIEPWAKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53442
name: chromium(3+) trichloride hexahydrate
def: "The hexahydrate of chromium(3+) trichloride." []
synonym: "chromium trichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium trichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3CrH12O6" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJAOOBNHPFKCDR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53542
name: nickel chloride hexahydrate
def: "A hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6." []
synonym: "nickel chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel(II) chloride, hexahydrate" RELATED [ChemIDplus:]
synonym: "Nickel chloride hexahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel chloride hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel dichloride hexahydrate" RELATED [ChemIDplus:]
synonym: "Cl2H12NiO6" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LAIZPRYFQUWUBN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:53757
name: ziprasidone mesylate trihydrate
def: "The methanesulfonate trihydrate salt of ziprasidone." []
synonym: "Ziprasidone mesylate hydrate" RELATED [KEGG DRUG:]
synonym: "Ziprasidone mesylate" RELATED [KEGG DRUG:]
synonym: "C22H31ClN4O7S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLQZEFFFIUHSJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505
is_a: CHEBI:38037

[Term]
id: CHEBI:4026
name: cyclophosphamide hydrate
def: "The monohydrate of cyclophosphamide." []
synonym: "(+-)-2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide monohydrate" RELATED [ChemIDplus:]
synonym: "1-Bis(2-chloroethyl)amino-1-oxo-2-aza-5-oxaphosphoridine monohydrate" RELATED [ChemIDplus:]
synonym: "N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorin-2-amine, 2-oxide monohydrate" RELATED [ChemIDplus:]
synonym: "(Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 monohydrate" RELATED [ChemIDplus:]
synonym: "cyclophosphamide" RELATED INN [ChemIDplus:]
synonym: "2-(Bis(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphocyclohexane 2-oxide monohydrate" RELATED [ChemIDplus:]
synonym: "2-(Di(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphacyclohexane-2-oxide monohydrate" RELATED [ChemIDplus:]
synonym: "Cyclophosphamide" RELATED [KEGG DRUG:]
synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester monohydrate" RELATED [ChemIDplus:]
synonym: "N,N-Bis(beta-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide monohydrate" RELATED [ChemIDplus:]
synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclophosphamide monohydrate" RELATED [ChemIDplus:]
synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17Cl2N2O3P" RELATED FORMULA [ChEBI:]
synonym: "C7H15Cl2N2O2P.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O.ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWOQRKCAHTVFLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:58994
name: (+)-catechin monohydrate
def: "The monohydrate of (+)-catechin." []
synonym: "Catechin hydrate" RELATED [ChEBI:]
synonym: "(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate" RELATED [ChemIDplus:]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16O7" RELATED FORMULA [ChEBI:]
synonym: "O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFUMQWOJBVNKLR-NQQJLSKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:31642
name: gadodiamide hydrate
def: "The hydrate of gadodiamide." []
synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)" RELATED [IUPAC:]
synonym: "Omniscan" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate" RELATED [IUPAC:]
synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gadodiamide hydrate" EXACT [KEGG COMPOUND:]
synonym: "gadodiamidum" RELATED INN [ChemIDplus:]
synonym: "gadodiamida" RELATED INN [ChemIDplus:]
synonym: "Gadodiamide" RELATED [KEGG COMPOUND:]
synonym: "C16H28GdN5O9" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPCLDSMKWNNKOM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730
is_a: CHEBI:35505

[Term]
id: CHEBI:59495
name: cidofovir dihydrate
def: "The dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." []
synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate" RELATED [IUPAC:]
synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((S)-3-hydroxy-2-(phosphonomethoxy)propyl)cytosine dihydrate" RELATED [ChemIDplus:]
synonym: "(((S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)phosphonic acid, dihydrate" RELATED [ChemIDplus:]
synonym: "cidofovir" RELATED INN [ChemIDplus:]
synonym: "cidofovir hydrate" RELATED [ChemIDplus:]
synonym: "C8H18N3O8P" RELATED FORMULA [ChEBI:]
synonym: "O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPKARFMSZDBYQF-ILKKLZGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59809
name: docetaxel trihydrate
def: "The trihydrate form of  docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer." []
synonym: "docetaxel" RELATED INN [ChemIDplus:]
synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate" RELATED [ChEBI:]
synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate" RELATED [ChEBI:]
synonym: "C43H59NO17" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCDIRYDKECHIPE-QHEQPUDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:59902
name: entecavir hydrate
def: "The monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B." []
synonym: "9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate" RELATED [ChemIDplus:]
synonym: "entecavir monohydrate" RELATED [ChEBI:]
synonym: "2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "entecavir" RELATED [ChemIDplus:]
synonym: "C12H17N5O4" RELATED FORMULA [ChEBI:]
synonym: "O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXPVEXCTPGULBZ-WQYNNSOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:60787
name: (S)-timolol hemihydrate
def: "A hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol." []
synonym: "timolol hemihydrate" RELATED [ChEBI:]
synonym: "timolol.0.5H2O" RELATED [ChEBI:]
synonym: "timolol" RELATED INN [ChemIDplus:]
synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol--water (2/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Betimol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C26H50N8O7S2" RELATED FORMULA [ChEBI:]
synonym: "O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWBNMYSKRDRHAT-RCWTXCDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35505

[Term]
id: CHEBI:29412
name: oxonium
def: "An oxygen hydride that has formula H3O." []
synonym: "H3O(+)" RELATED [IUPAC:]
synonym: "oxonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OH3](+)" RELATED [MolBase:]
synonym: "Hydronium cation" RELATED [NIST Chemistry WebBook:]
synonym: "Hydronium ion" RELATED [ChemIDplus:]
synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O" RELATED FORMULA [ChEBI:]
synonym: "[H][O+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O/h1H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
relationship: is_conjugate_acid_of CHEBI:15377
is_a: CHEBI:50313

[Term]
id: CHEBI:30197
name: diaquahydrogen(1+)
def: "An oxygen hydride that has formula H5O2." []
synonym: "diaquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5O2(+)" RELATED [NIST Chemistry WebBook:]
synonym: "[H(OH2)2](+)" RELATED [IUPAC:]
synonym: "H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[H+][O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O2/c1-3-2/h1-2H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBSGOCLVQAVBDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693

[Term]
id: CHEBI:29192
name: hydrogenperoxide(1-)
def: "An oxygen hydride that has formula HO2." []
synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOO anion" RELATED [NIST Chemistry WebBook:]
synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2(-)" RELATED [IUPAC:]
synonym: "[HO2](-)" RELATED [ChEBI:]
synonym: "HOO(-)" RELATED [ChEBI:]
synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogenperoxide(1-)" EXACT [IUPAC:]
synonym: "HO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
relationship: is_conjugate_base_of CHEBI:16240

[Term]
id: CHEBI:29793
name: hydridodioxygen(1+)
def: "An oxygen hydride that has formula HO2." []
synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HO2](+)" RELATED [ChEBI:]
synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2(+)" RELATED [IUPAC:]
synonym: "HOO(+)" RELATED [ChEBI:]
synonym: "HO2" RELATED FORMULA [ChEBI:]
synonym: "[H][O+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693
relationship: is_conjugate_acid_of CHEBI:15379

[Term]
id: CHEBI:30490
name: tetrahydridooxygen(2+)
def: "An oxygen hydride that has formula H4O." []
synonym: "oxidanediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O(2+)" RELATED [IUPAC:]
synonym: "[OH4](2+)" RELATED [ChEBI:]
synonym: "tetrahydridooxygen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O" RELATED FORMULA [ChEBI:]
synonym: "[H][O++]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O/h1H4/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZZABXNMZJTEGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693

[Term]
id: CHEBI:50557
name: diaquaoxonium
def: "An oxygen hydride that has formula H7O3." []
synonym: "diaquaoxonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[H][O+]([H])[H][O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H7O3/c1-4-3-5-2/h3H,1-2H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCRQMEINLDAQHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33693

[Term]
id: CHEBI:33535
name: sulfur hydride
synonym: "sulfur hydrides" RELATED [ChEBI:]
synonym: "sulphur hydrides" RELATED [ChEBI:]
synonym: "sulfur hydride" EXACT [ChEBI:]
synonym: "hydrides of sulfur" RELATED [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:36902

[Term]
id: CHEBI:16136
name: hydrogen sulfide
alt_id: CHEBI:45489
alt_id: CHEBI:5787
alt_id: CHEBI:24639
alt_id: CHEBI:43058
alt_id: CHEBI:14414
alt_id: CHEBI:13356
def: "A hydracid that has formula H2S." []
synonym: "hydrogen sulphide" RELATED [ChemIDplus:]
synonym: "acide sulfhydrique" RELATED [ChemIDplus:]
synonym: "hydrogen monosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "dihydrogen monosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogene sulfure" RELATED [ChemIDplus:]
synonym: "dihydrogen sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfure d'hydrogene" RELATED [ChEBI:]
synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SH2]" RELATED [MolBase:]
synonym: "Schwefelwasserstoff" RELATED [ChemIDplus:]
synonym: "H2S" RELATED [IUPAC:]
synonym: "Hydrogen sulfide" EXACT [KEGG COMPOUND:]
synonym: "H2S" RELATED [KEGG COMPOUND:]
synonym: "Hydrogen-sulfide" RELATED [KEGG COMPOUND:]
synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem:]
synonym: "H2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]S[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:29919
relationship: is_conjugate_base_of CHEBI:30488
is_a: CHEBI:37176

[Term]
id: CHEBI:29830
name: sulfanediyl group
synonym: "sulfenyl" RELATED [ChEBI:]
synonym: "-S-" RELATED [IUPAC:]
synonym: "thio" RELATED [ChEBI:]
synonym: "sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29833
name: thioxo group
synonym: "sulfanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioxo" RELATED [IUPAC:]
synonym: "=S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29917
name: thiol group
alt_id: CHEBI:26821
alt_id: CHEBI:29916
synonym: "sulphydryl group" RELATED [ChEBI:]
synonym: "Merkaptogruppe" RELATED [ChEBI:]
synonym: "HS-" RELATED [IUPAC:]
synonym: "Mercaptogruppe" RELATED [ChEBI:]
synonym: "Sulfhydrylgruppe" RELATED [ChEBI:]
synonym: "mercapto group" RELATED [ChEBI:]
synonym: "Thiolgruppe" RELATED [ChEBI:]
synonym: "sulfhydryl group" RELATED [ChEBI:]
synonym: "thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SH" RELATED [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29256
name: thiol
alt_id: CHEBI:9556
alt_id: CHEBI:13696
alt_id: CHEBI:26969
def: "A thiol is a compound having the structure RSH (where R is not H). Thiols are also known by the term 'mercaptans' (abandoned by IUPAC)." []
synonym: "RSH" RELATED [IUPAC:]
synonym: "thiols" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercaptans" RELATED [ChEBI:]
synonym: "Merkaptan" RELATED [ChEBI:]
synonym: "Thiol" EXACT [KEGG COMPOUND:]
synonym: "Mercaptan" RELATED [KEGG COMPOUND:]
synonym: "thiols" RELATED [ChEBI:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:38933
name: 3-aminopropane-1-thiol
def: "A thiol that has formula C3H9NS." []
synonym: "3-amino-1-propanethiol" RELATED [ChemIDplus:]
synonym: "3-aminopropanethiol" RELATED [ChemIDplus:]
synonym: "3-aminopropane-1-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercaptopropylamine" RELATED [ChemIDplus:]
synonym: "homocysteamine" RELATED [ChemIDplus:]
synonym: "C3H9NS" RELATED FORMULA [ChEBI:]
synonym: "NCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYGAMTQMILRCCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29256

[Term]
id: CHEBI:16696
name: 3-methylthiopropylamine
alt_id: CHEBI:11862
alt_id: CHEBI:20142
alt_id: CHEBI:1609
def: "A derivative of propylamine having a methylmercapto group at the 3-position." []
synonym: "3-(methylthio)-1-propanamine" RELATED [ChemIDplus:]
synonym: "3-(methylsulfanyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylthiopropylamine" EXACT [ChemIDplus:]
synonym: "3-Methylthiopropanamine" RELATED [KEGG COMPOUND:]
synonym: "C4H11NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57866
is_a: CHEBI:32877

[Term]
id: CHEBI:15625
name: S-adenosylmethioninamine
alt_id: CHEBI:22035
alt_id: CHEBI:8947
alt_id: CHEBI:10906
alt_id: CHEBI:12743
alt_id: CHEBI:12762
def: "The S-adenosyl derivative of methioninamine." []
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium" RELATED [IUPAC:]
synonym: "(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Adenosyl-3-methylthiopropylamine" RELATED [ChemIDplus:]
synonym: "S-adenosylmethioninamine" EXACT [JCBN:]
synonym: "S-Adenosylmethioninamine" EXACT [KEGG COMPOUND:]
synonym: "(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt" RELATED [KEGG COMPOUND:]
synonym: "C14H23N6O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUNBITIXDCPNSD-LSRJEVITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830
is_a: CHEBI:22260
relationship: is_conjugate_base_of CHEBI:57443

[Term]
id: CHEBI:48498
name: thiophenol
def: "A thiol that has formula C6H6S." []
synonym: "phenyl mercaptan" RELATED [ChemIDplus:]
synonym: "Phenylthiol" RELATED [ChemIDplus:]
synonym: "mercaptobenzene" RELATED [ChemIDplus:]
synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6S" RELATED FORMULA [ChEBI:]
synonym: "Sc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMVRSNDYEFQCLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29256

[Term]
id: CHEBI:48499
name: phenylsulfanyl group
synonym: "phenylthio" RELATED [IUPAC:]
synonym: "C6H5-S-" RELATED [IUPAC:]
synonym: "C6H5S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:2208
name: purine-6-thiol
def: "A thiol that has formula C5H4N4S." []
synonym: "1,7-Dihydro-6H-purine-6-thione" RELATED [ChemIDplus:]
synonym: "3H-Purine-6-thiol" RELATED [ChemIDplus:]
synonym: "6-MP" RELATED [ChemIDplus:]
synonym: "7H-purine-6-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:]
synonym: "C5H4N4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Sc1ncnc2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17258
is_a: CHEBI:29256

[Term]
id: CHEBI:34292
name: 2-sulfanyl-1,3-benzothiazole
alt_id: CHEBI:282886
def: "1,3-Benzothiazole substituted at the 2-position with a sulfanyl group." []
synonym: "Captax" RELATED [KEGG COMPOUND:]
synonym: "MBT" RELATED [ChEBI:]
synonym: "1,3-benzothiazole-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Benzothiazol-2-yl hydrosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "2-Benzothiazolethiol" RELATED [ChemIDplus:]
synonym: "Mercaptobenzothiazole" RELATED [ChemIDplus:]
synonym: "2-Mercaptobenzothiazole" RELATED [KEGG COMPOUND:]
synonym: "Benzothiazole-2-thiol" RELATED [ChEMBL:]
synonym: "C7H5NS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Sc1nc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:29256

[Term]
id: CHEBI:53576
name: pyrimidine-2-thiol
def: "Pyrimidine substituted at C-2 by a sulfanyl group." []
synonym: "2-Mercaptopyrimidine" RELATED [ChemIDplus:]
synonym: "2-Pyrimidinethiol" RELATED [NIST Chemistry WebBook:]
synonym: "pyrimidine-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiopyrimidine" RELATED [ChemIDplus:]
synonym: "C4H4N2S" RELATED FORMULA [ChEBI:]
synonym: "Sc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBCQSNAFLVXVAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:29256

[Term]
id: CHEBI:45223
name: pyridine-2-thiol
def: "Pyridine substituted at C-2 by a sulfanyl group." []
synonym: "2-Mercaptopyridine" RELATED [ChemIDplus:]
synonym: "pyridine-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Pyridinethiol" RELATED [ChemIDplus:]
synonym: "2-PYRIDINETHIOL" RELATED [PDBeChem:]
synonym: "C5H5NS" RELATED FORMULA [ChEBI:]
synonym: "Sc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHMDPDGBKYUEMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:29256

[Term]
id: CHEBI:59722
name: thioenol
def: "An alkenethiol; the term refers specifically to vinylic thiols, which have the structure HSCR=CR'R''." []
synonym: "thioenols" RELATED [ChEBI:]
synonym: "alkenethiols" RELATED [ChEBI:]
is_a: CHEBI:29256

[Term]
id: CHEBI:59723
name: prop-1-ene-1-thiol
def: "The thioenol of propene." []
synonym: "1-propenethiol" RELATED [ChEBI:]
synonym: "allyl mercaptan" RELATED [ChEBI:]
synonym: "propene-1-thiol" RELATED [ChEBI:]
synonym: "C3H6S" RELATED FORMULA [ChEBI:]
synonym: "CC=CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIZGKEIRSQLIBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59722
relationship: has_parent_hydride CHEBI:16052

[Term]
id: CHEBI:61338
name: bacillithiol
def: "A thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid." []
synonym: "(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H22N2O10S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHNHELGKNQMNGF-AOQKXWSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:29256

[Term]
id: CHEBI:17141
name: cysteamine
alt_id: CHEBI:41923
alt_id: CHEBI:14060
alt_id: CHEBI:15235
alt_id: CHEBI:4049
alt_id: CHEBI:23506
def: "A thiol that has formula C2H7NS." []
synonym: "2-amino-1-ethanethiol" RELATED [NIST Chemistry WebBook:]
synonym: "MEA" RELATED [ChemIDplus:]
synonym: "beta-aminoethylthiol" RELATED [NIST Chemistry WebBook:]
synonym: "mercaptamine" RELATED INN [ChEBI:]
synonym: "2-aminoethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-MEA" RELATED [NIST Chemistry WebBook:]
synonym: "mercaptaminum" RELATED INN [ChEBI:]
synonym: "mercaptamina" RELATED INN [ChEBI:]
synonym: "2-AMINO-ETHANETHIOL" RELATED [PDBeChem:]
synonym: "beta-Mercaptoethylamine" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoethanethiol" RELATED [KEGG COMPOUND:]
synonym: "Cysteamine" EXACT [KEGG COMPOUND:]
synonym: "beta-Aminoethanethiol" RELATED [KEGG COMPOUND:]
synonym: "Thioethanolamine" RELATED [KEGG COMPOUND:]
synonym: "beta-mercaptoethylamine" RELATED [ChEBI:]
synonym: "2-aminoethanethiol" RELATED [ChEBI:]
synonym: "beta-aminoethanethiol" RELATED [ChEBI:]
synonym: "C2H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58029
is_a: CHEBI:29256

[Term]
id: CHEBI:47908
name: alkanethiol
alt_id: CHEBI:2585
alt_id: CHEBI:13812
alt_id: CHEBI:22328
def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." []
synonym: "alkanethiols" RELATED [ChEBI:]
synonym: "Alkyl thiol" RELATED [KEGG COMPOUND:]
synonym: "alkyl thiol" RELATED [UniProt:]
synonym: "alkyl thiols" RELATED [ChEBI:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:29256

[Term]
id: CHEBI:46599
name: (2S)-2-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}propane-1-thiol
is_a: CHEBI:38338
is_a: CHEBI:47908

[Term]
id: CHEBI:41218
name: mercaptoethanol
alt_id: CHEBI:6766
alt_id: CHEBI:41215
def: "An alkanethiol that has formula C2H6OS." []
synonym: "2-sulfanylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-mercaptoethanol" RELATED [ChEBI:]
synonym: "Mercaptoethanol" EXACT [KEGG COMPOUND:]
synonym: "Thioglycol" RELATED [KEGG COMPOUND:]
synonym: "2-Mercaptoethanol" RELATED [KEGG COMPOUND:]
synonym: "BETA-MERCAPTOETHANOL" RELATED [PDBeChem:]
synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:47908

[Term]
id: CHEBI:16007
name: methanethiol
alt_id: CHEBI:14586
alt_id: CHEBI:6814
alt_id: CHEBI:25225
def: "An alkanethiol that has formula CH4S." []
synonym: "Methylmercaptan" RELATED [KEGG COMPOUND:]
synonym: "Methanethiol" EXACT [KEGG COMPOUND:]
synonym: "CH4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4S/c1-2/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47908

[Term]
id: CHEBI:48563
name: methylsulfanyl group
synonym: "methylthio group" RELATED [ChEBI:]
synonym: "methylsulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylthio" RELATED [IUPAC:]
synonym: "CH3-S-" RELATED [IUPAC:]
synonym: "CH3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:9566
name: thioridazine
def: "A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position." []
synonym: "Malloryl" RELATED BRAND_NAME [IUPHAR:]
synonym: "Thioridazin" RELATED [DrugBank:]
synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:]
synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:]
synonym: "Mallorol" RELATED BRAND_NAME [DrugBank:]
synonym: "thioridazine" RELATED INN [ChemIDplus:]
synonym: "thioridazinum" RELATED INN [ChemIDplus:]
synonym: "Mellaril-S" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "tioridazina" RELATED INN [ChemIDplus:]
synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:]
synonym: "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine" RELATED [IUPHAR:]
synonym: "Meleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Mellerets" RELATED BRAND_NAME [IUPHAR:]
synonym: "Melleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Sonapax" RELATED BRAND_NAME [DrugBank:]
synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "C21H26N2S2" RELATED FORMULA [KEGG DRUG:]
synonym: "CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLBQZWRITKRQQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:26151

[Term]
id: CHEBI:8473
name: propane-1-thiol
def: "An alkanethiol that has formula C3H8S." []
synonym: "Thiopropyl alcohol" RELATED [ChemIDplus:]
synonym: "n-Thiopropyl alcohol" RELATED [ChemIDplus:]
synonym: "Propanethiol" RELATED [KEGG COMPOUND:]
synonym: "1-Mercaptopropane" RELATED [ChemIDplus:]
synonym: "1-Propyl mercaptan" RELATED [ChemIDplus:]
synonym: "1-Propylmercaptan" RELATED [ChemIDplus:]
synonym: "Propane-1-thiol" EXACT [KEGG COMPOUND:]
synonym: "Propylthiol" RELATED [ChemIDplus:]
synonym: "n-Propyl mercaptan" RELATED [ChemIDplus:]
synonym: "propane-1-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Propylthiol" RELATED [ChemIDplus:]
synonym: "Propyl mercaptan" RELATED [KEGG COMPOUND:]
synonym: "n-Propylmercaptan" RELATED [ChemIDplus:]
synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47908

[Term]
id: CHEBI:8474
name: propane-2-thiol
def: "An alkanethiol that has formula C3H8S." []
synonym: "Isopropyl mercaptan" RELATED [KEGG COMPOUND:]
synonym: "2-Propanethiol" RELATED [KEGG COMPOUND:]
synonym: "1-Methylethanethiol" RELATED [ChemIDplus:]
synonym: "2-Propanethiol" RELATED [ChemIDplus:]
synonym: "Isopropylmercaptan" RELATED [ChemIDplus:]
synonym: "Isopropylthiol" RELATED [ChemIDplus:]
synonym: "2-Mercaptopropane" RELATED [ChemIDplus:]
synonym: "propane-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propylmercaptan" RELATED [ChemIDplus:]
synonym: "Isopropanethiol" RELATED [ChemIDplus:]
synonym: "Isopropyl mercaptan" RELATED [ChemIDplus:]
synonym: "Propane-2-thiol" EXACT [KEGG COMPOUND:]
synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47908

[Term]
id: CHEBI:38625
name: 2-(ethylsulfanyl)ethanethiol
def: "An alkanethiol that has formula C4H10S2." []
synonym: "2-ethylthioethanethiol" RELATED [ChemIDplus:]
synonym: "2-(ethylthio)ethanethiol" RELATED [ChemIDplus:]
synonym: "2-(ethylsulfanyl)ethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10S2" RELATED FORMULA [ChEBI:]
synonym: "CCSCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYQVQZXLTJHEKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47908
is_a: CHEBI:22327

[Term]
id: CHEBI:38624
name: demeton-S-methyl
def: "An organothiophosphate insecticide that has formula C6H15O3PS2." []
synonym: "phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DSM" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-dimethyl S-ethylmercaptoethyl thiophosphate" RELATED [ChemIDplus:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate" RELATED [ChemIDplus:]
synonym: "C6H15O3PS2" RELATED FORMULA [ChEBI:]
synonym: "CCSCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEBQKRLKWNIYKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38962
name: thiometon
def: "An organothiophosphate insecticide that has formula C6H15O2PS3." []
synonym: "O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M 81" RELATED [ChemIDplus:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:]
synonym: "Ekatin" RELATED [ChemIDplus:]
synonym: "Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:]
synonym: "C6H15O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCCSP(=S)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPASCBHCTNRLRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38829
name: (ethylsulfanyl)methanethiol
def: "An alkanethiol that has formula C3H8S2." []
synonym: "(ethylsulfanyl)methanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "formaldehyde ethyl dithiohemiacetal" RELATED [ChEBI:]
synonym: "C3H8S2" RELATED FORMULA [ChEBI:]
synonym: "CCSCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRQFYSHDLYCPRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327
is_a: CHEBI:47908

[Term]
id: CHEBI:38764
name: phorate
def: "An organothiophosphate insecticide that has formula C7H17O2PS3." []
synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" RELATED [ChemIDplus:]
synonym: "Thimet" RELATED [ChemIDplus:]
synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" RELATED [IUPAC:]
synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" RELATED [ChemIDplus:]
synonym: "C7H17O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCSCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BULVZWIRKLYCBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:23853
name: dithiol
synonym: "dithiols" RELATED [ChEBI:]
is_a: CHEBI:29256

[Term]
id: CHEBI:34363
name: biphenyl-4,4'-dithiol
def: "A dithiol that has formula C12H10S2." []
synonym: "[1,1'-biphenyl]-4,4'-dithiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,1'-biphenyl)-4,4'-dithiol" RELATED [ChemIDplus:]
synonym: "4,4'-Dimercaptobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "4,4'-Thiobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "4,4'-Biphenyldithiol" RELATED [KEGG COMPOUND:]
synonym: "C12H10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Sc1ccc(cc1)-c1ccc(S)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRPKUXAKHIINGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23853
is_a: CHEBI:22888

[Term]
id: CHEBI:32670
name: iminodimethanethiol
def: "A dithiol that has formula C2H7NS2." []
synonym: "di(thiomethyl)amine" RELATED [ChEBI:]
synonym: "HS-CH2-NH-CH2-SH" RELATED [ChEBI:]
synonym: "iminodimethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7NS2" RELATED FORMULA [ChEBI:]
synonym: "SCNCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23853

[Term]
id: CHEBI:888
name: 2,3-disulfanylpropane-1-sulfonic acid
def: "A dithiol that has formula C3H8O3S3." []
synonym: "2,3-Dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:]
synonym: "2,3-disulfanylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dimercaptopropan-1-sulfonsaeure" RELATED [ChemIDplus:]
synonym: "(+-)-2,3-dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:]
synonym: "DMPS" RELATED [KEGG COMPOUND:]
synonym: "DL-2,3-Dimercaptopropane-1-sulfonic acid" RELATED [ChemIDplus:]
synonym: "2,3-Dimercaptopropane-1-sulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "C3H8O3S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)CC(S)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLVSRWOIZZXQAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
is_a: CHEBI:23853

[Term]
id: CHEBI:44864
name: propane-1,3-dithiol
def: "A dithiol that has formula C3H8S2." []
synonym: "1,3-propanedimercaptan" RELATED [ChemIDplus:]
synonym: "trimethylenedithioglycol" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylenedithiol" RELATED [NIST Chemistry WebBook:]
synonym: "dithiotrimethyleneglycol" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylene dimercaptan" RELATED [NIST Chemistry WebBook:]
synonym: "propane-1,3-dithiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-PROPANEDITHIOL" RELATED [PDBeChem:]
synonym: "1,3-dimercaptopropane" RELATED [ChemIDplus:]
synonym: "C3H8S2" RELATED FORMULA [ChEBI:]
synonym: "SCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23853

[Term]
id: CHEBI:37858
name: sulfenic acid
def: "A sulfur oxoacid that has formula H2OS." []
synonym: "sulfanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SH(OH)]" RELATED [IUPAC:]
synonym: "hydridohydroxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfensaeure" RELATED [ChEBI:]
synonym: "HSOH" RELATED [IUPAC:]
synonym: "sulfenic acid" EXACT [IUPAC:]
synonym: "sulphenic acid" RELATED [ChEBI:]
synonym: "H2OS" RELATED FORMULA [ChEBI:]
synonym: "[H]OS[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2OS/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16136
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:37859

[Term]
id: CHEBI:51333
name: sulfenic acid derivative
synonym: "sulfenic acid derivative" EXACT [ChEBI:]
synonym: "derivatives of sulfenic acid" RELATED [ChEBI:]
synonym: "sulfenic acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:51334
name: SO-thioperoxol
alt_id: CHEBI:37860
alt_id: CHEBI:51332
def: "Organic derivatives of sulfenic acid in which the sulfeno group is linked directly to carbon." []
synonym: "SO-thioperoxols" RELATED [ChEBI:]
synonym: "SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfenic acids" RELATED [IUPAC:]
synonym: "organosulfenic acids" RELATED [ChEBI:]
synonym: "HOSR" RELATED FORMULA [ChEBI:]
synonym: "OS[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:37864
is_a: CHEBI:51333

[Term]
id: CHEBI:37866
name: phenylsulfanol
def: "A SO-thioperoxol that has formula C6H6OS." []
synonym: "benzene-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PhSOH" RELATED [IUPAC:]
synonym: "benzenesulfenic acid" RELATED [IUPAC:]
synonym: "C6H6OS" RELATED FORMULA [ChEBI:]
synonym: "OSc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBADVBNRRHVIAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51334

[Term]
id: CHEBI:48272
name: methylsulfanol
def: "A SO-thioperoxol that has formula CH4OS." []
synonym: "methanesulfenic acid" RELATED [NIST Chemistry WebBook:]
synonym: "methane-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-S-OH" RELATED [IUPAC:]
synonym: "S-methyl thiohydroperoxide" RELATED [IUPAC:]
synonym: "CH4OS" RELATED FORMULA [ChEBI:]
synonym: "CSO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4OS/c1-3-2/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLGWYKOEXANHJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51334

[Term]
id: CHEBI:30487
name: trihydridosulfur(.)
def: "A sulfur hydride that has formula H3S." []
synonym: "lambda(4)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SH3](.)" RELATED [ChEBI:]
synonym: "H3S(.)" RELATED [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3S/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPMPBVVOGACAKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535

[Term]
id: CHEBI:30488
name: sulfonium
def: "An onium cation that has formula H3S." []
synonym: "H3S(+)" RELATED [IUPAC:]
synonym: "[SH3](+)" RELATED [ChEBI:]
synonym: "H3S+" RELATED [NIST Chemistry WebBook:]
synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphonium" RELATED [ChEBI:]
synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S/h1H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:16136
is_a: CHEBI:26830
is_a: CHEBI:50313

[Term]
id: CHEBI:36945
name: sulfaniumyl group
synonym: "sulfaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SH2(+)" RELATED [IUPAC:]
synonym: "H2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30489
name: trihydridosulfate(1-)
def: "A sulfur hydride that has formula H3S." []
synonym: "H3S(-)" RELATED [IUPAC:]
synonym: "trihydridosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SH3](-)" RELATED [ChEBI:]
synonym: "sulfanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3S/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXFIIAJCQFUWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535

[Term]
id: CHEBI:29919
name: hydrosulfide
def: "A sulfur hydride that has formula HS." []
synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS anion" RELATED [NIST Chemistry WebBook:]
synonym: "hydrosulfide" EXACT [IUPAC:]
synonym: "hydrogen sulfide" RELATED [UniProt:]
synonym: "HS(-)" RELATED [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S/h1H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_base_of CHEBI:16136
relationship: is_conjugate_acid_of CHEBI:15138

[Term]
id: CHEBI:29831
name: sulfido group
synonym: "-S(-)" RELATED [IUPAC:]
synonym: "sulfido" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29918
name: sulfanylium
def: "A sulfur hydride that has formula HS." []
synonym: "sulfanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS(+)" RELATED [IUPAC:]
synonym: "HS+" RELATED [NIST Chemistry WebBook:]
synonym: "hydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HS/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSVBMMRCPHEJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535

[Term]
id: CHEBI:30604
name: disulfanide
def: "A sulfur hydride that has formula HS2." []
synonym: "disulfanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSS(-)" RELATED [IUPAC:]
synonym: "[HS2](-)" RELATED [ChEBI:]
synonym: "HSS anion" RELATED [NIST Chemistry WebBook:]
synonym: "HS2" RELATED FORMULA [ChEBI:]
synonym: "[H]S[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_base_of CHEBI:33114
relationship: is_conjugate_acid_of CHEBI:29396

[Term]
id: CHEBI:29838
name: disulfanidyl group
synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SS(-)" RELATED [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33114
name: disulfane
def: "An inorganic disulfide that has formula H2S2." []
synonym: "dihydrogen disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSSH" RELATED [IUPAC:]
synonym: "bis(hydridosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]SS[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30604
is_a: CHEBI:50425

[Term]
id: CHEBI:29826
name: disulfanediyl group
synonym: "-SS-" RELATED [IUPAC:]
synonym: "disulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithio" RELATED [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30605
name: disulfanyl group
synonym: "disulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSH" RELATED [IUPAC:]
synonym: "HS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:37180
name: tetrahydridosulfur
def: "A sulfur hydride that has formula H4S." []
synonym: "sulfurane" RELATED [ChEBI:]
synonym: "lambda(4)-sulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4S" RELATED FORMULA [ChEBI:]
synonym: "[H]S([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4S/h1H4" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNDHBMUTTTWRJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
is_a: CHEBI:37176

[Term]
id: CHEBI:30609
name: trisulfanide
def: "A sulfur hydride that has formula HS3." []
synonym: "trisulfanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HS3](-)" RELATED [ChEBI:]
synonym: "HSSS(-)" RELATED [IUPAC:]
synonym: "HS3" RELATED FORMULA [ChEBI:]
synonym: "[H]SS[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S3/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_base_of CHEBI:50365
relationship: is_conjugate_acid_of CHEBI:29398

[Term]
id: CHEBI:30610
name: tetrasulfanide
def: "A sulfur hydride that has formula HS4." []
synonym: "[HS4](-)" RELATED [ChEBI:]
synonym: "HSSSS(-)" RELATED [IUPAC:]
synonym: "tetrasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS4" RELATED FORMULA [ChEBI:]
synonym: "[H]SSS[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_base_of CHEBI:50364
relationship: is_conjugate_acid_of CHEBI:29403

[Term]
id: CHEBI:50364
name: tetrasulfane
def: "A sulfur hydride that has formula H2S4." []
synonym: "tetrasulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen tetrasulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S4" RELATED FORMULA [ChEBI:]
synonym: "[H]SSSS[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30610

[Term]
id: CHEBI:30607
name: tetrasulfanyl group
synonym: "-SSSSH" RELATED [IUPAC:]
synonym: "tetrasulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29836
name: tetrasulfanediyl group
synonym: "tetrasulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSSS-" RELATED [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:50365
name: trisulfane
def: "A sulfur hydride that has formula H2S3." []
synonym: "trisulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen trisulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S3" RELATED FORMULA [ChEBI:]
synonym: "[H]SSS[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S3/c1-3-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30609

[Term]
id: CHEBI:30606
name: trisulfanyl group
synonym: "trisulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSSH" RELATED [IUPAC:]
synonym: "HS3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29834
name: trisulfanediyl group
synonym: "trisulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSS-" RELATED [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30611
name: pentasulfanide
def: "A sulfur hydride that has formula HS5." []
synonym: "[HS5](-)" RELATED [ChEBI:]
synonym: "pentasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSSSSS(-)" RELATED [IUPAC:]
synonym: "HS5" RELATED FORMULA [ChEBI:]
synonym: "[H]SSSS[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_base_of CHEBI:50374
relationship: is_conjugate_acid_of CHEBI:45147

[Term]
id: CHEBI:50374
name: pentasulfane
def: "A sulfur hydride that has formula H2S5." []
synonym: "pentasulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diwasserstoffpentasulfid" RELATED [ChEBI:]
synonym: "dihydrogen pentasulfide" RELATED [IUPAC:]
synonym: "H2S5" RELATED FORMULA [ChEBI:]
synonym: "[H]SSSSS[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30611

[Term]
id: CHEBI:30608
name: pentasulfanyl group
synonym: "-SSSSSH" RELATED [IUPAC:]
synonym: "pentasulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:36903
name: selenium hydride
synonym: "selenium hydride" EXACT [ChEBI:]
synonym: "hydrides of selenium" RELATED [ChEBI:]
synonym: "selenium hydrides" RELATED [ChEBI:]
is_a: CHEBI:36902
is_a: CHEBI:26628

[Term]
id: CHEBI:16503
name: selane
alt_id: CHEBI:24638
alt_id: CHEBI:47675
alt_id: CHEBI:9089
def: "A selenium hydride that has formula H2Se." []
synonym: "selane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroselenic acid" RELATED [UM-BBD:]
synonym: "[SeH2]" RELATED [IUPAC:]
synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen selenide" RELATED [UniProt:]
synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se" RELATED [IUPAC:]
synonym: "Hydrogen selenide" RELATED [KEGG COMPOUND:]
synonym: "H2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][Se][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Se/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903
relationship: is_conjugate_acid_of CHEBI:29317
relationship: is_conjugate_base_of CHEBI:30485
is_a: CHEBI:37176

[Term]
id: CHEBI:29775
name: selenol group
synonym: "selenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SeH" RELATED [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29317
name: selanide
def: "A selenium hydride that has formula HSe." []
synonym: "HSe(-)" RELATED [IUPAC:]
synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Se/h1H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903
relationship: is_conjugate_base_of CHEBI:16503

[Term]
id: CHEBI:30485
name: selenonium
def: "A selenium hydride that has formula H3Se." []
synonym: "H3Se(+)" RELATED [IUPAC:]
synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeH3](+)" RELATED [ChEBI:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Se/h1H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903
relationship: is_conjugate_acid_of CHEBI:16503
is_a: CHEBI:50313

[Term]
id: CHEBI:30486
name: trihydridoselenate(1-)
def: "A selenium hydride that has formula H3Se." []
synonym: "trihydridoselenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeH3](-)" RELATED [ChEBI:]
synonym: "H3Se(-)" RELATED [IUPAC:]
synonym: "selanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Se/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAYILYKAWAUVDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:30484
name: trihydridoselenium(.)
def: "A selenium hydride that has formula H3Se." []
synonym: "[SeH3](.)" RELATED [ChEBI:]
synonym: "lambda(4)-selanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Se(.)" RELATED [IUPAC:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Se/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRZOLKAWVAVVJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:29774
name: selanylium
def: "A selenium hydride that has formula HSe." []
synonym: "selanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe(+)" RELATED [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
synonym: "[Se+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HSe/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVYQWKJDVCSMKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:30603
name: diselanide
def: "A selenium hydride that has formula HSe2." []
synonym: "diselanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HSe2](-)" RELATED [ChEBI:]
synonym: "HSeSe(-)" RELATED [IUPAC:]
synonym: "HSe2" RELATED FORMULA [ChEBI:]
synonym: "[H][Se][Se-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Se2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:50476
name: diselane
def: "A selenium hydride that has formula H2Se2." []
synonym: "H2Se2" RELATED [IUPAC:]
synonym: "diselane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSeSeH" RELATED [IUPAC:]
synonym: "dihydrogen diselenide" RELATED [IUPAC:]
synonym: "bis(hydridoselenium)(Se--Se)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se2" RELATED FORMULA [ChEBI:]
synonym: "[H][Se][Se][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Se2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:30602
name: diselanyl group
synonym: "diselanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SeSeH" RELATED [IUPAC:]
synonym: "HSe2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:36649
name: tellurium hydride
synonym: "hydrides of tellurium" RELATED [ChEBI:]
synonym: "tellurium hydrides" RELATED [ChEBI:]
synonym: "tellurium hydride" EXACT [ChEBI:]
is_a: CHEBI:33305
is_a: CHEBI:36902

[Term]
id: CHEBI:49907
name: tellane
alt_id: CHEBI:49906
alt_id: CHEBI:30445
def: "A tellurium hydride that has formula H2Te." []
synonym: "hydrogen telluride" RELATED [NIST Chemistry WebBook:]
synonym: "tellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH2]" RELATED [IUPAC:]
synonym: "dihydrogen tellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te" RELATED [IUPAC:]
synonym: "hydrogen tellanide" RELATED [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649
is_a: CHEBI:37176

[Term]
id: CHEBI:30458
name: tellanyl group
synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-TeH" RELATED [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30455
name: tellanediyl group
synonym: "tellanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">Te" RELATED [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30456
name: tellanylidene group
synonym: "=Te" RELATED [IUPAC:]
synonym: "tellanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluroxo" RELATED [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30460
name: tellanide
def: "A tellurium hydride that has formula HTe." []
synonym: "hydrogen(tellanide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH](-)" RELATED [ChEBI:]
synonym: "Tellurium hydride anion" RELATED [NIST Chemistry WebBook:]
synonym: "HTe(-)" RELATED [IUPAC:]
synonym: "tellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te/h1H2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30483
name: trihydridotellurate(1-)
def: "A tellurium hydride that has formula H3Te." []
synonym: "tellanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH3](-)" RELATED [ChEBI:]
synonym: "H3Te(-)" RELATED [IUPAC:]
synonym: "trihydridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Te/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVMUQQFHKKYKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30482
name: telluronium
def: "A tellurium hydride that has formula H3Te." []
synonym: "trihydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te(+)" RELATED [IUPAC:]
synonym: "telluronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH3](+)" RELATED [ChEBI:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te/h1H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30447
name: tellaniumyl group
synonym: "-TeH2(+)" RELATED [IUPAC:]
synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30459
name: tellanylium
def: "A tellurium hydride that has formula HTe." []
synonym: "HTe(+)" RELATED [IUPAC:]
synonym: "[TeH](+)" RELATED [ChEBI:]
synonym: "hydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HTe/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJGCOINDZWXYSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30457
name: tellanyl
def: "A tellurium hydride that has formula HTe." []
synonym: "HTe(.)" RELATED [IUPAC:]
synonym: "(TeH)(.)" RELATED [ChEBI:]
synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium monohydride" RELATED [NIST Chemistry WebBook:]
synonym: "hydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HTe/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRXBBBXKJACONU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:50478
name: ditellane
def: "A tellurium hydride that has formula H2Se2." []
synonym: "HTeTeH" RELATED [IUPAC:]
synonym: "ditellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te2" RELATED [IUPAC:]
synonym: "dihydrogen ditellanide" RELATED [IUPAC:]
synonym: "bis(hydridotellurium)(Te--Te)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se2" RELATED FORMULA [ChEBI:]
synonym: "[H][Te][Te][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30601
name: ditellanyl group
synonym: "-TeTeH" RELATED [IUPAC:]
synonym: "ditellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30600
name: ditellanide
def: "A tellurium hydride that has formula HTe2." []
synonym: "[HTe2](-)" RELATED [ChEBI:]
synonym: "HTeTe(-)" RELATED [IUPAC:]
synonym: "ditellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe2" RELATED FORMULA [ChEBI:]
synonym: "[TeH][Te-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2Te2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30481
name: trihydridotellurium(.)
def: "A tellurium hydride that has formula H3Te." []
synonym: "lambda(4)-tellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te(.)" RELATED [IUPAC:]
synonym: "[TeH3](.)" RELATED [ChEBI:]
synonym: "trihydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Te/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYZKSQXXYHMOMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:50555
name: lambda(4)-tellane
def: "A tellurium hydride that has formula H4Te." []
synonym: "lambda(4)-tellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4Te/h1H4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYADSUHJKDFAEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30444
name: polane
def: "A polonium molecular entity that has formula H2Po." []
synonym: "dihydridopolonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PoH2]" RELATED [IUPAC:]
synonym: "polane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen polonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Po" RELATED [IUPAC:]
synonym: "H2Po" RELATED FORMULA [ChEBI:]
synonym: "[H][Po][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFSDTGZOZPQDCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36917
is_a: CHEBI:36902
is_a: CHEBI:37176

[Term]
id: CHEBI:35881
name: pnictogen hydride
synonym: "pnictogen hydrides" RELATED [ChEBI:]
synonym: "pnictogen hydride" EXACT [ChEBI:]
is_a: CHEBI:33302
is_a: CHEBI:33242

[Term]
id: CHEBI:35106
name: nitrogen hydride
synonym: "nitrogen hydrides" RELATED [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:35881

[Term]
id: CHEBI:29318
name: aminyl
def: "A nitrogen hydride that has formula H2N." []
synonym: "azanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2(.)" RELATED [IUPAC:]
synonym: "dihydridonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminyl" EXACT [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFFNEOEWAXZRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29338
name: azanylium
def: "A nitrogen hydride that has formula H2N." []
synonym: "NH2(+)" RELATED [IUPAC:]
synonym: "dihydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTLMMXDMXKCANI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29340
name: hydridonitrate(2-)
def: "A nitrogen hydride that has formula HN." []
synonym: "azanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "imide" RELATED [IUPAC:]
synonym: "NH(2-)" RELATED [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N--][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN/h1H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZQYTNGKSBCIOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29344
name: hydridonitrogen(1+)
def: "A nitrogen hydride that has formula HN." []
synonym: "azanyliumdiyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH(+)" RELATED [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N][H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCELGLLFWPQDDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29339
name: azanediyl (triplet)
def: "A nitrogen hydride that has formula HN." []
synonym: "hydridonitrogen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH(2.)" RELATED [IUPAC:]
synonym: "azanediyl" RELATED [IUPAC:]
synonym: "NH" RELATED [NIST Chemistry WebBook:]
synonym: "azanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidogen" RELATED [NIST Chemistry WebBook:]
synonym: "nitrene" RELATED [IUPAC:]
synonym: "azanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDCKRJPYJMCOFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:30096
name: diazene
def: "A nitrogen hydride that has formula H2N2." []
synonym: "HN=NH" RELATED [IUPAC:]
synonym: "Diimide" RELATED [NIST Chemistry WebBook:]
synonym: "diazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "N=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:30103

[Term]
id: CHEBI:30106
name: azo group
synonym: "azo" RELATED [IUPAC:]
synonym: "-N=N-" RELATED [IUPAC:]
synonym: "diazene-1,2-diyl" RELATED [IUPAC:]
synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:37533
name: azo compound
def: "Derivatives of diazene with the general structure R-N=N-R'." []
synonym: "azo compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "azo compounds" RELATED [ChEBI:]
is_a: CHEBI:51143
relationship: has_parent_hydride CHEBI:30096

[Term]
id: CHEBI:22682
name: azobenzenes
def: "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings." []
synonym: "azobenzenes" EXACT [ChEBI:]
is_a: CHEBI:22712
is_a: CHEBI:37533

[Term]
id: CHEBI:17903
name: 4-(dimethylamino)azobenzene
alt_id: CHEBI:20296
alt_id: CHEBI:11939
alt_id: CHEBI:1771
alt_id: CHEBI:11940
def: "An azobenzene that has formula C14H15N3." []
synonym: "N,N-dimethyl-4-(phenylazo)aniline" RELATED [ChEBI:]
synonym: "4-(Phenylazo)-N,N-dimethylaniline" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4-(phenyldiazenyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N,N-Dimethylamino)azobenzene" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4-(phenylazo)benzenamine" RELATED [ChEBI:]
synonym: "N,N-Dimethyl-4-(phenylazo)benzenamine" RELATED [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)azobenzene" EXACT [KEGG COMPOUND:]
synonym: "Methyl yellow" RELATED [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)phenylazobenzene" RELATED [KEGG COMPOUND:]
synonym: "Dimethyl yellow" RELATED [KEGG COMPOUND:]
synonym: "C14H15N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCYPECIVGRXBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22682

[Term]
id: CHEBI:9334
name: sulfasalazine
alt_id: CHEBI:101223
def: "An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position." []
synonym: "4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene" RELATED [ChemIDplus:]
synonym: "5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:]
synonym: "5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid" RELATED [ChemIDplus:]
synonym: "5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid" RELATED [ChemIDplus:]
synonym: "Salazosulfapiridina" RELATED INN [ChemIDplus:]
synonym: "2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid" RELATED [ChemIDplus:]
synonym: "Salazosulfapyridine" RELATED [KEGG COMPOUND:]
synonym: "Azulfidine" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfasalazine" RELATED INN [ChemIDplus:]
synonym: "Sulfasalazine" EXACT [KEGG COMPOUND:]
synonym: "Salicylazosulfapyridine" RELATED [KEGG COMPOUND:]
synonym: "Salazosulfapyridinum" RELATED INN [ChemIDplus:]
synonym: "Sulfasalazinum" RELATED INN [ChemIDplus:]
synonym: "Sulfasalazina" RELATED INN [ChemIDplus:]
synonym: "2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid" RELATED [ChEMBL:]
synonym: "C18H14N4O5S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:26421
is_a: CHEBI:22682

[Term]
id: CHEBI:8464
name: prontosil
def: "A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position." []
synonym: "Prontosil rubrum" RELATED [KEGG COMPOUND:]
synonym: "4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfamidochrysoidine" RELATED [KEGG COMPOUND:]
synonym: "p-((2,4-Diaminophenyl)azo)benzenesulphonamide" RELATED [ChemIDplus:]
synonym: "Prontosil" EXACT [KEGG COMPOUND:]
synonym: "Rubiazol" RELATED [ChemIDplus:]
synonym: "C12H13N5O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(c(N)c1)\\N=N\\c1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABBQGOCHXSPKHJ-WUKNDPDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22682
is_a: CHEBI:35358

[Term]
id: CHEBI:233869
name: 4-(phenylazo)aniline
def: "Azobenzene substituted at one of the 4-positions by an amino group." []
synonym: "Aniline Yellow" RELATED [ChemIDplus:]
synonym: "4-Aminoazobenzene" RELATED [ChemIDplus:]
synonym: "4-(Phenylazo)benzenamine" RELATED [ChemIDplus:]
synonym: "4-Phenylazo-phenylamine" RELATED [ChEMBL:]
synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "AAB" RELATED [ChEBI:]
synonym: "4-Amino-1,1'-azobenzene" RELATED [ChemIDplus:]
synonym: "p-aminoazobenzene" RELATED [ChemIDplus:]
synonym: "C12H11N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPQKUYVSJWQSDY-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:22682

[Term]
id: CHEBI:53616
name: 4,4'-diaminoazobenzene
def: "Azobenzene substituted at each of the phenyl 4-positions by an amino group." []
synonym: "4,4'-Azobisbenzenamine" RELATED [ChemIDplus:]
synonym: "4,4'-Azodianiline" RELATED [ChemIDplus:]
synonym: "p'-Amino-p-aminoazobenzene" RELATED [ChemIDplus:]
synonym: "p-Azoaniline" RELATED [ChemIDplus:]
synonym: "Disperse Orange 3" RELATED [ChEBI:]
synonym: "p-Diaminoazobenzene" RELATED [ChemIDplus:]
synonym: "4,4'-(E)-diazene-1,2-diyldianiline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12N4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)\\N=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQIKKETXZQDHGE-FOCLMDBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:22682

[Term]
id: CHEBI:58975
name: p-azobenzenesulfonic acid
def: "Azobenzene derivative carrying a single sulfonate substituent at the para-position." []
synonym: "4-[(E)-phenyldiazenyl]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azobenzene-4-sulfonic acid" RELATED [ChemIDplus:]
synonym: "4-(2-phenyldiazenyl)-benzenesulfonic acid" RELATED [ChemIDplus:]
synonym: "p-(Phenylazo)benzenesulfonic acid" RELATED [ChemIDplus:]
synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJMNDPOSKIBVGX-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555
is_a: CHEBI:22682
relationship: is_conjugate_acid_of CHEBI:58976

[Term]
id: CHEBI:190358
name: azobenzene
def: "A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds." []
synonym: "Azobisbenzene" RELATED [ChemIDplus:]
synonym: "Azofume" RELATED [ChemIDplus:]
synonym: "1,2-Diphenyldiazene" RELATED [ChemIDplus:]
synonym: "Azobenzol" RELATED [ChemIDplus:]
synonym: "Benzofume" RELATED [ChemIDplus:]
synonym: "Azodibenzene" RELATED [ChemIDplus:]
synonym: "Azobenzide" RELATED [ChemIDplus:]
synonym: "Azodibenzeneazofume" RELATED [ChemIDplus:]
synonym: "Diazobenzene" RELATED [ChemIDplus:]
synonym: "Diphenyldiazene" RELATED [ChemIDplus:]
synonym: "Benzeneazobenzene" RELATED [ChemIDplus:]
synonym: "Diphenyldiimide" RELATED [ChemIDplus:]
synonym: "trans-Azobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1,2-diphenyldiazene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22682

[Term]
id: CHEBI:58996
name: (E)-azobenzene
def: "The (E)-isomer of azobenzene." []
synonym: "(E)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-azobenzene" RELATED [ChEBI:]
synonym: "(E)-azobisbenzene" RELATED [ChEBI:]
synonym: "(E)-azobenzol" RELATED [ChEBI:]
synonym: "(E)-azodibenzene" RELATED [ChEBI:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:190358

[Term]
id: CHEBI:58997
name: (Z)-azobenzene
def: "The (Z)-isomer of azobenzene." []
synonym: "cis-azobenzene" RELATED [ChEBI:]
synonym: "(Z)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-azobisbenzene" RELATED [ChEBI:]
synonym: "(Z)-azobenzol" RELATED [ChEBI:]
synonym: "(Z)-azodibenzene" RELATED [ChEBI:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\N=N/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-YPKPFQOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:190358

[Term]
id: CHEBI:60544
name: m-azobenzenesulfonic acid
def: "Azobenzene derivative carrying a single sulfonate substituent at the meta-position." []
synonym: "azobenzene-4-sulfonic acid" RELATED [ChEBI:]
synonym: "m-(phenylazo)benzenesulfonic acid" RELATED [ChEBI:]
synonym: "3-(2-phenyldiazenyl)-benzenesulfonic acid" RELATED [ChEBI:]
synonym: "3-[(E)-phenyldiazenyl]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUUWITGRVBOIOF-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22682
is_a: CHEBI:33555
relationship: is_conjugate_acid_of CHEBI:60543

[Term]
id: CHEBI:34653
name: Congo Red
def: "An indicator dye that is blue-violet at pH 3.0 and red at pH 5.0." []
synonym: "disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)" RELATED [ChemIDplus:]
synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" RELATED [KEGG COMPOUND:]
synonym: "Direct red 28" RELATED [KEGG COMPOUND:]
synonym: "Congo red" EXACT [KEGG COMPOUND:]
synonym: "Kongorot" RELATED [ChemIDplus:]
synonym: "C32H22N6Na2O6S2" RELATED FORMULA [ChEBI:]
synonym: "C32H22N6O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQFVPQOLBLOTPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533

[Term]
id: CHEBI:48959
name: monoazo compound
def: "Compounds containing single -N=N- group." []
synonym: "monoazo compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37533

[Term]
id: CHEBI:48958
name: 1,1'-azobis(N,N-dimethylformamide)
def: "A monoazo compound that has formula C6H12N4O2." []
synonym: "N,N,N',N'-tetramethylazodicarboxamide" RELATED [ChemIDplus:]
synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" RELATED [ChemIDplus:]
synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus:]
synonym: "tetramethyldiazenedicarboxamide" RELATED [ChemIDplus:]
synonym: "azodicarboxylic acid bis-dimethylamide" RELATED [ChemIDplus:]
synonym: "Diamide" RELATED [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylazobisformamide" RELATED [ChemIDplus:]
synonym: "TMAD" RELATED [ChemIDplus:]
synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" RELATED [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylazoformamide" RELATED [ChemIDplus:]
synonym: "N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)N=NC(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48959

[Term]
id: CHEBI:48963
name: (E)-1,1'-azobis(N,N-dimethylformamide)
def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." []
synonym: "(E)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)\\N=N\\C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48958

[Term]
id: CHEBI:48964
name: (Z)-1,1'-azobis(N,N-dimethylformamide)
def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." []
synonym: "(Z)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)\\N=N/C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48958

[Term]
id: CHEBI:52005
name: dabcyl SE dye
def: "A monoazo compound that has formula C19H18N4O4." []
synonym: "1-[(4-{[4-(dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-([4-(Dimethylamino)phenyl]azo)benzoic acid succinimidyl ester" RELATED [ChEBI:]
synonym: "C19H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBOVDNBDQHYNJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:48959

[Term]
id: CHEBI:53554
name: 4,4'-azodibenzenearsonic acid
def: "The azo compound formed from arsanilic acid." []
synonym: "para-Azobenzenearsonate" RELATED [ChemIDplus:]
synonym: "[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Azobenzenearsonate" RELATED [ChemIDplus:]
synonym: "Azophenylarsonate" RELATED [ChemIDplus:]
synonym: "ABA" RELATED [ChEBI:]
synonym: "p-azophenylarsonate" RELATED [ChEBI:]
synonym: "p-ABA" RELATED [ChEBI:]
synonym: "C12H12As2N2O6" RELATED FORMULA [ChemIDplus:]
synonym: "O[As](O)(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITRMROGJSNWFKO-FOCLMDBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48959
is_a: CHEBI:22638

[Term]
id: CHEBI:45457
name: 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
def: "A triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens." []
synonym: "5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16N8O10S3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N)nc(Nc2cc(cc3cc(c(\\N=N\\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOCFSBZWHQIILX-CYYJNZCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38175
is_a: CHEBI:38210
is_a: CHEBI:48959

[Term]
id: CHEBI:59605
name: disperse blue 124
def: "A mono-azo dye consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other." []
synonym: "2-(ethyl{3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}amino)ethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C.I. Disperse Blue 124" RELATED [ChEBI:]
synonym: "2-(N-Ethyl-4-((5-nitrothiazol-2-yl)azo)-m-toluidino)ethyl acetate" RELATED [ChEBI:]
synonym: "C16H19N5O4S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMAJVAFLGGPIPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:48959
is_a: CHEBI:32876

[Term]
id: CHEBI:61710
name: 4-\{[4-(dimethylamino)phenyl]diazenyl\}phenyl-beta-lactoside
def: "A glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position." []
synonym: "lac dye" RELATED [ChEBI:]
synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "4-{[4-(dimethylamino)phenyl]diazenyl}phenyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "4-(4-Dimethylaminophenylazo) beta-lactoside" RELATED [ChemIDplus:]
synonym: "p-(p-dimethylaminophenylazo)-phenyl-beta-lactoside" RELATED [ChEBI:]
synonym: "C26H35N3O11" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H35N3O11/c1-29(2)15-7-3-13(4-8-15)27-28-14-5-9-16(10-6-14)37-25-23(36)21(34)24(18(12-31)39-25)40-26-22(35)20(33)19(32)17(11-30)38-26/h3-10,17-26,30-36H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKTBUSPVTXIOCN-QHIUXXQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:48959

[Term]
id: CHEBI:48960
name: bis(azo) compound
is_a: CHEBI:37533

[Term]
id: CHEBI:30958
name: Sudan I
def: "An azo compound that has formula C16H12N2O." []
synonym: "1-Phenylazo-2-naphthol" RELATED [ChemIDplus:]
synonym: "1-phenylazo-beta-naphthol" RELATED [ChEBI:]
synonym: "Grasal Orange" RELATED [ChemIDplus:]
synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzeneazo-beta-naphthol" RELATED [ChemIDplus:]
synonym: "Fast Oil Orange" RELATED [ChemIDplus:]
synonym: "Soudan I" RELATED [ChemIDplus:]
synonym: "Fast Orange" RELATED [ChemIDplus:]
synonym: "Spirit Orange" RELATED [ChemIDplus:]
synonym: "1-(Phenylazo)-2-naphthalenol" RELATED [ChemIDplus:]
synonym: "C16H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRQIXHXHHPWVIL-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533

[Term]
id: CHEBI:53726
name: procion red MX-5B
def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position." []
synonym: "Chemictive Brilliant Red 5B" RELATED [ChemIDplus:]
synonym: "Procion Brilliant Red M 5B" RELATED [ChemIDplus:]
synonym: "Procion Brilliant Red 5BS" RELATED [ChemIDplus:]
synonym: "Procion Brilliant Red MX 5B" RELATED [ChemIDplus:]
synonym: "disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C.I. Reactive Red 2" RELATED [ChemIDplus:]
synonym: "Brilliant Red 5SKH" RELATED [ChemIDplus:]
synonym: "Reactive Brilliant Red 5SKH" RELATED [ChemIDplus:]
synonym: "C19H10Cl2N6Na2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].Oc1c(\\N=N\\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWZDJOJCYUSIEY-YOYNBWDYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533
is_a: CHEBI:38168

[Term]
id: CHEBI:58963
name: procion orange MX-2R
def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-ylamino substituent at the 6-position." []
synonym: "Procion Orange MX2R" RELATED [ChEBI:]
synonym: "2-({6-[(4,6-dichloro-1,3,5-triazin-2-yl)(methyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H16Cl2N6O10S3" RELATED FORMULA [ChEBI:]
synonym: "CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBOVMYYXPJSURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37533
is_a: CHEBI:38168

[Term]
id: CHEBI:58965
name: procion yellow MX-4R
def: "The sodium salt of a azo-substituted pyrazolinone sulfonic acid compound." []
synonym: "disodium 3-chloro-4-{4-[(2-methoxy-5-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}-5-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C.I. Reactive Yellow 14" RELATED [ChemIDplus:]
synonym: "procion yellow MX4R" RELATED [ChemIDplus:]
synonym: "C20H19ClN4Na2O11S3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].COc1ccc(cc1\\N=N\\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b23-22+;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDNHFVJYEPHAAQ-VPMNAVQSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:37533

[Term]
id: CHEBI:30105
name: diazo group
synonym: "diazo" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N2" RELATED [IUPAC:]
synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N(+)=N(-)" RELATED [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:39444
name: diazo compound
def: "Compounds containing a group =N2 attached to a single carbon atom. They are named by adding the prefix 'diazo-' to the name of the parent hydride or functional parent." []
synonym: "diazo compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazo compounds" RELATED [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:34454
name: 5-diazouracil
is_a: CHEBI:39444

[Term]
id: CHEBI:53699
name: 4-arsonophenyldiazenyl group
def: "An organoheteryl group consisting of arsonophenyl attached to diazene at the 4-position and having the beta-nitrogen as the point of attachment." []
synonym: "4-arsonophenyldiazenyl" RELATED [ChEBI:]
synonym: "C7H9AsN2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
relationship: has_parent_hydride CHEBI:30096

[Term]
id: CHEBI:30099
name: diazynediium
def: "A nitrogen hydride that has formula H2N2." []
synonym: "diazynediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HNNH](2+)" RELATED [ChEBI:]
synonym: "HNNH(2+)" RELATED [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]#[N+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2/c1-2/h1-2H/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIDSLFHMVHAEHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:30102

[Term]
id: CHEBI:30100
name: hydrazine-1,2-diide
def: "A nitrogen hydride that has formula H2N2." []
synonym: "hydrazine-1,2-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNNH(2-)" RELATED [IUPAC:]
synonym: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HNNH](2-)" RELATED [ChEBI:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[NH-][NH-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2/c1-2/h1-2H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHLWSQSGFMSSAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:30095
relationship: is_conjugate_acid_of CHEBI:30104

[Term]
id: CHEBI:35107
name: azane
def: "Saturated acyclic nitrogen hydrides having the general formula NnHn+2." []
synonym: "azanes" RELATED [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:16134
name: ammonia
alt_id: CHEBI:22533
alt_id: CHEBI:44269
alt_id: CHEBI:13405
alt_id: CHEBI:44284
alt_id: CHEBI:7434
alt_id: CHEBI:44404
alt_id: CHEBI:13407
alt_id: CHEBI:13406
alt_id: CHEBI:13771
def: "An azane that has formula H3N." []
synonym: "ammonia" EXACT IUPAC_NAME [IUPAC:]
synonym: "spirit of hartshorn" RELATED [ChemIDplus:]
synonym: "azane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NH3]" RELATED [MolBase:]
synonym: "ammoniac" RELATED [ChEBI:]
synonym: "NH3" RELATED [IUPAC:]
synonym: "amoniaco" RELATED [ChEBI:]
synonym: "Ammoniak" RELATED [ChemIDplus:]
synonym: "AMMONIA" EXACT [PDBeChem:]
synonym: "Ammonia" EXACT [KEGG COMPOUND:]
synonym: "NH3" RELATED [KEGG COMPOUND:]
synonym: "NH3" RELATED [UniProt:]
synonym: "H3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35107
relationship: is_conjugate_base_of CHEBI:28938
is_a: CHEBI:37176
relationship: is_conjugate_acid_of CHEBI:29337

[Term]
id: CHEBI:46882
name: amino group
alt_id: CHEBI:29336
alt_id: CHEBI:44516
synonym: "primary amine group" RELATED [ChEBI:]
synonym: "azanyl" RELATED [IUPAC:]
synonym: "primary amino group" RELATED [ChEBI:]
synonym: "amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH2" RELATED [IUPAC:]
synonym: "AMINO GROUP" EXACT [PDBeChem:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51142

[Term]
id: CHEBI:62952
name: aminocyclopyrachlor
def: "An organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively." []
synonym: "Imprelis" RELATED BRAND_NAME [ChEBI:]
synonym: "6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid" RELATED [ChEBI:]
synonym: "aminocyclopyrachlore" RELATED [ChEBI:]
synonym: "6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(nc(C(O)=O)c1Cl)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWAIHLIXESXTJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:51454
is_a: CHEBI:38656
relationship: is_conjugate_acid_of CHEBI:62954

[Term]
id: CHEBI:29343
name: azanediyl group
synonym: "azanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">NH" RELATED [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29342
name: imino group
synonym: "imino" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NH" RELATED [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:15429
name: hydroxylamine
alt_id: CHEBI:5806
alt_id: CHEBI:10793
alt_id: CHEBI:24708
alt_id: CHEBI:43221
alt_id: CHEBI:14421
def: "The simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent." []
synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxyammonia" RELATED [NIST Chemistry WebBook:]
synonym: "H2NHO" RELATED [IUPAC:]
synonym: "[NH2OH]" RELATED [IUPAC:]
synonym: "Hydroxylamin" RELATED [ChEBI:]
synonym: "Hydroxylamine" EXACT [KEGG COMPOUND:]
synonym: "HYDROXYAMINE" RELATED [PDBeChem:]
synonym: "H3NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3NO/c1-2/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVXURJPOCDRRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16134
relationship: is_conjugate_acid_of CHEBI:29772
relationship: is_conjugate_acid_of CHEBI:29773
is_a: CHEBI:24709

[Term]
id: CHEBI:28048
name: O-phosphonohydroxylamine
alt_id: CHEBI:7698
alt_id: CHEBI:21970
synonym: "O-phosphonohydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Phosphorylhydroxylamine" RELATED [KEGG COMPOUND:]
synonym: "NOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZTPOMIFAFKKSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26079

[Term]
id: CHEBI:32701
name: N-hydroxy-4-aminobiphenyl O-sulfate
def: "A hydroxylamine O-sulfonic acid that has formula C12H11NO4S." []
synonym: "N-(sulfooxy)-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11NO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMVAWBIOMJBQHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38025

[Term]
id: CHEBI:35424
name: 2-acetamidofluorene N-sulfate
def: "A hydroxylamine O-sulfonic acid that has formula C15H13NO5S." []
synonym: "N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-sulfonyloxy-2-acetylaminofluorene" RELATED [ChemIDplus:]
synonym: "N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid" RELATED [ChEBI:]
synonym: "2-acetylaminofluorene-N-sulfate" RELATED [ChemIDplus:]
synonym: "2-acetylaminofluorene N-sulfate" RELATED [ChemIDplus:]
synonym: "N-(sulfoxy)-2-fluorenylacetamide" RELATED [ChemIDplus:]
synonym: "C15H13NO5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAQHXJKAFOKQTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38025

[Term]
id: CHEBI:47715
name: N-\{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl\}-2-methylfuran-3-carbothioamide
is_a: CHEBI:24129
is_a: CHEBI:36683
is_a: CHEBI:47956

[Term]
id: CHEBI:29770
name: aminooxy group
synonym: "aminoxy" RELATED [IUPAC:]
synonym: "-O-NH2" RELATED [IUPAC:]
synonym: "aminooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:29769
name: hydroxyamino group
synonym: "-NH(OH)" RELATED [IUPAC:]
synonym: "hydroxyazanyl" RELATED [IUPAC:]
synonym: "hydroxyamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:50047
name: organic amino compound
def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups." []
synonym: "organic amino compounds" RELATED [ChEBI:]
is_a: CHEBI:35352
relationship: has_parent_hydride CHEBI:16134
is_a: CHEBI:50860

[Term]
id: CHEBI:32952
name: amine
alt_id: CHEBI:2641
alt_id: CHEBI:22474
alt_id: CHEBI:13814
def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups." []
synonym: "Amin" RELATED [ChEBI:]
synonym: "amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amine" EXACT [KEGG COMPOUND:]
synonym: "an amine" RELATED [UniProt:]
is_a: CHEBI:50047

[Term]
id: CHEBI:35338
name: amphetamines
is_a: CHEBI:32952

[Term]
id: CHEBI:2679
name: amphetamine
def: "A member of the amphetamines that has formula C9H13N." []
synonym: "beta-aminopropylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Amphetamine" EXACT [KEGG COMPOUND:]
synonym: "1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aminopropylbenzene" RELATED [ChemIDplus:]
synonym: "amfetaminum" RELATED [ChemIDplus:]
synonym: "alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "amphetamine" EXACT [ChEBI:]
synonym: "Amfetamine" RELATED [ChemIDplus:]
synonym: "1-Phenylpropan-2-amin" RELATED [ChEBI:]
synonym: "alpha-methylbenzeneethaneamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-phenyl-2-aminopropane" RELATED [NIST Chemistry WebBook:]
synonym: "desoxynorephedrine" RELATED [ChemIDplus:]
synonym: "beta-Phenylisopropylamin" RELATED [ChemIDplus:]
synonym: "beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Amphetamin" RELATED [ChEBI:]
synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35338

[Term]
id: CHEBI:4469
name: (S)-amphetamine
def: "An amphetamine that has formula C9H13N." []
synonym: "(S)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:]
synonym: "(+)-(S)-amphetamine" RELATED [ChemIDplus:]
synonym: "d-amphetamine" RELATED [ChemIDplus:]
synonym: "(S)-(+)-amphetamine" RELATED [ChemIDplus:]
synonym: "Dextroamphetamine" RELATED [KEGG COMPOUND:]
synonym: "(2S)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-alpha-methylphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(alphaS)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:]
synonym: "(S)-(+)-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-amphetamine" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-1-phenyl-2-aminopropane" RELATED [ChemIDplus:]
synonym: "(S)-1-phenyl-2-propylamine" RELATED [ChemIDplus:]
synonym: "dexamphetamine" RELATED [NIST Chemistry WebBook:]
synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2679

[Term]
id: CHEBI:6809
name: methamphetamine
def: "An amphetamine that has formula C10H15N." []
synonym: "(S)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:]
synonym: "d-desoxyephedrine" RELATED [ChemIDplus:]
synonym: "(alphaS)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:]
synonym: "(2S)-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(S)-N-alpha-dimethylphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "d-1-phenyl-2-methylaminopropane" RELATED [ChemIDplus:]
synonym: "Methamphetamine" EXACT [KEGG COMPOUND:]
synonym: "methyl-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:]
synonym: "d-phenylisopropylmethylamine" RELATED [ChemIDplus:]
synonym: "d-N-methylamphetamine" RELATED [ChemIDplus:]
synonym: "d-deoxyephedrine" RELATED [ChemIDplus:]
synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35338

[Term]
id: CHEBI:42724
name: (R)-amphetamine
alt_id: CHEBI:35339
alt_id: CHEBI:42720
def: "An amphetamine that has formula C9H13N." []
synonym: "levamphetamine" RELATED [ChemIDplus:]
synonym: "(R)-amphetamine" EXACT [ChemIDplus:]
synonym: "(R)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:]
synonym: "(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-alpha-methylphenethylamine" RELATED [ChemIDplus:]
synonym: "(-)-amphetamine" RELATED [ChemIDplus:]
synonym: "(-)-phenylisopropylamine" RELATED [ChemIDplus:]
synonym: "levamfetamine" RELATED [ChemIDplus:]
synonym: "C9H13N" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2679

[Term]
id: CHEBI:51062
name: (RS)-amphetamine
is_a: CHEBI:2679

[Term]
id: CHEBI:6755
name: mephentermine
is_a: CHEBI:35338

[Term]
id: CHEBI:1391
name: 3,4-methylenedioxymethamphetamine
def: "An amphetamine that has formula C11H15NO2." []
synonym: "DL-(3,4-Methylenedioxy)methamphetamine" RELATED [ChemIDplus:]
synonym: "(RS)-3,4-(methylenedioxy)methamphetamine" RELATED [ChemIDplus:]
synonym: "N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Methyl-3,4-methylenedioxyamphetamine" RELATED [KEGG COMPOUND:]
synonym: "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Methylenedioxymethamphetamine" EXACT [KEGG COMPOUND:]
synonym: "MDMA" RELATED [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(C)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35338

[Term]
id: CHEBI:3044
name: benzphetamine
def: "Dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity." []
synonym: "benzfetaminum" RELATED INN [ChemIDplus:]
synonym: "N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine" RELATED [DrugBank:]
synonym: "(+)-benzphetamine" RELATED [ChEBI:]
synonym: "(S)-(+)-benzphetamine" RELATED [ChEBI:]
synonym: "benzaphetamine" RELATED [NIST Chemistry WebBook:]
synonym: "benzfetamina" RELATED INN [ChemIDplus:]
synonym: "benzfetamine" RELATED INN [KEGG DRUG:]
synonym: "Benzphetamine" EXACT [KEGG COMPOUND:]
synonym: "(alphaS)-N,alpha-dimethylphenethylamine" RELATED [ChEBI:]
synonym: "(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-benzphetamine" RELATED [ChEBI:]
synonym: "(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:]
synonym: "d-N-methyl-N-benzyl-beta-phenylisopropylamine" RELATED [ChEBI:]
synonym: "benzylamphetamine" RELATED [DrugBank:]
synonym: "(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine" RELATED [ChEBI:]
synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:]
synonym: "C17H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:35338

[Term]
id: CHEBI:47989
name: enamine
def: "An amine RNR'R'' where R has a double bond adjacent to the amine nitrogen." []
synonym: "enamines" RELATED [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:32952

[Term]
id: CHEBI:22331
name: alkylamines
is_a: CHEBI:32952

[Term]
id: CHEBI:15984
name: N-(4-nitrophenyl)-3-oxovalidamine
alt_id: CHEBI:12036
alt_id: CHEBI:1916
alt_id: CHEBI:20459
def: "An alkylamine that has formula C13H16N2O6." []
synonym: "(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:]
synonym: "p-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:]
synonym: "N-(4-Nitrophenyl)-3-ketovalidamine" RELATED [KEGG COMPOUND:]
synonym: "C13H16N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYWZXKMMEIJNKK-IGCXTIMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22331

[Term]
id: CHEBI:18000
name: aralkylamine
alt_id: CHEBI:13816
alt_id: CHEBI:13860
alt_id: CHEBI:22615
alt_id: CHEBI:2802
alt_id: CHEBI:2861
synonym: "aralkylamines" RELATED [ChEBI:]
synonym: "arylalkylamine" RELATED [UniProt:]
synonym: "Aralkylamine" EXACT [KEGG COMPOUND:]
synonym: "Arylalkylamine" RELATED [KEGG COMPOUND:]
is_a: CHEBI:22331

[Term]
id: CHEBI:21603
name: N-acetylaralkylamine
is_a: CHEBI:18000

[Term]
id: CHEBI:27175
name: tyramines
is_a: CHEBI:18000
is_a: CHEBI:33853

[Term]
id: CHEBI:17134
name: octopamine
alt_id: CHEBI:571
alt_id: CHEBI:11191
alt_id: CHEBI:25655
def: "Octopamine is a biogenic phenylethanolamine, which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates." []
synonym: "octopaminum" RELATED [ChemIDplus:]
synonym: "4-(2-amino-1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(aminomethyl)-4-hydroxybenzenemethanol" RELATED [ChemIDplus:]
synonym: "1-(p-hydroxyphenyl)-2-aminoethanol" RELATED [ChemIDplus:]
synonym: "Octopamin" RELATED [ChEBI:]
synonym: "alpha-(aminomethyl)-p-hydroxybenzyl alcohol" RELATED [ChemIDplus:]
synonym: "beta-hydroxytyramine" RELATED [ChEBI:]
synonym: "norsynephrine" RELATED [ChemIDplus:]
synonym: "p-Hydroxyphenylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Octopamine" EXACT [KEGG COMPOUND:]
synonym: "1-(4-Hydroxyphenyl)-2-aminoethanol" RELATED [KEGG COMPOUND:]
synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25990
relationship: is_conjugate_base_of CHEBI:58025
is_a: CHEBI:27175

[Term]
id: CHEBI:44715
name: (R)-octopamine
alt_id: CHEBI:38479
alt_id: CHEBI:44710
def: "An octopamine that has formula C8H11NO2." []
synonym: "4-[(1R)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2R-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17134

[Term]
id: CHEBI:44808
name: (S)-octopamine
alt_id: CHEBI:44806
alt_id: CHEBI:38480
def: "An octopamine that has formula C8H11NO2." []
synonym: "4-(2S-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:]
synonym: "4-[(1S)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17134

[Term]
id: CHEBI:17818
name: N-feruloyltyramine
alt_id: CHEBI:21701
alt_id: CHEBI:7272
alt_id: CHEBI:12500
def: "A tyramine that has formula C18H19NO4." []
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Moupinamide" RELATED [ChemIDplus:]
synonym: "N-Feruloyltyramine" EXACT [KEGG COMPOUND:]
synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPNNKDMSXVRADT-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27175

[Term]
id: CHEBI:17458
name: N-methyltyramine
alt_id: CHEBI:12524
alt_id: CHEBI:21775
alt_id: CHEBI:7327
def: "A tyramine that has formula C9H13NO." []
synonym: "4-Hydroxy-N-methylphenethylamine" RELATED [ChemIDplus:]
synonym: "4-[2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-4-tyramine" RELATED [ChEBI:]
synonym: "p-(2-Methylaminoethyl)phenol" RELATED [ChemIDplus:]
synonym: "N-Methyltyramine" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58155
is_a: CHEBI:27175

[Term]
id: CHEBI:15760
name: tyramine
alt_id: CHEBI:15276
alt_id: CHEBI:27174
alt_id: CHEBI:9799
def: "The primary amine obtained by formal decarboxylation of the amino acid tyrosine." []
synonym: "Tyramin" RELATED [ChemIDplus:]
synonym: "4-Hydroxyphenylethylamine" RELATED [HMDB:]
synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-(4-Hydroxyphenyl)ethylamine" RELATED [HMDB:]
synonym: "p-hydroxyphenethylamine" RELATED [HMDB:]
synonym: "p-(2-aminoethyl)phenol" RELATED [ChEBI:]
synonym: "p-hydroxyphenylethylamine" RELATED [HMDB:]
synonym: "p-(2-Aminoethyl)phenol" RELATED [HMDB:]
synonym: "p-tyramine" RELATED [HMDB:]
synonym: "4-hydroxyphenethylamine" RELATED [ChEBI:]
synonym: "4-Hydroxy-beta-phenylethylamine" RELATED [HMDB:]
synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:]
synonym: "Tyramine" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:327995
is_a: CHEBI:32877
is_a: CHEBI:27175

[Term]
id: CHEBI:16765
name: tryptamine
alt_id: CHEBI:9767
alt_id: CHEBI:27161
alt_id: CHEBI:15274
alt_id: CHEBI:46157
def: "An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position." []
synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(3-indolyl)ethylamine" RELATED [ChemIDplus:]
synonym: "3-(2-Aminoethyl)indole" RELATED [KEGG COMPOUND:]
synonym: "Tryptamine" EXACT [KEGG COMPOUND:]
synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" RELATED [PDBeChem:]
synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18000
is_a: CHEBI:38631
is_a: CHEBI:38958
relationship: is_conjugate_base_of CHEBI:57887
is_a: CHEBI:27162

[Term]
id: CHEBI:28136
name: N-methyltryptamine
alt_id: CHEBI:7326
alt_id: CHEBI:21774
def: "A tryptamine alkaloid that has formula C11H14N2." []
synonym: "2-(1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-methyltryptamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-monomethyltryptamine" RELATED [ChemIDplus:]
synonym: "3-(2-methylaminoethyl)indole" RELATED [ChemIDplus:]
synonym: "N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "N-Methyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "C11H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274
is_a: CHEBI:27162

[Term]
id: CHEBI:28969
name: N,N-dimethyltryptamine
alt_id: CHEBI:7078
alt_id: CHEBI:21456
def: "A tryptamine derivative having two N-methyl substituents on the side-chain." []
synonym: "3-(2-dimethylaminoethyl)indole" RELATED [ChemIDplus:]
synonym: "2-(1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMT" RELATED [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]indole" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-1H-indole-3-ethylamine" RELATED [ChemIDplus:]
synonym: "2-(3-indolyl)ethyldimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "C12H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMULVCHRPCFFGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274
is_a: CHEBI:27162

[Term]
id: CHEBI:48273
name: rizatriptan
def: "A tryptamine that has formula C15H19N5." []
synonym: "rizatriptan" RELATED INN [ChemIDplus:]
synonym: "rizatriptanum" RELATED INN [ChEBI:]
synonym: "N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine" RELATED [IUPHAR:]
synonym: "N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "rizatriptan" RELATED INN [ChEBI:]
synonym: "MK 462 free base" RELATED [ChemIDplus:]
synonym: "rizatriptan" RELATED INN [ChEBI:]
synonym: "risatriptan" RELATED [ChemIDplus:]
synonym: "C15H19N5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:10650
name: sumatriptan
synonym: "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sumatriptan" RELATED INN [ChEBI:]
synonym: "sumatriptan" RELATED INN [KEGG DRUG:]
synonym: "Sumax" RELATED [DrugBank:]
synonym: "sumatriptanum" RELATED INN [ChEBI:]
synonym: "3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide" RELATED [ChemIDplus:]
synonym: "3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide" RELATED [IUPHAR:]
synonym: "(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "Imitrex" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "sumatriptan" RELATED INN [ChEBI:]
synonym: "Sumatran" RELATED [DrugBank:]
synonym: "Imigran" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:27162

[Term]
id: CHEBI:10124
name: zolmitriptan
synonym: "(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "zolmitriptanum" RELATED INN [ChEBI:]
synonym: "4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one" RELATED [IUPHAR:]
synonym: "zolmitriptan" RELATED INN [ChEBI:]
synonym: "311C90" RELATED [KEGG COMPOUND:]
synonym: "zolmitriptan" RELATED INN [KEGG DRUG:]
synonym: "Zomig" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:8613
name: psilocin
def: "A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or \"magic mushrooms\")." []
synonym: "N,N-dimethyl-4-hydroxytryptamine" RELATED [NIST Chemistry WebBook:]
synonym: "Psilocin" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:]
synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2cccc(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPCIYGNTAMCTRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274

[Term]
id: CHEBI:8614
name: psilocybin
def: "The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or \"magic mushrooms\")." []
synonym: "psilocin phosphate ester" RELATED [ChemIDplus:]
synonym: "4-phosphoryloxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:]
synonym: "psilocybine" RELATED INN [ChemIDplus:]
synonym: "Psilocybine" RELATED [KEGG COMPOUND:]
synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indocybin" RELATED [ChemIDplus:]
synonym: "psilocybinum" RELATED INN [ChemIDplus:]
synonym: "Psilocybin" EXACT [KEGG COMPOUND:]
synonym: "O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:]
synonym: "C12H17N2O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVDSEJDULKLHCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274

[Term]
id: CHEBI:3210
name: bufotenin
def: "A tryptamine alkaloid that has formula C12H16N2O." []
synonym: "DM5-HT" RELATED [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]-5-indolol" RELATED [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[beta-(dimethylamino)ethyl]-5-hydroxyindole" RELATED [NIST Chemistry WebBook:]
synonym: "Bufotenin" EXACT [KEGG COMPOUND:]
synonym: "3-[2-(dimethylamino)ethyl]indol-5-ol" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethylserotonin" RELATED [ChemIDplus:]
synonym: "5-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:]
synonym: "Bufotenine" RELATED [KEGG COMPOUND:]
synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTTONGPRPXSUTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274

[Term]
id: CHEBI:2086
name: 5-methoxy-N,N-dimethyltryptamine
def: "A tryptamine alkaloid that has formula C13H18N2O." []
synonym: "3-(2-dimethylaminoethyl)-5-methoxyindole" RELATED [NIST Chemistry WebBook:]
synonym: "5-MeO-DMT" RELATED [NIST Chemistry WebBook:]
synonym: "methoxybufotenin" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-5-methoxytryptamine" RELATED [NIST Chemistry WebBook:]
synonym: "MeODMT" RELATED [ChemIDplus:]
synonym: "5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-methylbufotenine" RELATED [ChemIDplus:]
synonym: "Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-" RELATED [KEGG COMPOUND:]
synonym: "5-Methoxy-N,N-dimethyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "C13H18N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48274

[Term]
id: CHEBI:28790
name: serotonin
alt_id: CHEBI:26652
alt_id: CHEBI:1420
alt_id: CHEBI:49894
def: "The 5-hydroxy derivative of tryptamine." []
synonym: "thrombocytin" RELATED [ChemIDplus:]
synonym: "serotonine" RELATED [ChEBI:]
synonym: "5-HT" RELATED [IUPHAR:]
synonym: "thrombotonin" RELATED [ChemIDplus:]
synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxytryptamine" RELATED [KEGG COMPOUND:]
synonym: "Enteramine" RELATED [KEGG COMPOUND:]
synonym: "Serotonin" EXACT [KEGG COMPOUND:]
synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [KEGG COMPOUND:]
synonym: "SEROTONIN" EXACT [PDBeChem:]
synonym: "C10H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
relationship: is_conjugate_base_of CHEBI:350546
is_a: CHEBI:27162

[Term]
id: CHEBI:31085
name: 2-methylserotonin
def: "A tryptamine that has formula C11H14N2O." []
synonym: "2-Me 5-HT" RELATED [KEGG COMPOUND:]
synonym: "2-methylserotonin" EXACT [ChemIDplus:]
synonym: "2-Methyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:]
synonym: "3-(2-aminoethyl)-2-methyl-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-5-HT" RELATED [IUPHAR:]
synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]c2ccc(O)cc2c1CCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYWNEDARFVJQSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48294
name: N-methylserotonin
alt_id: CHEBI:32707
alt_id: CHEBI:7325
def: "A tryptamine that has formula C11H14N2O." []
synonym: "3-[2-(methylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylserotonin" EXACT [KEGG COMPOUND:]
synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASUSBMNYRHGZIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:2089
name: O-methylserotonin
def: "A tryptamine that has formula C11H14N2O." []
synonym: "2-(5-methoxyindol-3-yl)ethylamine" RELATED [ChemIDplus:]
synonym: "2-(5-methoxy-1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "mexamine" RELATED [NIST Chemistry WebBook:]
synonym: "5-methoxy-1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "3-(2-aminoethyl)-5-methoxyindole" RELATED [ChemIDplus:]
synonym: "5-MT" RELATED [IUPHAR:]
synonym: "5-MeOT" RELATED [IUPHAR:]
synonym: "5MOT" RELATED [ChemIDplus:]
synonym: "5-Methoxytryptamine" RELATED [KEGG COMPOUND:]
synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEJPPKMYBDEMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48282
name: 5-methoxy-N,N-diisopropyltryptamine
def: "A tryptamine that has formula C17H26N2O." []
synonym: "N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [DrugBank:]
synonym: "N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine" RELATED [IUPAC:]
synonym: "N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine" RELATED [IUPAC:]
synonym: "5-MeO-DIPT" RELATED [DrugBank:]
synonym: "C17H26N2O" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:189635
name: N,O-dimethylserotonin
def: "A tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen." []
synonym: "5-methoxy-N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "5-Methoxy-N-methyltryptamine" RELATED [ChemIDplus:]
synonym: "5-methoxy-3-(2-methylamino)ethylindole" RELATED [ChemIDplus:]
synonym: "2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16N2O" RELATED FORMULA [ChEBI:]
synonym: "CNCCc1c[nH]c2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFDDCRIHMZGWBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:18295
name: histamine
alt_id: CHEBI:24596
alt_id: CHEBI:43187
alt_id: CHEBI:817
alt_id: CHEBI:14401
def: "An aralkylamine that has formula C5H9N3." []
synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "HISTAMINE" EXACT [PDBeChem:]
synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG COMPOUND:]
synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG COMPOUND:]
synonym: "Histamine" EXACT [KEGG COMPOUND:]
synonym: "C5H9N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18000
relationship: is_conjugate_base_of CHEBI:58432
is_a: CHEBI:24780

[Term]
id: CHEBI:29009
name: N(tele)-methylhistamine
alt_id: CHEBI:21768
alt_id: CHEBI:7317
alt_id: CHEBI:12679
def: "An imidazole that has formula C6H11N3." []
synonym: "1-methyl-1H-imidazole-4-ethanamine" RELATED [ChemIDplus:]
synonym: "tele-methylhistamine" RELATED [ChemIDplus:]
synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1)-methylhistamine" RELATED [ChemIDplus:]
synonym: "4-(1-aminoethyl)-1-methyl-1H-imidazole" RELATED [ChemIDplus:]
synonym: "Methylhistamine" RELATED [KEGG COMPOUND:]
synonym: "N-Methylhistamine" RELATED [KEGG COMPOUND:]
synonym: "1-Methyl-4-(2-aminoethyl)imidazole" RELATED [KEGG COMPOUND:]
synonym: "C6H11N3" RELATED FORMULA [ChEBI:]
synonym: "C6H11N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc(CCN)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58600
is_a: CHEBI:24780

[Term]
id: CHEBI:28021
name: N-guanylhistamine
alt_id: CHEBI:7293
alt_id: CHEBI:21733
is_a: CHEBI:24436

[Term]
id: CHEBI:51193
name: histamine phosphate
synonym: "OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHIBQGJKHVBLJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37853

[Term]
id: CHEBI:33567
name: catecholamine
alt_id: CHEBI:3468
alt_id: CHEBI:23056
def: "4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] and derivatives formed by substitution." []
synonym: "catecholamines" RELATED [ChEBI:]
synonym: "Catecholamine" EXACT [KEGG COMPOUND:]
synonym: "catecholamines" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33566
is_a: CHEBI:18000

[Term]
id: CHEBI:33568
name: adrenaline
def: "A catecholamine that has formula C9H13NO3." []
synonym: "(+-)-epinephrine" RELATED [ChemIDplus:]
synonym: "dl-adrenaline" RELATED [ChemIDplus:]
synonym: "epinephrine racemic" RELATED [ChemIDplus:]
synonym: "racepinefrina" RELATED INN [ChemIDplus:]
synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "racepinefrine" RELATED INN [ChemIDplus:]
synonym: "racepinefrinum" RELATED INN [ChemIDplus:]
synonym: "(+-)-adrenaline" RELATED [IUPHAR:]
synonym: "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol" RELATED [ChemIDplus:]
synonym: "C9H13NO3" RELATED FORMULA [ChEBI:]
synonym: "CNCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33567

[Term]
id: CHEBI:40751
name: (S)-adrenaline
alt_id: CHEBI:40743
alt_id: CHEBI:30615
def: "An adrenaline that has formula C9H13NO3." []
synonym: "(S)-adrenaline" EXACT [UniProt:]
synonym: "(+)-adrenaline" RELATED [IUPHAR:]
synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol" RELATED [ChemIDplus:]
synonym: "d-adrenaline" RELATED [ChemIDplus:]
synonym: "(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "(S)-(+)-adrenaline" RELATED [ChEBI:]
synonym: "d-epinephrine" RELATED [ChemIDplus:]
synonym: "C9H13NO3" RELATED FORMULA [ChEBI:]
synonym: "CNC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33568

[Term]
id: CHEBI:28918
name: (R)-adrenaline
alt_id: CHEBI:23928
alt_id: CHEBI:1942
def: "An adrenaline that has formula C9H13NO3." []
synonym: "(-)-adrenaline" RELATED [IUPHAR:]
synonym: "epinephrine" RELATED INN [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-epinephrine" RELATED [ChemIDplus:]
synonym: "epinefrina" RELATED INN [ChemIDplus:]
synonym: "Epipen" RELATED BRAND_NAME [DrugBank:]
synonym: "(R)-(-)-adrenaline" RELATED [ChEBI:]
synonym: "epinephrine" RELATED INN [ChEBI:]
synonym: "Epinephrin" RELATED [ChEBI:]
synonym: "Adrenalin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Epipen JR" RELATED BRAND_NAME [DrugBank:]
synonym: "adrenaline" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Primatene" RELATED BRAND_NAME [DrugBank:]
synonym: "levoepinephrine" RELATED [IUPHAR:]
synonym: "Adrenalin" RELATED [NIST Chemistry WebBook:]
synonym: "adrenaline" RELATED [ChEBI:]
synonym: "epinephrinum" RELATED INN [ChemIDplus:]
synonym: "Epipen" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "(R)-(-)-Adnephrine" RELATED [KEGG COMPOUND:]
synonym: "(R)-(-)-Epinephrine" RELATED [KEGG COMPOUND:]
synonym: "(R)-(-)-Epirenamine" RELATED [KEGG COMPOUND:]
synonym: "L-Adrenaline" RELATED [KEGG COMPOUND:]
synonym: "(R)-(-)-Adrenaline" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33568

[Term]
id: CHEBI:33569
name: noradrenaline
def: "A catecholamine that has formula C8H11NO3." []
synonym: "noradrenalina" RELATED [ChEBI:]
synonym: "4-(2-amino-1-hydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "norepinephrine" RELATED [ChEBI:]
synonym: "C8H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33567

[Term]
id: CHEBI:18357
name: (R)-noradrenaline
alt_id: CHEBI:14668
alt_id: CHEBI:43725
alt_id: CHEBI:258884
alt_id: CHEBI:25592
alt_id: CHEBI:1
def: "A noradrenaline that has formula C8H11NO3." []
synonym: "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "norepinephrinum" RELATED INN [ChEBI:]
synonym: "(R)-norepinephrine" RELATED [ChemIDplus:]
synonym: "(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "norepinefrina" RELATED INN [ChEBI:]
synonym: "(-)-norepinephrine" RELATED [ChemIDplus:]
synonym: "(-)-noradrenaline" RELATED [IUPHAR:]
synonym: "(R)-(-)-norepinephrine" RELATED [ChemIDplus:]
synonym: "norepinephrine" RELATED INN [WHO MedNet:]
synonym: "norepinephrine" RELATED INN [ChemIDplus:]
synonym: "(-)-arterenol" RELATED [ChemIDplus:]
synonym: "L-NOREPINEPHRINE" RELATED [PDBeChem:]
synonym: "(R)-noradrenaline" EXACT [UniProt:]
synonym: "Arterenol" RELATED [KEGG COMPOUND:]
synonym: "L-Noradrenaline" RELATED [KEGG COMPOUND:]
synonym: "Norepinephrine" RELATED [KEGG COMPOUND:]
synonym: "Noradrenaline" RELATED [KEGG COMPOUND:]
synonym: "4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33569

[Term]
id: CHEBI:33571
name: (S)-noradrenaline
def: "A noradrenaline that has formula C8H11NO3." []
synonym: "4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33569

[Term]
id: CHEBI:37950
name: hexoprenaline
is_a: CHEBI:33567

[Term]
id: CHEBI:50580
name: arbutamine
synonym: "arbutamine" RELATED INN [ChemIDplus:]
synonym: "arbutamina" RELATED INN [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "arbutaminum" RELATED INN [ChemIDplus:]
synonym: "O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIRWWTKISYTTBL-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33567

[Term]
id: CHEBI:6257
name: L-isoprenaline
def: "An optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom." []
synonym: "(-)-Isoproterenol" RELATED [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopropyl norepinephrine" RELATED [ChemIDplus:]
synonym: "(-)-Isoprenaline" RELATED [ChemIDplus:]
synonym: "L-Isoprenaline" EXACT [KEGG COMPOUND:]
synonym: "(R)-Isoprenaline" RELATED [ChemIDplus:]
synonym: "l-Isoprenaline" EXACT [ChemIDplus:]
synonym: "(-)-N-Isopropylnoradrenaline" RELATED [ChemIDplus:]
synonym: "Levisoprenalina" RELATED INN [ChemIDplus:]
synonym: "Levisoprenalinum" RELATED INN [ChemIDplus:]
synonym: "l-Isoproterenol" RELATED [ChemIDplus:]
synonym: "(R)-Isoproterenol" RELATED [ChemIDplus:]
synonym: "Levisoprenaline" RELATED [KEGG COMPOUND:]
synonym: "L-(-)-Isoproterenol" RELATED [ChemIDplus:]
synonym: "l-Isopropylnoradrenaline" RELATED [ChemIDplus:]
synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWZZKOKVBUJMES-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33567
is_a: CHEBI:25990

[Term]
id: CHEBI:4670
name: dobutamine
alt_id: CHEBI:554519
alt_id: CHEBI:184505
def: "4-(3-Aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure." []
synonym: "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChemIDplus:]
synonym: "dobutamine" RELATED INN [ChemIDplus:]
synonym: "racemic-dobutamine" RELATED [ChemIDplus:]
synonym: "DL-dobutamine" RELATED [ChEBI:]
synonym: "Dobutamine" EXACT [KEGG COMPOUND:]
synonym: "rac-dobutamine" RELATED [ChEBI:]
synonym: "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dobutaminum" RELATED INN [ChemIDplus:]
synonym: "3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChEBI:]
synonym: "dobutamina" RELATED INN [ChemIDplus:]
synonym: "DOBUTAMINE" EXACT [ChEMBL:]
synonym: "4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol" RELATED [ChEMBL:]
synonym: "C18H23NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRWZLRBJNMZMFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:33567

[Term]
id: CHEBI:59804
name: (R)-dobutamine
def: "The (R)-enantiomer of dobutamine." []
synonym: "dobutamine" RELATED INN [ChEBI:]
synonym: "dobutamina" RELATED INN [ChEBI:]
synonym: "(R)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChemIDplus:]
synonym: "dobutaminum" RELATED INN [ChEBI:]
synonym: "(R)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChemIDplus:]
synonym: "4-(2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRWZLRBJNMZMFE-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4670

[Term]
id: CHEBI:59805
name: (S)-dobutamine
def: "The (S)-enantiomer of dobutamine." []
synonym: "dobutamine" RELATED INN [ChEBI:]
synonym: "dobutamina" RELATED INN [ChEBI:]
synonym: "4-(2-{[(2SS)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine" RELATED [ChEBI:]
synonym: "dobutaminum" RELATED INN [ChEBI:]
synonym: "(S)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol" RELATED [ChEBI:]
synonym: "C18H23NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRWZLRBJNMZMFE-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4670

[Term]
id: CHEBI:18243
name: dopamine
alt_id: CHEBI:43686
alt_id: CHEBI:14203
alt_id: CHEBI:11695
alt_id: CHEBI:11930
alt_id: CHEBI:23886
alt_id: CHEBI:1764
def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." []
synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyepinephrine" RELATED [DrugBank:]
synonym: "3-Hydroxytyramine" RELATED [ChemIDplus:]
synonym: "Hydroxytyramin" RELATED [DrugBank:]
synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus:]
synonym: "dopamine" RELATED INN [ChEBI:]
synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus:]
synonym: "dopaminum" RELATED INN [ChemIDplus:]
synonym: "dopamina" RELATED INN [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI:]
synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI:]
synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:]
synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG COMPOUND:]
synonym: "Dopamine" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:59905
is_a: CHEBI:33567

[Term]
id: CHEBI:37946
name: dopamine 3-O-sulfate
alt_id: CHEBI:32705
alt_id: CHEBI:34728
def: "An aryl sulfate that has formula C8H11NO5S." []
synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)" RELATED [ChemIDplus:]
synonym: "Dopamine 3-O-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)c(OS(O)(=O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37919

[Term]
id: CHEBI:34729
name: dopamine 4-O-sulfate
is_a: CHEBI:37919

[Term]
id: CHEBI:46958
name: vanillylamine
def: "An aralkylamine that has formula C8H11NO2." []
synonym: "4-(aminomethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methoxybenzylamine" RELATED [ChEBI:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CN)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18000

[Term]
id: CHEBI:22644
name: arylalkylamine
is_a: CHEBI:22331

[Term]
id: CHEBI:60977
name: phenylalkylamine
def: "An arylalkylamine in which the aryl group is phenyl." []
synonym: "alkylphenylamine" RELATED [ChEBI:]
synonym: "N-alkylanilines" RELATED [ChEBI:]
synonym: "phenylalkylamines" RELATED [ChEBI:]
synonym: "N-phenylalkylamines" RELATED [ChEBI:]
synonym: "N-alkylphenylamine" RELATED [ChEBI:]
synonym: "N-alkylphenylamines" RELATED [ChEBI:]
synonym: "N-alkylaniline" RELATED [ChEBI:]
synonym: "phenylalkylamine" EXACT [ChEBI:]
synonym: "alkylphenylamines" RELATED [ChEBI:]
synonym: "N-phenylalkylamine" RELATED [ChEBI:]
is_a: CHEBI:22644

[Term]
id: CHEBI:15733
name: N-methylaniline
alt_id: CHEBI:7312
alt_id: CHEBI:12518
alt_id: CHEBI:21761
def: "A phenylalkylamine that has formula C7H9N." []
synonym: "(Methylamino)benzene" RELATED [ChemIDplus:]
synonym: "N-Phenylmethylamine" RELATED [ChemIDplus:]
synonym: "N-Methylphenylamine" RELATED [ChemIDplus:]
synonym: "N-Methylaminobenzene" RELATED [ChemIDplus:]
synonym: "N-Monomethylaniline" RELATED [ChemIDplus:]
synonym: "Methylaniline" RELATED [ChemIDplus:]
synonym: "Methylphenylamine" RELATED [ChemIDplus:]
synonym: "Monomethylaniline" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-phenylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Methylaniline" EXACT [KEGG COMPOUND:]
synonym: "N-Methylbenzenamine" RELATED [KEGG COMPOUND:]
synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60977
is_a: CHEBI:25275

[Term]
id: CHEBI:23665
name: dialkylarylamine
is_a: CHEBI:22331

[Term]
id: CHEBI:24990
name: kynurenamines
is_a: CHEBI:22331

[Term]
id: CHEBI:28613
name: Formyl-N-acetyl-5-methoxykynurenamine
alt_id: CHEBI:24093
alt_id: CHEBI:5152
is_a: CHEBI:24990

[Term]
id: CHEBI:24705
name: hydroxykynurenamine
alt_id: CHEBI:24704
def: "Any kynurenamine carrying a hydroxy substituent." []
is_a: CHEBI:24990

[Term]
id: CHEBI:27421
name: 3-Hydroxykynurenamine
alt_id: CHEBI:20074
alt_id: CHEBI:1546
is_a: CHEBI:24705

[Term]
id: CHEBI:28715
name: 5-hydroxykynurenamine
alt_id: CHEBI:20589
alt_id: CHEBI:2075
def: "A hydroxykynurenamine where the hydroxy group is located at the 5-position." []
synonym: "Mousamine" RELATED [ChemIDplus:]
synonym: "Mausamine" RELATED [ChemIDplus:]
synonym: "3-Amino-1-(2-amino-5-hydroxyphenyl)-1-propanone" RELATED [ChemIDplus:]
synonym: "5-Hydroxykynurenamine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCC(=O)c1cc(O)ccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JANBBPTXDKFOQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24705
relationship: is_conjugate_base_of CHEBI:62214
is_a: CHEBI:27421

[Term]
id: CHEBI:28736
name: Formyl-5-hydroxykynurenamine
alt_id: CHEBI:24091
alt_id: CHEBI:5149
is_a: CHEBI:28715

[Term]
id: CHEBI:24989
name: kynurenamine
is_a: CHEBI:24990

[Term]
id: CHEBI:21604
name: N-acetylarylalkylamine
is_a: CHEBI:22331

[Term]
id: CHEBI:9652
name: tranylcypromine
is_a: CHEBI:22331

[Term]
id: CHEBI:15739
name: isopropylamine
alt_id: CHEBI:14476
alt_id: CHEBI:24914
alt_id: CHEBI:6045
def: "An alkylamine that has formula C3H9N." []
synonym: "propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propanamine" RELATED [ChEBI:]
synonym: "2-aminopropane" RELATED [ChEBI:]
synonym: "Isopropylamine" EXACT [KEGG COMPOUND:]
synonym: "Monoisopropylamine" RELATED [KEGG COMPOUND:]
synonym: "2-Aminopropane" RELATED [KEGG COMPOUND:]
synonym: "2-Propanamine" RELATED [KEGG COMPOUND:]
synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22331
relationship: is_conjugate_base_of CHEBI:57492

[Term]
id: CHEBI:15997
name: 2-methylpropanamine
alt_id: CHEBI:19709
alt_id: CHEBI:11626
alt_id: CHEBI:1211
def: "An alkylamine having isobutyl as the alkyl group." []
synonym: "IBA" RELATED [NIST Chemistry WebBook:]
synonym: "I-Butylamine" RELATED [ChemIDplus:]
synonym: "1-Amino-2-methylpropane" RELATED [ChemIDplus:]
synonym: "2-methylpropanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-Butylamine" RELATED [ChemIDplus:]
synonym: "2-Methylpropylamine" RELATED [ChemIDplus:]
synonym: "Monoisobutylamine" RELATED [ChemIDplus:]
synonym: "Valamine" RELATED [ChemIDplus:]
synonym: "3-Methyl-2-propylamine" RELATED [ChemIDplus:]
synonym: "iso-C4H9NH2" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyl-1-Aminopropane" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-1-propanamine" RELATED [ChEBI:]
synonym: "2-Methylpropanamine" EXACT [KEGG COMPOUND:]
synonym: "Isobutylamine" RELATED [KEGG COMPOUND:]
synonym: "2-Methyl-1-propanamine" RELATED [KEGG COMPOUND:]
synonym: "C4H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22331
relationship: is_conjugate_base_of CHEBI:57601

[Term]
id: CHEBI:25274
name: methylamines
is_a: CHEBI:22331

[Term]
id: CHEBI:17170
name: dimethylamine
alt_id: CHEBI:42136
alt_id: CHEBI:14170
alt_id: CHEBI:4618
alt_id: CHEBI:23805
def: "A secondary aliphatic amine where both N-substituents are methyl." []
synonym: "Me2NH" RELATED [ChEBI:]
synonym: "N-methylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNMe2" RELATED [ChEBI:]
synonym: "N,N-dimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "DIMETHYLAMINE" EXACT [PDBeChem:]
synonym: "Dimethylamine" EXACT [KEGG COMPOUND:]
synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50981
relationship: is_conjugate_base_of CHEBI:58040
is_a: CHEBI:25274

[Term]
id: CHEBI:16830
name: methylamine
alt_id: CHEBI:6864
alt_id: CHEBI:44374
alt_id: CHEBI:25402
alt_id: CHEBI:14595
def: "The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent." []
synonym: "monomethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "MeNH2" RELATED [ChEBI:]
synonym: "methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-NH2" RELATED [IUPAC:]
synonym: "aminomethane" RELATED [NIST Chemistry WebBook:]
synonym: "Methylamine" EXACT [KEGG COMPOUND:]
synonym: "Methanamine" RELATED [KEGG COMPOUND:]
synonym: "METHYLAMINE" EXACT [PDBeChem:]
synonym: "CH5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N/c1-2/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062
relationship: is_conjugate_base_of CHEBI:59338
is_a: CHEBI:25274

[Term]
id: CHEBI:44209
name: methylamino group
synonym: "methylamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH-CH3" RELATED [IUPAC:]
synonym: "METHYLAMINE GROUP" RELATED [PDBeChem:]
synonym: "CH4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:18139
name: trimethylamine
alt_id: CHEBI:15261
alt_id: CHEBI:27127
alt_id: CHEBI:9732
alt_id: CHEBI:27125
def: "A tertiary amine where all three alkyl groups are methyl." []
synonym: "Trimethylamin" RELATED [ChEBI:]
synonym: "N(CH3)3" RELATED [ChEBI:]
synonym: "NMe3" RELATED [ChEBI:]
synonym: "N,N,N-trimethylamine" RELATED [ChEBI:]
synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tridimethylaminomethane" RELATED [ChEBI:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethylmethanamine" RELATED [KEGG COMPOUND:]
synonym: "Trimethylamine" EXACT [KEGG COMPOUND:]
synonym: "(CH3)3N" RELATED [KEGG COMPOUND:]
synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
relationship: is_conjugate_base_of CHEBI:58389
is_a: CHEBI:25274

[Term]
id: CHEBI:15724
name: trimethylamine N-oxide
alt_id: CHEBI:15263
alt_id: CHEBI:15262
alt_id: CHEBI:27126
alt_id: CHEBI:9733
def: "An N-oxide derived from triethylamine." []
synonym: "Trimethylaminoxid" RELATED [ChEBI:]
synonym: "Me3N(O)" RELATED [ChEBI:]
synonym: "N(CH3)3O" RELATED [ChEBI:]
synonym: "trimethylamine oxide" RELATED [NIST Chemistry WebBook:]
synonym: "(CH3)3NO" RELATED [IUPAC:]
synonym: "Me3N(+)O(-)" RELATED [ChEBI:]
synonym: "trimethyloxamine" RELATED [ChemIDplus:]
synonym: "TMAO" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethylmethanamine oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimethylamine N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35580

[Term]
id: CHEBI:39870
name: propylamine
alt_id: CHEBI:39865
alt_id: CHEBI:38938
def: "An alkylamine that has formula C3H9N." []
synonym: "n-propylamine" RELATED [ChemIDplus:]
synonym: "propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "mono-n-propylamine" RELATED [ChemIDplus:]
synonym: "1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminopropane" RELATED [ChemIDplus:]
synonym: "C3H9N" RELATED FORMULA [ChEBI:]
synonym: "CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22331

[Term]
id: CHEBI:566825
name: propan-1-aminium
is_a: CHEBI:22331

[Term]
id: CHEBI:33860
name: aromatic amine
alt_id: CHEBI:2834
alt_id: CHEBI:22622
def: "An amine in which the amino group is linked directly to an aromatic system." []
synonym: "aromatic amines" RELATED [ChEBI:]
is_a: CHEBI:33659
is_a: CHEBI:32952

[Term]
id: CHEBI:45980
name: tacrine
alt_id: CHEBI:45978
alt_id: CHEBI:9389
def: "An aromatic amine that has formula C13H14N2." []
synonym: "TACRINE" EXACT [PDBeChem:]
synonym: "5-amino-6,7,8,9-tetrahydroacridine" RELATED [NIST Chemistry WebBook:]
synonym: "Tacrine" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-tetrahydro-9-aminoacridine" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydroacridin-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-tetrahydro-9-acridinamine" RELATED [NIST Chemistry WebBook:]
synonym: "9-amino-1,2,3,4-tetrahydroacridine" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydroaminacrine" RELATED [ChemIDplus:]
synonym: "C13H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c2CCCCc2nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213
is_a: CHEBI:33860

[Term]
id: CHEBI:34385
name: 4-aminopyridine
def: "An aromatic amine that has formula C5H6N2." []
synonym: "p-Aminopyridine" RELATED [ChemIDplus:]
synonym: "4-Aminopyridine" EXACT [KEGG COMPOUND:]
synonym: "4-Pyridinamine" RELATED [ChemIDplus:]
synonym: "pyridin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Avitrol" RELATED [ChemIDplus:]
synonym: "4-AP" RELATED [KEGG COMPOUND:]
synonym: "4-Pyridylamine" RELATED [ChemIDplus:]
synonym: "gamma-Aminopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "Fampridine" RELATED [ChemIDplus:]
synonym: "C5H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33860
is_a: CHEBI:38207

[Term]
id: CHEBI:40036
name: amitrole
alt_id: CHEBI:1448
alt_id: CHEBI:40029
def: "An aromatic amine that has formula C2H4N4." []
synonym: "1H-1,2,4-triazol-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Amino-1,2,4-triazole" RELATED [KEGG COMPOUND:]
synonym: "Aminotriazole" RELATED [KEGG COMPOUND:]
synonym: "3-amino-s-triazole" RELATED [NIST Chemistry WebBook:]
synonym: "1H-1,2,4-triazol-3-ylamine" RELATED [ChemIDplus:]
synonym: "Amitrole" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-1,3,4-triazole" RELATED [KEGG COMPOUND:]
synonym: "3-AT" RELATED [ChemIDplus:]
synonym: "C2H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLSJWNVTNUYHDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33860
is_a: CHEBI:35727

[Term]
id: CHEBI:32506
name: 4,4'-diaminodiphenylmethane
alt_id: CHEBI:234513
def: "Diphenylmethane substituted at the 4-position of each benzene ring by an amino group." []
synonym: "p,p'-Diaminodiphenylmethane" RELATED [ChemIDplus:]
synonym: "p,p'-Methylenedianiline" RELATED [ChemIDplus:]
synonym: "DDM" RELATED [NIST Chemistry WebBook:]
synonym: "MDA" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(p-aminophenyl)methane" RELATED [ChemIDplus:]
synonym: "DAPM" RELATED [NIST Chemistry WebBook:]
synonym: "Dianilinomethane" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenebis(benzeneamine)" RELATED [ChemIDplus:]
synonym: "DADPM" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(4-aminophenyl)methane" RELATED [ChemIDplus:]
synonym: "4,4'-Diphenylmethanediamine" RELATED [ChemIDplus:]
synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus:]
synonym: "4-(4-aminobenzyl)aniline" RELATED [ChEMBL:]
synonym: "4,4'-methylenedianiline" RELATED [ChEMBL:]
synonym: "C13H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(Cc2ccc(N)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38884
is_a: CHEBI:33860

[Term]
id: CHEBI:359496
name: 9-Amino-1,2,3,4-tetrahydro-acridinium
is_a: CHEBI:22213
is_a: CHEBI:33860

[Term]
id: CHEBI:22562
name: anilines
is_a: CHEBI:33860
is_a: CHEBI:22712

[Term]
id: CHEBI:17296
name: aniline
alt_id: CHEBI:40796
alt_id: CHEBI:22561
alt_id: CHEBI:2732
alt_id: CHEBI:13834
def: "An aromatic amine in which an amino functional group is substituted for one of the benzene hydrogens." []
synonym: "Anilin" RELATED [NIST Chemistry WebBook:]
synonym: "aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "kyanol" RELATED [NIST Chemistry WebBook:]
synonym: "aminobenzene" RELATED [ChemIDplus:]
synonym: "aminophen" RELATED [ChemIDplus:]
synonym: "benzeneamine" RELATED [NIST Chemistry WebBook:]
synonym: "ANILINE" EXACT [PDBeChem:]
synonym: "Phenylamine" RELATED [KEGG COMPOUND:]
synonym: "Benzenamine" RELATED [KEGG COMPOUND:]
synonym: "Aniline" EXACT [KEGG COMPOUND:]
synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:22562

[Term]
id: CHEBI:48285
name: anilino group
synonym: "anilino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-NH-" RELATED [IUPAC:]
synonym: "phenylamino" RELATED [IUPAC:]
synonym: "C6H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:53758
name: PAP
def: "A derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group." []
synonym: "3-(phenylamino)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Phenylamino-1,2-propanediol" RELATED [ChemIDplus:]
synonym: "3-anilinopropylene glycol" RELATED [ChEBI:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CNc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=INHHFZUVCCBNTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643
is_a: CHEBI:32863

[Term]
id: CHEBI:61691
name: benzenamine sulfate
def: "A sulfamic acid having a phenyl group attached to nitrogen." []
synonym: "phenylamidosulfuric acid" RELATED [ChEBI:]
synonym: "N-phenylsulfamic acid" RELATED [ChEBI:]
synonym: "phenylsulfamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-sulphoaminobenzene" RELATED [ChEBI:]
synonym: "Phenyl-amidoschwefelsaeure" RELATED [ChEBI:]
synonym: "aniline sulfate" RELATED [ChEBI:]
synonym: "sulfophenylamine" RELATED [ChEBI:]
synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEHLMOQXOSLGHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35719
relationship: is_conjugate_acid_of CHEBI:3024

[Term]
id: CHEBI:48975
name: substituted aniline
synonym: "substituted anilines" RELATED [ChEBI:]
is_a: CHEBI:22562

[Term]
id: CHEBI:25550
name: nitroaniline
def: "A substituted aniline that carries one or more nitro groups." []
synonym: "nitroanilines" RELATED [ChEBI:]
is_a: CHEBI:48975

[Term]
id: CHEBI:27864
name: 2,6-dichloro-4-nitroaniline
alt_id: CHEBI:19392
alt_id: CHEBI:941
is_a: CHEBI:36683
is_a: CHEBI:25550

[Term]
id: CHEBI:17064
name: 4-nitroaniline
alt_id: CHEBI:20455
alt_id: CHEBI:1910
alt_id: CHEBI:44545
alt_id: CHEBI:12032
def: "A nitroaniline that has formula C6H6N2O2." []
synonym: "p-nitraniline" RELATED [NIST Chemistry WebBook:]
synonym: "4-nitraniline" RELATED [NIST Chemistry WebBook:]
synonym: "p-aminonitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "p-nitrophenylamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-4-nitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "4-Nitroaniline" EXACT [KEGG COMPOUND:]
synonym: "4-Nitrobenzeneamine" RELATED [KEGG COMPOUND:]
synonym: "p-Nitroaniline" RELATED [KEGG COMPOUND:]
synonym: "4-NITROANILINE" EXACT [PDBeChem:]
synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYMLOMAKGOJONV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25550

[Term]
id: CHEBI:48642
name: 4-fluoro-3-nitroaniline
def: "A nitroaniline that has formula C6H5FN2O2." []
synonym: "4-fluoro-3-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Fluoro-3-nitro-aniline" RELATED [Patent:]
synonym: "4-Fluoro-3-nitrobenzenamine" RELATED [ChemIDplus:]
synonym: "3-Nitro-4-fluoroaniline" RELATED [ChemIDplus:]
synonym: "C6H5FN2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLIOADBCFIXIEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25550
is_a: CHEBI:37143

[Term]
id: CHEBI:34242
name: 2,4-dinitroaniline
def: "A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions." []
synonym: "2,4-dinitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dinitroanilina" RELATED [ChemIDplus:]
synonym: "2,4-dinitroaminobenzene" RELATED [ChEBI:]
synonym: "2,4-Dinitrobenzenamine" RELATED [ChemIDplus:]
synonym: "2,4-Nitroaniline" RELATED [NIST Chemistry WebBook:]
synonym: "1-Amino-2,4-dinitrobenzene" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dinitroanilin" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrophenylamine" RELATED [ChemIDplus:]
synonym: "2,4-dinitrobenzeneamine" RELATED [ChEBI:]
synonym: "2,4-dinitrobenzenamine" RELATED [ChEBI:]
synonym: "C6H5N3O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXQOQPGNCGEELI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25550

[Term]
id: CHEBI:21742
name: N-isopropylaniline
is_a: CHEBI:48975

[Term]
id: CHEBI:15783
name: N,N-dimethyl-1,4-phenylenediamine
alt_id: CHEBI:7073
alt_id: CHEBI:12422
alt_id: CHEBI:12533
alt_id: CHEBI:21450
def: "A diamine that has formula C8H12N2." []
synonym: "N,N-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethyl-1,4-phenylenediamine" EXACT [KEGG COMPOUND:]
synonym: "N,N-Dimethyl-p-phenylenediamine" RELATED [KEGG COMPOUND:]
synonym: "p-Amino-N,N-dimethylaniline" RELATED [KEGG COMPOUND:]
synonym: "N,N-dimethyl-1,4-phenylenediamine" EXACT [ChEBI:]
synonym: "p-amino-N,N-dimethylaniline" RELATED [ChEBI:]
synonym: "N,N-dimethyl-p-phenylenediamine" RELATED [ChEBI:]
synonym: "C8H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZORFPDSXLZWJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48975
is_a: CHEBI:23666

[Term]
id: CHEBI:25275
name: methylaniline
is_a: CHEBI:48975

[Term]
id: CHEBI:23806
name: dimethylaniline
is_a: CHEBI:25275

[Term]
id: CHEBI:27840
name: 2,4-dimethylaniline
alt_id: CHEBI:19359
alt_id: CHEBI:917
def: "Aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals." []
synonym: "2,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-xylylamine" RELATED [NIST Chemistry WebBook:]
synonym: "asym-m-xylidene" RELATED [ChEBI:]
synonym: "2,4-dimethylbenzene-1-amine" RELATED [ChEBI:]
synonym: "4-amino-1,3-xylene" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-3-methyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-dimethyl-phenylamine" RELATED [ChEBI:]
synonym: "2,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-xylidine" RELATED [ChemIDplus:]
synonym: "2,4-dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "4-amino-1,3-dimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1-amino-2,4-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "m-xylidine" RELATED [ChemIDplus:]
synonym: "m-4-xylidine" RELATED [ChemIDplus:]
synonym: "4-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-dimethylbenzenamine" RELATED [ChemIDplus:]
synonym: "2-methyl-p-toluidine" RELATED [ChemIDplus:]
synonym: "2,4-DMA" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(N)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZZZABOKJQXEBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:23806

[Term]
id: CHEBI:28738
name: 2,6-dimethylaniline
alt_id: CHEBI:956
alt_id: CHEBI:19404
def: "Aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anaesthetics and other chemicals." []
synonym: "vic-m-xylidine" RELATED [ChEBI:]
synonym: "2,6-dimethylbenzenamine" RELATED [ChemIDplus:]
synonym: "2-amino-1,3-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "o-xylidine" RELATED [ChemIDplus:]
synonym: "2,6-dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "2-amino-m-xylene" RELATED [ChemIDplus:]
synonym: "2,6-xylidine" RELATED [ChemIDplus:]
synonym: "1-amino-2,6-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "2,6-xylylamine" RELATED [ChemIDplus:]
synonym: "2-amino-1,3-xylene" RELATED [ChemIDplus:]
synonym: "2,6-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "2,6-DMA" RELATED [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFFBMTHBGFGIHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:23806

[Term]
id: CHEBI:16269
name: N,N-dimethylaniline
alt_id: CHEBI:21452
alt_id: CHEBI:12423
alt_id: CHEBI:7074
def: "A dimethylaniline that has formula C8H11N." []
synonym: "N,N-Dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:]
synonym: "Dimethylaniline" RELATED [ChemIDplus:]
synonym: "Dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-N-phenylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethylbenzenamine" RELATED [KEGG COMPOUND:]
synonym: "N,N-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "Dimethylaminobenzene" RELATED [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLTDJTHDQAWBAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:23806

[Term]
id: CHEBI:59990
name: N,N-dimethyl-4-nitrosoaniline
def: "The 4-nitroso derivative of N,N-dimethylaniline." []
synonym: "p-(Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:]
synonym: "4-Nitrosodimethylaniline" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-p-nitrosoaniline" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4-nitrosoaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-(N,N-Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:]
synonym: "4-(Dimethylamino)nitrosobenzene" RELATED [ChemIDplus:]
synonym: "Paranitrosodimethylanilide" RELATED [ChemIDplus:]
synonym: "p-Nitroso dimethylaniline" RELATED [NIST Chemistry WebBook:]
synonym: "4-Nitroso-N,N-dimethylaniline" RELATED [SUBMITTER:]
synonym: "p-Nitrosodimethylanilide" RELATED [ChemIDplus:]
synonym: "Dimethyl(p-nitrosophenyl)amine" RELATED [ChemIDplus:]
synonym: "NDMA" RELATED [SUBMITTER:]
synonym: "p-Nitroso-N,N-dimethylaniline" RELATED [ChemIDplus:]
synonym: "Dimethyl-p-nitrosoaniline" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-4-nitrosoaniline" EXACT [NIST Chemistry WebBook:]
synonym: "C8H10N2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMEWLCATCRTSGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16269
is_a: CHEBI:35800

[Term]
id: CHEBI:59991
name: 4-(hydroxylamino)-N,N-dimethylaniline
def: "An N,N-dimethylaniline having a hydroxylamino substituent at the 4-position." []
synonym: "N'-hydroxy-4-N,N-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N,N-dimethylamino)phenylhydroxylamine" RELATED [SUBMITTER:]
synonym: "C8H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(NO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQCYOHPVXHQWSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16269
is_a: CHEBI:24709

[Term]
id: CHEBI:17735
name: N,N-dimethylaniline N-oxide
alt_id: CHEBI:12424
alt_id: CHEBI:7075
alt_id: CHEBI:21453
def: "A N,N-dimethylaniline that has formula C8H11NO." []
synonym: "dimethyl(phenyl)amine oxide" RELATED [ChEBI:]
synonym: "N,N-dimethylaniline N-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylaniline N-oxide" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylaniline N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKQUDAOAMBKKQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16269

[Term]
id: CHEBI:39901
name: 3,4-dimethylaniline
def: "Aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals." []
synonym: "3,4-dimethylaniline" EXACT [PDBeChem:]
synonym: "3,4-dimethylbenzene-1-amine" RELATED [ChEBI:]
synonym: "3,4-DIMETHYLANILINE" EXACT [PDBeChem:]
synonym: "3,4-xylidine" RELATED [ChemIDplus:]
synonym: "3,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-dimethylaminobenzene" RELATED [ChemIDplus:]
synonym: "3,4-dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "3,4-dimethylbenzenamine" RELATED [ChemIDplus:]
synonym: "4-amino-o-xylene" RELATED [ChemIDplus:]
synonym: "3,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-3,4-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "3,4-xylylamine" RELATED [ChemIDplus:]
synonym: "4-amino-1,2-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOLQYFPDPKPQSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23806
is_a: CHEBI:50471

[Term]
id: CHEBI:518305
name: 2,5-dimethylaniline
alt_id: CHEBI:46536
def: "Aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals." []
synonym: "2,5-xylidene" RELATED [ChemIDplus:]
synonym: "2,5-dimethylphenylamine" RELATED [ChemIDplus:]
synonym: "p-xylidine" RELATED [ChemIDplus:]
synonym: "2,5-dimethylbenzeneamine" RELATED [ChEBI:]
synonym: "5-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:]
synonym: "1-amino-2,5-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "2-amino-p-xylene" RELATED [ChEBI:]
synonym: "2-amino-1,4-dimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-dimethylbenzenamine" RELATED [ChemIDplus:]
synonym: "6-methyl-m-toluidine" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-xylidine" RELATED [ChEMBL:]
synonym: "2-amino-1,4-xylene" RELATED [ChemIDplus:]
synonym: "p-dimethylaniline" RELATED [ChemIDplus:]
synonym: "2,5-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DIMETHYLANILINE" EXACT [PDBeChem:]
synonym: "2,5-dimethylaniline" EXACT [PDBeChem:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOWZNBNDMFLQGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23806
is_a: CHEBI:50471

[Term]
id: CHEBI:28829
name: aminophenol
alt_id: CHEBI:22521
alt_id: CHEBI:2658
synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyaniline" RELATED [ChEBI:]
synonym: "aminobenzenol" RELATED [ChEBI:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:48975

[Term]
id: CHEBI:18112
name: 2-aminophenol
alt_id: CHEBI:39779
alt_id: CHEBI:11527
alt_id: CHEBI:19476
alt_id: CHEBI:1023
def: "The one of three amino derivatives of phenol which has the single amino substituent located ortho to the phenolic -OH group." []
synonym: "o-hydroxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-AMINOPHENOL" EXACT [PDBeChem:]
synonym: "o-Aminophenol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyaniline" RELATED [KEGG COMPOUND:]
synonym: "2-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "2-Aminobenzenol" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAWCLOXVUBKRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28829

[Term]
id: CHEBI:28924
name: 3-aminophenol
alt_id: CHEBI:19965
alt_id: CHEBI:10585
def: "The one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group." []
synonym: "3-aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "m-Aminophenol" RELATED [KEGG COMPOUND:]
synonym: "3-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWLKGDAVCFYWJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28829

[Term]
id: CHEBI:17602
name: 4-aminophenol
alt_id: CHEBI:12001
alt_id: CHEBI:1856
alt_id: CHEBI:40037
alt_id: CHEBI:20395
def: "The one of three amino derivatives of phenol which has the single amino substituent located para to the phenolic -OH group." []
synonym: "p-hydroxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "4-aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminobenzenol" RELATED [KEGG COMPOUND:]
synonym: "p-Aminophenol" RELATED [KEGG COMPOUND:]
synonym: "4-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyaniline" RELATED [KEGG COMPOUND:]
synonym: "4-AMINOPHENOL" EXACT [PDBeChem:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28829

[Term]
id: CHEBI:55416
name: 4-methylaminophenol
def: "The N-methyl derivative of 4-aminophenol." []
synonym: "Paramethylaminophenol" RELATED [ChemIDplus:]
synonym: "N-Methyl-4-aminophenol" RELATED [ChemIDplus:]
synonym: "p-(Methylamino)phenol" RELATED [ChemIDplus:]
synonym: "p-Methylaminophenol" RELATED [ChemIDplus:]
synonym: "N-Methyl-p-aminophenol" RELATED [ChemIDplus:]
synonym: "4-(methylamino)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metol" RELATED [ChemIDplus:]
synonym: "n-Methyl-p-aminophenol" RELATED [ChemIDplus:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFIQGRISGKSVAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:27880
name: 2,6-Diethylaniline
alt_id: CHEBI:19397
alt_id: CHEBI:950
is_a: CHEBI:48975

[Term]
id: CHEBI:24069
name: fluoroaniline
is_a: CHEBI:37143
is_a: CHEBI:48975

[Term]
id: CHEBI:27526
name: 2-fluoroaniline
alt_id: CHEBI:39639
alt_id: CHEBI:1095
alt_id: CHEBI:422230
alt_id: CHEBI:19575
def: "A derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate" []
synonym: "2-fluorobenzenamine" RELATED [ChemIDplus:]
synonym: "2-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-aminofluorobenzene" RELATED [ChEBI:]
synonym: "1-amino-2-fluorobenzene" RELATED [ChemIDplus:]
synonym: "o-fluoroaniline" RELATED [ChemIDplus:]
synonym: "2-fluoroaniline" EXACT [PDBeChem:]
synonym: "2-FLUOROANILINE" EXACT [PDBeChem:]
synonym: "2-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "2-Fluoro-phenylamine" RELATED [ChEMBL:]
synonym: "C6H6FN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTZQXOJYPFINKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:24069

[Term]
id: CHEBI:27873
name: 3-fluoroaniline
alt_id: CHEBI:1503
alt_id: CHEBI:20019
alt_id: CHEBI:190253
def: "A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate." []
synonym: "m-fluoroaniline" RELATED [ChEBI:]
synonym: "3-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-fluorobenzenamine" RELATED [ChEBI:]
synonym: "3-fluoranilin" RELATED [ChemIDplus:]
synonym: "m-aminofluorobenzene" RELATED [ChEBI:]
synonym: "1-amino-3-fluorobenzene" RELATED [ChEBI:]
synonym: "m-fluorophenylamine" RELATED [ChEBI:]
synonym: "3-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "3-Fluoro-phenylamine" RELATED [ChEMBL:]
synonym: "C6H6FN" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZVQQUVWFIZUBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:24069

[Term]
id: CHEBI:28546
name: 4-fluoroaniline
alt_id: CHEBI:142402
alt_id: CHEBI:1827
alt_id: CHEBI:20362
def: "A derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators." []
synonym: "1-amino-4-fluorobenzene" RELATED [ChemIDplus:]
synonym: "p-fluoroaniline" RELATED [ChemIDplus:]
synonym: "4-fluorobenzenamine" RELATED [ChemIDplus:]
synonym: "p-aminofluorobenzene" RELATED [ChEBI:]
synonym: "4-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Fluoro-phenylamine" RELATED [ChEMBL:]
synonym: "4-fluoroaniline" EXACT [ChEMBL:]
synonym: "4-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "C6H6FN" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRZCOLNOCZKSDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
is_a: CHEBI:24069

[Term]
id: CHEBI:566836
name: 3-fluorobenzenaminium
is_a: CHEBI:24069
is_a: CHEBI:50471

[Term]
id: CHEBI:566837
name: 4-fluorobenzenaminium
is_a: CHEBI:50471
is_a: CHEBI:24069

[Term]
id: CHEBI:566835
name: 2-fluorobenzenaminium
is_a: CHEBI:24069
is_a: CHEBI:50471

[Term]
id: CHEBI:23130
name: chloroaniline
is_a: CHEBI:36683
is_a: CHEBI:48975

[Term]
id: CHEBI:28124
name: 4,4'-Methylene-bis-(2-chloroaniline)
alt_id: CHEBI:1741
alt_id: CHEBI:20264
is_a: CHEBI:23130

[Term]
id: CHEBI:20331
name: 4-chloroaniline
alt_id: CHEBI:34397
alt_id: CHEBI:116809
def: "Aniline substituted at the para position by a chloro group." []
synonym: "4-Amino-1-chlorobenzene" RELATED [ChemIDplus:]
synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chloroaniline" RELATED [ChemIDplus:]
synonym: "4-Chlorobenzenamine" RELATED [ChemIDplus:]
synonym: "para-Chloroaniline" RELATED [ChemIDplus:]
synonym: "4-Chloroaniline" EXACT [KEGG COMPOUND:]
synonym: "1-Amino-4-chlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "4-Chloro-phenylamine" RELATED [ChEMBL:]
synonym: "C6H6ClN" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSNSCYSYFYORTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23130

[Term]
id: CHEBI:23696
name: dichloroaniline
synonym: "dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloroanilines" RELATED [ChemIDplus:]
synonym: "Dichloranilin" RELATED [ChEBI:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23130

[Term]
id: CHEBI:46635
name: 2,4-dichloroaniline
alt_id: CHEBI:19347
alt_id: CHEBI:34239
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "o,p-dichloroaniline" RELATED [ChemIDplus:]
synonym: "2,4-Dichloranilin" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-dichlorobenzenamine" RELATED [UM-BBD:]
synonym: "1-amino-2,4-dichlorobenzene" RELATED [UM-BBD:]
synonym: "2,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichlorophenylamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "2,4-DCA" RELATED [KEGG COMPOUND:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQCMTOWTPBNWDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:16767
name: 3,4-dichloroaniline
alt_id: CHEBI:11688
alt_id: CHEBI:1371
alt_id: CHEBI:19872
def: "A dichloroaniline having the two chloro-substituents at the 3- and 4-positions." []
synonym: "3,4-dichloraniline" RELATED [NIST Chemistry WebBook:]
synonym: "m,p-dichloroaniline" RELATED [ChemIDplus:]
synonym: "3,4-DCA" RELATED [ChemIDplus:]
synonym: "3,4-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dichloroaniline" RELATED [ChemIDplus:]
synonym: "1-amino-3,4-dichlorobenzene" RELATED [ChemIDplus:]
synonym: "3,4-Dichloranilin" RELATED [ChemIDplus:]
synonym: "3,4-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDYWXFYBZPNOFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:19904
name: 3,5-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "3,5-dichlorobenzenamine" RELATED [UM-BBD:]
synonym: "3,5-Dichloranilin" RELATED [ChEBI:]
synonym: "3,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-dichloroaniline" RELATED [UM-BBD:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQRLKWGPEVNVHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:34245
name: 2,5-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "2-amino-1,4-dichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1-Amino-2,5-dichlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "2,5-dichlorobenzeneamine" RELATED [ChemIDplus:]
synonym: "2,5-Dichloranilin" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DCA" RELATED [KEGG COMPOUND:]
synonym: "2,5-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "2,5-dichloro-1-aminobenzene" RELATED [ChemIDplus:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVYGCQXNNJPXSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:46630
name: 2,6-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "2,6-Dichloranilin" RELATED [ChEBI:]
synonym: "2,6-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDMFXJULNGEPOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:46631
name: clonidine
synonym: "Catapres-TTS" RELATED BRAND_NAME [IUPHAR:]
synonym: "clonidinum" RELATED INN [ChEBI:]
synonym: "clonidine" RELATED INN [ChemIDplus:]
synonym: "clonidina" RELATED INN [WHO MedNet:]
synonym: "clonidine" RELATED INN [WHO MedNet:]
synonym: "Clonidin" RELATED [ChemIDplus:]
synonym: "Catarpres-TTS" RELATED BRAND_NAME [IUPHAR:]
synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:24436

[Term]
id: CHEBI:3757
name: clonidine (imino form)
def: "A clonidine that has formula C9H9Cl2N3." []
synonym: "2,6-dichloro-N-imidazolidin-2-ylideneaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2,6-dichlorophenyl)imino]imidazoline" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-dichloro-N-2-imidazolidinylidenebenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "C9H9Cl2N3" RELATED FORMULA [KEGG DRUG:]
synonym: "Clc1cccc(Cl)c1N=C1NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46631

[Term]
id: CHEBI:46632
name: clonidine (amino form)
def: "An imidazoline that has formula C9H9Cl2N3." []
synonym: "2-(2,6-dichloroanilino)-2-imidazoline" RELATED [ChemIDplus:]
synonym: "N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2)" RELATED [ChemIDplus:]
synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(Cl)c1NC1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46631
is_a: CHEBI:53094

[Term]
id: CHEBI:46636
name: 2,3-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "2,3-dichlorobenzenamine" RELATED [ChemIDplus:]
synonym: "2,3-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dichloranilin" RELATED [ChEBI:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRPSAOUFIJSKOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23696

[Term]
id: CHEBI:37824
name: 3-chloro-p-toluidine
def: "A chloroaniline that has formula C7H8ClN." []
synonym: "2-Chloro-4-aminotoluene" RELATED [ChemIDplus:]
synonym: "3-Chloro-4-methylphenylamine" RELATED [ChemIDplus:]
synonym: "3-chloro-4-methylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Amino-3-chloro-4-methylbenzene" RELATED [ChemIDplus:]
synonym: "3-Chloro-4-methylbenzenamine" RELATED [ChemIDplus:]
synonym: "C7H8ClN" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ccc(N)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQKFYFNZSHWXAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23130

[Term]
id: CHEBI:59245
name: 5-amino-2-chlorobenzotrifluoride
def: "The 3-trifluoromethyl derivative of 4-chloroaniline." []
synonym: "4-Chloro-3-(trifluoromethyl)aniline" RELATED [ChemIDplus:]
synonym: "5-Amino-2-chlorobenzotrifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "4-chloro-3-(trifluoromethyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloro-3-(trifluoromethyl)benzenamine" RELATED [ChemIDplus:]
synonym: "6-Chloro-3-aminobenzotrifluoride" RELATED [NIST Chemistry WebBook:]
synonym: "ACBT" RELATED [ChEBI:]
synonym: "4-chloro-alpha,alpha,alpha-trifluoro-m-toluidine" RELATED [ChemIDplus:]
synonym: "3-(Trifluoromethyl)-4-chloroaniline" RELATED [ChemIDplus:]
synonym: "C7H5ClF3N" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(Cl)c(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASPDJZINBYYZRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23130
is_a: CHEBI:37143

[Term]
id: CHEBI:48973
name: 4-methoxy-2-nitroaniline
def: "A substituted 3-nitroanisole that has formula C7H8N2O3." []
synonym: "2-Nitro-p-anisidine" RELATED [ChemIDplus:]
synonym: "4-methoxy-2-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFMJFXFXQAFGBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48974
is_a: CHEBI:48975

[Term]
id: CHEBI:48977
name: 2-methoxy-5-nitroaniline
def: "A substituted 4-nitroanisole that has formula C7H8N2O3." []
synonym: "5-Nitro-o-anisidine" RELATED [ChemIDplus:]
synonym: "2-Methoxy-5-nitrobenzenamine" RELATED [ChemIDplus:]
synonym: "Fast Scarlet R" RELATED [ChemIDplus:]
synonym: "2-methoxy-5-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azoamine Scarlet K" RELATED [NIST Chemistry WebBook:]
synonym: "2-Amino-1-methoxy-4-nitrobenzene" RELATED [ChemIDplus:]
synonym: "2-Amino-4-nitroanisole" RELATED [ChemIDplus:]
synonym: "5-Nitro-2-methoxyaniline" RELATED [ChemIDplus:]
synonym: "C7H8N2O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(cc1N)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIPDVSLAMPAWTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48976
is_a: CHEBI:48975

[Term]
id: CHEBI:51615
name: 4-dimethylamino-4'-nitrostilbene
def: "A substituted aniline that has formula C16H16N2O2." []
synonym: "Amino-Nitrostilbene" RELATED [ChEBI:]
synonym: "Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)vinyl]aniline" RELATED [ChEBI:]
synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVLSIZITFJRWPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48975

[Term]
id: CHEBI:55545
name: 4-hydroxy-2,6-dimethylaniline
def: "An aniline derivative carrying 4-hydroxy and 2,-6-dimethyl substituents; a urinary metabolite of lidocaine." []
synonym: "4-amino-3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2,6-dimethylaniline" EXACT [ChemIDplus:]
synonym: "4-Amino-3,5-xylenol" RELATED [ChemIDplus:]
synonym: "1,3-Dimethyl-2-amino-5-xylenol" RELATED [ChemIDplus:]
synonym: "4-Amino-3,5-dimethylphenol" RELATED [ChemIDplus:]
synonym: "3,5-Dimethyl-4-aminophenol" RELATED [ChemIDplus:]
synonym: "C8H11NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)cc(C)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48975
is_a: CHEBI:33853

[Term]
id: CHEBI:107736
name: metoclopramide
alt_id: CHEBI:6898
def: "Metoclopramide is a primary amide resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine." []
synonym: "metoclopramide" RELATED INN [ChemIDplus:]
synonym: "Reliveran" RELATED BRAND_NAME [DrugBank:]
synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide" RELATED [ChEMBL:]
synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide" RELATED [ChemIDplus:]
synonym: "4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide" RELATED [ChemIDplus:]
synonym: "Elieten" RELATED BRAND_NAME [DrugBank:]
synonym: "metoclopramidum" RELATED INN [ChemIDplus:]
synonym: "metoclopramida" RELATED INN [ChemIDplus:]
synonym: "2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide" RELATED [ChemIDplus:]
synonym: "2-methoxy-5-chloroprocainamide" RELATED [ChemIDplus:]
synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33256
is_a: CHEBI:50996
is_a: CHEBI:48975
is_a: CHEBI:36683
relationship: is_conjugate_base_of CHEBI:61170

[Term]
id: CHEBI:63030
name: p-aminophenyl alpha-D-mannoside
def: "An alpha-D-mannoside having 4-aminophenyl as the anomeric substituent." []
synonym: "4-aminophenyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-OC6H4NH2" RELATED [ChEBI:]
synonym: "4-aminophenyl alpha-D-mannoside" RELATED [ChEBI:]
synonym: "p-aminophenyl alpha-D-mannopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-Manp-OC6H4NH2" RELATED [ChEBI:]
synonym: "4-Aminophenylmannoside" RELATED [ChemIDplus:]
synonym: "C12H17NO6" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIAKOEWBCMPCQR-GCHJQGSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27535
is_a: CHEBI:48975

[Term]
id: CHEBI:9337
name: sulfathiazole
def: "A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "2-(p-Aminobenzenesulfonamido)thiazole" RELATED [ChemIDplus:]
synonym: "Sulfanilamidothiazole" RELATED [ChemIDplus:]
synonym: "sulfathiazolum" RELATED INN [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulphonamido)thiazole" RELATED [ChemIDplus:]
synonym: "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Sulfanilylamino)thiazole" RELATED [ChemIDplus:]
synonym: "2-Sulfanilamidothiazol" RELATED [ChemIDplus:]
synonym: "N(1)-2-Thiazolylsulfanilamide" RELATED [ChemIDplus:]
synonym: "2-Sulfanilamidothiazole" RELATED [ChemIDplus:]
synonym: "2-Sulfonamidothiazole" RELATED [ChemIDplus:]
synonym: "sulfathiazol" RELATED INN [ChemIDplus:]
synonym: "Sulphathiazole" RELATED [ChemIDplus:]
synonym: "4-Amino-N-2-thiazolylbenzenesulfonamide" RELATED [ChemIDplus:]
synonym: "Sulfatiazol" RELATED INN [ChemIDplus:]
synonym: "sulfathiazole" RELATED INN [KEGG DRUG:]
synonym: "C9H9N3O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1nccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:35358
is_a: CHEBI:48975

[Term]
id: CHEBI:9309
name: N-succinylsulfathiazole
is_a: CHEBI:38418

[Term]
id: CHEBI:51874
name: auramine
def: "An aniline that has formula C17H21N3." []
synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(p-dimethylaminophenyl)methyleneimine" RELATED [ChemIDplus:]
synonym: "Brilliant Oil Yellow" RELATED [ChemIDplus:]
synonym: "Tetramethyl-p-diamino-imido-benzophenone" RELATED [ChemIDplus:]
synonym: "Apyonine auramine base" RELATED [ChemIDplus:]
synonym: "Auramine (free base)" RELATED [ChemIDplus:]
synonym: "4,4'-Dimethylaminobenzophenonimide" RELATED [ChEBI:]
synonym: "Yellow pyoctanine" RELATED [ChemIDplus:]
synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)" RELATED [ChemIDplus:]
synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPIYZTWMUGTEHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22562

[Term]
id: CHEBI:55546
name: 4-hydroxy-6-methylaniline
def: "An aniline derivative carrying 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine." []
synonym: "4-amino-3-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-m-cresol" RELATED [ChemIDplus:]
synonym: "2-Methyl-4-hydroxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "sulfamoxole" RELATED INN [KEGG DRUG:]
synonym: "4-Amino-3-methylphenol" RELATED [ChemIDplus:]
synonym: "p-Hydroxy-o-toluidine" RELATED [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-2-methylaniline" RELATED [NIST Chemistry WebBook:]
synonym: "p-Amino-m-cresol" RELATED [NIST Chemistry WebBook:]
synonym: "4-OH-6'-methylalanine" RELATED [ChEBI:]
synonym: "2-Amino-5-hydroxytoluene" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-o-toluidine" RELATED [ChemIDplus:]
synonym: "3-Methyl-4-aminophenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy-6'-methylalanine" RELATED [ChEBI:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)ccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGNGOGOOPUYKMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22562
is_a: CHEBI:33853

[Term]
id: CHEBI:22646
name: arylamine
is_a: CHEBI:32952

[Term]
id: CHEBI:21494
name: N-acetoxyarylamine
alt_id: CHEBI:13789
alt_id: CHEBI:7104
def: "Any arylamine having an acetytoxy group attached to the nitrogen." []
is_a: CHEBI:22646

[Term]
id: CHEBI:16395
name: N-acetoxy-1,1'-biphenyl-4-amine
alt_id: CHEBI:21493
alt_id: CHEBI:12541
alt_id: CHEBI:32703
alt_id: CHEBI:7103
def: "An N-acetoxyarylamine having 1,1'-biphenyl-4-amine as the arylamine component." []
synonym: "N-hydroxy-4-aminobiphenyl O-acetylated conjugate" RELATED [ChEBI:]
synonym: "O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyloxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetoxy-4-aminobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRUZSSFWZUVQMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21494

[Term]
id: CHEBI:21605
name: N-acetylarylamine
is_a: CHEBI:22646

[Term]
id: CHEBI:21489
name: N-D-glucosylarylamine
is_a: CHEBI:22646

[Term]
id: CHEBI:47320
name: 2-amino-6-chloropyrazine
is_a: CHEBI:38314
is_a: CHEBI:36683
is_a: CHEBI:22646

[Term]
id: CHEBI:24273
name: glucosaminylamine
is_a: CHEBI:32952

[Term]
id: CHEBI:15947
name: N-acetyl-beta-D-glucosaminylamine
alt_id: CHEBI:12448
alt_id: CHEBI:7182
alt_id: CHEBI:21594
def: "A glucosaminylamine that has formula C8H16N2O5." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-D-glucosaminylamine" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24273

[Term]
id: CHEBI:24436
name: guanidines
is_a: CHEBI:32952

[Term]
id: CHEBI:24442
name: guanidinoethyl methyl phosphates
is_a: CHEBI:24436
is_a: CHEBI:36711

[Term]
id: CHEBI:17175
name: guanidinoethyl methyl phosphate
alt_id: CHEBI:5561
alt_id: CHEBI:14370
alt_id: CHEBI:24441
def: "An organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents." []
synonym: "2-(carbamimidamido)ethyl methyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanidinoethyl methyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H12N3O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(O)(=O)OCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTALSLHNZQRENZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24442

[Term]
id: CHEBI:28968
name: N'-phosphoguanidinoethyl methyl hydrogen phosphate
alt_id: CHEBI:21439
alt_id: CHEBI:7063
alt_id: CHEBI:12530
def: "A guanidinoethyl methyl phosphate that has formula C4H13N3O7P2." []
synonym: "(6-hydroxy-6-oxido-5,7-dioxa-2-aza-6-phosphaoctan-1-imidoyl)phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{[imino(phosphonoamino)methyl]amino}ethyl methyl hydrogen phosphate" RELATED [IUPAC:]
synonym: "N'-phosphoguanidinoethyl methyl phosphate" RELATED [ChEBI:]
synonym: "N'-Phosphoguanidinoethyl methyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C4H13N3O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(O)(=O)OCCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKVVAASQKFJYKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58599
is_a: CHEBI:24442

[Term]
id: CHEBI:17431
name: agmatine
alt_id: CHEBI:18576
alt_id: CHEBI:2514
alt_id: CHEBI:13747
def: "A guanidine that has formula C5H14N4." []
synonym: "1-(4-aminobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-aminobutyl)guanidine" RELATED [ChEBI:]
synonym: "(4-aminobutyl)guanidine" RELATED [ChEBI:]
synonym: "Agmatine" EXACT [KEGG COMPOUND:]
synonym: "(4-Aminobutyl) guanidine" RELATED [KEGG COMPOUND:]
synonym: "C5H14N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58145
is_a: CHEBI:24436

[Term]
id: CHEBI:17358
name: N(4)-phosphoagmatine
alt_id: CHEBI:12642
alt_id: CHEBI:7387
alt_id: CHEBI:21840
def: "A phosphoramide that has formula C5H15N4O3P." []
synonym: "[4-(carbamimidamido)butyl]phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N4-Phosphoagmatine" RELATED [KEGG COMPOUND:]
synonym: "C5H15N4O3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYYDRBKHPQBWOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:58119

[Term]
id: CHEBI:16270
name: benzoylagmatine
alt_id: CHEBI:22737
alt_id: CHEBI:13884
alt_id: CHEBI:3039
def: "A guanidine that has formula C12H18N4O." []
synonym: "N-[4-(carbamimidamido)butyl]benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-guanidinobutyl)benzamide" RELATED [ChEBI:]
synonym: "benzoylagmatine" EXACT [UniProt:]
synonym: "Benzoylagmatine" EXACT [KEGG COMPOUND:]
synonym: "C12H18N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRBMNUPECIGKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57708
is_a: CHEBI:24436

[Term]
id: CHEBI:42820
name: guanidine
alt_id: CHEBI:24435
alt_id: CHEBI:42816
def: "An aminocarboxamidine, the parent compound of the guanidines." []
synonym: "iminourea" RELATED [NIST Chemistry WebBook:]
synonym: "aminomethanamidine" RELATED [NIST Chemistry WebBook:]
synonym: "guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gu" RELATED [ChEBI:]
synonym: "guanidin" RELATED [ChEBI:]
synonym: "H2N-C(=NH)-NH2" RELATED [IUPAC:]
synonym: "GUANIDINE" EXACT [PDBeChem:]
synonym: "CH5N3" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30087
is_a: CHEBI:24436
is_a: CHEBI:35359

[Term]
id: CHEBI:43089
name: N-hydroxyguanidine
def: "A member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group." []
synonym: "N-HYDROXYGUANIDINE" EXACT [PDBeChem:]
synonym: "Hydroxyguanidine" RELATED [ChemIDplus:]
synonym: "1-hydroxyguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH5N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFBHRSAKANVBKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:48551
name: guanidino group
alt_id: CHEBI:30091
alt_id: CHEBI:48091
synonym: "carbamimidamido group" RELATED [ChEBI:]
synonym: "H2N-C(=NH)-NH-" RELATED [IUPAC:]
synonym: "carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamimidoylamino" RELATED [IUPAC:]
synonym: "guanidino" RELATED [JCBN:]
synonym: "-NH-C(=NH)-NH2" RELATED [ChEBI:]
synonym: "CH4N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:39179
name: nitroguanidine
synonym: "nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "picrite" RELATED [NIST Chemistry WebBook:]
synonym: "CH4N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38780

[Term]
id: CHEBI:39180
name: 1-nitroguanidine
def: "A nitroguanidine that has formula CH4N4O2." []
synonym: "1-nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)N[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDCPFAYURAQKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39179

[Term]
id: CHEBI:39181
name: 2-nitroguanidine
def: "A nitroguanidine that has formula CH4N4O2." []
synonym: "2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=N[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDCPFAYURAQKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39179

[Term]
id: CHEBI:39178
name: clothianidin
def: "An N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3." []
synonym: "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:]
synonym: "CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38780
is_a: CHEBI:24436

[Term]
id: CHEBI:39177
name: (E)-clothianidin
def: "A clothianidin that has formula C6H8ClN5O2S." []
synonym: "(E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clothianidin" RELATED [ChemIDplus:]
synonym: "(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine" RELATED [ChemIDplus:]
synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39178
is_a: CHEBI:39182
is_a: CHEBI:36683
is_a: CHEBI:38418

[Term]
id: CHEBI:39183
name: dinotefuran
def: "A nitroguanidine insecticide that has formula C7H14N4O3." []
synonym: "1-methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine" RELATED [ChemIDplus:]
synonym: "1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dinotefuran" EXACT [ChemIDplus:]
synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "CNC(NCC1CCOC1)=N[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKBZOVFACRVRJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39182
is_a: CHEBI:26912

[Term]
id: CHEBI:39184
name: (E)-dinotefuran
def: "A dinotefuran that has formula C7H14N4O3." []
synonym: "(2E)-1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCC1CCOC1)=N/[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKBZOVFACRVRJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39183

[Term]
id: CHEBI:39182
name: nitroguanidine insecticide
is_a: CHEBI:24436
is_a: CHEBI:38780

[Term]
id: CHEBI:39185
name: thiamethoxam
def: "An oxadiazane that has formula C8H10ClN5O3S." []
synonym: "Thiamethoxam" EXACT [ChemIDplus:]
synonym: "3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine" RELATED [ChemIDplus:]
synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:]
synonym: "CN1COCN(Cc2cnc(Cl)s2)C1=NN(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWWZPOKUUAIXIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39182
is_a: CHEBI:48898

[Term]
id: CHEBI:39186
name: (E)-thiamethoxam
def: "A thiamethoxam that has formula C8H10ClN5O3S." []
synonym: "(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:]
synonym: "CN1COCN(Cc2cnc(Cl)s2)\\C1=N\\[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWWZPOKUUAIXIW-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39185

[Term]
id: CHEBI:21759
name: N-methyl-N'-nitro-N-nitrosoguanidine
def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" []
synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus:]
synonym: "MNG" RELATED [ChemIDplus:]
synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG COMPOUND:]
synonym: "Methylnitronitrosoguanidine" RELATED [KEGG COMPOUND:]
synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI:]
synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus:]
synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus:]
synonym: "MNNG" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI:]
synonym: "C2H5N5O3" RELATED FORMULA [ChEBI:]
synonym: "CN(N=O)C(=N)N[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZUNGTLZRAYYDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35800
is_a: CHEBI:39179

[Term]
id: CHEBI:16628
name: methylguanidine
alt_id: CHEBI:43998
alt_id: CHEBI:6876
alt_id: CHEBI:25304
alt_id: CHEBI:14600
def: "A guanidine that has formula C2H7N3." []
synonym: "Methylguanidin" RELATED [ChemIDplus:]
synonym: "N-methylguanidine" RELATED [NIST Chemistry WebBook:]
synonym: "monomethylguanidine" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-METHYLGUANIDINE" RELATED [PDBeChem:]
synonym: "Methylguanidine" EXACT [KEGG COMPOUND:]
synonym: "C2H7N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57840
is_a: CHEBI:24436

[Term]
id: CHEBI:3095
name: biguanide
def: "A guanidine that has formula C2H7N5." []
synonym: "Hbig" RELATED [IUPAC:]
synonym: "biguanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-triimidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidodicarbonimidic diamide" RELATED [IUPAC:]
synonym: "H2N-C(=NH)-NH-C(=NH)-NH2" RELATED [IUPAC:]
synonym: "Biguanide" EXACT [KEGG COMPOUND:]
synonym: "C2H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNCOSPRUTUOJCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:6801
name: metformin
def: "A guanidine that has formula C4H11N5." []
synonym: "Metformin" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethylimidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-Dimethylbiguanide" RELATED [ChemIDplus:]
synonym: "C4H11N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=N)NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:3614
name: chlorhexidine
def: "A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge." []
synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)" RELATED [ChemIDplus:]
synonym: "N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:]
synonym: "Chlorhexidine" EXACT [KEGG COMPOUND:]
synonym: "C22H30Cl2N10" RELATED FORMULA [ChEBI:]
synonym: "C22H30Cl2N10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:53662

[Term]
id: CHEBI:37937
name: bethanidine
def: "A guanidine that has formula C10H15N3." []
synonym: "betanidine" RELATED [ChemIDplus:]
synonym: "N,N'-dimethyl-N''-(phenylmethyl)-guanidine" RELATED [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "betanidine" RELATED INN [ChEBI:]
synonym: "betanidinum" RELATED INN [ChEBI:]
synonym: "betanidina" RELATED INN [ChEBI:]
synonym: "betanidine" RELATED INN [ChEBI:]
synonym: "C10H15N3" RELATED FORMULA [ChemIDplus:]
synonym: "CN\\C(NCc1ccccc1)=N/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIVZHWNOUVJHKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:5555
name: guanadrel
def: "A cyclic ketal that has formula C10H19N3O2." []
synonym: "guanadrel" RELATED INN [ChemIDplus:]
synonym: "guanadrelum" RELATED INN [ChemIDplus:]
synonym: "Guanadrel" EXACT [KEGG COMPOUND:]
synonym: "1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCC1COC2(CCCCC2)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:37948
is_a: CHEBI:59779

[Term]
id: CHEBI:5557
name: guanethidine
def: "An azocane that has formula C10H22N4." []
synonym: "guanethidinum" RELATED INN [ChEBI:]
synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-" RELATED [ChemIDplus:]
synonym: "Heptamethylenimine, 1-(2-guanidinoethyl)-" RELATED [ChemIDplus:]
synonym: "2-(1'-Azacyclooctyl)ethylguanidine" RELATED [ChemIDplus:]
synonym: "(2-(Octahydro-1-azocinyl)ethyl)guanidine" RELATED [ChemIDplus:]
synonym: "2-(1-N,N-Heptamethyleneimino)ethylguanidine" RELATED [ChemIDplus:]
synonym: "N-(2-Perhydroazocin-1-ylethyl)guanidine" RELATED [ChemIDplus:]
synonym: "guanethidine" RELATED INN [ChEBI:]
synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-" RELATED [ChemIDplus:]
synonym: "Guanethidine" EXACT [KEGG COMPOUND:]
synonym: "1-(2-azocan-1-ylethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanethidine" RELATED INN [ChEBI:]
synonym: "guanetidina" RELATED INN [ChEBI:]
synonym: "C10H22N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACGDKVXYNVEAGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:38791

[Term]
id: CHEBI:31347
name: camostat methanesulfonate
is_a: CHEBI:24436
is_a: CHEBI:38037

[Term]
id: CHEBI:3699
name: cimetidine
def: "An alkyl sulfide that has formula C10H16N6S." []
synonym: "N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine" RELATED [ChEBI:]
synonym: "cimetidinum" RELATED INN [ChemIDplus:]
synonym: "Ulcerfen" RELATED BRAND_NAME [DrugBank:]
synonym: "Cimetag" RELATED BRAND_NAME [DrugBank:]
synonym: "N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine" RELATED [NIST Chemistry WebBook:]
synonym: "1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine" RELATED [ChemIDplus:]
synonym: "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cimetidine" RELATED INN [ChemIDplus:]
synonym: "cimetidine" RELATED INN [ChEBI:]
synonym: "Tagamet HB 200" RELATED BRAND_NAME [DrugBank:]
synonym: "cimetidina" RELATED INN [ChemIDplus:]
synonym: "2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine" RELATED [NIST Chemistry WebBook:]
synonym: "C10H16N6S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:24780
is_a: CHEBI:22327
is_a: CHEBI:18379

[Term]
id: CHEBI:30731
name: cimetidine S-oxide
def: "A sulfoxide that has formula C10H16N6OS." []
synonym: "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl}ethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cimetidine sulfoxide" RELATED [ChemIDplus:]
synonym: "C10H16N6OS" RELATED FORMULA [ChemIDplus:]
synonym: "CN\\C(NCCS(=O)Cc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOJLJLYVNQFCRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:4975
name: famotidine
def: "A guanidine that has formula C8H15N7O2S3." []
synonym: "famotidinum" RELATED INN [ChemIDplus:]
synonym: "famotidine" RELATED INN [ChemIDplus:]
synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide" RELATED [ChemIDplus:]
synonym: "famotidina" RELATED INN [ChemIDplus:]
synonym: "3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide" RELATED [ChemIDplus:]
synonym: "N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide" RELATED [ChemIDplus:]
synonym: "Pepcid" RELATED BRAND_NAME [DrugBank:]
synonym: "3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine" RELATED [ChemIDplus:]
synonym: "C8H15N7O2S3" RELATED FORMULA [KEGG DRUG:]
synonym: "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUFQPHANEAPEMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:35358
is_a: CHEBI:24436

[Term]
id: CHEBI:17216
name: oxidized Cypridina luciferin
alt_id: CHEBI:25742
alt_id: CHEBI:14709
alt_id: CHEBI:7827
def: "A Cypridina luciferin that has formula C21H27N7O." []
synonym: "1-(3-{6-(1H-indol-3-yl)-3-[(2S)-2-methylbutanamido]pyrazin-2-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxidized Cypridina luciferin" EXACT [KEGG COMPOUND:]
synonym: "C21H27N7O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSYJEEMZZIZTSR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314
is_a: CHEBI:24436
relationship: is_conjugate_base_of CHEBI:58059
is_a: CHEBI:17073

[Term]
id: CHEBI:42708
name: 9-(2-\{[amino(iminio)methyl]amino\}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one
is_a: CHEBI:48134
is_a: CHEBI:21731
is_a: CHEBI:24436
is_a: CHEBI:19569

[Term]
id: CHEBI:17073
name: Cypridina luciferin
alt_id: CHEBI:20885
alt_id: CHEBI:12419
alt_id: CHEBI:4043
def: "An imidazopyrazine that has formula C22H27N7O." []
synonym: "[3-[3,7-dihydro-6-(1H-indol-3-yl)-2-[(S)-1-methyl-6-propyl]-3-oxoimidazo[1,2-a]pyrazin-8-yl]propyl]guanidine" RELATED [IUBMB:]
synonym: "1-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cypridinluciferin" RELATED [ChEBI:]
synonym: "Cypridina luciferin" EXACT [KEGG COMPOUND:]
synonym: "C22H27N7O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWPWSXGBDMGKKS-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:24828
is_a: CHEBI:24436
is_a: CHEBI:37847
relationship: is_conjugate_base_of CHEBI:58006

[Term]
id: CHEBI:40745
name: 2-\{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl\}guanidine
is_a: CHEBI:48337
is_a: CHEBI:24436

[Term]
id: CHEBI:40240
name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide
is_a: CHEBI:24436
is_a: CHEBI:38418
is_a: CHEBI:26513
is_a: CHEBI:48536

[Term]
id: CHEBI:48656
name: N-carbamimidoylpiperidine
synonym: "N-carbamimidoylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:24436

[Term]
id: CHEBI:42632
name: 2-(4-\{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl\}-1,3-thiazol-2-yl)guanidine
is_a: CHEBI:24436
is_a: CHEBI:38418
is_a: CHEBI:26961
is_a: CHEBI:22715

[Term]
id: CHEBI:50663
name: zanamivir
alt_id: CHEBI:10104
alt_id: CHEBI:46607
def: "A guanidine that has formula C12H20N4O7." []
synonym: "zanamivir" RELATED INN [KEGG DRUG:]
synonym: "5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" RELATED [IUPAC:]
synonym: "Relenza" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "4-guanidino-Neu5Ac2en" RELATED [ChemIDplus:]
synonym: "4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid" RELATED [ChemIDplus:]
synonym: "5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid" RELATED [ChemIDplus:]
synonym: "GANA" RELATED [ChemIDplus:]
synonym: "(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid" RELATED [IUPAC:]
synonym: "ZANAMIVIR" EXACT [PDBeChem:]
synonym: "C12H20N4O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:51043
name: tegaserod
def: "A hydrazine that has formula C16H23N5O." []
synonym: "1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine" RELATED [ChemIDplus:]
synonym: "tegaserod" RELATED INN [ChEBI:]
synonym: "tegaserod" RELATED INN [ChemIDplus:]
synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tegaserod" RELATED INN [ChEBI:]
synonym: "tegaserodum" RELATED INN [ChEBI:]
synonym: "C16H23N5O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9,11-12,19H,3-5,8,10H2,1-2H3,(H3,17,18,21)/b20-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIRCVWRUKQVUOZ-RGVLZGJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:35359
is_a: CHEBI:24631
is_a: CHEBI:24828

[Term]
id: CHEBI:40618
name: aminoguanidine
alt_id: CHEBI:475161
def: "A compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide." []
synonym: "hydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pimagedine" RELATED INN [ChemIDplus:]
synonym: "Guanyl hydrazine" RELATED [ChemIDplus:]
synonym: "2-aminoguanidine" RELATED [ChEBI:]
synonym: "AMINOGUANIDINE" EXACT [PDBeChem:]
synonym: "Imino semicarbazide" RELATED [ChemIDplus:]
synonym: "Monoaminoguanidine" RELATED [ChemIDplus:]
synonym: "2-azanylguanidine" RELATED [ChEBI:]
synonym: "AG" RELATED [ChEBI:]
synonym: "aminoguanidine" EXACT [ChEMBL:]
synonym: "hydrazinecarboximidamide" RELATED [ChEMBL:]
synonym: "CH6N4" RELATED FORMULA [ChEBI:]
synonym: "NNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAMNKKUPIHEESI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:125204
name: 4-guanidinobenzoic acid
alt_id: CHEBI:42695
def: "Benzoic acid substituted at the para position by a guanidino group." []
synonym: "p-guanidinobenzoic acid" RELATED [ChEBI:]
synonym: "4-Guanidino-benzoic acid" RELATED [ChEMBL:]
synonym: "4-carbamimidamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXTSBZBQQRIYCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:53662
name: biguanides
alt_id: CHEBI:35529
def: "A class of oral hypoglycemic drugs used for diabetes mellitus or prediabetes treatment. They have a structure based on the 2-carbamimidoylguanidine skeleton." []
is_a: CHEBI:24436

[Term]
id: CHEBI:53661
name: alexidine
def: "An amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge." []
synonym: "alexidine" RELATED INN [ChemIDplus:]
synonym: "N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:]
synonym: "N,N''''-hexane-1,6-diylbis[N'-(2-ethylhexyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)" RELATED [ChemIDplus:]
synonym: "alexidina" RELATED INN [ChemIDplus:]
synonym: "alexidinum" RELATED INN [ChemIDplus:]
synonym: "C26H56N10" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFVVNPBBFUSSHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53662

[Term]
id: CHEBI:8455
name: proguanil
def: "A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms." []
synonym: "proguanil" RELATED INN [ChemIDplus:]
synonym: "Chloroguanide" RELATED [KEGG COMPOUND:]
synonym: "N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide" RELATED [KEGG COMPOUND:]
synonym: "proguanilum" RELATED INN [ChemIDplus:]
synonym: "Chlorguanide" RELATED [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-5-isopropylbiguanide" RELATED [ChEBI:]
synonym: "N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53662
is_a: CHEBI:36683

[Term]
id: CHEBI:60257
name: N(omega)-methyl-L-arginine zwitterion
def: "The zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group." []
synonym: "(2S)-2-ammonio-5-(N'-methylcarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "CNC(=N)NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:35238
relationship: is_conjugate_base_of CHEBI:114953

[Term]
id: CHEBI:16209
name: hypotaurocyamine
alt_id: CHEBI:5840
alt_id: CHEBI:14430
def: "A guanidine that has formula C3H9N3O2S." []
synonym: "2-(carbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-guanidinoethanesulfinic acid" RELATED [ChEBI:]
synonym: "Hypotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCS(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYRKWKDNGQIWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:32989
name: N(omega)-phosphohypotaurocyamine
alt_id: CHEBI:12678
alt_id: CHEBI:7332
alt_id: CHEBI:21444
def: "A phosphoramide that has formula C3H10N3O5PS." []
synonym: "2-(phosphonocarbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-Phosphohypotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "N-Phosphohypotaurocyamine" RELATED [KEGG COMPOUND:]
synonym: "C3H10N3O5PS" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)CCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGZSALVJNJADDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:58652

[Term]
id: CHEBI:16652
name: 1,4-diguanidinobutane
alt_id: CHEBI:18931
alt_id: CHEBI:11172
alt_id: CHEBI:537
def: "A guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions." []
synonym: "N,N'''-1,4-Butanediylbisguanidine" RELATED [ChemIDplus:]
synonym: "1,1'-(butane-1,4-diyl)diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arcaine" RELATED [ChemIDplus:]
synonym: "Tetramethylenediguanide" RELATED [ChemIDplus:]
synonym: "1,4-Diguanidinobutane" EXACT [KEGG COMPOUND:]
synonym: "C6H16N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGMDNMBBCKDWTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37808
relationship: is_conjugate_base_of CHEBI:57848
is_a: CHEBI:24436

[Term]
id: CHEBI:17110
name: 1-guanidino-1-deoxy-scyllo-inositol
alt_id: CHEBI:11256
alt_id: CHEBI:625
alt_id: CHEBI:19042
def: "A derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group." []
synonym: "1-carbamimidamido-1-deoxy-scyllo-inositol" RELATED [ChEBI:]
synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carbamimidoylamino-1-deoxy-scyllo-inositol" RELATED [ChEBI:]
synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" RELATED [ChEBI:]
synonym: "1-Guanidino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [ChEBI:]
synonym: "C7H15N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXQDZCCPYLOHOJ-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58016
is_a: CHEBI:24436

[Term]
id: CHEBI:17156
name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol
alt_id: CHEBI:11347
alt_id: CHEBI:804
alt_id: CHEBI:19180
def: "A derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively." []
synonym: "1-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol" RELATED [KEGG COMPOUND:]
synonym: "C7H16N4O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXXWDCNDGPHMNA-FUHDGFEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58035
is_a: CHEBI:24436

[Term]
id: CHEBI:17228
name: taurocyamine
alt_id: CHEBI:26855
alt_id: CHEBI:9409
alt_id: CHEBI:15198
def: "The N-amidino derivative of taurine." []
synonym: "2-(carbamimidamido)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{[amino(imino)methyl]amino}ethanesulfonic acid" RELATED [IUPAC:]
synonym: "guanidinoethane sulfonic acid" RELATED [ChemIDplus:]
synonym: "N-(aminoiminomethyl) taurine" RELATED [ChEBI:]
synonym: "Taurocyamine" EXACT [KEGG COMPOUND:]
synonym: "C3H9N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436

[Term]
id: CHEBI:16621
name: N-phosphotaurocyamine
alt_id: CHEBI:12614
alt_id: CHEBI:7334
alt_id: CHEBI:21782
def: "The N-phospho derivative of taurocyamine." []
synonym: "Taurocyaminphosphate" RELATED [ChemIDplus:]
synonym: "2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphotaurocyamine" RELATED [ChemIDplus:]
synonym: "N(omega)-Phosphotaurocyamine" RELATED [KEGG COMPOUND:]
synonym: "N-Phosphotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "Taurocyamine phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H10N3O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOYGYOHHMWVUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:57838

[Term]
id: CHEBI:17845
name: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol
alt_id: CHEBI:19179
alt_id: CHEBI:803
alt_id: CHEBI:11346
def: "A guanidine that has formula C7H13N3O5." []
synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" RELATED [ChEBI:]
synonym: "1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [ChEBI:]
synonym: "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C7H13N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMPAYJAQJWVMJV-URDJKYRMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58291
is_a: CHEBI:24436

[Term]
id: CHEBI:27405
name: streptidine
alt_id: CHEBI:26781
alt_id: CHEBI:9280
def: "An amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups." []
synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus:]
synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus:]
synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI:]
synonym: "N,N'-bis(aminoiminomethyl)streptamine" RELATED [ChEBI:]
synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI:]
synonym: "Streptidine" EXACT [KEGG COMPOUND:]
synonym: "C8H18N6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSXMXWJPFIDEMT-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24436
is_a: CHEBI:61689

[Term]
id: CHEBI:28248
name: 2-deoxystreptidine
alt_id: CHEBI:1091
alt_id: CHEBI:19571
def: "An amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen." []
synonym: "1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxystreptidine" EXACT [KEGG COMPOUND:]
synonym: "C8H18N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYSUDYHJSLFULD-JDCCYXBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61689
is_a: CHEBI:24436
is_a: CHEBI:27136

[Term]
id: CHEBI:17076
name: streptomycin
alt_id: CHEBI:9284
alt_id: CHEBI:26784
alt_id: CHEBI:45745
alt_id: CHEBI:15119
def: "A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class" []
synonym: "SM" RELATED [KEGG DRUG:]
synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus:]
synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC:]
synonym: "streptomycin" RELATED INN [KEGG DRUG:]
synonym: "Kantrex" RELATED BRAND_NAME [DrugBank:]
synonym: "STREPTOMYCIN" EXACT [PDBeChem:]
synonym: "C21H39N7O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58007
is_a: CHEBI:26788

[Term]
id: CHEBI:24750
name: 5'-hydroxystreptomycin
def: "A streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring)" []
synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxystreptomycin" RELATED [ChemIDplus:]
synonym: "Reticulin" RELATED [ChemIDplus:]
synonym: "Streptomycin C" RELATED [ChemIDplus:]
synonym: "C21H39N7O13" RELATED FORMULA [ChEBI:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFNXOACBUMGOPC-HZYVHMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26788

[Term]
id: CHEBI:29076
name: 3''-adenylylstreptomycin
alt_id: CHEBI:1316
alt_id: CHEBI:19819
alt_id: CHEBI:11667
def: "A nucleotide-oligosaccharide that has formula C31H51N12O18P." []
synonym: "[3-(5'-adenylyl)-2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3''-Adenylylstreptomycin" EXACT [KEGG COMPOUND:]
synonym: "C31H51N12O18P" RELATED FORMULA [ChEBI:]
synonym: "C31H51N12O18P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXCKFFAFJMNLBC-YSLWDUGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787
is_a: CHEBI:35244
is_a: CHEBI:37096
relationship: is_conjugate_base_of CHEBI:58605

[Term]
id: CHEBI:17913
name: streptidine 6-phosphate
alt_id: CHEBI:26782
alt_id: CHEBI:9281
alt_id: CHEBI:15118
alt_id: CHEBI:9282
def: "A derivative of streptidine having a phosphate group at the 6-position." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptidine-6-phosphate" RELATED [ChemIDplus:]
synonym: "D-Streptamine, N,N'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "Streptidine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H19N6O7P" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUUGVWGQJIFFRM-FUHDGFEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26613

[Term]
id: CHEBI:17265
name: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate
alt_id: CHEBI:7664
alt_id: CHEBI:12703
alt_id: CHEBI:21930
def: "A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position." []
synonym: "Dihydrostreptosyl streptidine 6-phosphate" RELATED [ChemIDplus:]
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHSSP" RELATED [ChemIDplus:]
synonym: "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C14H29N6O11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUBKAAVMXLSLAZ-UVTYLADFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26613

[Term]
id: CHEBI:51032
name: epinastine
def: "An imidazodiazepine that has formula C16H15N3." []
synonym: "9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15N3" RELATED FORMULA [KEGG DRUG:]
synonym: "NC1=NCC2N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39305
is_a: CHEBI:24436

[Term]
id: CHEBI:51035
name: R-epinastine
def: "An epinastine that has R configuration at the chiral centre." []
synonym: "9,(13bR)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15N3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51032

[Term]
id: CHEBI:51036
name: S-epinastine
def: "An epinastine that has S configuration at the chiral centre." []
synonym: "9,(13bS)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15N3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51032

[Term]
id: CHEBI:32877
name: primary amine
alt_id: CHEBI:26265
alt_id: CHEBI:26263
alt_id: CHEBI:8407
alt_id: CHEBI:8409
def: "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group." []
synonym: "primaeres Amin" RELATED [ChEBI:]
synonym: "R-NH2" RELATED [IUPAC:]
synonym: "primary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Primary amine" EXACT [KEGG COMPOUND:]
synonym: "Primary monoamine" RELATED [KEGG COMPOUND:]
synonym: "H2NR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50994
is_a: CHEBI:32952

[Term]
id: CHEBI:17062
name: primary aliphatic amine
alt_id: CHEBI:13431
alt_id: CHEBI:8749
synonym: "RCH2NH2" RELATED [ChEBI:]
synonym: "primary aliphatic amines" RELATED [ChEBI:]
synonym: "RCH2NH2" RELATED [KEGG COMPOUND:]
synonym: "CH4NR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:32877
relationship: is_conjugate_base_of CHEBI:58001

[Term]
id: CHEBI:15862
name: ethylamine
alt_id: CHEBI:14228
alt_id: CHEBI:23998
alt_id: CHEBI:4897
alt_id: CHEBI:44361
def: "A two-carbon primary aliphatic amine." []
synonym: "1-aminoethane" RELATED [NIST Chemistry WebBook:]
synonym: "aminoethane" RELATED [NIST Chemistry WebBook:]
synonym: "ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylamine" EXACT [KEGG COMPOUND:]
synonym: "ETHANAMINE" RELATED [PDBeChem:]
synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062
relationship: is_conjugate_base_of CHEBI:566789

[Term]
id: CHEBI:22502
name: 2-aminoethyl group
synonym: "2-aminoethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoethyl group" RELATED [ChEBI:]
synonym: "C2H6N" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:37807
is_a: CHEBI:24433

[Term]
id: CHEBI:39505
name: 1-(1-phenylcyclopentyl)methylamine
def: "A cyclopentane that has formula C12H17N." []
synonym: "1-METHYLAMINE-1-BENZYL-CYCLOPENTANE" RELATED [PDBeChem:]
synonym: "1-Phenylcyclopentanemethylamine" RELATED [ChemIDplus:]
synonym: "1-(1-phenylcyclopentyl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N" RELATED FORMULA [PDBeChem:]
synonym: "NCC1(CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJWOFBVBNFLWLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062
is_a: CHEBI:23493

[Term]
id: CHEBI:2618
name: amantadine
synonym: "amantadinum" RELATED INN [ChemIDplus:]
synonym: "amantadina" RELATED INN [ChemIDplus:]
synonym: "Virosol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "1-aminoadamantane" RELATED [ChEBI:]
synonym: "Amantadine" EXACT [KEGG COMPOUND:]
synonym: "Aminoadamantane" RELATED [DrugBank:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-1-ylamine" RELATED [IUPAC:]
synonym: "Amantidine" RELATED [DrugBank:]
synonym: "1-adamantylamine" RELATED [ChEBI:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-1-amine" RELATED [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]decane-1-amine" RELATED [NIST Chemistry WebBook:]
synonym: "amantadine" RELATED INN [ChemIDplus:]
synonym: "1-adamantanamine" RELATED [NIST Chemistry WebBook:]
synonym: "Viregyt" RELATED BRAND_NAME [ChemIDplus:]
synonym: "adamantan-1-ylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "NC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:40519
relationship: is_conjugate_base_of CHEBI:48320
is_a: CHEBI:17062
is_a: CHEBI:51339

[Term]
id: CHEBI:34660
name: cyclopropylamine
synonym: "NC1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTJDQJBWANPRPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062

[Term]
id: CHEBI:15773
name: cyclohexylamine
alt_id: CHEBI:23485
alt_id: CHEBI:4017
alt_id: CHEBI:14054
def: "A primary aliphatic amine that has formula C6H13N." []
synonym: "cyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexylamine" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexanamine" RELATED [KEGG COMPOUND:]
synonym: "C6H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062
relationship: is_conjugate_base_of CHEBI:42939

[Term]
id: CHEBI:43799
name: butan-1-amine
def: "A primary aliphatic amine that has formula C4H11N." []
synonym: "n-butylamine" RELATED [ChemIDplus:]
synonym: "n-C4H9NH2" RELATED [NIST Chemistry WebBook:]
synonym: "mono-n-butylamine" RELATED [ChemIDplus:]
synonym: "butanamine" RELATED [NIST Chemistry WebBook:]
synonym: "n-Butylamin" RELATED [ChemIDplus:]
synonym: "monobutylamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-butylamine" RELATED [NIST Chemistry WebBook:]
synonym: "butylamine" RELATED [ChemIDplus:]
synonym: "1-butanamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-aminobutane" RELATED [ChemIDplus:]
synonym: "BUTYLAMINE" RELATED [PDBeChem:]
synonym: "1-Aminobutan" RELATED [ChemIDplus:]
synonym: "butan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11N" RELATED FORMULA [ChEBI:]
synonym: "CCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062

[Term]
id: CHEBI:50339
name: 4-aminobutyl group
synonym: "lysine side-chain" RELATED [ChEBI:]
synonym: "4-aminobutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:44639
name: tert-butylamine
def: "A primary aliphatic amine that has formula C4H11N." []
synonym: "Trimethylaminomethane" RELATED [ChemIDplus:]
synonym: "2-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-Dimethylethanamine" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-propanamine" RELATED [ChemIDplus:]
synonym: "TERTIARY-BUTYLAMINE" RELATED [PDBeChem:]
synonym: "1,1-Dimethylethylamine" RELATED [ChemIDplus:]
synonym: "Erbumine" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "t-Butylamine" RELATED [ChemIDplus:]
synonym: "C4H11N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17062
relationship: is_conjugate_base_of CHEBI:224366

[Term]
id: CHEBI:50048
name: phenylethylamine
synonym: "phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32877

[Term]
id: CHEBI:670
name: 1-phenylethylamine
def: "A phenylethylamine that has formula C8H11N." []
synonym: "alpha-aminoethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Phenylethylamine" RELATED [KEGG COMPOUND:]
synonym: "alpha-Methylbenzylamine" RELATED [KEGG COMPOUND:]
synonym: "1-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-1-phenylethane" RELATED [ChemIDplus:]
synonym: "alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-phenethylamine" RELATED [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50048

[Term]
id: CHEBI:35321
name: (1S)-1-phenylethanamine
def: "A 1-phenylethylamine that has formula C8H11N." []
synonym: "L-alpha-methylbenzylamine" RELATED [ChemIDplus:]
synonym: "(S)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:]
synonym: "L-(-)-alpha-phenylethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(alphaS)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:]
synonym: "(-)-alpha-phenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "L-(-)-1-phenylethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "L(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(1S)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:670

[Term]
id: CHEBI:35322
name: (1R)-1-phenylethanamine
def: "A 1-phenylethylamine that has formula C8H11N." []
synonym: "(alphaR)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:]
synonym: "(R)-alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "(1R)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alpha-methylbenzylamine" RELATED [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:670

[Term]
id: CHEBI:18397
name: 2-phenylethylamine
alt_id: CHEBI:14782
alt_id: CHEBI:25965
alt_id: CHEBI:8063
def: "A phenylethylamine having the phenyl substituent at the 2-position." []
synonym: "2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aminoethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-phenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "benzeneethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Phenylethylamine" RELATED [KEGG COMPOUND:]
synonym: "2-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "Phenethylamine" RELATED [KEGG COMPOUND:]
synonym: "Phenylethylamine" RELATED [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50048
relationship: is_conjugate_base_of CHEBI:225237

[Term]
id: CHEBI:136995
name: 3,4-dimethoxyphenylethylamine
def: "A derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions." []
synonym: "O,O-Dimethyldopamine" RELATED [ChemIDplus:]
synonym: "3,4-Dimethoxydopamine" RELATED [ChemIDplus:]
synonym: "Dimethoxyphenylethylamine" RELATED [ChemIDplus:]
synonym: "Homoveratrylamine" RELATED [ChemIDplus:]
synonym: "2-(3,4-Dimethoxy-phenyl)-ethylamine" RELATED [ChEMBL:]
synonym: "DIMPEA" RELATED [ChemIDplus:]
synonym: "beta-(3,4-Dimethyoxyphenyl)ethylamine" RELATED [ChemIDplus:]
synonym: "3,4-Dimethoxy-beta-phenylethylamine" RELATED [ChemIDplus:]
synonym: "3,4-Dimethoxybenzeneethanamine" RELATED [ChemIDplus:]
synonym: "3,4-Di-O-methyldopamine" RELATED [ChemIDplus:]
synonym: "DMPEA" RELATED [ChemIDplus:]
synonym: "Dopamine dimethyl ether" RELATED [ChemIDplus:]
synonym: "Dimethoxydopamine" RELATED [ChemIDplus:]
synonym: "Dimethylmescaline" RELATED [ChemIDplus:]
synonym: "2-(3,4-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dimethoxyphenethylamine" RELATED [ChemIDplus:]
synonym: "C10H15NO2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCN)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANOUKFYBOAKOIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50048
relationship: has_parent_hydride CHEBI:18397
is_a: CHEBI:32877

[Term]
id: CHEBI:266039
name: 4-methoxyphenylethylamine
def: "A primary amine consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position." []
synonym: "4-Methoxyphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methoxy-beta-phenylethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Homoanisylamine" RELATED [ChEBI:]
synonym: "O-Methyltyramine" RELATED [ChemIDplus:]
synonym: "4-Methoxy-2-phenethylamine" RELATED [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:]
synonym: "2-(p-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:]
synonym: "4-Methoxybenzeneethanamine" RELATED [ChemIDplus:]
synonym: "p-Methoxyphenethylamine" RELATED [ChemIDplus:]
synonym: "p-Methoxyphenylethylamine" RELATED [ChemIDplus:]
synonym: "4-Methoxyphenethylamine" RELATED [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(4-methoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13NO" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCN)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTPVSOCPYWDIFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
relationship: has_parent_hydride CHEBI:18397

[Term]
id: CHEBI:40538
name: benzylamine
def: "A primary amine compound having benzyl as the N-substituent." []
synonym: "(phenylmethyl)amine" RELATED [ChemIDplus:]
synonym: "Benzenemethanamine" RELATED [KEGG COMPOUND:]
synonym: "omega-aminotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "(aminomethyl)benzene" RELATED [ChemIDplus:]
synonym: "1-phenylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "BENZYLAMINE" EXACT [PDBeChem:]
synonym: "N-benzylamine" RELATED [NIST Chemistry WebBook:]
synonym: "monobenzylamine" RELATED [ChemIDplus:]
synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
relationship: is_conjugate_base_of CHEBI:225238

[Term]
id: CHEBI:50471
name: primary arylamine
is_a: CHEBI:32877

[Term]
id: CHEBI:50448
name: naphthylamine
synonym: "naftilamina" RELATED [ChEBI:]
synonym: "Aminonaphthalin" RELATED [ChEBI:]
synonym: "Naphthylamin" RELATED [ChEBI:]
synonym: "naphthalenamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38034
is_a: CHEBI:50471

[Term]
id: CHEBI:27878
name: 2-naphthylamine
alt_id: CHEBI:19723
alt_id: CHEBI:1223
def: "A naphthylamine that has formula C10H9N." []
synonym: "naphthalen-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "BNA" RELATED [ChemIDplus:]
synonym: "2-Naphthylamin" RELATED [ChemIDplus:]
synonym: "beta-Naphthylamin" RELATED [NIST Chemistry WebBook:]
synonym: "2-naftilamina" RELATED [ChEBI:]
synonym: "6-naphthylamine" RELATED [ChemIDplus:]
synonym: "beta-naphthylamine" RELATED [NIST Chemistry WebBook:]
synonym: "beta-naftilamina" RELATED [NIST Chemistry WebBook:]
synonym: "2-Naphthylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthalenamine" RELATED [KEGG COMPOUND:]
synonym: "2-Aminonaphthalene" RELATED [KEGG COMPOUND:]
synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBIJLHTVPXGSAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50448

[Term]
id: CHEBI:50450
name: 1-naphthylamine
alt_id: CHEBI:34098
alt_id: CHEBI:50449
def: "A naphthylamine that has formula C10H9N." []
synonym: "1-Naphthylamine" EXACT [KEGG COMPOUND:]
synonym: "1-naphthalenamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-naftilamina" RELATED [ChemIDplus:]
synonym: "alpha-naphthylamine" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalen-1-ylamine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-aminonaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminonaphthalene" RELATED [ChemIDplus:]
synonym: "1-Naphthylamin" RELATED [ChemIDplus:]
synonym: "1-naphthalamine" RELATED [ChemIDplus:]
synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUFPHBVGCFYCNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50448

[Term]
id: CHEBI:34871
name: N-hydroxynaphthalen-1-amine
def: "A N-substituted amine that has formula C10H9NO." []
synonym: "N-1-naphthylhydroxylamine" RELATED [ChemIDplus:]
synonym: "N-hydroxynaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-1-naphthylamine" RELATED [ChemIDplus:]
synonym: "1-hydroxyaminonaphthalene" RELATED [ChemIDplus:]
synonym: "alpha-naphthylhydroxylamine" RELATED [ChemIDplus:]
synonym: "1-Naphthylhydroxylamine" RELATED [KEGG COMPOUND:]
synonym: "N-hydroxy-1-naphthalenamine" RELATED [ChemIDplus:]
synonym: "N-Hydroxy-1-aminonaphthalene" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWFINLADSFPMHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35323

[Term]
id: CHEBI:47800
name: anthracenamine
synonym: "anthracenamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:47801
is_a: CHEBI:50471

[Term]
id: CHEBI:34260
name: anthracen-2-amine
def: "An anthracenamine that has formula C14H11N." []
synonym: "anthracen-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoanthracene" RELATED [KEGG COMPOUND:]
synonym: "2-anthrylamine" RELATED [ChemIDplus:]
synonym: "2-anthracenamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Anthramine" RELATED [KEGG COMPOUND:]
synonym: "beta-aminoanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "2-anthracylamine" RELATED [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCSBALJAGZKWFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47800

[Term]
id: CHEBI:40678
name: anthracen-1-amine
def: "An anthracenamine that has formula C14H11N." []
synonym: "1-anthracenamine" RELATED [NIST Chemistry WebBook:]
synonym: "1-anthrylamine" RELATED [ChemIDplus:]
synonym: "1-aminoanthracene" RELATED [ChemIDplus:]
synonym: "anthracen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-anthramine" RELATED [NIST Chemistry WebBook:]
synonym: "1-anthracylamine" RELATED [ChemIDplus:]
synonym: "ANTHRACEN-1-YLAMINE" RELATED [PDBeChem:]
synonym: "alpha-aminoanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUENFNPLGJCNRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47800

[Term]
id: CHEBI:50472
name: anthracen-9-amine
def: "An anthracenamine that has formula C14H11N." []
synonym: "anthracen-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-aminoanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "9-anthramine" RELATED [ChemIDplus:]
synonym: "10-anthracylamine" RELATED [ChemIDplus:]
synonym: "9-anthracenamine" RELATED [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHNICELDCMPPDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47800

[Term]
id: CHEBI:50473
name: phenanthrenamine
is_a: CHEBI:50471

[Term]
id: CHEBI:50475
name: phenanthren-9-amine
alt_id: CHEBI:50474
alt_id: CHEBI:40368
def: "A phenanthrenamine that has formula C14H11N." []
synonym: "phenanthren-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-aminophenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "9-phenanthrylamine" RELATED [NIST Chemistry WebBook:]
synonym: "9-phenanthrenamine" RELATED [NIST Chemistry WebBook:]
synonym: "9-AMINOPHENANTHRENE" RELATED [PDBeChem:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIHQWOBUUIPWAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50473

[Term]
id: CHEBI:53613
name: 2,5-dimethyl-p-phenylenediamine
def: "p-Xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine." []
synonym: "2,5-dimethylphenylene-1,4-diamine" RELATED [ChEBI:]
synonym: "1,4-dimethylphenylene-2,5-diamine" RELATED [ChEBI:]
synonym: "2,5-dimethyl-1,4-benzoquinonediamine" RELATED [ChEBI:]
synonym: "2,5-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-2,5-dimethylaniline" RELATED [ChemIDplus:]
synonym: "C8H12N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(N)c(C)cc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWAPJIHJXDYDPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50471
relationship: has_parent_hydride CHEBI:27417

[Term]
id: CHEBI:174690
name: clenbuterol
def: "Clenbuterol is a primary arylamine that is 2,6-dichloroaniline in which the hydrogen at position 4 is substituted by a 2-(tert-butylamino)-1-hydroxyethyl group." []
synonym: "(+-)-clenbuterol" RELATED [ChEBI:]
synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol" RELATED [ChemIDplus:]
synonym: "clenbuterolum" RELATED INN [ChemIDplus:]
synonym: "CLENBUTEROL" EXACT [ChEMBL:]
synonym: "1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol" RELATED [ChEMBL:]
synonym: "clenbuterol" RELATED INN [ChemIDplus:]
synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol" RELATED [ChemIDplus:]
synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:36683
is_a: CHEBI:50471
is_a: CHEBI:50995
relationship: is_conjugate_base_of CHEBI:61153
is_a: CHEBI:22478

[Term]
id: CHEBI:59567
name: (R)-clenbuterol
def: "The (R)-enantiomer of clenbuterol." []
synonym: "clenbuterol" RELATED INN [ChEBI:]
synonym: "clenbuterolum" RELATED INN [ChEBI:]
synonym: "(R)-(-)-clenbuterol" RELATED [ChEBI:]
synonym: "(-)-clenbuterol" RELATED [ChEBI:]
synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STJMRWALKKWQGH-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:174690

[Term]
id: CHEBI:59568
name: (S)-clenbuterol
def: "The (S)-enantiomer of clenbuterol." []
synonym: "clenbuterol" RELATED INN [ChEBI:]
synonym: "clenbuterolum" RELATED INN [ChEBI:]
synonym: "(S)-(+)-clenbuterol" RELATED [ChEBI:]
synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-clenbuterol" RELATED [ChEBI:]
synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STJMRWALKKWQGH-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:174690

[Term]
id: CHEBI:6367
name: lamotrigine
def: "Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6." []
synonym: "lamotrigine" RELATED INN [ChemIDplus:]
synonym: "lamotriginum" RELATED INN [ChemIDplus:]
synonym: "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lamictal" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "lamotrigina" RELATED INN [ChemIDplus:]
synonym: "3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine" RELATED [ChemIDplus:]
synonym: "C9H7Cl2N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39410
is_a: CHEBI:36683
is_a: CHEBI:50471

[Term]
id: CHEBI:8080
name: phentermine
def: "A primary amine that has formula C10H15N." []
synonym: "fentermina" RELATED INN [ChemIDplus:]
synonym: "2-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha-Dimethylphenethylamine" RELATED [KEGG COMPOUND:]
synonym: "phenterminum" RELATED INN [ChemIDplus:]
synonym: "phentermine" RELATED INN [ChemIDplus:]
synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(N)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
relationship: is_conjugate_base_of CHEBI:50508

[Term]
id: CHEBI:9445
name: terazosin
def: "A primary amine that has formula C19H25N5O4." []
synonym: "terazosine" RELATED INN [WHO MedNet:]
synonym: "terazosina" RELATED INN [WHO MedNet:]
synonym: "Terazosin" EXACT [KEGG COMPOUND:]
synonym: "Terazosine" RELATED [KEGG COMPOUND:]
synonym: "terazosin" RELATED INN [WHO MedNet:]
synonym: "terazosinum" RELATED INN [WHO MedNet:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine" RELATED [ChemIDplus:]
synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
is_a: CHEBI:38530
is_a: CHEBI:26144
is_a: CHEBI:24129

[Term]
id: CHEBI:53653
name: 4-(aminomethyl)octane-1,8-diamine
def: "A compound comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5." []
synonym: "4-(aminomethyl)octane-1,8-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,6-Tri(aminomethyl)hexane" RELATED [ChemIDplus:]
synonym: "4-(Aminomethyl)-1,8-octanediamine" RELATED [ChemIDplus:]
synonym: "4-aminomethyl-1,8-octanediamine" RELATED [ChEBI:]
synonym: "1,8-Diamino-4-aminomethyloctane" RELATED [ChemIDplus:]
synonym: "Triaminononane" RELATED [ChemIDplus:]
synonym: "C9H23N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCC(CN)CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMJBXEZHJUYJQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877

[Term]
id: CHEBI:55436
name: 2-arylethylamine
def: "A primary amine of general formula RCH2CH2NH2 where R represents an aryl moiety." []
synonym: "2-arylethylamines" RELATED [ChEBI:]
synonym: "C2H6NR" RELATED FORMULA [ChEBI:]
synonym: "NCC[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:32877

[Term]
id: CHEBI:189669
name: 2,5-dimethoxy-4-bromophenethylamine
def: "A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl." []
synonym: "2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine" RELATED [ChemIDplus:]
synonym: "2-(4-bromo-2,5-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Bromo-2,5-dimethoxyphenylethylamine" RELATED [ChemIDplus:]
synonym: "4-Bromo-2,5-dimethoxyphenethylamine" RELATED [ChemIDplus:]
synonym: "C10H14BrNO2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CCN)c(OC)cc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMHOBZXQZVXHBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55436

[Term]
id: CHEBI:59170
name: betazole
def: "Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function." []
synonym: "betazol" RELATED INN [ChemIDplus:]
synonym: "1H-pyrazole-3-ethanamine" RELATED [ChEBI:]
synonym: "betazole" RELATED INN [ChemIDplus:]
synonym: "2-(1H-pyrazol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "betazolum" RELATED INN [ChemIDplus:]
synonym: "2-(3-pyrazolyl)ethylamine" RELATED [ChemIDplus:]
synonym: "3-(2-aminoethyl)pyrazole" RELATED [ChemIDplus:]
synonym: "ametazole" RELATED [DrugBank:]
synonym: "2-(1H-pyrazol-5-yl)ethanamine" RELATED [IUPAC:]
synonym: "3-(beta-aminoethyl)pyrazole" RELATED [ChEBI:]
synonym: "C5H9N3" RELATED FORMULA [ChEBI:]
synonym: "NCCc1cc[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXDFEQONERDKSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
is_a: CHEBI:26410

[Term]
id: CHEBI:4474
name: dezocine
alt_id: CHEBI:618361
def: "(7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness." []
synonym: "(-)-13beta-amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-ol" RELATED [ChemIDplus:]
synonym: "Dezocine" EXACT [KEGG COMPOUND:]
synonym: "dezocina" RELATED INN [ChemIDplus:]
synonym: "(5R,11S,13S)-13-amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzocyclodecen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dezocinum" RELATED INN [ChemIDplus:]
synonym: "dezocine" RELATED INN [ChemIDplus:]
synonym: "C16H23NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32877
is_a: CHEBI:33853

[Term]
id: CHEBI:16181
name: 1-amino-1-deoxy-scyllo-inositol
alt_id: CHEBI:606
alt_id: CHEBI:11249
alt_id: CHEBI:11248
alt_id: CHEBI:19021
def: "A primary amine that has formula C6H13NO5." []
synonym: "(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "1-amino-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Amino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:]
synonym: "scyllo-Inosamine" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57671
is_a: CHEBI:32877

[Term]
id: CHEBI:32863
name: secondary amine
alt_id: CHEBI:26618
alt_id: CHEBI:9078
def: "A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups." []
synonym: "R2NH" RELATED [IUPAC:]
synonym: "secondary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "sekundaeres Amin" RELATED [ChEBI:]
synonym: "Secondary amine" EXACT [KEGG COMPOUND:]
synonym: "HNR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50995
is_a: CHEBI:32952

[Term]
id: CHEBI:35677
name: betahistine
def: "An aminoalkylpyridine that has formula C8H12N2." []
synonym: "N-methyl-2-pyridin-2-ylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[2-(methylamino)ethyl]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "N-methyl-2-(2-pyridinyl)ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(beta-methylaminoethyl)pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "N-methyl-2-pyridineethanamine" RELATED [ChemIDplus:]
synonym: "[2-(2-pyridyl)ethyl]methylamine" RELATED [NIST Chemistry WebBook:]
synonym: "C8H12N2" RELATED FORMULA [ChemIDplus:]
synonym: "CNCCc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:38198

[Term]
id: CHEBI:2549
name: albuterol
def: "A phenylethanolamine that has formula C13H21NO3." []
synonym: "Proventil" RELATED [KEGG DRUG:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salbutamol" RELATED [ChemIDplus:]
synonym: "Albuterol" EXACT [KEGG DRUG:]
synonym: "C13H21NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:25990

[Term]
id: CHEBI:8746
name: (R)-salbutamol
def: "An albuterol that has formula C13H21NO3." []
synonym: "Levosalbutamol" RELATED [ChemIDplus:]
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Albuterol" RELATED [ChemIDplus:]
synonym: "(R)-albuterol" RELATED [ChEBI:]
synonym: "(-)-Salbutamol" RELATED [ChemIDplus:]
synonym: "Levalbuterol" RELATED [KEGG COMPOUND:]
synonym: "R-Salbutamol" RELATED [KEGG COMPOUND:]
synonym: "C13H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDAUXUAQIAJITI-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2549

[Term]
id: CHEBI:49960
name: vandetanib
alt_id: CHEBI:49959
alt_id: CHEBI:38942
def: "A quinazoline that has formula C22H24BrFN4O2." []
synonym: "4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE" RELATED [PDBeChem:]
synonym: "vande-tanib" RELATED [ChEBI:]
synonym: "N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zactima" RELATED [ChemIDplus:]
synonym: "ZD6474" RELATED [ChEBI:]
synonym: "C22H24BrFN4O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:32863
is_a: CHEBI:38530
is_a: CHEBI:26151
is_a: CHEBI:37141
is_a: CHEBI:37143

[Term]
id: CHEBI:39080
name: linkable vandetanib analogue
def: "An analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl." []
synonym: "7-(4-aminobutoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H20BrFN4O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPTAONFDHQEUMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:37141
is_a: CHEBI:37143
is_a: CHEBI:38530

[Term]
id: CHEBI:4640
name: diphenylamine
def: "Aromatic amine containing two phenyl substituents." []
synonym: "(phenylamino)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "N-phenylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-diphenylamine" RELATED [ChemIDplus:]
synonym: "DPA" RELATED [NIST Chemistry WebBook:]
synonym: "N-phenylbenzenamine" RELATED [ChemIDplus:]
synonym: "Diphenylamine" EXACT [KEGG COMPOUND:]
synonym: "C6H5-NH-C6H5" RELATED [IUPAC:]
synonym: "anilinobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863

[Term]
id: CHEBI:38944
name: amoscanate
def: "A nitro compound that has formula C13H9N3O2S." []
synonym: "isothiocyanic acid, p-(p-nitroanilino)phenyl ester" RELATED [ChemIDplus:]
synonym: "amoscanatum" RELATED INN [ChemIDplus:]
synonym: "4-isothiocyanato-N-(4-nitrophenyl)benzenamine" RELATED [ChemIDplus:]
synonym: "nithiocyamine" RELATED [ChemIDplus:]
synonym: "p-(p-nitroanilino)phenyl isothiocyanate" RELATED [ChemIDplus:]
synonym: "4-(4-Nitroanilino)phenylisothiocyanat" RELATED [ChemIDplus:]
synonym: "4-isothiocyanato-4'-nitrodiphenylamine" RELATED [ChemIDplus:]
synonym: "4-isothiocyanato-N-(4-nitrophenyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "amoscanato" RELATED INN [ChemIDplus:]
synonym: "amoscanate" RELATED INN [ChemIDplus:]
synonym: "C13H9N3O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKVNAGXPRSYHLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:35715

[Term]
id: CHEBI:59038
name: p-aminodiphenylamine
def: "The 4-amino derivative of diphenylamine." []
synonym: "N-Phenyl-p-aminoaniline" RELATED [ChemIDplus:]
synonym: "N, 4'-Bianiline" RELATED [ChemIDplus:]
synonym: "4-Aminodiphenylamine" RELATED [ChemIDplus:]
synonym: "N-4'-Bianiline" RELATED [ChemIDplus:]
synonym: "N-Phenyl-1,4-benzenediamine" RELATED [ChemIDplus:]
synonym: "N-Phenyl-p-phenylenediamine" RELATED [ChemIDplus:]
synonym: "p-(Phenylamino)aniline" RELATED [ChemIDplus:]
synonym: "N-(4-Aminophenyl)aniline" RELATED [ChemIDplus:]
synonym: "N-Phenyl-1,4-phenylenediamine" RELATED [ChemIDplus:]
synonym: "p-Semidine" RELATED [ChEBI:]
synonym: "Azosalt R" RELATED [ChemIDplus:]
synonym: "Luxan Black R" RELATED [ChemIDplus:]
synonym: "p-Anilinoaniline" RELATED [ChemIDplus:]
synonym: "p-Aminodiphenylamine" EXACT [ChemIDplus:]
synonym: "N-phenylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(Nc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATGUVEKSASEFFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863

[Term]
id: CHEBI:8499
name: propranolol
def: "A propanolamine that has formula C16H21NO2." []
synonym: "Propanolol" RELATED [NIST Chemistry WebBook:]
synonym: "1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "Propanalol" RELATED [NIST Chemistry WebBook:]
synonym: "propranolol" RELATED INN [ChemIDplus:]
synonym: "Propranolol" EXACT [KEGG COMPOUND:]
synonym: "1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol" RELATED [IUPAC:]
synonym: "beta-Propranolol" RELATED [NIST Chemistry WebBook:]
synonym: "propranolol" RELATED INN [WHO MedNet:]
synonym: "propranololum" RELATED INN [WHO MedNet:]
synonym: "propranololo" RELATED [WHO MedNet:]
synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:35533

[Term]
id: CHEBI:8736
name: (R)-(+)-propranolol
def: "A propranolol that has formula C16H21NO2." []
synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "R (+)-Propanolol" RELATED [KEGG COMPOUND:]
synonym: "Dexpropranolol" RELATED [KEGG COMPOUND:]
synonym: "dexpropranolol" RELATED INN [WHO MedNet:]
synonym: "(+)-Propranolol" RELATED [ChemIDplus:]
synonym: "2R-Propranolol" RELATED [ChemIDplus:]
synonym: "D-Propranolol" RELATED [ChemIDplus:]
synonym: "dexpropranolol" RELATED INN [ChEBI:]
synonym: "dexpropranololum" RELATED INN [WHO MedNet:]
synonym: "R-(+)-Propranolol" RELATED [KEGG COMPOUND:]
synonym: "(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "Dextropropranolol" RELATED [ChemIDplus:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQHHHDLHHXJYJD-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8499

[Term]
id: CHEBI:41755
name: N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine
is_a: CHEBI:24129
is_a: CHEBI:32863
is_a: CHEBI:26421

[Term]
id: CHEBI:8214
name: pindolol
def: "An indole which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol." []
synonym: "pindololum" RELATED INN [ChemIDplus:]
synonym: "pindolol" EXACT [KEGG DRUG:]
synonym: "Betapindol" RELATED BRAND_NAME [DrugBank:]
synonym: "Blockin L" RELATED BRAND_NAME [DrugBank:]
synonym: "Glauco-Visken" RELATED BRAND_NAME [DrugBank:]
synonym: "4-(2-hydroxy-3-isopropylaminopropoxy)-indole" RELATED [ChemIDplus:]
synonym: "Visken" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pinbetol" RELATED BRAND_NAME [DrugBank:]
synonym: "Cardilate" RELATED BRAND_NAME [DrugBank:]
synonym: "Prinodolol" RELATED BRAND_NAME [DrugBank:]
synonym: "Pynastin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Pindolol" EXACT [KEGG COMPOUND:]
synonym: "Decreten" RELATED BRAND_NAME [DrugBank:]
synonym: "Durapindol" RELATED BRAND_NAME [DrugBank:]
synonym: "Pectobloc" RELATED BRAND_NAME [DrugBank:]
synonym: "pindolol" EXACT [IUPHAR:]
synonym: "1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:]
synonym: "Carvisken" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Blocklin L" RELATED BRAND_NAME [DrugBank:]
synonym: "pindolol" RELATED INN [ChemIDplus:]
synonym: "1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:]
synonym: "Calvisken" RELATED BRAND_NAME [DrugBank:]
synonym: "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol" RELATED [IUPHAR:]
synonym: "Blocklin-L" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "CC(C)NCC(O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:32863

[Term]
id: CHEBI:48280
name: (R)-(+)-pindolol
def: "A pindolol that has formula C14H20N2O2." []
synonym: "(2R)-1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol" RELATED [ChemIDplus:]
synonym: "(2R)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:]
synonym: "(2R)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-pindolol" RELATED [ChEBI:]
synonym: "(R)-pindolol" RELATED [ChEBI:]
synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8214

[Term]
id: CHEBI:48281
name: (S)-(-)-pindolol
def: "A pindolol that has formula C14H20N2O2." []
synonym: "(2S)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:]
synonym: "(-)-pindolol" RELATED [ChEBI:]
synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:]
synonym: "(S)-pindolol" RELATED [ChEBI:]
synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8214

[Term]
id: CHEBI:50981
name: secondary aliphatic amine
synonym: "secondary aliphatic amines" RELATED [ChEBI:]
synonym: "secondary aliphatic amine" EXACT [ChEBI:]
synonym: "[*]CN[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:32863
relationship: is_conjugate_base_of CHEBI:58855

[Term]
id: CHEBI:59018
name: N-methylcyclohexylamine
def: "A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups." []
synonym: "1-Methylcyclohexylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Methylcyclohexylamine" RELATED [ChemIDplus:]
synonym: "N-Methylcyclohexanamine" RELATED [ChemIDplus:]
synonym: "N-Cyclohexyl-N-methylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(Methylamino)cyclohexane" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-cyclohexylamine" RELATED [ChemIDplus:]
synonym: "N-Cyclohexylmethylamine" RELATED [ChemIDplus:]
synonym: "Cyclohexylmethylamine" RELATED [ChemIDplus:]
synonym: "N-methylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N" RELATED FORMULA [ChEBI:]
synonym: "CNC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTUVJUMINZSXGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50981

[Term]
id: CHEBI:59019
name: N-methylbutylamine
def: "A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups." []
synonym: "Methylbutylamine" RELATED [ChemIDplus:]
synonym: "N-(Methyl) butyl amine" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-butylamine" RELATED [ChemIDplus:]
synonym: "N-methyl-1-butanamine" RELATED [ChemIDplus:]
synonym: "N-Butylmethylamine" RELATED [ChemIDplus:]
synonym: "N-Methyl butylamine" RELATED [ChemIDplus:]
synonym: "Methyl-N-butylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Butylmethylamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-n-butylamine" RELATED [ChemIDplus:]
synonym: "N-Methylbutanamine" RELATED [ChemIDplus:]
synonym: "N-Butyl-N-methylamine" RELATED [ChemIDplus:]
synonym: "C5H13N" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50981

[Term]
id: CHEBI:51038
name: minaprine
def: "A pyridazine that has formula C17H22N4O." []
synonym: "4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin" RELATED [ChemIDplus:]
synonym: "minaprina" RELATED INN [ChEBI:]
synonym: "minaprinum" RELATED INN [ChEBI:]
synonym: "minaprine" RELATED INN [ChEBI:]
synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine" RELATED [ChemIDplus:]
synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine" RELATED [ChemIDplus:]
synonym: "C17H22N4O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDMWSLGGVTVJPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37921
is_a: CHEBI:32863
is_a: CHEBI:38785

[Term]
id: CHEBI:3175
name: brimonidine
synonym: "brimonidinum" RELATED INN [WHO MedNet:]
synonym: "Brimonidine" EXACT [KEGG COMPOUND:]
synonym: "Bromoxidine" RELATED [ChemIDplus:]
synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline" RELATED [ChemIDplus:]
synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "brimonidina" RELATED INN [ChEBI:]
synonym: "brimonidine" RELATED INN [WHO MedNet:]
synonym: "brimonidine" EXACT [ChemIDplus:]
synonym: "Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38771
is_a: CHEBI:32863
is_a: CHEBI:24780

[Term]
id: CHEBI:51209
name: pseudoephedrine
def: "A secondary amine that has formula C10H15NO." []
synonym: "pseudoephedrine" RELATED INN [WHO MedNet:]
synonym: "(+)-psi-Ephedrine" RELATED [ChemIDplus:]
synonym: "L-(+)-Pseudoephedrine" RELATED [ChemIDplus:]
synonym: "(+)-(1S,2S)-Pseudoephedrine" RELATED [ChemIDplus:]
synonym: "(+)-threo-Ephedrine" RELATED [ChemIDplus:]
synonym: "Isoephedrine" RELATED [ChemIDplus:]
synonym: "Psi-ephedrine" RELATED [ChemIDplus:]
synonym: "pseudoephedrine" RELATED INN [WHO MedNet:]
synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-Pseudoephedrine" RELATED [ChemIDplus:]
synonym: "trans-Ephedrine" RELATED [ChemIDplus:]
synonym: "d-Isoephedrine" RELATED [ChemIDplus:]
synonym: "pseudoephedrinum" RELATED INN [WHO MedNet:]
synonym: "L(+)-psi-Ephedrine" RELATED [ChemIDplus:]
synonym: "Psi-ephedrin" RELATED [ChemIDplus:]
synonym: "d-psi-2-Methylamino-1-phenyl-1-propanol" RELATED [ChemIDplus:]
synonym: "(+)-Pseudoephedrine" RELATED [ChemIDplus:]
synonym: "d-psi-Ephedrine" RELATED [ChemIDplus:]
synonym: "pseudoefedrina" RELATED INN [WHO MedNet:]
synonym: "C10H15NO" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:32863

[Term]
id: CHEBI:51211
name: alprenolol
def: "A secondary amine that has formula C15H23NO2." []
synonym: "alprenololum" RELATED INN [WHO MedNet:]
synonym: "Alfeprol" RELATED [ChemIDplus:]
synonym: "alprenolol" RELATED INN [ChemIDplus:]
synonym: "alprenolol" RELATED INN [WHO MedNet:]
synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol" RELATED [ChemIDplus:]
synonym: "1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alprenolol" RELATED INN [WHO MedNet:]
synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:]
synonym: "C15H23NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAZJSJFMUHDSTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:35681

[Term]
id: CHEBI:3441
name: carvedilol
def: "A carbazole that has formula C24H26N2O4." []
synonym: "1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carvedilol" EXACT [KEGG COMPOUND:]
synonym: "carvedilolum" RELATED INN [WHO MedNet:]
synonym: "carvedilol" RELATED INN [WHO MedNet:]
synonym: "(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol" RELATED [ChemIDplus:]
synonym: "carvedilol" RELATED INN [ChemIDplus:]
synonym: "SKF 105517" RELATED [ChemIDplus:]
synonym: "carvedilol" RELATED INN [WHO MedNet:]
synonym: "C24H26N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48513
is_a: CHEBI:32863
is_a: CHEBI:35681

[Term]
id: CHEBI:3127
name: bisoprolol
def: "A secondary amine that has formula C18H31NO4." []
synonym: "(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:]
synonym: "bisoprololum" RELATED INN [WHO MedNet:]
synonym: "1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bisoprolol" EXACT [KEGG COMPOUND:]
synonym: "bisoprolol" RELATED INN [WHO MedNet:]
synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:]
synonym: "bisoprolol" RELATED INN [ChemIDplus:]
synonym: "C18H31NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:32863

[Term]
id: CHEBI:52148
name: benethamine
def: "A secondary amine that has formula C15H17N." []
synonym: "N-Benzylphenethylamine" RELATED [ChemIDplus:]
synonym: "N-(phenylmethyl)benzeneethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-phenethylbenzylamine" RELATED [ChEBI:]
synonym: "N-benzyl-2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-benzylphenethylamine" RELATED [ChEBI:]
synonym: "N-benzyl-2-phenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "C15H17N" RELATED FORMULA [ChEBI:]
synonym: "C(Cc1ccccc1)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863

[Term]
id: CHEBI:127342
name: atomoxetine
def: "A secondary amine having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents" []
synonym: "tomoxetine" RELATED INN [DrugBank:]
synonym: "Tomoxetina" RELATED [DrugBank:]
synonym: "atomoxetine" RELATED INN [KEGG DRUG:]
synonym: "Tomoxetinum" RELATED [DrugBank:]
synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Tomoxetine" RELATED [ChEBI:]
synonym: "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:35618

[Term]
id: CHEBI:59732
name: N-methylglucamine
def: "D-Glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis." []
synonym: "meglumina" RELATED INN [ChemIDplus:]
synonym: "N-methyl-D-glucamine" RELATED [ChemIDplus:]
synonym: "megluminum" RELATED INN [ChemIDplus:]
synonym: "1-deoxy-1-methylaminosorbitol" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-(methylamino)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "meglumine" RELATED INN [ChemIDplus:]
synonym: "C7H17NO5" RELATED FORMULA [ChEBI:]
synonym: "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBBZMMPHUWSWHV-BDVNFPICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:24586

[Term]
id: CHEBI:32876
name: tertiary amine
alt_id: CHEBI:26879
alt_id: CHEBI:9458
def: "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups." []
synonym: "R3N" RELATED [IUPAC:]
synonym: "tertiaeres Amin" RELATED [ChEBI:]
synonym: "tertiary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tertiary amine" EXACT [KEGG COMPOUND:]
synonym: "NR3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:32952

[Term]
id: CHEBI:2666
name: amitriptyline
def: "A tricyclic antidepressant that has formula C20H23N." []
synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" RELATED [ChEBI:]
synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene" RELATED [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amitriptyline" EXACT [KEGG COMPOUND:]
synonym: "Amitriptylin" RELATED [ChemIDplus:]
synonym: "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene" RELATED [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "C20H23N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
relationship: has_parent_hydride CHEBI:35642
is_a: CHEBI:36809

[Term]
id: CHEBI:38880
name: tripropylamine
def: "A tertiary amine that has formula C9H21N." []
synonym: "N,N-dipropyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "tri-n-propylamine" RELATED [ChemIDplus:]
synonym: "propyldi-n-propylamine" RELATED [ChemIDplus:]
synonym: "tripropylamine" EXACT [ChemIDplus:]
synonym: "N,N-dipropylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(n-C3H7)3N" RELATED [NIST Chemistry WebBook:]
synonym: "NPr3" RELATED [ChEBI:]
synonym: "C9H21N" RELATED FORMULA [ChEBI:]
synonym: "CCCN(CCC)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFTHZRPMJXBUME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:38850
name: perfluorotripropylamine
def: "An organofluorine compound that has formula C9F21N." []
synonym: "F-tripropylamine" RELATED [ChEBI:]
synonym: "perfluorotripropylamine" EXACT [ChemIDplus:]
synonym: "Perfluamine" RELATED [ChemIDplus:]
synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "heneicosafluorotripropylamine" RELATED [NIST Chemistry WebBook:]
synonym: "FTPA" RELATED [ChEBI:]
synonym: "heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [ChemIDplus:]
synonym: "C9F21N" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAJLKEVKNDUJBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38905
name: tributylamine
def: "A tertiary amine that has formula C12H27N." []
synonym: "Tri-n-butylamine" RELATED [ChemIDplus:]
synonym: "N,N-dibutylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris[N-butylamine]" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dibutyl-1-butanamine" RELATED [ChemIDplus:]
synonym: "C12H27N" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCN(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMFACGCPASFAPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:38854
name: perfluorotributylamine
def: "An organofluorine compound that has formula C12F27N." []
synonym: "Tris(nonafluorobutyl)amine" RELATED [ChemIDplus:]
synonym: "N,N,N-Tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine" RELATED [NIST Chemistry WebBook:]
synonym: "Tris(perfluorobutyl)amine" RELATED [ChemIDplus:]
synonym: "1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "FTBA" RELATED [ChEBI:]
synonym: "Heptacosafluorotributylamine" RELATED [ChemIDplus:]
synonym: "C12F27N" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVZRBWKZFJCCIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:35026
name: triethylamine
def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group." []
synonym: "N,N,N-triethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "TEA" RELATED [ChemIDplus:]
synonym: "(diethylamino)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Diethylethanamine" RELATED [KEGG COMPOUND:]
synonym: "TEN" RELATED [ChemIDplus:]
synonym: "(C2H5)3N" RELATED [NIST Chemistry WebBook:]
synonym: "Triethylamin" RELATED [ChEBI:]
synonym: "NEt3" RELATED [IUPAC:]
synonym: "Triethylamine" EXACT [KEGG COMPOUND:]
synonym: "N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triaethylamin" RELATED [ChEBI:]
synonym: "C6H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:39065
name: bicine
def: "A Good's buffer substance that is N,N-bis(2-hydroxyethyl)glycine or its zwitterionic/carboxylate form." []
is_a: CHEBI:23824

[Term]
id: CHEBI:40957
name: N,N-bis(2-hydroxyethyl)glycine
alt_id: CHEBI:40950
alt_id: CHEBI:39064
def: "A Good's buffer substance, pKa = 8.35 at 20 degreeC." []
synonym: "bicine buffer" RELATED [ChEBI:]
synonym: "Bicine" RELATED [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39065
relationship: is_conjugate_acid_of CHEBI:39067

[Term]
id: CHEBI:39066
name: [bis(2-hydroxyethyl)ammonio]acetate
def: "A bicine that has formula C6H13NO4." []
synonym: "[bis(2-hydroxyethyl)ammonio]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bicine buffer" RELATED [ChEBI:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](CCO)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39065
relationship: is_conjugate_acid_of CHEBI:39067

[Term]
id: CHEBI:39067
name: [bis(2-hydroxyethyl)amino]acetate
def: "A bicine that has formula C6H12NO4." []
synonym: "[bis(2-hydroxyethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO4" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39065
relationship: is_conjugate_base_of CHEBI:39066
relationship: is_conjugate_base_of CHEBI:40957

[Term]
id: CHEBI:39054
name: NTA
synonym: "nitrilotriacetate" RELATED [ChEBI:]
is_a: CHEBI:50996

[Term]
id: CHEBI:39058
name: nitrilotriacetate(.4-)
def: "A NTA that has formula C6H6NO6." []
synonym: "tris(carboxylatomethyl)azanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(carboxylatomethylene)azanuidyl" RELATED [ChEBI:]
synonym: "C6H6NO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/q-1/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRLLGPZPXVCYCO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39054

[Term]
id: CHEBI:28621
name: triethanolamine
alt_id: CHEBI:9707
alt_id: CHEBI:27108
alt_id: CHEBI:39717
def: "A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group." []
synonym: "triethanolamine" EXACT [IUPAC:]
synonym: "H3tea" RELATED [IUPAC:]
synonym: "TEA" RELATED [ChemIDplus:]
synonym: "tris(beta-hydroxyethyl)amine" RELATED [NIST Chemistry WebBook:]
synonym: "tris(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N(CH2CH2OH)3" RELATED [NIST Chemistry WebBook:]
synonym: "2,2',2''-nitrilotris(ethanol)" RELATED [ChemIDplus:]
synonym: "2,2',2''-nitrilotriethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilotriethanol" RELATED [ChemIDplus:]
synonym: "nitrilo-2,2',2''-triethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Trolamine" RELATED [KEGG COMPOUND:]
synonym: "Triethanolamine" EXACT [KEGG COMPOUND:]
synonym: "2,2',2''-NITRILOTRIETHANOL" RELATED [PDBeChem:]
synonym: "C6H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN(CCO)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:22478

[Term]
id: CHEBI:52153
name: diethylaminoethanol
def: "An ethanolamine that has formula C6H15NO." []
synonym: "beta-(diethylamino)ethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "DEAE" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Diethylethanolamine" RELATED [ChemIDplus:]
synonym: "2-Diethylaminoethanol" RELATED [ChemIDplus:]
synonym: "N,N-Diethyl-2-aminoethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Diethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "beta-hydroxytriethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(diethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15NO" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFSVOASYOCHEOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
relationship: has_parent_hydride CHEBI:35026

[Term]
id: CHEBI:40994
name: 1-isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane
is_a: CHEBI:32876
is_a: CHEBI:46775

[Term]
id: CHEBI:47640
name: (2E)-4-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
is_a: CHEBI:38830
is_a: CHEBI:32876
is_a: CHEBI:37141

[Term]
id: CHEBI:47641
name: 6-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
is_a: CHEBI:37141
is_a: CHEBI:38830
is_a: CHEBI:32876

[Term]
id: CHEBI:41744
name: N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine
is_a: CHEBI:32876
is_a: CHEBI:24129
is_a: CHEBI:26421

[Term]
id: CHEBI:48386
name: N,N-diethylcyanoacetamide
def: "A nitrile that has formula C7H12N2O." []
synonym: "2-cyano-N,N-diethylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-diethylaminocyanoacetamide" RELATED [Patent:]
synonym: "C7H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)C(=O)CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYSHIRFTLKZVIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:18379

[Term]
id: CHEBI:32316
name: zotepine
def: "A dibenzothiepine that has formula C18H18ClNOS." []
synonym: "Lodopin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "zotepine" RELATED INN [ChemIDplus:]
synonym: "zotepinum" RELATED INN [ChemIDplus:]
synonym: "Setous" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "zotepine" EXACT [IUPHAR:]
synonym: "zotepina" RELATED INN [ChemIDplus:]
synonym: "2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin" RELATED [ChemIDplus:]
synonym: "2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin" RELATED [ChemIDplus:]
synonym: "C18H18ClNOS" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDOZVRUNCMBHFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38924
is_a: CHEBI:32876

[Term]
id: CHEBI:3647
name: chlorpromazine
def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety." []
synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(3-dimethylaminopropyl)-3-chlorophenothiazine" RELATED [ChemIDplus:]
synonym: "Chlorpromados" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Chlorpromazine" EXACT [KEGG COMPOUND:]
synonym: "clorpromazina" RELATED INN [ChemIDplus:]
synonym: "chlorpromazinum" RELATED INN [ChemIDplus:]
synonym: "Contomin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "chlorpromazine" RELATED INN [ChemIDplus:]
synonym: "Chlorderazin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Thorazine" RELATED BRAND_NAME [IUPHAR:]
synonym: "CPZ" RELATED [ChemIDplus:]
synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Largactil" RELATED BRAND_NAME [IUPHAR:]
synonym: "3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine" RELATED [IUPHAR:]
synonym: "Aminazine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Chloropromazine" RELATED BRAND_NAME [IUPHAR:]
synonym: "C17H19ClN2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:36683
is_a: CHEBI:32876

[Term]
id: CHEBI:3648
name: chlorpromazine N-oxide
def: "An organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide." []
synonym: "2-chloro-10-(3'-dimethyloxidoaminopropyl)phenothiazine" RELATED [ChEBI:]
synonym: "[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorpromazine N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C17H19ClN2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:36683
is_a: CHEBI:38093

[Term]
id: CHEBI:47646
name: 6-\{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
is_a: CHEBI:37947
is_a: CHEBI:37141
is_a: CHEBI:32876

[Term]
id: CHEBI:47643
name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
is_a: CHEBI:37947
is_a: CHEBI:32876
is_a: CHEBI:37141

[Term]
id: CHEBI:50217
name: selegiline
def: "A phenethylamine alkaloid that has formula C13H17N." []
synonym: "selegilinum" RELATED INN [ChEBI:]
synonym: "selegilina" RELATED INN [ChEBI:]
synonym: "selegiline" RELATED INN [ChEBI:]
synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "selegiline" RELATED INN [ChEBI:]
synonym: "C13H17N" RELATED FORMULA [ChEBI:]
synonym: "CC(Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38605
is_a: CHEBI:32876
relationship: is_conjugate_base_of CHEBI:51099

[Term]
id: CHEBI:9086
name: (-)-selegiline
synonym: "Selegiline" RELATED [KEGG COMPOUND:]
synonym: "selegilinum" RELATED INN [ChemIDplus:]
synonym: "EmSam" RELATED BRAND_NAME [DrugBank:]
synonym: "L-Deprenalin" RELATED [DrugBank:]
synonym: "selegilina" RELATED INN [ChemIDplus:]
synonym: "selegiline" RELATED INN [KEGG DRUG:]
synonym: "N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C[C@H](Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50350
is_a: CHEBI:50217

[Term]
id: CHEBI:4653
name: dipyridamole
def: "A pyrimidopyrimidine that has formula C24H40N8O4." []
synonym: "Curantyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Dipyridamine" RELATED [DrugBank:]
synonym: "dipiridamol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "dipyridamolum" RELATED INN [ChemIDplus:]
synonym: "2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipyridamole" RELATED INN [ChemIDplus:]
synonym: "Cleridium 150" RELATED BRAND_NAME [DrugBank:]
synonym: "Persantin" RELATED BRAND_NAME [DrugBank:]
synonym: "Dypyridamol" RELATED [DrugBank:]
synonym: "Dipyudamine" RELATED [DrugBank:]
synonym: "Cardoxin" RELATED BRAND_NAME [ChEBI:]
synonym: "C24H40N8O4" RELATED FORMULA [KEGG DRUG:]
synonym: "OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZEKFCXSFNUWAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:48514
is_a: CHEBI:32876

[Term]
id: CHEBI:8459
name: promazine
def: "A phenothiazine derivative having a 3-(dimethylaminopropyl) group at the N-10 position." []
synonym: "promazina" RELATED INN [ChemIDplus:]
synonym: "Promazine" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "promazine" RELATED INN [ChEBI:]
synonym: "N-(3-Dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "promazinum" RELATED INN [ChemIDplus:]
synonym: "10-(3-(Dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "N-Dimethylamino-1-methylethyl thiodiphenylamine" RELATED [ChemIDplus:]
synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:32876

[Term]
id: CHEBI:41774
name: tamoxifen
alt_id: CHEBI:41767
alt_id: CHEBI:9396
def: "A tertiary amine that has formula C26H29NO." []
synonym: "tamoxifeno" RELATED INN [ChemIDplus:]
synonym: "tamoxifene" RELATED INN [ChemIDplus:]
synonym: "tamoxifenum" RELATED INN [ChemIDplus:]
synonym: "Crisafeno" RELATED BRAND_NAME [DrugBank:]
synonym: "Apo-Tamox" RELATED BRAND_NAME [DrugBank:]
synonym: "tamoxifen" RELATED INN [ChemIDplus:]
synonym: "Diemon" RELATED BRAND_NAME [DrugBank:]
synonym: "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine" RELATED [ChemIDplus:]
synonym: "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:]
synonym: "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:]
synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Tamoxifen" RELATED [ChemIDplus:]
synonym: "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine" RELATED [ChemIDplus:]
synonym: "Tamoxifen" EXACT [KEGG COMPOUND:]
synonym: "C26H29NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
relationship: has_parent_hydride CHEBI:26775

[Term]
id: CHEBI:3752
name: clomiphene
def: "A tertiary amine that has formula C26H28ClNO." []
synonym: "clomifene" RELATED INN [DrugBank:]
synonym: "2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Clomifene" RELATED [ChemIDplus:]
synonym: "2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine" RELATED [ChemIDplus:]
synonym: "Clomiphene" EXACT [KEGG COMPOUND:]
synonym: "2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine" RELATED [ChemIDplus:]
synonym: "clomifeno" RELATED INN [ChemIDplus:]
synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "clomifenum" RELATED INN [ChemIDplus:]
synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKIRPKYJQBWNGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:32876

[Term]
id: CHEBI:9635
name: toremifene
def: "A tertiary amine that has formula C26H28ClNO." []
synonym: "2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "toremifenum" RELATED INN [ChemIDplus:]
synonym: "toremifene" RELATED INN [ChemIDplus:]
synonym: "toremifeno" RELATED INN [ChemIDplus:]
synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
relationship: has_parent_hydride CHEBI:26775

[Term]
id: CHEBI:8461
name: promethazine
def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety." []
synonym: "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine" RELATED [ChemIDplus:]
synonym: "N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine" RELATED [ChemIDplus:]
synonym: "proazamine" RELATED [ChemIDplus:]
synonym: "Promethazine" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-[2-(dimethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "10-(2-Dimethylaminopropyl)phenothiazine" RELATED [KEGG COMPOUND:]
synonym: "promethazine" RELATED INN [ChEBI:]
synonym: "promethazine" RELATED INN [ChEBI:]
synonym: "prometazina" RELATED INN [ChEBI:]
synonym: "promethazinum" RELATED INN [ChEBI:]
synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:32876
relationship: is_conjugate_base_of CHEBI:61214

[Term]
id: CHEBI:6838
name: methotrimeprazine
def: "A phenothiazine that has formula C19H24N2OS." []
synonym: "levomepromazine" RELATED INN [WHO MedNet:]
synonym: "levomepromazine" RELATED INN [ChEBI:]
synonym: "(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" RELATED [ChemIDplus:]
synonym: "Methotrimeprazine" EXACT [KEGG COMPOUND:]
synonym: "Levomepromazine" RELATED [KEGG COMPOUND:]
synonym: "levomepromazina" RELATED INN [ChEBI:]
synonym: "levomepromazinum" RELATED INN [ChEBI:]
synonym: "(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine" RELATED [ChemIDplus:]
synonym: "2-Methoxytrimeprazine" RELATED [ChemIDplus:]
synonym: "C19H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:32876

[Term]
id: CHEBI:3651
name: chlorprothixene
def: "A thioxanthene that has formula C18H18ClNS." []
synonym: "chlorprothixenum" RELATED INN [ChEBI:]
synonym: "chlorprothixene" RELATED INN [ChEBI:]
synonym: "Alpha-Chlorprothixene" RELATED [DrugBank:]
synonym: "Chlothixen" RELATED [DrugBank:]
synonym: "chlorprothixene" RELATED INN [ChEBI:]
synonym: "Chlorprotixine" RELATED [DrugBank:]
synonym: "clorprotixeno" RELATED INN [ChEBI:]
synonym: "3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorprothixene" EXACT [KEGG COMPOUND:]
synonym: "Chlorprotixene" RELATED [DrugBank:]
synonym: "Chlorprotixen" RELATED [DrugBank:]
synonym: "Chlorprothixine" RELATED [DrugBank:]
synonym: "Chlorprothixen" RELATED [DrugBank:]
synonym: "C18H18ClNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:50930

[Term]
id: CHEBI:50931
name: (Z)-chlorprothixene
def: "An organochlorine compound that has formula C18H18ClNS." []
synonym: "Chlorprothixenum" RELATED INN [ChEBI:]
synonym: "cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:]
synonym: "Clorprotixeno" RELATED INN [ChEBI:]
synonym: "(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorprothixene" RELATED [ChemIDplus:]
synonym: "(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:]
synonym: "C18H18ClNS" RELATED FORMULA [ChemIDplus:]
synonym: "[H]\\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-AUWJEWJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:9711
name: triflupromazine
def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position." []
synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triflupromazina" RELATED INN [ChEBI:]
synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "triflupromazinum" RELATED INN [ChEBI:]
synonym: "2-(Trifluoromethyl)promazine" RELATED [ChemIDplus:]
synonym: "triflupromazine" RELATED INN [ChEBI:]
synonym: "C18H19F3N2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSCGXQMFQXDFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:38093

[Term]
id: CHEBI:8888
name: ropinirole
def: "An indolone that has formula C16H24N2O." []
synonym: "ropinirolum" RELATED INN [WHO MedNet:]
synonym: "ropinirole" RELATED INN [ChemIDplus:]
synonym: "ropinirole" RELATED INN [WHO MedNet:]
synonym: "4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ropinirol" RELATED INN [WHO MedNet:]
synonym: "Ropinirole" EXACT [KEGG COMPOUND:]
synonym: "C16H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN(CCC)CCc1cccc2NC(=O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24829
is_a: CHEBI:32876

[Term]
id: CHEBI:9943
name: venlafaxine
def: "A cyclohexanol that has formula C17H27NO2." []
synonym: "venlafaxine" RELATED INN [ChemIDplus:]
synonym: "venlafaxina" RELATED INN [WHO MedNet:]
synonym: "venlafaxine" RELATED INN [WHO MedNet:]
synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elafax" RELATED [ChemIDplus:]
synonym: "venlafaxinum" RELATED INN [WHO MedNet:]
synonym: "Venlafaxine" EXACT [KEGG COMPOUND:]
synonym: "C17H27NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23480
is_a: CHEBI:32876
is_a: CHEBI:26878

[Term]
id: CHEBI:9622
name: tolterodine
synonym: "tolterodine" RELATED INN [WHO MedNet:]
synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tolterodine" EXACT [KEGG COMPOUND:]
synonym: "tolterodinum" RELATED INN [WHO MedNet:]
synonym: "tolterodine" RELATED INN [WHO MedNet:]
synonym: "tolterodina" RELATED INN [WHO MedNet:]
synonym: "(+)-Tolterodine" RELATED [ChemIDplus:]
synonym: "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol" RELATED [ChemIDplus:]
synonym: "CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:51380
name: doxylamine
def: "A pyridine that has formula C17H22N2O." []
synonym: "Doxilminio" RELATED [ChemIDplus:]
synonym: "doxylaminum" RELATED INN [WHO MedNet:]
synonym: "doxylamine" RELATED INN [KEGG DRUG:]
synonym: "doxylamine" RELATED INN [WHO MedNet:]
synonym: "N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dossilamina" RELATED [ChemIDplus:]
synonym: "doxilamina" RELATED INN [WHO MedNet:]
synonym: "2-Dimethylaminoethoxyphenylmethyl-2-picoline" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine" RELATED [ChemIDplus:]
synonym: "2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine" RELATED [ChemIDplus:]
synonym: "Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether" RELATED [ChemIDplus:]
synonym: "C17H22N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCOC(C)(c1ccccc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCFDWZZGGLSKEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:32876

[Term]
id: CHEBI:51467
name: PicoGreen
def: "PicoGreen is a fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I." []
synonym: "2-[N-bis-(3-dimethylaminopropyl)-amino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:]
synonym: "2-{[2-{bis[3-(dimethylamino)propyl]amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{bis[3-(dimethylamino)propyl]amino}-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H42N5S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=C(N(CCCN(C)C)CCCN(C)C)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYFVNVRFVHJEIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:26513
is_a: CHEBI:37947
is_a: CHEBI:37960

[Term]
id: CHEBI:3061
name: bepridil
def: "A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl." []
synonym: "Bepridil" EXACT [KEGG COMPOUND:]
synonym: "Bepadin" RELATED [DrugBank:]
synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H34N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:38260

[Term]
id: CHEBI:52870
name: malachite green isothiocyanate cation
def: "The iminium cation of malachite green isothiocyanate." []
synonym: "malachite green isothiocyanate(1+)" RELATED [ChEBI:]
synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H24N3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAGQVEJKLAIRPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:35286

[Term]
id: CHEBI:4850
name: eschscholtzidine
def: "A heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group." []
synonym: "(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine" RELATED [KEGG COMPOUND:]
synonym: "(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eschscholtzidine" EXACT [KEGG COMPOUND:]
synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTZIQRTXKBDFKM-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:32876
is_a: CHEBI:38164

[Term]
id: CHEBI:9948
name: verapamil
def: "An L-type calcium channel blocker of the phenylalkylamine class." []
synonym: "verapamilo" RELATED INN [ChemIDplus:]
synonym: "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Verapamil" EXACT [KEGG COMPOUND:]
synonym: "verapamilum" RELATED INN [ChemIDplus:]
synonym: "verapamil" RELATED INN [ChemIDplus:]
synonym: "C27H38N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:23424

[Term]
id: CHEBI:53208
name: S-2-(dimethylamino)ethyl thiosulfate
def: "An S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group." []
synonym: "Dimethylaminoethanethiol S-sulfate" RELATED [ChemIDplus:]
synonym: "S-[2-(dimethylamino)ethyl] hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11NO3S2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCSS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRJZGRCYRQRMEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29289
is_a: CHEBI:32876

[Term]
id: CHEBI:156095
name: lumefantrine
def: "Lumefantrine is an antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria." []
synonym: "2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol" RELATED [ChEMBL:]
synonym: "(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol" RELATED [ChemIDplus:]
synonym: "2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lumefantrine" RELATED INN [KEGG DRUG:]
synonym: "Benflumetol" RELATED [ChemIDplus:]
synonym: "dl-Benflumelol" RELATED [ChemIDplus:]
synonym: "2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol" RELATED [ChEMBL:]
synonym: "C30H32Cl3NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYLGFOYVTXJFJP-MYYYXRDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:32876

[Term]
id: CHEBI:271436
name: N,N-dimethylethanolamine
def: "An ethanolamine compound having two N-methyl substituents." []
synonym: "DMAE" RELATED [ChemIDplus:]
synonym: "Dimethylmonoethanolamine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "Norcholine" RELATED [ChemIDplus:]
synonym: "beta-Dimethylaminoethyl alcohol" RELATED [ChemIDplus:]
synonym: "Dimethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:]
synonym: "2-(dimethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Dimethylamino)-1-ethanol" RELATED [ChemIDplus:]
synonym: "DMEA" RELATED [ChEBI:]
synonym: "Dimethylaminoaethanol" RELATED [ChemIDplus:]
synonym: "2-(N,N-Dimethylamino)ethanol" RELATED [ChemIDplus:]
synonym: "Deanol" RELATED [ChemIDplus:]
synonym: "N-Dimethylaminoethanol" RELATED [ChemIDplus:]
synonym: "beta-Hydroxyethyldimethylamine" RELATED [ChemIDplus:]
synonym: "Dimethylaethanolamin" RELATED [ChemIDplus:]
synonym: "(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:]
synonym: "2-Dimethylaminoethanol" RELATED [ChemIDplus:]
synonym: "Dimethyl(hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-2-aminoethanol" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylaminoethanol" RELATED [ChemIDplus:]
synonym: "Propamine A" RELATED [ChemIDplus:]
synonym: "Dimethylethanolamine" RELATED [ChemIDplus:]
synonym: "N,N-dimethylethanolamine" EXACT [ChEBI:]
synonym: "N,N-Dimethyl-2-hydroxyethylamine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylethanolamine" EXACT [ChemIDplus:]
synonym: "C4H11NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEEJHVSXFDXPFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:23981

[Term]
id: CHEBI:53770
name: aceprometazine
def: "A phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position." []
synonym: "Acepromethazine" RELATED [ChemIDplus:]
synonym: "aceprometazinum" RELATED INN [DrugBank:]
synonym: "10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone" RELATED [ChEBI:]
synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "aceprometazina" RELATED INN [DrugBank:]
synonym: "aceprometazine" RELATED INN [DrugBank:]
synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:32876

[Term]
id: CHEBI:53771
name: (R)-aceprometazine
def: "The (R)-enantiomer of aceprometazine." []
synonym: "aceprometazinum" RELATED INN [DrugBank:]
synonym: "1-{10-[(2R)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "aceprometazina" RELATED INN [DrugBank:]
synonym: "aceprometazine" RELATED INN [DrugBank:]
synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53770

[Term]
id: CHEBI:53772
name: (S)-aceprometazine
def: "The (S)-enantiomer of aceprometazine." []
synonym: "1-{10-[(2S)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "aceprometazinum" RELATED INN [DrugBank:]
synonym: "aceprometazina" RELATED INN [DrugBank:]
synonym: "aceprometazine" RELATED INN [DrugBank:]
synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53770

[Term]
id: CHEBI:520985
name: almotriptan
def: "An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position." []
synonym: "almotriptan" RELATED INN [ChemIDplus:]
synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:35358
is_a: CHEBI:32876

[Term]
id: CHEBI:518413
name: alverine
def: "A tertiary amine having one ethyl two 3-phenylprop-1-yl groups attached to the nitrogen." []
synonym: "Di(phenylpropyl)ethylamine" RELATED [DrugBank:]
synonym: "Phenopropamine" RELATED [DrugBank:]
synonym: "Phenpropamine" RELATED [DrugBank:]
synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(gamma-phenylpropyl)ethylamine" RELATED [DrugBank:]
synonym: "alverine" RELATED INN [KEGG DRUG:]
synonym: "alverina" RELATED INN [DrugBank:]
synonym: "N,N-Bis(3-phenylpropyl)ethylamine" RELATED [ChemIDplus:]
synonym: "N-Ethyl-3,3'-diphenyldipropylamine" RELATED [DrugBank:]
synonym: "alverinum" RELATED INN [DrugBank:]
synonym: "N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Ethyl-N-(3-phenylpropyl)benzenepropanamine" RELATED [DrugBank:]
synonym: "C20H27N" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:160246
name: aminophenazone
def: "A pyrazol-2-one with analgesic, anti-inflammatory, and antipyretic properties." []
synonym: "4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone" RELATED [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone" RELATED [NIST Chemistry WebBook:]
synonym: "4-Dimethylaminoantipyrine" RELATED [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)antipyrine" RELATED [ChemIDplus:]
synonym: "4-Dimethylaminophenazone" RELATED [ChemIDplus:]
synonym: "Dimethylaminoazophene" RELATED [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one" RELATED [ChemIDplus:]
synonym: "Aminofenazone" RELATED [ChemIDplus:]
synonym: "Dimethylaminoantipyrine" RELATED [ChemIDplus:]
synonym: "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylaminophenazon" RELATED [ChemIDplus:]
synonym: "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "aminophenazonum" RELATED INN [ChemIDplus:]
synonym: "Aminopyrine" RELATED [KEGG DRUG:]
synonym: "aminophenazone" RELATED INN [KEGG DRUG:]
synonym: "Dipyrine" RELATED [DrugBank:]
synonym: "Dimethylaminophenyldimethylpyrazolone" RELATED [ChemIDplus:]
synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:]
synonym: "Dimethylaminophenazone" RELATED [ChemIDplus:]
synonym: "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone" RELATED [ChemIDplus:]
synonym: "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:]
synonym: "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole" RELATED [ChemIDplus:]
synonym: "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:]
synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:]
synonym: "aminofenazona" RELATED INN [ChemIDplus:]
synonym: "Aminophenazon" RELATED [ChEBI:]
synonym: "(Dimethylamino)phenazone" RELATED [NIST Chemistry WebBook:]
synonym: "C13H17N3O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:32876

[Term]
id: CHEBI:503442
name: gallamine
def: "A nondepolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group." []
synonym: "2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine" RELATED [ChEMBL:]
synonym: "2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)" RELATED [ChemIDplus:]
synonym: "Gallamonum" RELATED [ChemIDplus:]
synonym: "2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H45N3O3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICLWTJIMXVISSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:2946
name: azatadine
def: "A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position." []
synonym: "azatadinum" RELATED INN [DrugBank:]
synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" RELATED [ChemIDplus:]
synonym: "11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "azatadine" RELATED INN [KEGG DRUG:]
synonym: "azatadina" RELATED INN [DrugBank:]
synonym: "C20H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48593
is_a: CHEBI:32876

[Term]
id: CHEBI:2950
name: azelastine
def: "A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position." []
synonym: "azelastinum" RELATED INN [DrugBank:]
synonym: "azelastina" RELATED INN [DrugBank:]
synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "azelastine" RELATED INN [KEGG DRUG:]
synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone" RELATED [ChemIDplus:]
synonym: "C22H24ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38768
is_a: CHEBI:36683
is_a: CHEBI:32876

[Term]
id: CHEBI:55362
name: (R)-azelastine
def: "The (R)-enantiomer of azelastine." []
synonym: "azelastinum" RELATED INN [DrugBank:]
synonym: "azelastina" RELATED INN [DrugBank:]
synonym: "4-(4-chlorobenzyl)-2-[(4R)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "azelastine" RELATED INN [ChEBI:]
synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-GOSISDBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2950

[Term]
id: CHEBI:55363
name: (S)-azelastine
def: "The (S)-enantiomer of azelastine." []
synonym: "4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "azelastinum" RELATED INN [DrugBank:]
synonym: "azelastina" RELATED INN [DrugBank:]
synonym: "azelastine" RELATED INN [ChEBI:]
synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2950

[Term]
id: CHEBI:59022
name: N,N-dimethylcyclohexylamine
def: "A tertiary amine consisting of cyclohexane having a dimethylamino substituent." []
synonym: "N,N-Dimethylcyclohexanamine" RELATED [ChemIDplus:]
synonym: "N-Cyclohexyldimethylamine" RELATED [ChemIDplus:]
synonym: "Dimethylcyclohexylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-N-cyclohexylamine" RELATED [ChemIDplus:]
synonym: "Cyclohexyldimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "(Dimethylamino)cyclohexane" RELATED [ChemIDplus:]
synonym: "N,N-dimethylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethylaminocyclohexane" RELATED [ChemIDplus:]
synonym: "C8H17N" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVYKKECYCPFKGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:59023
name: N,N-dimethylbutylamine
def: "A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position." []
synonym: "Butyldimethylamine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethyl-1-butanamine" RELATED [ChemIDplus:]
synonym: "Dimethylbutylamine" RELATED [ChemIDplus:]
synonym: "N,N-dimethylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethyl-n-butylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-n-Butyldimethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "n-C4H9N(CH3)2" RELATED [NIST Chemistry WebBook:]
synonym: "C6H15N" RELATED FORMULA [ChEBI:]
synonym: "CCCCN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJEQZVQFEPKLOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:190941
name: N-methyl-1,2,3,4-tetrahydroquinoline
def: "A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent." []
synonym: "1,2,3,4-Tetrahydro-1-methylquinoline" RELATED [ChemIDplus:]
synonym: "1-methyl-1,2,3,4-tetrahydroquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVBSECQAHGIWNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:32876

[Term]
id: CHEBI:28193
name: lupanine
alt_id: CHEBI:6569
alt_id: CHEBI:545432
alt_id: CHEBI:25081
def: "The lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids." []
synonym: "(+)-2-oxosparteine" RELATED [ChEBI:]
synonym: "d-lupanine" RELATED [ChEBI:]
synonym: "spartein-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol[1,2-a:1',2'-e][1,5]diazocin-11-one" RELATED [ChEBI:]
synonym: "2-oxosparteine" RELATED [ChemIDplus:]
synonym: "(+)-Lupanine" RELATED [KEGG COMPOUND:]
synonym: "Lupanine" EXACT [KEGG COMPOUND:]
synonym: "lupanine" EXACT [ChEMBL:]
synonym: "C15H24N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYIJIIVLEOETIQ-XDQVBPFNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28827
is_a: CHEBI:26515
is_a: CHEBI:32876

[Term]
id: CHEBI:18328
name: 13-hydroxylupanine
alt_id: CHEBI:19148
alt_id: CHEBI:11321
alt_id: CHEBI:751
def: "An organic heterotetracyclic compound that has formula C15H24N2O2." []
synonym: "(2S,7R,7aR,14R,14aR)-2-hydroxydodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "13alpha-hydroxyspartein-2-one" RELATED [ChEBI:]
synonym: "13-Hydroxylupinine" RELATED [KEGG COMPOUND:]
synonym: "13-Hydroxylupanine" EXACT [KEGG COMPOUND:]
synonym: "(+)-13alpha-Hydroxylupanine" RELATED [KEGG COMPOUND:]
synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58446
is_a: CHEBI:38163

[Term]
id: CHEBI:18360
name: 13-(2-methylcrotonoyloxy)lupanine
alt_id: CHEBI:749
alt_id: CHEBI:19146
alt_id: CHEBI:11318
def: "An organic heterotetracyclic compound that has formula C20H30N2O3." []
synonym: "(2S,7R,7aR,14R,14aR)-11-oxododecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxospartein-13beta-yl 2-methylcrotonate" RELATED [ChEBI:]
synonym: "13-(2-Methylcrotonoyl)oxylupinine" RELATED [KEGG COMPOUND:]
synonym: "(+)-13alpha-Tigloyloxylupanine" RELATED [KEGG COMPOUND:]
synonym: "13-(2-Methylcrotonoyl)oxylupanine" RELATED [KEGG COMPOUND:]
synonym: "C20H30N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58460
is_a: CHEBI:38163

[Term]
id: CHEBI:3238
name: butenafine
alt_id: CHEBI:205442
def: "Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections." []
synonym: "butenafinum" RELATED INN [ChemIDplus:]
synonym: "butenafina" RELATED [ChemIDplus:]
synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butenafine" EXACT [KEGG COMPOUND:]
synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine" RELATED [ChEBI:]
synonym: "butenafine" RELATED INN [ChemIDplus:]
synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine" RELATED [ChemIDplus:]
synonym: "(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine" RELATED [ChEMBL:]
synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" RELATED [ChEMBL:]
synonym: "C23H27N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:25477

[Term]
id: CHEBI:115239
name: 3-quinuclidinol
def: "Quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group." []
synonym: "1-Aza-bicyclo[2.2.2]octan-3-ol" RELATED [ChEMBL:]
synonym: "quinuclidin-3-ol" RELATED [ChemIDplus:]
synonym: "3-hydroxy-1-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-3-quinuclidinol" RELATED [ChEBI:]
synonym: "1-azabicyclo[2.2.2]octan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyquinuclidine" RELATED [ChemIDplus:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "OC1C[N@@]2CC[C@H]1CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVLICPVPXWEGCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26518
is_a: CHEBI:32876
is_a: CHEBI:35681

[Term]
id: CHEBI:59601
name: patent blue V
def: "A dark bluish synthetic dye used as a food colouring agent" []
synonym: "N-(4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H33N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHAHKSQXIXFZJB-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35286
is_a: CHEBI:33551
is_a: CHEBI:32876

[Term]
id: CHEBI:59692
name: cycrimine
def: "3-(Piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease." []
synonym: "cycrimine" RELATED INN [ChemIDplus:]
synonym: "cicrimina" RELATED INN [ChemIDplus:]
synonym: "cycriminum" RELATED INN [ChemIDplus:]
synonym: "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-cycrimine" RELATED [ChEBI:]
synonym: "C19H29NO" RELATED FORMULA [ChEBI:]
synonym: "OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWRUZBWLEWHWRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:32876
is_a: CHEBI:26151

[Term]
id: CHEBI:59706
name: (R)-cycrimine
def: "The (R)-enantiomer of cycrimine." []
synonym: "cycriminum" RELATED INN [ChEBI:]
synonym: "(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cicrimina" RELATED INN [ChEBI:]
synonym: "cycrimine" RELATED INN [ChEBI:]
synonym: "(1R)-cycrimine" RELATED [ChEBI:]
synonym: "(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:]
synonym: "C19H29NO" RELATED FORMULA [ChEBI:]
synonym: "O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWRUZBWLEWHWRI-IBGZPJMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59692

[Term]
id: CHEBI:59707
name: (S)-cycrimine
def: "The (S)-enantiomer of cycrimine." []
synonym: "cycriminum" RELATED INN [ChEBI:]
synonym: "(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:]
synonym: "(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cicrimina" RELATED INN [ChEBI:]
synonym: "(1S)-cycrimine" RELATED [ChEBI:]
synonym: "cycrimine" RELATED INN [ChEBI:]
synonym: "C19H29NO" RELATED FORMULA [ChEBI:]
synonym: "O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWRUZBWLEWHWRI-LJQANCHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59692

[Term]
id: CHEBI:4046
name: cyproheptadine
alt_id: CHEBI:605605
alt_id: CHEBI:111005
def: "The product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." []
synonym: "ciproheptadina" RELATED INN [ChemIDplus:]
synonym: "1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine" RELATED [ChemIDplus:]
synonym: "Cyproheptadine" EXACT [KEGG COMPOUND:]
synonym: "cyproheptadinum" RELATED INN [ChemIDplus:]
synonym: "5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene" RELATED [ChemIDplus:]
synonym: "cyproheptadine" RELATED INN [ChemIDplus:]
synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine" RELATED [ChemIDplus:]
synonym: "4-(5-dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine" RELATED [ChemIDplus:]
synonym: "4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine" RELATED [ChemIDplus:]
synonym: "cyproheptadine" EXACT [ChEMBL:]
synonym: "CYPROHEPTADINE" EXACT [ChEMBL:]
synonym: "4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine" RELATED [ChEMBL:]
synonym: "C21H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:32876

[Term]
id: CHEBI:4636
name: diphenhydramine
def: "The benzhydryl ether of 2-(dimethylamino)ethanol." []
synonym: "beta-dimethylaminoethyl benzhydryl ether" RELATED [ChEBI:]
synonym: "2-diphenylmethoxy-N,N-demthylethanamine" RELATED [ChEBI:]
synonym: "alpha-(2-dimethylaminoethoxy)diphenylmethane" RELATED [ChemIDplus:]
synonym: "N-(2-(diphenylmethoxy)ethyl)-N,N-dimethylamine" RELATED [ChemIDplus:]
synonym: "2-(diphenylmethoxy)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenhydramine" RELATED INN [ChemIDplus:]
synonym: "diphenhydraminum" RELATED INN [ChemIDplus:]
synonym: "O-benzhydryldimethylaminoethanol" RELATED [ChEBI:]
synonym: "difenhidramina" RELATED INN [ChemIDplus:]
synonym: "beta-dimethylaminoethanol diphenylmethyl ether" RELATED [ChemIDplus:]
synonym: "2-(benzhydryloxy)-N,N-dimethylethylamine" RELATED [ChemIDplus:]
synonym: "C17H21NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:25698

[Term]
id: CHEBI:59781
name: dimethylthiambutene
def: "N,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan." []
synonym: "3-dimethylamino-1,1-bis(2-thienyl)-1-butene" RELATED [ChemIDplus:]
synonym: "dimetiltiambuteno" RELATED INN [ChemIDplus:]
synonym: "N,N,1-trimethyl-3,3-di(2-thienyl)-2-propenylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylthiambutene" RELATED INN [ChemIDplus:]
synonym: "N,N,1-trimethyl-3,3-di-2-thienylallylamine" RELATED [ChemIDplus:]
synonym: "dimethylthiambutenum" RELATED INN [ChemIDplus:]
synonym: "3-dimethylamino-1,1-di-(2'-thienyl)-1-butene" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-4,4-di(2-thienyl)-3-buten-2-amine" RELATED [NIST Chemistry WebBook:]
synonym: "C14H17NS2" RELATED FORMULA [ChEBI:]
synonym: "CC(C=C(c1cccs1)c1cccs1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CANBGVXYBPOLRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:32876

[Term]
id: CHEBI:59788
name: diphenylpyraline
def: "The benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold." []
synonym: "diphenylpyraline" RELATED INN [ChemIDplus:]
synonym: "difenilpiralina" RELATED INN [ChemIDplus:]
synonym: "4-(benzhydryloxy)-1-methylpiperidine" RELATED [ChemIDplus:]
synonym: "4-(benzhydryloxy)-N-methylpiperidine" RELATED [ChEBI:]
synonym: "diphenylpyralamine" RELATED [DrugBank:]
synonym: "diphenylpyralinum" RELATED INN [ChemIDplus:]
synonym: "1-methyl-4-hydroxypiperidine benzhydryl ether" RELATED [ChEBI:]
synonym: "1-methyl-4-piperidyl benzhydryl ether" RELATED [ChemIDplus:]
synonym: "4-(diphenylmethoxy)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23NO" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC(CC1)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWQUZNMMYNAXSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:32876

[Term]
id: CHEBI:60281
name: N(6),N(6)-dimethyladenine
def: "Adenine substituted at N-6 by geminal methyl groups." []
synonym: "6-Dimethyladenine" RELATED [ChemIDplus:]
synonym: "N(6),N(6)-Dimethyladenine" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-1H-purin-6-amine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-6-aminopurine" RELATED [NIST Chemistry WebBook:]
synonym: "N(6)-dimethyladenine" RELATED [ChEBI:]
synonym: "N,N-dimethyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(Dimethylamino)purine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyladenine" RELATED [ChemIDplus:]
synonym: "6-Dimethylaminopurine" RELATED [ChemIDplus:]
synonym: "C7H9N5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVIAOQMSVZHOJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876

[Term]
id: CHEBI:60805
name: rolicyclidine
def: "Pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group." []
synonym: "rolicyclidinum" RELATED INN [ChemIDplus:]
synonym: "rolicyclidine" RELATED INN [ChemIDplus:]
synonym: "1-(1-phenylcyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCPy" RELATED [ChemIDplus:]
synonym: "roliciclidina" RELATED INN [ChemIDplus:]
synonym: "C16H23N" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)(N1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYOWWXMGDATDQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:38260

[Term]
id: CHEBI:6780
name: mesoridazine
alt_id: CHEBI:248004
def: "A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group." []
synonym: "mesoridazina" RELATED INN [ChemIDplus:]
synonym: "10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine" RELATED [ChemIDplus:]
synonym: "Mesoridazine" EXACT [KEGG COMPOUND:]
synonym: "mesoridazinum" RELATED INN [ChemIDplus:]
synonym: "10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "thioridazine thiomethyl sulfoxide" RELATED [ChemIDplus:]
synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioridazine-2-sulfoxide" RELATED [ChemIDplus:]
synonym: "mesoridazine" RELATED INN [ChemIDplus:]
synonym: "2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine" RELATED [ChEMBL:]
synonym: "TPS-23" RELATED [ChEMBL:]
synonym: "C21H26N2OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:32876
is_a: CHEBI:35813

[Term]
id: CHEBI:35323
name: N-substituted amine
alt_id: CHEBI:9301
alt_id: CHEBI:26802
synonym: "N-substituted amine" EXACT [ChEBI:]
synonym: "N-substituted amines" RELATED [ChEBI:]
synonym: "Substituted amine" RELATED [KEGG COMPOUND:]
is_a: CHEBI:50047

[Term]
id: CHEBI:28902
name: N-phenylhydroxylamine
alt_id: CHEBI:7299
alt_id: CHEBI:24710
alt_id: CHEBI:11112
def: "A derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent." []
synonym: "N-hydroxylaniline" RELATED [ChEBI:]
synonym: "(Hydroxyamino)benzene" RELATED [KEGG COMPOUND:]
synonym: "Hydroxylaminobenzene" RELATED [KEGG COMPOUND:]
synonym: "N-hydroxybenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-hydroxyaniline" RELATED [NIST Chemistry WebBook:]
synonym: "phenylhydroxylamine" RELATED [ChemIDplus:]
synonym: "N-phenylhydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
synonym: "ONc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKRZKMFTZCFYGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35323

[Term]
id: CHEBI:16580
name: N-hydroxy-4-aminobiphenyl
alt_id: CHEBI:21736
alt_id: CHEBI:7296
alt_id: CHEBI:12601
def: "A N-substituted amine that has formula C12H11NO." []
synonym: "4-hydroxyaminobiphenyl" RELATED [ChemIDplus:]
synonym: "N-4-biphenylylhydroxylamine" RELATED [ChemIDplus:]
synonym: "4-biphenylhydroxylamine" RELATED [ChemIDplus:]
synonym: "N-hydroxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-1,1'-biphenyl-4-ylhydroxylamine" RELATED [ChEBI:]
synonym: "4-hydroxylaminobiphenyl" RELATED [ChemIDplus:]
synonym: "N-Hydroxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYVLYOJYVMLSFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35323

[Term]
id: CHEBI:51349
name: polyamine macromolecule
alt_id: CHEBI:26176
alt_id: CHEBI:8301
def: "A macromolecule composed of units connected by imino (-NR-) linkages." []
synonym: "polyamines" RELATED [ChEBI:]
synonym: "polyamine" RELATED [ChEBI:]
synonym: "poly(amine)s" RELATED [ChEBI:]
synonym: "poly(amine)" RELATED [ChEBI:]
synonym: "polyamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyamine" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33839
is_a: CHEBI:50047

[Term]
id: CHEBI:53231
name: poly(ethylene imine)
def: "A polymer composed of repeating ethylamine units." []
synonym: "poly(iminoethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly-ethylene imine" RELATED [SUBMITTER:]
synonym: "PEI" RELATED [SUBMITTER:]
synonym: "polyethyleneimine" RELATED [SUBMITTER:]
synonym: "polyethylene imine" RELATED [SUBMITTER:]
synonym: "poly(ethyleneimine)" RELATED [SUBMITTER:]
synonym: "(C2H5N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51349

[Term]
id: CHEBI:53266
name: poly(propylene imine) macromolecule
def: "A macromolecule composed of repeating propylamine units." []
synonym: "polypropylene imine" RELATED [SUBMITTER:]
synonym: "Azetidine, homopolymer" RELATED [ChemIDplus:]
synonym: "PPI" RELATED [SUBMITTER:]
synonym: "poly(iminopropane-1,3-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(propyleneimine)" RELATED [SUBMITTER:]
synonym: "Polypropylene amine" RELATED [ChemIDplus:]
synonym: "poly(propylene imine)" RELATED [ChEBI:]
synonym: "polypropyleneimine" RELATED [SUBMITTER:]
synonym: "(C3H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51349
is_a: CHEBI:37997

[Term]
id: CHEBI:60614
name: poly(propylene imine) polymer
def: "A homopolymer, composed of poly(propylene imine) macromolecules." []
synonym: "PPI" RELATED [ChEBI:]
synonym: "Polypropylene amine" RELATED [ChEBI:]
synonym: "Azetidine, homopolymer" RELATED [ChEBI:]
synonym: "polypropyleneimine" RELATED [ChEBI:]
synonym: "poly(propylene imine)" RELATED [ChEBI:]
synonym: "polypropylene imine" RELATED [ChEBI:]
synonym: "poly(propyleneimine)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53588
name: poly(2-oxazoline) macromolecule
def: "A macromolecule composed of repeating acyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of a 2-oxazoline." []
synonym: "poly(2-oxazoline)" RELATED [ChEBI:]
synonym: "poly(2-oxazoline)s" RELATED [SUBMITTER:]
is_a: CHEBI:51349
is_a: CHEBI:37997

[Term]
id: CHEBI:53589
name: poly(2-methyl-2-oxazoline) macromolecule
def: "A macromolecule composed of repeating acetyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of 2-methyl-2-oxazoline." []
synonym: "poly(2-methyl-2-oxazoline)" RELATED [ChEBI:]
synonym: "omega-hydroxypoly[(acetylimino)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C3H7NO)nOH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53588

[Term]
id: CHEBI:60144
name: poly(2-methyl-2-oxazoline) polymer
def: "Poly(2-methyl-2-oxazoline) polymer is a homopolymer, composed of poly(2-methyl-2-oxazoline) macromolecules." []
synonym: "poly(2-methyl-2-oxazoline)" RELATED [ChEBI:]
is_a: CHEBI:60141

[Term]
id: CHEBI:60141
name: poly(2-oxazoline) polymer
def: "Poly(2-oxazoline) polymer is a homopolymer, composed of poly(2-oxazoline) macromolecules." []
synonym: "poly(2-oxazoline)" RELATED [ChEBI:]
synonym: "poly(2-oxazoline) polymers" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60143

[Term]
id: CHEBI:3814
name: colestipol
def: "A high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption." []
synonym: "Colestipol" EXACT [KEGG COMPOUND:]
synonym: "colestipolum" RELATED INN [ChemIDplus:]
synonym: "InChI=1S/C4H13N3.C3H5ClO/c5-1-3-7-4-2-6;4-1-3-2-5-3/h7H,1-6H2;3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKSIFTCLOJYEOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53310
is_a: CHEBI:51349

[Term]
id: CHEBI:60143
name: polyamine polymer
def: "Polyamine polymer is a polymer, composed of polyamine macromolecules." []
synonym: "polyamine" RELATED [ChEBI:]
synonym: "polyamine polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:39474
name: polyazaalkane
synonym: "polyazaalkanes" RELATED [ChEBI:]
is_a: CHEBI:51349
is_a: CHEBI:46686

[Term]
id: CHEBI:30348
name: 2,3,2-tetramine
def: "A tetraamine that has formula C7H20N4." []
synonym: "2,3,2-tetramine" EXACT [ChemIDplus:]
synonym: "2,3,2-tet" RELATED [IUPAC:]
synonym: "3,7-diazanonane-1,9-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-bis(2-aminoethyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylenetrimethyleneethylenetetramine" RELATED [ChemIDplus:]
synonym: "1,4,8,11-tetrazaundecane" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-bis(2-aminoethyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "1,9-diamino-3,7-diazanonane" RELATED [ChemIDplus:]
synonym: "1,4,8,11-tetraazaundecane" RELATED [IUPAC:]
synonym: "C7H20N4" RELATED FORMULA [ChEBI:]
synonym: "NCCNCCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWMHHZFHBCYGCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:39501
name: 2,2,2-tetramine
alt_id: CHEBI:39496
alt_id: CHEBI:9705
def: "A tetraamine that has formula C6H18N4." []
synonym: "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" RELATED [PDBeChem:]
synonym: "triethylenetetramine" RELATED [IUPAC:]
synonym: "TETA" RELATED [ChemIDplus:]
synonym: "Trientine" RELATED [KEGG COMPOUND:]
synonym: "Triethylenetetramine" RELATED [KEGG COMPOUND:]
synonym: "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethylenetetraamine" RELATED [IUPAC:]
synonym: "trien" RELATED [IUPAC:]
synonym: "C6H18N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCNCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VILCJCGEZXAXTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:16610
name: spermidine
alt_id: CHEBI:15097
alt_id: CHEBI:26733
alt_id: CHEBI:15095
alt_id: CHEBI:26732
alt_id: CHEBI:45647
alt_id: CHEBI:9218
def: "A triamine that has formula C7H19N3." []
synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB:]
synonym: "1,5,10-triazadecane" RELATED [ChemIDplus:]
synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus:]
synonym: "Spermidin" RELATED [ChEBI:]
synonym: "SPERMIDINE" EXACT [PDBeChem:]
synonym: "Spermidine" EXACT [KEGG COMPOUND:]
synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG COMPOUND:]
synonym: "C7H19N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38751
is_a: CHEBI:39474
relationship: is_conjugate_base_of CHEBI:57834

[Term]
id: CHEBI:38524
name: spermidine alkaloid
synonym: "spermidine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:6566
name: lunarine
def: "A spermidine alkaloid that has formula C25H31N3O4." []
synonym: "lunarine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lunarine" EXACT [KEGG COMPOUND:]
synonym: "C25H31N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)CC[C@@]11\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c3ccc(O2)c1c3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIWJEBPTHXRHQF-LLMLIWGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38524

[Term]
id: CHEBI:48007
name: N-[(E)-4-aminobutylidene]propane-1,3-diamine
def: "An imine that has formula C7H17N3." []
synonym: "N-[(1E)-4-aminobutylidene]propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydrospermidine" RELATED [KEGG COMPOUND:]
synonym: "C7H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCC\\C=N\\CCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58732
is_a: CHEBI:24783

[Term]
id: CHEBI:48008
name: N-(3-aminopropyl)but-2-ene-1,4-diamine
def: "A triamine comprising spermidine having a double bond at the 2-position." []
synonym: "N-(3-aminopropyl)-2-butene-1,4-diamine" RELATED [ChemIDplus:]
synonym: "N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CN)=C([H])CNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38751

[Term]
id: CHEBI:48012
name: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine
def: "An N-(3-aminopropyl)but-2-ene-1,4-diamine having a cis-double bond." []
synonym: "(2Z)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCNC\\C=C/CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48008

[Term]
id: CHEBI:48013
name: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine
def: "An N-(3-aminopropyl)but-2-ene-1,4-diamine having a trans-double bond." []
synonym: "(2E)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCNC\\C=C\\CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48008

[Term]
id: CHEBI:16554
name: sym-homospermidine
alt_id: CHEBI:26840
alt_id: CHEBI:12850
alt_id: CHEBI:10651
def: "A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions." []
synonym: "1,6,11-triazaundecane" RELATED [ChEBI:]
synonym: "bis(4-aminobutyl)amine" RELATED [ChEBI:]
synonym: "N-(4-aminobutyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-aminobutyl)-1,4-butanediamine" RELATED [ChemIDplus:]
synonym: "sym-Homospermidine" EXACT [KEGG COMPOUND:]
synonym: "Homospermidine" RELATED [KEGG COMPOUND:]
synonym: "C8H21N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38751
is_a: CHEBI:39474
relationship: is_conjugate_base_of CHEBI:57811

[Term]
id: CHEBI:30629
name: diethylenetriamine
def: "A triamine that has formula C4H13N3." []
synonym: "diethylenetriamine" EXACT [IUPAC:]
synonym: "dien" RELATED [IUPAC:]
synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H13N3" RELATED FORMULA [ChEBI:]
synonym: "NCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPNUMPOLZDHAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38751
is_a: CHEBI:39474

[Term]
id: CHEBI:39475
name: pentamethyldiethylenetriamine
def: "A polyazaalkane that has formula C9H23N3." []
synonym: "N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N',N'',N''-pentamethyldiethylenetriamine" RELATED [IUPAC:]
synonym: "PMDT" RELATED [ChemIDplus:]
synonym: "pentamethyldiethylenetriamine" EXACT [ChemIDplus:]
synonym: "N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine" RELATED [ChemIDplus:]
synonym: "2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)" RELATED [IUPAC:]
synonym: "bis(2-dimethylaminoethyl)(methyl)amine" RELATED [ChemIDplus:]
synonym: "pmdien" RELATED [IUPAC:]
synonym: "2,5,8-trimethyl-2,5,8-triazanonane" RELATED [ChemIDplus:]
synonym: "N,N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:]
synonym: "N,N,N',N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:]
synonym: "1,1,4,7,7-pentamethyldiethylenetriamine" RELATED [ChemIDplus:]
synonym: "C9H23N3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCN(C)CCN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKODFQOELJFMII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474

[Term]
id: CHEBI:45718
name: 3,3,3-tetramine
alt_id: CHEBI:30349
alt_id: CHEBI:45715
def: "A polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions." []
synonym: "N,N'-bis(3-aminopropyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "norspermine" RELATED [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "1,5,9,13-tetraazatridecane" RELATED [IUPAC:]
synonym: "3,3,3-tet" RELATED [IUPAC:]
synonym: "C9H24N4" RELATED FORMULA [ChEBI:]
synonym: "NCCCNCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58704
is_a: CHEBI:39474
is_a: CHEBI:39166

[Term]
id: CHEBI:49798
name: tetraethylenepentamine
alt_id: CHEBI:35007
alt_id: CHEBI:49797
def: "A polyazaalkane that has formula C8H23N5." []
synonym: "1,4,7,10,13-pentaazatridecane" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6,9-triazaundecamethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "TEPA" RELATED [NIST Chemistry WebBook:]
synonym: "1,11-Diamino-3,6,9-triazaundecane" RELATED [KEGG COMPOUND:]
synonym: "Tetraethylenepentamine" EXACT [KEGG COMPOUND:]
synonym: "3,6,9-triazaundecane-1,11-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "tetren" RELATED [IUPAC:]
synonym: "Tetraethylenpentamin" RELATED [ChEBI:]
synonym: "C8H23N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCNCCNCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAGUFWYHJQFNRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474

[Term]
id: CHEBI:39476
name: 3,2,3-tetramine
def: "A tetraamine that has formula C8H22N4." []
synonym: "N,N'-bis(gamma-aminopropyl)diaminoethane" RELATED [ChemIDplus:]
synonym: "N,N''-ethylenebis-1,3-propanediamine" RELATED [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)ethylenediamine" RELATED [ChemIDplus:]
synonym: "N,N'-di(3-aminopropyl)-1,2-ethylenediamine" RELATED [ChemIDplus:]
synonym: "1,5,8,12-tetraazadodecane" RELATED [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)-1,2-diaminoethane" RELATED [ChemIDplus:]
synonym: "N(1'),N(3)-ethane-1,2-diyldipropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N''-1,2-ethanediylbis-1,3-propanediamine" RELATED [ChemIDplus:]
synonym: "C8H22N4" RELATED FORMULA [ChEBI:]
synonym: "NCCCNCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXFCIXRFAJRBSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:44736
name: N-(2-aminoethyl)butane-1,4-diamine
def: "A polyazaalkane that has formula C6H17N3." []
synonym: "N-(2-aminoethyl)-1,4-diaminobutane" RELATED [ChemIDplus:]
synonym: "N-(2-aminoethyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" RELATED [PDBeChem:]
synonym: "N-(2-aminoethyl)-1,4-butanediamine" RELATED [ChemIDplus:]
synonym: "C6H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRPPEXGZBZBARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474

[Term]
id: CHEBI:16841
name: bis(3-aminopropyl)amine
alt_id: CHEBI:13912
alt_id: CHEBI:22890
alt_id: CHEBI:3117
def: "A polyazaalkane that has formula C6H17N3." []
synonym: "norspermidine" RELATED [ChemIDplus:]
synonym: "3,3-diaminodipropylamine" RELATED [ChemIDplus:]
synonym: "4-azaheptane-1,7-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "3,3'-iminobis(propylamine)" RELATED [ChemIDplus:]
synonym: "1,7-diamino-4-azaheptane" RELATED [ChemIDplus:]
synonym: "N-3-aminopropyl-1,3-diaminopropane" RELATED [NIST Chemistry WebBook:]
synonym: "dipropylenetriamine" RELATED [ChemIDplus:]
synonym: "3,3'-iminodi(propylamine)" RELATED [ChemIDplus:]
synonym: "3,3'-azanediyldi(propanamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-aminopropyl)propane-1,3-diamine" RELATED [IUPAC:]
synonym: "N-(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(3-aminopropyl)amine" EXACT [KEGG COMPOUND:]
synonym: "3,3'-Iminobispropylamine" RELATED [KEGG COMPOUND:]
synonym: "C6H17N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474
relationship: is_conjugate_base_of CHEBI:57920

[Term]
id: CHEBI:15746
name: spermine
alt_id: CHEBI:9219
alt_id: CHEBI:45583
alt_id: CHEBI:26734
alt_id: CHEBI:15098
def: "A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism." []
synonym: "N,N'-bis(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,9-diaza-1,12-dodecanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "4,9-diazadodecane-1,12-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "Spermine" EXACT [KEGG COMPOUND:]
synonym: "N,N'-Bis(3-aminopropyl)-1,4-butanediamine" RELATED [KEGG COMPOUND:]
synonym: "SPERMINE" EXACT [PDBeChem:]
synonym: "C10H26N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474
is_a: CHEBI:39166
relationship: is_conjugate_base_of CHEBI:45725

[Term]
id: CHEBI:26735
name: substituted spermine
is_a: CHEBI:51143

[Term]
id: CHEBI:22205
name: acetylspermine
is_a: CHEBI:26735

[Term]
id: CHEBI:28101
name: N(1),N(12)-diacetylspermine
alt_id: CHEBI:7353
alt_id: CHEBI:21796
def: "An acetylspermine that has formula C14H30N4O2." []
synonym: "N,N'-[butane-1,4-diylbis(iminopropane-3,1-diyl)]diacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DASpm" RELATED [ChEBI:]
synonym: "N1,N12-Diacetylspermine" RELATED [KEGG COMPOUND:]
synonym: "C14H30N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCNCCCNC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPDTUDWGJMBVEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58550
is_a: CHEBI:22205

[Term]
id: CHEBI:17312
name: N(1)-acetylspermine
alt_id: CHEBI:21799
alt_id: CHEBI:7357
alt_id: CHEBI:12626
def: "An acetylspermine that has formula C12H28N4O." []
synonym: "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-Acetylspermine" RELATED [KEGG COMPOUND:]
synonym: "C12H28N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUNURVWAJRRUAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58101
is_a: CHEBI:22205

[Term]
id: CHEBI:59564
name: thermospermine
def: "Propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus." []
synonym: "N1-(3-(3-aminopropylamino)propyl)butane-1,4-diamine" RELATED [ChEBI:]
synonym: "N-{3-[(3-aminopropyl)amino]propyl}butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,12-diamino-4,8-diazadodecane" RELATED [ChemIDplus:]
synonym: "C10H26N4" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNCCCNCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DODDBCGMRAFLEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39474
is_a: CHEBI:39166
relationship: is_conjugate_base_of CHEBI:59903

[Term]
id: CHEBI:23666
name: diamine
synonym: "diamines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50047

[Term]
id: CHEBI:35414
name: N-acetyldiamine
alt_id: CHEBI:7199
alt_id: CHEBI:13791
alt_id: CHEBI:21606
synonym: "N-acetyldiamines" RELATED [ChEBI:]
synonym: "N-Acetyldiamine" EXACT [KEGG COMPOUND:]
synonym: "an N-acetyldiamine" RELATED [UniProt:]
is_a: CHEBI:23666

[Term]
id: CHEBI:17768
name: N-acetylputrescine
alt_id: CHEBI:7222
alt_id: CHEBI:21629
alt_id: CHEBI:12473
def: "A N-acetyldiamine that has formula C6H14N2O." []
synonym: "N-(4-aminobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylputrescine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35414
relationship: is_conjugate_base_of CHEBI:58263
is_a: CHEBI:26406

[Term]
id: CHEBI:35410
name: primary diamine
alt_id: CHEBI:8408
alt_id: CHEBI:26264
def: "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups." []
synonym: "primary diamines" EXACT IUPAC_NAME [IUPAC:]
synonym: "primary diamines" RELATED [ChEBI:]
synonym: "Primary diamine" EXACT [KEGG COMPOUND:]
synonym: "N[*]N" RELATED SMILES [ChEBI:]
is_a: CHEBI:23666

[Term]
id: CHEBI:35411
name: alkane-alpha,omega-diamine
alt_id: CHEBI:22316
alt_id: CHEBI:10204
alt_id: CHEBI:13775
alt_id: CHEBI:2577
alt_id: CHEBI:13808
synonym: "alkane-alpha,omega-diamines" RELATED [ChEBI:]
synonym: "alpha,omega-Diamine" RELATED [KEGG COMPOUND:]
synonym: "Alkane-alpha,omega-diamine" EXACT [KEGG COMPOUND:]
synonym: "H4N2(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35410
is_a: CHEBI:46687

[Term]
id: CHEBI:17148
name: putrescine
alt_id: CHEBI:14972
alt_id: CHEBI:45092
alt_id: CHEBI:8650
alt_id: CHEBI:26405
def: "A four-carbon alkane-alpha,omega-diamine." []
synonym: "H2N(CH2)4NH2" RELATED [NIST Chemistry WebBook:]
synonym: "Putreszin" RELATED [ChEBI:]
synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-butylenediamine" RELATED [ChemIDplus:]
synonym: "putrescina" RELATED [ChEBI:]
synonym: "butylenediamine" RELATED [ChemIDplus:]
synonym: "Putrescin" RELATED [ChEBI:]
synonym: "Tetramethylendiamin" RELATED [ChEBI:]
synonym: "1,4-tetramethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-DIAMINOBUTANE" RELATED [PDBeChem:]
synonym: "Tetramethylenediamine" RELATED [KEGG COMPOUND:]
synonym: "Putrescine" EXACT [KEGG COMPOUND:]
synonym: "1,4-Butanediamine" RELATED [KEGG COMPOUND:]
synonym: "C4H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35411
relationship: is_conjugate_base_of CHEBI:326268

[Term]
id: CHEBI:26406
name: N-substituted putrescine
synonym: "putrescines" RELATED [ChEBI:]
synonym: "N-substituted putrescines" RELATED [ChEBI:]
is_a: CHEBI:50441

[Term]
id: CHEBI:17417
name: N-caffeoylputrescine
alt_id: CHEBI:21684
alt_id: CHEBI:7254
alt_id: CHEBI:12494
def: "A N-substituted putrescine that has formula C13H18N2O3." []
synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide" RELATED [ChEBI:]
synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Caffeoylputrescine" EXACT [KEGG COMPOUND:]
synonym: "C13H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTZNZCYTXQYEHT-GQCTYLIASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58138
is_a: CHEBI:26406

[Term]
id: CHEBI:17902
name: N-carbamoylputrescine
alt_id: CHEBI:7258
alt_id: CHEBI:21691
alt_id: CHEBI:12594
alt_id: CHEBI:12497
def: "An N-substituted putrescine where the N-substituent is a carbamoyl group." []
synonym: "1-(4-aminobutyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbamoylputrescine" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoylputrescine" EXACT [ChEBI:]
synonym: "C5H13N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YANFYYGANIYHGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58318
is_a: CHEBI:26406

[Term]
id: CHEBI:17166
name: N-methylputrescine
alt_id: CHEBI:12610
alt_id: CHEBI:7323
alt_id: CHEBI:21771
def: "An N-monosubstituted putrescine where the N-substituent is methyl." []
synonym: "N-methylbutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylputrescine" EXACT [KEGG COMPOUND:]
synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58039
is_a: CHEBI:26406

[Term]
id: CHEBI:50435
name: N-hydroxyputrescine
def: "A N-substituted putrescine that has formula C4H12N2O." []
synonym: "N-hydroxybutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKPWWGCYCSOYNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26406

[Term]
id: CHEBI:18127
name: cadaverine
alt_id: CHEBI:3288
alt_id: CHEBI:44370
alt_id: CHEBI:13928
alt_id: CHEBI:22974
def: "A straight-chain pentane core with amino substitutents at positions 1 and 5." []
synonym: "pentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-pentamethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "DAPE" RELATED [ChEBI:]
synonym: "1,5-Pentanediamine" RELATED [KEGG COMPOUND:]
synonym: "Cadaverine" EXACT [KEGG COMPOUND:]
synonym: "1,5-Diaminopentane" RELATED [KEGG COMPOUND:]
synonym: "Pentamethylenediamine" RELATED [KEGG COMPOUND:]
synonym: "PENTANE-1,5-DIAMINE" RELATED [PDBeChem:]
synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35411
relationship: is_conjugate_base_of CHEBI:58384

[Term]
id: CHEBI:50442
name: N-substituted cadaverine
is_a: CHEBI:50441

[Term]
id: CHEBI:50440
name: N-hydroxycadaverine
def: "A N-substituted cadaverine that has formula C5H14N2O." []
synonym: "N-hydroxypentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H14N2O" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCNO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXKZVBUBAAGCLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50442

[Term]
id: CHEBI:50443
name: N-(3-carboxypropanoyl)-N-hydroxycadaverine
def: "A N-substituted cadaverine that has formula C9H18N2O4." []
synonym: "HSC" RELATED [ChEBI:]
synonym: "4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-N-succinylcadaverine" RELATED [ChEBI:]
synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUXMGAKZQBQIAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50442

[Term]
id: CHEBI:30347
name: ethylenediamine
def: "An alkane-alpha,omega-diamine in which the alkane is ethane." []
synonym: "en" RELATED [IUPAC:]
synonym: "ethylenediamine" EXACT [IUPAC:]
synonym: "1,2-ethanediamine" RELATED [IUPAC:]
synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N2" RELATED FORMULA [ChEBI:]
synonym: "NCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35411
relationship: has_parent_hydride CHEBI:42266

[Term]
id: CHEBI:31577
name: ethylenediamine derivatives
is_a: CHEBI:50047

[Term]
id: CHEBI:6762
name: mepyramine
def: "An ethylenediamine derivative that has formula C17H23N3O." []
synonym: "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "Mepyramine" EXACT [KEGG COMPOUND:]
synonym: "Pyrilamine" RELATED [KEGG COMPOUND:]
synonym: "pyranisamine" RELATED [ChemIDplus:]
synonym: "N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31577

[Term]
id: CHEBI:32850
name: N,N,N',N'-tetramethylethylenediamine
def: "A tertiary amine base widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation." []
synonym: "N,N,N',N'-tetramethylethylenediamine" EXACT [ChemIDplus:]
synonym: "TEMED" RELATED [ChEBI:]
synonym: "tetramethyldiaminoethane" RELATED [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tmen" RELATED [IUPAC:]
synonym: "TMEDA" RELATED [ChemIDplus:]
synonym: "N,N,N',N'-tetramethyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H16N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWYHDKDOAIKMQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31577

[Term]
id: CHEBI:6820
name: methapyrilene
def: "A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group." []
synonym: "Pyrathyn" RELATED BRAND_NAME [DrugBank:]
synonym: "Semikon" RELATED BRAND_NAME [DrugBank:]
synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Histadyl" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine" RELATED [IUPAC:]
synonym: "methypyrilene" RELATED [ChEBI:]
synonym: "Restryl" RELATED BRAND_NAME [DrugBank:]
synonym: "Pyrinistab" RELATED BRAND_NAME [DrugBank:]
synonym: "Pyrinistol" RELATED BRAND_NAME [DrugBank:]
synonym: "Methapyrilene" EXACT [KEGG COMPOUND:]
synonym: "Pyrathyn" RELATED [ChemIDplus:]
synonym: "Paradormalene" RELATED BRAND_NAME [DrugBank:]
synonym: "Histadyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Lullamin" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine" RELATED [ChemIDplus:]
synonym: "thenylpyramine" RELATED [ChemIDplus:]
synonym: "Rest-on" RELATED BRAND_NAME [DrugBank:]
synonym: "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "Sleepwell" RELATED BRAND_NAME [DrugBank:]
synonym: "Thionylan" RELATED BRAND_NAME [DrugBank:]
synonym: "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "Lullamin" RELATED BRAND_NAME [DrugBank:]
synonym: "Thenylene" RELATED BRAND_NAME [DrugBank:]
synonym: "C14H19N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNJJXZKZRAWDPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31577

[Term]
id: CHEBI:30991
name: tris(ethylenediamine)iron(3+)
def: "An ethylenediamine derivative that has formula C6H24FeN6." []
synonym: "[FeEn3](3+)" RELATED [MolBase:]
synonym: "[Fe(en)3](3+)" RELATED [IUPAC:]
synonym: "tris(ethylenediamine)iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(ethylenediamine)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H24FeN6" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLOZXXSIEHRGPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:31577

[Term]
id: CHEBI:4877
name: ethambutol
alt_id: CHEBI:659237
alt_id: CHEBI:133410
alt_id: CHEBI:678172
def: "Ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone." []
synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol" RELATED [ChemIDplus:]
synonym: "(+)-ethambutol" RELATED [ChEBI:]
synonym: "EMB" RELATED [ChEBI:]
synonym: "(S,S)-ethambutol" RELATED [ChEBI:]
synonym: "(+)-S,S-ethambutol" RELATED [ChemIDplus:]
synonym: "etambutol" RELATED INN [ChemIDplus:]
synonym: "ethambutol" RELATED INN [ChemIDplus:]
synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine" RELATED [ChemIDplus:]
synonym: "ethambutolum" RELATED INN [ChemIDplus:]
synonym: "(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol" RELATED [ChEBI:]
synonym: "Ethambutol" EXACT [KEGG COMPOUND:]
synonym: "(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "S,S-Ethambutol" RELATED [ChEMBL:]
synonym: "C10H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](CO)NCCN[C@@H](CC)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:31577

[Term]
id: CHEBI:2659
name: aminophylline
is_a: CHEBI:60004

[Term]
id: CHEBI:15725
name: trimethylenediamine
alt_id: CHEBI:14901
alt_id: CHEBI:39528
alt_id: CHEBI:11166
alt_id: CHEBI:26285
alt_id: CHEBI:519
def: "Organic compound comprising a propane skeleton with amino substituents at positions 1 and 3." []
synonym: "tn" RELATED [IUPAC:]
synonym: "propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-DIAMINOPROPANE" RELATED [PDBeChem:]
synonym: "Propane-1,3-diamine" RELATED [KEGG COMPOUND:]
synonym: "1,3-Propanediamine" RELATED [KEGG COMPOUND:]
synonym: "Trimethylenediamine" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diaminopropane" RELATED [KEGG COMPOUND:]
synonym: "C3H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35411
relationship: is_conjugate_base_of CHEBI:57484

[Term]
id: CHEBI:39618
name: hexane-1,6-diamine
def: "A C6 alkane-alpha,omega-diamine" []
synonym: "1,6-hexanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "1,6-hexamethylenediamine" RELATED [ChemIDplus:]
synonym: "diaminohexane" RELATED [ChEBI:]
synonym: "1,6-diaminohexane" RELATED [ChemIDplus:]
synonym: "1,6-hexylenediamine" RELATED [ChemIDplus:]
synonym: "HEX-NH2" RELATED [ChEBI:]
synonym: "hexamethylene diamine" RELATED [ChemIDplus:]
synonym: "1,6-diamino-n-hexane" RELATED [NIST Chemistry WebBook:]
synonym: "hexylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "HEXANE-1,6-DIAMINE" EXACT [PDBeChem:]
synonym: "H2N(CH2)6NH2" RELATED [NIST Chemistry WebBook:]
synonym: "HMDA" RELATED [ChemIDplus:]
synonym: "hexamethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "hexane-1,6-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H16N2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAQMVNRVTILPCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35411
relationship: has_parent_hydride CHEBI:29021

[Term]
id: CHEBI:35413
name: methanediamine
def: "A primary diamine that has formula CH6N2." []
synonym: "diaminomethane" RELATED [ChemIDplus:]
synonym: "methanediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6N2" RELATED FORMULA [ChEBI:]
synonym: "NCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6N2/c2-1-3/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35410
is_a: CHEBI:35412

[Term]
id: CHEBI:30630
name: propylenediamine
def: "A diamine that has formula C3H10N2." []
synonym: "1,2-propanediamine" RELATED [IUPAC:]
synonym: "pn" RELATED [IUPAC:]
synonym: "propylenediamine" EXACT [IUPAC:]
synonym: "1,2-Diaminopropane" RELATED [ChemIDplus:]
synonym: "propane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H10N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666

[Term]
id: CHEBI:5962
name: irgarol 1051
def: "A diamine that has formula C11H19N5S." []
synonym: "Cybutryne" RELATED [ChemIDplus:]
synonym: "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Irgarol 1051" RELATED BRAND_NAME [ChEBI:]
synonym: "C11H19N5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30259
is_a: CHEBI:23666

[Term]
id: CHEBI:51079
name: GS26575
def: "A diamine that has formula C8H15N5S." []
synonym: "M1" RELATED [ChEBI:]
synonym: "N-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylthio-4-tert-butylamino-6-amino-s-triazine" RELATED [ChEBI:]
synonym: "C8H15N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(N)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWWBDLRPMWTLRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666
relationship: has_parent_hydride CHEBI:30259

[Term]
id: CHEBI:51083
name: M3
def: "A diamine that has formula C12H23N5S." []
synonym: "N,N'-di-tert-butyl-6-methylthiol-s-triazine-2,4-diamine" RELATED [ChEBI:]
synonym: "N,N'-di-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N5S/c1-11(2,3)16-8-13-9(17-12(4,5)6)15-10(14-8)18-7/h1-7H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VONUTDHPPXOPTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666
relationship: has_parent_hydride CHEBI:30259

[Term]
id: CHEBI:51112
name: 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde
def: "A diamine that has formula C11H19N5OS." []
synonym: "M2" RELATED [ChEBI:]
synonym: "3-{[4-(tert-butylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19N5OS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDHRLUOJUPMUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30259
is_a: CHEBI:23666

[Term]
id: CHEBI:8356
name: pramipexole
def: "A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively." []
synonym: "pramipexole" RELATED INN [WHO MedNet:]
synonym: "2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-" RELATED [ChemIDplus:]
synonym: "pramipexolum" RELATED INN [WHO MedNet:]
synonym: "pramipexole" RELATED INN [ChemIDplus:]
synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "pramipexol" RELATED INN [WHO MedNet:]
synonym: "(-)-Pramipexole" RELATED [ChemIDplus:]
synonym: "C10H17N3S" RELATED FORMULA [ChEBI:]
synonym: "CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:23666
relationship: is_conjugate_base_of CHEBI:63218

[Term]
id: CHEBI:51344
name: benzathine
def: "A diamine that has formula C16H20N2." []
synonym: "N,N'-dibenzylethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DBED" RELATED [ChemIDplus:]
synonym: "1,2-bis(benzylamino)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzyl-1,2-ethylenediamine" RELATED [NIST Chemistry WebBook:]
synonym: "C16H20N2" RELATED FORMULA [ChEBI:]
synonym: "C(CNCc1ccccc1)NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666
relationship: is_conjugate_base_of CHEBI:51346

[Term]
id: CHEBI:51402
name: phenylenediamine
def: "A benzene substituted with two amino groups." []
synonym: "diaminobenzene" RELATED [ChEBI:]
synonym: "benzenediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23666

[Term]
id: CHEBI:34043
name: 1,2-phenylenediamine
def: "Benzene substituted with two amino groups ortho to each other." []
synonym: "2-Phenylene diamine" RELATED [KEGG COMPOUND:]
synonym: "o-Phenylenediamine" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoaniline" RELATED [ChemIDplus:]
synonym: "1,2-Diaminobenzene" RELATED [KEGG COMPOUND:]
synonym: "benzene-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylene-1,2-dimaine" RELATED [ChEBI:]
synonym: "OPDA" RELATED [ChemIDplus:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEYOCULIXLDCMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51402
relationship: has_parent_hydride CHEBI:16716

[Term]
id: CHEBI:8092
name: 1,3-phenylenediamine
def: "Benzene substituted at positions 1 and 3 with amino functions." []
synonym: "m-Diaminobenzene" RELATED [KEGG COMPOUND:]
synonym: "3-Aminoaniline" RELATED [ChemIDplus:]
synonym: "1,3-Benzenediamine" RELATED [KEGG COMPOUND:]
synonym: "3-Phenylenediamine" RELATED [ChemIDplus:]
synonym: "1,3-Diaminobenzene" RELATED [ChemIDplus:]
synonym: "benzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Phenylenediamine" RELATED [KEGG COMPOUND:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZCQRUWWHSTZEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51402

[Term]
id: CHEBI:51403
name: 1,4-phenylenediamine
alt_id: CHEBI:521550
def: "Benzene substituted at positions 1 and 4 with amino functions." []
synonym: "paraphenylene-diamine" RELATED [ChEBI:]
synonym: "p-Phenylenediamine" RELATED [ChemIDplus:]
synonym: "4-Aminoaniline" RELATED [ChemIDplus:]
synonym: "pPDA" RELATED [ChEBI:]
synonym: "PPD" RELATED [ChEBI:]
synonym: "1,4-Benzenediamine" RELATED [ChemIDplus:]
synonym: "p-phenylenediamine base" RELATED [ChEBI:]
synonym: "para-phenylenediamine" RELATED [ChEBI:]
synonym: "p-Diaminobenzene" RELATED [ChemIDplus:]
synonym: "PPDA" RELATED [ChEBI:]
synonym: "benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-phenylenediamine" RELATED [ChEMBL:]
synonym: "C6H8N2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBCKQZAAMUWICA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51402

[Term]
id: CHEBI:52166
name: hydrabamine
def: "A diamine that has formula C42H64N2." []
synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H64N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666
relationship: is_conjugate_base_of CHEBI:52170

[Term]
id: CHEBI:53009
name: naphthalenediamine
is_a: CHEBI:23666

[Term]
id: CHEBI:53003
name: naphthalene-1,5-diamine
def: "A naphthalenediamine compound having amino substituents in the 1- and 5-positions." []
synonym: "1,5-naphthalenediamine" RELATED [SUBMITTER:]
synonym: "1,5-Naphthalenediamine" RELATED [ChemIDplus:]
synonym: "1,5-Naphthylenediamine" RELATED [ChemIDplus:]
synonym: "1,5-diaminonaphthalene" RELATED [SUBMITTER:]
synonym: "naphthalene-1,5-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-Diaminonaphthalene" RELATED [ChemIDplus:]
synonym: "C10H10N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2c(N)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQSABULTKYLFEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53009

[Term]
id: CHEBI:50441
name: N-substituted diamine
is_a: CHEBI:23666

[Term]
id: CHEBI:53510
name: N-(1-naphthyl)ethylenediamine
def: "An N-substituted ethylenediamine compound having 1-naphthyl as the substituent." []
synonym: "N-(1-naphthyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14N2" RELATED FORMULA [ChEBI:]
synonym: "NCCNc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NULAJYZBOLVQPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50441

[Term]
id: CHEBI:8405
name: primaquine
alt_id: CHEBI:110389
def: "An 8-aminoquinoline-based drug used in the treatment of malaria and Pneumocystis pneumonia." []
synonym: "6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline" RELATED [ChemIDplus:]
synonym: "primaquine" RELATED INN [KEGG DRUG:]
synonym: "Neo-Quipenyl" RELATED [DrugBank:]
synonym: "8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline" RELATED [NIST Chemistry WebBook:]
synonym: "primaquina" RELATED INN [ChemIDplus:]
synonym: "Primaquin" RELATED [ChemIDplus:]
synonym: "N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Primachin" RELATED [DrugBank:]
synonym: "Primachinum" RELATED [ChemIDplus:]
synonym: "8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline" RELATED [ChemIDplus:]
synonym: "primaquinum" RELATED INN [ChemIDplus:]
synonym: "COc1cc(NC(C)CCCN)c2ncccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36709
is_a: CHEBI:50441

[Term]
id: CHEBI:53619
name: 2-methyl-1,4-phenylenediamine
def: "Toluene substituted at the 2- and 5-positions with amino groups." []
synonym: "4-Amino-2-methylaniline" RELATED [ChemIDplus:]
synonym: "2-methylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Toluenediamine" RELATED [ChemIDplus:]
synonym: "2-Methyl-1,4-benzenediamine" RELATED [ChemIDplus:]
synonym: "2,5-Diaminotoluene" RELATED [ChemIDplus:]
synonym: "2,5-Toluenediamine" RELATED [ChemIDplus:]
synonym: "C7H10N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(N)ccc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBCSAIDCZQSFQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23666
relationship: has_parent_hydride CHEBI:17578

[Term]
id: CHEBI:63052
name: Jeffamine ED-2001
def: "A diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (m + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins." []
synonym: "O,O'-bis(2-aminopropyl) polypropylene glycol-block-polyethylene glycol-block-polypropylene glycol" RELATED [ChEBI:]
synonym: "InChI=1S/C11H26N2O3/c1-9(12)6-14-4-5-16-11(3)8-15-7-10(2)13/h9-11H,4-8,12-13H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDSVPKGMYHANML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63066
is_a: CHEBI:23666
is_a: CHEBI:46774

[Term]
id: CHEBI:35412
name: aminal
def: "Compounds having two amino groups bonded to the same carbon, R2C(NR2)2." []
synonym: "aminals" RELATED [ChEBI:]
synonym: "geminal diamines" RELATED [IUPAC:]
synonym: "aminals" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]N([*])C([*])([*])N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:3333
name: calycanthine
def: "The principal alkaloid of the plant family Calycanthaceae." []
synonym: "(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene" RELATED [IUPAC:]
synonym: "Calycanthine" EXACT [KEGG COMPOUND:]
synonym: "(4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSYCDVWYEVUDKQ-GXRSIYKFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38964
is_a: CHEBI:38968
is_a: CHEBI:35412
is_a: CHEBI:38101

[Term]
id: CHEBI:38970
name: calycanthidine
def: "A calycanthaceous alkaloid that has formula C23H28N4." []
synonym: "1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N4" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38968
is_a: CHEBI:35412
is_a: CHEBI:38101

[Term]
id: CHEBI:3332
name: (+)-calycanthidine
def: "A calycanthidine that has formula C23H28N4." []
synonym: "(3aR,3a'R,8aS,8a'R)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calycanthidine" RELATED [KEGG COMPOUND:]
synonym: "C23H28N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-LDVJMBRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38970

[Term]
id: CHEBI:38969
name: (-)-calycanthidine
def: "A calycanthidine that has formula C23H28N4." []
synonym: "(3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H28N4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-WBADGQHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38970

[Term]
id: CHEBI:38974
name: folicanthine
def: "A calycanthaceous alkaloid that has formula C24H30N4." []
synonym: "1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H30N4" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38968
is_a: CHEBI:35412
is_a: CHEBI:38101

[Term]
id: CHEBI:38973
name: (+)-folicanthine
def: "A folicanthine that has formula C24H30N4." []
synonym: "(3aR,3a'R,8aS,8a'S)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H30N4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-ZJZGAYNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38974

[Term]
id: CHEBI:38972
name: (-)-folicanthine
def: "A folicanthine that has formula C24H30N4." []
synonym: "(3aS,3a'S,8aR,8a'R)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H30N4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-MOUTVQLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38974

[Term]
id: CHEBI:22478
name: amino alcohol
def: "An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group." []
synonym: "aminoalcohols" RELATED [ChEBI:]
synonym: "aminoalcohol" RELATED [ChEBI:]
synonym: "amino alcohols" RELATED [ChEBI:]
is_a: CHEBI:30879
is_a: CHEBI:50047

[Term]
id: CHEBI:19030
name: 1-aminopropan-2-ol
is_a: CHEBI:22478

[Term]
id: CHEBI:19029
name: 1-aminopropan-2-yl phosphate
def: "A phosphoethanolamine that has formula C3H10NO4P." []
synonym: "1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminopropan-2-ol O-phosphate" RELATED [ChEBI:]
synonym: "2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:]
synonym: "CC(CN)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711

[Term]
id: CHEBI:28390
name: (R)-1-aminopropan-2-yl phosphate
alt_id: CHEBI:20886
alt_id: CHEBI:4076
def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." []
synonym: "(2R)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "(R)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58563
is_a: CHEBI:19029

[Term]
id: CHEBI:28293
name: (S)-1-aminopropan-2-yl phosphate
alt_id: CHEBI:21185
alt_id: CHEBI:6150
def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." []
synonym: "(2S)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "(S)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19029

[Term]
id: CHEBI:15675
name: (2R)-1-aminopropan-2-ol
alt_id: CHEBI:10963
alt_id: CHEBI:18642
alt_id: CHEBI:303
def: "A 1-aminopropan-2-ol that has R-configuration." []
synonym: "(2R)-(-)-hydroxypropylamine" RELATED [ChEBI:]
synonym: "(2R)-(-)-2-hydroxypropylamine" RELATED [ChEBI:]
synonym: "(R)-(-)-1-aminopropan-2-ol" RELATED [ChemIDplus:]
synonym: "(R)-(-)-1-amino-2-propanol" RELATED [ChEBI:]
synonym: "(2R)-1-aminopropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-1-aminopropan-2-ol" EXACT [UniProt:]
synonym: "(R)-1-amino-2-propanol" RELATED [ChEBI:]
synonym: "(R)-1-aminopropan-2-ol" RELATED [ChEBI:]
synonym: "(R)-1-Amino-2-propanol" RELATED [KEGG COMPOUND:]
synonym: "(R)-1-Aminopropan-2-ol" RELATED [KEGG COMPOUND:]
synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:42677
is_a: CHEBI:19030

[Term]
id: CHEBI:22501
name: aminodiol
def: "An amino alcohol having two hydroxy functional groups." []
synonym: "amino diols" RELATED [ChEBI:]
synonym: "aminodiols" RELATED [ChEBI:]
synonym: "amino diol" RELATED [ChEBI:]
is_a: CHEBI:22478

[Term]
id: CHEBI:46968
name: 2-aminooctadecane-1,3-diol
def: "An aminodiol that has formula C18H39NO2." []
synonym: "2-aminooctadecane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H39NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)C(N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTKJDMGTUTTYMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35785
is_a: CHEBI:22501

[Term]
id: CHEBI:16566
name: sphinganine
alt_id: CHEBI:26737
alt_id: CHEBI:549953
alt_id: CHEBI:26736
alt_id: CHEBI:9221
alt_id: CHEBI:15099
def: "A 2-aminooctadecane-1,3-diol that has formula C18H39NO2." []
synonym: "D-erythro-1,3-dihydroxy-2-aminooctadecane" RELATED [ChemIDplus:]
synonym: "octadecasphinganine" RELATED [ChemIDplus:]
synonym: "(2S,3R)-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:]
synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-C18-dihydrosphingosine" RELATED [ChemIDplus:]
synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" RELATED [ChemIDplus:]
synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" RELATED [JCBN:]
synonym: "C18-dihydrosphingosine" RELATED [ChemIDplus:]
synonym: "D-erythro-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:]
synonym: "Safingol" RELATED [ChemIDplus:]
synonym: "Dihydrosphingosine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-1,3-dihydroxyoctadecane" RELATED [KEGG COMPOUND:]
synonym: "Sphinganine" EXACT [KEGG COMPOUND:]
synonym: "C18H39NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46968
relationship: is_conjugate_base_of CHEBI:57817

[Term]
id: CHEBI:27423
name: D-glucosylsphinganine
alt_id: CHEBI:21011
alt_id: CHEBI:4175
is_a: CHEBI:36527

[Term]
id: CHEBI:46961
name: phytosphingosine
alt_id: CHEBI:26123
alt_id: CHEBI:31999
def: "A sphingoid that has formula C18H39NO3." []
synonym: "(2S,3S,4R)-2-aminooctadecane-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-D-Hydroxysphinganine" RELATED [KEGG COMPOUND:]
synonym: "Phytosphingosine" EXACT [KEGG COMPOUND:]
synonym: "C18H39NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35785

[Term]
id: CHEBI:31998
name: phytoceramide
synonym: "Ceramide II" RELATED [KEGG COMPOUND:]
synonym: "Phytoceramide" EXACT [KEGG COMPOUND:]
synonym: "N-Acyl-4-hydroxysphinganine" RELATED [KEGG COMPOUND:]
synonym: "phytoceramides" RELATED [ChEBI:]
synonym: "C19H38NO4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17761

[Term]
id: CHEBI:52373
name: N-(2-hydroxytetracosanoyl)phytosphingosine
def: "A phytoceramide that has formula C42H85NO5." []
synonym: "ceramide-3 (phytosphingosine:N-C24:2OH)" RELATED [ChEBI:]
synonym: "N-(2-hydroxytetracosanoyl)-4S-hydroxysphinganine" RELATED [LIPID MAPS:]
synonym: "N-(2-hydroxytetracosanoyl)-phytoceramide" RELATED [LIPID MAPS:]
synonym: "Cer(t18:0/24:0(2-OH))" RELATED [LIPID MAPS:]
synonym: "cer3_24" RELATED [ChEBI:]
synonym: "2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H85NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFUXWVVVWGWGPQ-KGXKBISVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:60413
name: Ins-1-P-Cer(t18:0/2-OH-24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-C (C24)" RELATED [SUBMITTER:]
synonym: "IPC-3 (C24)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide C (18:0/24:0)" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide C (C24)" RELATED [ChEBI:]
synonym: "inositol-P-ceramide C" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H96NO13P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39-,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHEIQLYBLPWARO-KKGXJRIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60422
name: Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)
def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "MIPC-3 (C24)" RELATED [SUBMITTER:]
synonym: "MIPC-C (C24)" RELATED [SUBMITTER:]
synonym: "mannosylinositol phosphorylceramide C (C24)" RELATED [ChEBI:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide C (18:0/24:0)" RELATED [ChEBI:]
synonym: "C54H106NO18P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVXJHKJMUGDFHR-KRIFCYQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60445
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "M(IP)2C-C (C24)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide C (C24)" RELATED [ChEBI:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide C (18:0/24:0)" RELATED [ChEBI:]
synonym: "M(IP)2C-3 (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H117NO26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/t39-,40?,41?,42+,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNTPDJPEDWWEHF-YAYKBFCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:52374
name: N-(2-hydroxyhexacosanyl)phytosphingosine
def: "A phytoceramide that has formula C44H89NO5." []
synonym: "2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-hydroxyhexacosanoyl)-4S-hydroxysphinganine" RELATED [LIPID MAPS:]
synonym: "Cer(t18:0/26:0(2-OH))" RELATED [LIPID MAPS:]
synonym: "ceramide-3 (phytosphingosine:N-C26:2OH)" RELATED [ChEBI:]
synonym: "cer3_26" RELATED [ChEBI:]
synonym: "N-(2-hydroxyhexacosanoyl)-phytoceramide" RELATED [LIPID MAPS:]
synonym: "C44H89NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNLFLZXNXQVPII-YIWOKQJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:52979
name: N-tetracosanoylphytosphingosine
alt_id: CHEBI:52418
alt_id: CHEBI:52963
def: "A phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom." []
synonym: "cer2_24" RELATED [ChEBI:]
synonym: "ceramide-2 (phytosphingosine:N-C24:0)" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H85NO4" RELATED FORMULA [ChEBI:]
synonym: "C42H85NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZESJDNWGTANZCC-LFVSMIGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:60410
name: Ins-1-P-Cer(t18:0/24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "IPC-2 (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide B (18:0/24:0)" RELATED [ChEBI:]
synonym: "IPC-B (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide B (C24)" RELATED [ChEBI:]
synonym: "C48H96NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40-,42-,43-,44-,45+,46+,47+,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBGQZGVSCDFIHI-XEABWKLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60420
name: Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)
def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base." []
synonym: "MIPC-B (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide B (C24)" RELATED [ChEBI:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide B (18:0/24:0)" RELATED [ChEBI:]
synonym: "MIPC-2 (C24)" RELATED [SUBMITTER:]
synonym: "C54H106NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XALIYEYAGRETKK-UVRCESRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60443
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl  hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide B (18:0/24:0)" RELATED [ChEBI:]
synonym: "M(IP)2C-2 (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide B (C24)" RELATED [ChEBI:]
synonym: "M(IP)2C-B (C24)" RELATED [SUBMITTER:]
synonym: "C60H117NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGJKYEVDBCDQBN-IRUILWSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:52980
name: N-hexacosanoylphytosphingosine
alt_id: CHEBI:52964
alt_id: CHEBI:52419
def: "A phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom." []
synonym: "ceramide-2 (phytosphingosine:N-C26:0)" RELATED [ChEBI:]
synonym: "cer2_26" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H89NO4" RELATED FORMULA [ChEBI:]
synonym: "C44H89NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKRXVCWVXYHWOD-KZRDWULCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:60412
name: Ins-1-P-Cer(t18:0/26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-2 (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide B (C26)" RELATED [ChEBI:]
synonym: "inositol-P-ceramide B (18:0/26:0)" RELATED [ChEBI:]
synonym: "IPC-B (C26)" RELATED [SUBMITTER:]
synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42-,44-,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAWCXEGDYSBAHF-OKCLXCGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60421
name: Man-beta1-2-Ins-1-P-Cer(t20:0/26:0)
def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base." []
synonym: "mannosylinositol phosphorylceramide B (C26)" RELATED [ChEBI:]
synonym: "MIPC-2 (C26)" RELATED [SUBMITTER:]
synonym: "mannosylinositol phosphorylceramide B (20:0/26:0)" RELATED [ChEBI:]
synonym: "MIPC-B (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H114NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(62)59-44(48(63)45(61)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-57-54(69)52(67)51(66)53(68)56(57)75-58-55(70)50(65)49(64)46(42-60)74-58/h44-46,48-58,60-61,63-70H,3-43H2,1-2H3,(H,59,62)(H,71,72)/t44-,45?,46+,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOMLKAXMLRHLKP-FKDFYUAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60444
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "inositol phosphomannosylinositol phosphoceramide B (C26)" RELATED [ChEBI:]
synonym: "M(IP)2C-B (C26)" RELATED [SUBMITTER:]
synonym: "M(IP)2C-2 (C26)" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide B (20:0/26:0)" RELATED [ChEBI:]
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H125NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWURVIZGOYZCSQ-MRMQQYLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62710
name: Man-1-2-Ins-1-P-Cer(t18:0/26:0)
def: "A mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid." []
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannose-inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "MIPC-B" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-2" RELATED [SUBMITTER:]
synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMUBDVORXSDBQY-FVBHBDHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62719
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid." []
synonym: "M(IP)2C-B" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-2" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-B" RELATED [SUBMITTER:]
synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMTRPPDJIYGURJ-JPCXLDSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:59389
name: glycophytoceramide
def: "A phytoceramide having at least one glycosyl group attached to either of its hydroxy groups." []
synonym: "glycophytoceramides" RELATED [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:466659
name: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine
alt_id: CHEBI:40662
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." []
synonym: "KRN 7000" RELATED [ChemIDplus:]
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-GalCer" RELATED [ChEBI:]
synonym: "Galalpha-Cer(t18:0/26:0)" RELATED [ChEBI:]
synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:]
synonym: "C50H99NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQFKFAKEUMHBLV-BYSUZVQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:59446
name: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine
def: "A glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." []
synonym: "alpha-GalCer (C24)" RELATED [ChEBI:]
synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha-Cer(t18:0/24:0)" RELATED [ChEBI:]
synonym: "C48H95NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYJPNEVPFQSTHX-VFUVZCRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:527437
name: 1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine
alt_id: CHEBI:44689
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen." []
synonym: "(2S,3S,4R)-N-octanoyl-1-[(alpha-D-galactopyranosyl)oxy]- 2-amino-octadecane-3,4-diol" RELATED [ChEBI:]
synonym: "PBS-25" RELATED [ChEBI:]
synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)octanamide" RELATED [ChEMBL:]
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL" RELATED [PDBeChem:]
synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide" RELATED [PDBeChem:]
synonym: "C32H63NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFXOKSFCNLTBGK-YFWOXBOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:495150
name: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
def: "A glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." []
synonym: "OCH (PBS 20)" RELATED [ChEBI:]
synonym: "(2S,3S,4R)-1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol" RELATED [ChEBI:]
synonym: "OCH" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha-Cer(t9:0/24:0)" RELATED [ChEBI:]
synonym: "C39H77NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPKIDHIOYNMFES-CLTBVUQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:528967
name: 1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen." []
synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-6-phenylhexanamide" RELATED [ChEMBL:]
synonym: "C6Ph" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-6-phenylhexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-6-phenylhexanamide" RELATED [IUPAC:]
synonym: "C36H63NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIUCZFOCUKYLRK-QNAIHFNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:528968
name: 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen." []
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-8-phenyloctanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-8-phenyloctanamide" RELATED [IUPAC:]
synonym: "C8Ph" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H67NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEKLGTQAMSELFI-ZORUMLJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:60748
name: 1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen." []
synonym: "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha-Cer(t18:0/20:2)" RELATED [ChEBI:]
synonym: "C44H83NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSXMIFGRYXQZQZ-ULOPOQRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:60752
name: 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen." []
synonym: "C8PhF" RELATED [ChEBI:]
synonym: "8-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide" RELATED [IUPAC:]
synonym: "C38H66FNO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBUHIWMNUBFIJZ-ZORUMLJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:528918
name: 1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
def: "A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen." []
synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-10-phenyldecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-10-phenyldecanamide" RELATED [ChEMBL:]
synonym: "N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-10-phenyldecanamide" RELATED [IUPAC:]
synonym: "C10Ph" RELATED [ChEBI:]
synonym: "C40H71NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQDDUOYIJXNUHJ-WVLAUNTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:63000
name: 1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine
def: "A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen." []
synonym: "Glcalpha-Cer(t18:0/20:2)" RELATED [ChEBI:]
synonym: "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H83NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSXMIFGRYXQZQZ-ZIAYHSIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:63007
name: 1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylphytosphingosine
def: "A glycophytoceramide having an 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." []
synonym: "N-{(2S,3S,4R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-deoxy-alpha-GalCer" RELATED [ChEBI:]
synonym: "1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine" RELATED [ChEBI:]
synonym: "4-deoxy-Galalpha-Cer(t18:0/26:0)" RELATED [ChEBI:]
synonym: "C50H99NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)51-44(42-58-50-49(57)46(54)40-43(41-52)59-50)48(56)45(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-50,52-54,56-57H,3-42H2,1-2H3,(H,51,55)/t43-,44-,45+,46-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIBFJMFCDKWUPL-WWPILBPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:63012
name: 1-O-(alpha-D-glucopyranosyl)-N-tetracosanylphytosphingosine
def: "A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." []
synonym: "N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-GlcCer (C24)" RELATED [ChEBI:]
synonym: "(2S,3S,4R)-1-O-(alpha-D-glucosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:]
synonym: "Glcalpha-Cer(t18:0/24:0)" RELATED [ChEBI:]
synonym: "C48H95NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45+,46-,47+,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYJPNEVPFQSTHX-JXSXMKLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:63080
name: 1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine
def: "A glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen." []
synonym: "(15Z)-N-{(2S,3S,4R)-1-[(6-acetamido-6-deoxy-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}tetracos-15-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PBS-57" RELATED [ChEBI:]
synonym: "PBS57" RELATED [ChEBI:]
synonym: "C50H96N2O9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIXVHWQNKBIZBR-ICAJWQFTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59389

[Term]
id: CHEBI:60256
name: (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine
def: "A phytoceramide having (2S,3S)-2,3-dihydroxytetracosanoyl as the N-acyl group." []
synonym: "(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceramide-4 (C24)" RELATED [SUBMITTER:]
synonym: "cer4_24" RELATED [SUBMITTER:]
synonym: "Ceramide D (C24)" RELATED [SUBMITTER:]
synonym: "C42H85NO6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39+,40-,41-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTYJERKZRBECCL-HBXSEFHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:60414
name: Ins-1-P-Cer(t18:0/2,3-OH-24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide D (C24)" RELATED [ChEBI:]
synonym: "IPC-D (C24)" RELATED [SUBMITTER:]
synonym: "IPC-4 (C24)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide D (18:0/24:0)" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H96NO14P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/t37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFSVZMZUQHMLDK-AFKJTDKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60435
name: Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)
def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "MIPC-4 (C24)" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide D (C24)" RELATED [ChEBI:]
synonym: "mannosylinositol phosphorylceramide D (18:0/24:0)" RELATED [ChEBI:]
synonym: "MIPC-D (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H106NO19P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H106NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(58)43(60)53(68)55-38(42(59)39(57)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-71-75(69,70)74-52-49(66)47(64)46(63)48(65)51(52)73-54-50(67)45(62)44(61)41(36-56)72-54/h38-52,54,56-67H,3-37H2,1-2H3,(H,55,68)(H,69,70)/t38-,39?,40?,41+,42-,43?,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQMSFXBUDJRUEI-XCZJZCQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60446
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl  hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-D (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide D (18:0/24:0)" RELATED [ChEBI:]
synonym: "inositol phosphomannosylinositol phosphoceramide D (C24)" RELATED [ChEBI:]
synonym: "M(IP)2C-4 (C24)" RELATED [SUBMITTER:]
synonym: "C60H117NO27P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/t38-,39?,40?,41+,42-,43?,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIOUEBUIPRZJNK-PXTNJJKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:60384
name: N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine
def: "A phytoceramide having (2S,3S)-2,3-dihydroxyhexacosanoyl as the N-acyl group." []
synonym: "(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cer(t18:0/26:0(2,3-OH))" RELATED [SUBMITTER:]
synonym: "N-(2,3-dihydroxyhexacosanoyl)-phytoceramide" RELATED [SUBMITTER:]
synonym: "cer4_26" RELATED [SUBMITTER:]
synonym: "Ceramide D (C26)" RELATED [SUBMITTER:]
synonym: "ceramide-4 (C26)" RELATED [SUBMITTER:]
synonym: "C44H89NO6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/t39-,40+,41+,42-,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMHKEXOLDHXQAG-SUUDYLNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:60415
name: Ins-1-P-Cer(t18:0/2,3-OH-26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide D (18:0/26:0)" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-D (C26)" RELATED [SUBMITTER:]
synonym: "IPC-4 (C26)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide D (C26)" RELATED [ChEBI:]
synonym: "C50H100NO14P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJDESZERWRJFC-RRLAHACXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60436
name: Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0)
def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "MIPC-D (C26)" RELATED [SUBMITTER:]
synonym: "mannosylinositol phosphorylceramide D (20:0/26:0)" RELATED [ChEBI:]
synonym: "MIPC-4 (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl  hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide D (C26)" RELATED [ChEBI:]
synonym: "C58H114NO19P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTLMLQAMXQHDFU-IURXHDTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60447
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid." []
synonym: "M(IP)2C-4 (C26)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide D (20:0/26:0)" RELATED [ChEBI:]
synonym: "inositol phosphomannosylinositol phosphoceramide D (C26)" RELATED [ChEBI:]
synonym: "M(IP)2C-D (C26)" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl  hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H125NO27P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H125NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(67)47(69)63(82)65-42(46(68)43(66)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-87-93(83,84)92-62-58(80)54(76)53(75)57(79)61(62)90-64-59(81)49(71)48(70)45(89-64)41-88-94(85,86)91-60-55(77)51(73)50(72)52(74)56(60)78/h42-62,64,66-81H,3-41H2,1-2H3,(H,65,82)(H,83,84)(H,85,86)/t42-,43?,44?,45+,46-,47?,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVUDWRDHWCQARR-YWFWKPILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62683
name: Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)
def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." []
synonym: "mannosylinositol phosphorylceramide D" RELATED [SUBMITTER:]
synonym: "MIPC-D (t18:0/2,3-OH-26:0)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H110NO19P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDDZETQXNQBXOI-TVABIWGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62684
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." []
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide D (18:0/26:0)" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-D (C26)" RELATED [SUBMITTER:]
synonym: "C62H121NO27P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQXZQHDWAOQNOP-JPXZCIKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:46970
name: phytosphingosine 1-phosphate
def: "A phosphosphingolipid that has formula C18H40NO6P." []
synonym: "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H40NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYGOSKULTISFCW-KSZLIROESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786

[Term]
id: CHEBI:53004
name: Ins-1-P-Cer(t18:0/2-OH-26:0)
def: "A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." []
synonym: "InsPCer" RELATED [ChEBI:]
synonym: "IPC-C (C26)" RELATED [ChEBI:]
synonym: "IPC-3 (C26)" RELATED [ChEBI:]
synonym: "inositol-P-ceramide" RELATED [ChEBI:]
synonym: "inositol-P-ceramide C (C26)" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "InsPCer-3 (C26)" RELATED [ChEBI:]
synonym: "IPC" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide C (18:0/26:0)" RELATED [ChEBI:]
synonym: "InsPCer-C (C26)" RELATED [ChEBI:]
synonym: "inositol-P-ceramide C (C26)" RELATED [ChEBI:]
synonym: "(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H100NO13P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMXMKGYRVPAIJJ-CDDTYIOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245
is_a: CHEBI:46970

[Term]
id: CHEBI:60423
name: Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0)
def: "A mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid." []
synonym: "mannosylinositol phosphorylceramide C (C26)" RELATED [ChEBI:]
synonym: "MIPC-3 (C26)" RELATED [SUBMITTER:]
synonym: "mannosylinositol phosphorylceramide C (20:0/26:0)" RELATED [ChEBI:]
synonym: "MIPC-C (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H114NO18P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44?,45?,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWEXLYXSENWVHM-GYQSHBNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:53005
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)
def: "A inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." []
synonym: "MIP2C" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide (C26)" RELATED [ChEBI:]
synonym: "inositol phosphomannosylinositol phosphoceramide (18:0/26:0)" RELATED [ChEBI:]
synonym: "C62H121NO26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHASFCCXBKBCFW-DOTAPBNDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62720
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-26:0)
def: "An inositol phosphomannosylinositol phosphoceramide  compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." []
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-C" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-C" RELATED [SUBMITTER:]
synonym: "M(IP)2C-3" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H125NO26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H125NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(67)63(81)65-43(47(68)44(66)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)41-86-92(82,83)91-62-58(79)54(75)53(74)57(78)61(62)89-64-59(80)49(70)48(69)46(88-64)42-87-93(84,85)90-60-55(76)51(72)50(71)52(73)56(60)77/h43-62,64,66-80H,3-42H2,1-2H3,(H,65,81)(H,82,83)(H,84,85)/t43-,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYGIURYOAAMBST-HRTWFUEQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62712
name: Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)
def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." []
synonym: "MIPC-3" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-C" RELATED [SUBMITTER:]
synonym: "mannose-inositol-P-ceramide-C" RELATED [SUBMITTER:]
synonym: "C56H110NO18P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLOYCUZQMOZKED-WTDNOUQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60910
name: C-glycosylphytoceramide
is_a: CHEBI:20857

[Term]
id: CHEBI:552760
name: (1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol
def: "A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine with the anomeric oxygen replaced by a methylene group." []
synonym: "(1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H101NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNYLLEHBKIGJHB-XHSUSRKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60910

[Term]
id: CHEBI:31488
name: dihydroceramide
synonym: "N-Acylsphinganine" RELATED [KEGG COMPOUND:]
synonym: "Dihydroceramide" EXACT [KEGG COMPOUND:]
synonym: "N-acylsphinganines" RELATED [LIPID MAPS:]
synonym: "dihydroceramides" RELATED [ChEBI:]
synonym: "C19H38NO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17761

[Term]
id: CHEBI:52371
name: N-(2-hydroxytetracosanoyl)sphinganine
def: "A dihydroceramide compound having a 2-hydroxytetracosanoyl group attached to the nitrogen atom." []
synonym: "N-(2-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:]
synonym: "cer2'_24" RELATED [ChEBI:]
synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceramide-2' (sphinganine:N-C24:2OH)" RELATED [ChEBI:]
synonym: "C42H85NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGORBCXEWSENPF-MOKHYRRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:60406
name: Ins-1-P-Cer(d18:0/2-OH-24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-2' (C24)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide B' (C24)" RELATED [ChEBI:]
synonym: "IPC-B' (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide B' (18:0/24:0)" RELATED [ChEBI:]
synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H96NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNKKSGSHXRHPDZ-LIMFHIGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60418
name: Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)
def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "MIPC-B' (C24)" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide B'" RELATED [ChEBI:]
synonym: "mannosylinositol phosphorylceramide B' (C24)" RELATED [ChEBI:]
synonym: "mannosylinositol phosphorylceramide B' (18:0/24:0)" RELATED [ChEBI:]
synonym: "MIPC-2' (C24)" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H106NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JANMBMKTOMMZFP-ORKIQSDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60441
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)
def: "A mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-2' (C24)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide B' (C24)" RELATED [ChEBI:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide B' (18:0/24:0)" RELATED [ChEBI:]
synonym: "M(IP)2C-B' (C24)" RELATED [SUBMITTER:]
synonym: "C60H117NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIOXLZJXYRDBIN-QMMSRIACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:52372
name: N-(2-hydroxyhexacosanoyl)sphinganine
def: "A dihydroceramide that has formula C44H89NO4." []
synonym: "26-hydroxy-N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:]
synonym: "cer2'_26" RELATED [ChEBI:]
synonym: "ceramide-2' (sphinganine:N-C26:2OH)" RELATED [ChEBI:]
synonym: "C44H89NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAZWIFLKHLJIPY-WJYGDXIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:60409
name: Ins-1-P-Cer(d18:0/2-OH-26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-B' (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide B' (C26)" RELATED [ChEBI:]
synonym: "IPC-2' (C26)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide B' (18:0/26:0)" RELATED [ChEBI:]
synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYCNASUKVOVNSX-JZZCRTNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60419
name: Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)
def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "MIPC-B' (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide B' (C26)" RELATED [ChEBI:]
synonym: "mannosylinositol phosphorylceramide B' (20:0/26:0)" RELATED [ChEBI:]
synonym: "MIPC-2' (C26)" RELATED [SUBMITTER:]
synonym: "C58H114NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOXZTTXRRSAOCW-WWEVDHMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60442
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "M(IP)2C-2' (C26)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide B' (C26)" RELATED [ChEBI:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-B' (C26)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide B' (20:0/26:0)" RELATED [ChEBI:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl  hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H125NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(67)63(80)65-44(45(66)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-62-58(78)54(74)53(73)57(77)61(62)88-64-59(79)49(69)48(68)47(87-64)43-86-92(83,84)89-60-55(75)51(71)50(70)52(72)56(60)76/h44-62,64,66-79H,3-43H2,1-2H3,(H,65,80)(H,81,82)(H,83,84)/t44-,45+,46?,47+,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXNYHSLNDVOELE-VVQDBQCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62708
name: Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)
def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid." []
synonym: "MIPC-B'" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-2'" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannose-inositol-P-ceramide-B'" RELATED [SUBMITTER:]
synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCPYEFQTGIENAG-DOGSVZHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62717
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid." []
synonym: "M(IP)2C-B'" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-B'" RELATED [SUBMITTER:]
synonym: "M(IP)2C-2'" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQAGNTYMDLIIEG-SOZYTLDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:52961
name: N-tetracosanoylsphinganine
def: "A dihydroceramide compound having a tetracosanoyl group attached to the nitrogen atom." []
synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cer(d18:0/24:0)" RELATED [LIPID MAPS:]
synonym: "N-(tetracosanoyl)-sphinganine" RELATED [LIPID MAPS:]
synonym: "C24DH Cer" RELATED [LIPID MAPS:]
synonym: "ceramide-1 (sphinganine:N-C24:0)" RELATED [ChEBI:]
synonym: "C42H85NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPLYVSYSBPLDOA-WVILEFPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:60402
name: Ins-1-P-Cer(d18:0/24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen." []
synonym: "IPC-A (C24)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-A (18:0/24:0)" RELATED [ChEBI:]
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-1 (C24)" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-A (C24)" RELATED [ChEBI:]
synonym: "C48H96NO11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJUUDDANVVUTJD-LOTZUYGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60416
name: Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)
def: "A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." []
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-1 (C24)" RELATED [SUBMITTER:]
synonym: "MIPC-A (C24)" RELATED [SUBMITTER:]
synonym: "mannosylinositol phosphorylceramide A (18:0/24:0)" RELATED [ChEBI:]
synonym: "mannosylinositol phosphorylceramide A (C24)" RELATED [ChEBI:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H106NO16P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZIVPMFXRVKOKZ-WFFUTTNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60439
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen." []
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-1" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide A (18:0/24:0)" RELATED [ChEBI:]
synonym: "M(IP)2C-A" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide A (C24)" RELATED [ChEBI:]
synonym: "C60H117NO24P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H117NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(63)61-41(42(62)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-80-86(76,77)85-59-55(74)51(70)50(69)54(73)58(59)83-60-56(75)46(65)45(64)43(82-60)40-81-87(78,79)84-57-52(71)48(67)47(66)49(68)53(57)72/h41-43,45-60,62,64-75H,3-40H2,1-2H3,(H,61,63)(H,76,77)(H,78,79)/t41-,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDYOTZJYALHJPI-SGSBNHCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:52962
name: N-hexacosanylsphinganine
def: "A dihydroceramide compound having a hexacosanyl group attached to the nitrogen atom." []
synonym: "Cer(d18:0/26:0)" RELATED [LIPID MAPS:]
synonym: "N-(hexacosanoyl)-sphinganine" RELATED [LIPID MAPS:]
synonym: "C26DH Cer" RELATED [LIPID MAPS:]
synonym: "ceramide-1 (sphinganine:N-C26:0)" RELATED [ChEBI:]
synonym: "C44H89NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWERZHCPHDHUMO-WZYYJWNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:60405
name: Ins-1-P-Cer(d18:0/26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid." []
synonym: "inositol-P-ceramide A (C26)" RELATED [ChEBI:]
synonym: "inositol-P-ceramide A (18:0/26:0)" RELATED [ChEBI:]
synonym: "IPC-A (C26)" RELATED [SUBMITTER:]
synonym: "IPC-1 (C26)" RELATED [SUBMITTER:]
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H100NO11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORSGBBKDFSRJSQ-PCIXLOPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:60417
name: Man-beta1-2-Ins-1-P-Cer(d20:0/26:0)
def: "A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." []
synonym: "mannosylinositol phosphorylceramide A (20:0/26:0)" RELATED [ChEBI:]
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosylinositol phosphorylceramide A (C26)" RELATED [ChEBI:]
synonym: "MIPC-A (C26)" RELATED [SUBMITTER:]
synonym: "MIPC-1 (C26)" RELATED [SUBMITTER:]
synonym: "C58H114NO16P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGYQPQQQKFLIET-KSXPKWGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:60440
name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen." []
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphomannosylinositol phosphoceramide A (20:0/26:0)" RELATED [ChEBI:]
synonym: "M(IP)2C-1 (C26)" RELATED [SUBMITTER:]
synonym: "inositol phosphomannosylinositol phosphoceramide A (C26)" RELATED [ChEBI:]
synonym: "M(IP)2C-A (C26)" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H125NO24P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H125NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(67)65-45(46(66)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)43-84-90(80,81)89-63-59(78)55(74)54(73)58(77)62(63)87-64-60(79)50(69)49(68)47(86-64)44-85-91(82,83)88-61-56(75)52(71)51(70)53(72)57(61)76/h45-47,49-64,66,68-79H,3-44H2,1-2H3,(H,65,67)(H,80,81)(H,82,83)/t45-,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLQPACAXEJJAOW-ARUSZGJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62706
name: Man-1-2-Ins-1-P-Cer(d18:0/26:0)
def: "A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid." []
synonym: "MIPC-A" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-1" RELATED [SUBMITTER:]
synonym: "mannose-inositol-P-ceramide-A" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H114NO16P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGYQPQQQKFLIET-KSXPKWGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62715
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid." []
synonym: "M(IP)2C-1" RELATED [SUBMITTER:]
synonym: "M(IP)2C-A" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-A" RELATED [SUBMITTER:]
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H121NO24P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWNGTCLGBRQASV-AXTQDXTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:60451
name: glycodihydroceramide
def: "A dihydroceramide having at least one glycosyl group attached to either of its hydroxy groups." []
synonym: "glycodihydroceramide" EXACT [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:528825
name: 1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine
alt_id: CHEBI:42910
alt_id: CHEBI:60452
def: "A glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen." []
synonym: "GalA-GSL" RELATED [ChEBI:]
synonym: "(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H73NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRPOZWRRAFKYMQ-LMIAXWKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:61573
name: alpha-D-galactosyl-N-tetradecanoylsphinganine
def: "A glycodihydroceramide having alpha-D-galactosyl component and the ceramide N-acyl group specified as tetradecanoyl." []
synonym: "alpha-D-galactosyl-N-myristoyldihydrosphingosine" RELATED [ChEBI:]
synonym: "Gal-GSL" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-N-myristoylsphinganine" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-N-tetradecanoyldihydrosphingosine" RELATED [ChEBI:]
synonym: "galactose glycosphingolipid" RELATED [ChEBI:]
synonym: "N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetradecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H75NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCBSLJVBXYHZPZ-MJXXBSABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:60408
name: D-galactosyl-N-hexadecanoylsphinganine
def: "A sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen." []
synonym: "Gal-16" RELATED [ChEBI:]
synonym: "N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactosyl-N-palmitoylsphinganine" RELATED [ChEBI:]
synonym: "N-palmitoyldihyrogalactocerebroside" RELATED [ChEBI:]
synonym: "C40H79NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLGKYYVFGMKTEZ-QVCIKPHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:60407
name: D-galactosyl-N-tetracosanoylsphinganine
def: "A sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen." []
synonym: "Gal-24" RELATED [ChEBI:]
synonym: "N-lignoceroyldihyrogalactocerebroside" RELATED [ChEBI:]
synonym: "N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H95NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPQGCDJHZAVOB-LUUMFRNDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:60404
name: D-glucosyl-N-tetracosanoylsphinganine
def: "A sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen." []
synonym: "Glu-24" RELATED [ChEBI:]
synonym: "N-[(2S,3S)-1-(D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-lignoceroyldihyroglucocerebroside" RELATED [ChEBI:]
synonym: "C48H95NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNPQGCDJHZAVOB-SOMABOLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:42965
name: beta-D-glucosyl-N-(octadecanoyl)sphinganine
def: "A sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen." []
synonym: "beta-D-glucopyranosyl-N-(octadecanoyl)sphinganine" RELATED [ChEBI:]
synonym: "N-[(2S,3S)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H83NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSRCOSQOBBICFU-PGDSXFBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:63002
name: 1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
def: "A glycodohydroceramide having a 3-deoxy-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." []
synonym: "N-{(2S,3R)-1-[(3-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" RELATED [ChEBI:]
synonym: "3',4''-deoxy-alpha-GalCer" RELATED [ChEBI:]
synonym: "(2S,3R)-1-(3''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol" RELATED [ChEBI:]
synonym: "3-deoxy-Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:]
synonym: "N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H99NO7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFTWWKOPEFGPIP-AYIWZJAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:63003
name: 1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylsphinganine
def: "A glycodohydroceramide having a 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." []
synonym: "4-deoxy-Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:]
synonym: "N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine" RELATED [ChEBI:]
synonym: "4',4''-deoxy-alpha-GalCer" RELATED [ChEBI:]
synonym: "N-{(2S,3R)-1-[(4-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" RELATED [ChEBI:]
synonym: "(2S,3R)-1-(4''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol" RELATED [ChEBI:]
synonym: "C50H99NO7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBJWEMJDCMAIOT-AHRAGLCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:63008
name: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
def: "A glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." []
synonym: "(2S,3R)-1-(alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecan-3-ol" RELATED [ChEBI:]
synonym: "N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha-Cer(d18:0/26:0)" RELATED [ChEBI:]
synonym: "4''-deoxy-alpha-GalCer" RELATED [ChEBI:]
synonym: "desoxy-KRN7000" RELATED [ChEBI:]
synonym: "C50H99NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTRFIKUZMLUSGB-LXQBDVMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60451

[Term]
id: CHEBI:16893
name: sphinganine 1-phosphate
alt_id: CHEBI:23767
alt_id: CHEBI:9222
alt_id: CHEBI:15100
def: "A phosphosphingolipid that has formula C18H40NO5P." []
synonym: "(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrosphingosine-1-phosphate" RELATED [ChemIDplus:]
synonym: "Dihydrosphingosine 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Sphinganine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C18H40NO5P" RELATED FORMULA [ChEBI:]
synonym: "C18H40NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786
relationship: is_conjugate_acid_of CHEBI:57939

[Term]
id: CHEBI:46963
name: 2-aminooctadecene-1,3-diol
def: "An aminodiol composed of any octadecene having hydroxy functional groups at positions 1 and 3 and an amino substituent at position 2." []
synonym: "2-aminooctadecene-1,3-diols" RELATED [ChEBI:]
synonym: "2-aminooctadecene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35785
is_a: CHEBI:22501

[Term]
id: CHEBI:26738
name: sphingenine
def: "A 2-aminooctadecene-1,3-diol having (2S,3R)-configuration." []
synonym: "sphingenines" RELATED [ChEBI:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46963

[Term]
id: CHEBI:36478
name: sphing-8-enine
synonym: "CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFTGJVWBKDHFND-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26738

[Term]
id: CHEBI:20386
name: 4-hydroxy-8-sphingenine
def: "A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position." []
synonym: "4R-hydroxysphing-8E-enine" RELATED [LIPID MAPS:]
synonym: "(2S,3S,4R,6E)-2-aminooctadec-8-ene-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydrophytosphingosine" RELATED [LIPID MAPS:]
synonym: "8,9-didehydrophytosphingosine" RELATED [ChEBI:]
synonym: "C18H37NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQKNELOTFUSOTP-HMTIOLNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35785

[Term]
id: CHEBI:26743
name: sphing-4-enine
def: "A sphingenine in which the C=C double bond is located at the 4-position." []
synonym: "(2S,3R)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-sphingenine" RELATED [ChEBI:]
synonym: "sphing-4-enine" EXACT [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26738
is_a: CHEBI:46964

[Term]
id: CHEBI:16874
name: psychosine
alt_id: CHEBI:8619
alt_id: CHEBI:14966
alt_id: CHEBI:26370
def: "A glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position." []
synonym: "(2S,3R,4E)-2-amino-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-ene" RELATED [ChEBI:]
synonym: "1-O-beta-D-galactosylsphingosine" RELATED [ChEBI:]
synonym: "sphingosine galactoside" RELATED [ChemIDplus:]
synonym: "1-O-beta-D-galactopyranosylsphingosine" RELATED [ChEBI:]
synonym: "1-beta-D-galactosylsphingosine" RELATED [ChEBI:]
synonym: "1-beta-D-galactosphingosine" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Galactosylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "Galactosylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "Psychosine" EXACT [KEGG COMPOUND:]
synonym: "O-galactosylsphingosine" RELATED [ChEBI:]
synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36527
relationship: is_conjugate_base_of CHEBI:57934

[Term]
id: CHEBI:17507
name: psychosine sulfate
alt_id: CHEBI:26371
alt_id: CHEBI:14967
alt_id: CHEBI:8620
def: "A sulfoglycosphingolipid that has formula C24H47NO10S." []
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Psychosine sulfate" EXACT [KEGG COMPOUND:]
synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:]
synonym: "C24H47NO10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIEYIJKBVSNMMH-PIIMIWFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36477

[Term]
id: CHEBI:16393
name: sphingosine
alt_id: CHEBI:207585
alt_id: CHEBI:15102
alt_id: CHEBI:26741
alt_id: CHEBI:9224
def: "A sphing-4-enine in which the double bond is trans." []
synonym: "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol" RELATED [CBN:]
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol" RELATED [ChEBI:]
synonym: "D-erythro-sphingosine" RELATED [ChEBI:]
synonym: "trans-4-sphingenine" RELATED [CBN:]
synonym: "(2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene" RELATED [ChEBI:]
synonym: "(E)-D-erythro-4-octadecene-1,3-diol" RELATED [ChEBI:]
synonym: "(4E)-sphingenine" RELATED [CBN:]
synonym: "(E)-2-amino-4-octadecan-1,3-diol" RELATED [ChemIDplus:]
synonym: "trans-D-erythro-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:]
synonym: "2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:]
synonym: "D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene" RELATED [ChEBI:]
synonym: "Sph" RELATED [CBN:]
synonym: "(4E)-sphing-4-enine" RELATED [IUPAC:]
synonym: "(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol" RELATED [ChEMBL:]
synonym: "Sphingosine" EXACT [KEGG COMPOUND:]
synonym: "Sphing-4-enine" RELATED [KEGG COMPOUND:]
synonym: "Sphingenine" RELATED [KEGG COMPOUND:]
synonym: "Sphingoid" RELATED [KEGG COMPOUND:]
synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26743
relationship: is_conjugate_base_of CHEBI:57756

[Term]
id: CHEBI:37550
name: sphingosine 1-phosphate
alt_id: CHEBI:9225
alt_id: CHEBI:26742
def: "A phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1" []
synonym: "sphingosine-1-phosphate" RELATED [ChemIDplus:]
synonym: "(2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid" RELATED [HMDB:]
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol  1-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "C18-Sphingosine 1-phosphate" RELATED [HMDB:]
synonym: "S1P" RELATED [ChEBI:]
synonym: "D-erythro-sphingosine 1-phosphate" RELATED [HMDB:]
synonym: "Sphingosine 1-phosphic acid" RELATED [HMDB:]
synonym: "Sphingosine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sphing-4-enine 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C18H38NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUYSYHSSBDVJSM-KRWOKUGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786
relationship: is_conjugate_acid_of CHEBI:60119

[Term]
id: CHEBI:16456
name: 2-(2-hydroxyacyl)sphingosine
alt_id: CHEBI:19408
alt_id: CHEBI:964
alt_id: CHEBI:11461
def: "A ceramide in which the N-acyl moiety bears a hydroxy group alpha- to the carboxamide group." []
synonym: "2-N-(2-hydroxyacyl)sphingosine" RELATED [ChEBI:]
synonym: "2-N-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:]
synonym: "2-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:]
synonym: "2-(2-hydroxyacyl)sphingosine" EXACT [UniProt:]
synonym: "C20H38NO4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:52639

[Term]
id: CHEBI:16994
name: 1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosine
alt_id: CHEBI:580
alt_id: CHEBI:11199
alt_id: CHEBI:18974
def: "A D-galactosyl-N-acylsphingosine in which the galactosyl moiety is attached by a beta-linkage at the anomeric position and in which the N-acyl moiety bears a hydroxy group alpha- to the carboxamide group" []
synonym: "1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosine" RELATED [ChEBI:]
synonym: "1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:]
synonym: "1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosines" RELATED [ChEBI:]
synonym: "1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine" EXACT [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:18390

[Term]
id: CHEBI:52639
name: N-acylsphingosine
alt_id: CHEBI:12586
alt_id: CHEBI:52573
def: "The parent compounds of the ceramide family, composed of sphingosine having an unspecified fatty acyl group attached to the nitrogen." []
synonym: "N-acylsphingosines" RELATED [ChEBI:]
synonym: "ceramide" RELATED [ChEBI:]
synonym: "ceramide d18:1(4c)" RELATED [ChEBI:]
synonym: "N-acylsphingosine" EXACT [UniProt:]
synonym: "N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "C19H36NO3R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:17761

[Term]
id: CHEBI:59429
name: N-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}sphingosine
def: "Sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." []
synonym: "N-(7-(4-Nitrobenzo-2-oxa-1,3-diazole))-6-aminocaproyl sphingosine" RELATED [ChemIDplus:]
synonym: "Nbd-ceramide" RELATED [ChemIDplus:]
synonym: "NBD-C6-Cer" RELATED [ChEBI:]
synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosine" RELATED [ChEBI:]
synonym: "C6-Nbd-cer" RELATED [ChemIDplus:]
synonym: "C6-Nbd-ceramide" RELATED [ChemIDplus:]
synonym: "C30H49N5O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZIRBXILQRLFIK-VPZZKNKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52639

[Term]
id: CHEBI:46979
name: N-acetylsphingosine
def: "A N-acylsphingosine that has formula C20H39NO3." []
synonym: "C2-ceramide" RELATED [ChEBI:]
synonym: "N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLTCBVOJNNKFKC-QUDYQQOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52639

[Term]
id: CHEBI:46981
name: N-acetylsphingosine 1-phosphate
def: "A ceramide 1-phosphate that has formula C20H40NO6P." []
synonym: "(1S,2R,3E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2-ceramide 1-phosphate" RELATED [ChEBI:]
synonym: "C20H40NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWPZKJVGDYNEAW-QUDYQQOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16197

[Term]
id: CHEBI:18390
name: D-galactosyl-N-acylsphingosine
alt_id: CHEBI:12947
alt_id: CHEBI:12949
alt_id: CHEBI:20947
alt_id: CHEBI:24141
alt_id: CHEBI:5258
def: "Sphingosine substituted at the O-1 position by a D-galactosyl group and at the N-2 position by an acyl group." []
synonym: "beta-galactosyl-(1->1)-ceramide" RELATED [ChEBI:]
synonym: "beta-GalCer" RELATED [ChEBI:]
synonym: "D-galactosyl-N-acylsphingosine" EXACT [UniProt:]
synonym: "1-O-D-galactopyranosyl-2-N-acylsphingosine" RELATED [ChEBI:]
synonym: "D-Galactosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Galactosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Cerebroside" RELATED [KEGG COMPOUND:]
synonym: "D-Galactosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Galactocerebroside" RELATED [KEGG COMPOUND:]
synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36498

[Term]
id: CHEBI:41539
name: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine
alt_id: CHEBI:59538
def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group." []
synonym: "(15Z)-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracos-15-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H91NO11S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZQWQNAZXFNSEP-JCOQVFCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18318
is_a: CHEBI:18390

[Term]
id: CHEBI:45644
name: 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine
def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group." []
synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}octadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfatide" RELATED [ChEBI:]
synonym: "C42H81NO11S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQQZXRPXBDJABR-BDZNYNMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18390
is_a: CHEBI:18318

[Term]
id: CHEBI:60361
name: 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine
def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group." []
synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Sulfogalactosylceramide" RELATED [ChemIDplus:]
synonym: "tetracosanoyl sulfatide" RELATED [ChEBI:]
synonym: "C48H93NO11S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEAZTWJVOWHKJM-CIAPRIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18318
is_a: CHEBI:18390

[Term]
id: CHEBI:60366
name: 1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine
def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group." []
synonym: "1-(3-O-sulfo-beta-D-galactosyl)-N-hexadecanoylsphingosine" RELATED [ChEBI:]
synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H77NO11S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJGVDSGIQZDLDO-PHLJAKBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18390
is_a: CHEBI:18318

[Term]
id: CHEBI:61594
name: beta-D-galactosyl-N-(nonadecanoyl)sphingosine
def: "A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nonadecanoyl." []
synonym: "N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]nonadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-beta-D-galactopyranosyl-N-(nonadecanoyl)sphingosine" RELATED [ChEBI:]
synonym: "C43H83NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38+,40-,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FILWRDJIAHFRKS-QMXMISKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18390

[Term]
id: CHEBI:61814
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Sph
def: "A lysoganglioside beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialoglycosyl component." []
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lyso-GM1" RELATED [ChEBI:]
synonym: "C18-lyso-GM1" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Sph" RELATED [ChEBI:]
synonym: "C55H97N3O30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](N)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H97N3O30/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(66)27(56)24-79-51-43(75)41(73)45(33(22-62)82-51)84-53-44(76)49(88-55(54(77)78)18-29(67)35(57-25(2)64)48(87-55)37(69)30(68)19-59)46(34(23-63)83-53)85-50-36(58-26(3)65)47(39(71)32(21-61)80-50)86-52-42(74)40(72)38(70)31(20-60)81-52/h16-17,27-53,59-63,66-76H,4-15,18-24,56H2,1-3H3,(H,57,64)(H,58,65)(H,77,78)/b17-16+/t27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49+,50-,51+,52-,53-,55-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARKDJZHBBZECNE-LSYRYXEQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61816

[Term]
id: CHEBI:4177
name: D-glucosylsphingosine
def: "A D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of  D-glucose." []
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucosyl-sphingosine" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:]
synonym: "D-Glucosylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "glucosyl psychosine" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)octadec-4-en-3-ol" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-1-O-(D-glucopyranosyl)-4-sphingenine" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)-4-octadecen-3-ol" RELATED [ChEBI:]
synonym: "glucosylsphingosine" RELATED [ChEBI:]
synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHJTWTPUPVQKNA-WNCZHHJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35436
relationship: is_conjugate_base_of CHEBI:62495

[Term]
id: CHEBI:18368
name: D-glucosyl-N-acylsphingosine
alt_id: CHEBI:24260
alt_id: CHEBI:12971
alt_id: CHEBI:5422
def: "Sphingosine substituted at the 1-hydroxy group by a D-glucosyl group and at the 2-amino group by an acyl group." []
synonym: "N-acyl-D-glucosylsphingosine" RELATED [ChEBI:]
synonym: "D-Glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Glucocerebroside" RELATED [KEGG COMPOUND:]
synonym: "C25H46NO8R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36500

[Term]
id: CHEBI:22801
name: beta-D-glucosylceramide
def: "A glucosylceramide in which the glucosyl head group has beta-configuration at the anomeric centre." []
synonym: "beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:]
synonym: "beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-glucosylceramide" EXACT [UniProt:]
synonym: "GlcCer" RELATED [ChEBI:]
synonym: "beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1<->1)-Cer" RELATED [ChEBI:]
synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:18368
is_a: CHEBI:36500

[Term]
id: CHEBI:62107
name: beta-D-glucosyl-N-(docosanoyl)sphingosine
def: "A beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl." []
synonym: "beta-D-glucosyl-N-(behenoyl)sphingosine" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]docosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMH" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-N-(docosanoyl)sphingosine" RELATED [ChEBI:]
synonym: "Glucosylceramide (d18:1/22:0)" RELATED [ChEBI:]
synonym: "C46H89NO8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIGARKIIFOHVPF-CNUVFPMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22801

[Term]
id: CHEBI:46962
name: cis-sphingosine
def: "A sphing-4-enine that has formula C18H37NO2." []
synonym: "(4Z)-sphingenine" RELATED [CBN:]
synonym: "(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-sphingenine" RELATED [CBN:]
synonym: "(4Z)-sphing-4-enine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C/[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-QOQDJSECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26743

[Term]
id: CHEBI:53021
name: inositol phosphosphingolipid
def: "A ceramide phosphoinositol compound having N-acylated sphing-4-enine as the ceramide component." []
synonym: "1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadec-4-en-1-yloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol phosphosphingolipids" RELATED [ChEBI:]
synonym: "C25H46NO11P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:46964
name: 2-aminooctadec-4-ene-1,3-diol
def: "A 2-aminooctadecene-1,3-diol having its double bond at position 4." []
synonym: "2-aminooctadec-4-ene-1,3-diols" RELATED [ChEBI:]
synonym: "2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46963

[Term]
id: CHEBI:46965
name: (2R,3S)-2-aminooctadec-4-ene-1,3-diol
def: "A 2-aminooctadec-4-ene-1,3-diol having (2R,3S)-configuration." []
synonym: "(2R,3S)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-MSOLQXFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46964

[Term]
id: CHEBI:45719
name: (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol
def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." []
synonym: "SPHINGOSINE" RELATED [PDBeChem:]
synonym: "(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-BXDGKWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46965

[Term]
id: CHEBI:46967
name: (2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol
def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." []
synonym: "(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-MCXRAWCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46965

[Term]
id: CHEBI:991
name: 2-amino-2-methylpropane-1,3-diol
def: "An aminodiol that has formula C4H11NO2." []
synonym: "isobutandiol-2-amine" RELATED [ChemIDplus:]
synonym: "AMPD" RELATED [ChemIDplus:]
synonym: "2-Amino-2-methyl-1,3-propandiol" RELATED [KEGG COMPOUND:]
synonym: "1,1-di(hydroxymethyl)ethylamine" RELATED [ChemIDplus:]
synonym: "pentaerythritol dichlorohydrin" RELATED [ChemIDplus:]
synonym: "2-amino-2-methylpropane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-methyl-1,3-propanediol" RELATED [NIST Chemistry WebBook:]
synonym: "Aminomethyl propanediol" RELATED [KEGG COMPOUND:]
synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXFQFBNBSPQBJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22501

[Term]
id: CHEBI:63115
name: fingolimod
def: "An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position." []
synonym: "Gilenya" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "fingolimod" RELATED INN [KEGG DRUG:]
synonym: "FTY720" RELATED [ChEBI:]
synonym: "2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H33NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22501
is_a: CHEBI:38976
relationship: is_conjugate_base_of CHEBI:63113

[Term]
id: CHEBI:23981
name: ethanolamines
synonym: "ethanolamine" RELATED [ChEBI:]
is_a: CHEBI:22478

[Term]
id: CHEBI:29081
name: synephrine
alt_id: CHEBI:11190
alt_id: CHEBI:18964
alt_id: CHEBI:570
def: "An ethanolamine that has formula C9H13NO2." []
synonym: "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol" RELATED [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)-2-methylaminoethanol" RELATED [ChemIDplus:]
synonym: "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:]
synonym: "Synephrine" EXACT [ChemIDplus:]
synonym: "Oxedrine" RELATED [ChemIDplus:]
synonym: "Sympatol" RELATED [ChemIDplus:]
synonym: "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol" RELATED [KEGG COMPOUND:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CNCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58606
is_a: CHEBI:23981

[Term]
id: CHEBI:119
name: D-synephrine
def: "A synephrine that has formula C9H13NO2." []
synonym: "D(-)-Synephrine" RELATED [ChemIDplus:]
synonym: "(-)-Sympatol" RELATED [KEGG COMPOUND:]
synonym: "(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:]
synonym: "(-)-Synephrine" RELATED [ChemIDplus:]
synonym: "(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:]
synonym: "(-)-Oxedrine" RELATED [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29081

[Term]
id: CHEBI:33016
name: L-synephrine
def: "A synephrine that has formula C9H13NO2." []
synonym: "(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:]
synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Synephrine" RELATED [ChemIDplus:]
synonym: "(+)-p-Synephrine" RELATED [ChemIDplus:]
synonym: "(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CNC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29081

[Term]
id: CHEBI:28123
name: diethanolamine
alt_id: CHEBI:23706
alt_id: CHEBI:4519
def: "An ethanolamine that has formula C4H11NO2." []
synonym: "H2dea" RELATED [IUPAC:]
synonym: "2,2'-iminodiethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethanolamine" EXACT [IUPAC:]
synonym: "Diethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCNCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981

[Term]
id: CHEBI:16000
name: ethanolamine
alt_id: CHEBI:23979
alt_id: CHEBI:272066
alt_id: CHEBI:42323
alt_id: CHEBI:4880
alt_id: CHEBI:14223
def: "Ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol." []
synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus:]
synonym: "colamine" RELATED [ChemIDplus:]
synonym: "2-aminoethan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "MEA" RELATED [ChemIDplus:]
synonym: "2-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxyethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "monoethanolamine" RELATED [ChemIDplus:]
synonym: "ETA" RELATED [ChEBI:]
synonym: "Hea" RELATED [IUPAC:]
synonym: "glycinol" RELATED [ChemIDplus:]
synonym: "2-amino-1-ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Aethanolamin" RELATED [ChemIDplus:]
synonym: "beta-aminoethanol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-ethanolamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Amino-ethanol" RELATED [ChEMBL:]
synonym: "MONOETHANOLAMINE" RELATED [ChEMBL:]
synonym: "Ethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Aminoethanol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyethylamine" RELATED [KEGG COMPOUND:]
synonym: "C2H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57603
is_a: CHEBI:23981

[Term]
id: CHEBI:21763
name: N-methylethanolamine
def: "An ethanolamine compound having an N-methyl substituent." []
synonym: "2-N-Monomethylaminoethanol" RELATED [ChemIDplus:]
synonym: "Methyl(beta-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "Methylethanolamine" RELATED [ChemIDplus:]
synonym: "Methylethylolamine" RELATED [ChemIDplus:]
synonym: "2-(N-Methylamino)ethanol" RELATED [ChemIDplus:]
synonym: "beta-(Methylamino)ethanol" RELATED [ChemIDplus:]
synonym: "N-Monomethylethanolamine" RELATED [ChemIDplus:]
synonym: "Methyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N-Methylaminoethanol" RELATED [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-N-methylethylamine" RELATED [ChemIDplus:]
synonym: "Monomethyl-aminoaethanol" RELATED [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)-N-methylamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-2-aminoethanol" RELATED [ChemIDplus:]
synonym: "N-Methylmonoethanolamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "Monomethylaminoethanol" RELATED [ChemIDplus:]
synonym: "Monomethylmonoethanolamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-2-ethanolamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-2-hydroxyethylamine" RELATED [ChemIDplus:]
synonym: "Monomethylethanolamine" RELATED [ChemIDplus:]
synonym: "N-Methylethanolamine" EXACT [ChemIDplus:]
synonym: "2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:]
synonym: "N-Methyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:]
synonym: "N-Monomethylaminoethanol" RELATED [ChemIDplus:]
synonym: "2-Methylaminoethanol" RELATED [ChemIDplus:]
synonym: "C3H9NO" RELATED FORMULA [ChEBI:]
synonym: "CNCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPKOKAMJFNKNAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981

[Term]
id: CHEBI:16463
name: N-methylethanolamine phosphate
alt_id: CHEBI:7314
alt_id: CHEBI:12608
alt_id: CHEBI:21764
def: "The O-phospho derivative of N-methylethanolamine." []
synonym: "2-(methylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylethanolamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZDCAHRLLXEQFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
relationship: is_conjugate_acid_of CHEBI:57781

[Term]
id: CHEBI:25990
name: phenylethanolamines
def: "An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent." []
is_a: CHEBI:23981

[Term]
id: CHEBI:16913
name: N-methylphenylethanolamine
alt_id: CHEBI:7322
alt_id: CHEBI:21770
alt_id: CHEBI:12523
def: "A phenylethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen." []
synonym: "(+-)-Halostachine" RELATED [ChemIDplus:]
synonym: "Benzyl alcohol, alpha-((methylamino)methyl)-, dl-" RELATED [ChemIDplus:]
synonym: "2-(methylamino)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-alpha-((Methylamino)methyl)benzenemethanol" RELATED [ChemIDplus:]
synonym: "N-Methylphenylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57946
is_a: CHEBI:25990

[Term]
id: CHEBI:16343
name: phenylethanolamine
alt_id: CHEBI:8095
alt_id: CHEBI:14781
alt_id: CHEBI:25989
def: "An amino alcohol 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class." []
synonym: "2-Phenyl-2-hydroxyethylamine" RELATED [ChemIDplus:]
synonym: "beta-Hydroxyphenethylamine" RELATED [ChemIDplus:]
synonym: "beta-Phenethanolamine" RELATED [HMDB:]
synonym: "Phenethanolamine" RELATED [HMDB:]
synonym: "2-Hydroxyphenethylamine" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-2-phenylethylamine" RELATED [ChemIDplus:]
synonym: "Bisnorephedrine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-(aminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-(Aminomethyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "2-amino-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxy-beta-phenylethylamine" RELATED [ChemIDplus:]
synonym: "beta-Phenylethanolamine" RELATED [HMDB:]
synonym: "2-Amino-1-phenylethanol" RELATED [KEGG COMPOUND:]
synonym: "Phenylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "2-amino-1-phenylethanol" RELATED [ChEBI:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57741
is_a: CHEBI:25990

[Term]
id: CHEBI:8093
name: phenylephrine
synonym: "(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-" RELATED [ChemIDplus:]
synonym: "R(-)-Phenylephrine" RELATED [ChemIDplus:]
synonym: "phenylephrinum" RELATED INN [ChemIDplus:]
synonym: "l-(3-Hydroxyphenyl)-N-methylethanolamine" RELATED [NIST Chemistry WebBook:]
synonym: "fenilefrina" RELATED INN [ChemIDplus:]
synonym: "Phenylephrine" EXACT [KEGG COMPOUND:]
synonym: "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-" RELATED [NIST Chemistry WebBook:]
synonym: "phenylephrine" RELATED INN [ChemIDplus:]
synonym: "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-" RELATED [ChemIDplus:]
synonym: "CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25990

[Term]
id: CHEBI:37936
name: bamethan
is_a: CHEBI:25990

[Term]
id: CHEBI:6792
name: metaproterenol
is_a: CHEBI:25990

[Term]
id: CHEBI:9449
name: terbutaline
is_a: CHEBI:25990

[Term]
id: CHEBI:15407
name: (-)-ephedrine
alt_id: CHEBI:18483
alt_id: CHEBI:10776
alt_id: CHEBI:4801
def: "A phenethylamine alkaloid that has formula C10H15NO." []
synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-ephedrine" RELATED [ChemIDplus:]
synonym: "L(-)-ephedrine" RELATED [ChemIDplus:]
synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" RELATED [ChEBI:]
synonym: "Ephedrine" RELATED [KEGG COMPOUND:]
synonym: "(-)-Ephedrine" EXACT [KEGG COMPOUND:]
synonym: "L-Ephedrine" RELATED [KEGG COMPOUND:]
synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25990
is_a: CHEBI:38605
relationship: is_conjugate_base_of CHEBI:57295

[Term]
id: CHEBI:6794
name: metaraminol
def: "A phenylethanolamine that has formula C9H13NO2." []
synonym: "metaraminolum" RELATED INN [ChemIDplus:]
synonym: "L-Metaraminol" RELATED [DrugBank:]
synonym: "3-Hydroxyphenylisopropanolamine" RELATED [ChemIDplus:]
synonym: "M-Hydroxyphenylpropanolamine" RELATED [DrugBank:]
synonym: "2-Amino-1-(m-hydroxyphenyl)-1-propanol" RELATED [ChemIDplus:]
synonym: "m-Hydroxypropadrine" RELATED [ChemIDplus:]
synonym: "metaraminol" RELATED INN [ChEBI:]
synonym: "1-Metaraminol" RELATED [ChemIDplus:]
synonym: "alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol" RELATED [ChemIDplus:]
synonym: "alpha-(m-Hydroxyphenyl)-beta-aminopropanol" RELATED [ChemIDplus:]
synonym: "Hydroxynorephedrine" RELATED [DrugBank:]
synonym: "M-Hydroxy Norephedrine" RELATED [ChEBI:]
synonym: "Metaraminol" EXACT [KEGG COMPOUND:]
synonym: "1-(m-Hydroxyphenyl)-2-amino-1-propanol" RELATED [ChemIDplus:]
synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "metaraminol" RELATED INN [ChemIDplus:]
synonym: "(-)-Erythro-metaraminol" RELATED [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25990

[Term]
id: CHEBI:36711
name: phosphoethanolamine
synonym: "phosphoethanolamines" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:28943
name: ceramide phosphoethanolamine
alt_id: CHEBI:3550
alt_id: CHEBI:23070
alt_id: CHEBI:27492
is_a: CHEBI:17761
is_a: CHEBI:36711
is_a: CHEBI:35786

[Term]
id: CHEBI:17553
name: O-phosphoethanolamine
alt_id: CHEBI:12694
alt_id: CHEBI:4881
alt_id: CHEBI:14814
alt_id: CHEBI:23980
alt_id: CHEBI:14224
alt_id: CHEBI:44681
def: "The ethanolamine ester of phosphoric acid,and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain." []
synonym: "OPE" RELATED [ChEBI:]
synonym: "pEtN" RELATED [ChEBI:]
synonym: "monoaminoethyl phosphate" RELATED [ChEBI:]
synonym: "phosphonoethanolamine" RELATED [ChEBI:]
synonym: "ethanolamine O-phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "ethanolamine O-phosphate" RELATED [ChEBI:]
synonym: "PE" RELATED [ChEBI:]
synonym: "colaminphosphoric acid" RELATED [ChEBI:]
synonym: "O-phosphocolamine" RELATED [NIST Chemistry WebBook:]
synonym: "EAP" RELATED [ChEBI:]
synonym: "2-amino-ethanol phosphate" RELATED [ChEBI:]
synonym: "colamine phosphoric acid" RELATED [ChEBI:]
synonym: "PEA" RELATED [ChEBI:]
synonym: "2-amino-ethanol dihydrogen phosphate" RELATED [ChEBI:]
synonym: "colamine phosphate" RELATED [ChemIDplus:]
synonym: "ethanolamine acid phosphate" RELATED [ChEBI:]
synonym: "PETN" RELATED [ChEBI:]
synonym: "2-aminoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid 2-aminoethyl phenyl ester" RELATED [ChEBI:]
synonym: "mono(2-aminoethyl) phosphate" RELATED [ChemIDplus:]
synonym: "O-Phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "O-Phosphorylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Ethanolamine phosphate" RELATED [KEGG COMPOUND:]
synonym: "C2H8NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
relationship: is_conjugate_acid_of CHEBI:58190

[Term]
id: CHEBI:16996
name: L-histidinol phosphate
alt_id: CHEBI:13119
alt_id: CHEBI:21327
alt_id: CHEBI:43319
alt_id: CHEBI:6242
def: "The O-phospho derivative of L-histidinol." []
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER" RELATED [PDBeChem:]
synonym: "L-Histidinol phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H12N3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(O)=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNDERHTHMWBSI-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
relationship: is_conjugate_acid_of CHEBI:57980

[Term]
id: CHEBI:2469
name: adefovir
is_a: CHEBI:36711

[Term]
id: CHEBI:16732
name: CDP-ethanolamine
alt_id: CHEBI:3270
alt_id: CHEBI:13270
alt_id: CHEBI:13257
alt_id: CHEBI:20869
def: "A phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen." []
synonym: "cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester" RELATED [ChemIDplus:]
synonym: "CDP ethanolamine" RELATED [ChemIDplus:]
synonym: "cytidine 5'-[3-(2-aminoethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine diphosphate ethanolamine" RELATED [ChemIDplus:]
synonym: "5'-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20N4O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVIMUEUQJFPNDK-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57876
is_a: CHEBI:25604
is_a: CHEBI:36711

[Term]
id: CHEBI:15868
name: CDP-N-methylethanolamine
alt_id: CHEBI:13263
alt_id: CHEBI:20864
alt_id: CHEBI:3265
def: "The N-methyl derivative of CDP-ethanolamine." []
synonym: "cytidine 5'-{3-[2-(methylamino)ethyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-N-methylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C12H22N4O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSPRLQAZJOAGFP-QCNRFFRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
relationship: is_conjugate_acid_of CHEBI:57547
is_a: CHEBI:25604

[Term]
id: CHEBI:7880
name: 9-[2-(phosphonomethoxy)ethyl]guanine
is_a: CHEBI:36711

[Term]
id: CHEBI:31997
name: N,N-dimethylethanolamine phosphate
def: "The N,N-dimethyl derivative of ethanolamine phosphate." []
synonym: "demanyl phosphate" RELATED [ChemIDplus:]
synonym: "phosphodimethylethanolamine" RELATED [UniProt:]
synonym: "2-dimethylaminoethyl phosphate" RELATED [ChemIDplus:]
synonym: "Phosphodimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "2-(dimethylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, mono(2-(dimethylamino)ethyl) ester" RELATED [ChemIDplus:]
synonym: "C4H12NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLHVJAAEHMLMOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
relationship: is_conjugate_acid_of CHEBI:58641

[Term]
id: CHEBI:52330
name: glycerophosphatidylethanolamine
def: "A sn-glycerol 3-phosphate that has formula C5H14NO6P." []
synonym: "Glycerophosphorylethanolamine" RELATED [ChemIDplus:]
synonym: "2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-Glycerol-3-phosphoethanolamine" RELATED [ChemIDplus:]
synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZNWSCPGTDBMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36711
is_a: CHEBI:26706

[Term]
id: CHEBI:16929
name: sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:12842
alt_id: CHEBI:26699
alt_id: CHEBI:10647
def: "A glycerophosphatidylethanolamine that has formula C5H14NO6P." []
synonym: "2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerophosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "sn-glycero-3-Phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C5H14NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZNWSCPGTDBMEW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52330

[Term]
id: CHEBI:15785
name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:11185
alt_id: CHEBI:11236
alt_id: CHEBI:564
alt_id: CHEBI:18958
synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "1-Alkenylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "C7H15NO6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(COC=C[*])COP(O)(=O)OCCN" RELATED SMILES [ChEBI:]
is_a: CHEBI:52330

[Term]
id: CHEBI:7954
name: penbutolol
is_a: CHEBI:23981

[Term]
id: CHEBI:44356
name: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
alt_id: CHEBI:292
alt_id: CHEBI:44353
def: "A Good's buffer substance, pKa = 7.5 at 20 degreeC." []
synonym: "TES buffer" RELATED [ChEBI:]
synonym: "tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid" RELATED [ChemIDplus:]
synonym: "2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "TES" RELATED [KEGG COMPOUND:]
synonym: "N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:]
synonym: "C6H15NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)(CO)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:37793
is_a: CHEBI:39035

[Term]
id: CHEBI:46851
name: N-(2-hydroxyethyl)piperazine
synonym: "N-(2-hydroxyethyl)piperazines" RELATED [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:23981

[Term]
id: CHEBI:2401
name: acetophenazine
def: "A N-(2-hydroxyethyl)piperazine that has formula C23H29N3O2S." []
synonym: "Acetophenazine" EXACT [KEGG COMPOUND:]
synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H29N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:46845
is_a: CHEBI:46851

[Term]
id: CHEBI:2402
name: acetophenazine dimaleate
def: "A phenothiazine that has formula C23H29N3O2S.2C4H4O4." []
synonym: "2-acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:]
synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate" RELATED [ChemIDplus:]
synonym: "Tindal maleate" RELATED [ChemIDplus:]
synonym: "acetophenazine maleate" RELATED [ChemIDplus:]
synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)" RELATED [ChemIDplus:]
synonym: "1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate" RELATED [ChemIDplus:]
synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetophenazine dimaleate" EXACT [ChemIDplus:]
synonym: "C23H29N3O2S.2C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "C31H37N3O10S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUKVZKPNSKJGBK-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093

[Term]
id: CHEBI:8028
name: perphenazine
def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." []
synonym: "Perfenazine" RELATED [ChemIDplus:]
synonym: "perphenazinum" RELATED INN [WHO MedNet:]
synonym: "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Trilafon" RELATED [ChemIDplus:]
synonym: "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:]
synonym: "perfenazina" RELATED INN [WHO MedNet:]
synonym: "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorpiprazine" RELATED [ChemIDplus:]
synonym: "Perphenazine" EXACT [KEGG COMPOUND:]
synonym: "perphenazine" RELATED INN [WHO MedNet:]
synonym: "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Perphenazin" RELATED [ChemIDplus:]
synonym: "perphenazine" RELATED INN [WHO MedNet:]
synonym: "C21H26ClN3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:46845
is_a: CHEBI:46851

[Term]
id: CHEBI:46756
name: HEPES
is_a: CHEBI:46851
is_a: CHEBI:46852

[Term]
id: CHEBI:42334
name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
alt_id: CHEBI:32949
alt_id: CHEBI:42332
def: "A Good's buffer substance, pKa = 7.55 at 20 degreeC." []
synonym: "Hepes" RELATED [ChemIDplus:]
synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" RELATED [ChemIDplus:]
synonym: "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" RELATED [PDBeChem:]
synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46756
relationship: is_conjugate_acid_of CHEBI:46757
is_a: CHEBI:33551

[Term]
id: CHEBI:46755
name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate
def: "A HEPES that has formula C8H18N2O4S." []
synonym: "2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46756
relationship: is_conjugate_acid_of CHEBI:46757

[Term]
id: CHEBI:46757
name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
def: "A HEPES that has formula C8H17N2O4S." []
synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17N2O4S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46756
relationship: is_conjugate_base_of CHEBI:42334
relationship: is_conjugate_base_of CHEBI:46755

[Term]
id: CHEBI:32951
name: HEPPSO
def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O5S." []
synonym: "beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:]
synonym: "N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid" RELATED [ChemIDplus:]
synonym: "2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid" RELATED [ChemIDplus:]
synonym: "C9H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CC1)CC(O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIZQLVPDAOBAFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46851
is_a: CHEBI:46852

[Term]
id: CHEBI:42298
name: HEPPS
alt_id: CHEBI:42291
alt_id: CHEBI:32950
def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O4S." []
synonym: "Hepps" EXACT [ChemIDplus:]
synonym: "4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:]
synonym: "EPPS" RELATED [ChemIDplus:]
synonym: "3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H20N2O4S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CCCS(O)(=O)=O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWXMKDGYPWMGEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46852
is_a: CHEBI:46851

[Term]
id: CHEBI:42016
name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol
is_a: CHEBI:23981
is_a: CHEBI:46910

[Term]
id: CHEBI:45039
name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
is_a: CHEBI:46910
is_a: CHEBI:23981

[Term]
id: CHEBI:44921
name: 2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino\}ethanol
is_a: CHEBI:23981
is_a: CHEBI:46910

[Term]
id: CHEBI:52640
name: N-acylethanolamine
alt_id: CHEBI:52579
alt_id: CHEBI:50870
def: "An ethanolamine substituted at nitrogen by an acyl group." []
synonym: "acylethanolamide" RELATED [ChEBI:]
synonym: "acylethanolamides" RELATED [ChEBI:]
synonym: "N-acylethanolamines" RELATED [ChEBI:]
synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:]
synonym: "OCCNC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23981

[Term]
id: CHEBI:15897
name: N-(long-chain-acyl)ethanolamine
alt_id: CHEBI:21485
alt_id: CHEBI:7099
alt_id: CHEBI:12537
is_a: CHEBI:52640

[Term]
id: CHEBI:34488
name: (Z,Z,Z)-icosa-8,11,14-trienoylethanolamide
def: "A N-(long-chain-acyl)ethanolamine that has formula C22H39NO2." []
synonym: "N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide" RELATED [KEGG COMPOUND:]
synonym: "(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,11,14-Eicosatrienoylethanolamide" RELATED [KEGG COMPOUND:]
synonym: "Homo-gamma-linolenylethanolamide" RELATED [ChemIDplus:]
synonym: "HGLEA" RELATED [ChemIDplus:]
synonym: "Anandamide (20.3,n-6)" RELATED [ChemIDplus:]
synonym: "C22H39NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)NCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULQWKETUACYZLI-QNEBEIHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15897

[Term]
id: CHEBI:61238
name: 2-(piperidin-1-yl)ethanol
def: "A member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group." []
synonym: "2-(1-piperidinyl)ethanol" RELATED [ChemIDplus:]
synonym: "beta-piperidylethanol" RELATED [ChemIDplus:]
synonym: "2-(piperidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-piperidinoethanol" RELATED [ChemIDplus:]
synonym: "1-piperidineethanol" RELATED [ChemIDplus:]
synonym: "N-(hydroxyethyl)piperidine" RELATED [ChemIDplus:]
synonym: "N-(2-hydroxyethyl)piperidine" RELATED [ChemIDplus:]
synonym: "1-(2-hydroxyethyl)piperidine" RELATED [ChemIDplus:]
synonym: "2-Piperidinoethanol" RELATED [ChemIDplus:]
synonym: "C7H15NO" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZTWONRVIPPDKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:50996
is_a: CHEBI:15734
is_a: CHEBI:23981

[Term]
id: CHEBI:16255
name: L-histidinol
alt_id: CHEBI:6241
alt_id: CHEBI:13118
alt_id: CHEBI:21326
def: "An amino alcohol that has formula C6H11N3O." []
synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Histidinol" EXACT [KEGG COMPOUND:]
synonym: "C6H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CO)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQISRDCJNBUVMM-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
relationship: is_conjugate_base_of CHEBI:57699
is_a: CHEBI:22478

[Term]
id: CHEBI:25604
name: nucleotide-(amino alcohol)s
is_a: CHEBI:22478
is_a: CHEBI:36976

[Term]
id: CHEBI:49086
name: CDP-choline(1+)
def: "A nucleotide-(amino alcohol)s that has formula C14H27N4O11P2." []
synonym: "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester" RELATED [ChemIDplus:]
synonym: "C14H27N4O11P2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25604
relationship: is_conjugate_acid_of CHEBI:16436
relationship: is_conjugate_acid_of CHEBI:58779

[Term]
id: CHEBI:35533
name: propanolamine
synonym: "propanolamine" EXACT [ChEBI:]
synonym: "propanolamines" RELATED [ChEBI:]
is_a: CHEBI:22478

[Term]
id: CHEBI:6904
name: metoprolol
def: "A propanolamine that has formula C15H25NO3." []
synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" RELATED [ChEBI:]
synonym: "Metoprolol" EXACT [KEGG DRUG:]
synonym: "(RS)-Metoprolol" RELATED [ChemIDplus:]
synonym: "3-[4-(2-methoxyethyl)phenoxy]-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metoprolol" EXACT [KEGG COMPOUND:]
synonym: "C15H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35533
is_a: CHEBI:25698
is_a: CHEBI:35618
is_a: CHEBI:35681

[Term]
id: CHEBI:238698
name: bevantolol
def: "3-Aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension." []
synonym: "bevantolol" RELATED INN [ChemIDplus:]
synonym: "bevantololum" RELATED INN [ChemIDplus:]
synonym: "1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEMBL:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:]
synonym: "(+-)-bevantolol" RELATED [ChEBI:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35533

[Term]
id: CHEBI:59184
name: (R)-bevantolol
def: "The (R)-enantiomer of bevantolol." []
synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:]
synonym: "bevantolol" RELATED INN [ChemIDplus:]
synonym: "bevantololum" RELATED INN [ChemIDplus:]
synonym: "(R)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:]
synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:]
synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:238698

[Term]
id: CHEBI:59185
name: (S)-bevantolol
def: "The (S)-enantiomer of bevantolol." []
synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:]
synonym: "bevantolol" RELATED INN [ChemIDplus:]
synonym: "bevantololum" RELATED INN [ChemIDplus:]
synonym: "(S)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:]
synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:]
synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:238698

[Term]
id: CHEBI:3082
name: betaxolol
alt_id: CHEBI:101354
def: "3-Aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective  beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure." []
synonym: "betaxolol" RELATED INN [ChemIDplus:]
synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaxololum" RELATED INN [ChemIDplus:]
synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:]
synonym: "1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol" RELATED [ChemIDplus:]
synonym: "C18H29NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35533

[Term]
id: CHEBI:59251
name: (R)-betaxolol
def: "The (R)-enantiomer of betaxolol." []
synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaxolol" RELATED INN [ChemIDplus:]
synonym: "(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:]
synonym: "betaxololum" RELATED INN [ChemIDplus:]
synonym: "C18H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3082

[Term]
id: CHEBI:59254
name: (S)-betaxolol
def: "The (S)-enantiomer of betaxolol." []
synonym: "betaxolol" RELATED INN [ChemIDplus:]
synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaxololum" RELATED INN [ChemIDplus:]
synonym: "(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:]
synonym: "C18H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3082

[Term]
id: CHEBI:6438
name: levobunolol
def: "A propanolamine that has formula C17H25NO3." []
synonym: "Levobunolol" EXACT [KEGG COMPOUND:]
synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChemIDplus:]
synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:35533

[Term]
id: CHEBI:30268
name: dihydrolevobunolol
def: "A propanolamine that has formula C17H27NO3." []
synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-SFVWDYPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35533

[Term]
id: CHEBI:46516
name: (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
is_a: CHEBI:38418
is_a: CHEBI:22478

[Term]
id: CHEBI:39043
name: BES
is_a: CHEBI:22478

[Term]
id: CHEBI:39041
name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid
def: "A Good's buffer substance, pKa = 7.15 at 20 degreeC." []
synonym: "N,N-bis(2-hydroxyethyl)aminoethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "BES" RELATED [ChemIDplus:]
synonym: "2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid" RELATED [ChemIDplus:]
synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)taurine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39043
relationship: is_conjugate_acid_of CHEBI:39046
is_a: CHEBI:37793

[Term]
id: CHEBI:59654
name: prolinols
def: "The class of all compounds which contain a prolinol skeleton." []
is_a: CHEBI:22478
is_a: CHEBI:38260

[Term]
id: CHEBI:59652
name: prolinol
def: "An amino alcohol formed by reduction of the amino acid proline." []
synonym: "pyrrolidin-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrrolidine-2-methanol" RELATED [ChEBI:]
synonym: "2-pyrrolidinemethanol" RELATED [ChemIDplus:]
synonym: "2-hydroxymethylpyrrolidine" RELATED [ChEBI:]
synonym: "(pyrrolidin-2-yl)methanol" RELATED [ChEBI:]
synonym: "C5H11NO" RELATED FORMULA [ChEBI:]
synonym: "OCC1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVVNJUAVDAZWCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59654

[Term]
id: CHEBI:50994
name: primary amino compound
def: "A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group." []
synonym: "primary amino compounds" RELATED [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:6916
name: mexiletine
alt_id: CHEBI:115958
def: "Mexiletine is an aromatic ether, being the 2,6-dimethylphenyl ether of 2-aminopropan-1-ol." []
synonym: "1-(2',6'-dimethylphenoxy)-2-aminopropane" RELATED [NIST Chemistry WebBook:]
synonym: "(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane" RELATED [ChEBI:]
synonym: "(+-)-1-(2,6-dimethylphenoxy)propan-2-amine" RELATED [ChEBI:]
synonym: "mexiletina" RELATED INN [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "mexiletinum" RELATED INN [ChemIDplus:]
synonym: "1-(2,6-dimethylphenoxy)-2-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "Mexiletine" EXACT [KEGG COMPOUND:]
synonym: "mexiletine" RELATED INN [ChemIDplus:]
synonym: "1-methyl-2-(2,6-xylyloxy)ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "C11H17NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)COc1c(C)cccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:50994

[Term]
id: CHEBI:62519
name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
def: "A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1." []
synonym: "aminopentol" RELATED [ChemIDplus:]
synonym: "AP1" RELATED [ChEBI:]
synonym: "HFB1" RELATED [ChEBI:]
synonym: "C22H47NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWWVLQOLROBFTD-GADKELDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37205
is_a: CHEBI:50994
relationship: is_conjugate_base_of CHEBI:62526

[Term]
id: CHEBI:50995
name: secondary amino compound
def: "A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups." []
synonym: "secondary amino compounds" RELATED [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:5000
name: fenfluramine
alt_id: CHEBI:239434
def: "1-Phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension." []
synonym: "(+-)-fenfluramine" RELATED [ChEBI:]
synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(trifluoromethyl)-N-ethyl-alpha-methylphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "fenfluramine" RELATED INN [ChemIDplus:]
synonym: "Fenfluramine" EXACT [KEGG COMPOUND:]
synonym: "2-ethylamino-1-(3-trifluoromethylphenyl)propane" RELATED [ChemIDplus:]
synonym: "1-(m-trifluoromethyl-phenyl)-2-ethylaminopropane" RELATED [ChemIDplus:]
synonym: "fenfluraminum" RELATED INN [ChemIDplus:]
synonym: "N-ethyl-alpha-methyl-3-trifluoromethylphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-ethyl-1-(3-(trifluoromethyl)phenyl)propan-2-amine" RELATED [ChEMBL:]
synonym: "Ethyl-[1-methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-amine" RELATED [ChEMBL:]
synonym: "C12H16F3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNC(C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBGIVFWFUFKIQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50995

[Term]
id: CHEBI:439329
name: (S)-fenfluramine
def: "The S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects." []
synonym: "dexfenfluraminum" RELATED INN [ChemIDplus:]
synonym: "dexfenfluramina" RELATED INN [ChemIDplus:]
synonym: "dexfenfluramine" RELATED INN [ChemIDplus:]
synonym: "(S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" RELATED [ChEBI:]
synonym: "(S)-fenfluramine" EXACT [ChemIDplus:]
synonym: "dextrofenfluramine" RELATED [ChEBI:]
synonym: "d-N-ethyl-alpha-methyl-m-trifluoromethylphenethylamine" RELATED [ChemIDplus:]
synonym: "(+)-fenfluramine" RELATED [ChemIDplus:]
synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16F3N" RELATED FORMULA [ChEBI:]
synonym: "CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBGIVFWFUFKIQN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5000

[Term]
id: CHEBI:521051
name: (R)-fenfluramine
def: "The R-enantiomer of fenfluramine." []
synonym: "(R)-fenfluramine" RELATED INN [ChEBI:]
synonym: "levofenfluraminum" RELATED INN [ChemIDplus:]
synonym: "levofenfluramina" RELATED INN [ChemIDplus:]
synonym: "(2R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "levofenfluramine" RELATED INN [ChemIDplus:]
synonym: "(-)-fenfluramine" RELATED [ChEBI:]
synonym: "(R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine" RELATED [ChEBI:]
synonym: "C12H16F3N" RELATED FORMULA [ChEBI:]
synonym: "CCN[C@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBGIVFWFUFKIQN-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5000

[Term]
id: CHEBI:149226
name: fenoterol
def: "5-(1-Hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction." []
synonym: "phenoterol" RELATED [DrugBank:]
synonym: "5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol" RELATED [ChEMBL:]
synonym: "fenoterolum" RELATED INN [ChemIDplus:]
synonym: "1-(p-hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane" RELATED [ChemIDplus:]
synonym: "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane" RELATED [ChemIDplus:]
synonym: "fenoterol" RELATED INN [ChemIDplus:]
synonym: "3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "C17H21NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSLYOANBFKQKPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50995
is_a: CHEBI:35681
is_a: CHEBI:33853

[Term]
id: CHEBI:60917
name: (2R,3S,2'R)-nadolol
def: "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." []
synonym: "(2R,3S)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWPOSFSPZNDTMJ-YUELXQCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
is_a: CHEBI:50995
is_a: CHEBI:35618

[Term]
id: CHEBI:7444
name: nadolol
def: "Nadolol is a diastereoisomeric mixture consisting of equimolar amounts of the four possible 2,3-cis-isomers of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol." []
synonym: "2,3-cis-1,2,3,4-tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol" RELATED [ChemIDplus:]
synonym: "1-(tert-butylamino)-3-[(5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy]-2-propanol" RELATED [ChEBI:]
synonym: "rac-(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Solgol" RELATED BRAND_NAME [ChEBI:]
synonym: "Corgard" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "nadolol" RELATED INN [ChemIDplus:]
is_a: CHEBI:60915

[Term]
id: CHEBI:60918
name: (2S,3R,2'S)-nadolol
def: "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." []
synonym: "(2S,3R)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "SQ 12150" RELATED [ChemIDplus:]
synonym: "C17H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWPOSFSPZNDTMJ-AEGPPILISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
is_a: CHEBI:50995
is_a: CHEBI:35618

[Term]
id: CHEBI:60920
name: (2S,3R,2'R)-nadolol
def: "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." []
synonym: "(2S,3R)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWPOSFSPZNDTMJ-VHDGCEQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
is_a: CHEBI:50995
is_a: CHEBI:35618

[Term]
id: CHEBI:60922
name: (2R,3S,2'S)-nadolol
def: "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol." []
synonym: "(2R,3S)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWPOSFSPZNDTMJ-CFVMTHIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
is_a: CHEBI:50995
is_a: CHEBI:35618

[Term]
id: CHEBI:48390
name: cinacalcet
def: "A secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group." []
synonym: "CNC" RELATED [Patent:]
synonym: "N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine" RELATED [ChemIDplus:]
synonym: "Mimpara" RELATED BRAND_NAME [DrugBank:]
synonym: "cinacalcet" RELATED INN [ChemIDplus:]
synonym: "(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine" RELATED [Patent:]
synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H22F3N" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDHAWDNDOKGFTD-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:37143
is_a: CHEBI:50995

[Term]
id: CHEBI:9775
name: tubulosine
def: "A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position." []
synonym: "Tubulosine" EXACT [KEGG COMPOUND:]
synonym: "10,11-dimethoxytubulosan-8'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccc(O)cc32)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRVWIILYWSBUMC-PRUVNFMMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36379
is_a: CHEBI:24921
is_a: CHEBI:50995
is_a: CHEBI:50996
is_a: CHEBI:60834

[Term]
id: CHEBI:9036
name: sarpagine
def: "An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17." []
synonym: "raupin" RELATED [ChemIDplus:]
synonym: "10,17-sarpagandiol" RELATED [ChemIDplus:]
synonym: "Sarpagine" EXACT [KEGG COMPOUND:]
synonym: "sarpagan-10,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sarpagine" EXACT [UniProt:]
synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTVQHYQGTTVKDE-CCUKBNNFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36312
is_a: CHEBI:38958
is_a: CHEBI:50996
is_a: CHEBI:50995
is_a: CHEBI:33853
is_a: CHEBI:15734

[Term]
id: CHEBI:7621
name: norajmaline
def: "An organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety." []
synonym: "norajmaline" EXACT [UniProt:]
synonym: "Norajmaline" EXACT [KEGG COMPOUND:]
synonym: "22-norajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIOAYNMZFIHQNS-DEKAJGEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:50995
is_a: CHEBI:35681
is_a: CHEBI:38958
is_a: CHEBI:35990
is_a: CHEBI:38101

[Term]
id: CHEBI:50996
name: tertiary amino compound
def: "A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups." []
synonym: "tertiary amino compounds" RELATED [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:39048
name: ADA
is_a: CHEBI:50996

[Term]
id: CHEBI:39049
name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-)
def: "A ADA that has formula C6H9N2O5." []
synonym: "hydrogen 2,2'-[(2-amino-2-oxoethyl)imino]diacetate" RELATED [IUPAC:]
synonym: "[(2-amino-2-oxoethyl)(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39048
relationship: is_conjugate_base_of CHEBI:43960
relationship: is_conjugate_acid_of CHEBI:39050

[Term]
id: CHEBI:39050
name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-)
def: "A ADA that has formula C6H8N2O5." []
synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39048
relationship: is_conjugate_base_of CHEBI:39049
relationship: is_conjugate_acid_of CHEBI:39051

[Term]
id: CHEBI:39051
name: 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-)
def: "A ADA that has formula C6H7N2O5." []
synonym: "2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N2O5" RELATED FORMULA [ChEBI:]
synonym: "[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPSCJHDCRNNKMJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39048
relationship: is_conjugate_base_of CHEBI:39050

[Term]
id: CHEBI:3112
name: biperiden
alt_id: CHEBI:251063
def: "N-Propylpiperidine in which the methyl hydrogens are substituted by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is  used in the treatment of all forms of Parkinson's disease." []
synonym: "biperidene" RELATED INN [ChemIDplus:]
synonym: "biperideno" RELATED INN [ChemIDplus:]
synonym: "biperidenum" RELATED INN [ChemIDplus:]
synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-5-norbornen-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:]
synonym: "biperiden" RELATED INN [ChemIDplus:]
synonym: "alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:]
synonym: "1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol" RELATED [ChEMBL:]
synonym: "C21H29NO" RELATED FORMULA [ChEBI:]
synonym: "OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:50996
is_a: CHEBI:26878

[Term]
id: CHEBI:3048
name: benzatropine
alt_id: CHEBI:661238
def: "Tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." []
synonym: "3alpha-(diphenylmethoxy)tropane" RELATED [ChEBI:]
synonym: "tropine benzohydryl ether" RELATED [NIST Chemistry WebBook:]
synonym: "benzatropinum" RELATED INN [ChemIDplus:]
synonym: "3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [ChEBI:]
synonym: "3endo-benzhydryloxytropane" RELATED [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzatropina" RELATED INN [ChemIDplus:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:]
synonym: "benzatropine" RELATED INN [KEGG DRUG:]
synonym: "Benztropine" RELATED [KEGG COMPOUND:]
synonym: "benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether" RELATED [NIST Chemistry WebBook:]
synonym: "C21H25NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996

[Term]
id: CHEBI:3049
name: benzatropine mesylate
def: "The methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." []
synonym: "benzatropine methanesulfonate" RELATED [ChemIDplus:]
synonym: "3-diphenylmethoxytropane mesylate" RELATED [ChemIDplus:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate" RELATED [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benztropine methanesulfonate" RELATED [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate" RELATED [IUPAC:]
synonym: "3alpha-(diphenylmethoxy)tropane methanesulfonate" RELATED [ChEBI:]
synonym: "tropine benzohydryl ether methanesulphonate" RELATED [ChEBI:]
synonym: "benztropine mesylate" RELATED [KEGG DRUG:]
synonym: "3endo-benzhydryloxytropane mesylate" RELATED [ChEBI:]
synonym: "3alpha-(diphenylmethoxy)tropane mesylate" RELATED [ChEBI:]
synonym: "tropine benzohydryl ether mesylate" RELATED [ChEBI:]
synonym: "benztropine mesilate" RELATED [KEGG DRUG:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate" RELATED [ChEBI:]
synonym: "3-diphenylmethoxytropane methanesulfonate" RELATED [ChemIDplus:]
synonym: "3endo-benzhydryloxytropane methanesulphonate" RELATED [ChEBI:]
synonym: "C22H29NO4S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPFJLLXFNPCTDW-BWSPSPBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:3398
name: carbinoxamine
alt_id: CHEBI:166273
def: "2-(4-Chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease." []
synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:]
synonym: "Carbinoxamine" EXACT [KEGG COMPOUND:]
synonym: "(+-)-carbinoxamine" RELATED [ChemIDplus:]
synonym: "carbinoxaminum" RELATED INN [ChemIDplus:]
synonym: "carbinoxamine" RELATED INN [ChemIDplus:]
synonym: "carbinoxamina" RELATED INN [ChemIDplus:]
synonym: "paracarbinoxamine" RELATED [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbinoxamine base" RELATED [NIST Chemistry WebBook:]
synonym: "{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine" RELATED [ChEMBL:]
synonym: "C16H19ClN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:36683
is_a: CHEBI:50996

[Term]
id: CHEBI:59328
name: (R)-carbinoxamine
def: "The (R)- (inactive) enantiomer of carbinoxamine." []
synonym: "2-[(R)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbinoxaminum" RELATED INN [ChemIDplus:]
synonym: "carbinoxamine" RELATED INN [ChemIDplus:]
synonym: "(+)-carbinoxamine" RELATED [ChEBI:]
synonym: "carbinoxamina" RELATED INN [ChemIDplus:]
synonym: "(R)-(+)-carbinoxamine" RELATED [ChEBI:]
synonym: "(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChEBI:]
synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3398

[Term]
id: CHEBI:59329
name: (S)-carbinoxamine
def: "The(S)- (active) enantiomer of carbinoxamine." []
synonym: "levocarbinoxamine" RELATED [ChEBI:]
synonym: "rotoxaminum" RELATED [ChemIDplus:]
synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:]
synonym: "(S)-(-)-carbinoxamine" RELATED [ChEBI:]
synonym: "rotoxamine" RELATED INN [KEGG DRUG:]
synonym: "(-)-carbinoxamine" RELATED [ChEBI:]
synonym: "rotoxamina" RELATED [ChemIDplus:]
synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3398

[Term]
id: CHEBI:313639
name: profenamine
def: "Phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease." []
synonym: "profenaminum" RELATED INN [ChemIDplus:]
synonym: "10-[2-(diethylamino)-1-propyl]phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "10-[2-(diethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "ethopropazine" RELATED [ChemIDplus:]
synonym: "2-diethylamino-1-propyl-N-dibenzoparathiazine" RELATED [ChemIDplus:]
synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "10-(2-diethylaminopropyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "10-[2-(diethylamino)-2-methylethyl]phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "profenamina" RELATED INN [ChemIDplus:]
synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "profenamine" RELATED INN [ChemIDplus:]
synonym: "C19H24N2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOZDBSBBXSXLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:50996

[Term]
id: CHEBI:60348
name: (R)-profenamine
def: "The (R)-enantiomer of profenamine." []
synonym: "profenaminum" RELATED INN [ChEBI:]
synonym: "(R)-ethopropazine" RELATED [ChEBI:]
synonym: "profenamina" RELATED INN [ChEBI:]
synonym: "(2R)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "profenamine" RELATED INN [ChEBI:]
synonym: "(alphaR)-N,N-diethyl-alpha-methyl-10H-phenothiazine" RELATED [ChEBI:]
synonym: "C19H24N2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOZDBSBBXSXLB-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:313639

[Term]
id: CHEBI:60349
name: (S)-profenamine
def: "The (S)-enantiomer of profenamine." []
synonym: "(S)-ethopropazine" RELATED [ChEBI:]
synonym: "profenaminum" RELATED INN [ChEBI:]
synonym: "(2S)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "profenamina" RELATED INN [ChEBI:]
synonym: "profenamine" RELATED INN [ChEBI:]
synonym: "(alphaS)-N,N-diethyl-alpha-methyl-10H-phenothiazine" RELATED [ChEBI:]
synonym: "C19H24N2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOZDBSBBXSXLB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:313639

[Term]
id: CHEBI:9242
name: spiroxamine
alt_id: CHEBI:546779
def: "The spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes." []
synonym: "8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine" RELATED [ChEBI:]
synonym: "Impulse" RELATED BRAND_NAME [ChEBI:]
synonym: "Prosper" RELATED BRAND_NAME [ChEBI:]
synonym: "Spiroxamine" EXACT [KEGG COMPOUND:]
synonym: "N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "KWG4168" RELATED [KEGG COMPOUND:]
synonym: "(8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine" RELATED [ChEMBL:]
synonym: "C18H35NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUYXTUJWRLOUCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39430
is_a: CHEBI:50996
is_a: CHEBI:59779

[Term]
id: CHEBI:7789
name: orphenadrine
alt_id: CHEBI:177779
def: "A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol." []
synonym: "orfenadrina" RELATED INN [ChemIDplus:]
synonym: "Orphenadrine" EXACT [KEGG COMPOUND:]
synonym: "phenyl-o-tolylmethyl dimethyaminoethyl ether" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(phenyl-o-tolylmethoxy)ethyldimethylamine" RELATED [ChemIDplus:]
synonym: "o-methyldiphenhydramine" RELATED [ChemIDplus:]
synonym: "orphenadrinum" RELATED INN [ChemIDplus:]
synonym: "o-monomethyldiphenhydramine" RELATED [ChemIDplus:]
synonym: "beta-dimethylaminoethyl 2-methylbenzhydryl ether" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "orphenadrine" RELATED INN [ChemIDplus:]
synonym: "N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine" RELATED [ChemIDplus:]
synonym: "2-methyldiphenhydramine" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine" RELATED [ChEMBL:]
synonym: "ORPHENADRINE" EXACT [ChEMBL:]
synonym: "Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine" RELATED [ChEMBL:]
synonym: "C18H23NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50996
is_a: CHEBI:25698

[Term]
id: CHEBI:9947
name: veracevine
def: "A cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions." []
synonym: "4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:]
synonym: "4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-" RELATED [KEGG COMPOUND:]
synonym: "Protocevine" RELATED [ChemIDplus:]
synonym: "Veracevin" RELATED [ChemIDplus:]
synonym: "Protocevin" RELATED [ChemIDplus:]
synonym: "Veracevine" EXACT [KEGG COMPOUND:]
synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZHXYVMEVBEFAL-XXFAKQOHSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35651
is_a: CHEBI:59780
is_a: CHEBI:22315
is_a: CHEBI:62610
is_a: CHEBI:50996
is_a: CHEBI:26878
is_a: CHEBI:35681

[Term]
id: CHEBI:16060
name: 10-deoxysarpagine
alt_id: CHEBI:11301
alt_id: CHEBI:696
def: "An indole alkaloid that is sarpagan bearing a hydroxy group at position 17." []
synonym: "sarpagan-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-deoxysarpagine" EXACT [UniProt:]
synonym: "Sarpagan-17-ol" RELATED [KEGG COMPOUND:]
synonym: "10-Deoxysarpagine" EXACT [KEGG COMPOUND:]
synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXTDUGOBAOLMED-HDFJDURCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
is_a: CHEBI:15734
is_a: CHEBI:50996

[Term]
id: CHEBI:7853
name: oxyacanthine
def: "A macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position." []
synonym: "Oxyacanthine" EXACT [KEGG COMPOUND:]
synonym: "6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxycanthine" RELATED [ChemIDplus:]
synonym: "vinetine" RELATED [ChEBI:]
synonym: "C37H40N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGNHIFJNOKGSKI-WDYNHAJCSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36323
is_a: CHEBI:51026
is_a: CHEBI:24922
is_a: CHEBI:50996
is_a: CHEBI:33853
is_a: CHEBI:22750

[Term]
id: CHEBI:7849
name: oxolucidine B
def: "An organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group." []
synonym: "Oxolucidine B" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aS,5R,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-4a-hydroxy-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:]
synonym: "Serratanine B" RELATED [KEGG COMPOUND:]
synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRIZONDFXOOWTA-MREYPERPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26878
is_a: CHEBI:50996
is_a: CHEBI:47009

[Term]
id: CHEBI:6556
name: lucidine B
def: "A decahydroquinoline alkaloid that has formula C30H49N3O." []
synonym: "Serratanine" RELATED [KEGG COMPOUND:]
synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aR,5S,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:]
synonym: "Serratanine A" RELATED [ChemIDplus:]
synonym: "Lucidine B" EXACT [KEGG COMPOUND:]
synonym: "(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H49N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGALAVFQYJOLRQ-XLMCSZFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47009
is_a: CHEBI:38101
is_a: CHEBI:50996

[Term]
id: CHEBI:6113
name: karakoline
def: "An organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively." []
synonym: "Karacoline" RELATED [ChemIDplus:]
synonym: "Karakoline" EXACT [KEGG COMPOUND:]
synonym: "Carmichaeline" RELATED [ChemIDplus:]
synonym: "Carmicheline" RELATED [ChemIDplus:]
synonym: "Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H35NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKQZUYOVMYOFIT-VHNBHZRZSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:50996
is_a: CHEBI:26878
is_a: CHEBI:35681
is_a: CHEBI:22315
is_a: CHEBI:38101
is_a: CHEBI:35990

[Term]
id: CHEBI:5568
name: guattegaumerine
def: "An aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another." []
synonym: "Dauriciline" RELATED [ChemIDplus:]
synonym: "(-)-N,N-dimethyllindoldhamine" RELATED [ChEBI:]
synonym: "7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-" RELATED [ChemIDplus:]
synonym: "7,7'-Demethyldauricine" RELATED [ChemIDplus:]
synonym: "Guattegaumerine" EXACT [KEGG COMPOUND:]
synonym: "(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDABVSXGAMFQQH-LOYHVIPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:50996
is_a: CHEBI:22750
is_a: CHEBI:35618

[Term]
id: CHEBI:17104
name: 6-hydroxyprotopine
alt_id: CHEBI:12220
alt_id: CHEBI:20732
alt_id: CHEBI:2201
def: "A dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position." []
synonym: "6-hydroxy-7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-hydroxy-7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:]
synonym: "10-hydroxyprotopine" RELATED [IUBMB:]
synonym: "6-Hydroxyprotopine" EXACT [KEGG COMPOUND:]
synonym: "C20H19NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRZCXUNTBXMAPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38608
is_a: CHEBI:50996

[Term]
id: CHEBI:50154
name: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane
def: "A nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group." []
synonym: "DETA NONOate" RELATED [ChemIDplus:]
synonym: "NOC-18" RELATED [ChemIDplus:]
synonym: "diethylenetriamine NONOate" RELATED [ChEBI:]
synonym: "1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(hydroxynitrosohydrazino)bis-ethanamine" RELATED [ChemIDplus:]
synonym: "NCCN(CCN)N(O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMRRJTFDJAVRMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:50155
is_a: CHEBI:50996
is_a: CHEBI:35800

[Term]
id: CHEBI:60971
name: aminophospholipid
def: "A phospholipid that contains one or more amino groups." []
synonym: "aminophospholipids" RELATED [ChEBI:]
is_a: CHEBI:16247
is_a: CHEBI:50047

[Term]
id: CHEBI:38751
name: triamine
synonym: "triamines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50047

[Term]
id: CHEBI:38752
name: benzenetriamine
synonym: "benzenetriamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triaminobenzene" RELATED [ChEBI:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38751

[Term]
id: CHEBI:29148
name: benzene-1,2,4-triamine
def: "A benzenetriamine that has formula C6H9N3." []
synonym: "1,2,4-triaminobenzene" RELATED [ChemIDplus:]
synonym: "benzene-1,2,4-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,4-benzenetriamine" RELATED [ChemIDplus:]
synonym: "1,3,4-triaminobenzene" RELATED [ChemIDplus:]
synonym: "benzene-1,2,4-triyltriamine" RELATED [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(N)c(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSYBAZQQYCNZJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38752

[Term]
id: CHEBI:38753
name: benzene-1,2,3-triamine
def: "A benzenetriamine that has formula C6H9N3." []
synonym: "benzene-1,2,3-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-benzenetriamine" RELATED [ChemIDplus:]
synonym: "1,2,3-triaminobenzene" RELATED [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(N)c1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUOKPLVTMFHRJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38752

[Term]
id: CHEBI:38754
name: benzene-1,3,5-triamine
def: "A benzenetriamine that has formula C6H9N3." []
synonym: "1,3,5-benzenetriamine" RELATED [ChemIDplus:]
synonym: "benzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-triaminobenzene" RELATED [ChemIDplus:]
synonym: "1,3,5-triaminobenzene" RELATED [ChemIDplus:]
synonym: "sym-triaminobenzene" RELATED [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(N)cc(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPHKINMPYFJSCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38752

[Term]
id: CHEBI:40951
name: 4,4'-(aminomethylene)bis(N,N-dimethylaniline)
alt_id: CHEBI:38882
alt_id: CHEBI:40948
def: "A triamine that has formula C17H23N3." []
synonym: "4,4'-(aminomethylene)bis(N,N-dimethylaniline)" EXACT [ChEBI:]
synonym: "C17H23N3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)C(N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTJPINAQYDQHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38751
relationship: has_parent_hydride CHEBI:38884

[Term]
id: CHEBI:37793
name: amino sulfonic acid
def: "An organosulfonic acid containing one or more amino groups." []
synonym: "aminosulfonic acids" RELATED [ChEBI:]
synonym: "aminosulfonic acid" RELATED [ChEBI:]
synonym: "amino sulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:50047

[Term]
id: CHEBI:15891
name: taurine
alt_id: CHEBI:9406
alt_id: CHEBI:26852
alt_id: CHEBI:45877
alt_id: CHEBI:15195
def: "An amino sulfonic acid that has formula C2H7NO3S." []
synonym: "2-aminoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aminoethylsulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "2-aminoethyl sulfonate" RELATED [IUBMB:]
synonym: "Aminoethylsulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoethanesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "Taurine" EXACT [KEGG COMPOUND:]
synonym: "C2H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37793

[Term]
id: CHEBI:23219
name: bile acid taurine conjugate
def: "Amide of a bile acid with taurine." []
synonym: "bile acid taurine conjugates" RELATED [ChEBI:]
is_a: CHEBI:36249

[Term]
id: CHEBI:36257
name: taurocholate
def: "A bile acid taurine conjugate that has formula C26H44NO7S." []
synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBWWGRHZICKQGZ-HZAMXZRMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:28865

[Term]
id: CHEBI:17179
name: taurolithocholate
alt_id: CHEBI:15199
alt_id: CHEBI:26857
def: "A bile acid taurine conjugate that has formula C26H44NO5S." []
synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44NO5S" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYUNVOYXHFVKC-GBURMNQMSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:36259

[Term]
id: CHEBI:36261
name: taurodeoxycholate
def: "A bile acid taurine conjugate that has formula C26H44NO6S." []
synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:9410

[Term]
id: CHEBI:26861
name: tauryl group
synonym: "tauryl" RELATED [ChEBI:]
synonym: "(2-aminoethyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33557
name: aminobenzenesulfonic acid
synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminobenzenesulfonic acids" RELATED [ChEBI:]
synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37793
is_a: CHEBI:33555

[Term]
id: CHEBI:1015
name: 2-aminobenzenesulfonic acid
def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." []
synonym: "aniline-o-sulphonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "1-aminobenzene-2-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Orthanilic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "aniline-o-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-sulfanilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "o-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-sulfanilic acid" RELATED [ChemIDplus:]
synonym: "2-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33557
relationship: is_conjugate_acid_of CHEBI:15942

[Term]
id: CHEBI:27764
name: 3-aminobenzenesulfonic acid
alt_id: CHEBI:1452
def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." []
synonym: "1-aminobenzene-3-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "3-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-anilinesulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "aniline-m-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "m-sulfanilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Metanilic acid" RELATED [KEGG COMPOUND:]
synonym: "3-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "m-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(c1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAJAQTYSTDTMCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33557
relationship: is_conjugate_acid_of CHEBI:19963

[Term]
id: CHEBI:27500
name: 4-aminobenzenesulfonic acid
alt_id: CHEBI:1782
def: "Aniline sulfonated at the para-position." []
synonym: "sulphanilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "aniline-p-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfanilsaeure" RELATED [ChEBI:]
synonym: "aniline-p-sulphonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-aminophenylsulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Sulfanilic acid" RELATED [KEGG COMPOUND:]
synonym: "p-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33557
relationship: is_conjugate_acid_of CHEBI:20313

[Term]
id: CHEBI:39166
name: tetraamine
synonym: "tetraamines" RELATED [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:30631
name: tris(2-aminoethyl)amine
def: "A tetraamine that has formula C6H18N4." []
synonym: "tren" RELATED [IUPAC:]
synonym: "N,N-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',2''-triaminotriethylamine" RELATED [IUPAC:]
synonym: "tris(2-aminoethyl)amine" EXACT [IUPAC:]
synonym: "N,N-bis(2-aminoethyl)-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H18N4" RELATED FORMULA [ChEBI:]
synonym: "NCCN(CCN)CCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBYLVOKEDDQJDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39166

[Term]
id: CHEBI:51950
name: N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren
def: "A triamide that has formula C26H36N4O7." []
synonym: "N,N'-({[2-(hexanoylamino)ethyl]imino}diethane-2,1-diyl)bis(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H36N4O7" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H36N4O7/c1-2-3-4-11-22(33)27-12-15-30(16-13-28-25(36)18-7-5-9-20(31)23(18)34)17-14-29-26(37)19-8-6-10-21(32)24(19)35/h5-10,31-32,34-35H,2-4,11-17H2,1H3,(H,27,33)(H,28,36)(H,29,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QORASAFRNIETBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51954

[Term]
id: CHEBI:45412
name: 2-\{[(R)-\{[4-(aminomethyl)phenyl]amino\}\{[(1R)-1-phenylethyl]amino\}methyl]amino\}ethane-1,1-diol
def: "An optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon." []
synonym: "2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol" RELATED [ChEBI:]
synonym: "C18H26N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPSXGZAUAOMRNU-FZKQIMNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39166

[Term]
id: CHEBI:30228
name: azanetriyl group
synonym: "nitrilo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-N<" RELATED [IUPAC:]
synonym: "azanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52899

[Term]
id: CHEBI:15571
name: hydrazine
alt_id: CHEBI:14413
alt_id: CHEBI:24630
alt_id: CHEBI:5777
alt_id: CHEBI:10842
def: "An azane that has formula H4N2." []
synonym: "H2NNH2" RELATED [IUPAC:]
synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrazin" RELATED [ChEBI:]
synonym: "diamine" RELATED [ChemIDplus:]
synonym: "nitrogen hydride" RELATED [ChemIDplus:]
synonym: "diazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2H4" RELATED [IUPAC:]
synonym: "Hydrazine" EXACT [KEGG COMPOUND:]
synonym: "H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4N2/c1-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35107
relationship: is_conjugate_acid_of CHEBI:30095
relationship: is_conjugate_base_of CHEBI:35324
is_a: CHEBI:24631

[Term]
id: CHEBI:30092
name: hydrazino group
synonym: "-NHNH2" RELATED [IUPAC:]
synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazino" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30097
name: hydrazinylidene group
synonym: "diazanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NNH2" RELATED [IUPAC:]
synonym: "hydrazinylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30098
name: hydrazine-1,2-diyl group
synonym: "diazane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-HNNH-" RELATED [IUPAC:]
synonym: "hydrazine-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30107
name: hydrazinediylidene group
synonym: "diazane-1,2-diylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NN=" RELATED [IUPAC:]
synonym: "hydrazinediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30094
name: diazenium
def: "A nitrogen hydride that has formula H3N2." []
synonym: "N2H3+" RELATED [NIST Chemistry WebBook:]
synonym: "diazenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N=NH(+)" RELATED [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "N=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2/c1-2/h1-2H/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:30104
name: diazanetriide
def: "A nitrogen hydride that has formula HN2." []
synonym: "diazanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NNH(3-)" RELATED [IUPAC:]
synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "[H][N-][N--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN2/c1-2/h1H/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKUIGRIXKYUMMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:30101
relationship: is_conjugate_base_of CHEBI:30100
relationship: is_conjugate_acid_of CHEBI:29278

[Term]
id: CHEBI:30095
name: hydrazinide
def: "A nitrogen hydride that has formula H3N2." []
synonym: "diazanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NNH(-)" RELATED [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "N[NH-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N2/c1-2/h1H,2H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPXMKIXDFWLRAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:15571
relationship: is_conjugate_acid_of CHEBI:30100
relationship: is_conjugate_acid_of CHEBI:30101

[Term]
id: CHEBI:30101
name: hydrazine-1,1-diide
def: "A nitrogen hydride that has formula H2N2." []
synonym: "[NNH2](2-)" RELATED [ChEBI:]
synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NN(2-)" RELATED [IUPAC:]
synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[N--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2/c1-2/h1H2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWVSCDAZIIBQAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:30095
relationship: is_conjugate_acid_of CHEBI:30104

[Term]
id: CHEBI:30093
name: hydrazinyl
def: "A nitrogen hydride that has formula H3N2." []
synonym: "trihydridodinitrogen(N--N)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "H2NNH(.)" RELATED [IUPAC:]
synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N]N([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N2/c1-2/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LURQBQNWDYASPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29449
name: hydrogen azide
def: "A nitrogen hydride that has formula HN3." []
synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3H" RELATED [IUPAC:]
synonym: "triazoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydrazoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogen azide" EXACT [IUPAC:]
synonym: "[NNNH]" RELATED [IUPAC:]
synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN3" RELATED FORMULA [ChEBI:]
synonym: "N=[N+]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN3/c1-3-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUINSXZKUKVTMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:40910

[Term]
id: CHEBI:30103
name: diazenide
def: "A nitrogen hydride that has formula HN2." []
synonym: "N=NH(-)" RELATED [IUPAC:]
synonym: "diazenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "N=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HN2/c1-2/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSCXGOPPNHTWEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:30096
relationship: is_conjugate_acid_of CHEBI:29277

[Term]
id: CHEBI:30102
name: diazynium
def: "A nitrogen hydride that has formula HN2." []
synonym: "HN2+" RELATED [NIST Chemistry WebBook:]
synonym: "N#NH(+)" RELATED [IUPAC:]
synonym: "diazynium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:30099
relationship: is_conjugate_acid_of CHEBI:17997

[Term]
id: CHEBI:30108
name: diazyn-1-ium-1-yl group
synonym: "-N(+)#N" RELATED [IUPAC:]
synonym: "diazyn-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:35324
name: hydrazinium(1+)
def: "A nitrogen hydride that has formula H5N2." []
synonym: "hydrazinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NNH3(+)" RELATED [IUPAC:]
synonym: "N2H5(+)" RELATED [IUPAC:]
synonym: "H5N2" RELATED FORMULA [ChEBI:]
synonym: "N[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4N2/c1-2/h1-2H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:15571
relationship: is_conjugate_base_of CHEBI:35325

[Term]
id: CHEBI:35325
name: hydrazinium(2+)
def: "A nitrogen hydride that has formula H6N2." []
synonym: "H3NNH3(2+)" RELATED [IUPAC:]
synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6N2/c1-2/h1-2H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIDREYHESYMPRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:35324

[Term]
id: CHEBI:35468
name: triazene
def: "A nitrogen hydride that has formula H3N3." []
synonym: "triaz-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "triazene" EXACT [NIST Chemistry WebBook:]
synonym: "1-triazene" RELATED [ChemIDplus:]
synonym: "H3N3" RELATED FORMULA [ChemIDplus:]
synonym: "NN=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N3/c1-3-2/h(H3,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYNNSCRYTDRFCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:50155
name: triazane
def: "A nitrogen hydride that has formula H5N3." []
synonym: "triazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5N3" RELATED FORMULA [ChEBI:]
synonym: "NNN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5N3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYHOFAHZHOBVGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:29345
name: hydridonitrogen(2+)
def: "A nitrogen hydride that has formula HN." []
synonym: "azanebis(ylium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH(2+)" RELATED [IUPAC:]
synonym: "hydridonitrogen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N++][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N/h1H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTZKUSRIOAPSIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:35879
name: phosphorus hydride
synonym: "phosphorus hydrides" RELATED [ChEBI:]
is_a: CHEBI:26082
is_a: CHEBI:35881

[Term]
id: CHEBI:35878
name: phosphanes
def: "The saturated hydrides of tervalent phosphorus having the general formula PnHn+2." []
synonym: "phosphanes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35879

[Term]
id: CHEBI:30278
name: phosphane
def: "The simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached." []
synonym: "fosfano" RELATED [IUPAC:]
synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "fosfina" RELATED [IUPAC:]
synonym: "phosphine" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3" RELATED [IUPAC:]
synonym: "[PH3]" RELATED [IUPAC:]
synonym: "Phosphorwasserstoff" RELATED [NIST Chemistry WebBook:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3P/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35878
is_a: CHEBI:35883
relationship: is_conjugate_base_of CHEBI:30282
relationship: is_conjugate_acid_of CHEBI:29938
is_a: CHEBI:37176

[Term]
id: CHEBI:30206
name: phosphanetriyl group
synonym: ">P-" RELATED [IUPAC:]
synonym: "phosphanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29944
name: phosphanediyl group
synonym: "phosphanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">PH" RELATED [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29936
name: phosphanyl group
synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PH2" RELATED [ChEBI:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29945
name: phosphanylidene group
synonym: "=PH" RELATED [IUPAC:]
synonym: "phosphanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:63258
name: phosphine derivative
is_a: CHEBI:26082
relationship: has_parent_hydride CHEBI:30278

[Term]
id: CHEBI:35893
name: triphosphane
def: "A phosphane that has formula H5P3." []
synonym: "triphosphine" RELATED [NIST Chemistry WebBook:]
synonym: "triphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5P3" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])P([H])P([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5P3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITHPEWAHFNDNIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35878

[Term]
id: CHEBI:51650
name: diphosphanes
def: "Compounds containing two phosphane groups linked directly by a P-P bond or via a hydrocarbon bridge." []
synonym: "diphosphines" RELATED [ChEBI:]
is_a: CHEBI:35878

[Term]
id: CHEBI:35880
name: diphosphane
def: "The simplest of the diphosphanes, consisting of two covelently linked phosphorus atoms each carrying two hydrogens." []
synonym: "diphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2H4" RELATED [IUPAC:]
synonym: "biphosphine" RELATED [ChEBI:]
synonym: "diphosphine" RELATED [NIST Chemistry WebBook:]
synonym: "H4P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])P([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4P2/c1-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VURFVHCLMJOLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51650

[Term]
id: CHEBI:30669
name: 1,2-bis(diphenylphosphino)ethane
def: "A diphosphane that has formula C26H24P2." []
synonym: "1,2-bis(diphenylphosphino)-ethane" RELATED [NIST Chemistry WebBook:]
synonym: "ethane-1,2-diylbis(diphenylphosphane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphos" RELATED [NIST Chemistry WebBook:]
synonym: "bis(diphenylphosphine)ethane" RELATED [ChemIDplus:]
synonym: "dppe" RELATED [IUPAC:]
synonym: "1,2-bis(diphenylphosphino)ethane" EXACT [IUPAC:]
synonym: "C26H24P2" RELATED FORMULA [ChEBI:]
synonym: "C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFMZQPDHXULLKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35886
is_a: CHEBI:51650

[Term]
id: CHEBI:30285
name: phosphorane
def: "A phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class." []
synonym: "lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH5" RELATED [IUPAC:]
synonym: "phosphorane" EXACT [IUPAC:]
synonym: "H5P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5P/h1H5" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBQCHPIMZGQLAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35892
is_a: CHEBI:35879
is_a: CHEBI:37176

[Term]
id: CHEBI:30284
name: lambda(5)-phosphanyl group
synonym: "lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PH4" RELATED [IUPAC:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30282
name: phosphonium
def: "An onium cation that has formula H4P." []
synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH4(+)" RELATED [IUPAC:]
synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH4](+)" RELATED [ChEBI:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3P/h1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879
relationship: is_conjugate_acid_of CHEBI:30278
is_a: CHEBI:50313

[Term]
id: CHEBI:30279
name: phosphaniumyl group
synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PH3(+)" RELATED [IUPAC:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30204
name: tetrafluorophosphonium
def: "A phosphorus halide that has formula F4P." []
synonym: "tetrafluoridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF4+" RELATED [NIST Chemistry WebBook:]
synonym: "PF4(+)" RELATED [IUPAC:]
synonym: "tetrafluorophosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PF4](+)" RELATED [MolBase:]
synonym: "F4P" RELATED FORMULA [ChEBI:]
synonym: "F[P+](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4P/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHEJMCHRGUAKFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30282
is_a: CHEBI:37378

[Term]
id: CHEBI:29938
name: phosphanide
def: "A phosphorus hydride that has formula H2P." []
synonym: "[PH2](-)" RELATED [ChEBI:]
synonym: "phosphanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH2(-)" RELATED [IUPAC:]
synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphino anion" RELATED [NIST Chemistry WebBook:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2P/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZWFHNVJSWEXLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879
relationship: is_conjugate_base_of CHEBI:30278

[Term]
id: CHEBI:29942
name: phosphanediide
def: "A phosphorus hydride that has formula HP." []
synonym: "hydridophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH(2-)" RELATED [IUPAC:]
synonym: "[PH](2-)" RELATED [ChEBI:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P--][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HP/h1H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHFMFSYJCQZKIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:30283
name: phosphanuide
def: "A phosphorus hydride that has formula H4P." []
synonym: "[PH4](-)" RELATED [ChEBI:]
synonym: "tetrahydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH4(-)" RELATED [IUPAC:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4P/h1H4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCPPNAIFLQTYRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29940
name: hydridophosphorus(1+)
def: "A phosphorus hydride that has formula HP." []
synonym: "[PH](+)" RELATED [ChEBI:]
synonym: "hydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP+" RELATED [NIST Chemistry WebBook:]
synonym: "phosphanyliumdiyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH(+)" RELATED [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P][H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HP/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVTNABWEZDTKEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29943
name: hydridophosphorus(2+)
def: "A phosphorus hydride that has formula HP." []
synonym: "hydridophosphorus(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH(2+)" RELATED [IUPAC:]
synonym: "[PH](2+)" RELATED [ChEBI:]
synonym: "phosphanebis(ylium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P++][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HP/h1H/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFGJPHIJUASCCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29935
name: phosphanyl
def: "A phosphorus hydride that has formula H2P." []
synonym: "phosphino" RELATED [NIST Chemistry WebBook:]
synonym: "dihydridophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH2(.)" RELATED [IUPAC:]
synonym: "phosphino radical" RELATED [NIST Chemistry WebBook:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2P/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVZVCSNXTFCBQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29937
name: phosphanylium
def: "A phosphorus hydride that has formula H2P." []
synonym: "PH2+" RELATED [NIST Chemistry WebBook:]
synonym: "[PH2](+)" RELATED [ChEBI:]
synonym: "PH2(+)" RELATED [IUPAC:]
synonym: "phosphanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2P/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCEAQYMTODNVSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29941
name: hydridophosphate(1-)
def: "A phosphorus hydride that has formula HP." []
synonym: "[PH](-)" RELATED [ChEBI:]
synonym: "PH(-)" RELATED [IUPAC:]
synonym: "Phosphinidene anion" RELATED [NIST Chemistry WebBook:]
synonym: "hydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanidediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HP/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRUBMEWWHJUCBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29939
name: hydridophosphorus(.) (triplet)
def: "A phosphorus hydride that has formula HP." []
synonym: "PH(2.)" RELATED [IUPAC:]
synonym: "hydridophosphorus(.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(PH)(2.)" RELATED [ChEBI:]
synonym: "phosphinidene" RELATED [NIST Chemistry WebBook:]
synonym: "phosphanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HP/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHEPBYXIRTUNPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:35822
name: arsenic hydride
synonym: "arsenic hydrides" RELATED [ChEBI:]
is_a: CHEBI:22632
is_a: CHEBI:35881

[Term]
id: CHEBI:35823
name: arsanes
def: "The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2." []
synonym: "arsanes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35822

[Term]
id: CHEBI:47217
name: arsane
alt_id: CHEBI:47215
alt_id: CHEBI:22636
def: "An arsine that has formula AsH3." []
synonym: "[AsH3]" RELATED [IUPAC:]
synonym: "arsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsenwasserstoff" RELATED [NIST Chemistry WebBook:]
synonym: "arsenic trihydride" RELATED [NIST Chemistry WebBook:]
synonym: "arsenous hydride" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsine" RELATED [NIST Chemistry WebBook:]
synonym: "AsH3" RELATED [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBFQJDQYXXHULB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30272
relationship: is_conjugate_acid_of CHEBI:29755
is_a: CHEBI:22637
is_a: CHEBI:35823
is_a: CHEBI:37176

[Term]
id: CHEBI:29759
name: arsanyl group
synonym: "-AsH2" RELATED [IUPAC:]
synonym: "arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29763
name: arsanediyl group
synonym: "arsanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">AsH" RELATED [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29766
name: arsanetriyl group
synonym: "arsanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">As-" RELATED [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29764
name: arsanylidene group
synonym: "=AsH" RELATED [IUPAC:]
synonym: "arsanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:27130
name: trimethylarsine
def: "An arsine that is arsane in which each of the hydrogens is substituted by a methyl group." []
synonym: "AsMe3" RELATED [ChEBI:]
synonym: "(CH3)3As" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylarsine" EXACT [UM-BBD:]
synonym: "trimethylarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylarsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9As" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9As/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTDIUWINAKAPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22637
relationship: has_parent_hydride CHEBI:47217

[Term]
id: CHEBI:33110
name: diarsane
def: "An arsane that has formula As2H4." []
synonym: "diarsine" RELATED [NIST Chemistry WebBook:]
synonym: "diarsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsAsH2" RELATED [IUPAC:]
synonym: "As2H4" RELATED [IUPAC:]
synonym: "As2H4" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[As]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASNYMOWPQKVTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35823

[Term]
id: CHEBI:33105
name: arsanyl
alt_id: CHEBI:29758
alt_id: CHEBI:29756
def: "An arsenic hydride that has formula AsH2." []
synonym: "AsH2(.)" RELATED [IUPAC:]
synonym: "dihydridoarsenic(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsanyl" EXACT [IUPAC:]
synonym: "(AsH2)(.)" RELATED [IUPAC:]
synonym: "arsenic dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLQSSCFYCXIQDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:29757
name: arsanylium
def: "An arsenic hydride that has formula AsH2." []
synonym: "arsanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH2](+)" RELATED [IUPAC:]
synonym: "dihydridoarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVZSKDKRFCIVHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:29755
name: arsanide
def: "An arsenic hydride that has formula AsH2." []
synonym: "[AsH2](-)" RELATED [IUPAC:]
synonym: "arsanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH2/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRQOYSLXOZXEBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822
relationship: is_conjugate_base_of CHEBI:47217

[Term]
id: CHEBI:33104
name: hydridoarsenic(2.) (triplet)
alt_id: CHEBI:29762
alt_id: CHEBI:29761
def: "An arsenic hydride that has formula HAs." []
synonym: "arsenic monohydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH" RELATED [IUPAC:]
synonym: "hydridoarsenic(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH(2.)" RELATED [IUPAC:]
synonym: "(AsH)(2.)" RELATED [IUPAC:]
synonym: "arsanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIESIEAPEWREMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:29765
name: arsanebis(ylium)
def: "An arsenic hydride that has formula HAs." []
synonym: "arsanebis(ylium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoarsenic(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH](2+)" RELATED [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As++][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3/h1H3/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=APAWOBGOFDSBKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:29760
name: arsanediide
def: "An arsenic hydride that has formula HAs." []
synonym: "arsanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH](2-)" RELATED [IUPAC:]
synonym: "hydridoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As--][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH/h1H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOWHSMYNIXWQIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:35839
name: arsorane
def: "A member of the arsoranes that has formula AsH5." []
synonym: "arsorane" EXACT [IUPAC:]
synonym: "lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH5" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH5/h1H5" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFBCLZHRHDRKFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35840
is_a: CHEBI:35822
is_a: CHEBI:37176

[Term]
id: CHEBI:30273
name: lambda(5)-arsanyl group
synonym: "-AsH4" RELATED [IUPAC:]
synonym: "lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:35867
name: pentamethyl-lambda(5)-arsane
def: "An arsorane that has formula C5H15As." []
synonym: "pentamethyl-lambda(5)-arsane" EXACT [ChEBI:]
synonym: "C5H15As" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H15As/c1-6(2,3,4)5/h1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDSAOAAHSNXHIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35840
relationship: has_parent_hydride CHEBI:35839

[Term]
id: CHEBI:35870
name: diarsenide
def: "An arsenic hydride that has formula As2H." []
synonym: "As2H(-)" RELATED [ChEBI:]
synonym: "diarsenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs=As(-)" RELATED [IUPAC:]
synonym: "As2H" RELATED FORMULA [ChEBI:]
synonym: "[H][As]=[As-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKLYOGOQRCNZSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:35872
name: diarsanetriide
def: "An arsenic hydride that has formula As2H." []
synonym: "diarsanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsAs(3-)" RELATED [IUPAC:]
synonym: "As2H" RELATED FORMULA [ChEBI:]
synonym: "[AsH-][As--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H/c1-2/h1H/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIKGIPSHGTXOOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:33107
name: diarsene
def: "An arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen." []
synonym: "As2H2" RELATED [IUPAC:]
synonym: "diarsene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs=AsH" RELATED [IUPAC:]
synonym: "As2H2" RELATED FORMULA [ChEBI:]
synonym: "[AsH]=[AsH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35822
is_a: CHEBI:50954

[Term]
id: CHEBI:33108
name: trans-diarsene
def: "A diarsene that has formula As2H2." []
synonym: "(E)-diarsene" EXACT IUPAC_NAME [IUPAC:]
synonym: "As2H2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\[As]=[As]\\[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33107

[Term]
id: CHEBI:33109
name: cis-diarsene
def: "A diarsene that has formula As2H2." []
synonym: "(Z)-diarsene" EXACT IUPAC_NAME [IUPAC:]
synonym: "As2H2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\[As]=[As]/[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33107

[Term]
id: CHEBI:36918
name: antimony hydride
synonym: "antimony hydrides" RELATED [ChEBI:]
is_a: CHEBI:35881
is_a: CHEBI:36919

[Term]
id: CHEBI:30288
name: stibane
def: "An antimony hydride that has formula H3Sb." []
synonym: "stibane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antimonwasserstoff" RELATED [ChEBI:]
synonym: "[SbH3]" RELATED [MolBase:]
synonym: "stibine" RELATED [NIST Chemistry WebBook:]
synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbH3" RELATED [IUPAC:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUULRIDHGPHMNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36918
relationship: is_conjugate_base_of CHEBI:30292
is_a: CHEBI:37176

[Term]
id: CHEBI:30292
name: stibonium
def: "An antimony hydride that has formula H4Sb." []
synonym: "stibanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridoantimony(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbH4(+)" RELATED [IUPAC:]
synonym: "[SbH4](+)" RELATED [ChEBI:]
synonym: "stibonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb.4H/q+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HISNRBVYBOVKMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36918
relationship: is_conjugate_acid_of CHEBI:30288
is_a: CHEBI:50313

[Term]
id: CHEBI:30291
name: stibaniumyl group
synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SbH3(+)" RELATED [IUPAC:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:36925
name: stiborane
def: "An antimony hydride that has formula H5Sb." []
synonym: "stiborane" EXACT [IUPAC:]
synonym: "lambda(5)-stibane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb]([H])([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb.5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGKXPQUVEJEHQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36918
is_a: CHEBI:37176

[Term]
id: CHEBI:30293
name: lambda(5)-stibanyl group
synonym: "lambda(5)-stibanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SbH4" RELATED [IUPAC:]
synonym: "H4Sb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37197
name: bismuth hydride
synonym: "bismuth hydrides" RELATED [ChEBI:]
is_a: CHEBI:37196
is_a: CHEBI:35881

[Term]
id: CHEBI:30421
name: bismuthane
def: "A bismuth hydride that has formula BiH3." []
synonym: "bismuthine" RELATED [NIST Chemistry WebBook:]
synonym: "bismuth trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" RELATED [IUPAC:]
synonym: "bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridobismuth" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BiH3]" RELATED [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPBOBPIKWGUSQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176
is_a: CHEBI:37197
relationship: is_conjugate_base_of CHEBI:30422

[Term]
id: CHEBI:30422
name: bismuthonium
def: "A bismuth hydride that has formula BiH4." []
synonym: "[BiH4](+)" RELATED [ChEBI:]
synonym: "BiH4(+)" RELATED [IUPAC:]
synonym: "bismuthonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuthanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridobismuth(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.4H/q+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRPWLKVCRKAUAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37197
relationship: is_conjugate_acid_of CHEBI:30421
is_a: CHEBI:50313

[Term]
id: CHEBI:37198
name: bismuthorane
def: "A bismuth hydride that has formula BiH5." []
synonym: "BiH5" RELATED [IUPAC:]
synonym: "lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuthorane" EXACT [IUPAC:]
synonym: "BiH5" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi]([H])([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=USRGXAIYELMOIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37197
is_a: CHEBI:37176
relationship: is_conjugate_acid_of CHEBI:49041

[Term]
id: CHEBI:30425
name: lambda(5)-bismuthanylidene group
synonym: "H3Bi=" RELATED [IUPAC:]
synonym: "=BiH3" RELATED [IUPAC:]
synonym: "lambda(5)-bismuthanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:37199
name: dichloro(triphenyl)bismuthorane
def: "An organobismuth compound that has formula C18H15BiCl2." []
synonym: "triphenylbismuth dichloride" RELATED [ChemIDplus:]
synonym: "dichlorotris(phenyl)bismuth" RELATED [NIST Chemistry WebBook:]
synonym: "dichlorotriphenylbismuth" RELATED [ChemIDplus:]
synonym: "dichloro(triphenyl)bismuthorane" EXACT [IUPAC:]
synonym: "(C6H5)3BiCl2" RELATED [IUPAC:]
synonym: "dichloro(triphenyl)-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15BiCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWMMHFXTVYRMTO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37198
is_a: CHEBI:37200

[Term]
id: CHEBI:30426
name: bismuth pentafluoride
def: "A pnictogen halide that has formula BiF5." []
synonym: "pentafluoro-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuth(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridobismuth" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiF5" RELATED [IUPAC:]
synonym: "[BiF5]" RELATED [MolBase:]
synonym: "bismuth pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bismuth fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "BiF5" RELATED FORMULA [ChEBI:]
synonym: "F[Bi](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAHXPLXDFQOVHO-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37198
is_a: CHEBI:37380
is_a: CHEBI:37384

[Term]
id: CHEBI:49041
name: bismuthanuide
def: "A bismuth hydride that has formula BiH4." []
synonym: "tetrahydridobismate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuthanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH4(-)" RELATED [IUPAC:]
synonym: "[BiH4](-)" RELATED [ChEBI:]
synonym: "BiH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi.4H/q-1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLTFCGNOBJEBPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37197
relationship: is_conjugate_base_of CHEBI:37198

[Term]
id: CHEBI:33588
name: boron hydride
synonym: "boron hydrides" RELATED [ChEBI:]
synonym: "boron hydride" EXACT [ChEBI:]
synonym: "boron hydrides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22916
is_a: CHEBI:33242

[Term]
id: CHEBI:33589
name: boranes
def: "The molecular hydrides of boron." []
is_a: CHEBI:33588

[Term]
id: CHEBI:30149
name: borane
def: "The simplest borane, consisting of a single boron atom carrying three hydrogens." []
synonym: "borane" EXACT IUPAC_NAME [IUPAC:]
synonym: "borane(3)" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron trihydride" RELATED [IUPAC:]
synonym: "[BH3]" RELATED [IUPAC:]
synonym: "BH3" RELATED [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UORVGPXVDQYIDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589
is_a: CHEBI:37176

[Term]
id: CHEBI:33604
name: boranyl group
synonym: "boranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BH2" RELATED [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51870

[Term]
id: CHEBI:30169
name: boranetriyl group
synonym: ">B-" RELATED [IUPAC:]
synonym: "boranetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30170
name: boranylidyne group
synonym: "B#" RELATED [IUPAC:]
synonym: "boranylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#B" RELATED [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:38988
name: boranediyl group
synonym: "boranediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BH-" RELATED [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:38989
name: boranylidene group
synonym: "boranylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HB=" RELATED [IUPAC:]
synonym: "=BH" RELATED [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33123
name: cyclotetraborane
def: "A homomonocyclic compound that has formula B4H4." []
synonym: "tetraboretane" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclotetraborane" EXACT [IUPAC:]
synonym: "cyclotetraborane(4)" RELATED [IUPAC:]
synonym: "B4H4" RELATED FORMULA [ChEBI:]
synonym: "[H]B1B([H])B([H])B1[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQGQIHKCIFSJKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589
is_a: CHEBI:33734
is_a: CHEBI:36913

[Term]
id: CHEBI:33591
name: pentaborane(9)
def: "A polyboron hydride that has formula B5H9." []
synonym: "nonahydropentaborane" RELATED [ChemIDplus:]
synonym: "(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)" RELATED [IUPAC:]
synonym: "nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3:2,5:3,4:4,5-tetra-muH-nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaborane(9)" EXACT [NIST Chemistry WebBook:]
synonym: "pentaborane" RELATED [ChemIDplus:]
synonym: "pentaboron nonahydride" RELATED [ChemIDplus:]
synonym: "B5H9" RELATED FORMULA [ChEBI:]
synonym: "[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPIBKKWNZBDJNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589
is_a: CHEBI:33734

[Term]
id: CHEBI:33592
name: tetraborane(10)
def: "A polyboron hydride that has formula B4H10." []
synonym: "decahydrotetraborane" RELATED [NIST Chemistry WebBook:]
synonym: "tetraborane(10)" EXACT [NIST Chemistry WebBook:]
synonym: "arachno-tetraborane(10)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B4H10" RELATED FORMULA [ChEBI:]
synonym: "[H][B]123([H])[H][B]114([H])[H][B]11([H])([H])[H][B]241([H])[H]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYOKDYZYYMRSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589
is_a: CHEBI:33734

[Term]
id: CHEBI:33600
name: triborylborane
def: "A borane that has formula B4H6." []
synonym: "H2B-B(BH2)-BH2" RELATED [ChEBI:]
synonym: "2-boryltriborane(5)" RELATED [IUPAC:]
synonym: "2-boranyltriborane(5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(BH2)3]" RELATED [ChEBI:]
synonym: "B4H6" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])B(B([H])[H])B([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B4H6/c1-4(2)3/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCUFEJNRHBHENA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:33602
name: triborane(5)
def: "A borane that has formula B3H5." []
synonym: "catena-triborane(5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "triborane(5)" EXACT [IUPAC:]
synonym: "H2B-BH-BH2" RELATED [IUPAC:]
synonym: "B3H5" RELATED FORMULA [ChEBI:]
synonym: "BBB" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B3H5/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQMRUNBOMVINMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:33603
name: triborene(3)
def: "A borane that has formula B3H3." []
synonym: "HB=B-BH2" RELATED [IUPAC:]
synonym: "triborene(3)" EXACT [IUPAC:]
synonym: "catena-triborene(3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B3H3" RELATED FORMULA [ChEBI:]
synonym: "BB=B" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B3H3/c1-3-2/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AERKUCJQFHFXML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:33607
name: dihydridoboron(.)
def: "A borane that has formula BH2." []
synonym: "BH2 radical" RELATED [NIST Chemistry WebBook:]
synonym: "dihydridoboron(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron dihydride" RELATED [NIST Chemistry WebBook:]
synonym: "BH2(.)" RELATED [IUPAC:]
synonym: "borane(2)" RELATED [NIST Chemistry WebBook:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOCVPZINIZVUIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:38277
name: closo-dodecaborane(12)
def: "A polyboron hydride that has formula B12H12." []
synonym: "closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B12H12" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCZYDIYGILYLBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33734
is_a: CHEBI:33589

[Term]
id: CHEBI:38292
name: nido-undecaborane(11)
def: "A polyboron hydride that has formula B11H11." []
synonym: "nido-undecaborane(11)" EXACT [ChEBI:]
synonym: "B11H11" RELATED FORMULA [ChEBI:]
synonym: "[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDRUEBQGRFDQFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33589
is_a: CHEBI:33734

[Term]
id: CHEBI:38983
name: hydridoboron
synonym: "borane(1)" RELATED [NIST Chemistry WebBook:]
synonym: "hydridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:38985
name: hydridoboron(2.)
synonym: "borylene" RELATED [IUPAC:]
synonym: "BH(.)" RELATED [IUPAC:]
synonym: "boranediyl" RELATED [IUPAC:]
synonym: "boranylidene" RELATED [IUPAC:]
synonym: "hydridoboron(2.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38983
is_a: CHEBI:38981

[Term]
id: CHEBI:38984
name: hydridoboron(2.) (singlet)
def: "A hydridoboron(2.) that has formula BH." []
synonym: "boranediyl (singlet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoboron(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38985

[Term]
id: CHEBI:38986
name: hydridoboron(2.) (triplet)
def: "A hydridoboron(2.) that has formula BH." []
synonym: "boranediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoboron(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38985

[Term]
id: CHEBI:51685
name: diborane
def: "Boranes containing only two B atoms, linked either directly by a B-B bond or via hydrogen bridging atoms." []
synonym: "diboranes" RELATED [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:38288
name: diborane(4)
def: "A diborane that has formula B2H4." []
synonym: "H2B-BH2" RELATED [IUPAC:]
synonym: "diborane(4)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])B([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSJRRLWJRLPVID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51685

[Term]
id: CHEBI:38274
name: hypodiboronic acid
def: "A boron oxoacid that has formula B2H4O2." []
synonym: "hypodiboronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(HO)BH-BH(OH)" RELATED [IUPAC:]
synonym: "1,2-dihydroxydiborane" RELATED [ChEBI:]
synonym: "diborane(4)-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])B([H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O2/c3-1-2-4/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBPZGCKCIVDQIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33145
relationship: has_parent_hydride CHEBI:38288

[Term]
id: CHEBI:38289
name: hypodiboric acid
def: "A boron oxoacid that has formula B2H4O4." []
synonym: "diborane(4)tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydroxydiborane" RELATED [ChEBI:]
synonym: "(HO)2B-B(OH)2" RELATED [IUPAC:]
synonym: "hypodiboric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]OB(O[H])B(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKOWZLGOFVSKLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38288
is_a: CHEBI:33145

[Term]
id: CHEBI:33590
name: diborane(6)
def: "A diborane that has formula B2H6." []
synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H6" RELATED [IUPAC:]
synonym: "diboron hexahydride" RELATED [NIST Chemistry WebBook:]
synonym: "diborane" RELATED [ChemIDplus:]
synonym: "B2H6" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1([H])[H][B]([H])([H])[H]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H6/c1-3-2-4-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33734
is_a: CHEBI:51685

[Term]
id: CHEBI:30158
name: boronium
def: "A boron hydride that has formula BH4." []
synonym: "[BH4](+)" RELATED [ChEBI:]
synonym: "tetrahydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH4(+)" RELATED [IUPAC:]
synonym: "BH4" RELATED FORMULA [ChEBI:]
synonym: "[H][B+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4/h1H4/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKIBBIKDPHAFLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:30157
name: borohydride
def: "A boron hydride that has formula BH4." []
synonym: "tetrahydroborate(1-)" RELATED [ChEBI:]
synonym: "BH4(-)" RELATED [IUPAC:]
synonym: "[BH4](-)" RELATED [ChEBI:]
synonym: "tetrahydridoborate(III) ion" RELATED [ChEBI:]
synonym: "tetrahydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH4" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4/h1H4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CROBTXVXNQNKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:30159
name: boranuidyl group
synonym: "-BH3(-)" RELATED [IUPAC:]
synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:38899
name: tetrafluoroborate(1-)
def: "A boron fluoride that has formula BF4." []
synonym: "tetrafluoroborate" RELATED [ChemIDplus:]
synonym: "[BF4](-)" RELATED [MolBase:]
synonym: "tetrafluoridoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridoborate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BF4(-)" RELATED [IUPAC:]
synonym: "BF4" RELATED FORMULA [ChEBI:]
synonym: "F[B-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30157
is_a: CHEBI:38901
relationship: is_conjugate_base_of CHEBI:38902

[Term]
id: CHEBI:50986
name: tetrahydroborate salt
synonym: "tetrahydroborates" RELATED [ChEBI:]
synonym: "borohydrides" RELATED [ChEBI:]
synonym: "tetrahydroborate salts" RELATED [ChEBI:]
synonym: "tetrahydroborate salt" EXACT [ChEBI:]
is_a: CHEBI:22916

[Term]
id: CHEBI:50987
name: metal tetrahydridoborate
def: "Compounds with the general formula MBH4." []
synonym: "metal tetrahydridoborates" RELATED [ChEBI:]
synonym: "metal borohydrides" RELATED [ChEBI:]
synonym: "metal borohydride" RELATED [ChEBI:]
is_a: CHEBI:50986

[Term]
id: CHEBI:50989
name: ammonium borohydride
def: "A tetrahydroborate salt that has formula BH8N." []
synonym: "ammonium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium tetrahydroborate" RELATED [IUPAC:]
synonym: "BH8N" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])([H])[H].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH4.H3N/h1H4;1H3/q-1;/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPVWIJPHMWVMDP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50986

[Term]
id: CHEBI:33605
name: dihydridoboron(1+)
def: "A boron hydride that has formula BH2." []
synonym: "BH2(+)" RELATED [IUPAC:]
synonym: "dihydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BH2](+)" RELATED [ChEBI:]
synonym: "boranylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH2/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCNJPCYKNBLHDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:33606
name: dihydridoborate(1-)
def: "A boron hydride that has formula BH2." []
synonym: "boranide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BH2](-)" RELATED [ChEBI:]
synonym: "BH2 anion" RELATED [NIST Chemistry WebBook:]
synonym: "BH2(-)" RELATED [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH2/h1H2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBWJKNQKWLEEPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:33734
name: polyboron hydride
synonym: "polyboron hydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyboron hydrides" RELATED [ChEBI:]
synonym: "polyboron hydride" EXACT [ChEBI:]
is_a: CHEBI:33588
is_a: CHEBI:33735

[Term]
id: CHEBI:33593
name: hexahydro-closo-hexaborate(2-)
def: "A polyboron hydride that has formula B6H6." []
synonym: "hexahydrido-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "closo-B6H6(2-)" RELATED [IUPAC:]
synonym: "B6H6" RELATED FORMULA [ChEBI:]
synonym: "[H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKDGPYFMQJMSGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33734

[Term]
id: CHEBI:33594
name: dodecahydro-closo-dodecaborate(2-)
def: "A polyboron hydride that has formula B12H12." []
synonym: "dodecahydro-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecahydrido-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "closo-B12H12(2-)" RELATED [IUPAC:]
synonym: "B12H12" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([B-]8915[H])[B-]%10467[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHOGGIOVKODKET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33734

[Term]
id: CHEBI:37759
name: hydridoborate(2-)
def: "A boron hydride that has formula BH." []
synonym: "[BH](2-)" RELATED [ChEBI:]
synonym: "boranediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH(2-)" RELATED [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B--][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3/h1H3/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNULCWCUXLCJLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:38982
name: hydridoboron(2+)
def: "A boron hydride that has formula BH." []
synonym: "hydridoboron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boranebis(ylium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH(2+)" RELATED [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B++][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH/h1H/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGANZYKSUJZNHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33588

[Term]
id: CHEBI:33587
name: germanium hydride
synonym: "germanium hydride" EXACT [ChEBI:]
synonym: "germanium hydrides" RELATED [ChEBI:]
is_a: CHEBI:33584
is_a: CHEBI:33242

[Term]
id: CHEBI:30443
name: germane
def: "A germanium hydride that has formula GeH4." []
synonym: "tetrahydridogermanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "germane" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanium tetrahydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH4" RELATED [IUPAC:]
synonym: "GeH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/GeH4/h1H4" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUZPNFFHZPRKJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33587
is_a: CHEBI:37176

[Term]
id: CHEBI:30542
name: germyl group
synonym: "germyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-GeH3" RELATED [IUPAC:]
synonym: "H3Ge-" RELATED [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30554
name: germanediyl group
synonym: "germanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">GeH2" RELATED [IUPAC:]
synonym: "H2Ge<" RELATED [IUPAC:]
synonym: "GeH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30553
name: germylidene group
synonym: "=GeH2" RELATED [IUPAC:]
synonym: "H2Ge=" RELATED [IUPAC:]
synonym: "germylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30548
name: germanediylidene group
synonym: "germanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=Ge=" RELATED [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30547
name: germanetetrayl group
synonym: ">Ge<" RELATED [IUPAC:]
synonym: "germanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30544
name: germanetriyl group
synonym: ">GeH-" RELATED [IUPAC:]
synonym: "germanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-GeH<" RELATED [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30546
name: germylidyne group
synonym: "#GeH" RELATED [IUPAC:]
synonym: "germylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30545
name: germanylylidene group
synonym: "=GeH-" RELATED [IUPAC:]
synonym: "germanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30551
name: germylium
def: "A germanium hydride that has formula GeH3." []
synonym: "GeH3(+)" RELATED [IUPAC:]
synonym: "[GeH3](+)" RELATED [ChEBI:]
synonym: "germylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3+" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridogermanium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/GeH3/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBLCRKLUGXNPLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33587

[Term]
id: CHEBI:30552
name: germanide
def: "A germanium hydride that has formula GeH3." []
synonym: "[GeH3](-)" RELATED [MolBase:]
synonym: "GeH3(-)" RELATED [IUPAC:]
synonym: "trihydridogermanate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/GeH3/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCCCLDWUZODEKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33587

[Term]
id: CHEBI:33329
name: silicon hydride
synonym: "silicon hydride" EXACT [ChEBI:]
synonym: "silicon hydrides" RELATED [ChEBI:]
is_a: CHEBI:26677
is_a: CHEBI:33242

[Term]
id: CHEBI:30561
name: silanide
def: "A silicon hydride that has formula H3Si." []
synonym: "trihydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH3 anion" RELATED [NIST Chemistry WebBook:]
synonym: "SiH3(-)" RELATED [IUPAC:]
synonym: "silanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH3](-)" RELATED [ChEBI:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Si/h1H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNVJLOIIRUIQCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30562
name: silylium
def: "A silicon hydride that has formula H3Si." []
synonym: "silylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH3](+)" RELATED [ChEBI:]
synonym: "SiH3+" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH3(+)" RELATED [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3Si/h1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCABQASLNUQUKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30578
name: hydridosilicate(1-)
def: "A silicon hydride that has formula HSi." []
synonym: "hydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH](-)" RELATED [ChEBI:]
synonym: "Silylidyne anion" RELATED [NIST Chemistry WebBook:]
synonym: "silanidediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH(-)" RELATED [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HSi/h1H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YENZRLHDDWKZRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30580
name: hydridosilicon
def: "A silicon hydride that has formula HSi." []
synonym: "silicon(I) hydride" RELATED [IUPAC:]
synonym: "silylidyne" RELATED [NIST Chemistry WebBook:]
synonym: "silicon hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH" RELATED [ChEBI:]
synonym: "hydridosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H15Si/h1H15" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWSXCGFHNTVEOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30579
name: hydridosilicon(1+)
def: "A silicon hydride that has formula HSi." []
synonym: "silanyliumdiyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH](+)" RELATED [ChEBI:]
synonym: "Silylidyne cation" RELATED [NIST Chemistry WebBook:]
synonym: "SiH(+)" RELATED [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HSi/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNOWURJULUQXJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30596
name: disilanide
def: "A silicon hydride that has formula H5Si2." []
synonym: "Si2H5 anion" RELATED [NIST Chemistry WebBook:]
synonym: "disilanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2H5(-)" RELATED [IUPAC:]
synonym: "[Si2H5](-)" RELATED [ChEBI:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si-]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUHFACXKEXLRAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30593
name: disilanyl
def: "A silicon hydride that has formula H5Si2." []
synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentahydridodisilicon(Si--Si)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Si2H5)(.)" RELATED [ChEBI:]
synonym: "Si2H5(.)" RELATED [IUPAC:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDULIKUVYCXPGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:30595
name: disilanylium
def: "A silicon hydride that has formula H5Si2." []
synonym: "disilanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2H5(+)" RELATED [IUPAC:]
synonym: "[Si2H5](+)" RELATED [ChEBI:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si+]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5Si2/c1-2/h1H2,2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRFVEGGEOXIWDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33329

[Term]
id: CHEBI:37172
name: silanes
def: "Saturated silicon hydrides, analogues of the alkanes; i.e. compounds of the general formula SinH2n+2." []
synonym: "silanes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33329

[Term]
id: CHEBI:29389
name: silane
def: "The simplest silane, consisting of a single silicon atom carrying four hydrogens." []
synonym: "SiH4" RELATED [IUPAC:]
synonym: "Silicane" RELATED [ChemIDplus:]
synonym: "Silicon hydride" RELATED [NIST Chemistry WebBook:]
synonym: "[SiH4]" RELATED [MolBase:]
synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "silane" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "monosilane" RELATED [NIST Chemistry WebBook:]
synonym: "H4Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4Si/h1H4" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLRPTPMANUNPDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37172
is_a: CHEBI:37176

[Term]
id: CHEBI:30541
name: silyl group
synonym: "-SiH3" RELATED [IUPAC:]
synonym: "silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30574
name: silanylylidene group
synonym: "silanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=SiH-" RELATED [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30587
name: silanediyl group
synonym: ">SiH2" RELATED [IUPAC:]
synonym: "silanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30581
name: silanediylidene group
synonym: "silanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=Si=" RELATED [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30576
name: silanetriyl group
synonym: ">SiH-" RELATED [IUPAC:]
synonym: "silanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30583
name: silanetetrayl group
synonym: ">Si<" RELATED [IUPAC:]
synonym: "silanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30569
name: silylidene group
synonym: "=SiH2" RELATED [IUPAC:]
synonym: "silylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30572
name: silylidyne group
synonym: "#SiH" RELATED [IUPAC:]
synonym: "silylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30597
name: disilane
def: "A silane that has formula H6Si2." []
synonym: "disilane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2H6" RELATED [IUPAC:]
synonym: "H6Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6Si2/c1-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37172

[Term]
id: CHEBI:30594
name: disilanyl group
synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Si2H5" RELATED [IUPAC:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37174
name: disilanol
def: "A silanol that has formula H6OSi2." []
synonym: "disilanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6OSi2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])[Si]([H])([H])O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6OSi2/c1-3-2/h1H,3H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKOZKEKDBJADSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37171
relationship: has_parent_hydride CHEBI:30597

[Term]
id: CHEBI:36906
name: noble gas hydride
synonym: "noble gas hydride" EXACT [ChEBI:]
synonym: "noble gas hydrides" RELATED [ChEBI:]
is_a: CHEBI:33242
is_a: CHEBI:33583

[Term]
id: CHEBI:33691
name: helium hydride
synonym: "helium hydrides" RELATED [ChEBI:]
is_a: CHEBI:33679
is_a: CHEBI:36906

[Term]
id: CHEBI:33690
name: hydridohelium(2+)
def: "A helium hydride that has formula HHe." []
synonym: "HeH(2+)" RELATED [IUPAC:]
synonym: "[HeH](2+)" RELATED [ChEBI:]
synonym: "hydridohelium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HHe" RELATED FORMULA [ChEBI:]
synonym: "[He++][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HHe/h1H/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJMWZQOSYMBXSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33691

[Term]
id: CHEBI:33688
name: hydridohelium(1+)
def: "A helium hydride that has formula HHe." []
synonym: "hydridohelium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HeH(+)" RELATED [IUPAC:]
synonym: "HHe" RELATED FORMULA [ChEBI:]
synonym: "[He+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HHe/h1H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSFAAVLNFOAYQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33691

[Term]
id: CHEBI:33689
name: hydridohelium
def: "A helium hydride that has formula HHe." []
synonym: "hydridohelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "helium hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "HHe" RELATED FORMULA [ChEBI:]
synonym: "[He][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HHe/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFSHXFTVUHSLHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33691

[Term]
id: CHEBI:37761
name: metal hydride
is_a: CHEBI:33242

[Term]
id: CHEBI:33622
name: aluminium hydride
synonym: "aluminum hydrides" RELATED [ChEBI:]
synonym: "aluminium hydrides" RELATED [ChEBI:]
synonym: "hydrides of aluminium" RELATED [ChEBI:]
is_a: CHEBI:33620
is_a: CHEBI:37761

[Term]
id: CHEBI:30136
name: alumane
def: "An aluminium hydride that has formula AlH3." []
synonym: "trihydridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlH3]" RELATED [IUPAC:]
synonym: "aluminium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum trihydride" RELATED [ChemIDplus:]
synonym: "alumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:]
synonym: "AlH3" RELATED [IUPAC:]
synonym: "alane" RELATED [ChemIDplus:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZDRQVAHHNSJOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622
is_a: CHEBI:37176

[Term]
id: CHEBI:30135
name: alumanyl group
synonym: "alumanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-AlH2" RELATED [IUPAC:]
synonym: "AlH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30133
name: hydridoaluminium
def: "An aluminium hydride that has formula HAl." []
synonym: "AlH" RELATED [NIST Chemistry WebBook:]
synonym: "lambda(1)-alumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlH]" RELATED [IUPAC:]
synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:]
synonym: "aluminium monohydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAl" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Al][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPRIOUNJHPCKPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622

[Term]
id: CHEBI:30134
name: hydridoaluminium(1+)
def: "An aluminium hydride that has formula AlH." []
synonym: "[AlH](+)" RELATED [ChEBI:]
synonym: "HAl+" RELATED [NIST Chemistry WebBook:]
synonym: "AlH(+)" RELATED [IUPAC:]
synonym: "hydridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH" RELATED FORMULA [ChEBI:]
synonym: "[Al+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.H/q+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSDSLUUQUQGTMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622

[Term]
id: CHEBI:30139
name: tetrahydroaluminate(1-)
def: "An aluminium hydride that has formula AlH4." []
synonym: "AlH4-" RELATED [NIST Chemistry WebBook:]
synonym: "[AlH4](-)" RELATED [ChEBI:]
synonym: "tetrahydridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH4(-)" RELATED [IUPAC:]
synonym: "alumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.4H/q-1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVZWSVHLGBNEIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33622

[Term]
id: CHEBI:37183
name: tin hydride
synonym: "tin hydrides" RELATED [ChEBI:]
synonym: "hydrides of tin" RELATED [ChEBI:]
is_a: CHEBI:27008
is_a: CHEBI:37761

[Term]
id: CHEBI:37182
name: dihydridotin
def: "A tin hydride that has formula H2Sn." []
synonym: "SnH2" RELATED [IUPAC:]
synonym: "tin dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnH2]" RELATED [IUPAC:]
synonym: "dihydridotin" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLGIDLDDXHSYFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176
is_a: CHEBI:37183

[Term]
id: CHEBI:30539
name: dimethyltin
def: "An organotin compound that has formula C2H6Sn." []
synonym: "dimethyltin" EXACT [ChemIDplus:]
synonym: "dimethylstannylene" RELATED [ChemIDplus:]
synonym: "SnMe2" RELATED [IUPAC:]
synonym: "[SnMe2]" RELATED [ChEBI:]
synonym: "dimethyl-lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyltin(II)" RELATED [IUPAC:]
synonym: "C2H6Sn" RELATED FORMULA [ChEBI:]
synonym: "C[Sn]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CH3.Sn/h2*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWEVMPIIOJUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717
relationship: has_parent_hydride CHEBI:37182

[Term]
id: CHEBI:30419
name: stannane
def: "A tin hydride that has formula H4Sn." []
synonym: "tin tetrahydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnH4]" RELATED [IUPAC:]
synonym: "SnH4" RELATED [IUPAC:]
synonym: "tetrahydridotin" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn.4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXCAEQNNTZANTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176
is_a: CHEBI:37183

[Term]
id: CHEBI:30570
name: stannylidene group
synonym: "=SnH2" RELATED [IUPAC:]
synonym: "stannylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Sn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30540
name: stannyl group
synonym: "-SnH3" RELATED [IUPAC:]
synonym: "stannyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30571
name: stannylidyne group
synonym: "stannylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#SnH" RELATED [IUPAC:]
synonym: "HSn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30575
name: stannanetriyl group
synonym: "stannanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">SnH-" RELATED [IUPAC:]
synonym: "HSn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30536
name: stannanide
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(-)" RELATED [IUPAC:]
synonym: "[SnH3](-)" RELATED [ChEBI:]
synonym: "trihydridostannate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn.3H/q-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPSTOYAQZOFMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37183

[Term]
id: CHEBI:30535
name: stannylium
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(+)" RELATED [IUPAC:]
synonym: "[SnH3](+)" RELATED [ChEBI:]
synonym: "trihydridotin(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn.3H/q+1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXAPPPZXAZOTSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37183

[Term]
id: CHEBI:37184
name: lead hydride
synonym: "lead hydrides" RELATED [ChEBI:]
synonym: "hydrides of lead" RELATED [ChEBI:]
is_a: CHEBI:37185
is_a: CHEBI:37761

[Term]
id: CHEBI:30181
name: plumbane
def: "A lead hydride that has formula H4Pb." []
synonym: "plumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead tetrahydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "PbH4" RELATED [IUPAC:]
synonym: "Bleiwasserstoff" RELATED [ChEBI:]
synonym: "Plumban" RELATED [ChEBI:]
synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb.4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRCKXJLUPOKIPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176
is_a: CHEBI:37184

[Term]
id: CHEBI:30568
name: plumbylidene group
synonym: "plumbylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=PbH2" RELATED [IUPAC:]
synonym: "H2Pb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30577
name: plumbanetriyl group
synonym: "plumbanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">PbH-" RELATED [IUPAC:]
synonym: "HPb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30543
name: plumbyl group
synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PbH3" RELATED [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30573
name: plumbylidyne group
synonym: "#PbH" RELATED [IUPAC:]
synonym: "plumbylidyne" RELATED [ChEBI:]
synonym: "HPb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37186
name: lead tetrafluoride
def: "A lead coordination entity that has formula F4Pb." []
synonym: "lead fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "lead tetrafluoride" EXACT [ChemIDplus:]
synonym: "lead(IV) fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "PbF4" RELATED [IUPAC:]
synonym: "[PbF4]" RELATED [MolBase:]
synonym: "tetrafluoroplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridolead" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Pb" RELATED FORMULA [ChEBI:]
synonym: "F[Pb](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Pb/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAFKGUAJYKXPDI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37185
relationship: has_parent_hydride CHEBI:30181

[Term]
id: CHEBI:30182
name: tetraethyllead
def: "An organolead compound consisting of four ethyl groups joined to a central lead atom." []
synonym: "[PbEt4]" RELATED [MolBase:]
synonym: "tetraethyl lead" RELATED [ChemIDplus:]
synonym: "PbEt4" RELATED [IUPAC:]
synonym: "TEL" RELATED [NIST Chemistry WebBook:]
synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bleitetraethyl" RELATED [ChEBI:]
synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20Pb" RELATED FORMULA [ChEBI:]
synonym: "CC[Pb](CC)(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRMOZBOQVYRSEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33586
relationship: has_parent_hydride CHEBI:30181

[Term]
id: CHEBI:30564
name: plumbanide
def: "A lead hydride that has formula H3Pb." []
synonym: "PbH3(-)" RELATED [IUPAC:]
synonym: "trihydridoplumbate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PbH3](-)" RELATED [IUPAC:]
synonym: "plumbanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb-]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb.3H/q-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYVRXZPUENPRAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37184

[Term]
id: CHEBI:30565
name: plumbylium
def: "A lead hydride that has formula H3Pb." []
synonym: "plumbylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PbH3(+)" RELATED [IUPAC:]
synonym: "trihydridolead(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PbH3(+)]" RELATED [ChEBI:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb+]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb.3H/q+1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXRLSVFTIJTCNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37184

[Term]
id: CHEBI:37760
name: alkali metal hydride
is_a: CHEBI:33296
is_a: CHEBI:37761

[Term]
id: CHEBI:32589
name: potassium hydride
def: "An alkali metal hydride that has formula HK." []
synonym: "KH" RELATED [IUPAC:]
synonym: "[KH]" RELATED [MolBase:]
synonym: "Kaliumhydrid" RELATED [ChEBI:]
synonym: "potassium hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "HK" RELATED FORMULA [ChEBI:]
synonym: "[K][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37760

[Term]
id: CHEBI:50088
name: lithium hydrides
is_a: CHEBI:37760

[Term]
id: CHEBI:30146
name: lithium hydride
def: "An alkali metal hydride where the metal is specified as lithium." []
synonym: "lithium hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiH" RELATED [IUPAC:]
synonym: "Lithium monohydride" RELATED [ChemIDplus:]
synonym: "[LiH]" RELATED [IUPAC:]
synonym: "hydridolithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrure de lithium" RELATED [NIST Chemistry WebBook:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50088

[Term]
id: CHEBI:30148
name: hydridolithate(1-)
def: "A lithium hydride that has formula HLi." []
synonym: "Lithium hydride anion" RELATED [NIST Chemistry WebBook:]
synonym: "[LiH](-)" RELATED [ChEBI:]
synonym: "LiH(-)" RELATED [IUPAC:]
synonym: "hydridolithate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li.H/q-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQPORAMEHYRKLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50088

[Term]
id: CHEBI:30147
name: hydridolithium(1+)
def: "A lithium hydride that has formula HLi." []
synonym: "LiH(+)" RELATED [IUPAC:]
synonym: "hydridolithium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[LiH](+)" RELATED [ChEBI:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li.H/q+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSOYNNFNUCWPIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50088

[Term]
id: CHEBI:37762
name: alkaline earth hydride
is_a: CHEBI:37761

[Term]
id: CHEBI:33790
name: beryllium hydride
synonym: "beryllium hydrides" RELATED [ChEBI:]
is_a: CHEBI:33782
is_a: CHEBI:37762

[Term]
id: CHEBI:33789
name: tetrahydridoberyllate(2-)
def: "A beryllium hydride that has formula BeH4." []
synonym: "tetrahydridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Be--]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.4H/q-2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBSJAYQRMDVFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33790

[Term]
id: CHEBI:30504
name: hydridoberyllium
def: "A beryllium hydride that has formula BeH." []
synonym: "BeH" RELATED [IUPAC:]
synonym: "[BeH]" RELATED [IUPAC:]
synonym: "beryllium monohydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:]
synonym: "hydridoberyllium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH" RELATED FORMULA [ChEBI:]
synonym: "[Be][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYBCUKQQDUJLQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33790

[Term]
id: CHEBI:30505
name: hydridoberyllium(1+)
def: "A beryllium hydride that has formula BeH." []
synonym: "hydridoberyllium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BeH](+)" RELATED [ChEBI:]
synonym: "BeH(+)" RELATED [IUPAC:]
synonym: "Beryllium hydride cation" RELATED [NIST Chemistry WebBook:]
synonym: "BeH" RELATED FORMULA [ChEBI:]
synonym: "[Be+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H/q+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMHJNSGNHYXBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33790

[Term]
id: CHEBI:30506
name: hydridoberyllate(1-)
def: "A beryllium hydride that has formula BeH." []
synonym: "Beryllium hydride anion" RELATED [NIST Chemistry WebBook:]
synonym: "[BeH](-)" RELATED [ChEBI:]
synonym: "hydridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH(-)" RELATED [IUPAC:]
synonym: "BeH" RELATED FORMULA [ChEBI:]
synonym: "[Be-][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H/q-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYJSQJZDMXOLES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33790

[Term]
id: CHEBI:33787
name: beryllium dihydride
def: "A beryllium hydride that has formula BeH2." []
synonym: "BeH2" RELATED [IUPAC:]
synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:]
synonym: "beryllium dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BeH2]" RELATED [ChEBI:]
synonym: "BeH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Be][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWASOQSEFLDYLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33790

[Term]
id: CHEBI:52625
name: inorganic hydroxy compound
synonym: "inorganic hydroxides" RELATED [ChEBI:]
is_a: CHEBI:24651
is_a: CHEBI:24835

[Term]
id: CHEBI:46736
name: trioxidane
def: "An inorganic hydroxy compound that has formula H2O3." []
synonym: "HOOOH" RELATED [IUPAC:]
synonym: "trioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OOO[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3/c1-3-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSPLKZUTYZBBKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52625

[Term]
id: CHEBI:29791
name: trioxidanyl group
synonym: "trioxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OOOH" RELATED [IUPAC:]
synonym: "HO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30493
name: trioxidanediyl group
synonym: "trioxidanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OOO-" RELATED [IUPAC:]
synonym: "O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:33977
name: metallic base
synonym: "metallic bases" RELATED [ChEBI:]
is_a: CHEBI:52625

[Term]
id: CHEBI:33978
name: alkali metal hydroxide
synonym: "alkali metal hydroxides" RELATED [ChEBI:]
synonym: "alkali metal base" RELATED [ChEBI:]
synonym: "alkali metal bases" RELATED [ChEBI:]
is_a: CHEBI:33977
is_a: CHEBI:33296

[Term]
id: CHEBI:32035
name: potassium hydroxide
def: "An alkali metal hydroxide that has formula HKO." []
synonym: "Potassium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "potash lye" RELATED [ChemIDplus:]
synonym: "Kaliumhydroxid" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxyde de potassium" RELATED [NIST Chemistry WebBook:]
synonym: "potassium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "caustic potash" RELATED [NIST Chemistry WebBook:]
synonym: "potasse caustique" RELATED [NIST Chemistry WebBook:]
synonym: "Aetzkali" RELATED [ChEBI:]
synonym: "KOH" RELATED [IUPAC:]
synonym: "HKO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[K+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWYUFKZDYYNOTN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33978

[Term]
id: CHEBI:33979
name: lithium hydroxide
def: "An alkali metal hydroxide that has formula HLiO." []
synonym: "Lithiumhydroxid" RELATED [ChEBI:]
synonym: "lithium hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "lithium hydroxide anhydrous" RELATED [ChemIDplus:]
synonym: "lithium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiOH" RELATED [IUPAC:]
synonym: "HLiO" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[OH-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMFOQBRAJBCJND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33978

[Term]
id: CHEBI:32145
name: sodium hydroxide
def: "An alkali metal hydroxide that has formula HNaO." []
synonym: "hydroxyde de sodium" RELATED [NIST Chemistry WebBook:]
synonym: "sodium hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "Aetznatron" RELATED [ChEBI:]
synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "soda lye" RELATED [NIST Chemistry WebBook:]
synonym: "caustic soda" RELATED [NIST Chemistry WebBook:]
synonym: "Natriumhydroxid" RELATED [NIST Chemistry WebBook:]
synonym: "Sodium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "soude caustique" RELATED [ChEBI:]
synonym: "NaOH" RELATED [IUPAC:]
synonym: "HNaO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[Na+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEMHJVSKTPXQMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33978

[Term]
id: CHEBI:32108
name: rubidium hydroxide
def: "A rubidium molecular entity that has formula HORb." []
synonym: "EINECS 215-186-0" RELATED [KEGG COMPOUND:]
synonym: "Rubidium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "RbOH" RELATED [IUPAC:]
synonym: "rubidium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium monohydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "HORb" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[Rb+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.Rb/h1H2;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPRMKOQKXYSDML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33978
is_a: CHEBI:37126

[Term]
id: CHEBI:33988
name: caesium hydroxide
def: "A caesium molecular entity that has formula CsHO." []
synonym: "cesium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "CsOH" RELATED [IUPAC:]
synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "CsHO" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[Cs+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cs.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUCVOHYBFXVBRW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33978
is_a: CHEBI:37128

[Term]
id: CHEBI:33989
name: alkaline earth hydroxide
synonym: "alkaline-earth bases" RELATED [ChEBI:]
synonym: "alkaline earth bases" RELATED [ChEBI:]
synonym: "alkaline-earth hydroxides" RELATED [ChEBI:]
synonym: "alkaline earth base" RELATED [ChEBI:]
synonym: "alkaline earth hydroxides" RELATED [ChEBI:]
is_a: CHEBI:33977
is_a: CHEBI:33299

[Term]
id: CHEBI:35149
name: magnesium hydroxide
synonym: "magnesium hydroxides" RELATED [ChEBI:]
is_a: CHEBI:25108
is_a: CHEBI:33989

[Term]
id: CHEBI:6637
name: magnesium dihydroxide
def: "A magnesium hydroxide that has formula H2MgO2." []
synonym: "Magnesiumhydroxid" RELATED [ChEBI:]
synonym: "milk of magnesia" RELATED [NIST Chemistry WebBook:]
synonym: "magnesium hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "magnesium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesia, [Milk of]" RELATED [KEGG COMPOUND:]
synonym: "magnesium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesium hydroxide" RELATED [KEGG COMPOUND:]
synonym: "Mg(OH)2" RELATED [IUPAC:]
synonym: "magnesium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[OH-].[Mg++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTHJTEIRLNZDEV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35149

[Term]
id: CHEBI:35110
name: magnesium monohydroxide
def: "A magnesium hydroxide that has formula HMgO." []
synonym: "magnesium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MgOH" RELATED [IUPAC:]
synonym: "magnesium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "HMgO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Mg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNYOJUYSNFGNDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35149

[Term]
id: CHEBI:35150
name: calcium hydroxide
synonym: "calcium hydroxides" RELATED [ChEBI:]
is_a: CHEBI:33989
is_a: CHEBI:22985

[Term]
id: CHEBI:31341
name: calcium dihydroxide
def: "A calcium hydroxide that has formula H2CaO2." []
synonym: "Calcium hydroxide" RELATED [KEGG COMPOUND:]
synonym: "calcium hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "Kalziumhydroxid" RELATED [ChEBI:]
synonym: "Loeschkalk" RELATED [ChEBI:]
synonym: "Ca(OH)2" RELATED [IUPAC:]
synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "slaked lime" RELATED [NIST Chemistry WebBook:]
synonym: "hydrated lime" RELATED [NIST Chemistry WebBook:]
synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydralime" RELATED [ChemIDplus:]
synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "geloeschter Kalk" RELATED [ChEBI:]
synonym: "H2CaO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CaH2O2" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[OH-].[Ca++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXCZMVOFGPJBDE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35150

[Term]
id: CHEBI:35111
name: calcium monohydroxide
def: "A calcium hydroxide that has formula HCaO." []
synonym: "calcium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "calcium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaOH" RELATED [IUPAC:]
synonym: "calcium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCaO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIZFHUJKFSNWKO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35150

[Term]
id: CHEBI:35151
name: beryllium hydroxide
synonym: "beryllium hydroxides" RELATED [ChEBI:]
is_a: CHEBI:33989

[Term]
id: CHEBI:35102
name: beryllium dihydroxide
def: "A beryllium hydroxide that has formula BeH2O2." []
synonym: "beryllium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "beryllium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be(OH)2" RELATED [IUPAC:]
synonym: "beryllium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH2O2" RELATED FORMULA [ChEBI:]
synonym: "[Be++].[OH-].[OH-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPJWIROQQFWMMK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35151

[Term]
id: CHEBI:35103
name: beryllium monohydroxide
def: "A beryllium hydroxide that has formula BeHO." []
synonym: "beryllium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "beryllium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeOH" RELATED [IUPAC:]
synonym: "BeHO" RELATED FORMULA [ChEBI:]
synonym: "[Be]O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTIMETPJOMYPHC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35151

[Term]
id: CHEBI:35152
name: barium hydroxide
synonym: "barium hydroxides" RELATED [ChEBI:]
is_a: CHEBI:33989

[Term]
id: CHEBI:32592
name: barium dihydroxide
def: "A barium hydroxide that has formula BaH2O2." []
synonym: "Aetzbaryt" RELATED [ChEBI:]
synonym: "caustic baryta" RELATED [NIST Chemistry WebBook:]
synonym: "barium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bariumhydroxid" RELATED [ChEBI:]
synonym: "barium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba(OH)2" RELATED [IUPAC:]
synonym: "barium hydroxide lime" RELATED [ChemIDplus:]
synonym: "BaH2O2" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[OH-].[Ba++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQPZNWPYLFFXCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35152

[Term]
id: CHEBI:35112
name: barium monohydroxide
def: "A barium hydroxide that has formula BaHO." []
synonym: "barium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "barium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BaOH" RELATED [IUPAC:]
synonym: "barium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BaHO" RELATED FORMULA [ChEBI:]
synonym: "O[Ba]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba.H2O/h;1H2/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVYYDFCVPLFOKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35152

[Term]
id: CHEBI:35153
name: strontium hydroxide
synonym: "strontium hydroxides" RELATED [ChEBI:]
is_a: CHEBI:33989
is_a: CHEBI:37131

[Term]
id: CHEBI:35105
name: strontium dihydroxide
def: "A strontium hydroxide that has formula H2O2Sr." []
synonym: "Sr(OH)2" RELATED [IUPAC:]
synonym: "strontium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "H2O2Sr" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[OH-].[Sr++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.Sr/h2*1H2;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUCCCPNEFXQJEL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35153

[Term]
id: CHEBI:35109
name: strontium monohydroxide
def: "A strontium hydroxide that has formula HOSr." []
synonym: "SrOH" RELATED [IUPAC:]
synonym: "strontium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "strontium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSr" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Sr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.Sr/h1H2;/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGDJQLJUGUXYKQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35153

[Term]
id: CHEBI:18219
name: ammonium hydroxide
alt_id: CHEBI:13408
alt_id: CHEBI:7436
alt_id: CHEBI:22535
alt_id: CHEBI:13772
def: "A solution of ammonia in water." []
synonym: "ammoniaque" RELATED [ChEBI:]
synonym: "ammonia aqueous" RELATED [ChemIDplus:]
synonym: "agua de amoniaco" RELATED [ChEBI:]
synonym: "ammonia solution" RELATED [ChemIDplus:]
synonym: "hydroxyde d'ammonium" RELATED [ChEBI:]
synonym: "ammonium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonia water" RELATED [ChemIDplus:]
synonym: "hidroxido de amonio" RELATED [ChEBI:]
synonym: "Ammoniumhydroxid" RELATED [ChEBI:]
synonym: "NH4OH" RELATED [KEGG COMPOUND:]
synonym: "Ammonium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "H4N.HO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[NH4+].[OH-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3N.H2O/h1H3;1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHUUQVKOLVNVRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52625

[Term]
id: CHEBI:24840
name: inorganic sulfate salt
synonym: "inorganic sulfates" RELATED [ChEBI:]
synonym: "inorganic sulfate salts" RELATED [ChEBI:]
is_a: CHEBI:35175
is_a: CHEBI:24835

[Term]
id: CHEBI:51336
name: metal sulfate
def: "Sulfate salts where the cation is a metal ion." []
synonym: "metal sulfates" RELATED [ChEBI:]
is_a: CHEBI:24840

[Term]
id: CHEBI:35176
name: zinc sulfate
def: "A metal sulfate compound having zinc(2+) as the counterion." []
synonym: "ZnSO4" RELATED [IUPAC:]
synonym: "zinc(II) sulfate" RELATED [IUPAC:]
synonym: "zinc sulfate anhydrous" RELATED [ChemIDplus:]
synonym: "zinc sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc sulfate (1:1)" RELATED [ChemIDplus:]
synonym: "zinc(2+) sulfate" RELATED [IUPAC:]
synonym: "zinc sulphate" RELATED [ChemIDplus:]
synonym: "O4SZn" RELATED FORMULA [ChEBI:]
synonym: "[Zn++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWONKYPBYAMBJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51336

[Term]
id: CHEBI:33146
name: vanadyl sulfate
def: "An inorganic sulfate salt that has formula O5SV." []
synonym: "vanadic sulfate" RELATED [ChemIDplus:]
synonym: "vanadin(IV) oxide sulfate" RELATED [ChemIDplus:]
synonym: "oxidovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo[sulfato(2-)-O]-vanadium" RELATED [ChemIDplus:]
synonym: "oxovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo[sulfato(2-)-kappaO]-vanadium" RELATED [ChemIDplus:]
synonym: "vanadium oxide sulphate" RELATED [ChemIDplus:]
synonym: "vanadium oxysulfate" RELATED [ChemIDplus:]
synonym: "O5SV" RELATED FORMULA [ChemIDplus:]
synonym: "O=[V++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUUGYDOQQLOJQA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24840

[Term]
id: CHEBI:33262
name: elemental oxygen
is_a: CHEBI:33259
is_a: CHEBI:25806
is_a: CHEBI:24835

[Term]
id: CHEBI:33263
name: diatomic oxygen
synonym: "O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33262

[Term]
id: CHEBI:15379
name: dioxygen
alt_id: CHEBI:7860
alt_id: CHEBI:30491
alt_id: CHEBI:13416
alt_id: CHEBI:10745
alt_id: CHEBI:23833
alt_id: CHEBI:25366
alt_id: CHEBI:44742
def: "An elemental molecule that has formula O2." []
synonym: "O2" RELATED [IUPAC:]
synonym: "Disauerstoff" RELATED [ChEBI:]
synonym: "dioxygene" RELATED [ChEBI:]
synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OO]" RELATED [MolBase:]
synonym: "Oxygen" RELATED [KEGG COMPOUND:]
synonym: "O2" RELATED [KEGG COMPOUND:]
synonym: "molecular oxygen" RELATED [ChEBI:]
synonym: "OXYGEN MOLECULE" RELATED [PDBeChem:]
synonym: "O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33263
relationship: is_conjugate_base_of CHEBI:29793
is_a: CHEBI:25362

[Term]
id: CHEBI:26689
name: singlet dioxygen
def: "A dioxygen that has formula O2." []
synonym: "(1)O2" RELATED [ChEBI:]
synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "O=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26523
is_a: CHEBI:15379

[Term]
id: CHEBI:27140
name: triplet dioxygen
def: "A dioxygen that has formula O2." []
synonym: "dioxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(O2)(..)" RELATED [ChEBI:]
synonym: "(O2)(2.)" RELATED [IUPAC:]
synonym: "dioxidanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "triplet molecular oxygen" RELATED [IUPAC:]
synonym: "O2(2.)" RELATED [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O][O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15379

[Term]
id: CHEBI:29371
name: dioxygen(2+)
def: "A diatomic oxygen that has formula O2." []
synonym: "dioxygen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O2](2+)" RELATED [ChEBI:]
synonym: "O2(2+)" RELATED [IUPAC:]
synonym: "dioxidanebis(ylium)" RELATED [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O+]#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIWXMCONPJOXBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33263

[Term]
id: CHEBI:44785
name: peroxide
alt_id: CHEBI:44782
alt_id: CHEBI:29370
def: "A diatomic oxygen that has formula O2." []
synonym: "PEROXIDE ION" RELATED [PDBeChem:]
synonym: "dioxidanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxide" EXACT [IUPAC:]
synonym: "dioxide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O2](2-)" RELATED [ChEBI:]
synonym: "O2(2-)" RELATED [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANAIPYUSIMHBEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33263

[Term]
id: CHEBI:33264
name: monoatomic oxygen
synonym: "atomic oxygen" RELATED [ChEBI:]
synonym: "O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33262
is_a: CHEBI:33238

[Term]
id: CHEBI:29194
name: monooxygen
def: "A monoatomic oxygen that has formula O." []
synonym: "monooxygen" EXACT [IUPAC:]
synonym: "atomic oxygen" RELATED [NIST Chemistry WebBook:]
synonym: "monooxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen atom" RELATED [IUPAC:]
synonym: "O(2.)" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33264

[Term]
id: CHEBI:29356
name: oxide(2-)
def: "A monoatomic oxygen that has formula O." []
synonym: "O(2-)" RELATED [IUPAC:]
synonym: "oxide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxide" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHKZTVQIVOEVFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33264

[Term]
id: CHEBI:33265
name: triatomic oxygen
is_a: CHEBI:33262

[Term]
id: CHEBI:25812
name: ozone
def: "A triatomic oxygen that has formula O3." []
synonym: "O3" RELATED [IUPAC:]
synonym: "O3" RELATED [ChEBI:]
synonym: "ozone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trisauerstoff" RELATED [ChEBI:]
synonym: "[OO2]" RELATED [MolBase:]
synonym: "Ozon" RELATED [ChEBI:]
synonym: "ozono" RELATED [ChEBI:]
synonym: "trioxygene" RELATED [ChEBI:]
synonym: "trioxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "ozone" EXACT [ChEBI:]
synonym: "O3" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O-][O+]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O3/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBENFWSGALASAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26523
is_a: CHEBI:25362
is_a: CHEBI:33265

[Term]
id: CHEBI:33260
name: elemental hydrogen
is_a: CHEBI:33259
is_a: CHEBI:33608
is_a: CHEBI:24835

[Term]
id: CHEBI:18276
name: dihydrogen
alt_id: CHEBI:13350
alt_id: CHEBI:25363
alt_id: CHEBI:5785
def: "An elemental hydrogen that has formula H2." []
synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2" RELATED [IUPAC:]
synonym: "dihydrogen" EXACT [ChEBI:]
synonym: "molecular hydrogen" RELATED [ChEBI:]
synonym: "H2" RELATED [KEGG COMPOUND:]
synonym: "Hydrogen" RELATED [KEGG COMPOUND:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[H][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33260
is_a: CHEBI:25362

[Term]
id: CHEBI:29299
name: diprotium
def: "A dihydrogen that has formula H2." []
synonym: "diprotium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1)H2" RELATED [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[1H][1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+0H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-HXFQMGJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18276

[Term]
id: CHEBI:29294
name: dideuterium
def: "A dihydrogen that has formula D2." []
synonym: "(2)H2" RELATED [IUPAC:]
synonym: "D2" RELATED [IUPAC:]
synonym: "dideuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deuterium" RELATED [NIST Chemistry WebBook:]
synonym: "D2" RELATED FORMULA [ChEBI:]
synonym: "[2H][2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+1D" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-VVKOMZTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18276

[Term]
id: CHEBI:29298
name: ditritium
def: "A dihydrogen that has formula T2." []
synonym: "T2" RELATED [IUPAC:]
synonym: "ditritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3)H2" RELATED [IUPAC:]
synonym: "Tritium" RELATED [ChemIDplus:]
synonym: "T2" RELATED FORMULA [ChEBI:]
synonym: "[3H][3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H/i1+2T" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-JMRXTUGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18276

[Term]
id: CHEBI:33251
name: monoatomic hydrogen
def: "An elemental hydrogen that has formula H." []
synonym: "atomic hydrogen" RELATED [ChEBI:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:33260

[Term]
id: CHEBI:29235
name: hydrogen(.)
def: "A monoatomic hydrogen that has formula H." []
synonym: "H(.)" RELATED [IUPAC:]
synonym: "monohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33251

[Term]
id: CHEBI:29305
name: protium(.)
def: "A hydrogen(.) that has formula H." []
synonym: "protium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoprotium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1)H(.)" RELATED [IUPAC:]
synonym: "p(+)e(-)" RELATED [IUPAC:]
synonym: "hydrogen radical" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogen atom" RELATED [NIST Chemistry WebBook:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29235

[Term]
id: CHEBI:29303
name: deuterium(.)
def: "A hydrogen(.) that has formula D." []
synonym: "D(.)" RELATED [IUPAC:]
synonym: "deuterium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "d(+)e(-)" RELATED [IUPAC:]
synonym: "monodeuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)H(.)" RELATED [IUPAC:]
synonym: "atomic deuterium" RELATED [ChemIDplus:]
synonym: "deuterium atom" RELATED [NIST Chemistry WebBook:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29235

[Term]
id: CHEBI:29304
name: tritium(.)
def: "A hydrogen(.) that has formula T." []
synonym: "tritium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "T(.)" RELATED [IUPAC:]
synonym: "(3)H(.)" RELATED [IUPAC:]
synonym: "monotritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "t(+)e(-)" RELATED [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29235

[Term]
id: CHEBI:29239
name: hydride
def: "The general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." []
synonym: "hydrogen anion" RELATED [NIST Chemistry WebBook:]
synonym: "hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(-)" RELATED [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33251

[Term]
id: CHEBI:29301
name: deuteride
def: "A hydride that has formula D." []
synonym: "Deuterium anion" RELATED [NIST Chemistry WebBook:]
synonym: "D(-)" RELATED [IUPAC:]
synonym: "deuteride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)H(-)" RELATED [IUPAC:]
synonym: "d(+)(e(-))2" RELATED [IUPAC:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/q-1/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29239

[Term]
id: CHEBI:29302
name: tritide
def: "A hydride that has formula T." []
synonym: "tritide" EXACT IUPAC_NAME [IUPAC:]
synonym: "t(+)(e(-))2" RELATED [IUPAC:]
synonym: "T(-)" RELATED [IUPAC:]
synonym: "(3)H(-)" RELATED [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/q-1/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29239

[Term]
id: CHEBI:29300
name: protide
def: "A hydride that has formula H." []
synonym: "(1)H(-)" RELATED [IUPAC:]
synonym: "p(+)(e(-))2" RELATED [IUPAC:]
synonym: "protide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H/q-1/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29239

[Term]
id: CHEBI:48237
name: hydrido group
synonym: "H-" RELATED [IUPAC:]
synonym: "-H" RELATED [IUPAC:]
synonym: "hydrido" EXACT IUPAC_NAME [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48238
name: mu-hydrido group
synonym: "mu-hydrido" EXACT IUPAC_NAME [IUPAC:]
synonym: "-H-" RELATED [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30479
name: trihydrogen(1+)
def: "An elemental hydrogen that has formula H3." []
synonym: "trihydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3(+)" RELATED [IUPAC:]
synonym: "[H3](+)" RELATED [ChEBI:]
synonym: "H3+" RELATED [NIST Chemistry WebBook:]
synonym: "H3" RELATED FORMULA [ChEBI:]
synonym: "[H][H+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLPJNYQVKBMAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33260

[Term]
id: CHEBI:33628
name: elemental aluminium
synonym: "elemental aluminum" RELATED [ChEBI:]
is_a: CHEBI:33259
is_a: CHEBI:33620
is_a: CHEBI:24835

[Term]
id: CHEBI:33627
name: monoatomic aluminium
synonym: "atomic aluminium" RELATED [ChEBI:]
synonym: "atomic aluminum" RELATED [ChEBI:]
synonym: "Al" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:33628

[Term]
id: CHEBI:33629
name: aluminium(0)
def: "An elemental aluminium that has formula Al." []
synonym: "Aln" RELATED [IUPAC:]
synonym: "Al(0)" RELATED [ChEBI:]
synonym: "aluminium(0)" EXACT [IUPAC:]
synonym: "aluminum metal" RELATED [NIST Chemistry WebBook:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33628

[Term]
id: CHEBI:33630
name: diatomic aluminium
synonym: "diatomic aluminum" RELATED [ChEBI:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33628
is_a: CHEBI:33736

[Term]
id: CHEBI:30116
name: dialuminium
def: "A diatomic aluminium that has formula Al2." []
synonym: "dialuminum" RELATED [NIST Chemistry WebBook:]
synonym: "dialuminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2" RELATED [IUPAC:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al]#[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSDQMOYYLXMEPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33630

[Term]
id: CHEBI:30117
name: dialuminide(1-)
def: "A diatomic aluminium that has formula Al2." []
synonym: "dialuminide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2(-)" RELATED [IUPAC:]
synonym: "[Al2](-)" RELATED [ChEBI:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al+]=[Al--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Al.H/q-2;+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKKDTUVJHBFUBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33630

[Term]
id: CHEBI:33621
name: dialuminium(1+)
def: "A diatomic aluminium that has formula Al2." []
synonym: "[Al2](+)" RELATED [ChEBI:]
synonym: "Al2(+)" RELATED [ChEBI:]
synonym: "dialuminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al]=[Al+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Al/q;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTMHZEODMLVFLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33630

[Term]
id: CHEBI:33631
name: triatomic aluminium
synonym: "triatomic aluminum" RELATED [ChEBI:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33628
is_a: CHEBI:33736

[Term]
id: CHEBI:36068
name: cyclo-trialuminium
def: "A triatomic aluminium that has formula Al3." []
synonym: "trialuminum" RELATED [ChEBI:]
synonym: "cyclo-trialuminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al3" RELATED [ChEBI:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
synonym: "[Al]1[Al]=[Al]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQKXUNYYCYYKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33631

[Term]
id: CHEBI:36070
name: cyclo-trialuminide(1-)
def: "A triatomic aluminium that has formula Al3." []
synonym: "Al3(-)" RELATED [IUPAC:]
synonym: "cyclo-trialuminide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
synonym: "[Al]1=[Al-]=[Al]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Al/q;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAFPKZVKJOBAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33631

[Term]
id: CHEBI:36071
name: cyclo-trialuminium(1+)
def: "A triatomic aluminium that has formula Al3." []
synonym: "cyclo-trialuminium(1+)" EXACT [ChEBI:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
synonym: "[Al+]1[Al]=[Al]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Al/q;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQABLCVSFLKBHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33631

[Term]
id: CHEBI:33632
name: tetraatomic aluminium
synonym: "tetraatomic aluminum" RELATED [ChEBI:]
synonym: "Al4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33628
is_a: CHEBI:33736

[Term]
id: CHEBI:33633
name: tetrahedro-tetraaluminium
def: "A tetraatomic aluminium that has formula Al4." []
synonym: "tetrahedro-tetraaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Td-(13)-Delta(4)-closo]tetraaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al4" RELATED FORMULA [ChEBI:]
synonym: "[Al]12[Al]3[Al]1[Al]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNMYONCUJKMNBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33632

[Term]
id: CHEBI:35905
name: cyclo-tetraaluminide(2-)
def: "A tetraatomic aluminium that has formula Al4." []
synonym: "quadro-tetraaluminide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al4" RELATED FORMULA [ChEBI:]
synonym: "[al]1[al][al--][al]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Al/q;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNMSQLGJRVTRQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33632
is_a: CHEBI:33660

[Term]
id: CHEBI:33609
name: elemental boron
synonym: "boron" RELATED [NIST Chemistry WebBook:]
synonym: "trona elemental boron" RELATED [NIST Chemistry WebBook:]
is_a: CHEBI:22916
is_a: CHEBI:33259
is_a: CHEBI:24835

[Term]
id: CHEBI:33610
name: monoatomic boron
synonym: "B" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:33609

[Term]
id: CHEBI:30167
name: boride(3-)
def: "A monoatomic boron that has formula B." []
synonym: "boride" RELATED [IUPAC:]
synonym: "B(3-)" RELATED [IUPAC:]
synonym: "boride(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B-3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXUAMGWCVYZOLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33610

[Term]
id: CHEBI:33611
name: dodecaboron
def: "A polyboron cluster that has formula B12." []
synonym: "icosahedro-dodecaboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ih-(1551)-Delta(20)-closo]-dodecaboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "B12" RELATED FORMULA [ChEBI:]
synonym: "[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]822[B]933[B]%1045[B]6123" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11" RELATED InChI [ChEBI:]
synonym: "InChIKey=IETQMFJBTNNARX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33609
is_a: CHEBI:33735

[Term]
id: CHEBI:50252
name: octacontaboron
def: "An elemental boron that has formula B80." []
synonym: "boron buckyball" RELATED [ChEBI:]
synonym: "octacontaboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "B80" RELATED FORMULA [ChEBI:]
synonym: "[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJOUINPVAACZEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33609

[Term]
id: CHEBI:51706
name: dodecaboride(2-)
synonym: "[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]557[B]23([B-]8915)[B-]%10467" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLCRMYZWTMTCKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33609
is_a: CHEBI:33735

[Term]
id: CHEBI:51708
name: diatomic boron
is_a: CHEBI:33609

[Term]
id: CHEBI:51707
name: diboron
def: "A diatomic boron that has formula B2." []
synonym: "B2" RELATED [IUPAC:]
synonym: "boron" RELATED [NIST Chemistry WebBook:]
synonym: "diboryne" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2" RELATED FORMULA [ChEBI:]
synonym: "B#B" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOCHARZZJNPSEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51708

[Term]
id: CHEBI:51709
name: diboron(4+)
def: "A diatomic boron that has formula B2." []
synonym: "[B2](4+)" RELATED [ChEBI:]
synonym: "diboron(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2(4+)" RELATED [IUPAC:]
synonym: "B2" RELATED FORMULA [ChEBI:]
synonym: "[B++][B++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2/c1-2/q+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKLOYUWGBHSXTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51708

[Term]
id: CHEBI:33465
name: elemental pnictogen
synonym: "elemental pnictogens" RELATED [ChEBI:]
synonym: "elemental pnictogen" EXACT [ChEBI:]
is_a: CHEBI:33259
is_a: CHEBI:33302
is_a: CHEBI:24835

[Term]
id: CHEBI:33267
name: elemental nitrogen
is_a: CHEBI:33465
is_a: CHEBI:51143

[Term]
id: CHEBI:33266
name: diatomic nitrogen
synonym: "N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33267

[Term]
id: CHEBI:29277
name: dinitride(2-)
def: "A diatomic nitrogen that has formula N2." []
synonym: "dinitride(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2(2-)" RELATED [IUPAC:]
synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZZJUZUZJRQHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33266
relationship: is_conjugate_base_of CHEBI:30103

[Term]
id: CHEBI:29278
name: dinitride(4-)
def: "A diatomic nitrogen that has formula N2." []
synonym: "dinitride(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2(4-)" RELATED [IUPAC:]
synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "[N--][N--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXMOGIXOTMNDOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33266
relationship: is_conjugate_base_of CHEBI:30104

[Term]
id: CHEBI:17997
name: dinitrogen
alt_id: CHEBI:14660
alt_id: CHEBI:13388
alt_id: CHEBI:43128
alt_id: CHEBI:7593
alt_id: CHEBI:25365
def: "An elemental molecule that has formula N2." []
synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED [IUPAC:]
synonym: "N#N" RELATED [ChEBI:]
synonym: "Nitrogen" RELATED [KEGG COMPOUND:]
synonym: "N2" RELATED [KEGG COMPOUND:]
synonym: "molecular nitrogen" RELATED [ChEBI:]
synonym: "N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33266
relationship: is_conjugate_base_of CHEBI:30102
is_a: CHEBI:25362

[Term]
id: CHEBI:29275
name: dinitrogen(2+)
def: "A diatomic nitrogen that has formula N2." []
synonym: "dinitrogen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2(2+)" RELATED [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "N#[N++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2/c1-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYFKRGCHLWERIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33266

[Term]
id: CHEBI:33268
name: monoatomic nitrogen
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33267
is_a: CHEBI:33238

[Term]
id: CHEBI:29240
name: nitride(3-)
def: "A monoatomic nitrogen that has formula N." []
synonym: "nitride(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitride" RELATED [IUPAC:]
synonym: "N(3-)" RELATED [IUPAC:]
synonym: "azanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
synonym: "[N-3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWXTWZIUMCFMSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33268

[Term]
id: CHEBI:29351
name: nitrogen(.)
def: "A monoatomic nitrogen that has formula N." []
synonym: "nitrogen radical" RELATED [NIST Chemistry WebBook:]
synonym: "atomic nitrogen" RELATED [ChemIDplus:]
synonym: "N(.)" RELATED [IUPAC:]
synonym: "mononitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen atom" RELATED [NIST Chemistry WebBook:]
synonym: "N" RELATED FORMULA [ChEBI:]
synonym: "[N]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJGQUHMNIGDVPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33268

[Term]
id: CHEBI:35108
name: triatomic nitrogen
synonym: "N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33267

[Term]
id: CHEBI:36868
name: hexaatomic nitrogen
synonym: "N6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33267

[Term]
id: CHEBI:36869
name: hexazine
def: "A hexaatomic nitrogen that has formula N6." []
synonym: "hexaazabenzene" RELATED [ChEBI:]
synonym: "hexazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6" RELATED FORMULA [ChEBI:]
synonym: "n1nnnnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N6/c1-2-4-6-5-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRBKSJIXFZPPGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36868
is_a: CHEBI:36913

[Term]
id: CHEBI:33464
name: elemental phosphorus
is_a: CHEBI:33465
is_a: CHEBI:26082

[Term]
id: CHEBI:33466
name: monoatomic phosphorus
synonym: "atomic phosphorus" RELATED [ChEBI:]
synonym: "P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33464
is_a: CHEBI:33238

[Term]
id: CHEBI:30207
name: phosphorus(.)
def: "A monoatomic phosphorus that has formula P." []
synonym: "P(.)" RELATED [IUPAC:]
synonym: "phosphorus atom" RELATED [NIST Chemistry WebBook:]
synonym: "monophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33466

[Term]
id: CHEBI:33468
name: phosphide(3-)
def: "A monoatomic phosphorus that has formula P." []
synonym: "phosphanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(-)" RELATED [IUPAC:]
synonym: "phosphide" RELATED [ChemIDplus:]
synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P-3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZTWZIMSKAGPSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33466

[Term]
id: CHEBI:33475
name: diatomic phosphorus
synonym: "P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33464

[Term]
id: CHEBI:33472
name: diphosphorus
def: "A diatomic phosphorus that has formula P2." []
synonym: "diphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "P#P" RELATED [ChEBI:]
synonym: "P2" RELATED [IUPAC:]
synonym: "diphosphyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus dimer" RELATED [NIST Chemistry WebBook:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "P#P" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOBPTJZYDGNHLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33475

[Term]
id: CHEBI:33479
name: diphosphide(2-)
def: "A diatomic phosphorus that has formula P2." []
synonym: "P2(2-)" RELATED [IUPAC:]
synonym: "[P2](2-)" RELATED [ChEBI:]
synonym: "diphosphide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P=P(2-)" RELATED [ChEBI:]
synonym: "diphosphenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "[P-]=[P-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYXBLQSKEWOSAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33475

[Term]
id: CHEBI:35894
name: tetraatomic phosphorus
synonym: "P4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33464

[Term]
id: CHEBI:35895
name: tetraphosphorus
def: "A tetraatomic phosphorus that has formula P4." []
synonym: "phosphorus tetraatomic molecule" RELATED [ChemIDplus:]
synonym: "tetraatomic phosphorus" RELATED [ChemIDplus:]
synonym: "molecular phosphorus" RELATED [ChemIDplus:]
synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "P4" RELATED [NIST Chemistry WebBook:]
synonym: "tetraphosphorus" EXACT [IUPAC:]
synonym: "phosphorus tetramer" RELATED [NIST Chemistry WebBook:]
synonym: "tetrameric phosphorus" RELATED [ChemIDplus:]
synonym: "tetrahedro-tetraphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "white phosphorus" RELATED [ChemIDplus:]
synonym: "phosphorus" RELATED [NIST Chemistry WebBook:]
synonym: "P4" RELATED FORMULA [ChEBI:]
synonym: "p12p3p1p23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBSZRRSYVTXPNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35894

[Term]
id: CHEBI:35898
name: tetraphosphorus(1+)
def: "A tetraatomic phosphorus that has formula P4." []
synonym: "P4(+)" RELATED [NIST Chemistry WebBook:]
synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahedro-tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P4](+)" RELATED [ChEBI:]
synonym: "P4" RELATED FORMULA [ChEBI:]
synonym: "[P+]12p3p1p23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPTMHAAYCORNKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35894

[Term]
id: CHEBI:35826
name: elemental arsenic
is_a: CHEBI:22632
is_a: CHEBI:33465

[Term]
id: CHEBI:35827
name: monoatomic arsenic
synonym: "atomic arsenic" RELATED [ChEBI:]
synonym: "As" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35826

[Term]
id: CHEBI:29752
name: arsenide(3-)
def: "A monoatomic arsenic that has formula As." []
synonym: "arsenide(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "As(3-)" RELATED [IUPAC:]
synonym: "arsenide" RELATED [IUPAC:]
synonym: "arsanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As-3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVBJMPGOALGYQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35827

[Term]
id: CHEBI:35828
name: arsenic(3+)
def: "A monoatomic arsenic that has formula As." []
synonym: "arsenic(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "As(3+)" RELATED [IUPAC:]
synonym: "arsenic(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As/q+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LULLIKNODDLMDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35827

[Term]
id: CHEBI:35829
name: arsenic(5+)
def: "A monoatomic arsenic that has formula As." []
synonym: "As(5+)" RELATED [ChEBI:]
synonym: "arsenic(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As+5]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As/q+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAYXDMNJJFVXCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35827

[Term]
id: CHEBI:35831
name: diatomic arsenic
synonym: "As2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35826

[Term]
id: CHEBI:35830
name: diarsenic
def: "A diatomic arsenic that has formula As2." []
synonym: "As2" RELATED [IUPAC:]
synonym: "diarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic dimer" RELATED [NIST Chemistry WebBook:]
synonym: "As#As" RELATED [ChEBI:]
synonym: "As2" RELATED FORMULA [ChEBI:]
synonym: "[As]#[As]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFCZHQLUEDCQKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35831

[Term]
id: CHEBI:35869
name: diarsenic(1+)
def: "A diatomic arsenic that has formula As2." []
synonym: "[As2](+)" RELATED [ChEBI:]
synonym: "diarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "As2(+)" RELATED [IUPAC:]
synonym: "As2" RELATED FORMULA [ChEBI:]
synonym: "[As]#[As+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIVCFMLFAMWTJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35831

[Term]
id: CHEBI:35832
name: triatomic arsenic
synonym: "As3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35826

[Term]
id: CHEBI:35836
name: cyclo-triarsenic
def: "A triatomic arsenic that has formula As3." []
synonym: "triangulo-triarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "As3" RELATED FORMULA [ChEBI:]
synonym: "[As]1[As]=[As]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As3/c1-2-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBZYKQJVGNFPHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35832

[Term]
id: CHEBI:35833
name: tetraatomic arsenic
synonym: "As4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35826

[Term]
id: CHEBI:35834
name: tetraarsenic
def: "A tetraatomic arsenic that has formula As4." []
synonym: "tetrahedro-tetraarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraarsenic" EXACT [IUPAC:]
synonym: "arsenic tetramer" RELATED [NIST Chemistry WebBook:]
synonym: "As4" RELATED [IUPAC:]
synonym: "As4" RELATED FORMULA [ChEBI:]
synonym: "[As]12[As]3[As]1[As]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYVQXFOBKTWZCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35833

[Term]
id: CHEBI:35835
name: tetraarsenic(1+)
def: "A tetraatomic arsenic that has formula As4." []
synonym: "tetrahedro-tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "As4(+)" RELATED [ChEBI:]
synonym: "[As4](+)" RELATED [ChEBI:]
synonym: "As4" RELATED FORMULA [ChEBI:]
synonym: "[As]12[As]3[As]1[As+]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHDCJBVYMJTAMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35833

[Term]
id: CHEBI:33403
name: elemental sulfur
is_a: CHEBI:33259
is_a: CHEBI:26835
is_a: CHEBI:24835

[Term]
id: CHEBI:33411
name: monoatomic sulfur
synonym: "atomic sulfur" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33403
is_a: CHEBI:33238

[Term]
id: CHEBI:15138
name: sulfide(2-)
def: "A monoatomic sulfur that has formula S." []
synonym: "S(2-)" RELATED [IUPAC:]
synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfide" RELATED [UniProt:]
synonym: "Sulfide" RELATED [ChemIDplus:]
synonym: "sulphide" RELATED [ChEBI:]
synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCKMPCXJQFINFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33411
relationship: is_conjugate_base_of CHEBI:29919

[Term]
id: CHEBI:33412
name: diatomic sulfur
synonym: "S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33403

[Term]
id: CHEBI:29396
name: disulfide(2-)
def: "A diatomic sulfur that has formula S2." []
synonym: "disulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S2](2-)" RELATED [ChEBI:]
synonym: "disulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2(2-)" RELATED [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "[S-][S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWVRJZXYUQBNHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33412
relationship: is_conjugate_base_of CHEBI:30604

[Term]
id: CHEBI:29387
name: disulfur
def: "A diatomic sulfur that has formula S2." []
synonym: "S2" RELATED [IUPAC:]
synonym: "sulfur dimer" RELATED [NIST Chemistry WebBook:]
synonym: "disulphur" RELATED [ChEBI:]
synonym: "disulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dischwefel" RELATED [ChEBI:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "S=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAHNFPMIPQKPPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33412

[Term]
id: CHEBI:33413
name: triatomic sulfur
synonym: "S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33403

[Term]
id: CHEBI:29388
name: trisulfur
def: "A triatomic sulfur that has formula S3." []
synonym: "trisulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "S3" RELATED [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S=S=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S3/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVSDADJBGGUCLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33413

[Term]
id: CHEBI:29398
name: trisulfide(2-)
def: "A triatomic sulfur that has formula S3." []
synonym: "trisulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S3](2-)" RELATED [IUPAC:]
synonym: "trisulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SSS](2-)" RELATED [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "[S-]S[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S3/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33413
relationship: is_conjugate_base_of CHEBI:30609

[Term]
id: CHEBI:29400
name: trisulfur(2+)
def: "A triatomic sulfur that has formula S3." []
synonym: "trisulfur(2+)" EXACT [IUPAC:]
synonym: "[S3](2+)" RELATED [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S=[S+]#[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S3/c1-3-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJOYLBCIKCATDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33413

[Term]
id: CHEBI:33414
name: tetraatomic sulfur
synonym: "S4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33403

[Term]
id: CHEBI:29401
name: tetrasulfur
def: "A tetraatomic sulfur that has formula S4." []
synonym: "S4" RELATED [IUPAC:]
synonym: "tetrasulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "S=S=S=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S4/c1-3-4-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOOGPFMMGKCAGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33414

[Term]
id: CHEBI:29403
name: tetrasulfide(2-)
def: "A tetraatomic sulfur that has formula S4." []
synonym: "[S4](2-)" RELATED [IUPAC:]
synonym: "[SSSS](2-)" RELATED [IUPAC:]
synonym: "tetrasulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrasulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "[S-]SS[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S4/c1-3-4-2/h1-2H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33414
relationship: is_conjugate_base_of CHEBI:30610

[Term]
id: CHEBI:29402
name: tetrasulfur(2+)
def: "A tetraatomic sulfur that has formula S4." []
synonym: "[S4](2+)" RELATED [IUPAC:]
synonym: "S4(2+)" RELATED [IUPAC:]
synonym: "tetrasulfur(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "S=[S+][S+]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S4/c1-3-4-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTPMRTYPKXIHPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33414

[Term]
id: CHEBI:33401
name: cyclotetrasulfur
def: "A tetraatomic sulfur that has formula S4." []
synonym: "tetrathietane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrasulfur" RELATED [NIST Chemistry WebBook:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "S1SSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S4/c1-2-4-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWWQJUISNMIVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33414

[Term]
id: CHEBI:29385
name: cyclooctasulfur
def: "A homomonocyclic compound that has formula S8." []
synonym: "octasulfur" RELATED [NIST Chemistry WebBook:]
synonym: "S8" RELATED [IUPAC:]
synonym: "cyclooctasulfur" EXACT [ChemIDplus:]
synonym: "octathiocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "S8" RELATED FORMULA [ChEBI:]
synonym: "S1SSSSSSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLQNHALFVCURHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33403
is_a: CHEBI:36913

[Term]
id: CHEBI:17909
name: polysulfur
alt_id: CHEBI:9350
alt_id: CHEBI:15141
synonym: "sulphur" RELATED [ChEBI:]
synonym: "Sn" RELATED [IUPAC:]
synonym: "sulfur, homopolymer" RELATED [ChemIDplus:]
synonym: "polysulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfur" RELATED [KEGG COMPOUND:]
synonym: "S" RELATED [KEGG COMPOUND:]
synonym: "Sulfur, precipitated" RELATED [KEGG COMPOUND:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33403

[Term]
id: CHEBI:50496
name: pentaatomic sulfur
synonym: "S5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33403

[Term]
id: CHEBI:29386
name: cyclopentasulfur
def: "A pentaatomic sulfur that has formula S5." []
synonym: "pentathiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "S5" RELATED [IUPAC:]
synonym: "S5" RELATED FORMULA [ChEBI:]
synonym: "s1ssss1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S5/c1-2-4-5-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEVHCWHUQVZNMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50496

[Term]
id: CHEBI:45147
name: pentasulfide(2-)
def: "A pentaatomic sulfur that has formula S5." []
synonym: "pentasulfane-1,5-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PENTASULFIDE-SULFUR" RELATED [PDBeChem:]
synonym: "S5" RELATED FORMULA [ChEBI:]
synonym: "[S-]SSS[S-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50496
relationship: is_conjugate_base_of CHEBI:30611

[Term]
id: CHEBI:49637
name: hydrogen atom
alt_id: CHEBI:49636
alt_id: CHEBI:24634
def: "A s-block element atom that has formula H." []
synonym: "hydrogen" RELATED [ChEBI:]
synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wasserstoff" RELATED [ChEBI:]
synonym: "H" RELATED [IUPAC:]
synonym: "hidrogeno" RELATED [ChEBI:]
synonym: "1H" RELATED [IUPAC:]
synonym: "hydrogene" RELATED [ChEBI:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24835
is_a: CHEBI:25585
is_a: CHEBI:33559

[Term]
id: CHEBI:33608
name: hydrogen molecular entity
synonym: "hydrogen molecular entities" RELATED [ChEBI:]
synonym: "hydrogen compounds" RELATED [ChEBI:]
is_a: CHEBI:33674

[Term]
id: CHEBI:33405
name: hydracid
def: "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." []
synonym: "hydracids" RELATED [ChEBI:]
synonym: "hydracid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33608

[Term]
id: CHEBI:18407
name: hydrogen cyanide
alt_id: CHEBI:13362
alt_id: CHEBI:5786
def: "A hydracid that has formula CHN." []
synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CHN]" RELATED [IUPAC:]
synonym: "formonitrile" RELATED [IUPAC:]
synonym: "Blausaeure" RELATED [ChEBI:]
synonym: "hydrocyanic acid" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen cyanide" EXACT [IUPAC:]
synonym: "Cyanwasserstoff" RELATED [NIST Chemistry WebBook:]
synonym: "HCN" RELATED [KEGG COMPOUND:]
synonym: "Hydrogen cyanide" EXACT [KEGG COMPOUND:]
synonym: "CHN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHN/c1-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LELOWRISYMNNSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:17514

[Term]
id: CHEBI:23424
name: cyanides
def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." []
synonym: "cyanides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35352
relationship: has_parent_hydride CHEBI:18407

[Term]
id: CHEBI:18379
name: nitrile
alt_id: CHEBI:13426
alt_id: CHEBI:7584
alt_id: CHEBI:25547
alt_id: CHEBI:13212
alt_id: CHEBI:13660
def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." []
synonym: "nitrile" EXACT [IUPAC:]
synonym: "Nitril" RELATED [ChEBI:]
synonym: "Nitrile" EXACT [KEGG COMPOUND:]
synonym: "R-CN" RELATED [KEGG COMPOUND:]
synonym: "nitriles" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilos" RELATED [IUPAC:]
synonym: "CNR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C#N" RELATED SMILES [ChEBI:]
is_a: CHEBI:23424

[Term]
id: CHEBI:39269
name: fatty nitrile
alt_id: CHEBI:22337
alt_id: CHEBI:35750
is_a: CHEBI:18379

[Term]
id: CHEBI:34446
name: (Z,Z,Z)-octadeca-4,7,10-trienenitrile
def: "The nitrile obtained by formal condensation of (Z,Z,Z)-octadeca-4,7,10-trienoic acid with ammonia." []
synonym: "(4Z,7Z,10Z)-octadeca-4,7,10-trienenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z,Z)-octadeca-4,7,10-trienenitrile" EXACT [ChEBI:]
synonym: "4Z,7Z,10Z-Octadecatrienenitrile" RELATED [KEGG COMPOUND:]
synonym: "C18H29N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC\\C=C/C\\C=C/C\\C=C/CCC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZQMXCVZGSWCLH-ORZIMQNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39269

[Term]
id: CHEBI:38472
name: acetonitrile
alt_id: CHEBI:41432
alt_id: CHEBI:30972
alt_id: CHEBI:22185
def: "A nitrile that has formula C2H3N." []
synonym: "ACETONITRILE" EXACT [PDBeChem:]
synonym: "MeCN" RELATED [IUPAC:]
synonym: "methyl cyanide" RELATED [IUPAC:]
synonym: "cyanomethane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-C#N" RELATED [IUPAC:]
synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "NCMe" RELATED [ChEBI:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N/c1-2-3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:38842
name: (hydroxyimino)(phenyl)acetonitrile
def: "A ketoxime that has formula C8H6N2O." []
synonym: "alpha-(hydroxyimino)benzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "(hydroxyimino)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Hydroxyimino)phenylacetonitrile" RELATED [ChemIDplus:]
synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:]
synonym: "O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJCQFBKIFDVTTR-NTMALXAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983

[Term]
id: CHEBI:38812
name: phoxim
def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." []
synonym: "Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl thiophosphate" RELATED [IUPAC:]
synonym: "alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate" RELATED [ChEBI:]
synonym: "O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate" RELATED [NIST Chemistry WebBook:]
synonym: "C12H15N2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATROHALUCMTWTB-OWBHPGMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:47841
name: acetonitrile oxide
def: "A nitrile oxide that has formula C2H3NO." []
synonym: "acetonitrile oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylidyneazane oxide" RELATED [ChEBI:]
synonym: "(ethylidyneazaniumyl)oxidanide" RELATED [IUPAC:]
synonym: "CH3CNO" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-C#NO" RELATED [ChEBI:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "CC#N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO/c1-2-3-4/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFCUZDIEKKTHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47838

[Term]
id: CHEBI:47842
name: acetonitrile sulfide
def: "A nitrile sulfide that has formula C2H3NS." []
synonym: "CH3-C#NS" RELATED [ChEBI:]
synonym: "acetonitrile sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylidyneazane sulfide" RELATED [ChEBI:]
synonym: "(ethylidyneazaniumyl)sulfanide" RELATED [IUPAC:]
synonym: "C2H3NS" RELATED FORMULA [ChEBI:]
synonym: "CC#N=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NS/c1-2-3-4/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJCAOLMXSYNCIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47839

[Term]
id: CHEBI:39686
name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
is_a: CHEBI:38830

[Term]
id: CHEBI:27982
name: (2-methylphenyl)acetonitrile
alt_id: CHEBI:27025
alt_id: CHEBI:9628
def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group." []
synonym: "2-methylbenzyl cyanide" RELATED [NIST Chemistry WebBook:]
synonym: "(2-methylphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-methylphenylacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Tolylacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "2-Methylbezeneacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "o-Methylbenzyl cyanide" RELATED [KEGG COMPOUND:]
synonym: "o-Tolylacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMGVPDQNPUQRND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:27382
name: 2-thienylacetonitrile
alt_id: CHEBI:26950
alt_id: CHEBI:9541
def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group." []
synonym: "2-(Cyanomethyl)thiophene" RELATED [NIST Chemistry WebBook:]
synonym: "2-thienylacetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiopheneacetonitrile" RELATED [ChemIDplus:]
synonym: "thiophen-2-yl-acetonitrile" RELATED [ChEBI:]
synonym: "2-cyanomethylthiophene" RELATED [ChEBI:]
synonym: "Thiophene-2-acetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "C6H5NS" RELATED FORMULA [ChEBI:]
synonym: "N#CCc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLSHQIDDCJTHAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:26961

[Term]
id: CHEBI:25979
name: phenylacetonitrile
def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." []
synonym: "2-phenylacetonitrile" RELATED [UM-BBD:]
synonym: "benzeneacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-cyanotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-tolunitrile" RELATED [NIST Chemistry WebBook:]
synonym: "benzyl cyanide" RELATED [ChemIDplus:]
synonym: "(cyanomethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:17566
name: indole-3-acetonitrile
alt_id: CHEBI:1559
alt_id: CHEBI:11841
alt_id: CHEBI:24804
def: "An indole that has formula C10H8N2." []
synonym: "3-(cyanomethyl)indole" RELATED [NIST Chemistry WebBook:]
synonym: "1H-indol-3-ylacetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-indolylacetonitrile" RELATED [ChemIDplus:]
synonym: "Indol-3-ylacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "(Indole-3-yl)acetonitrile" RELATED [KEGG COMPOUND:]
synonym: "Indole-3-acetonitrile" EXACT [KEGG COMPOUND:]
synonym: "3-Indoleacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "C10H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:17346
name: 4-chlorophenylacetonitrile
alt_id: CHEBI:20344
alt_id: CHEBI:11977
alt_id: CHEBI:1810
def: "An organochlorine compound that has formula C8H6ClN." []
synonym: "p-chlorobenzyl cyanide" RELATED [NIST Chemistry WebBook:]
synonym: "(4-chlorophenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(p-chlorophenyl)acetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "4-chlorobenzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "4-Chlorobenzyl cyanide" RELATED [KEGG COMPOUND:]
synonym: "4-Chlorophenylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H6ClN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVYMIRMKXZAHRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:18043
name: ricinine
alt_id: CHEBI:26574
alt_id: CHEBI:8853
alt_id: CHEBI:15052
def: "A pyridone that has formula C8H8N2O2." []
synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile" RELATED [ChEBI:]
synonym: "Ricinine" EXACT [KEGG COMPOUND:]
synonym: "C8H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccn(C)c(=O)c1C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PETSAYFQSGAEQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26416
is_a: CHEBI:38183
is_a: CHEBI:18379

[Term]
id: CHEBI:3723
name: citalopram
def: "A 2-benzofuran that has formula C20H21FN2O." []
synonym: "Cipram" RELATED BRAND_NAME [ChemIDplus:]
synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" RELATED [ChemIDplus:]
synonym: "citalopramum" RELATED INN [ChemIDplus:]
synonym: "Lu 10-171" RELATED [ChemIDplus:]
synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitalapram" RELATED [ChemIDplus:]
synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" RELATED [ChemIDplus:]
synonym: "citalopram" RELATED INN [ChemIDplus:]
synonym: "Citalopram" EXACT [KEGG COMPOUND:]
synonym: "C20H21FN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38831
is_a: CHEBI:18379
is_a: CHEBI:37143

[Term]
id: CHEBI:36791
name: (S)-citalopram
def: "A citalopram that has formula C20H21FN2O." []
synonym: "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "S(+)-citalopram" RELATED [ChemIDplus:]
synonym: "escitalopram" RELATED [ChemIDplus:]
synonym: "(S)-citalopram" EXACT [ChemIDplus:]
synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3723

[Term]
id: CHEBI:36792
name: (R)-citalopram
def: "A citalopram that has formula C20H21FN2O." []
synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" RELATED [ChEBI:]
synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3723

[Term]
id: CHEBI:39112
name: bosutinib
def: "A N-methylpiperazine that has formula C26H29Cl2N5O3." []
synonym: "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "SKI-606" RELATED [ChemIDplus:]
synonym: "Bosutinib" EXACT [ChemIDplus:]
synonym: "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile" RELATED [ChemIDplus:]
synonym: "SKI 606" RELATED [ChemIDplus:]
synonym: "C26H29Cl2N5O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:18379
is_a: CHEBI:46845
is_a: CHEBI:46920

[Term]
id: CHEBI:3982
name: cyanopyrazine
def: "A pyrazine that has formula C5H3N3." []
synonym: "Pyrazinenitrile" RELATED [ChemIDplus:]
synonym: "pyrazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrazinonitrile" RELATED [ChemIDplus:]
synonym: "Cyanopyrazine" EXACT [KEGG COMPOUND:]
synonym: "2-Pyrazinecarbonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrazinecarbonitrile" RELATED [ChemIDplus:]
synonym: "2-Cyanopyrazine" RELATED [KEGG COMPOUND:]
synonym: "C5H3N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H3N3" RELATED FORMULA [ChEBI:]
synonym: "N#Cc1cnccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMSVVUSIPKHUMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314
is_a: CHEBI:18379

[Term]
id: CHEBI:46797
name: pyrrolidinecarbonitrile
synonym: "pyrrolidinecarbonitriles" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:18379

[Term]
id: CHEBI:43341
name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
is_a: CHEBI:46920
is_a: CHEBI:46845
is_a: CHEBI:18379
is_a: CHEBI:20706

[Term]
id: CHEBI:43424
name: 9-cyclopentyl-6-\{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}-9H-purine-2-carbonitrile
def: "An aminopurine that has formula C25H32N8O." []
synonym: "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" RELATED [PDBeChem:]
synonym: "NVP-ABJ688" RELATED [PDB:]
synonym: "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" RELATED [ChEBI:]
synonym: "C25H32N8O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWGLHPDSAYQVRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46920
is_a: CHEBI:46845
is_a: CHEBI:22527
is_a: CHEBI:18379

[Term]
id: CHEBI:40255
name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
is_a: CHEBI:18379
is_a: CHEBI:38830

[Term]
id: CHEBI:48394
name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile
is_a: CHEBI:38338
is_a: CHEBI:18379
is_a: CHEBI:37141

[Term]
id: CHEBI:47556
name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile
is_a: CHEBI:48394

[Term]
id: CHEBI:47557
name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile
is_a: CHEBI:48394

[Term]
id: CHEBI:47060
name: 4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile
is_a: CHEBI:18379
is_a: CHEBI:38338
is_a: CHEBI:37141

[Term]
id: CHEBI:45075
name: 7-cyano-7-deazaguanine
alt_id: CHEBI:677358
def: "A pyrrolopyrimidine that has formula C7H5N5O." []
synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Cyano-7-carbaguanine" RELATED [KEGG COMPOUND:]
synonym: "7-Cyano-7-deazaguanine" EXACT [KEGG COMPOUND:]
synonym: "2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE" RELATED [PDBeChem:]
synonym: "7-CN-7-deazaG" RELATED [ChEBI:]
synonym: "7-cyano-7-deazaguanine" EXACT [UniProt:]
synonym: "C7H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMKSMYDYKXQYRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:18379

[Term]
id: CHEBI:47148
name: 4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile
is_a: CHEBI:37141
is_a: CHEBI:18379
is_a: CHEBI:38338

[Term]
id: CHEBI:46180
name: 4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl\}amino)benzonitrile
is_a: CHEBI:18379
is_a: CHEBI:38338

[Term]
id: CHEBI:47634
name: [(2-chloro-5-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino]acetonitrile
is_a: CHEBI:36683
is_a: CHEBI:18379
is_a: CHEBI:38338

[Term]
id: CHEBI:40008
name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
is_a: CHEBI:38769
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:18379

[Term]
id: CHEBI:32444
name: (methylsulfonyl)acetonitrile
def: "A nitrile that has formula C3H5NO2S." []
synonym: "(methylsulfonyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylsulfonylacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "methanesulfonylacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "mesylacetonitrile" RELATED [ChemIDplus:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTRKCAZUSJCQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:50693
name: milrinone
alt_id: CHEBI:6938
alt_id: CHEBI:44019
def: "A bipyridine that has formula C12H9N3O." []
synonym: "milrinone" RELATED INN [ChemIDplus:]
synonym: "2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "milrinonum" RELATED INN [ChemIDplus:]
synonym: "Milrinone" EXACT [KEGG COMPOUND:]
synonym: "1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile" RELATED [ChemIDplus:]
synonym: "milrinona" RELATED INN [ChemIDplus:]
synonym: "C12H9N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:50511

[Term]
id: CHEBI:30064
name: dioxidanedicarbonitrile
def: "An organic peroxide that has formula C2N2O2." []
synonym: "dioxidanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(cyanido--C)oxygen](O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCOOCN" RELATED [IUPAC:]
synonym: "C2N2O2" RELATED FORMULA [ChEBI:]
synonym: "N#COOC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2N2O2/c3-1-5-6-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJFJIUDBNGPBAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:25702

[Term]
id: CHEBI:50567
name: levosimendan
synonym: "Simdax" RELATED BRAND_NAME [DrugBank:]
synonym: "levosimendan" RELATED INN [ChEBI:]
synonym: "({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "levosimendanum" RELATED INN [ChEBI:]
synonym: "levosimendan" RELATED INN [ChEBI:]
synonym: "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38532
is_a: CHEBI:26414
is_a: CHEBI:18379

[Term]
id: CHEBI:6413
name: letrozole
def: "A triazole that has formula C17H11N5." []
synonym: "Femara" RELATED BRAND_NAME [DrugBank:]
synonym: "Letrozol" RELATED [DrugBank:]
synonym: "letrozole" RELATED INN [DrugBank:]
synonym: "Letrozole" EXACT [KEGG COMPOUND:]
synonym: "4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H11N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:18379

[Term]
id: CHEBI:51298
name: acene nitrile
def: "Acenes containing nitrile groups." []
synonym: "cyanoacenes" RELATED [ChEBI:]
synonym: "acene nitriles" RELATED [ChEBI:]
is_a: CHEBI:51269
is_a: CHEBI:18379

[Term]
id: CHEBI:51297
name: acene dinitrile
def: "Acenes containing two nitrile groups." []
synonym: "acene-dinitriles" RELATED [ChEBI:]
synonym: "acene dinitrile" EXACT [ChEBI:]
synonym: "acene dinitriles" RELATED [ChEBI:]
synonym: "dicyanoacenes" RELATED [ChEBI:]
is_a: CHEBI:51298
is_a: CHEBI:51308

[Term]
id: CHEBI:51299
name: acene-2,3-dinitrile
def: "Acenes containing two nitrile groups at the 2 and 3 positions." []
synonym: "2,3-acene-dinitriles" RELATED [ChEBI:]
synonym: "acene-2,3-dinitriles" RELATED [ChEBI:]
synonym: "2,3-dicyanoacenes" RELATED [ChEBI:]
synonym: "acene-2,3-dinitrile" EXACT [ChEBI:]
synonym: "acene-2,3-dicarbonitrile" RELATED [ChEBI:]
is_a: CHEBI:51297

[Term]
id: CHEBI:51300
name: anthracene-2,3-dinitrile
def: "An acene-2,3-dinitrile that has formula C16H8N2." []
synonym: "anthracene-2,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H8N2" RELATED FORMULA [ChEBI:]
synonym: "N#Cc1cc2cc3ccccc3cc2cc1C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H8N2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDOLIEFMOFUAHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51299
is_a: CHEBI:51303

[Term]
id: CHEBI:51301
name: acene-9,10-dinitrile
synonym: "acene-9,10-dinitriles" RELATED [ChEBI:]
synonym: "acene-9,10-dicarbonitrile" RELATED [ChEBI:]
synonym: "9,10-dicyanoacenes" RELATED [ChEBI:]
is_a: CHEBI:51297

[Term]
id: CHEBI:51302
name: anthracene-9,10-dinitrile
def: "An acene-9,10-dinitrile that has formula C16H8N2." []
synonym: "anthracene-9,10-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-dicyanoanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-Dicyanoanthracen" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-anthracenedicarbonitrile" RELATED [ChemIDplus:]
synonym: "C16H8N2" RELATED FORMULA [ChEBI:]
synonym: "N#Cc1c2ccccc2c(C#N)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIOPPFDHKHWJIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51301
is_a: CHEBI:51303

[Term]
id: CHEBI:51303
name: anthracenedinitrile
synonym: "anthracenedicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51297

[Term]
id: CHEBI:51308
name: dinitrile
def: "A dinitrile is a compound containing two nitrile groups." []
synonym: "dinitrile" EXACT [ChEBI:]
synonym: "dinitriles" RELATED [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:52011
name: 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran
def: "A dinitrile that has formula C19H17N3O." []
synonym: "4-(Dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran" EXACT [ChemIDplus:]
synonym: "(2-(2-(4-(Dimethylamino)phenyl)ethenyl)-6-methyl-4H-pyran-4-ylidene)propanedinitrile" RELATED [ChemIDplus:]
synonym: "DCM dye" RELATED [ChEBI:]
synonym: "(2-{2-[4-(dimethylamino)phenyl]ethenyl}-6-methyl-4H-pyran-4-ylidene)malononitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-(p-(Dimethylamino)styryl)-6-methyl-4H-pyran-4-ylidene)malononitrile" RELATED [ChemIDplus:]
synonym: "C19H17N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLYPIBBGWLKELC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51308

[Term]
id: CHEBI:31981
name: periciazine
def: "A hydroxypiperidine that has formula C21H23N3OS." []
synonym: "periciazine" RELATED INN [WHO MedNet:]
synonym: "Propericiazine" RELATED [ChemIDplus:]
synonym: "10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile" RELATED [ChemIDplus:]
synonym: "2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "periciazinum" RELATED INN [WHO MedNet:]
synonym: "10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperocyanomazine" RELATED [ChemIDplus:]
synonym: "2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "periciazine" RELATED INN [WHO MedNet:]
synonym: "Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:]
synonym: "periciazina" RELATED INN [WHO MedNet:]
synonym: "C21H23N3OS" RELATED FORMULA [KEGG DRUG:]
synonym: "OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUALIOATIOESLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:38093
is_a: CHEBI:48590

[Term]
id: CHEBI:51937
name: butyronitrile
def: "A nitrile that has formula C4H7N." []
synonym: "Butyric acid nitrile" RELATED [ChemIDplus:]
synonym: "Propyl cyanide" RELATED [ChEBI:]
synonym: "1-Cyanopropane" RELATED [ChemIDplus:]
synonym: "butanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Propyl cyanide" RELATED [ChEBI:]
synonym: "C4H7N" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:52445
name: tetracyanoquinodimethane
def: "An alicyclic compound that has formula C12H4N4." []
synonym: "TCNQ" RELATED [SUBMITTER:]
synonym: "7,7,8,8-Tetracyanoquinodimethane" RELATED [ChemIDplus:]
synonym: "2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-Cyclohexadiene-delta(sup1alpha:4alpha)dimalononitrile" RELATED [ChemIDplus:]
synonym: "7,7,8,8-Tetracyano-1,4-quinodimethan" RELATED [ChemIDplus:]
synonym: "7,7,8,8-Tetracyano-p-quinodimethane" RELATED [ChemIDplus:]
synonym: "Tetracyano-p-quinodimethane" RELATED [ChemIDplus:]
synonym: "7,7',8,8'-Tetracyanoquinodimethane" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-Cyclohexadiene-1,4-diylidenedimalononitrile" RELATED [ChemIDplus:]
synonym: "2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H4N4" RELATED FORMULA [ChEBI:]
synonym: "N#CC(C#N)=c1ccc(cc1)=C(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCCVSPMFGIFTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33654
is_a: CHEBI:18379

[Term]
id: CHEBI:10102
name: zaleplon
def: "A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position." []
synonym: "3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide" RELATED [ChemIDplus:]
synonym: "zaleplon" RELATED INN [KEGG DRUG:]
synonym: "N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H15N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669
is_a: CHEBI:18379

[Term]
id: CHEBI:2704
name: anastrozole
def: "A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position." []
synonym: "alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile" RELATED [ChemIDplus:]
synonym: "Anastrozol" RELATED [DrugBank:]
synonym: "anastrozole" RELATED INN [KEGG DRUG:]
synonym: "2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:18379

[Term]
id: CHEBI:61397
name: neratinib
def: "A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an ethoxy group at the 7-position." []
synonym: "HKI 272" RELATED [ChemIDplus:]
synonym: "N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:]
synonym: "(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HKI-272" RELATED [ChemIDplus:]
synonym: "neratinib" RELATED INN [KEGG DRUG:]
synonym: "C30H31ClN6O2" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC\\C=C\\CN(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNHPZUKZSNBOSQ-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:18379

[Term]
id: CHEBI:61669
name: 2-methylbutyronitrile
def: "A nitrile formed formally by substitution of a cyano group at C-2 of butane." []
synonym: "2-methylbutyronitrile" EXACT [UniProt:]
synonym: "2-Methylbutanone cyanohydrin" RELATED [ChemIDplus:]
synonym: "s-butyl cyanide" RELATED [ChEBI:]
synonym: "alpha-Methylbutyronitrile" RELATED [ChemIDplus:]
synonym: "2-Cyanobutane" RELATED [ChemIDplus:]
synonym: "sec-butyl cyanide" RELATED [ChEBI:]
synonym: "2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:16267
name: (R)-4-hydroxymandelonitrile beta-D-glucoside
alt_id: CHEBI:9418
alt_id: CHEBI:26862
alt_id: CHEBI:15207
def: "A beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring." []
synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-p-hydroxymandelonitrile-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "Taxiphyllin" RELATED [KEGG COMPOUND:]
synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVLTYOJHPBMILU-GMDXDWKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:18379

[Term]
id: CHEBI:27826
name: (S)-4-hydroxymandelonitrile beta-D-glucoside
alt_id: CHEBI:4475
alt_id: CHEBI:18760
alt_id: CHEBI:407
alt_id: CHEBI:11051
def: "A beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring." []
synonym: "(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" RELATED [ChemIDplus:]
synonym: "(S)-4-Hydroxymandelonitrile beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Dhurrin" RELATED [KEGG COMPOUND:]
synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVLTYOJHPBMILU-YOVYLDAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:18379
is_a: CHEBI:23436

[Term]
id: CHEBI:62823
name: 2-bromo-2-(bromomethyl)pentanedinitrile
def: "An organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2." []
synonym: "1,2-Dibromo-2,4-dicyanobutane" RELATED [ChemIDplus:]
synonym: "2-Bromo-2-(bromomethyl)glutaronitrile" RELATED [ChemIDplus:]
synonym: "Methyldibromoglutaronitrile" RELATED [ChemIDplus:]
synonym: "2-bromo-2-(bromomethyl)pentanedinitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile" RELATED [ChemIDplus:]
synonym: "Bromothalonil" RELATED [ChemIDplus:]
synonym: "2-Bromo-2-bromomethylglutaronitrile" RELATED [ChemIDplus:]
synonym: "Methyldibromo glutaronitrile" RELATED [ChemIDplus:]
synonym: "C6H6Br2N2" RELATED FORMULA [ChEBI:]
synonym: "BrCC(Br)(CCC#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHVLDKHFGIVEIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:37141

[Term]
id: CHEBI:25150
name: prunasin
def: "A cyanogenic glycoside that has formula C14H17NO6." []
synonym: "(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "prunasin" EXACT [ChemIDplus:]
synonym: "mandelonitrile beta-D-glucoside" RELATED [ChEBI:]
synonym: "alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "mandelonitrile glucoside" RELATED [ChemIDplus:]
synonym: "prulaurasin" RELATED [ChemIDplus:]
synonym: "D,L-mandelonitrile-beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "C14H17NO6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-MXNNCRBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:23436
is_a: CHEBI:18379

[Term]
id: CHEBI:27761
name: (S)-prunasin
alt_id: CHEBI:18788
alt_id: CHEBI:426
def: "A prunasin that has formula C14H17NO6." []
synonym: "(2S)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:]
synonym: "L-prunasin" RELATED [ChemIDplus:]
synonym: "(S)-Mandelonitrile beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-YOVYLDAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25150

[Term]
id: CHEBI:17396
name: (R)-prunasin
alt_id: CHEBI:11011
alt_id: CHEBI:353
alt_id: CHEBI:18706
alt_id: CHEBI:36463
def: "A prunasin that has formula C14H17NO6." []
synonym: "prunasin" RELATED [ChemIDplus:]
synonym: "D-prunasin" RELATED [ChemIDplus:]
synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile" RELATED [ChemIDplus:]
synonym: "(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile" RELATED [ChemIDplus:]
synonym: "(R)-Prunasin" EXACT [KEGG COMPOUND:]
synonym: "(R)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:]
synonym: "(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-GMDXDWKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25150

[Term]
id: CHEBI:27613
name: amygdalin
alt_id: CHEBI:2690
alt_id: CHEBI:22537
def: "A gentiobioside that has formula C20H27NO11." []
synonym: "mandelonitrile-beta-gentiobioside" RELATED [ChemIDplus:]
synonym: "[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "amygdaloside" RELATED [ChemIDplus:]
synonym: "Amygdalin" EXACT [KEGG COMPOUND:]
synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUCIJNAGGSZNQT-SWRVSKMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24215

[Term]
id: CHEBI:17019
name: (R)-amygdalin
alt_id: CHEBI:336
alt_id: CHEBI:10997
alt_id: CHEBI:18681
def: "An amygdalin that has formula C20H27NO11." []
synonym: "D-amygdalin" RELATED [ChemIDplus:]
synonym: "D(-)-mandelonitrile-beta-D-gentiobioside" RELATED [ChemIDplus:]
synonym: "D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Amygdaloside" RELATED [KEGG COMPOUND:]
synonym: "(R)-Amygdalin" EXACT [KEGG COMPOUND:]
synonym: "(R)-Laenitrile" RELATED [KEGG COMPOUND:]
synonym: "(-)-D-mandelonitrile beta-D-gentiobioside" RELATED [ChEBI:]
synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUCIJNAGGSZNQT-JHSLDZJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27613
is_a: CHEBI:23436

[Term]
id: CHEBI:28217
name: acrylonitrile
alt_id: CHEBI:2442
alt_id: CHEBI:22217
def: "A nitrile that has formula C3H3N." []
synonym: "cyanure de vinyle" RELATED [ChemIDplus:]
synonym: "nitrile acrylique" RELATED [ChemIDplus:]
synonym: "2-propenenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "Acrylsaeurenitril" RELATED [ChEBI:]
synonym: "Acrylnitril" RELATED [ChemIDplus:]
synonym: "Propenenitrile" RELATED [KEGG COMPOUND:]
synonym: "Vinyl cyanide" RELATED [KEGG COMPOUND:]
synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylonitrile" EXACT [KEGG COMPOUND:]
synonym: "C3H3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18379

[Term]
id: CHEBI:48085
name: allylidyne group
synonym: "allylidyne" RELATED [IUPAC:]
synonym: "CH2=CH-C#" RELATED [IUPAC:]
synonym: "prop-2-en-1-ylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:24730
name: hydroxynitrile
def: "Any nitrile compound which also contains a hydroxy group." []
is_a: CHEBI:18379

[Term]
id: CHEBI:17192
name: 3,5-dibromo-4-hydroxybenzonitrile
alt_id: CHEBI:19898
alt_id: CHEBI:1396
alt_id: CHEBI:11706
def: "The 4-cyano derivative of 2,6-dibromophenol." []
synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dibromo-4-cyanophenol" RELATED [NIST Chemistry WebBook:]
synonym: "bromoxynil" RELATED [ChemIDplus:]
synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG COMPOUND:]
synonym: "C7H3Br2NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58046
is_a: CHEBI:33853
is_a: CHEBI:37141
is_a: CHEBI:24730

[Term]
id: CHEBI:19642
name: 2-hydroxyisobutyronitrile
is_a: CHEBI:24730

[Term]
id: CHEBI:16667
name: (4-hydroxyphenyl)acetonitrile
alt_id: CHEBI:1875
alt_id: CHEBI:20420
alt_id: CHEBI:12015
def: "A hydroxynitrile that has formula C8H7NO." []
synonym: "4-hydroxyphenylacetic acid nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "4-Hydroxybenzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "4-Hydroxybenzylcyanide" RELATED [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylacetonitrile" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxybenzyl cyanide" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24730

[Term]
id: CHEBI:22455
name: alpha-hydroxynitrile
def: "A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group." []
synonym: "alpha-hydroxynitriles" RELATED [ChEBI:]
is_a: CHEBI:24730

[Term]
id: CHEBI:23437
name: cyanohydrin
alt_id: CHEBI:3981
def: "An alpha-hydroxynitrile in which the alpha carbon is further substituted." []
synonym: "cyanohydrins" RELATED [ChEBI:]
synonym: "Cyanohydrin" EXACT [KEGG COMPOUND:]
synonym: "C2HNOR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])([*])C#N" RELATED SMILES [ChEBI:]
is_a: CHEBI:22455

[Term]
id: CHEBI:28740
name: 3,4-Dihydroxymandelonitrile
alt_id: CHEBI:19886
alt_id: CHEBI:1384
is_a: CHEBI:23437

[Term]
id: CHEBI:15348
name: 2-hydroxy-2-methylpropanenitrile
alt_id: CHEBI:13709
alt_id: CHEBI:2399
alt_id: CHEBI:11581
alt_id: CHEBI:22184
alt_id: CHEBI:11597
alt_id: CHEBI:41622
def: "A cyanohydrin that has formula C4H7NO." []
synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG COMPOUND:]
synonym: "Acetone cyanhydrin" RELATED [KEGG COMPOUND:]
synonym: "Acetone cyanohydrin" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:]
synonym: "alpha-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:]
synonym: "2-Methyllactonitrile" RELATED [KEGG COMPOUND:]
synonym: "acetone-cyanohydrin" RELATED [ChEBI:]
synonym: "C4H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23437

[Term]
id: CHEBI:16441
name: linamarin
alt_id: CHEBI:25043
alt_id: CHEBI:6470
alt_id: CHEBI:14512
def: "A beta-D-glucoside that has formula C10H17NO6." []
synonym: "2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cyano-1-methylethyl beta-D-glucoside" RELATED [ChEBI:]
synonym: "Linamarin" EXACT [KEGG COMPOUND:]
synonym: "C10H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLTCHMYAEJEXBT-ZEBDFXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:16910
name: mandelonitrile
alt_id: CHEBI:14573
alt_id: CHEBI:6680
alt_id: CHEBI:25151
def: "A cyanohydrin that has formula C8H7NO." []
synonym: "phenylglycolonitrile" RELATED [ChemIDplus:]
synonym: "alpha-hydroxybenzeneacetonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "mandelic acid nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "mandelonitrile" EXACT [UniProt:]
synonym: "Mandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23437

[Term]
id: CHEBI:18115
name: 4-hydroxymandelonitrile
alt_id: CHEBI:1870
alt_id: CHEBI:20411
alt_id: CHEBI:12009
def: "A cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde." []
synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetonitrile" RELATED [ChEBI:]
synonym: "p-hydroxymandelonitrile" RELATED [ChEBI:]
synonym: "para-hydroxymandelonitrile" RELATED [ChemIDplus:]
synonym: "alpha,4-dihydroxybenzeneacetonitrile" RELATED [ChemIDplus:]
synonym: "hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxybenzaldehyde cyanonhydrin" RELATED [ChEBI:]
synonym: "4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOOOPXDSCKBLFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:16660
name: (S)-4-hydroxymandelonitrile
alt_id: CHEBI:406
alt_id: CHEBI:11053
alt_id: CHEBI:41985
alt_id: CHEBI:18759
def: "A 4-hydroxymandelonitrile that has (S)-configuration." []
synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOOOPXDSCKBLFG-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18115

[Term]
id: CHEBI:18450
name: (R)-mandelonitrile
def: "A mandelonitrile that has formula C8H7NO." []
synonym: "(R)-(+)-mandelonitrile" RELATED [ChEBI:]
synonym: "(+)-mandelonitrile" RELATED [ChEBI:]
synonym: "(R)-mandelonitrile" EXACT [UniProt:]
synonym: "(2R)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-mandelonitrile" RELATED [ChEBI:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16910

[Term]
id: CHEBI:6559
name: lucumin
def: "A disaccharide compound having an (R)-mandelonitrile group at the anomeric position." []
synonym: "(2R)-phenyl{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lucumin" EXACT [KEGG COMPOUND:]
synonym: "Lucumine" RELATED [ChemIDplus:]
synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYYCJNDALLBNEG-DZMQVIFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:24400

[Term]
id: CHEBI:36941
name: (S)-mandelonitrile
alt_id: CHEBI:18491
alt_id: CHEBI:44103
alt_id: CHEBI:425
def: "A mandelonitrile that has formula C8H7NO." []
synonym: "(S)-(-)-mandelonitrile" RELATED [ChEBI:]
synonym: "l-mandelonitrile" RELATED [ChEBI:]
synonym: "(2S)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-mandelonitrile" RELATED [ChEBI:]
synonym: "(S)-MANDELIC ACID NITRILE" RELATED [PDBeChem:]
synonym: "(S)-Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:]
synonym: "(S)-Mandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16910

[Term]
id: CHEBI:60954
name: 2-hydroxy-2-methylbutanenitrile
def: "A cyanohydrin in which the substituents on the alpha carbon are ethyl and methyl." []
synonym: "2-hydroxy-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl ethyl cyanohydrin" RELATED [ChemIDplus:]
synonym: "2-hydroxy-2-cyanobutane" RELATED [ChEBI:]
synonym: "ethyl methyl ketone cyanohydrin" RELATED [ChemIDplus:]
synonym: "butanone cyanohydrin" RELATED [ChemIDplus:]
synonym: "2-hydroxy-2-methylbutyronitrile" RELATED [ChemIDplus:]
synonym: "methyl ethyl ketone cyanohydrin" RELATED [ChemIDplus:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMEHOTODTPXCKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23437

[Term]
id: CHEBI:60908
name: (2R)-2-hydroxy-2-methylbutanenitrile
def: "The (2R)-enantiomer of 2-hydroxy-2-methylbutanenitrile." []
synonym: "(R)-butan-2-one cyanohydrin" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-2-methylbutyronitrile" RELATED [ChEBI:]
synonym: "(2R)-2-hydroxy-2-cyanobutane" RELATED [ChEBI:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@](C)(O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMEHOTODTPXCKT-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60954

[Term]
id: CHEBI:28638
name: Isobutyronitrile
alt_id: CHEBI:24882
alt_id: CHEBI:5991
is_a: CHEBI:18379

[Term]
id: CHEBI:26307
name: propionitrile
is_a: CHEBI:18379

[Term]
id: CHEBI:27415
name: (+-)-2-(4'-isobutylphenyl)propionitrile
alt_id: CHEBI:66
alt_id: CHEBI:18461
def: "A propionitrile that has formula C13H17N." []
synonym: "2-(p-isobutylphenyl)propiononitrile" RELATED [ChEBI:]
synonym: "2-(4-isobutylphenyl)propanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-Isobutylphenyl)propiononitrile" RELATED [ChemIDplus:]
synonym: "(+/-)-2-(4'-Isobutylphenyl)propionitrile" RELATED [KEGG COMPOUND:]
synonym: "C13H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cc1ccc(cc1)C(C)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKQKHWNHCKNYSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26307

[Term]
id: CHEBI:22525
name: aminopropionitrile
synonym: "aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26307

[Term]
id: CHEBI:27959
name: alpha-aminopropionitrile
alt_id: CHEBI:22444
alt_id: CHEBI:10212
def: "An aminopropionitrile that has formula C3H6N2." []
synonym: "2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Aminopropiononitrile" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22525

[Term]
id: CHEBI:50617
name: (S)-alpha-aminopropionitrile
def: "An alpha-aminopropionitrile that has formula C3H6N2." []
synonym: "(2S)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alanine nitrile" RELATED [ChEBI:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27959

[Term]
id: CHEBI:50618
name: (R)-alpha-aminopropionitrile
def: "An alpha-aminopropionitrile that has formula C3H6N2." []
synonym: "D-alanine nitrile" RELATED [ChEBI:]
synonym: "(2R)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27959

[Term]
id: CHEBI:27413
name: beta-aminopropionitrile
alt_id: CHEBI:22831
alt_id: CHEBI:10351
def: "An aminopropionitrile that has formula C3H6N2." []
synonym: "aminopropionitrile" RELATED [ChemIDplus:]
synonym: "3-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-alaninenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "H2NCH2CH2CN" RELATED [NIST Chemistry WebBook:]
synonym: "beta-cyanoethylamine" RELATED [ChemIDplus:]
synonym: "BAPN" RELATED [ChemIDplus:]
synonym: "beta-aminoethyl cyanide" RELATED [EBI Industry Programme:]
synonym: "2-cyanoethylamine" RELATED [ChemIDplus:]
synonym: "3-aminopropionitrile" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Aminopropionitrile" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopropiononitrile" RELATED [KEGG COMPOUND:]
synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22525

[Term]
id: CHEBI:48819
name: cyano group
alt_id: CHEBI:48818
alt_id: CHEBI:36824
synonym: "carbonitrile group" RELATED [ChEBI:]
synonym: "-CN" RELATED [IUPAC:]
synonym: "cyano" EXACT IUPAC_NAME [IUPAC:]
synonym: "-C#N" RELATED [IUPAC:]
synonym: "CYANIDE GROUP" RELATED [PDBeChem:]
synonym: "NC-" RELATED [IUPAC:]
synonym: "cyanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:29778
name: selenocyanic acid
def: "A hydracid that has formula CHNSe." []
synonym: "HSeCN" RELATED [IUPAC:]
synonym: "[CN(SeH)]" RELATED [IUPAC:]
synonym: "Selenzyansaeure" RELATED [ChEBI:]
synonym: "Selencyansaeure" RELATED [ChEBI:]
synonym: "nitridoselanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocyanic acid" EXACT [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "[SeH]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNSe/c2-1-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29445

[Term]
id: CHEBI:29443
name: selenocyanato group
synonym: "selenocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCSe-" RELATED [IUPAC:]
synonym: "-SeCN" RELATED [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29200
name: thiocyanic acid
alt_id: CHEBI:26956
alt_id: CHEBI:9550
def: "A hydracid that has formula CHNS." []
synonym: "N#C-SH" RELATED [ChEBI:]
synonym: "HSCN" RELATED [IUPAC:]
synonym: "[CN(SH)]" RELATED [IUPAC:]
synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-C#N" RELATED [ChEBI:]
synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)(SH)]" RELATED [IUPAC:]
synonym: "Thiocyanic acid" EXACT [KEGG COMPOUND:]
synonym: "CHNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "SC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS/c2-1-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:18022

[Term]
id: CHEBI:26955
name: thiocyanates
def: "Salts and esters of thiocyanic acid, HSC#N." []
synonym: "thiocyanates" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35352
is_a: CHEBI:33261

[Term]
id: CHEBI:16017
name: benzyl thiocyanate
alt_id: CHEBI:22747
alt_id: CHEBI:13890
alt_id: CHEBI:3055
def: "A thiocyanate that has formula C8H7NS." []
synonym: "alpha-Thiocyanatotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "Thiocyanic acid benzyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Solvat 14" RELATED [ChemIDplus:]
synonym: "Thiocyanic acid, phenylmethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "benzyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tropeolin" RELATED [ChemIDplus:]
synonym: "Benzyl thiocyanate" EXACT [KEGG COMPOUND:]
synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#CSCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26955

[Term]
id: CHEBI:53051
name: 2,4-dinitro-1-thiocyanatobenzene
def: "A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom." []
synonym: "2,4-dinitrophenyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dinitrothiocyanobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrothiocyanatebenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitro-rhodanbenzol" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrothiocyanatobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitro-1-thiocyanobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrophenyl thiocyanate" RELATED [ChemIDplus:]
synonym: "DNTB" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrophenylthiocyanate" RELATED [ChemIDplus:]
synonym: "C7H3N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQDQRCRASHAZBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26955
is_a: CHEBI:35716

[Term]
id: CHEBI:61112
name: methyl thiocyanate
def: "Methyl thiocyanate is a member of the class of thiocyanates, being the methyl ester of thiocyanic acid." []
synonym: "Methylrhodanid" RELATED [ChemIDplus:]
synonym: "MeSCN" RELATED [ChEBI:]
synonym: "methyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl thiocyanate" EXACT [UniProt:]
synonym: "methyl sulfocyanate" RELATED [ChemIDplus:]
synonym: "methyl rhodanate" RELATED [ChemIDplus:]
synonym: "CH3SCN" RELATED [NIST Chemistry WebBook:]
synonym: "C2H3NS" RELATED FORMULA [ChEBI:]
synonym: "CSC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NS/c1-4-2-3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26955

[Term]
id: CHEBI:29202
name: isocyanic acid
def: "A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology." []
synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methenamide" RELATED [ChEBI:]
synonym: "carbimide" RELATED [ChEBI:]
synonym: "oxidoazanediidocarbon" RELATED [IUPAC:]
synonym: "isocyansaeure" RELATED [ChEBI:]
synonym: "ICA" RELATED [ChEBI:]
synonym: "[C(NH)O]" RELATED [IUPAC:]
synonym: "HN=C=O" RELATED [NIST Chemistry WebBook:]
synonym: "isozyansaeure" RELATED [ChEBI:]
synonym: "HNCO" RELATED [IUPAC:]
synonym: "hydrogen isocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c2-1-3/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29195

[Term]
id: CHEBI:29810
name: isocyanato group
synonym: "-NCO" RELATED [IUPAC:]
synonym: "isocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCN-" RELATED [IUPAC:]
synonym: "isocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:53212
name: isocyanates
def: "Derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N)." []
synonym: "iso-cyanates" RELATED [ChEBI:]
is_a: CHEBI:35352
is_a: CHEBI:36963

[Term]
id: CHEBI:53213
name: diisocyanate
def: "A compound containing two isocyanate functional groups. Manufactured for reaction with polyols in the production of polyurethanes." []
synonym: "diisocyanates" RELATED [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:53216
name: dicyclohexylmethane-4,4'-diisocyanate
def: "A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions." []
synonym: "dicyclohexylmethane 4,4'-diisocyanate" RELATED [ChEBI:]
synonym: "Hylene W" RELATED [ChemIDplus:]
synonym: "Methylene bis-(4-cyclohexylisocyanate)" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenedi(cyclohexyl isocyanate)" RELATED [NIST Chemistry WebBook:]
synonym: "Dicyclohexylmethane-4,4'-di-isocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "Hydrogenated MDI" RELATED [ChemIDplus:]
synonym: "Bis(4-isocyanatocyclohexyl)methane" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-Diisocyanatodicyclohexylmethane" RELATED [ChemIDplus:]
synonym: "1,1'-methylenebis(4-isocyanatocyclohexane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMDI" RELATED [ChEBI:]
synonym: "Methylene bis(4-cyclohexylisocyanate)" RELATED [ChemIDplus:]
synonym: "C15H22N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KORSJDCBLAPZEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53213

[Term]
id: CHEBI:53218
name: diphenylmethane-4,4'-diisocyanate
def: "A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions." []
synonym: "4,4'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenediphenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenediphenylene isocyanate" RELATED [ChemIDplus:]
synonym: "Bis(4-isocyanatophenyl)methane" RELATED [ChemIDplus:]
synonym: "Bis(para-isocyanatophenyl)methane" RELATED [ChemIDplus:]
synonym: "Methylbisphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Diphenylmethane diisocyanate" RELATED [ChemIDplus:]
synonym: "Methylenebis(4-phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "para,para'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenediphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "4-4'-Diisocyanate de diphenylmethane" RELATED [ChemIDplus:]
synonym: "Diphenylmethan-4,4'-diisocyanat" RELATED [ChemIDplus:]
synonym: "1,1'-methylenebis(4-isocyanatobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenyl methane diisocyanate" RELATED [ChemIDplus:]
synonym: "Diphenylmethyl diisocyanate" RELATED [ChemIDplus:]
synonym: "Methylenebis(4-phenylene isocyanate)" RELATED [ChemIDplus:]
synonym: "Methylenebis(p-phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Bis(p-isocyanatophenyl)methane" RELATED [ChemIDplus:]
synonym: "1,1'-Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:]
synonym: "Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:]
synonym: "Methylenebis(para-phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Methylenebis(para-phenylene isocyanate)" RELATED [ChemIDplus:]
synonym: "Methylenedi-para-phenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "p,p'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenedi(phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Methylenebis(p-phenylene isocyanate)" RELATED [ChemIDplus:]
synonym: "para,para'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "MDR" RELATED [ChemIDplus:]
synonym: "p,p'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:]
synonym: "Diphenylmethane-4,4'-diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Methylenediphenyl diisocyanate" RELATED [ChemIDplus:]
synonym: "Bis(1,4-isocyanatophenyl)methane" RELATED [ChemIDplus:]
synonym: "MDI" RELATED [ChemIDplus:]
synonym: "Methylene bisphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "Methylene di-p-phenylene isocyanate" RELATED [ChemIDplus:]
synonym: "4,4'-Diisocyanatodiphenylmethane" RELATED [ChemIDplus:]
synonym: "C15H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPMLOUAZCHDJJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53213

[Term]
id: CHEBI:53214
name: isophorone diisocyanate
def: "An organic compound containing two isocyanate groups linked by an isophorone substituent." []
synonym: "Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester" RELATED [ChemIDplus:]
synonym: "Isophorone diisocyanate" EXACT [ChemIDplus:]
synonym: "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isophorone diamine diisocyanate" RELATED [ChemIDplus:]
synonym: "3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate" RELATED [ChemIDplus:]
synonym: "IPDI" RELATED [ChemIDplus:]
synonym: "C12H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53213

[Term]
id: CHEBI:53555
name: toluene meta-diisocyanate
def: "Toluene containing two isocyanato functional groups positioned meta to one another." []
synonym: "2,4/2,6-Toluene diisocyanate isomeric mixture" RELATED [ChemIDplus:]
synonym: "Methylphenylene isocyanate" RELATED [ChemIDplus:]
synonym: "toluene diisocyaante" RELATED [ChEBI:]
synonym: "Diisocyanatotoluene" RELATED [ChemIDplus:]
synonym: "Methyl-meta-phenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "Tolylene isocyanate" RELATED [ChemIDplus:]
synonym: "TDI" RELATED [ChemIDplus:]
synonym: "Methyl-m-phenylene isocyanate" RELATED [ChemIDplus:]
synonym: "TDI 80-20" RELATED [ChemIDplus:]
synonym: "1,3-Diisocyanatomethylbenzene" RELATED [ChEBI:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53213

[Term]
id: CHEBI:53556
name: toluene 2,4-diisocyanate
def: "Toluene diisocyanate in which the isocyanato groups are at positions 2 and 4 of the benzene ring." []
synonym: "2,4-diisocyanato-1-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tolylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Tolylene diisocyanate" RELATED [ChemIDplus:]
synonym: "2,4-TDI" RELATED [ChemIDplus:]
synonym: "4-Methyl-m-phenylene diisocyanate" RELATED [ChemIDplus:]
synonym: "2,4-Diisocyanatotoluene" RELATED [ChemIDplus:]
synonym: "Toluylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "Isocyanic acid, 4-methyl-m-phenylene ester" RELATED [ChemIDplus:]
synonym: "2,4-Toluene diisocyanate" RELATED [ChemIDplus:]
synonym: "TDI" RELATED [ChEBI:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1N=C=O)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVKJHBMWWAPEIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53555

[Term]
id: CHEBI:53557
name: toluene 2,6-diisocyanate
def: "Toluene diisocyanate in which the isocyanato groups are at positions 2 and 6 of the benzene ring." []
synonym: "2,6-Diisocyanato-1-methylbenzene" RELATED [ChemIDplus:]
synonym: "Isocyanic acid, 2-methyl-meta-phenylene ester" RELATED [ChemIDplus:]
synonym: "2,6-Toluene diisocyanate" RELATED [ChemIDplus:]
synonym: "2,6-Diisocyanatotoluene" RELATED [ChemIDplus:]
synonym: "meta-Tolylene diisocyanate" RELATED [ChemIDplus:]
synonym: "2-Methyl-meta-phenylene isocyanate" RELATED [ChemIDplus:]
synonym: "m-Tolylene diisocyanate" RELATED [ChemIDplus:]
synonym: "TDI" RELATED [ChEBI:]
synonym: "2,6-TDI" RELATED [ChEBI:]
synonym: "1,3-diisocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(cccc1N=C=O)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUELTTOHQODFPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53555

[Term]
id: CHEBI:53578
name: hexamethylene diisocyanate
def: "A diisocyanate compound with the two isocyanates linked by a hexylene-1,6-diyl group." []
synonym: "HDI" RELATED [ChemIDplus:]
synonym: "Hexane 1,6-diisocyanate" RELATED [ChemIDplus:]
synonym: "1,6-Hexanediol diisocyanate" RELATED [ChemIDplus:]
synonym: "1,6-Hexamethylene diisocyanate" RELATED [ChemIDplus:]
synonym: "1,6-Diisocyanatohexane" RELATED [ChemIDplus:]
synonym: "1,6-Hexylene diisocyanate" RELATED [ChemIDplus:]
synonym: "Hexamethylene-1,6-diisocyanate" RELATED [ChemIDplus:]
synonym: "1,6-diisocyanatohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMDI" RELATED [NIST Chemistry WebBook:]
synonym: "Hexamethylene diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "C8H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCN=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRAMGCGOFNQTLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53213

[Term]
id: CHEBI:53732
name: 4-tolyl isocyanate
def: "A compound comprising a benzene core with isocyanato- and methyl substituents para to each other" []
synonym: "p-Isocyanatotoluene" RELATED [ChemIDplus:]
synonym: "p-Methylphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "p-Toluene isocyanate" RELATED [ChemIDplus:]
synonym: "4-Isocyanatotoluene" RELATED [ChemIDplus:]
synonym: "4-Tolyl isocyanate" EXACT [ChemIDplus:]
synonym: "p-tolylmonoisocyanate" RELATED [ChEBI:]
synonym: "1-Isocyanato-4-methylbenzene" RELATED [ChemIDplus:]
synonym: "p-Tolyl isocyanate" RELATED [ChemIDplus:]
synonym: "4-Methylphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "para-tolyl monoisocyanate" RELATED [ChEBI:]
synonym: "1-isocyanato-4-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-TMI" RELATED [ChEBI:]
synonym: "TMI" RELATED [ChEBI:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGYGFNQQGAQEON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:53806
name: phenyl isocyanate
def: "An aromatic compound composed of a benzene ring with a single isocyanato substituent." []
synonym: "PI" RELATED [ChEBI:]
synonym: "Carbanil" RELATED [ChemIDplus:]
synonym: "Phenylcarbimide" RELATED [ChemIDplus:]
synonym: "Phenyl carbonimide" RELATED [ChemIDplus:]
synonym: "isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl isocyanate" EXACT [ChEBI:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGTNSSLYPYDJGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:55312
name: diphenylmethane monoisocyanate
def: "The 4-isocyanato derivative of diphenylmethane." []
synonym: "IDM" RELATED [ChEBI:]
synonym: "1-benzyl-4-isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMI" RELATED [ChEBI:]
synonym: "4-isocyanato-4'-diphenylmethane" RELATED [ChEBI:]
synonym: "4-isocyanatodiphenylmethane" RELATED [ChEBI:]
synonym: "alpha-Phenyl-p-tolyl isocyanate" RELATED [ChemIDplus:]
synonym: "Isocyanic acid, alpha-phenyl-p-tolyl ester" RELATED [ChemIDplus:]
synonym: "C14H11NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccc(Cc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGAYZDNGCFSGLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:136604
name: cyclohexyl isocyanate
def: "A compound comprising a cyclohexane core with a single isocyanato substituent." []
synonym: "Cyclohexyl isocyanate" EXACT [ChemIDplus:]
synonym: "isocyanato-cyclohexane" RELATED [ChEBI:]
synonym: "CHI" RELATED [ChEBI:]
synonym: "Cyclohexylisocyanate" RELATED [ChemIDplus:]
synonym: "isocyanatocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:59058
name: hexyl isocyanate
def: "A hexane modified by a single isocyanato substituent, found to be immunogenic in guinea pigs." []
synonym: "1-isocyanatohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexylmonoisocyanate" RELATED [ChEBI:]
synonym: "1-Hexyl isocyanate" RELATED [ChemIDplus:]
synonym: "hexyl monoisocyanate" RELATED [ChEBI:]
synonym: "HMI" RELATED [ChEBI:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCN=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANJPRQPHZGHVQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:59059
name: methyl isocyanate
def: "Methane modified by a single isocyanato substituent." []
synonym: "Methyl isocyanide" RELATED [ChemIDplus:]
synonym: "Methylcarbylamine" RELATED [ChemIDplus:]
synonym: "isocyanatomethane" RELATED [ChEBI:]
synonym: "Methyl carbonimide" RELATED [ChemIDplus:]
synonym: "isocyanatomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIC" RELATED [NIST Chemistry WebBook:]
synonym: "Isocyanate de methyle" RELATED [ChemIDplus:]
synonym: "Iso-cyanatomethane" RELATED [ChemIDplus:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "CN=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO/c1-3-2-4/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:136519
name: n-butyl isocyanate
def: "Butane modified to carry an isocyanato substituent at the 1-position." []
synonym: "1-isocyanatobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butyl isocyanate" RELATED [ChemIDplus:]
synonym: "1-Butyl isocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "N-Butyl isocyanate" EXACT [ChemIDplus:]
synonym: "BIC" RELATED [ChemIDplus:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCN=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNHVTXYLRVGMHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:59135
name: 4-isocyanato-4'-methyldiphenylmethane
def: "Diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other." []
synonym: "IMDM" RELATED [ChEBI:]
synonym: "1-isocyanato-4-(4-methylbenzyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZOVYGYOLBIAJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:59136
name: 1-isocyanatomethyl-1,3,3-trimethylcyclohexane
def: "1,1,3,3-Tetramethylcyclohexane in which one of the methyl groups carries a isocyanato substituent." []
synonym: "1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19NO" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCCC(C)(CN=C=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZBAIMGBDFXZMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:59160
name: triisocyanate
is_a: CHEBI:53212

[Term]
id: CHEBI:60066
name: 2-methoxy-4-nitrophenyl isocyanate
def: "An isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen." []
synonym: "1-isocyanato-2-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isocyanato-5-nitrophenyl methyl ether" RELATED [ChEBI:]
synonym: "C8H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1N=C=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOTZJLLPYYCZRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212
is_a: CHEBI:35716

[Term]
id: CHEBI:60067
name: 2-phenylethyl isocyanate
def: "An isocyanate having a 2-phenylethyl group attached to the nitrogen." []
synonym: "Phenylethylisocyanate" RELATED [ChEBI:]
synonym: "Phenylethyl isocyanate" RELATED [ChemIDplus:]
synonym: "phenethyl isocyanate" RELATED [ChEBI:]
synonym: "(2-isocyanatoethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phenylethylisocyanate" RELATED [ChEBI:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HACRKYQRZABURO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:60097
name: 2,5-dimethylphenyl isocyanate
def: "An isocyanate having a 2,5-dimethylphenyl group attached to the nitrogen." []
synonym: "2,5-dimethyl phenylisocyanate" RELATED [ChEBI:]
synonym: "2,5-dimethylphenylisocyanate" RELATED [ChEBI:]
synonym: "2-isocyanato-1,4-dimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(c1)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOXVXJQIQVOCAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:60098
name: 3,4-dimethylphenyl isocyanate
def: "An isocyanate having a 3,4-dimethylphenyl group attached to the nitrogen." []
synonym: "3,4-dimethylphenylisocyanate" RELATED [ChEBI:]
synonym: "3,4-dimethyl phenylisocyanate" RELATED [ChEBI:]
synonym: "4-isocyanato-1,2-dimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1C)N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYCDBMRVKSXYKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:60099
name: 2-tolyl isocyanate
def: "An isocyanate having a 2-methylphenyl group attached to the nitrogen." []
synonym: "2-Methylphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "2-methylphenylisocyanate" RELATED [ChEBI:]
synonym: "2-toluene isocyanate" RELATED [ChEBI:]
synonym: "o-Tolyl isocyanate" RELATED [ChemIDplus:]
synonym: "Isocyanic acid, o-tolyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "o-Methylphenyl isocyanate" RELATED [ChemIDplus:]
synonym: "o-Toluene isocyanate" RELATED [ChemIDplus:]
synonym: "1-isocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccccc1N=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAYMIYBJLRRIFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53212

[Term]
id: CHEBI:24928
name: isothiocyanic acid
def: "A hydracid that has formula CHNS." []
synonym: "isothiocyanic acid" EXACT [IUPAC:]
synonym: "[C(NH)S]" RELATED [IUPAC:]
synonym: "Isothiocyansaeure" RELATED [ChEBI:]
synonym: "HNCS" RELATED [IUPAC:]
synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isothiozyansaeure" RELATED [ChEBI:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "N=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS/c2-1-3/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRHBQAYDJPGGLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:18022

[Term]
id: CHEBI:29441
name: isothiocyanato group
synonym: "-NCS" RELATED [IUPAC:]
synonym: "SCN-" RELATED [IUPAC:]
synonym: "isothiocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "isothiocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:52221
name: isothiocyanate
alt_id: CHEBI:24929
alt_id: CHEBI:24927
is_a: CHEBI:33261

[Term]
id: CHEBI:60597
name: eosin 5-isothiocyanate
def: "The 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm." []
synonym: "EITC" RELATED [ChEBI:]
synonym: "Eosine-5-isothiocyanate" RELATED [ChemIDplus:]
synonym: "Eosin isothiocyanate" RELATED [ChemIDplus:]
synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H7Br4NO5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHXYXYGSUXANME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:31624
is_a: CHEBI:52221

[Term]
id: CHEBI:351346
name: phenethyl isothiocyanate
def: "An isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables and is known to possess anticancer properties." []
synonym: "2-Phenylethyl isothiocyanate" RELATED [ChemIDplus:]
synonym: "beta-phenylethyl isothiocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylethyl isothiocyanate" RELATED [ChemIDplus:]
synonym: "Phenethyl mustard oil" RELATED [ChemIDplus:]
synonym: "beta-phenethyl isothiocyanate" RELATED [NIST Chemistry WebBook:]
synonym: "PEITC" RELATED [ChEBI:]
synonym: "(2-Isothiocyanatoethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylaethylsenfoel" RELATED [ChemIDplus:]
synonym: "C9H9NS" RELATED FORMULA [ChEBI:]
synonym: "S=C=NCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52221

[Term]
id: CHEBI:35455
name: 1-naphthyl isothiocyanate
synonym: "1-Naphthylisothiocyanate" RELATED [ChemIDplus:]
synonym: "ANIT" RELATED [ChemIDplus:]
synonym: "1-isothiocyanatonaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Naphthyl isothiocyanate" RELATED [ChemIDplus:]
synonym: "S=C=Nc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBDOSUUXMYMWQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52221
relationship: has_parent_hydride CHEBI:16482

[Term]
id: CHEBI:17484
name: benzyl isothiocyanate
alt_id: CHEBI:3054
alt_id: CHEBI:22745
alt_id: CHEBI:13889
def: "An isothiocyanate that has formula C8H7NS." []
synonym: "alpha-isothiocyanatotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "Benzylsenfoel" RELATED [NIST Chemistry WebBook:]
synonym: "Isothiocyanic acid, benzyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "(isothiocyanatomethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl isothiocyanate" EXACT [KEGG COMPOUND:]
synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "S=C=NCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52221

[Term]
id: CHEBI:50534
name: butyl isothiocyanate
synonym: "CCCCN=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIMQQADUEULBSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52221

[Term]
id: CHEBI:29779
name: isoselenocyanic acid
def: "A hydracid that has formula CHNSe." []
synonym: "isoselenocyanic acid" EXACT [IUPAC:]
synonym: "HNCSe" RELATED [IUPAC:]
synonym: "azanediidoselenidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(NH)Se]" RELATED [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "N=C=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNSe/c2-1-3/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BITXABIVVURDNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29445

[Term]
id: CHEBI:29444
name: isoselenocyanato group
synonym: "-NCSe" RELATED [IUPAC:]
synonym: "isoselenocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "SeCN-" RELATED [IUPAC:]
synonym: "isoselenocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:36833
name: tellurocyanic acid
def: "A hydracid that has formula CHNTe." []
synonym: "nitridotellanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CN(TeH)]" RELATED [IUPAC:]
synonym: "HTeCN" RELATED [IUPAC:]
synonym: "tellurocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNTe" RELATED FORMULA [ChEBI:]
synonym: "[TeH]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNTe/c2-1-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:36837

[Term]
id: CHEBI:36839
name: isotellurocyanic acid
def: "A hydracid that has formula CHNTe." []
synonym: "[C(NH)Te]" RELATED [IUPAC:]
synonym: "azanediidotelluridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNCTe" RELATED [IUPAC:]
synonym: "isotellurocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNTe" RELATED FORMULA [ChEBI:]
synonym: "N=C=[Te]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNTe/c2-1-3/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTNSSPRNWCKXFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:36837

[Term]
id: CHEBI:36827
name: isotellurocyanato group
synonym: "TeCN-" RELATED [IUPAC:]
synonym: "isotellurocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "isotellurocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NCTe" RELATED [IUPAC:]
synonym: "CNTe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:36856
name: hydrogen isocyanide
def: "A hydracid that has formula CHN." []
synonym: "HNC" RELATED [NIST Chemistry WebBook:]
synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroisocyanic acid" RELATED [ChEBI:]
synonym: "hydrogen isocyanide" EXACT [NIST Chemistry WebBook:]
synonym: "HN(+)#C(-)" RELATED [IUPAC:]
synonym: "CNH" RELATED [ChEBI:]
synonym: "CHN" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[NH+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHN/c1-2/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIUBLANJVAOHHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:17514

[Term]
id: CHEBI:36826
name: isocyano group
synonym: "isocyanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyano" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NC" RELATED [IUPAC:]
synonym: "CN-" RELATED [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:29813
name: fulminic acid
def: "A nitrile oxide that has formula CHNO." []
synonym: "Knallsaeure" RELATED [ChEBI:]
synonym: "hydrido(nitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen cyanide N-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "[CH(NO)]" RELATED [IUPAC:]
synonym: "H-C#NO" RELATED [IUPAC:]
synonym: "(methylidyneammoniumyl)oxidanide" RELATED [IUPAC:]
synonym: "[C(H)NO]" RELATED [IUPAC:]
synonym: "formonitrile oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:]
synonym: "hydrido(oxidonitrato-N)carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "fulminic acid" EXACT [NIST Chemistry WebBook:]
synonym: "formonitrile-N-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCNO" RELATED [IUPAC:]
synonym: "CHNO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=N#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c1-2-3/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29811
is_a: CHEBI:47838

[Term]
id: CHEBI:37140
name: hydrogen halide
synonym: "hydrogen halide" EXACT [IUPAC:]
synonym: "hydrogen halides" RELATED [ChEBI:]
synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33405

[Term]
id: CHEBI:29228
name: hydrogen fluoride
def: "A diatomic molecule containing covalently bonded hydrogen and fluorine atoms." []
synonym: "hydrofluoric acid" RELATED [ChemIDplus:]
synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrogenfluorid" RELATED [ChEBI:]
synonym: "Fluorwasserstoff" RELATED [ChEBI:]
synonym: "fluorure d'hydrogene" RELATED [ChEBI:]
synonym: "fluorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HF]" RELATED [IUPAC:]
synonym: "HF" RELATED [IUPAC:]
synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "FH" RELATED FORMULA [ChEBI:]
synonym: "F[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37140
is_a: CHEBI:37176
relationship: is_conjugate_base_of CHEBI:50314
relationship: is_conjugate_acid_of CHEBI:17051

[Term]
id: CHEBI:42645
name: fluoro group
alt_id: CHEBI:42641
alt_id: CHEBI:30211
synonym: "FLUORO GROUP" EXACT [PDBeChem:]
synonym: "fluoro" EXACT IUPAC_NAME [IUPAC:]
synonym: "-F" RELATED [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
is_a: CHEBI:47854

[Term]
id: CHEBI:17883
name: hydrogen chloride
alt_id: CHEBI:24635
alt_id: CHEBI:13364
alt_id: CHEBI:5590
def: "A diatomic molecule containing covalently bonded hydrogen and chlorine atoms." []
synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorure d'hydrogene" RELATED [ChEBI:]
synonym: "cloruro de hidrogeno" RELATED [ChEBI:]
synonym: "chlorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorwasserstoff" RELATED [ChEBI:]
synonym: "hydrochloric acid" RELATED [ChemIDplus:]
synonym: "[HCl]" RELATED [IUPAC:]
synonym: "Hydrogenchlorid" RELATED [ChEBI:]
synonym: "Wasserstoffchlorid" RELATED [ChEBI:]
synonym: "HCl" RELATED [UniProt:]
synonym: "HCl" RELATED [KEGG COMPOUND:]
synonym: "ClH" RELATED FORMULA [ChEBI:]
synonym: "HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17996
is_a: CHEBI:37140
is_a: CHEBI:37176
relationship: is_conjugate_base_of CHEBI:50315
is_a: CHEBI:23117

[Term]
id: CHEBI:47853
name: chloro group
alt_id: CHEBI:47328
alt_id: CHEBI:30036
synonym: "CHLORO GROUP" EXACT [PDBeChem:]
synonym: "-Cl" RELATED [IUPAC:]
synonym: "chloro" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:47854

[Term]
id: CHEBI:47266
name: hydrogen bromide
alt_id: CHEBI:29134
alt_id: CHEBI:31673
def: "A diatomic molecule containing covalently bonded hydrogen and bromine atoms." []
synonym: "bromure d'hydrogene" RELATED [ChEBI:]
synonym: "[HBr]" RELATED [IUPAC:]
synonym: "Bromwasserstoff" RELATED [NIST Chemistry WebBook:]
synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrogenbromid" RELATED [ChEBI:]
synonym: "hydrogen bromide" EXACT [NIST Chemistry WebBook:]
synonym: "bromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrobromic acid" RELATED [KEGG COMPOUND:]
synonym: "HBr" RELATED [KEGG COMPOUND:]
synonym: "BrH" RELATED FORMULA [ChemIDplus:]
synonym: "HBr" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Br[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50316
relationship: is_conjugate_acid_of CHEBI:15858
is_a: CHEBI:37140
is_a: CHEBI:37176

[Term]
id: CHEBI:47265
name: bromo group
synonym: "bromo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Br" RELATED [IUPAC:]
synonym: "BROMO GROUP" EXACT [PDBeChem:]
synonym: "bromo group" EXACT [UniProt:]
synonym: "Br" RELATED FORMULA [ChEBI:]
is_a: CHEBI:47854

[Term]
id: CHEBI:43451
name: hydrogen iodide
alt_id: CHEBI:5591
def: "A diatomic molecule containing covalently bonded hydrogen and iodine atoms." []
synonym: "Iodwasserstoff" RELATED [ChEBI:]
synonym: "Hydrogeniodid" RELATED [ChEBI:]
synonym: "iodure d'hydrogene" RELATED [ChEBI:]
synonym: "Wasserstoffiodid" RELATED [ChEBI:]
synonym: "Jodwasserstoff" RELATED [ChEBI:]
synonym: "[HI]" RELATED [IUPAC:]
synonym: "hydroiodic acid" RELATED [ChemIDplus:]
synonym: "HI" RELATED [KEGG COMPOUND:]
synonym: "iodidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HI" RELATED [IUPAC:]
synonym: "hydriodic acid" RELATED [NIST Chemistry WebBook:]
synonym: "iodane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HI" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "I[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HI/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50317
relationship: is_conjugate_acid_of CHEBI:16382
is_a: CHEBI:37140
is_a: CHEBI:37176

[Term]
id: CHEBI:43448
name: iodo group
synonym: "IODO GROUP" EXACT [PDBeChem:]
synonym: "iodo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-I" RELATED [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
is_a: CHEBI:47854

[Term]
id: CHEBI:30418
name: hydrogen astatide
def: "An astatine molecular entity that has formula AtH." []
synonym: "astatane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAt" RELATED [IUPAC:]
synonym: "hydrogen astatide" EXACT IUPAC_NAME [IUPAC:]
synonym: "astatidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HAt]" RELATED [IUPAC:]
synonym: "AtH" RELATED FORMULA [ChEBI:]
synonym: "[At][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AtH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGLQOBBPBPTBQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37138
relationship: is_conjugate_acid_of CHEBI:30417
is_a: CHEBI:37140
is_a: CHEBI:37176

[Term]
id: CHEBI:29427
name: isothiofulminic acid
def: "A hydracid that has formula CHNS." []
synonym: "[NC(SH)]" RELATED [IUPAC:]
synonym: "(mercaptonitrilio)methanide" RELATED [ChEBI:]
synonym: "lambda(2)-methylidenethiohydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbidosulfanidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSNC" RELATED [IUPAC:]
synonym: "(sulfanylnitrilio)methanide" RELATED [ChEBI:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "S[N+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS/c1-2-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKSZCWXNZIXXAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29447

[Term]
id: CHEBI:29776
name: carbidoselanidonitrogen
def: "A hydracid that has formula CHNSe." []
synonym: "HSeNC" RELATED [IUPAC:]
synonym: "[NC(SeH)]" RELATED [IUPAC:]
synonym: "carbidoselanidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-methylideneselenohydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "[SeH][N+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNSe/c1-2-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQFPAPVGYYWOMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29446

[Term]
id: CHEBI:29428
name: thiofulminic acid
def: "A nitrile sulfide that has formula CHNS." []
synonym: "hydrido(thionitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylidyneazane sulfide" RELATED [ChEBI:]
synonym: "[CH(NS)]" RELATED [IUPAC:]
synonym: "HCNS" RELATED [IUPAC:]
synonym: "(methylidyneammoniumyl)sulfanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "S=N#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNS/c1-2-3/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJGUCJCRKUJYAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47839
relationship: is_conjugate_acid_of CHEBI:29447
is_a: CHEBI:33405

[Term]
id: CHEBI:29777
name: (methylidyneammoniumyl)selanide
def: "A nitrile selenide that has formula CHNSe." []
synonym: "methylidyneazane selenide" RELATED [ChEBI:]
synonym: "HCNSe" RELATED [IUPAC:]
synonym: "[CH(NSe)]" RELATED [IUPAC:]
synonym: "hydrido(selanatonitrato-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "(methylidyneammoniumyl)selanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se]=N#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNSe/c1-2-3/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAEXGKUESVJYCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47840
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29446

[Term]
id: CHEBI:49027
name: carbohydrazonic acid
def: "A carbohydrazonic acid is an acid in which the carbonyl oxygen atom of the carboxylic acid group has been replaced by =NNH2." []
synonym: "carbohydrazonic acids" RELATED [ChEBI:]
synonym: "carbohydrazonic acid" EXACT [ChEBI:]
is_a: CHEBI:33405
is_a: CHEBI:35352

[Term]
id: CHEBI:48978
name: acetohydrazonic acid
def: "A carbohydrazonic acid that has formula C2H6N2O." []
synonym: "ethanehydrazonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2O" RELATED FORMULA [ChEBI:]
synonym: "C\\C(O)=N\\N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49027

[Term]
id: CHEBI:48054
name: acetohydrazonoyl group
synonym: "ethanehydrazonoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:24651
name: hydroxides
def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." []
is_a: CHEBI:25806
is_a: CHEBI:33608
is_a: CHEBI:37577

[Term]
id: CHEBI:24833
name: oxoacid
def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." []
synonym: "oxyacids" RELATED [ChEBI:]
synonym: "oxacids" RELATED [ChEBI:]
synonym: "oxo acid" RELATED [ChEBI:]
synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxy-acids" RELATED [ChEBI:]
synonym: "oxiacids" RELATED [ChEBI:]
is_a: CHEBI:24651

[Term]
id: CHEBI:23423
name: pseudohalogen oxoacid
is_a: CHEBI:24833

[Term]
id: CHEBI:28024
name: cyanic acid
alt_id: CHEBI:3968
alt_id: CHEBI:23422
def: "A pseudohalogen oxoacid that has formula CHNO." []
synonym: "Zyansaeure" RELATED [ChEBI:]
synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)OH]" RELATED [IUPAC:]
synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOCN" RELATED [IUPAC:]
synonym: "Cyansaeure" RELATED [ChEBI:]
synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanic acid" EXACT [KEGG COMPOUND:]
synonym: "CHNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c2-1-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23423
relationship: is_conjugate_acid_of CHEBI:29195

[Term]
id: CHEBI:23420
name: cyanates
def: "Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N." []
synonym: "cyanates" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35352

[Term]
id: CHEBI:36832
name: cyanate ester
def: "Esters of cyanic acid, HOC#N." []
synonym: "cyanate esters" RELATED [ChEBI:]
synonym: "cyanate ester" EXACT [ChEBI:]
is_a: CHEBI:23420

[Term]
id: CHEBI:38903
name: phenyl cyanate
def: "A cyanate ester that has formula C7H5NO." []
synonym: "cyanic acid, phenyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylcyanat" RELATED [ChEBI:]
synonym: "PhOCN" RELATED [ChEBI:]
synonym: "phenyl cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "N#COc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWHFDTWZHFRTAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36832

[Term]
id: CHEBI:38907
name: methyl cyanate
def: "A cyanate ester that has formula C2H3NO." []
synonym: "methylcyanate" RELATED [NIST Chemistry WebBook:]
synonym: "MeOCN" RELATED [IUPAC:]
synonym: "Methylcyanat" RELATED [ChEBI:]
synonym: "methyl cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "COC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO/c1-4-2-3/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYQQWQJCEUMXQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36832

[Term]
id: CHEBI:29814
name: isofulminic acid
def: "A pseudohalogen oxoacid that has formula CHNO." []
synonym: "CNOH" RELATED [ChEBI:]
synonym: "Isoknallsaeure" RELATED [ChEBI:]
synonym: "carbidohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-methylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[N(C)OH]" RELATED [IUPAC:]
synonym: "HONC" RELATED [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "O[N+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c1-2-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTXBWGUYZNKPMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23423
relationship: is_conjugate_acid_of CHEBI:29811

[Term]
id: CHEBI:33241
name: oxoacid derivative
synonym: "oxoacid derivatives" RELATED [ChEBI:]
is_a: CHEBI:37577

[Term]
id: CHEBI:33424
name: sulfur oxoacid derivative
synonym: "sulfur oxoacid derivative" EXACT [ChEBI:]
synonym: "sulfur oxoacid derivatives" RELATED [ChEBI:]
is_a: CHEBI:33241
is_a: CHEBI:26835

[Term]
id: CHEBI:33552
name: sulfonic acid derivative
synonym: "sulfonic acid derivative" EXACT [ChEBI:]
synonym: "sulfonic acid derivatives" RELATED [ChEBI:]
synonym: "derivatives of sulfonic acid" RELATED [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:33551
name: organosulfonic acid
def: "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon." []
synonym: "organosulfonic acids" RELATED [ChEBI:]
synonym: "sulfonic acids" RELATED [ChEBI:]
synonym: "OS([*])(=O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33552
is_a: CHEBI:33261

[Term]
id: CHEBI:47901
name: alkanesulfonic acid
alt_id: CHEBI:33553
alt_id: CHEBI:13809
def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group." []
synonym: "alkanesulfonic acid" EXACT [UniProt:]
synonym: "alkanesulfonic acids" RELATED [ChEBI:]
synonym: "alkylsulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:33551

[Term]
id: CHEBI:60996
name: (2R)-3-sulfopropanediol
def: "An alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group." []
synonym: "(2R)-2,3-dihydroxypropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-dihydroxypropane-1-sulfonic acid" RELATED [ChEBI:]
synonym: "C3H8O5S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPFUJZAAZJXMIP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:60997

[Term]
id: CHEBI:1157
name: isethionic acid
def: "An alkanesulfonic acid in which the sulfo group is directly linked to a  2-hydroxyethyl group." []
synonym: "beta-hydroxyethanesulfonic acid" RELATED [ChEBI:]
synonym: "2-hydroxyethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyethylsulfonic acid" RELATED [ChEBI:]
synonym: "2-Hydroxyethanesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyethane-1-sulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:61904

[Term]
id: CHEBI:42465
name: ethanesulfonic acid
def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl." []
synonym: "2-ethanesulfonic acid" RELATED [ChEBI:]
synonym: "1-ethanesulfonic acid" RELATED [ChEBI:]
synonym: "ETHANESULFONIC ACID" EXACT [PDBeChem:]
synonym: "ethylsulphonic acid" RELATED [ChEBI:]
synonym: "ethane sulphonic acid" RELATED [ChEBI:]
synonym: "ethylsulfonic acid" RELATED [ChEBI:]
synonym: "ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethanesulphonic acid" RELATED [ChemIDplus:]
synonym: "C2H6O3S" RELATED FORMULA [ChEBI:]
synonym: "CCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:61909

[Term]
id: CHEBI:61958
name: butane-1-sulfonic acid
def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl." []
synonym: "n-butane-1-sulfonic acid" RELATED [ChEBI:]
synonym: "1-Butanesulfonic acid" RELATED [ChemIDplus:]
synonym: "n-butane sulfonic acid" RELATED [ChEBI:]
synonym: "butane sulfonic acid" RELATED [ChEBI:]
synonym: "butanesulfonic acid" RELATED [ChEBI:]
synonym: "Butane-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "n-butanesulphonic acid" RELATED [ChEBI:]
synonym: "C4H10O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:61911

[Term]
id: CHEBI:62079
name: propane-2-sulphonic acid
def: "An alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group." []
synonym: "2-propanesulfonic acid" RELATED [ChEBI:]
synonym: "propane-2-sulphonic acid" EXACT [ChemIDplus:]
synonym: "isopropylsulfonic acid" RELATED [ChEBI:]
synonym: "propane-2-sulphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropanesulfonic acid" RELATED [ChEBI:]
synonym: "C3H8O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNDXKIMMSFCCFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:62080

[Term]
id: CHEBI:27376
name: methanesulfonic acid
alt_id: CHEBI:6813
def: "An alkanesulfonic acid that has formula CH4O3S." []
synonym: "methylsulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Methansulfonsaeure" RELATED [ChEBI:]
synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methanesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:25224

[Term]
id: CHEBI:48544
name: methanesulfonates
def: "Esters or salts of methanesulfonic acid." []
is_a: CHEBI:33261

[Term]
id: CHEBI:25223
name: methanesulfonate ester
is_a: CHEBI:48544

[Term]
id: CHEBI:19508
name: 2-chloroethyl methanesulfonate
is_a: CHEBI:25223
is_a: CHEBI:36683

[Term]
id: CHEBI:19579
name: 2-fluoroethyl methanesulfonate
is_a: CHEBI:25223
is_a: CHEBI:37143

[Term]
id: CHEBI:23994
name: ethyl methanesulfonate
is_a: CHEBI:25223

[Term]
id: CHEBI:25255
name: methyl methanesulfonate
def: "A methanesulfonate ester that has formula C2H6O3S." []
synonym: "Methyl mesylate" RELATED [ChemIDplus:]
synonym: "CB1540" RELATED [ChEBI:]
synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus:]
synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus:]
synonym: "methyl methanesulfonate" EXACT [ChEBI:]
synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMS" RELATED [ChEBI:]
synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBABOKRGFJTBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25223

[Term]
id: CHEBI:28901
name: busulfan
alt_id: CHEBI:3225
alt_id: CHEBI:18936
def: "A methanesulfonate ester that has formula C6H14O6S2." []
synonym: "1,4-Dimesyloxybutane" RELATED [ChemIDplus:]
synonym: "Busulfan" EXACT [KEGG DRUG:]
synonym: "1,4-Butanediol dimethanesulfonate" RELATED [ChemIDplus:]
synonym: "1,4-Bis(methanesulfonoxy)butane" RELATED [ChemIDplus:]
synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Myleran (TN)" RELATED [KEGG DRUG:]
synonym: "1,4-Dimethanesulfonoxybutane" RELATED [ChemIDplus:]
synonym: "Tetramethylene bis(methanesulfonate)" RELATED [ChemIDplus:]
synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25223

[Term]
id: CHEBI:18935
name: hex-3-yne-2,5-diyl bis(methanesulfonate)
is_a: CHEBI:25223

[Term]
id: CHEBI:18934
name: hexane-2,5-diyl bis(methanesulfonate)
is_a: CHEBI:25223

[Term]
id: CHEBI:38037
name: methanesulfonate salt
synonym: "methanesulfonate salts" RELATED [ChEBI:]
synonym: "mesylate salts" RELATED [ChEBI:]
is_a: CHEBI:48544

[Term]
id: CHEBI:34502
name: dihydroergocornine mesylate
def: "The methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia." []
synonym: "9,10-dihydroergocornine mesylate" RELATED [ChEBI:]
synonym: "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroergocornine methanesulfonate" RELATED [ChEBI:]
synonym: "C32H45N5O8S" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOOWRCRLTSXSAV-GSZJWLEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:34706
name: ergoloid mesylate
def: "A mixture of hydrogenated ergot alkaloids consisting of the methanesulfonic acid salts of dihydroergocornine (R = CHMe2), dihydroergocristine (R = CH2Ph), and alpha- and beta-dihydroergocryptine (R = CH2CHMe2 and CH(Me)Et, respectively). It is used for the symptomatic treatment of mild to moderate dementia in the elderly, although its value is not established." []
synonym: "dihydrogenated ergot alkaloids" RELATED [ChEBI:]
synonym: "Dihydroergotoxine mesylate" RELATED [KEGG COMPOUND:]
synonym: "co-dergocrine mesilate" RELATED [ChEBI:]
synonym: "hydrogenated ergot alkaloids" RELATED [ChEBI:]
synonym: "ergoloid methanesulfonate" RELATED [ChEBI:]
synonym: "codergocrine mesilate" RELATED [ChEBI:]
synonym: "dihydroergotoxine monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "ergoloid methanesulfonates" RELATED [ChEBI:]
synonym: "ergoloid mesylates" RELATED [ChEBI:]
synonym: "co-dergocrine methanesulfonate" RELATED [ChEBI:]
synonym: "Dihydroergotoxine mesilate" RELATED [KEGG COMPOUND:]
synonym: "dihydroergotoxine methanesulfonate" RELATED [ChemIDplus:]
synonym: "codergocrine methanesulfonate" RELATED [ChEBI:]
synonym: "co-dergocrine mesylate" RELATED [ChEBI:]
synonym: "Ergoloid mesylates" RELATED [KEGG COMPOUND:]
synonym: "dihydroergotoxine methanesulfonates" RELATED [ChEBI:]
synonym: "codergocrine mesylate" RELATED [ChEBI:]
synonym: "C29H38N5O8SR" RELATED FORMULA [ChEBI:]
synonym: "C28H34N5O5R.CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:24624
name: hycanthone methanesulfonate
is_a: CHEBI:38037

[Term]
id: CHEBI:3182
name: bromocriptine methanesulfonate
def: "A methanesulfonate salt that has formula C33H44BrN5O8S." []
synonym: "Parlodel" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-bromo-alpha-ergocryptine mesylate" RELATED [ChemIDplus:]
synonym: "bromocriptine mesylate" RELATED [ChemIDplus:]
synonym: "bromocriptine mesilate" RELATED [KEGG DRUG:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate" RELATED [IUPAC:]
synonym: "Pravidel" RELATED BRAND_NAME [ChemIDplus:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H44BrN5O8S" RELATED FORMULA [ChEBI:]
synonym: "C32H40BrN5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOJMTMIRQRDZMT-GSPXQYRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:34932
name: prochlorperazine methanesulfonate
def: "A methanesulfonate salt that has formula C20H24ClN3S.CH4O3S." []
synonym: "Prochlorperazine methanesulfonate" EXACT [KEGG COMPOUND:]
synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prochlorperazine mesilate" RELATED [KEGG COMPOUND:]
synonym: "Prochlorperazine mesylate" RELATED [KEGG COMPOUND:]
synonym: "Prochlorperazine dimethanesulfonate" RELATED [ChemIDplus:]
synonym: "C20H24ClN3S.CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTOOUKJFDLARFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:31499
name: dimethothiazine mesylate
is_a: CHEBI:38093
is_a: CHEBI:35358
is_a: CHEBI:38037

[Term]
id: CHEBI:48409
name: eprosartan methanesulfonate
def: "A methanesulfonate salt that has formula C24H28N2O7S2." []
synonym: "(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "Teveten" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "eprosartan mesylate" RELATED [ChemIDplus:]
synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "C24H28N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "C23H24N2O4S.CH4SO3" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(O)(=O)=O.CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJSLTDBPKHORNY-XMMWENQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:50194
name: pefloxacin mesylate
def: "A methanesulfonate salt that has formula C17H20FN3O3.CH4SO3." []
synonym: "Pefloxacin methanesulfonate" RELATED [DrugBank:]
synonym: "Perti" RELATED BRAND_NAME [ChEBI:]
synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pefloxacin mesilate" RELATED INN [ChEBI:]
synonym: "C17H20FN3O3.CH4SO3" RELATED FORMULA [KEGG DRUG:]
synonym: "C18H24FN3SO6" RELATED FORMULA [ChEBI:]
synonym: "[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQQSBEDKMRHYME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:53779
name: almitrine dimesylate
alt_id: CHEBI:233800
def: "The dimethanesulfonate salt of almitrine." []
synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Almitrine bismesylate" RELATED [DrugBank:]
synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate" RELATED [ChemIDplus:]
synonym: "(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate" RELATED [ChemIDplus:]
synonym: "6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate" RELATED [ChemIDplus:]
synonym: "Almitrine mesylate" RELATED [KEGG DRUG:]
synonym: "Almitrine dimethanesulfonate" RELATED [ChemIDplus:]
synonym: "C28H37F2N7O6S2" RELATED FORMULA [ChEBI:]
synonym: "C26H29F2N7.(CH4SO3)2" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRDBGMJEPGXQHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:59756
name: dihydroergotamine mesylate
def: "The methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension." []
synonym: "dihydroergotamine monomethanesulfonate" RELATED [ChemIDplus:]
synonym: "9,10-dihydroergotamine methanesulfonate" RELATED [ChEBI:]
synonym: "dihydroergotamine mesilate" RELATED [ChemIDplus:]
synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroergotamine methanesulfonate" RELATED [ChemIDplus:]
synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate" RELATED [ChEBI:]
synonym: "9,10-dihydroergotamine mesylate" RELATED [ChemIDplus:]
synonym: "C34H41N5O8S" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:31490
name: dihydroergocristine mesylate
def: "The methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia." []
synonym: "9,10-dihydroergocristine mesilate" RELATED [ChEBI:]
synonym: "Dihydroergocristine mesylate" EXACT [KEGG COMPOUND:]
synonym: "9,10-dihydroergocristine methanesulfonate" RELATED [ChemIDplus:]
synonym: "dihydroergocristine mesilate" RELATED [ChEBI:]
synonym: "9,10-dihydroergocristine mesylate" RELATED [ChEBI:]
synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate" RELATED [KEGG COMPOUND:]
synonym: "Dihydroergocristinmesilat" RELATED [ChemIDplus:]
synonym: "C36H45N5O8S" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPXACGZWWVIDGR-SPZWACKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:31487
name: dihydro-alpha-ergocryptine mesylate
def: "The methanesulfonic acid salt of dihydro-alpha-ergocryptine." []
synonym: "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-dihydro-alpha-ergocryptine methanesulfonate" RELATED [ChEBI:]
synonym: "9,10-dihydro-alpha-ergocryptine mesylate" RELATED [ChEBI:]
synonym: "Dihydro-alpha-ergocryptine mesylate" EXACT [KEGG COMPOUND:]
synonym: "9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate" RELATED [KEGG COMPOUND:]
synonym: "dihydro-alpha-ergocryptine methanesulfonate" RELATED [ChEBI:]
synonym: "C33H47N5O8S" RELATED FORMULA [ChEBI:]
synonym: "C32H43N5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZGKQIBPZOZAKF-PJLVGBPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:34704
name: dihydro-beta-ergocryptine mesylate
def: "The methanesulfonic acid salt of dihydro-beta-ergocryptine." []
synonym: "Dihydro-beta-ergocryptine mesylate" EXACT [KEGG COMPOUND:]
synonym: "9,10-dihydro-beta-ergocryptine mesylate" RELATED [ChEBI:]
synonym: "dihydro-beta-ergocryptine methanesulfonate" RELATED [ChEBI:]
synonym: "9,10-dihydro-beta-ergocryptine methanesulfonate" RELATED [ChEBI:]
synonym: "C33H47N5O8S" RELATED FORMULA [ChEBI:]
synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKEUOHBRJUALFI-LWPOTHECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38037

[Term]
id: CHEBI:43043
name: hexadecane-1-sulfonic acid
alt_id: CHEBI:32912
alt_id: CHEBI:43039
def: "An alkanesulfonic acid that has formula C16H34O3S." []
synonym: "1-hexadecanesulfonic acid" RELATED [ChemIDplus:]
synonym: "hexadecane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetylsulfonic acid" RELATED [ChemIDplus:]
synonym: "hexadecane-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "1-HEXADECANOSULFONIC ACID" RELATED [PDBeChem:]
synonym: "C16H34O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:32913

[Term]
id: CHEBI:43275
name: hexadecane-1-sulfonyl fluoride
alt_id: CHEBI:43273
alt_id: CHEBI:32911
def: "An acyl fluoride that has formula C16H33FO2S." []
synonym: "1-HEXADECYLSULFONYL FLUORIDE" RELATED [PDBeChem:]
synonym: "hexadecane-1-sulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexadecanesulfonyl fluoride" RELATED [ChemIDplus:]
synonym: "1-hexadecanesulfonyl fluoride" RELATED [ChemIDplus:]
synonym: "C16H33FO2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS(F)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVFMUVBIHIZAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38110

[Term]
id: CHEBI:38112
name: phenylmethanesulfonic acid
is_a: CHEBI:47901

[Term]
id: CHEBI:8102
name: phenylmethanesulfonyl fluoride
def: "An acyl fluoride that has formula C7H7FO2S." []
synonym: "Benzenemethanesulfonyl fluoride" RELATED [KEGG COMPOUND:]
synonym: "alpha-toluenesulfonyl fluoride" RELATED [ChemIDplus:]
synonym: "alpha-toluenesulphonyl fluoride" RELATED [ChemIDplus:]
synonym: "PMSF" RELATED [KEGG COMPOUND:]
synonym: "phenylmethanesulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylmethanesulfonyl fluoride" EXACT [KEGG COMPOUND:]
synonym: "phenylmethylsulfonyl fluoride" RELATED [ChemIDplus:]
synonym: "C7H7FO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FS(=O)(=O)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBYRMVIVWMBXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38110

[Term]
id: CHEBI:33555
name: arenesulfonic acid
def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group." []
synonym: "arylsulfonic acid" RELATED [ChEBI:]
synonym: "arenesulfonic acids" RELATED [ChEBI:]
synonym: "arylsulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:33551

[Term]
id: CHEBI:36336
name: naphthalenesulfonic acid
synonym: "naphthalenesulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:33555

[Term]
id: CHEBI:44229
name: naphthalene-2-sulfonic acid
alt_id: CHEBI:44225
alt_id: CHEBI:30894
def: "A naphthalenesulfonic acid that has formula C10H8O3S." []
synonym: "2-NAPHTHALENESULFONIC ACID" RELATED [PDBeChem:]
synonym: "naphthalene-2-sulphonic acid" RELATED [ChemIDplus:]
synonym: "beta-naphthylsulfonic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "2-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "C10H8O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:30895
name: naphthalene-1-sulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O3S." []
synonym: "1-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthalenesulfonic acid" RELATED [ChEBI:]
synonym: "naphthalene-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "C10H8O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSZYNBSKGUBXEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:41070
name: naphthalene-2,6-disulfonic acid
alt_id: CHEBI:30893
alt_id: CHEBI:41068
def: "A naphthalenesulfonic acid that has formula C10H8O6S2." []
synonym: "naphthalene-2,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-2,6-disulphonic acid" RELATED [ChemIDplus:]
synonym: "2,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "Ebert-Merz beta-acid" RELATED [ChemIDplus:]
synonym: "NAPHTHALENE-2,6-DISULFONIC ACID" EXACT [PDBeChem:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FITZJYAVATZPMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:30898
name: naphthalene-2,7-disulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O6S2." []
synonym: "naphthalene-2,7-disulphonic acid" RELATED [ChemIDplus:]
synonym: "2,7-naphthalenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "Ebert-Merz alpha-acid" RELATED [ChEBI:]
synonym: "naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VILFVXYKHXVYAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:30891
name: naphthalene-1,6-disulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O6S2." []
synonym: "1,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-1,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2c(cccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEWDOWUUTBCVJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:30890
name: naphthalene-1,5-disulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O6S2." []
synonym: "naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Armstrong's acid" RELATED [ChemIDplus:]
synonym: "1,5-naphthalenedisulfonic acid" RELATED [ChEBI:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTEGVFVZDVNBPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:32916
name: naphthalene-1,3,6-trisulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O9S3." []
synonym: "1,3,6-naphthalenetrisulfonic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-1,3,6-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-1,3,6-trisulphonic acid" RELATED [ChemIDplus:]
synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:36334
name: naphthalene-1,3,5-trisulfonic acid
def: "A naphthalenesulfonic acid that has formula C10H8O9S3." []
synonym: "naphthalene-1,3,5-trisulphonic acid" RELATED [ChemIDplus:]
synonym: "naphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=INMHJULHWVWVFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:45906
name: suramin
alt_id: CHEBI:45904
alt_id: CHEBI:9363
def: "A naphthalenesulfonic acid that has formula C51H40N6O23S6." []
synonym: "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID" RELATED [PDBeChem:]
synonym: "Naphuride" RELATED [ChemIDplus:]
synonym: "8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Naganol" RELATED [ChemIDplus:]
synonym: "Belganyl" RELATED [ChemIDplus:]
synonym: "Suramin" EXACT [KEGG COMPOUND:]
synonym: "C51H40N6O23S6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIAFUQMPZJWCLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:19024
name: 4-amino-3-hydroxynaphthalene-1-sulfonic acid
def: "An aminonaphthalene that has formula C10H9NO4S." []
synonym: "1-amino-2-naphthol-4-sulfonic acid" RELATED [ChemIDplus:]
synonym: "1-amino-4-sulfo-2-naphthol" RELATED [ChemIDplus:]
synonym: "4-amino-3-hydroxynaphthalene-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "4-amino-3-hydroxynaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(O)cc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXCMFQDTWCCLBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336
is_a: CHEBI:38034

[Term]
id: CHEBI:1751
name: chromotropic acid
def: "A naphthalenediol that has formula C10H8O8S2." []
synonym: "Chromotropic acid" EXACT [KEGG COMPOUND:]
synonym: "4,5-Dihydroxynaphthalene-2,7-disulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "4,5-dihydroxynaphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLVXFWDLRHCZEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336
is_a: CHEBI:23783

[Term]
id: CHEBI:39708
name: 8-anilinonaphthalene-1-sulfonic acid
alt_id: CHEBI:2309
alt_id: CHEBI:39697
def: "An aminonaphthalene that has formula C16H13NO3S." []
synonym: "1-anilino-8-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "8-anilinonaphthalene-1-sulphonic acid" RELATED [ChemIDplus:]
synonym: "8-anilinonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Anilino-1-naphthalene sulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "ANS" RELATED [KEGG COMPOUND:]
synonym: "1-(phenylamino)-8-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "1-Anilino-8-naphthalenesulfonate" RELATED [KEGG COMPOUND:]
synonym: "1-ANILINO-8-NAPHTHALENE SULFONATE" RELATED [PDBeChem:]
synonym: "C16H13NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38034
is_a: CHEBI:36336

[Term]
id: CHEBI:38210
name: aminonaphthalenesulfonic acid
def: "A naphthalenesulfonic acid having at least one amino substituent." []
synonym: "aminonaphthalenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36336
is_a: CHEBI:38034

[Term]
id: CHEBI:20700
name: 6-aminonaphthalene-2-sulfonic acid
def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." []
synonym: "Broenner-Saeure" RELATED [ChEBI:]
synonym: "6-amino-2-naphthalenesulfonic acid" RELATED [UM-BBD:]
synonym: "2-naphthylamine-6-sulfonic acid" RELATED [ChemIDplus:]
synonym: "Broenner's acid" RELATED [ChEBI:]
synonym: "6-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:]
synonym: "2-amino-6-sulfonaphthalene" RELATED [ChemIDplus:]
synonym: "2-amino-6-naphthylsulfonic acid" RELATED [ChemIDplus:]
synonym: "6-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-naphthylamine-2-sulphonic acid" RELATED [ChemIDplus:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEMRCUIXRUXGJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38210

[Term]
id: CHEBI:44188
name: 5-aminonaphthalene-2-sulfonic acid
alt_id: CHEBI:44186
alt_id: CHEBI:38212
def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." []
synonym: "5-AMINO-NAPHTALENE-2-MONOSULFONATE" RELATED [PDBeChem:]
synonym: "1-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:]
synonym: "Cleve's beta-acid" RELATED [NIST Chemistry WebBook:]
synonym: "5-naphthylamine-2-sulfonic acid" RELATED [ChemIDplus:]
synonym: "1,6-Cleve's acid" RELATED [ChemIDplus:]
synonym: "5-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2cc(ccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38210

[Term]
id: CHEBI:38219
name: naphthionic acid
def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." []
synonym: "Piria-Saeure" RELATED [ChEBI:]
synonym: "4-Aminonaphthalin-1-sulfonsaeure" RELATED [ChEBI:]
synonym: "4-amino-1-naphthalene sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "naphthionic acid" EXACT [ChemIDplus:]
synonym: "1-naphthylamine-4-sulfonic acid" RELATED [ChemIDplus:]
synonym: "alpha-naphthylamine-4-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Piria's acid" RELATED [ChemIDplus:]
synonym: "4-aminonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthylamine-p-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Naphthionsaeure" RELATED [ChEBI:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRZRRZAVMCAKEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38210

[Term]
id: CHEBI:40594
name: 5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid
def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups." []
synonym: "AED" RELATED [ChEBI:]
synonym: "5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-Aedans" RELATED [ChemIDplus:]
synonym: "5-((2-(acetylamino)ethyl)amino)-1-naphthalenesulfonic acid" RELATED [ChemIDplus:]
synonym: "5-{[2-(acetylamino)ethyl]amino}naphthalene-1-sulfonic acid" RELATED [PDBeChem:]
synonym: "N-Acetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChemIDplus:]
synonym: "5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE" RELATED [PDBeChem:]
synonym: "N-acetyl-N'-(5-sulfonic-1-naphthyl) ethylene diamine" RELATED [ChEBI:]
synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBZFLXJHAMMUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38210

[Term]
id: CHEBI:58984
name: 5-\{[2-(iodoacetamido)ethyl]amino\}naphthalene-1-sulfonic acid
def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups." []
synonym: "1,5-I-Aedans" RELATED [ChemIDplus:]
synonym: "IAEDANS" RELATED [ChEBI:]
synonym: "I-AED" RELATED [ChEBI:]
synonym: "5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-iodoacetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChEBI:]
synonym: "N-iodoacetyl-N'-(5-sulfonic-1-napthyl)ethylene-diamine" RELATED [ChEBI:]
synonym: "N-(Iodoacetylaminoethyl)-5-naphthylamine-1-sulfonic acid" RELATED [ChemIDplus:]
synonym: "C14H15IN2O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMERMCRYYFRELX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38210

[Term]
id: CHEBI:38217
name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)
alt_id: CHEBI:291121
def: "A naphthalenesulfonic acid that has formula C32H24N6O6S2." []
synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "congo red" RELATED [ChEMBL:]
synonym: "C32H24N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFHIDKQMGIGARX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336
relationship: is_conjugate_acid_of CHEBI:38216

[Term]
id: CHEBI:45957
name: 2-(acetylamino)naphthalene-1,5-disulfonic acid
def: "A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position." []
synonym: "2-acetamidonaphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11NO7S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGOQGHNONXFNJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36336

[Term]
id: CHEBI:156539
name: 8-Phenylamino-naphthalene-1-sulfonic acid anion
is_a: CHEBI:38034
is_a: CHEBI:36336

[Term]
id: CHEBI:27849
name: toluene-4-sulfonic acid
alt_id: CHEBI:46028
alt_id: CHEBI:9625
def: "A toluene that has formula C7H8O3S." []
synonym: "4-toluenesulfonic acid" RELATED [ChemIDplus:]
synonym: "p-tolylsulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-methylphenylsulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Toluen-4-sulfonsaeure" RELATED [ChEBI:]
synonym: "p-toluenesulfonic acid" RELATED [ChEBI:]
synonym: "toluene-4-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-toluenesulphonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-methylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methylbenzenesulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "tosylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "PARA-TOLUENE SULFONATE" RELATED [PDBeChem:]
synonym: "Toluene-4-sulfonate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27024
relationship: is_conjugate_acid_of CHEBI:27023
is_a: CHEBI:33555

[Term]
id: CHEBI:51094
name: tosyl group
def: "A group, usually derived from the compound 4-toluenesulfonyl chloride, which forms esters and amides of toluenesulfonic acid; often used as a protecting group for alcohols and amines in organic synthesis reactions." []
synonym: "p-tolylsulfonyl" RELATED [ChEBI:]
synonym: "(4-methylphenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ts group" RELATED [ChEBI:]
synonym: "p-tolylsulfonyl group" RELATED [ChEBI:]
synonym: "(4-methylphenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100

[Term]
id: CHEBI:34663
name: 4,4'-dinitrostilbene-2,2'-disulfonic acid
def: "An arenesulfonic acid that has formula C14H10N2O10S2." []
synonym: "2,2'-(1,2-ethenediyl)bis(5-nitrobenzenesulfonic acid)" RELATED [ChemIDplus:]
synonym: "5,5'-dinitro-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "4,4'-dinitro-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "dinitrostilbenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "DNDS" RELATED [KEGG COMPOUND:]
synonym: "4,4'-Dinitrostilbene-2,2'-disulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H10N2O10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555

[Term]
id: CHEBI:36662
name: 4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid
def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." []
synonym: "2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "5,5'-dinitro-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34663

[Term]
id: CHEBI:36663
name: 4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid
def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." []
synonym: "5,5'-dinitro-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34663

[Term]
id: CHEBI:36511
name: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid
def: "An arenesulfonic acid that has formula C16H10N2O6S4." []
synonym: "5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555

[Term]
id: CHEBI:4286
name: 4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid
def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." []
synonym: "DIDS" RELATED [KEGG COMPOUND:]
synonym: "2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "C16H10N2O6S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36511

[Term]
id: CHEBI:36512
name: 4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid
def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." []
synonym: "5,5'-diisothiocyanato-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:]
synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36511

[Term]
id: CHEBI:18312
name: 4-(hydroxymethyl)benzenesulfonic acid
alt_id: CHEBI:20298
alt_id: CHEBI:1937
def: "An arenesulfonic acid that has formula C7H8O4S." []
synonym: "4-(hydroxymethyl)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Sulfobenzyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "4-(Hydroxymethyl)benzenesulfonate" RELATED [KEGG COMPOUND:]
synonym: "C7H8O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVQVMHASNBSOOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11944
is_a: CHEBI:33555

[Term]
id: CHEBI:18256
name: 4-formylbenzenesulfonic acid
alt_id: CHEBI:20366
alt_id: CHEBI:1935
def: "An arenesulfonic acid that has formula C7H6O4S." []
synonym: "4-formylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-formylbenzenesulphonic acid" RELATED [ChemIDplus:]
synonym: "4-Formylbenzenesulfonate" RELATED [KEGG COMPOUND:]
synonym: "4-Sulfobenzaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C7H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:11987
is_a: CHEBI:33555

[Term]
id: CHEBI:26826
name: dihydroxybenzenesulfonic acid
is_a: CHEBI:33566
is_a: CHEBI:33555

[Term]
id: CHEBI:27758
name: 3,4-dihydroxybenzenesulfonic acid
alt_id: CHEBI:1938
def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." []
synonym: "3,4-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Sulfocatechol" RELATED [KEGG COMPOUND:]
synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTPDITOEDOAWRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26826
relationship: is_conjugate_acid_of CHEBI:20478

[Term]
id: CHEBI:27802
name: 2,3-dihydroxybenzenesulfonic acid
alt_id: CHEBI:1666
def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." []
synonym: "2,3-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Sulfocatechol" RELATED [KEGG COMPOUND:]
synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZYDKJOUEPFKMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26826
relationship: is_conjugate_acid_of CHEBI:33565

[Term]
id: CHEBI:33206
name: p-chloromercuribenzenesulfonic acid
def: "An arylmercury compound that has formula C6H5ClHgO3S." []
synonym: "PCMBS" RELATED [ChemIDplus:]
synonym: "chloro(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloromercuribenzenesulfonate" RELATED [ChemIDplus:]
synonym: "4-chloromercuribenzenesulfonic acid" RELATED [ChEBI:]
synonym: "C6H5ClHgO3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXEBDPRHFAWOND-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
relationship: is_conjugate_acid_of CHEBI:33207
is_a: CHEBI:33555

[Term]
id: CHEBI:49823
name: p-mercuribenzenesulfonic acid
alt_id: CHEBI:33205
alt_id: CHEBI:49822
def: "An arylmercury compound that has formula C6H5HgO3S." []
synonym: "(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMBS" RELATED [ChEBI:]
synonym: "PARA-MERCURY-BENZENESULFONIC ACID" RELATED [PDBeChem:]
synonym: "C6H5HgO3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQAOIKIZSJJTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
is_a: CHEBI:33555

[Term]
id: CHEBI:34991
name: 5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix[4]arene
def: "A substituted calixarene that has formula C32H32O16S4." []
synonym: "25,26,27,28-tetramethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene" RELATED [KEGG COMPOUND:]
synonym: "TS-TM-calix(4)arene" RELATED [KEGG COMPOUND:]
synonym: "C32H32O16S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAEQQHLPBNHRBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555
is_a: CHEBI:51200

[Term]
id: CHEBI:32354
name: 4-hydroxybenzenesulfonic acid
def: "An arenesulfonic acid that has formula C6H6O4S." []
synonym: "Hydroxybenzene-4-sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-Hydroxybenzenesulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "p-Sulfophenol" RELATED [NIST Chemistry WebBook:]
synonym: "Phenolsulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "Sulfocarbolic acid" RELATED [NIST Chemistry WebBook:]
synonym: "p-Phenolsulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "p-hydroxybenzenesulfonic acid" RELATED [ChEBI:]
synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEPBITJSIHRMRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555

[Term]
id: CHEBI:38678
name: 4-hydroxy-N,N-dimethylbenzenesulfonamide
def: "A sulfonamide that has formula C8H11NO3S." []
synonym: "p-(N,N-Dimethylsulfamoyl)phenol" RELATED [ChemIDplus:]
synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Dimethylsulfamoylphenol" RELATED [ChemIDplus:]
synonym: "C8H11NO3S" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)S(=O)(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYBMFOQKJJJCPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:38677
name: famphur
def: "An organothiophosphate insecticide that has formula C10H16NO5PS2." []
synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "Famophos" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" RELATED [ChemIDplus:]
synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16NO5PS2" RELATED FORMULA [ChEBI:]
synonym: "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JISACBWYRJHSMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:53063
name: 2,4,6-trinitrobenzenesulfonic acid
def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 6-positions." []
synonym: "Picryl sulfonic acid" RELATED [ChemIDplus:]
synonym: "TNBS" RELATED [ChEBI:]
synonym: "2,4,6-Trinitrobenzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "2,4,6-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trinitrobenzenesulfonic acid" RELATED [ChemIDplus:]
synonym: "picrylsulfonic acid" RELATED [ChEBI:]
synonym: "2,4,6-Trinitrobenzene-1-sulfonic acid" RELATED [ChemIDplus:]
synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHJVRSWLHSJWIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:33555

[Term]
id: CHEBI:53070
name: 2,4-dinitrobenzenesulfonic acid
def: "A benzenesulfonic acid compound with two nitro substituents in the 2- and 4-positions." []
synonym: "DNBS" RELATED [ChEBI:]
synonym: "2,4-Dinitrobenzenesulphonic acid" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrobenzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "dinitrobenzenesulfonic acid" RELATED [ChEBI:]
synonym: "C6H4N2O7S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555
is_a: CHEBI:35716
relationship: is_conjugate_acid_of CHEBI:53069

[Term]
id: CHEBI:53506
name: 2,4,5-trinitrobenzenesulfonic acid
def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 5-positions." []
synonym: "TNBS" RELATED [ChEBI:]
synonym: "2,4,5-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUPDIVYMUZMPMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33555
is_a: CHEBI:35716

[Term]
id: CHEBI:38025
name: hydroxylamine O-sulfonic acid
synonym: "hydroxylamine O-sulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:33551

[Term]
id: CHEBI:23356
name: S-substituted coenzyme M
synonym: "S-substituted coenzymes M" RELATED [ChEBI:]
is_a: CHEBI:33551

[Term]
id: CHEBI:17827
name: methyl-CoM
alt_id: CHEBI:975
alt_id: CHEBI:19421
alt_id: CHEBI:11478
def: "A S-substituted coenzyme M that has formula C3H8O3S2." []
synonym: "Methylcoenzym M" RELATED [ChEBI:]
synonym: "metilcoenzima M" RELATED [ChEBI:]
synonym: "2-(methylthio)ethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "2-(methylsulfanyl)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl coenzyme M" RELATED [ChemIDplus:]
synonym: "methyl-coenzyme M" RELATED [UM-BBD:]
synonym: "Methyl CoM" RELATED [KEGG COMPOUND:]
synonym: "2-(Methylthio)ethanesulfonate" RELATED [KEGG COMPOUND:]
synonym: "Methylcoenzyme M" RELATED [KEGG COMPOUND:]
synonym: "C3H8O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGMRHOCVEPGURB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58286
is_a: CHEBI:23356

[Term]
id: CHEBI:24744
name: 2-hydroxypropyl-CoM
def: "A S-substituted coenzyme M that has formula C5H12O4S2." []
synonym: "2-[(2-hydroxypropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O4S2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23356

[Term]
id: CHEBI:18354
name: (R)-2-hydroxypropyl-CoM
alt_id: CHEBI:311
alt_id: CHEBI:18652
alt_id: CHEBI:11470
def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." []
synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(R)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:]
synonym: "(R)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-hydroxypropyl-CoM" EXACT [ChEBI:]
synonym: "2-(R)-hydroxypropyl-CoM" RELATED [UniProt:]
synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58458
is_a: CHEBI:24744

[Term]
id: CHEBI:18288
name: (S)-2-hydroxypropyl-CoM
alt_id: CHEBI:18740
alt_id: CHEBI:382
alt_id: CHEBI:11471
def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." []
synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxypropyl-CoM" EXACT [ChEBI:]
synonym: "2-(S)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "2-(S)-hydroxypropyl-CoM" RELATED [UniProt:]
synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58430
is_a: CHEBI:24744

[Term]
id: CHEBI:15881
name: 2-oxopropyl-CoM
alt_id: CHEBI:1259
alt_id: CHEBI:11644
alt_id: CHEBI:11463
alt_id: CHEBI:19759
def: "The S-(2-oxopropyl) derivative of coenzyme M." []
synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ketopropyl-CoM" RELATED [UM-BBD:]
synonym: "2-Oxopropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "2-(2-Oxopropylthio)ethanesulfonate" RELATED [KEGG COMPOUND:]
synonym: "C5H10O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23356
relationship: is_conjugate_acid_of CHEBI:57552

[Term]
id: CHEBI:39005
name: 2-(N-morpholino)ethanesulfonic acid
def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." []
synonym: "2-(4-morpholinyl)ethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "2-morpholinoethanesulphonic acid" RELATED [ChemIDplus:]
synonym: "2-(N-Morpholino)aethansulfonsaeure" RELATED [ChEBI:]
synonym: "2-(N-Morpholino)ethansulfonsaeure" RELATED [ChEBI:]
synonym: "2-(morpholin-4-yl)ethanesulfonic acid" RELATED [IUPAC:]
synonym: "4-morpholineethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "MES" RELATED [ChemIDplus:]
synonym: "2-(N-morpholino)ethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "4-morpholinethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "2-morpholin-4-ylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:39006
is_a: CHEBI:39010

[Term]
id: CHEBI:44115
name: 3-(N-morpholino)propanesulfonic acid
alt_id: CHEBI:39070
alt_id: CHEBI:44110
def: "A Good's buffer substance, pKa = 7.2 at 20 degreeC." []
synonym: "morpholinopropane sulfonic acid" RELATED [ChemIDplus:]
synonym: "3-morpholinopropanesulfonic acid" RELATED [ChemIDplus:]
synonym: "3-morpholin-4-ylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "MOPS" RELATED [ChemIDplus:]
synonym: "3[N-MORPHOLINO]PROPANE SULFONIC ACID" RELATED [PDBeChem:]
synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39074
relationship: is_conjugate_acid_of CHEBI:39075
is_a: CHEBI:33551

[Term]
id: CHEBI:46782
name: pyrrolidinesulfonic acid
synonym: "pyrrolidinesulfonic acids" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:33551

[Term]
id: CHEBI:46852
name: N-(sulfoalkyl)piperazine
synonym: "N-(sulfoalkyl)piperazines" RELATED [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:33551

[Term]
id: CHEBI:39033
name: PIPES
is_a: CHEBI:46852

[Term]
id: CHEBI:44933
name: 2,2'-piperazine-1,4-diylbisethanesulfonic acid
alt_id: CHEBI:39012
alt_id: CHEBI:44931
def: "A Good's buffer substance, pKa = 6.8 at 20 degreeC." []
synonym: "2,2'-(piperazine-1,4-diyl)bis(ethanesulphonic) acid" RELATED [ChemIDplus:]
synonym: "1,4-piperazinebis(ethanesulfonic acid)" RELATED [ChemIDplus:]
synonym: "2,2'-piperazine-1,4-diyldiethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Piperazinediethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)" RELATED [PDBeChem:]
synonym: "C8H18N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39033
relationship: is_conjugate_acid_of CHEBI:39034

[Term]
id: CHEBI:39034
name: 2,2'-piperazine-1,4-diylbisethanesulfonate
def: "A PIPES that has formula C8H16N2O6S2." []
synonym: "2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39033
relationship: is_conjugate_base_of CHEBI:44933

[Term]
id: CHEBI:48511
name: triflic acid
def: "A sulfur oxoacid derivative that has formula CHF3O3S." []
synonym: "trifluoromethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trifluormethansulfonsaeure" RELATED [ChEBI:]
synonym: "CF3SO3H" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoromethane sulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoromethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "trifluoromethanesulphonic acid" RELATED [ChemIDplus:]
synonym: "acide trifluoromethanesulfonique" RELATED [ChEBI:]
synonym: "TfOH" RELATED [ChEBI:]
synonym: "1,1,1-trifluoromethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "acide triflique" RELATED [ChEBI:]
synonym: "HOTf" RELATED [ChEBI:]
synonym: "Triflic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CHF3O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33424
is_a: CHEBI:37143
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:48547

[Term]
id: CHEBI:48510
name: triflate group
synonym: "perfluoromethanesulfonate" RELATED [ChEBI:]
synonym: "1,1,1-trifluoromethanesulfonate" RELATED [ChEBI:]
synonym: "-OSO2CF3" RELATED [ChEBI:]
synonym: "Trifluormethansulfonyloxy" RELATED [ChEBI:]
synonym: "-OTf" RELATED [ChEBI:]
synonym: "Triflat-Rest" RELATED [ChEBI:]
synonym: "(trifluoromethanesulfonyl)oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "(trifluoromethylsulfonyl)oxy" RELATED [IUPAC:]
synonym: "Trifluormethansulfonyloxyrest" RELATED [ChEBI:]
synonym: "Triflatgruppe" RELATED [ChEBI:]
synonym: "CF3SO3-" RELATED [ChEBI:]
synonym: "Trifluormethansulfonyloxygruppe" RELATED [ChEBI:]
synonym: "trifluoromethanesulfonate group" RELATED [ChEBI:]
synonym: "CF3O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:48485
name: 2-phenoxy-6-quinolyl triflate
def: "A triflate ester that has formula C16H10F3NO4S." []
synonym: "2-phenoxyquinolin-6-yl trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenoxy-6-quinolinyl trifluoromethanesulfonate" RELATED [Patent:]
synonym: "C16H10F3NO4S" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCMMUUBOIDYZGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:52473

[Term]
id: CHEBI:48548
name: triflyl group
synonym: "Tf" RELATED [ChEBI:]
synonym: "trifluoromethylsulfonyl" RELATED [IUPAC:]
synonym: "-SO2CF3" RELATED [ChEBI:]
synonym: "Trifluormethansulfonylrest" RELATED [ChEBI:]
synonym: "Trifluormethansulfonylgruppe" RELATED [ChEBI:]
synonym: "Triflylgruppe" RELATED [ChEBI:]
synonym: "trifluoromethanesulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48509
name: triflic anhydride
def: "An organosulfonic anhydride that has formula C2F6O5S2." []
synonym: "trifluoromethanesulfonic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1-trifluoromethanesulfonic acid 1,1'-anhydride" RELATED [ChemIDplus:]
synonym: "C2F6O5S2" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJKHJLXJJJATHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48899

[Term]
id: CHEBI:52473
name: triflate ester
def: "A compound of the general formula CF3SO3R where R is an organyl group." []
synonym: "Trifluoromethanesulfonate ester" RELATED [ChEBI:]
synonym: "Trifluoromethanesulphonate ester" RELATED [ChEBI:]
synonym: "C2H3F3O3S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:41239
name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
is_a: CHEBI:37947
is_a: CHEBI:33551

[Term]
id: CHEBI:42316
name: 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium
is_a: CHEBI:37947
is_a: CHEBI:33551

[Term]
id: CHEBI:17905
name: coenzyme M
alt_id: CHEBI:11608
alt_id: CHEBI:1185
alt_id: CHEBI:19673
alt_id: CHEBI:41549
alt_id: CHEBI:13366
alt_id: CHEBI:14011
def: "An organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur." []
synonym: "2-mercaptoethylsulfonate" RELATED [IUBMB:]
synonym: "2-sulfanylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzima M" RELATED [ChEBI:]
synonym: "2-sulfanylethylsulfonate" RELATED [IUBMB:]
synonym: "2-mercaptoethanesulphonic acid" RELATED [ChemIDplus:]
synonym: "2-mercaptoethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "beta-mercaptoethanesulfonic acid" RELATED [ChemIDplus:]
synonym: "Coenzym M" RELATED [ChEBI:]
synonym: "HS-CoM" RELATED [KEGG COMPOUND:]
synonym: "2-Mercaptoethanesulfonate" RELATED [KEGG COMPOUND:]
synonym: "CoM" RELATED [KEGG COMPOUND:]
synonym: "Coenzyme M" EXACT [KEGG COMPOUND:]
synonym: "reduced CoM" RELATED [ChEBI:]
synonym: "reduced coenzyme M" RELATED [ChEBI:]
synonym: "1-THIOETHANESULFONIC ACID" RELATED [PDBeChem:]
synonym: "CoM" RELATED [UniProt:]
synonym: "C2H6O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)CCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:58319

[Term]
id: CHEBI:51756
name: Alexa Fluor 532
def: "An organosulfonic acid that has formula C34H33N3O11S2." []
synonym: "5-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,3,3,7,7,8-hexamethyl-2,3,7,8-tetrahydro-1H-pyrano[3,2-f:5,6-f']diindole-10,12-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 532 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C34H33N3O11S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].CC1Nc2c(cc3c(Oc4c(c5=NC(C)C(C)(C)c5cc4=C3c3ccc(cc3)C(=O)ON3C(=O)CCC3=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H33N3O11S2/c1-15-33(3,4)21-13-19-25(17-7-9-18(10-8-17)32(40)48-37-23(38)11-12-24(37)39)20-14-22-27(36-16(2)34(22,5)6)31(50(44,45)46)29(20)47-28(19)30(26(21)35-15)49(41,42)43/h7-10,13-16,35H,11-12H2,1-6H3,(H,41,42,43)(H,44,45,46)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHVNXSBKJGAXKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:33551

[Term]
id: CHEBI:51744
name: Alexa Fluor 350
def: "A chromenone that has formula C16H14N2O9S." []
synonym: "7-amino-3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-4-methyl-2-oxo-2H-chromene-6-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alexa Fluor 350 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C16H14N2O9S" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12N2O9S/c1-6-7-4-10(27(22,23)24)8(16)5-9(7)25-14(20)13(6)15(21)26-17-11(18)2-3-12(17)19/h4-5H,2-3,16H2,1H3,(H,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQKRJGROIYVHSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445
is_a: CHEBI:38275
is_a: CHEBI:33551

[Term]
id: CHEBI:53278
name: poly(styrene-4-sulfonic acid)
def: "A polymer composed of repeating 4-ethylbenzenesulfonic acid units." []
synonym: "poly[1-(4-sulfophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(styrene sulfonic acid)" RELATED [SUBMITTER:]
synonym: "Polystyrene sulfonate" RELATED [ChemIDplus:]
synonym: "polystyrene sulfonic acid" RELATED [SUBMITTER:]
synonym: "Tolevamer" RELATED INN [ChemIDplus:]
synonym: "Polystyrene sulfonic acid" RELATED [ChemIDplus:]
synonym: "PSSA" RELATED [SUBMITTER:]
synonym: "polystyrenesulfonic acid" RELATED [SUBMITTER:]
synonym: "4-Ethenylbenzenesulfonic acid homopolymer" RELATED [ChemIDplus:]
synonym: "(C8H8O3S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270
relationship: is_conjugate_acid_of CHEBI:53277
is_a: CHEBI:33551

[Term]
id: CHEBI:50010
name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonic acid
def: "An organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions." []
synonym: "Calcofluor M2R" RELATED [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:]
synonym: "C.I. Fluorescent brightening agent 28" RELATED [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid" RELATED [ChemIDplus:]
synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calcofluor White M2R" RELATED [ChemIDplus:]
synonym: "4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid" RELATED [ChemIDplus:]
synonym: "C40H44N12O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26775
relationship: is_conjugate_acid_of CHEBI:50012
is_a: CHEBI:33551
is_a: CHEBI:26588

[Term]
id: CHEBI:38029
name: carbohydrate sulfonate
synonym: "carbohydrate sulfonates" RELATED [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:63299

[Term]
id: CHEBI:18953
name: D-mannitol 1,6-bis(methanesulfonate)
is_a: CHEBI:38029

[Term]
id: CHEBI:18954
name: L-mannitol 1,6-bis(methanesulfonate)
is_a: CHEBI:38029

[Term]
id: CHEBI:15855
name: UDP-6-sulfoquinovose
alt_id: CHEBI:9810
alt_id: CHEBI:13452
def: "A UDP-sugar having 6-sulfoquinovose as the sugar component." []
synonym: "uridine 5'-[3-(6-sulfo-alpha-D-quinovopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-6-sulfoquinovose" EXACT [KEGG COMPOUND:]
synonym: "C15H23N2O19P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
is_a: CHEBI:38029
relationship: is_conjugate_acid_of CHEBI:60009

[Term]
id: CHEBI:35719
name: sulfamic acids
def: "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives." []
synonym: "sulfamic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33552

[Term]
id: CHEBI:9330
name: sulfamic acid
def: "The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms." []
synonym: "sulphamic acid" RELATED [ChemIDplus:]
synonym: "Imidosulfonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "sulphamidic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfamic acid" EXACT [KEGG COMPOUND:]
synonym: "Amidosulfuric acid" RELATED [NIST Chemistry WebBook:]
synonym: "amidohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfamidic acid" RELATED [KEGG COMPOUND:]
synonym: "sulfamic acid" EXACT [IUPAC:]
synonym: "Sulfaminic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Aminosulfonic acid" RELATED [KEGG COMPOUND:]
synonym: "Amidosulfuric acid" RELATED [KEGG COMPOUND:]
synonym: "Sulfamidsaeure" RELATED [ChEBI:]
synonym: "Amidoschwefelsaeure" RELATED [ChEBI:]
synonym: "sulfuramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(NH2)O2(OH)]" RELATED [IUPAC:]
synonym: "H3NO3S" RELATED FORMULA [ChEBI:]
synonym: "NS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIACRCGMVDHOTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35719

[Term]
id: CHEBI:21794
name: N-sulfoglucosamine
synonym: "N-sulfoglucosamine" EXACT [ChEBI:]
synonym: "N-sulfo-glucosamines" RELATED [ChEBI:]
synonym: "N-sulfoglucosamines" RELATED [ChEBI:]
is_a: CHEBI:21638

[Term]
id: CHEBI:17316
name: 2-N,6-O-disulfo-D-glucosamine
alt_id: CHEBI:12628
alt_id: CHEBI:12421
alt_id: CHEBI:21812
alt_id: CHEBI:7361
alt_id: CHEBI:7068
def: "A N-sulfoglucosamine that has formula C6H13NO11S2." []
synonym: "2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-N-sulfo-6-O-sulfo-D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2,6-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "N,6-O-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO11S2" RELATED FORMULA [ChEBI:]
synonym: "C6H13NO11S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQSMUQUKNCGJCT-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37878
relationship: is_conjugate_acid_of CHEBI:58102
is_a: CHEBI:21794

[Term]
id: CHEBI:16702
name: N-sulfo-D-glucosamine
alt_id: CHEBI:7343
alt_id: CHEBI:12528
def: "A N-sulfoglucosamine that has formula C6H13NO8S." []
synonym: "2-deoxy-2-sulfoamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Sulfo-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRDZVHCOEWJPOB-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21794
relationship: is_conjugate_acid_of CHEBI:57868

[Term]
id: CHEBI:17446
name: 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine
alt_id: CHEBI:1479
alt_id: CHEBI:19945
alt_id: CHEBI:11755
def: "A N-sulfoglucosamine that has formula C12H21NO17S2." []
synonym: "2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C12H21NO17S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRPMVGCTWVCEFA-STDISIGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37878
relationship: is_conjugate_acid_of CHEBI:58150
is_a: CHEBI:21794
is_a: CHEBI:24405
is_a: CHEBI:22480

[Term]
id: CHEBI:48199
name: sulfamate ester
synonym: "sulfamate esters" RELATED [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:43716
name: 5'-O-sulfamoyladenosine
is_a: CHEBI:48199

[Term]
id: CHEBI:48266
name: sulfamoyl group
synonym: "aminosulfonyl" RELATED [IUPAC:]
synonym: "H2N-SO2-" RELATED [IUPAC:]
synonym: "sulfamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:15964
name: cyclohexylsulfamic acid
alt_id: CHEBI:14055
alt_id: CHEBI:4018
alt_id: CHEBI:23486
def: "A sulfamic acid carrying an N-cyclohexyl substituent." []
synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohexylsulfamic acid" EXACT [UniProt:]
synonym: "Cylamic acid" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexylsulfamate" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexylamide sulfate" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexylsulfamic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35719
relationship: is_conjugate_acid_of CHEBI:57592

[Term]
id: CHEBI:40118
name: \{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl\}sulfamic acid
def: "A sulfamic acid that has formula C21H21N5O5S." []
synonym: "{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID" RELATED [PDBeChem:]
synonym: "C21H21N5O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46809
is_a: CHEBI:35719

[Term]
id: CHEBI:45686
name: (4aS)-10-[(2S,3S,4R)-5-\{[(S)-\{[(S)-\{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy\}(hydroxy)phosphoryl]oxy\}(hydroxy)phosphoryl]oxy\}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid
synonym: "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)C3=NC(=O)NC(=O)[C@H]3N(c2cc1C)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCBOBURWKHIISA-LDVRFEIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35719

[Term]
id: CHEBI:35358
name: sulfonamide
def: "An amide of a sulfonic acid RS(=O)2NR'2." []
synonym: "sulfonamides" RELATED [ChEBI:]
synonym: "sulfonamides" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33552
is_a: CHEBI:33256

[Term]
id: CHEBI:45373
name: sulfanilamide
alt_id: CHEBI:9333
alt_id: CHEBI:45370
def: "Molecule containing the sulfonamide functional group attached to aniline at the 4-position." []
synonym: "SA" RELATED [ChEBI:]
synonym: "sulphanilamide" RELATED [ChEBI:]
synonym: "Sulfanilamide" EXACT [KEGG COMPOUND:]
synonym: "Sulfamine" RELATED [KEGG COMPOUND:]
synonym: "sulfamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-aminobenzenesulfamide" RELATED [NIST Chemistry WebBook:]
synonym: "Streptocide" RELATED [NIST Chemistry WebBook:]
synonym: "p-aminobenzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "SULFANILAMIDE" EXACT [PDBeChem:]
synonym: "C6H8N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:53016
name: sulfamethoxazole hydroxylamine
def: "A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." []
synonym: "Sulfamethoxazole hydroxylamine" EXACT [ChemIDplus:]
synonym: "SMX-NHOH" RELATED [ChEBI:]
synonym: "Smx-HA" RELATED [ChemIDplus:]
synonym: "4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "4-(hydroxyamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N3O4S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJAMPGKHIZXVFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:55373

[Term]
id: CHEBI:53017
name: nitrososulfamethoxazole
def: "A sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." []
synonym: "N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "SMX-NO" RELATED [ChEBI:]
synonym: "N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide" RELATED [ChemIDplus:]
synonym: "4-Nitrososulfamethoxazole" RELATED [ChemIDplus:]
synonym: "nitroso sulphamethoxazole" RELATED [ChEBI:]
synonym: "C10H9N3O4S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHNQGDUYHCZZPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55373
is_a: CHEBI:35358
is_a: CHEBI:35800

[Term]
id: CHEBI:31169
name: N-acetylsulfamethoxazole
def: "A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." []
synonym: "N(4)-Acetylsulfulfamethoxazole" RELATED [ChemIDplus:]
synonym: "sulfamethoxazole acetate" RELATED [ChEBI:]
synonym: "Gantanol (TN)" RELATED [KEGG DRUG:]
synonym: "N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylsulfamethoxazole" RELATED [KEGG COMPOUND:]
synonym: "N(4)-Acetylsulfisomezole" RELATED [ChemIDplus:]
synonym: "SMX-acetate" RELATED [ChEBI:]
synonym: "N4-Acetylsulfamethoxazole" RELATED [ChemIDplus:]
synonym: "4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide" RELATED [ChemIDplus:]
synonym: "Sulfisomezole-N(4)-acetate" RELATED [ChemIDplus:]
synonym: "C12H13N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXPIUNZCALHVBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55373
is_a: CHEBI:35358

[Term]
id: CHEBI:32166
name: sulfisomidine
def: "A pyrimidine compound having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." []
synonym: "solfisomidina" RELATED INN [ChemIDplus:]
synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "Sulphasomidine" RELATED [ChemIDplus:]
synonym: "2,6-Dimethyl-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfisomidine" EXACT [ChemIDplus:]
synonym: "Sulfasomidine" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfaisodimidinum" RELATED INN [ChemIDplus:]
synonym: "Sulfaisodimidine" RELATED [KEGG DRUG:]
synonym: "6-Sulfanilamido-2,4-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "4-Sulfa-2,6-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "4-Sulfanilamido-2,6-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin" RELATED [ChemIDplus:]
synonym: "6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "2,4-Dimethyl-6-sulfanilamidopyrimidine" RELATED [ChemIDplus:]
synonym: "C12H14N4O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZMCKZRAOLZXAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:102516
name: sulfamethoxypyridazine
def: "A pyridazine compound having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position." []
synonym: "6-Methoxy-3-sulfanilamidopyridazine" RELATED [ChemIDplus:]
synonym: "N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "sulfamethoxypyridazine" RELATED INN [KEGG DRUG:]
synonym: "3-p-Aminobenzenesulphonamido-6-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "sulfamethoxypyridazinum" RELATED INN [ChemIDplus:]
synonym: "Sulfametoxipiridazine" RELATED [ChemIDplus:]
synonym: "6-Methoxy-3-pyridazinylsulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "sulfamethoxipyridazine" RELATED [ChEBI:]
synonym: "3-Sulfanilamide-6-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine" RELATED [NIST Chemistry WebBook:]
synonym: "3-Methoxy-6-sulfanylamidopyridazine" RELATED [ChemIDplus:]
synonym: "3-Sulfanilamido-6-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "6-Sulfanilamido-3-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "Solfametossipiridazina" RELATED [ChemIDplus:]
synonym: "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-Aminobenzenesulfamido)-6-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "3-Sulfa-6-methoxypyridazine" RELATED [ChemIDplus:]
synonym: "sulfametoxipiridazina" RELATED INN [ChemIDplus:]
synonym: "Sulphamethoxypyridazine" RELATED [ChemIDplus:]
synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLYWMPOKSSWJAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37921

[Term]
id: CHEBI:53727
name: sulfamethoxydiazine
def: "A pyrimidine compound having a methoxy substituents at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "Sulfameter" RELATED [ChemIDplus:]
synonym: "4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "Solfametossidiazina" RELATED [ChemIDplus:]
synonym: "Sulfamethoxypyrimidine" RELATED [ChemIDplus:]
synonym: "Sulphamethoxydiazine" RELATED [ChemIDplus:]
synonym: "sulfamethoxidiazine" RELATED [ChEBI:]
synonym: "2-Sulfanilamido-5-methoxypyrimidin" RELATED [ChemIDplus:]
synonym: "N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "Sulfa-5-methoxypyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfamethoxine" RELATED [ChemIDplus:]
synonym: "5-Methoxysulfadiazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-Sulfanilamido-5-methoxypyrimidine" RELATED [ChemIDplus:]
synonym: "4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfametoxydiazine" RELATED INN [KEGG DRUG:]
synonym: "2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine" RELATED [ChemIDplus:]
synonym: "5-Methoxy-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:]
synonym: "sulfametoxidiazina" RELATED INN [ChemIDplus:]
synonym: "sulfametoxydiazinum" RELATED INN [ChemIDplus:]
synonym: "Sulphameter" RELATED [NIST Chemistry WebBook:]
synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPTONYMQFTZPKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:102265
name: sulfamethazine
def: "A pyrimidine compound having methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" RELATED [ChEMBL:]
synonym: "4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "sulfadimidinum" RELATED INN [ChemIDplus:]
synonym: "Sulphadimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfadimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "2-Sulfanilamido-4,6-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfametazyny" RELATED [ChemIDplus:]
synonym: "Sulfamezathine" RELATED [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [ChemIDplus:]
synonym: "sulfadimidina" RELATED INN [ChemIDplus:]
synonym: "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin" RELATED [ChemIDplus:]
synonym: "Sulphamethazine" RELATED [ChemIDplus:]
synonym: "sulfadimidine" RELATED INN [KEGG DRUG:]
synonym: "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin" RELATED [ChEBI:]
synonym: "Sulfametazina" RELATED [ChemIDplus:]
synonym: "SMZ" RELATED [ChEBI:]
synonym: "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide" RELATED [ChEMBL:]
synonym: "4,6-Dimethyl-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfadimethyldiazine" RELATED [ChemIDplus:]
synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:102130
name: sulfamerazine
def: "A pyrimidine compound having a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "Sulphamerazine" RELATED [ChemIDplus:]
synonym: "2-(Sulfanilamido)-4-methylpyrimidine" RELATED [ChemIDplus:]
synonym: "2-Sulfa-4-methylpyrimidine" RELATED [ChemIDplus:]
synonym: "sulfamerazine" RELATED INN [KEGG DRUG:]
synonym: "N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin" RELATED [ChemIDplus:]
synonym: "N-(4-Methyl-2-pyrimidyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfamerazinum" RELATED INN [ChemIDplus:]
synonym: "sulfamerazina" RELATED INN [ChemIDplus:]
synonym: "Sulfamethyldiazine" RELATED [ChemIDplus:]
synonym: "2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine" RELATED [ChemIDplus:]
synonym: "2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "C11H12N4O2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPPBRPIAZZHUNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:132842
name: sulfapyridine
def: "A pyridine compound having a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "4-(2-Pyridinylsulfonyl)aniline" RELATED [DrugBank:]
synonym: "2-(p-Aminobenzenesulphonamido)pyridine" RELATED [ChemIDplus:]
synonym: "Solfapiridina" RELATED [ChemIDplus:]
synonym: "4-Amino-N,2-pyridinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "N(1)-2-Pyridylsulfanilamide" RELATED [DrugBank:]
synonym: "Sulphapyridine" RELATED [DrugBank:]
synonym: "4-[(2-Pyridylamino)sulfonyl]aniline" RELATED [DrugBank:]
synonym: "4-amino-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-N-pyridin-2-yl-benzenesulfonamide" RELATED [ChEMBL:]
synonym: "2-Sulfanilamidopyridin" RELATED [ChemIDplus:]
synonym: "sulfapyridine" RELATED INN [KEGG DRUG:]
synonym: "2-Sulfanilamidopyridine" RELATED [DrugBank:]
synonym: "2-Sulfapyridine" RELATED [DrugBank:]
synonym: "sulfapiridina" RELATED INN [ChemIDplus:]
synonym: "sulfapyridinum" RELATED INN [ChemIDplus:]
synonym: "2-Sulfanilylaminopyridine" RELATED [DrugBank:]
synonym: "N(1)-Pyridylsulfanilamide" RELATED [DrugBank:]
synonym: "N-2-Pyridylsulfanilamide" RELATED [DrugBank:]
synonym: "C11H11N3O2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:102484
name: sulfisoxazole
alt_id: CHEBI:9343
def: "A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms." []
synonym: "Sulphisoxazol" RELATED [DrugBank:]
synonym: "Sulfofurazole" RELATED [DrugBank:]
synonym: "Sulfafurazol" RELATED [DrugBank:]
synonym: "Sulfisoxazol" RELATED [DrugBank:]
synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide" RELATED [ChemIDplus:]
synonym: "5-Sulfanilamido-3,4-dimethylisoxazole" RELATED [ChemIDplus:]
synonym: "5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:]
synonym: "sulfafurazole" RELATED INN [KEGG DRUG:]
synonym: "5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:]
synonym: "Sulphofurazole" RELATED [DrugBank:]
synonym: "3,4-Dimethyl-5-sulfonamidoisoxazole" RELATED [ChemIDplus:]
synonym: "3,4-Dimethylisoxazole-5-sulfanilamide" RELATED [ChemIDplus:]
synonym: "3,4-Dimethylisoxazole-5-sulphanilamide" RELATED [ChemIDplus:]
synonym: "4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide" RELATED [ChemIDplus:]
synonym: "5-Sulphanilamido-3,4-dimethyl-isoxazole" RELATED [ChemIDplus:]
synonym: "5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus:]
synonym: "Sulfisonazole" RELATED [DrugBank:]
synonym: "Sulfasoxazole" RELATED [DrugBank:]
synonym: "Sulfaisoxazole" RELATED [DrugBank:]
synonym: "Sulphaisoxazole" RELATED [DrugBank:]
synonym: "Sulphafurazol" RELATED [DrugBank:]
synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide" RELATED [ChemIDplus:]
synonym: "sulfafurazolum" RELATED INN [ChemIDplus:]
synonym: "3,4-Dimethyl-5-sulphonamidoisoxazole" RELATED [ChemIDplus:]
synonym: "Sulfisoxasole" RELATED [DrugBank:]
synonym: "Sulfadimethylisoxazole" RELATED [DrugBank:]
synonym: "3,4-Dimethyl-5-sulfanilamidoisoxazole" RELATED [ChemIDplus:]
synonym: "Sulphadimethylisoxazole" RELATED [NIST Chemistry WebBook:]
synonym: "Sulphafurazole" RELATED [DrugBank:]
synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "3,4-Dimethyl-5-sulphanilamidoisoxazole" RELATED [ChemIDplus:]
synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "C11H13N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55373
is_a: CHEBI:35358

[Term]
id: CHEBI:61017
name: sulfadiazine hydroxylamine
def: "A pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position." []
synonym: "sulfadiazine 4-hydroxylamine" RELATED [ChEBI:]
synonym: "4-(hydroxyamino)-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N4O3S" RELATED FORMULA [ChEBI:]
synonym: "ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHNNTIGNLIYDOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:39447

[Term]
id: CHEBI:61018
name: nitrososulfadiazine
def: "A pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position." []
synonym: "nitroso sulfadiazine" RELATED [ChEBI:]
synonym: "4-nitroso-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8N4O3S" RELATED FORMULA [ChEBI:]
synonym: "O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7H,(H,11,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTWHJLLRQPFWSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:39447
is_a: CHEBI:35800

[Term]
id: CHEBI:61021
name: sulfapyridine hydroxylamine
def: "A pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position." []
synonym: "4-(hydroxyamino)-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N3O3S" RELATED FORMULA [ChEBI:]
synonym: "ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8,13,15H,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOXBYIPVNKSIPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:35358

[Term]
id: CHEBI:61023
name: nitrososulfapyridine
def: "A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position." []
synonym: "nitroso sulfapyridine" RELATED [ChEBI:]
synonym: "4-nitroso-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H9N3O3S" RELATED FORMULA [ChEBI:]
synonym: "O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8H,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSKSJHKKONCCLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35800
is_a: CHEBI:35358
is_a: CHEBI:26421

[Term]
id: CHEBI:32161
name: sulfadimethoxine
def: "A pyrimidine compound having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." []
synonym: "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "sulfadimethoxinum" RELATED INN [ChemIDplus:]
synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agribon (TN)" RELATED [KEGG DRUG:]
synonym: "Abcid (TN)" RELATED [KEGG DRUG:]
synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfadimethoxine" EXACT [KEGG DRUG:]
synonym: "Sulphadimethoxine" RELATED [ChemIDplus:]
synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" RELATED [ChemIDplus:]
synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:]
synonym: "sulfadimetoxina" RELATED INN [ChemIDplus:]
synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" RELATED [ChemIDplus:]
synonym: "Sulfadimethoxydiazine" RELATED [ChemIDplus:]
synonym: "C12H14N4O4S" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:9332
name: sulfamethoxazole
alt_id: CHEBI:102247
def: "A 1,2-oxazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position." []
synonym: "4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "Gantanol (TN)" RELATED [KEGG DRUG:]
synonym: "3-(p-Aminophenylsulfonamido)-5-methylisoxazole" RELATED [ChemIDplus:]
synonym: "SMX" RELATED [ChEBI:]
synonym: "3-Sulfanilamido-5-methylisoxazole" RELATED [ChemIDplus:]
synonym: "Sulfamethoxazole" EXACT [KEGG COMPOUND:]
synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N3O3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:55373

[Term]
id: CHEBI:3770
name: co-trimoxazole
def: "A two-component mixture comprising trimethoprim and sulfamethoxazole." []
synonym: "Trimethoprim-sulfamethoxazole" RELATED [KEGG DRUG:]
synonym: "Trimethoprim-sulfamethoxazole combination" RELATED [ChemIDplus:]
synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide - 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfamethoxazole - trimethoprim mixture" RELATED [KEGG DRUG:]
synonym: "Septra" RELATED BRAND_NAME [ChEBI:]
synonym: "Sulfamethoxazole-trimethoprim" RELATED [ChemIDplus:]
synonym: "Sulfamethoxazole trimethoprim" RELATED [ChemIDplus:]
synonym: "Trimethoprim and sulphamethoxazole" RELATED [ChemIDplus:]
synonym: "Sulfamethoxazole and trimethoprim" RELATED [ChemIDplus:]
synonym: "Sulfamethoxazole mixture with trimethoprim" RELATED [ChemIDplus:]
synonym: "Bactrim" RELATED BRAND_NAME [ChEBI:]
synonym: "Trimethoprim/sulfamethoxazole" RELATED [ChemIDplus:]
synonym: "Sulfamethoxazole / trimethoprim" RELATED [ChemIDplus:]
synonym: "Trimethoprim and sulfamethoxazole" RELATED [ChemIDplus:]
is_a: CHEBI:60004

[Term]
id: CHEBI:9328
name: sulfadiazine
def: "A pyrimidine compound having a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "4-amino-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-N-2-pyrimidinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-sulfanilylaminopyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "N(1)-2-pyrimidinylsulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "N(1)-2-pyrimidylsulfanilamide" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfadiazine" EXACT [KEGG COMPOUND:]
synonym: "sulphadiazine" RELATED [NIST Chemistry WebBook:]
synonym: "sulfapyrimidine" RELATED [ChemIDplus:]
synonym: "2-sulfanilamidopyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "C10H10N4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
relationship: is_conjugate_acid_of CHEBI:33127

[Term]
id: CHEBI:2687
name: amsacrine
def: "An acridine that has formula C21H19N3O3S." []
synonym: "Amsacrine" EXACT [KEGG COMPOUND:]
synonym: "4'-(9-Acridinylamino)methanesulfon-m-anisidide" RELATED [ChemIDplus:]
synonym: "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-(9-Acridinylamino)methanesulfon-meta-anisidide" RELATED [ChemIDplus:]
synonym: "mAMSA" RELATED [KEGG COMPOUND:]
synonym: "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide" RELATED [KEGG COMPOUND:]
synonym: "4'-(9-Acridinylamino)methanesulphon-m-anisidide" RELATED [ChemIDplus:]
synonym: "C21H19N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:22213

[Term]
id: CHEBI:44445
name: nimesulide
alt_id: CHEBI:44440
alt_id: CHEBI:7574
def: "An aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups." []
synonym: "4-NITRO-2-PHENOXYMETHANESULFONANILIDE" RELATED [PDBeChem:]
synonym: "4'-nitro-2'-phenoxymethanesulfonanilide" RELATED [ChemIDplus:]
synonym: "Nimesulide" EXACT [KEGG DRUG:]
synonym: "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:35618

[Term]
id: CHEBI:41423
name: celecoxib
alt_id: CHEBI:3520
alt_id: CHEBI:41418
def: "A pyrazole that has formula C17H14F3N3O2S." []
synonym: "Celecoxib" EXACT [KEGG COMPOUND:]
synonym: "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "Celebrex (TN)" RELATED [KEGG DRUG:]
synonym: "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14F3N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:26410
is_a: CHEBI:37143

[Term]
id: CHEBI:42429
name: 2,6-difluorobenzenesulfonamide
alt_id: CHEBI:42425
alt_id: CHEBI:32406
def: "A sulfonamide that has formula C6H5F2NO2S." []
synonym: "2,6-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:]
synonym: "2,6-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVVVGGCOFWWDEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:42566
name: 3,5-difluorobenzenesulfonamide
alt_id: CHEBI:42561
alt_id: CHEBI:32407
def: "A sulfonamide that has formula C6H5F2NO2S." []
synonym: "3,5-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:]
synonym: "3,5-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc(F)cc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKQPOVUFDWKPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:33269
name: 3-acetoxymercuri-4-aminobenzenesulfonamide
def: "An arylmercury compound that has formula C8H10HgN2O4S." []
synonym: "(acetyloxy)[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE" RELATED [PDBeChem:]
synonym: "(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [ChemIDplus:]
synonym: "3-acetoxymercuri-4-aminobenzenesulfonamide" EXACT [ChemIDplus:]
synonym: "3-amabs" RELATED [ChemIDplus:]
synonym: "C8H10HgN2O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEDUTBARXJHKFU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
is_a: CHEBI:35358

[Term]
id: CHEBI:49484
name: 3-mercuri-4-aminobenzenesulfonamide
alt_id: CHEBI:33254
alt_id: CHEBI:49481
def: "An arylmercury compound that has formula C6H7HgN2O2S." []
synonym: "[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [PDBeChem:]
synonym: "[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-MERCURI-4-AMINOBENZENESULFONAMIDE" EXACT [PDBeChem:]
synonym: "C6H7HgN2O2S" RELATED FORMULA [PDBeChem:]
synonym: "Nc1ccc(cc1[Hg])S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGGLGSZFQPTPPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
is_a: CHEBI:35358

[Term]
id: CHEBI:34435
name: toluene-4-sulfonamide
def: "A sulfonamide that has formula C7H9NO2S." []
synonym: "4-Toluenesulfonamide" RELATED [KEGG COMPOUND:]
synonym: "Tosylamide" RELATED [ChemIDplus:]
synonym: "p-Tolylsulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "p-Toluenesulfonamide" RELATED [ChemIDplus:]
synonym: "4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Tosylamide" RELATED [ChemIDplus:]
synonym: "C7H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMYRWZFENFIFIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:53782
name: N-chlorotoluene-p-sulfonamide
def: "Toluene-p-sulfonamide chlorinated at nitrogen." []
synonym: "N-chloro-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:]
synonym: "C7H8ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)NCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXTVQNIVUKXOIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
relationship: is_conjugate_acid_of CHEBI:53787

[Term]
id: CHEBI:3602
name: chloraminophenamide
is_a: CHEBI:35358

[Term]
id: CHEBI:3654
name: chlorthalidone
synonym: "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorthalidone" EXACT [KEGG COMPOUND:]
synonym: "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:]
synonym: "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine" RELATED [ChemIDplus:]
synonym: "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine" RELATED [ChemIDplus:]
synonym: "phthalamudine" RELATED [ChemIDplus:]
synonym: "phthalamodine" RELATED [ChemIDplus:]
synonym: "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:]
synonym: "chlorphthalidolone" RELATED [ChemIDplus:]
synonym: "Chlortalidone" RELATED [KEGG COMPOUND:]
synonym: "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:24897
is_a: CHEBI:36683

[Term]
id: CHEBI:35085
name: benzene-1-3-disulfonamide
is_a: CHEBI:35358

[Term]
id: CHEBI:32162
name: sulfamethopyrazine
is_a: CHEBI:38314
is_a: CHEBI:35358

[Term]
id: CHEBI:44274
name: 1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
is_a: CHEBI:35358

[Term]
id: CHEBI:45603
name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38275
is_a: CHEBI:35716

[Term]
id: CHEBI:45115
name: 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)pyrrolidin-1-ylmethyl]benzamidine
is_a: CHEBI:35359
is_a: CHEBI:37942
is_a: CHEBI:38275
is_a: CHEBI:35358

[Term]
id: CHEBI:45087
name: N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
is_a: CHEBI:37942
is_a: CHEBI:38275
is_a: CHEBI:46771
is_a: CHEBI:35358

[Term]
id: CHEBI:46950
name: sultam
def: "A sulfonamide in which the S-N bond is part of a ring." []
synonym: "sultams" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35358

[Term]
id: CHEBI:44567
name: (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide
is_a: CHEBI:46949
is_a: CHEBI:38038
is_a: CHEBI:46950

[Term]
id: CHEBI:40675
name: (3R,4S,5S,6R)-2-\{4-[(S)-hydroxy(methoxy)methyl]benzyl\}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide
is_a: CHEBI:46949
is_a: CHEBI:46950
is_a: CHEBI:38038

[Term]
id: CHEBI:42359
name: (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
is_a: CHEBI:36393
is_a: CHEBI:37143
is_a: CHEBI:24922
is_a: CHEBI:35358

[Term]
id: CHEBI:41212
name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:41232
name: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:35358
is_a: CHEBI:46977

[Term]
id: CHEBI:40732
name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:40640
name: (4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:40681
name: (4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:40727
name: 2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:40722
name: 2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:40728
name: (4R)-4-hydroxy-2-(thien-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:35358
is_a: CHEBI:46977
is_a: CHEBI:26961

[Term]
id: CHEBI:40676
name: (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358

[Term]
id: CHEBI:43393
name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358
is_a: CHEBI:38785

[Term]
id: CHEBI:43390
name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
is_a: CHEBI:46977
is_a: CHEBI:35358
is_a: CHEBI:38785

[Term]
id: CHEBI:3176
name: brinzolamide
alt_id: CHEBI:499968
synonym: "Brinzolamide" EXACT [KEGG COMPOUND:]
synonym: "Azopt" RELATED [KEGG DRUG:]
synonym: "(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:46977

[Term]
id: CHEBI:43411
name: 3,4-didehydro-N(4)-deethylbrinzolamide
def: "A sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group." []
synonym: "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" RELATED [PDBeChem:]
synonym: "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N3O5S3" RELATED FORMULA [ChEBI:]
synonym: "COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWGVKMKDRPFFRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:43561
name: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
def: "An isoquinoline that has formula C12H15N3O2S." []
synonym: "N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide" RELATED [ChemIDplus:]
synonym: "N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE" RELATED [PDBeChem:]
synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CNCCNS(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJWUXKNZVMEPPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:35358

[Term]
id: CHEBI:47495
name: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide
def: "An isoquinoline that has formula C12H15N3O2S." []
synonym: "N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE" RELATED [PDBeChem:]
synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CNCCNS(=O)(=O)c1cccc2cnccc12)=Cc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZXNDJNWUTGDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:35358

[Term]
id: CHEBI:47177
name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
is_a: CHEBI:38830
is_a: CHEBI:35358
is_a: CHEBI:37141

[Term]
id: CHEBI:47229
name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38830
is_a: CHEBI:37141

[Term]
id: CHEBI:47419
name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
is_a: CHEBI:37141
is_a: CHEBI:35358
is_a: CHEBI:38830
is_a: CHEBI:38418

[Term]
id: CHEBI:41411
name: 4-\{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:24129
is_a: CHEBI:48891

[Term]
id: CHEBI:41422
name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}-2-(trifluoromethyl)benzenesulfonamide
is_a: CHEBI:24129
is_a: CHEBI:35358
is_a: CHEBI:37143
is_a: CHEBI:48891

[Term]
id: CHEBI:41358
name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide
is_a: CHEBI:24129
is_a: CHEBI:35358
is_a: CHEBI:48891

[Term]
id: CHEBI:48100
name: pyridinesulfonamide
synonym: "pyridinesulfonamides" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:35358

[Term]
id: CHEBI:7478
name: naratriptan
def: "A heteroarylpiperidine that has formula C17H25N3O2S." []
synonym: "naratriptan" EXACT [IUPHAR:]
synonym: "naratriptan" RELATED INN [ChemIDplus:]
synonym: "naratriptan" RELATED INN [WHO MedNet:]
synonym: "naratriptan" RELATED INN [WHO MedNet:]
synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide" RELATED [ChemIDplus:]
synonym: "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide" RELATED [IUPHAR:]
synonym: "naratriptanum" RELATED INN [WHO MedNet:]
synonym: "C17H25N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:27162
is_a: CHEBI:48585

[Term]
id: CHEBI:47742
name: (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one
is_a: CHEBI:35358
is_a: CHEBI:37948
is_a: CHEBI:35624
is_a: CHEBI:38207
is_a: CHEBI:36683
is_a: CHEBI:48275
is_a: CHEBI:48585

[Term]
id: CHEBI:43844
name: (4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino\}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:35358
is_a: CHEBI:48588

[Term]
id: CHEBI:42211
name: 4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl\}amino)benzenesulfonamide
is_a: CHEBI:48435
is_a: CHEBI:35358

[Term]
id: CHEBI:43051
name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
is_a: CHEBI:46908
is_a: CHEBI:38338
is_a: CHEBI:35358

[Term]
id: CHEBI:46257
name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
is_a: CHEBI:38338
is_a: CHEBI:35358

[Term]
id: CHEBI:41759
name: 4-(\{5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl\}amino)-N,N-dimethylbenzenesulfonamide
is_a: CHEBI:38669
is_a: CHEBI:35358

[Term]
id: CHEBI:42275
name: 4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
is_a: CHEBI:48435
is_a: CHEBI:35358

[Term]
id: CHEBI:42134
name: 4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:48435

[Term]
id: CHEBI:42182
name: 4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
is_a: CHEBI:48435
is_a: CHEBI:35358

[Term]
id: CHEBI:43696
name: N-[2-(\{2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl\}amino)ethyl]naphthalene-2-sulfonamide
is_a: CHEBI:46969
is_a: CHEBI:38338
is_a: CHEBI:25477
is_a: CHEBI:35358

[Term]
id: CHEBI:47743
name: 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-\{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino\}propyl]naphthalene-2-sulfonamide
is_a: CHEBI:48634
is_a: CHEBI:36393
is_a: CHEBI:25477
is_a: CHEBI:35358
is_a: CHEBI:22063
is_a: CHEBI:36683

[Term]
id: CHEBI:42907
name: N-[2-oxo-3-((E)-phenyl\{[4-(piperidin-1-ylmethyl)phenyl]imino\}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide
is_a: CHEBI:24829
is_a: CHEBI:26151
is_a: CHEBI:35358

[Term]
id: CHEBI:48738
name: piperidinesulfonamide
synonym: "piperidinesulfonamides" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:35358

[Term]
id: CHEBI:40984
name: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
is_a: CHEBI:48738
is_a: CHEBI:37143

[Term]
id: CHEBI:43374
name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}glycine
is_a: CHEBI:35358
is_a: CHEBI:26151

[Term]
id: CHEBI:47161
name: (1E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}prop-1-ene-1-sulfonamide
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:35358

[Term]
id: CHEBI:47178
name: 2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethanesulfonamide
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:38275
is_a: CHEBI:35358

[Term]
id: CHEBI:47179
name: (E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethenesulfonamide
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:38275
is_a: CHEBI:35358

[Term]
id: CHEBI:47428
name: 5-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-1,2,4-triazole-3-sulfonamide
is_a: CHEBI:26961
is_a: CHEBI:36683
is_a: CHEBI:38785
is_a: CHEBI:38275
is_a: CHEBI:35727
is_a: CHEBI:35358

[Term]
id: CHEBI:47442
name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-indole-2-sulfonamide
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:38785
is_a: CHEBI:35358

[Term]
id: CHEBI:47438
name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:38836
is_a: CHEBI:35358

[Term]
id: CHEBI:47441
name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}naphthalene-2-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:35358
is_a: CHEBI:25477

[Term]
id: CHEBI:47439
name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:38836
is_a: CHEBI:35358

[Term]
id: CHEBI:40109
name: (R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide
is_a: CHEBI:38099
is_a: CHEBI:35358

[Term]
id: CHEBI:42400
name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
is_a: CHEBI:38099
is_a: CHEBI:37143
is_a: CHEBI:35358

[Term]
id: CHEBI:44182
name: 2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium
is_a: CHEBI:38099
is_a: CHEBI:35358

[Term]
id: CHEBI:39704
name: 5-amino-1,3,4-thiadiazole-2-sulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38099

[Term]
id: CHEBI:47065
name: 5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino\}-1,3,4-thiadiazole-2-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38099
is_a: CHEBI:35358

[Term]
id: CHEBI:45540
name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide
is_a: CHEBI:37947
is_a: CHEBI:35358

[Term]
id: CHEBI:39836
name: 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one
is_a: CHEBI:27116
is_a: CHEBI:35622
is_a: CHEBI:35358

[Term]
id: CHEBI:34262
name: 1,3-benzothiazole-2-sulfonamide
is_a: CHEBI:37947
is_a: CHEBI:35358

[Term]
id: CHEBI:45524
name: 4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38418
is_a: CHEBI:24129

[Term]
id: CHEBI:46122
name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38418

[Term]
id: CHEBI:39530
name: 4-\{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino\}-N-pyridin-2-ylbenzenesulfonamide
is_a: CHEBI:48906
is_a: CHEBI:26421
is_a: CHEBI:35358

[Term]
id: CHEBI:41388
name: 4-\{5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl\}benzenesulfonamide
is_a: CHEBI:48891
is_a: CHEBI:35358
is_a: CHEBI:24129

[Term]
id: CHEBI:41317
name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl\}-N-methylbenzenesulfonamide
is_a: CHEBI:24129
is_a: CHEBI:35358
is_a: CHEBI:48891

[Term]
id: CHEBI:43762
name: 4-\{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino\}-N-1,3-thiazol-2-ylbenzenesulfonamide
is_a: CHEBI:38459
is_a: CHEBI:38418
is_a: CHEBI:35358

[Term]
id: CHEBI:42306
name: 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide
is_a: CHEBI:48902
is_a: CHEBI:35358

[Term]
id: CHEBI:40232
name: N-\{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl\}benzenesulfonamide
is_a: CHEBI:48891
is_a: CHEBI:35358

[Term]
id: CHEBI:47138
name: N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
is_a: CHEBI:37141
is_a: CHEBI:48891
is_a: CHEBI:35358

[Term]
id: CHEBI:46475
name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide
is_a: CHEBI:37947
is_a: CHEBI:35358

[Term]
id: CHEBI:43724
name: N-methyl-1-\{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl\}methanesulfonamide
is_a: CHEBI:48906
is_a: CHEBI:35358

[Term]
id: CHEBI:43438
name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-\{4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
is_a: CHEBI:22715
is_a: CHEBI:37716
is_a: CHEBI:48891
is_a: CHEBI:46969
is_a: CHEBI:35358

[Term]
id: CHEBI:9329
name: sulfadoxine
def: "A pyrimidine compound having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." []
synonym: "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfadoxina" RELATED INN [ChemIDplus:]
synonym: "Sulfadoxine" EXACT [KEGG COMPOUND:]
synonym: "sulfadoxinum" RELATED INN [ChemIDplus:]
synonym: "Sulforthomidine" RELATED [ChemIDplus:]
synonym: "Sulphadoxine" RELATED [ChemIDplus:]
synonym: "Sulphormethoxine" RELATED [ChemIDplus:]
synonym: "4-Sulfanilamido-5,6-dimethoxypyrimidine" RELATED [ChemIDplus:]
synonym: "sulfadoxine" RELATED INN [KEGG DRUG:]
synonym: "C12H14N4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:39447

[Term]
id: CHEBI:9331
name: sulfamethizole
def: "A 1,3,4-thiadiazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "sulfamethizole" RELATED INN [ChemIDplus:]
synonym: "Sulfamethizole" EXACT [KEGG COMPOUND:]
synonym: "4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rufol" RELATED BRAND_NAME [DrugBank:]
synonym: "sulfametizol" RELATED INN [ChemIDplus:]
synonym: "sulfamethizolum" RELATED INN [ChemIDplus:]
synonym: "sulfamethizol" RELATED INN [ChEBI:]
synonym: "C9H10N4O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:38099

[Term]
id: CHEBI:4681
name: dofetilide
def: "A sulfonamide that has formula C19H27N3O5S2." []
synonym: "dofetilide" RELATED INN [ChemIDplus:]
synonym: "beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide" RELATED [ChemIDplus:]
synonym: "Tikosyn" RELATED BRAND_NAME [DrugBank:]
synonym: "Dofetilide" EXACT [KEGG COMPOUND:]
synonym: "dofetilidum" RELATED INN [ChemIDplus:]
synonym: "dofetilida" RELATED INN [ChemIDplus:]
synonym: "N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H27N3O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:51450
name: bosentan
def: "A pyrimidine that has formula C27H29N5O6S." []
synonym: "4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide" RELATED [ChemIDplus:]
synonym: "bosentan" RELATED INN [ChemIDplus:]
synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bosentan" RELATED INN [WHO MedNet:]
synonym: "bosentan" RELATED INN [WHO MedNet:]
synonym: "bosentanum" RELATED INN [WHO MedNet:]
synonym: "p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "C27H29N5O6S" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:39447
is_a: CHEBI:15734

[Term]
id: CHEBI:51560
name: 3-phenyl-2,1-benzoxazole-5-sulfonamide
def: "A 2,1-benzoxazole that has formula C13H10N2O3S." []
synonym: "3-phenyl-2,1-benzisoxazole-5-sulfonamide" RELATED [ChemIDplus:]
synonym: "3-phenyl-2,1-benzoxazole-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10N2O3S" RELATED FORMULA [ChemIDplus:]
synonym: "NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGKNWOSSPKNVCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51546
is_a: CHEBI:35358

[Term]
id: CHEBI:52007
name: monodansylcadaverine
def: "An aminonaphthalene that has formula C17H25N3O2S." []
synonym: "N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dansyl cadaverine" RELATED [ChEBI:]
synonym: "C17H25N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDDJCYLRROTRCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:38034

[Term]
id: CHEBI:52009
name: dapoxyl (2-aminoethyl)sulfonamide
def: "A 1,3-oxazole that has formula C19H22N4O3S." []
synonym: "N-(2-aminoethyl)-4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N4O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N4O3S/c1-23(2)16-7-3-14(4-8-16)18-13-21-19(26-18)15-5-9-17(10-6-15)27(24,25)22-12-11-20/h3-10,13,22H,11-12,20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYLMURYPGCSIQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:46812

[Term]
id: CHEBI:10127
name: zonisamide
alt_id: CHEBI:139857
def: "A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position." []
synonym: "zonisamide" RELATED INN [KEGG DRUG:]
synonym: "3-(Sulfamoylmethyl)-1,2-benzisoxazole" RELATED [ChemIDplus:]
synonym: "1-(1,2-benzisoxazol-3-yl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "zonisamidum" RELATED INN [DrugBank:]
synonym: "1,2-Benzisoxazole-3-methanesulfonamide" RELATED [ChemIDplus:]
synonym: "zonisamida" RELATED INN [DrugBank:]
synonym: "Benzo[d]isoxazol-3-yl-methanesulfonamide" RELATED [ChEMBL:]
synonym: "C8H8N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)Cc1noc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51545
is_a: CHEBI:35358

[Term]
id: CHEBI:55548
name: sulfamoxole
def: "A sulfonamide-based antibacterial agent where 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond." []
synonym: "sulfamoxole" RELATED INN [ChemIDplus:]
synonym: "4,5-Dimethyl-2-sulfanilamidooxazole" RELATED [ChemIDplus:]
synonym: "2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol" RELATED [ChemIDplus:]
synonym: "sulfamoxol" RELATED INN [ChemIDplus:]
synonym: "sulfamoxolum" RELATED INN [ChemIDplus:]
synonym: "p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole" RELATED [ChemIDplus:]
synonym: "N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole" RELATED [ChemIDplus:]
synonym: "N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "Sulfadimethyloxazole" RELATED [ChemIDplus:]
synonym: "4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxasulfa" RELATED [ChemIDplus:]
synonym: "Sulphamoxole" RELATED [ChemIDplus:]
synonym: "4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide" RELATED [ChemIDplus:]
synonym: "C11H13N3O3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYFLXLSBHQBMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:35790

[Term]
id: CHEBI:9139
name: sildenafil
alt_id: CHEBI:46436
alt_id: CHEBI:600437
def: "A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position." []
synonym: "sildenafil" RELATED INN [KEGG DRUG:]
synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine" RELATED [ChemIDplus:]
synonym: "C22H30N6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669
is_a: CHEBI:26144
is_a: CHEBI:35358

[Term]
id: CHEBI:59035
name: 5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide
def: "A fluorescence-labelled model hapten formed by dansylation of 4-nitrosobenzylamine." []
synonym: "DNS-4NSBA" RELATED [ChEBI:]
synonym: "5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H19N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(cc1)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20H,13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKTQDSMBOPQHOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:35800

[Term]
id: CHEBI:59036
name: 5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide
def: "A fluorescence-labelled model hapten formed by dansylation of 4-hydroxyaminobenzylamine." []
synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:]
synonym: "DNS-4HABA" RELATED [ChEBI:]
synonym: "5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(NO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20-21,23H,13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQUFNTCYKMXVHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:59057
name: sulfachloropyridazine
def: "A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine." []
synonym: "sulfachlorpyridazine" RELATED INN [ChemIDplus:]
synonym: "sulphachlorpyridazine" RELATED [ChemIDplus:]
synonym: "4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide" RELATED [ChEBI:]
synonym: "4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide" RELATED [ChEBI:]
synonym: "N1-(6-Chloro-3-pyridazinyl)sulfanilamide" RELATED [ChemIDplus:]
synonym: "sulfacloropiridazina" RELATED INN [ChemIDplus:]
synonym: "sulfachlorpyridazinum" RELATED INN [ChemIDplus:]
synonym: "C10H9ClN4O2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOXHILFPRYWFOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:37921
is_a: CHEBI:36683

[Term]
id: CHEBI:59037
name: 5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide
def: "A fluorescence-labelled model hapten formed by dansylation of 4-aminobenzylamine." []
synonym: "DNS-4ABA" RELATED [ChEBI:]
synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:]
synonym: "N-(4-aminobenzyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDYORVSJFIBPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:9398
name: tamsulosin
def: "A sulfonamide that has formula C20H28N2O5S." []
synonym: "tamsulosin" RELATED INN [ChemIDplus:]
synonym: "tamsulosina" RELATED INN [ChemIDplus:]
synonym: "tamsulosine" RELATED INN [ChemIDplus:]
synonym: "tamsulosinum" RELATED INN [ChemIDplus:]
synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tamsulosin" EXACT [KEGG COMPOUND:]
synonym: "5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide" RELATED [IUPHAR:]
synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" RELATED [ChemIDplus:]
synonym: "C20H28N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358

[Term]
id: CHEBI:59120
name: thioproperazine
def: "A phenothiazine derivative having a dimethylaminosulfonyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." []
synonym: "Tioproperazina" RELATED [ChemIDplus:]
synonym: "(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioproperazine" RELATED INN [KEGG DRUG:]
synonym: "thioproperazinum" RELATED INN [DrugBank:]
synonym: "Thioperazine" RELATED [DrugBank:]
synonym: "2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "Thioproperazin" RELATED [DrugBank:]
synonym: "tioproferazina" RELATED INN [DrugBank:]
synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "C22H30N4O2S2" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZYCZNZBPPHOFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:46845
is_a: CHEBI:46920
is_a: CHEBI:35358

[Term]
id: CHEBI:59061
name: N(2)-(2,4-dichlorophenyl)-N-(7-\{[(2,4-dichlorophenyl)amino]sulfonyl\}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide
def: "A naphthalene-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position." []
synonym: "N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "analogue 4" RELATED [ChEBI:]
synonym: "C24H17Cl4N3O4S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHWBWHBJEXGPNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:36683
is_a: CHEBI:25479

[Term]
id: CHEBI:3047
name: benzthiazide
def: "7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema." []
synonym: "benzothiazide" RELATED [ChEBI:]
synonym: "benzotiazida" RELATED INN [ChemIDplus:]
synonym: "6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide" RELATED [DrugBank:]
synonym: "3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:]
synonym: "3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzthiazidum" RELATED INN [ChemIDplus:]
synonym: "benzthiazide" RELATED INN [ChemIDplus:]
synonym: "Benzthiazide" EXACT [KEGG COMPOUND:]
synonym: "3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "C15H14ClN3O4S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50265
is_a: CHEBI:35358

[Term]
id: CHEBI:3013
name: bendroflumethiazide
alt_id: CHEBI:615239
def: "A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group." []
synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:]
synonym: "+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "bendrofluazide" RELATED [ChemIDplus:]
synonym: "3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bendroflumethiazide" RELATED INN [KEGG DRUG:]
synonym: "6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "Bendroflumethiazide" EXACT [KEGG COMPOUND:]
synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:]
synonym: "benzhydroflumethiazide" RELATED [ChemIDplus:]
synonym: "C15H14F3N3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50265
is_a: CHEBI:35358

[Term]
id: CHEBI:59243
name: (R)-bendroflumethiazide
def: "The (R)-enantiomer of bendroflumethiazide." []
synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:]
synonym: "(R)-3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:]
synonym: "(R)-bendrofluazide" RELATED [ChEBI:]
synonym: "(3R)-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChEBI:]
synonym: "(R)-benzhydroflumethiazide" RELATED [ChEBI:]
synonym: "bendroflumethiazide" RELATED INN [ChemIDplus:]
synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:]
synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3013

[Term]
id: CHEBI:59244
name: (S)-bendroflumethiazide
def: "The (S)-enantiomer of bendroflumethiazide." []
synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3013

[Term]
id: CHEBI:101085
name: diclofenamide
alt_id: CHEBI:47477
alt_id: CHEBI:4505
def: "Benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma." []
synonym: "diclofenamida" RELATED INN [ChemIDplus:]
synonym: "DICHLORPHENAMIDE" RELATED [ChEMBL:]
synonym: "1,3-disulfamoyl-4,5-dichlorobenzene" RELATED [ChemIDplus:]
synonym: "3,4-dichloro-5-sulfamylbenzenesulfonamide" RELATED [ChemIDplus:]
synonym: "diclofenamidum" RELATED INN [ChemIDplus:]
synonym: "4,5-dichlorobenzene-1,3-disulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichlorphenamide" RELATED [ChEMBL:]
synonym: "4,5-dichloro-benzene-1,3-disulfonic acid diamide" RELATED [ChEMBL:]
synonym: "dichlofenamide" RELATED INN [ChEBI:]
synonym: "Dichlorophenamide" RELATED [ChEMBL:]
synonym: "4,5-dichloro-m-benzenedisulfonamide" RELATED [ChemIDplus:]
synonym: "dichlorophenamide" RELATED [ChEMBL:]
synonym: "DICLOFENAMIDE" EXACT [ChEMBL:]
synonym: "1,3-disulfamyl-4,5-dichlorobenzene" RELATED [ChemIDplus:]
synonym: "4,5-dichloro-1,3-disulfamoylbenzene" RELATED [ChemIDplus:]
synonym: "4,5-dichloro-1,3-benzenedisulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE" RELATED [PDBeChem:]
synonym: "Diclofenamide" EXACT [KEGG COMPOUND:]
synonym: "Dichlorphenamide" RELATED [KEGG COMPOUND:]
synonym: "C6H6Cl2N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:36683

[Term]
id: CHEBI:4702
name: dorzolamide
alt_id: CHEBI:101089
alt_id: CHEBI:42295
alt_id: CHEBI:105798
def: "5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension." []
synonym: "Dorzolamide" EXACT [KEGG COMPOUND:]
synonym: "4S,6S-dorzolamide" RELATED [ChemIDplus:]
synonym: "(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:]
synonym: "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" RELATED [ChEBI:]
synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dorzolamide" RELATED INN [ChemIDplus:]
synonym: "DORZOLAMIDE" EXACT [ChEMBL:]
synonym: "4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:]
synonym: "4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide" RELATED [ChEMBL:]
synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" RELATED [PDBeChem:]
synonym: "(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE" RELATED [PDBeChem:]
synonym: "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:26961

[Term]
id: CHEBI:101096
name: ethoxzolamide
def: "1,3-Benzothiazole substituted a sulfonamide and an ethoxy group at positions 2 and 6, respectively. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic." []
synonym: "6-Ethoxy-benzothiazole-2-sulfonic acid amide" RELATED [ChEMBL:]
synonym: "6-ethoxy-2-benzothiazolesulfonamide" RELATED [ChemIDplus:]
synonym: "6-ethoxybenzothiazole-2-sulfonamide" RELATED [NIST Chemistry WebBook:]
synonym: "ethoxazolamide" RELATED [ChEMBL:]
synonym: "ethoxyzolamide" RELATED [ChemIDplus:]
synonym: "ETHOXZOLAMIDE" EXACT [ChEMBL:]
synonym: "6-ethoxy-1,3-benzothiazole-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "CCOc1ccc2nc(sc2c1)S(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUZWUKMCLIBBOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:35358

[Term]
id: CHEBI:38116
name: sulfonamidate
synonym: "sulfonamidates" RELATED [ChEBI:]
is_a: CHEBI:33552

[Term]
id: CHEBI:39422
name: octane-1-sulfonic acid
def: "A sulfonic acid derivative that has formula C8H18O3S." []
synonym: "octane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O3S" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLGDAKIJYPIYLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33552

[Term]
id: CHEBI:39421
name: perfluorooctane-1-sulfonic acid
def: "An organofluorine compound that has formula C8HF17O3S." []
synonym: "1-perfluorooctanesulfonic acid" RELATED [ChemIDplus:]
synonym: "PFOS" RELATED [ChemIDplus:]
synonym: "heptadecafluoro-1-octanesulfonic acid" RELATED [ChemIDplus:]
synonym: "perfluorooctylsulfonic acid" RELATED [ChemIDplus:]
synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8HF17O3S" RELATED FORMULA [ChemIDplus:]
synonym: "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:48104
name: sulfonohydrazide
synonym: "sulfonohydrazides" RELATED [ChEBI:]
is_a: CHEBI:35362
is_a: CHEBI:33552

[Term]
id: CHEBI:47300
name: 5-chloro-N'-\{[2-(trifluoromethyl)phenyl]sulfonyl\}-1-benzofuran-2-carbohydrazide
is_a: CHEBI:38830
is_a: CHEBI:35363
is_a: CHEBI:48104
is_a: CHEBI:37143
is_a: CHEBI:36683

[Term]
id: CHEBI:51872
name: sulfamidate
def: "A compound where an oxygen atom and an amino group are bound to an SO2 unit." []
synonym: "sulfamidates" RELATED [ChEBI:]
is_a: CHEBI:33552

[Term]
id: CHEBI:51873
name: methyl methylsulfamate
def: "A sulfamidate that has formula C2H7NO3S." []
synonym: "methylsulfamic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "methyl methylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "CNS(=O)(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO3S/c1-3-7(4,5)6-2/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKQMHZKUDMSMIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51872

[Term]
id: CHEBI:51875
name: p-nitrophenyl dimethylsulfamate
def: "A sulfamidate that has formula C8H10N2O5S." []
synonym: "p-Nitrophenyl dimethylsulphamate" RELATED [ChemIDplus:]
synonym: "4-nitrophenyl dimethylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABMFUZRWANUQNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51872

[Term]
id: CHEBI:38035
name: hydroxylamine O-sulfonate
synonym: "hydroxylamine O-sulfonates" RELATED [ChEBI:]
is_a: CHEBI:33552

[Term]
id: CHEBI:24401
name: glycosinolate
synonym: "glycosinolates" RELATED [ChEBI:]
synonym: "glycosinolate" EXACT [ChEBI:]
is_a: CHEBI:35275
is_a: CHEBI:38035

[Term]
id: CHEBI:24279
name: glucosinolate
def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group." []
synonym: "glucosinolate" EXACT [ChEBI:]
synonym: "glucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24401

[Term]
id: CHEBI:24796
name: indolylmethylglucosinolate
synonym: "indolylglucosinolate" RELATED [ChEBI:]
synonym: "indolylmethyl glucosinolate" RELATED [ChEBI:]
synonym: "indolylmethylglucosinolate" EXACT [ChEBI:]
synonym: "indole glucosinolates" RELATED [ChEBI:]
synonym: "indolyl glucosinolate" RELATED [ChEBI:]
synonym: "indolylmethylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:29028
name: glucobrassicin
alt_id: CHEBI:5398
alt_id: CHEBI:60794
alt_id: CHEBI:24815
def: "An indolylmethylglucosinolate that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur." []
synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-IMG" RELATED [ChemIDplus:]
synonym: "3-Indolylmethylglucosinolate" RELATED [ChemIDplus:]
synonym: "3-Indolylmethyl glucosinolate" RELATED [ChemIDplus:]
synonym: "Glucobrassicin" EXACT [KEGG COMPOUND:]
synonym: "C16H20N2O9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24796
is_a: CHEBI:24821

[Term]
id: CHEBI:27842
name: sulfoglucobrassicin
alt_id: CHEBI:291
alt_id: CHEBI:18639
def: "An indolylmethylglucosinolate that is glucobrassicin bearing an additional sulfo group on the indole nitrogen." []
synonym: "glucobrassicin-1-sulfonate" RELATED [ChEBI:]
synonym: "1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(N-Sulfoindol-3-yl)methylglucosinolate" RELATED [KEGG COMPOUND:]
synonym: "C16H20N2O12S3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2cn(OS(O)(=O)=O)c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O13S3/c19-7-11-13(20)14(21)15(22)16(29-11)32-12(17-30-33(23,24)25)5-8-6-18(31-34(26,27)28)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SENMZATYNLREAD-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24796
is_a: CHEBI:24821

[Term]
id: CHEBI:27506
name: neoglucobrassicin
alt_id: CHEBI:7503
alt_id: CHEBI:25494
def: "An indolyl carbohydrate having the structure of glucobrassicin methoxylated at the N atom of the indole moiety." []
synonym: "1-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:]
synonym: "1-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:]
synonym: "MIMG" RELATED [ChemIDplus:]
synonym: "1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neoglucobrassicin" EXACT [KEGG COMPOUND:]
synonym: "1-Methoxy-3-indolylmethylglucosinolate" RELATED [KEGG COMPOUND:]
synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKKMITFKYRCCOL-CMZRPVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24821

[Term]
id: CHEBI:1865
name: 4-hydroxyglucobrassicin
def: "An indolylmethylglucosinolate that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring." []
synonym: "4-Ohimg" RELATED [ChEBI:]
synonym: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxyindol-3-ylmethylglucosinolate" RELATED [ChemIDplus:]
synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24796
is_a: CHEBI:24821
relationship: is_conjugate_acid_of CHEBI:62724

[Term]
id: CHEBI:1890
name: 4-methoxyglucobrassicin
def: "An indolylmethylglucosinolate that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring." []
synonym: "1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:]
synonym: "4-methoxy-3-indolylmethylglucosinolate" RELATED [ChEBI:]
synonym: "4-Moimg" RELATED [ChemIDplus:]
synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:]
synonym: "4-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:]
synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24821
is_a: CHEBI:24796
relationship: is_conjugate_acid_of CHEBI:62725

[Term]
id: CHEBI:36445
name: alkylglucosinolate
synonym: "alkylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:5399
name: glucocapparin
def: "An alkylglucosinolate that has formula C8H14NO9S2." []
synonym: "1-S-[N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucocapparin" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBTOEGCOMHAXGV-CBQIKETKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5414
name: glucoputranjivin
def: "An alkylglucosinolate that has formula C10H18NO9S2." []
synonym: "2-methylethylglucosinolate" RELATED [ChEBI:]
synonym: "isopropylglucosinolate" RELATED [ChEBI:]
synonym: "Glucoputranjivin" EXACT [KEGG COMPOUND:]
synonym: "1-S-[2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "propan-2-ylglucosinolate" RELATED [ChEBI:]
synonym: "C10H18NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGIQZGDVCQDPTG-GBMPTNJUSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:36446
name: propylglucosinolate
synonym: "1-S-[N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFJBUHOMGSOMHL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5407
name: glucoiberverin
def: "A thia-alkylglucosinolate that has a 3-(methylsulfanyl)propyl side chain attached to the sulfonated oxime group." []
synonym: "Glucoiberverin" EXACT [KEGG COMPOUND:]
synonym: "1-S-[4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI:]
synonym: "C11H20NO9S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZCVJVUJGULMO-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62651

[Term]
id: CHEBI:5406
name: glucoiberin
def: "A sulfoxide that has formula C11H20NO10S3." []
synonym: "Glucoiberin" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)" RELATED [KEGG COMPOUND:]
synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylsulfinylpropylglucosinolate" RELATED [ChEBI:]
synonym: "C11H20NO10S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHYYADMVYQURSX-GEINXPCQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:5400
name: glucocheirolin
synonym: "1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucocheirolin" EXACT [KEGG COMPOUND:]
synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:]
synonym: "CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFKKQTQFWWIRBD-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850

[Term]
id: CHEBI:5402
name: glucocochlearin
def: "An alkylglucosinolate that has formula C11H20NO9S2." []
synonym: "sec-butylglucosinolate" RELATED [ChEBI:]
synonym: "1-methylpropylglucosinolate" RELATED [ChEBI:]
synonym: "Glucocochlearin" EXACT [KEGG COMPOUND:]
synonym: "1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t5?,6-,7-,8+,9-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUSWQPFNQXCPGB-FUYPYFFWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:36447
name: isobutylglucosinolate
def: "An alkylglucosinolate that has formula C11H20NO9S2." []
synonym: "2-methylpropylglucosinolate" RELATED [ChEBI:]
synonym: "1-S-[3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKLKAEFXBVWMJP-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5403
name: glucoconringiin
def: "An hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain." []
synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucoconringiin" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-2-methylpropylglucosinolate" RELATED [ChEBI:]
synonym: "C11H20NO10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYAQCRHEYVANDL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62652

[Term]
id: CHEBI:36448
name: butylglucosinolate
def: "An alkylglucosinolate that has formula C11H20NO9S2." []
synonym: "1-S-[N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYVVJZLOTVDBCP-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5404
name: glucoerucin
def: "A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group." []
synonym: "1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylthiobutylglucosinolate" RELATED [ChEBI:]
synonym: "Glucoerucin" EXACT [KEGG COMPOUND:]
synonym: "C12H22NO9S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKUMMDFLKGFCKH-URYVQPGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62651

[Term]
id: CHEBI:5415
name: glucoraphanin
def: "A sulfoxide that has formula C12H22NO10S3." []
synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylsufinylbutyl glucosinolate" RELATED [ChEBI:]
synonym: "4-methylsulfinylbutylglucosinolate" RELATED [ChEBI:]
synonym: "Glucoraphanin" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)" RELATED [KEGG COMPOUND:]
synonym: "C12H22NO10S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMMLNKINDDUDCF-SISVVIKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:5405
name: glucoerysolin
def: "A sulfone that has formula C12H22NO11S3." []
synonym: "1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucoerysolin" EXACT [KEGG COMPOUND:]
synonym: "Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-" RELATED [KEGG COMPOUND:]
synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:]
synonym: "C12H22NO11S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJMGSLJQEIYHOF-URYVQPGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850

[Term]
id: CHEBI:36449
name: 2-methylbutylglucosinolate
def: "An alkylglucosinolate that has formula C12H22NO9S2." []
synonym: "1-S-[3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPOQDEMWLUGCEW-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5401
name: glucocleomin
def: "A hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain." []
synonym: "2-hydroxy-2-methylbutylglucosinolate" RELATED [IUPAC:]
synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22NO10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEOJIKMFKHSAJU-IGHGXYNPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62652

[Term]
id: CHEBI:36450
name: pentylglucosinolate
def: "An alkylglucosinolate that has formula C12H22NO9S2." []
synonym: "1-S-[N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWFSIYKVSPYQJX-URYVQPGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5396
name: glucoberteroin
def: "A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group." []
synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:]
synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG COMPOUND:]
synonym: "1-S-[6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H24NO9S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/t8-,10-,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEFPHTVXBPLRLX-ZMHPAJMFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62651

[Term]
id: CHEBI:5395
name: glucoalyssin
def: "A sulfoxide that has formula C13H24NO10S3." []
synonym: "1-S-[6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucoalyssin" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)" RELATED [KEGG COMPOUND:]
synonym: "C13H24NO10S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUCGRJSHMZWRQQ-LJBAHSCYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:36451
name: alkenylglucosinolate
synonym: "alkenylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:9162
name: sinigrin
def: "An alkenylglucosinolate that has formula C10H16NO9S2." []
synonym: "Sinigrin" EXACT [KEGG COMPOUND:]
synonym: "allylglucosinolate" RELATED [ChEBI:]
synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHZOWSSBXJXFOR-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36451

[Term]
id: CHEBI:5411
name: gluconapin
def: "An alkenylglucosinolate that has formula C11H18NO9S2." []
synonym: "1-S-[N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gluconapin" EXACT [KEGG COMPOUND:]
synonym: "3-butenylglucosinolate" RELATED [ChEBI:]
synonym: "but-3-enylglucosinolate" RELATED [ChEBI:]
synonym: "C11H18NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(CCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLYQBXHVYUJNQB-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36451

[Term]
id: CHEBI:5416
name: glucoraphenin
def: "A sulfoxide that has formula C12H20NO10S3." []
synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [ChEBI:]
synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [ChEBI:]
synonym: "Glucoraphenin" EXACT [KEGG COMPOUND:]
synonym: "C12H20NO10S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)C=CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFLXCZJBYSPSKU-SISVVIKZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:47798
name: xi-progoitrin
def: "A glucosinolate that is gluconapin which has been hydroxylated at the 3-position of the pent-4-enimidoyl chain." []
synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:]
synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(CC(O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5?,6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-RNFCHCRPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62663

[Term]
id: CHEBI:8454
name: progoitrin
def: "A xi-progoitrin that has formula C11H18NO10S2." []
synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [ChEBI:]
synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus:]
synonym: "Progoitrin" EXACT [KEGG COMPOUND:]
synonym: "C11H18NO10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-ILPXZUKPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47798

[Term]
id: CHEBI:47797
name: epi-progoitrin
def: "A xi-progoitrin that has formula C11H18NO10S2." []
synonym: "(S)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:]
synonym: "epiprogoitrin" RELATED [ChemIDplus:]
synonym: "1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](SC(C[C@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6-,8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-AUYZFIFFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47798

[Term]
id: CHEBI:5397
name: glucobrassicanapin
def: "An alkenylglucosinolate that has formula C12H20NO9S2." []
synonym: "4-pentenylglucosinolate" RELATED [ChEBI:]
synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "pent-4-enylglucosinolate" RELATED [ChEBI:]
synonym: "C12H20NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(CCCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMJFVIGTHMOGNZ-URYVQPGZSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36451

[Term]
id: CHEBI:5412
name: gluconapoleiferin
def: "A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain." []
synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [ChEBI:]
synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [ChEBI:]
synonym: "Gluconapoleiferin" EXACT [KEGG COMPOUND:]
synonym: "C12H20NO10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEGLQSKFSKZGRO-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62663

[Term]
id: CHEBI:36452
name: aralkylglucosinolate
synonym: "aralkylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:17127
name: glucotropeolin
alt_id: CHEBI:5425
alt_id: CHEBI:14317
alt_id: CHEBI:22749
alt_id: CHEBI:24295
def: "An aralkylglucosinolate that has formula C14H19NO9S2." []
synonym: "1-S-[2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl glucosinolate" RELATED [ChEBI:]
synonym: "Glucotropaeolin" RELATED [KEGG COMPOUND:]
synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:]
synonym: "benzylglucosinolate" RELATED [ChEBI:]
synonym: "C14H19NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36452
relationship: is_conjugate_acid_of CHEBI:58021

[Term]
id: CHEBI:5409
name: glucolimnanthin
def: "An aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group." []
synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:]
synonym: "3-methoxybenzylglucosinolate" RELATED [ChEBI:]
synonym: "1-S-[2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20NO10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYDIUEJGEAUJAI-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36452

[Term]
id: CHEBI:15911
name: desulfoglucotropeolin
alt_id: CHEBI:14131
alt_id: CHEBI:23647
alt_id: CHEBI:4455
def: "A aralkylglucosinolate consisting of glucotropeolin lacking the oxime O-sulfo group." []
synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desulfoglucotropeolin" EXACT [KEGG COMPOUND:]
synonym: "C14H19NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXWFHEDNDCNERW-LPUQOGTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36452

[Term]
id: CHEBI:5413
name: gluconasturtiin
def: "An aralkylglucosinolate that has formula C15H20NO9S2." []
synonym: "1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenethylglucosinolate" RELATED [ChEBI:]
synonym: "2-phenylethylglucosinolate" RELATED [ChEBI:]
synonym: "Gluconasturtiin" EXACT [KEGG COMPOUND:]
synonym: "C15H20NO9S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKIJIGYDFNXSET-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36452

[Term]
id: CHEBI:62651
name: thia-alkylglucosinolate
def: "A glucosinolate in which the side-chain consists of a thia-alkyl group." []
synonym: "thia-alkylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279
is_a: CHEBI:16385

[Term]
id: CHEBI:62652
name: hydroxy-alkylglucosinolate
def: "A glucosinolate in which the side-chain consists of a hydroxylated alkyl group." []
synonym: "hydroxyalkylglucosinolates" RELATED [ChEBI:]
synonym: "hydroxy-alkylglucosinolates" RELATED [ChEBI:]
synonym: "hydroxyalkylglucosinolate" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:62663
name: hydroxy-alkenylglucosinolate
def: "A glucosinolate in which the side-chain consists of a hydroxylated alkenyl group." []
synonym: "hydroxyalkenylglucosinolate" RELATED [ChEBI:]
synonym: "hydroxy-alkenylglucosinolates" RELATED [ChEBI:]
synonym: "hydroxyalkenylglucosinolates" RELATED [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:37826
name: sulfuric acid derivative
synonym: "sulfuric acid derivatives" RELATED [ChEBI:]
synonym: "sulfuric acid derivative" EXACT [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:26820
name: sulfates
def: "Salts and esters of sulfuric acid" []
synonym: "sulphates" RELATED [ChEBI:]
synonym: "sulfates" EXACT [ChEBI:]
synonym: "sulfuric acid derivative" RELATED [ChEBI:]
is_a: CHEBI:37826

[Term]
id: CHEBI:25704
name: organic sulfate
def: "Compounds of the general formula SO3HOR where R is an organyl group" []
synonym: "organic sulfates" RELATED [ChEBI:]
synonym: "organic sulfates" RELATED [ChEBI:]
is_a: CHEBI:26820
is_a: CHEBI:37826
is_a: CHEBI:33261
relationship: is_conjugate_acid_of CHEBI:58958

[Term]
id: CHEBI:29281
name: alkyl sulfate
alt_id: CHEBI:13810
alt_id: CHEBI:2583
alt_id: CHEBI:22325
synonym: "alkyl sulfates" RELATED [ChEBI:]
synonym: "alkyl sulfate" EXACT [UniProt:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:45599
name: dodecyl hydrogen sulfate
alt_id: CHEBI:32953
alt_id: CHEBI:45595
def: "An alkyl sulfate that has formula C12H26O4S." []
synonym: "sulfuric acid, monododecyl ester" RELATED [ChemIDplus:]
synonym: "monododecyl hydrogen sulfate" RELATED [ChemIDplus:]
synonym: "lauryl sulfuric acid" RELATED [ChemIDplus:]
synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DODECYL SULFATE" RELATED [PDBeChem:]
synonym: "C12H26O4S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCOS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29281
relationship: is_conjugate_acid_of CHEBI:23872

[Term]
id: CHEBI:59050
name: dimethyl sulfate
alt_id: CHEBI:371544
def: "The dimethyl ester of sulfuric acid." []
synonym: "DMS" RELATED [NIST Chemistry WebBook:]
synonym: "Dimethyl sulphate" RELATED [ChemIDplus:]
synonym: "Sulfato de dimetilo" RELATED [ChemIDplus:]
synonym: "Sulfuric acid, dimethyl ester" RELATED [SUBMITTER:]
synonym: "Dimethoxysulfone" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfate dimethylique" RELATED [ChemIDplus:]
synonym: "dimethyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl monosulfate" RELATED [ChemIDplus:]
synonym: "Sulfuric acid dimethyl ester" RELATED [ChEMBL:]
synonym: "C2H6O4S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAYGXNSJCAHWJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29281

[Term]
id: CHEBI:17760
name: methyl sulfate
alt_id: CHEBI:14615
alt_id: CHEBI:6982
alt_id: CHEBI:25259
def: "An alkyl sulfate that has formula CH4O4S." []
synonym: "methyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "Monomethyl sulfate" RELATED [KEGG COMPOUND:]
synonym: "CH4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58261
is_a: CHEBI:29281

[Term]
id: CHEBI:34699
name: diethyl sulfate
is_a: CHEBI:29281

[Term]
id: CHEBI:34928
name: poly(vinyl sulfate)
is_a: CHEBI:29281
is_a: CHEBI:53242

[Term]
id: CHEBI:37919
name: aryl sulfate
alt_id: CHEBI:13216
alt_id: CHEBI:2860
alt_id: CHEBI:22643
alt_id: CHEBI:13826
synonym: "aryl sulfates" RELATED [ChEBI:]
synonym: "aryl sulfate" EXACT [UniProt:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:32147
name: sodium picosulfate
is_a: CHEBI:37919
is_a: CHEBI:26421

[Term]
id: CHEBI:16877
name: oxidized Watasenia luciferin
alt_id: CHEBI:14713
alt_id: CHEBI:7831
alt_id: CHEBI:25746
def: "A member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively." []
synonym: "4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxidized Watasenia luciferin" EXACT [KEGG COMPOUND:]
synonym: "C25H21N3O9S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIGFBCOUXJVZJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37919
is_a: CHEBI:38314
relationship: is_conjugate_acid_of CHEBI:57935

[Term]
id: CHEBI:10631
name: p-methylaminophenyl sulfate
is_a: CHEBI:37919

[Term]
id: CHEBI:27905
name: phenyl hydrogen sulfate
alt_id: CHEBI:25967
alt_id: CHEBI:8072
def: "An aryl sulfate that has formula C6H6O4S." []
synonym: "phenylsulfate" RELATED [ChemIDplus:]
synonym: "phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenol sulfate" RELATED [KEGG COMPOUND:]
synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37919

[Term]
id: CHEBI:25964
name: phenanthryl monosulfate
synonym: "phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthryl monosulfates" RELATED [ChEBI:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25961
is_a: CHEBI:37919

[Term]
id: CHEBI:19083
name: 1-phenanthryl sulfate
def: "A phenanthryl monosulfate that has formula C14H9O4S." []
synonym: "1-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phenanthrylsulfate" RELATED [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSLTXOSGWUKDQR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25964
relationship: is_conjugate_base_of CHEBI:37456

[Term]
id: CHEBI:19761
name: 2-phenanthryl sulfate
def: "A phenanthryl monosulfate that has formula C14H9O4S." []
synonym: "2-phenanthrylsulfate" RELATED [UM-BBD:]
synonym: "2-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCNZBVHCFDPEAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25964
relationship: is_conjugate_base_of CHEBI:37458

[Term]
id: CHEBI:20185
name: 3-phenanthryl sulfate
def: "A phenanthryl monosulfate that has formula C14H9O4S." []
synonym: "3-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenanthrylsulfate" RELATED [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFCZQECVFFVKDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25964
relationship: is_conjugate_base_of CHEBI:37459

[Term]
id: CHEBI:20470
name: 4-phenanthryl sulfate
def: "A phenanthryl monosulfate that has formula C14H9O4S." []
synonym: "4-phenanthrylsulfate" RELATED [UM-BBD:]
synonym: "4-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHHMZVUHHGUQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25964
relationship: is_conjugate_base_of CHEBI:37460

[Term]
id: CHEBI:20832
name: 9-phenanthryl sulfate
def: "A phenanthryl monosulfate that has formula C14H9O4S." []
synonym: "9-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-phenanthrylsulfate" RELATED [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOZPSKKPTONSSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25964
relationship: is_conjugate_base_of CHEBI:37461

[Term]
id: CHEBI:37457
name: phenanthryl hydrogen sulfate
synonym: "phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthryl hydrogen sulfates" RELATED [ChEBI:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25964

[Term]
id: CHEBI:37456
name: 1-phenanthryl hydrogen sulfate
def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." []
synonym: "1-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthren-1-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSLTXOSGWUKDQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37457
relationship: is_conjugate_acid_of CHEBI:19083

[Term]
id: CHEBI:37458
name: 2-phenanthryl hydrogen sulfate
def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." []
synonym: "2-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthren-2-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCNZBVHCFDPEAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37457
relationship: is_conjugate_acid_of CHEBI:19761

[Term]
id: CHEBI:37459
name: 3-phenanthryl hydrogen sulfate
def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." []
synonym: "3-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthren-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFCZQECVFFVKDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37457
relationship: is_conjugate_acid_of CHEBI:20185

[Term]
id: CHEBI:37460
name: 4-phenanthryl hydrogen sulfate
def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." []
synonym: "phenanthren-4-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHHMZVUHHGUQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37457
relationship: is_conjugate_acid_of CHEBI:20470

[Term]
id: CHEBI:37461
name: 9-phenanthryl hydrogen sulfate
def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." []
synonym: "phenanthren-9-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOZPSKKPTONSSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37457
relationship: is_conjugate_acid_of CHEBI:20832

[Term]
id: CHEBI:25958
name: phenanthrenediyl bissulfate
is_a: CHEBI:25961
is_a: CHEBI:37919

[Term]
id: CHEBI:25953
name: 3,4-phenanthrenediyl bissulfate
def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." []
synonym: "phenanthrene-3,4-dihydrodiolsulfate conjugate" RELATED [UM-BBD:]
synonym: "phenanthrene-3,4-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-phenanthryl-disulfate" RELATED [UM-BBD:]
synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSZDNVOCMMHYTL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25958

[Term]
id: CHEBI:25956
name: 9,10-phenanthrenediyl bissulfate
def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." []
synonym: "9,10-phenanthryl-disulfate" RELATED [UM-BBD:]
synonym: "phenanthrene-9,10-dihydrodiolsulfate conjugate" RELATED [UM-BBD:]
synonym: "phenanthrene-9,10-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTIHMYOACRETPQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25958

[Term]
id: CHEBI:35422
name: 4-nitrophenyl hydrogen sulfate
def: "An aryl sulfate that has formula C6H5NO6S." []
synonym: "4-nitrophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-nitrophenyl sulfate" RELATED [ChemIDplus:]
synonym: "4-nitrophenyl sulfate" RELATED [ChemIDplus:]
synonym: "para-nitrophenyl sulfate" RELATED [ChemIDplus:]
synonym: "p-nitrophenol sulfate" RELATED [ChemIDplus:]
synonym: "sulfuric acid mono(4-nitrophenyl) ester" RELATED [ChemIDplus:]
synonym: "C6H5NO6S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBGHTSSFSSUKLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37919

[Term]
id: CHEBI:17675
name: Watasenia luciferin
alt_id: CHEBI:22138
alt_id: CHEBI:12775
alt_id: CHEBI:10035
def: "An imidazopyrazine that has formula C26H21N3O9S2." []
synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(phenylmethyl)-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]-pyrazin-3(7H)-one" RELATED [IUBMB:]
synonym: "watasemiluciferin" RELATED [ChEBI:]
synonym: "Watasenia luciferin" EXACT [KEGG COMPOUND:]
synonym: "C26H21N3O9S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTGHKNQEZNRQKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:37919
is_a: CHEBI:37847
relationship: is_conjugate_acid_of CHEBI:58229

[Term]
id: CHEBI:35724
name: carbohydrate sulfate
synonym: "carbohydrate sulphates" RELATED [ChEBI:]
synonym: "carbohydrate sulfates" RELATED [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:26819
is_a: CHEBI:63299

[Term]
id: CHEBI:35722
name: sulfated glycosaminoglycan
synonym: "glycosaminoglycan sulfate" RELATED [ChEBI:]
synonym: "glycosaminoglycan sulfates" RELATED [ChEBI:]
synonym: "sulfated glycosaminoglycans" RELATED [ChEBI:]
is_a: CHEBI:18085
is_a: CHEBI:35724

[Term]
id: CHEBI:37397
name: chondroitin sulfate
alt_id: CHEBI:3676
alt_id: CHEBI:23224
def: "Any of a class of 10--60 kDa glycosaminoglycan sulfates, widely distributed in cartilage and other mammalian connective tissues." []
synonym: "chondroitin sulfuric acid" RELATED [ChemIDplus:]
synonym: "chondroitin sulfates" RELATED [ChemIDplus:]
synonym: "Chondroitinsulfat" RELATED [ChEBI:]
synonym: "chondroitin polysulfate" RELATED [ChemIDplus:]
synonym: "chondroitin sulphate" RELATED [ChemIDplus:]
synonym: "Chondroitin sulfate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37395
is_a: CHEBI:35722

[Term]
id: CHEBI:18296
name: chondroitin 6'-sulfate
alt_id: CHEBI:3675
alt_id: CHEBI:23223
alt_id: CHEBI:13991
def: "A chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar." []
synonym: "chondroitin 6-(hydrogen sulfate)" RELATED [ChemIDplus:]
synonym: "Chondroitin sulfate C" RELATED [KEGG COMPOUND:]
synonym: "Chondroitin 6'-sulfate" EXACT [KEGG COMPOUND:]
synonym: "Chondroitin 6-sulfate" RELATED [KEGG COMPOUND:]
synonym: "chondroitin 6'-sulfate" EXACT [ChEBI:]
synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37397
relationship: is_conjugate_acid_of CHEBI:62065

[Term]
id: CHEBI:52562
name: chondroitin sulfate E
def: "A chondroitin sulfate in which the site of sulfation is positions 4 and 6 of the N-acetylgalactosamine (GalNAc) sugar." []
synonym: "C16H27NO17S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37397
relationship: is_conjugate_acid_of CHEBI:62063

[Term]
id: CHEBI:18250
name: chondroitin 4'-sulfate
alt_id: CHEBI:3674
alt_id: CHEBI:23222
alt_id: CHEBI:13990
def: "A chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar." []
synonym: "chondroitin A sulfate" RELATED [ChemIDplus:]
synonym: "chondroitin 4-(hydrogen sulfate)" RELATED [ChemIDplus:]
synonym: "chondroitin sulfate type A" RELATED [ChemIDplus:]
synonym: "Chondroitin 4-sulfate" RELATED [KEGG COMPOUND:]
synonym: "Chondroitin sulfate A" RELATED [KEGG COMPOUND:]
synonym: "Chondroitin 4'-sulfate" EXACT [KEGG COMPOUND:]
synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:]
relationship: is_conjugate_acid_of CHEBI:58422
is_a: CHEBI:37397

[Term]
id: CHEBI:19036
name: chondroitin 4'-sulfate 1-(6'-L-aspartate)
is_a: CHEBI:18250

[Term]
id: CHEBI:35721
name: heparan sulfates
is_a: CHEBI:24500
is_a: CHEBI:35722

[Term]
id: CHEBI:28815
name: heparan sulfate
alt_id: CHEBI:5661
alt_id: CHEBI:24507
alt_id: CHEBI:24502
def: "A linear polysaccharide in which the backbone consists of a variably sulfated repeating disaccharide unit." []
synonym: "Heparatan sulfate" RELATED [ChemIDplus:]
synonym: "Heparitin monosulfate" RELATED [ChemIDplus:]
synonym: "Heparan sulphate" RELATED [ChemIDplus:]
synonym: "N-Acetylheparan sulfate" RELATED [ChemIDplus:]
synonym: "Heparan N-sulfate" RELATED [ChemIDplus:]
synonym: "Heparan sulfate" EXACT [KEGG COMPOUND:]
synonym: "Heparitin sulfate" RELATED [KEGG COMPOUND:]
synonym: "Heparin sulfate" RELATED [KEGG COMPOUND:]
synonym: "Heparin monosulfate" RELATED [KEGG COMPOUND:]
synonym: "(C12H19NO20S3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35721

[Term]
id: CHEBI:18137
name: heparan sulfate alpha-D-glucosaminide
alt_id: CHEBI:14389
alt_id: CHEBI:5663
alt_id: CHEBI:13556
alt_id: CHEBI:24498
def: "A heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." []
synonym: "heparan sulfate alpha-D-glucosaminide" EXACT [UniProt:]
synonym: "Heparan sulfate alpha-D-glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C6H12NO5(C12H19NO18S3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35721
relationship: is_conjugate_acid_of CHEBI:58388
is_a: CHEBI:24495

[Term]
id: CHEBI:17421
name: heparan sulfate N-acetyl-alpha-D-glucosaminide
alt_id: CHEBI:14390
alt_id: CHEBI:5662
alt_id: CHEBI:24497
def: "A heparan sulfate having an N-acetyl-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." []
synonym: "Heparan sulfate N-acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35721
is_a: CHEBI:24495
is_a: CHEBI:27425

[Term]
id: CHEBI:24496
name: heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine
is_a: CHEBI:35721

[Term]
id: CHEBI:13555
name: [heparan sulfate]-N-sulfoglucosamine
is_a: CHEBI:35721
is_a: CHEBI:24495

[Term]
id: CHEBI:15981
name: [heparan sulfate]-glucosamine 3-sulfate
alt_id: CHEBI:13557
alt_id: CHEBI:10157
is_a: CHEBI:24495
is_a: CHEBI:35721

[Term]
id: CHEBI:18376
name: dermatan sulfate
alt_id: CHEBI:23644
alt_id: CHEBI:4440
alt_id: CHEBI:14127
def: "Any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." []
synonym: "Chondroitin sulfate B" RELATED [KEGG COMPOUND:]
synonym: "beta-Heparin" RELATED [KEGG COMPOUND:]
synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:]
synonym: "(C14H21NO14S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35722
is_a: CHEBI:37395
relationship: is_conjugate_acid_of CHEBI:58465

[Term]
id: CHEBI:24505
name: heparins
is_a: CHEBI:35722
is_a: CHEBI:37395

[Term]
id: CHEBI:28304
name: heparin
alt_id: CHEBI:24501
alt_id: CHEBI:5664
def: "A highly sulfated linear glycosaminoglycan comprising complex patterns of uronic acid-(1->4)-D-glucosamine repeating subunits. Used as an injectable anticoagulant, it has the highest negative charge density of any known biological molecule." []
synonym: "Certoparin" RELATED [ChemIDplus:]
synonym: "Parnaparin" RELATED [ChemIDplus:]
synonym: "Sandoparin" RELATED [ChemIDplus:]
synonym: "heparine" RELATED INN [ChemIDplus:]
synonym: "Reviparin" RELATED [ChemIDplus:]
synonym: "Fluxum" RELATED [ChemIDplus:]
synonym: "heparina" RELATED INN [ChemIDplus:]
synonym: "heparinum" RELATED INN [ChemIDplus:]
synonym: "Cy 222" RELATED [ChemIDplus:]
synonym: "Heparinic acid" RELATED [ChemIDplus:]
synonym: "Bemiparin" RELATED [ChemIDplus:]
synonym: "Enoxaparin" RELATED [KEGG COMPOUND:]
synonym: "Heparin" EXACT [KEGG COMPOUND:]
synonym: "(C26H40N2O36S5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24505

[Term]
id: CHEBI:27619
name: heparin glucosamine
alt_id: CHEBI:5665
alt_id: CHEBI:24503
is_a: CHEBI:24505

[Term]
id: CHEBI:28491
name: heparin glucosamine 3-O-sulfate
alt_id: CHEBI:5666
alt_id: CHEBI:24504
def: "A sulfated glycosaminoglycan comprising heparin glucosamine that is randomly sulfated at position 3." []
is_a: CHEBI:35722

[Term]
id: CHEBI:27464
name: N-desulfoheparin
alt_id: CHEBI:7264
alt_id: CHEBI:21699
is_a: CHEBI:24505

[Term]
id: CHEBI:24956
name: keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine
is_a: CHEBI:35722

[Term]
id: CHEBI:24508
name: heparitins
is_a: CHEBI:35722

[Term]
id: CHEBI:28570
name: N-sulfoheparitin
alt_id: CHEBI:7344
alt_id: CHEBI:21795
is_a: CHEBI:24508

[Term]
id: CHEBI:28698
name: heparitin
alt_id: CHEBI:24506
alt_id: CHEBI:5667
is_a: CHEBI:24508

[Term]
id: CHEBI:55485
name: dermatan 6'-sulfate
def: "A mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines." []
synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35722
is_a: CHEBI:37395
relationship: is_conjugate_acid_of CHEBI:60055

[Term]
id: CHEBI:60924
name: keratan sulfate
def: "A sulfated glycosaminoglycan, a linear polymer that consists of the repeating disaccharide  [3)-beta-Gal-(1->4)-beta-GlcNAc-(1->] and containing sulfo groups located at random positions." []
synonym: "keratosulfate" RELATED [SUBMITTER:]
synonym: "keratan sulfates" RELATED [ChEBI:]
is_a: CHEBI:35722
is_a: CHEBI:37395

[Term]
id: CHEBI:18331
name: keratan 6'-sulfate
alt_id: CHEBI:6119
alt_id: CHEBI:14491
alt_id: CHEBI:24955
def: "A keratan sulfate with random sulfation at the 6'-position." []
is_a: CHEBI:60924

[Term]
id: CHEBI:24589
name: monosaccharide sulfate
synonym: "monosaccharide sulfates" RELATED [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:28525
name: D-galactose 6-sulfate
alt_id: CHEBI:4142
alt_id: CHEBI:20959
is_a: CHEBI:24589

[Term]
id: CHEBI:16809
name: D-glucose 6-sulfate
alt_id: CHEBI:4171
alt_id: CHEBI:12969
alt_id: CHEBI:21003
def: "A monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position." []
synonym: "6-O-sulfo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucose 6-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C6H12O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCUVLMCXSDWQQC-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57904
is_a: CHEBI:24589

[Term]
id: CHEBI:24585
name: hexosamine sulfate
synonym: "hexosamine sulfates" RELATED [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:24155
name: galactosamine sulfate
synonym: "galactosamine sulfates" RELATED [ChEBI:]
is_a: CHEBI:24585

[Term]
id: CHEBI:28447
name: N-acetyl-D-galactosamine 6-sulfate
alt_id: CHEBI:7112
alt_id: CHEBI:21504
is_a: CHEBI:24155

[Term]
id: CHEBI:44395
name: N-acetyl-beta-D-galactosamine 6-sulfate
alt_id: CHEBI:44380
alt_id: CHEBI:44392
def: "A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted to its sulfate derivative." []
synonym: "beta-D-GalpNAc6S" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "C8H15NO9S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24155
relationship: is_conjugate_acid_of CHEBI:63270

[Term]
id: CHEBI:37878
name: glucosamine sulfate
alt_id: CHEBI:24270
alt_id: CHEBI:37877
synonym: "glucosamine sulfates" RELATED [ChEBI:]
is_a: CHEBI:24585
is_a: CHEBI:37876

[Term]
id: CHEBI:28132
name: N-acetyl-D-glucosamine 6-sulfate
alt_id: CHEBI:7128
alt_id: CHEBI:21522
is_a: CHEBI:37878

[Term]
id: CHEBI:28448
name: N-acetylglucosamine 4-sulfate
alt_id: CHEBI:21608
alt_id: CHEBI:7202
is_a: CHEBI:37878

[Term]
id: CHEBI:28406
name: N-acetyl-D-glucosamine 4-sulfate
alt_id: CHEBI:7126
alt_id: CHEBI:21520
is_a: CHEBI:28448

[Term]
id: CHEBI:60399
name: 2-O-sulfo-3,4-di-O-methyl-alpha-L-rhamnose
def: "The 2-O-sulfo-3,4-di-O-methyl derivative of alpha-L-rhamnopyranose" []
synonym: "2-sulfate-3,4-di-O-methyl-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "6-deoxy-3,4-di-O-methyl-2-O-sulfo-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "3,4-di-O-methyl-2-O-sulfo-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O8S" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O8S/c1-4-5(13-2)6(14-3)7(8(9)15-4)16-17(10,11)12/h4-9H,1-3H3,(H,10,11,12)/t4-,5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZTCNRPXUUBLRS-TVNFTVLESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:61791
name: N-acetyl-6-O-sulfo-D-glucosamine
def: "The monosaccharide sulfate formed by sulfating N-acetyl-D-glucosamine at O(6)." []
synonym: "(SO3)->6-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13NO9S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO9S/c1-2(9)8-3-4(10)5(11)7(16-6(3)12)17-18(13,14)15/h3-7,10-12H,1H3,(H,8,9)(H,13,14,15)/t3-,4-,5+,6?,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEZIBRSKPYBVCG-DXDUYESSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:26829
name: sulfoglycolipid
def: "A sulfate ester of a glycolipid." []
synonym: "sulfoglycolipids" RELATED [ChEBI:]
is_a: CHEBI:33563
is_a: CHEBI:35724
is_a: CHEBI:61384

[Term]
id: CHEBI:26828
name: sulfolipid I
def: "The principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv." []
synonym: "6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfo-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Palmitoyl-3-phthioceranoyl-6,6'-bis(hydroxyphthioceranoyl) trehalose-2'-sulfate" RELATED [ChemIDplus:]
synonym: "C148H286O20S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVUBWEWWCKPWSI-XCRVQMKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
relationship: is_conjugate_acid_of CHEBI:60094
is_a: CHEBI:62552

[Term]
id: CHEBI:36477
name: sulfoglycosphingolipid
synonym: "sulfoglycosphingolipids" RELATED [ChEBI:]
is_a: CHEBI:36526
is_a: CHEBI:26829

[Term]
id: CHEBI:37986
name: lactosylceramide sulfate
alt_id: CHEBI:25007
alt_id: CHEBI:6355
is_a: CHEBI:36477
is_a: CHEBI:17950

[Term]
id: CHEBI:18318
name: galactosylceramide sulfate
alt_id: CHEBI:24142
alt_id: CHEBI:26827
alt_id: CHEBI:9338
alt_id: CHEBI:14289
alt_id: CHEBI:36499
alt_id: CHEBI:24143
def: "A galactosylceramide subtituted at O(3) by a sulfo group." []
synonym: "galactosylceramide sulfates" RELATED [ChEBI:]
synonym: "N-{(2S,3R,4E)-3-hydroxy-1-(3-O-sulfo-beta-D-galactopyranosyloxy)octadec-4-en-2-yl}alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphatide" RELATED [ChEBI:]
synonym: "Sulfatide" RELATED [KEGG COMPOUND:]
synonym: "Cerebroside 3-sulfate" RELATED [KEGG COMPOUND:]
synonym: "Galactosylceramidesulfate" RELATED [KEGG COMPOUND:]
synonym: "galactosylceramide sulfate" EXACT [UniProt:]
synonym: "C25H46NO11SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36477
is_a: CHEBI:36498

[Term]
id: CHEBI:28848
name: digalactosylceramide sulfate
alt_id: CHEBI:4541
alt_id: CHEBI:23718
is_a: CHEBI:28811
is_a: CHEBI:36477

[Term]
id: CHEBI:60372
name: 1-(3-O-sulfo-beta-D-galactosyl)sphingosine
def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and lacking N-acyl group." []
synonym: "N-deacylated galactosylceramide sulfate" RELATED [ChEBI:]
synonym: "lysosulfatide" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXSULSOCJNTUJS-YTBMLWRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36477

[Term]
id: CHEBI:62113
name: 3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L)." []
synonym: "3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac2SGL" RELATED [ChEBI:]
synonym: "C68H130O17S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/t48-,49+,50-,51+,52-,53+,54-,55+,56?,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLBEYZSJQKXCL-FOTLIKEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62115
name: 2,3-di-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid." []
synonym: "2,3-di-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H82O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSBOXJLYROSOFT-MWHATQTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829

[Term]
id: CHEBI:62118
name: 3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid." []
synonym: "3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H82O17S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H82O17S/c1-2-3-4-5-6-7-8-10-13-17-20-23-26-29-36(49)59-42-40(58-35(48)28-25-22-19-16-14-11-9-12-15-18-21-24-27-30-45)38(51)34(32-47)57-44(42)60-43-41(61-62(53,54)55)39(52)37(50)33(31-46)56-43/h33-34,37-47,50-52H,2-32H2,1H3,(H,53,54,55)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZDHEYUJAMAJHI-MWHATQTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62121
name: 3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid." []
synonym: "3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H88O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H88O16S/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35(3)45(54)61-42-40(52)37(34-49)59-47(62-46-43(63-64(55,56)57)41(53)39(51)36(33-48)58-46)44(42)60-38(50)32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h35-37,39-44,46-49,51-53H,4-34H2,1-3H3,(H,55,56,57)/t35?,36-,37-,39-,40-,41+,42+,43-,44-,46-,47-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKDUJLMQCDQDPP-TYJYIGFGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62120
name: 2-O-palmitoyl-2'-O-sulfo-3-O-triacontanoyl-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid." []
synonym: "2-O-palmitoyl-3-O-triacontanoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H110O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H110O16S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-35-37-39-41-43-49(61)71-54-52(64)48(46-60)70-58(73-57-55(74-75(66,67)68)53(65)51(63)47(45-59)69-57)56(54)72-50(62)44-42-40-38-36-33-31-16-14-12-10-8-6-4-2/h47-48,51-60,63-65H,3-46H2,1-2H3,(H,66,67,68)/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJXQGLZBCCMZOI-RQQDWODESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829

[Term]
id: CHEBI:62122
name: 3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid." []
synonym: "3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H98O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H98O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h39-42,44-49,51-54,56-58H,5-38H2,1-4H3,(H,60,61,62)/t39-,40-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNPYFRSVOSNSOA-KVIUZPNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62123
name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid." []
synonym: "2-O-palmitoyl-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H104O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H104O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41-45,47-52,54-57,59-61H,6-40H2,1-5H3,(H,63,64,65)/t41-,42-,43-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNPVEWRXRUDCFI-VDTWQNPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62125
name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid." []
synonym: "2-O-palmitoyl-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H106O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H106O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h41-46,48-53,55-58,60-62H,7-40H2,1-6H3,(H,64,65,66)/t41-,42-,43-,44-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APJXYLDCLVLYPT-TXTUAKQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62127
name: 3-O-[(2E)-2-methyleicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methyleicos-2-enoic acid." []
synonym: "3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose" RELATED [ChEBI:]
synonym: "3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H90O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H90O16S/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(3)47(56)63-44-42(54)39(36-51)61-49(64-48-45(65-66(57,58)59)43(55)41(53)38(35-50)60-48)46(44)62-40(52)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33,38-39,41-46,48-51,53-55H,4-32,34-36H2,1-3H3,(H,57,58,59)/b37-33+/t38-,39-,41-,42-,43+,44+,45-,46-,48-,49-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFHDXPZDJZUGHW-QFMDKXFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829

[Term]
id: CHEBI:62128
name: 3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid." []
synonym: "3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H96O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJPQHHFYMMVDPZ-ZKGQKARYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62131
name: 2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid." []
synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H102O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H102O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-61H,6-37,39-40H2,1-5H3,(H,63,64,65)/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOMXHODQVZCNSB-XKNIDABXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62133
name: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." []
synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H104O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H104O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66)/b44-38+/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEVRXHPVRYSQOZ-ZZLYBKFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62135
name: 2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid." []
synonym: "2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H110O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H110O16S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-43(3)37-44(4)38-45(5)39-46(6)40-47(7)57(66)73-54-52(64)49(42-61)71-59(74-58-55(75-76(67,68)69)53(65)51(63)48(41-60)70-58)56(54)72-50(62)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h40,43-46,48-49,51-56,58-61,63-65H,8-39,41-42H2,1-7H3,(H,67,68,69)/b47-40+/t43-,44-,45-,46-,48+,49+,51+,52+,53-,54-,55+,56+,58+,59+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MACJVKSZPNGWQT-KLDSFJDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62137
name: 2-O-octanoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." []
synonym: "2-O-octanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" RELATED [ChEBI:]
synonym: "C48H88O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMSJDVXFKVPQCB-YIJCZVJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62138
name: 2'-O-sulfo-2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid." []
synonym: "2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C64H120O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\\C)=C\\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H120O16S/c1-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-55(67)77-61-59(57(69)54(48-66)76-64(61)79-63-60(80-81(72,73)74)58(70)56(68)53(47-65)75-63)78-62(71)52(6)46-51(5)45-50(4)44-49(3)42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-2/h46,49-51,53-54,56-61,63-66,68-70H,7-45,47-48H2,1-6H3,(H,72,73,74)/b52-46+/t49-,50-,51-,53+,54+,56+,57+,58-,59-,60+,61+,63+,64+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSNRNZOEBYBEBY-ZTTPXEDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62139
name: 2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid." []
synonym: "2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H96O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-49-47(65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2)45(57)42(38-54)64-52(49)67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVYLWIIJIYRLAT-ZKGQKARYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:62140
name: 3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
def: "A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid." []
synonym: "3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H96O16S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41-,42-,44-,45-,46+,47+,48-,49-,51-,52-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJPQHHFYMMVDPZ-HEUFSPGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26829
is_a: CHEBI:62552

[Term]
id: CHEBI:37861
name: nucleotide-sugar sulfate
synonym: "nucleotide-sugar sulfates" RELATED [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:17550
name: UDP-N-acetyl-D-galactosamine 4-sulfate
alt_id: CHEBI:13472
alt_id: CHEBI:9822
alt_id: CHEBI:22114
def: "A nucleotide-sugar sulfate that has formula C17H27N3O20P2S." []
synonym: "Udp-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:]
synonym: "Udp-Ga1NAc-S" RELATED [ChemIDplus:]
synonym: "Uridine diphosphate-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:]
synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C17H27N3O20P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITVFJXYJMFKBES-RXKPRGQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37861
relationship: is_conjugate_acid_of CHEBI:58188

[Term]
id: CHEBI:16544
name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate
alt_id: CHEBI:13471
alt_id: CHEBI:9821
alt_id: CHEBI:22113
def: "A nucleotide-sugar sulfate that has formula C17H27N3O23P2S2." []
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [UniProt:]
synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [KEGG COMPOUND:]
synonym: "C17H27N3O23P2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPADIYKTUSHKJJ-RXKPRGQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37861
relationship: is_conjugate_acid_of CHEBI:57806

[Term]
id: CHEBI:37909
name: oligosaccharide sulfate
def: "Any oligosaccharide carrying at least one O-sulfo substituent." []
synonym: "oligosaccharide sulfates" RELATED [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:1612
name: 3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate
is_a: CHEBI:37909

[Term]
id: CHEBI:45560
name: sucrose octasulfate
is_a: CHEBI:37909

[Term]
id: CHEBI:60117
name: trehalose sulfate
def: "Any trehalose having at least one O-sulfo substituent." []
synonym: "trehalose sulfates" RELATED [ChEBI:]
is_a: CHEBI:37909

[Term]
id: CHEBI:60114
name: alpha,alpha-trehalose-2-sulfate
def: "The 2-O-sulfo derivative of alpha,alpha-trehalose." []
synonym: "2-O-sulfo-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trehalose 2-sulfate" RELATED [ChemIDplus:]
synonym: "2-O-Sulfotrehalose" RELATED [ChemIDplus:]
synonym: "2-Sulfotrehalose" RELATED [ChemIDplus:]
synonym: "C12H22O14S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVFKPISWLUJJIJ-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60091
is_a: CHEBI:60117

[Term]
id: CHEBI:60322
name: 3-O-sulfo-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
def: "An amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence." []
synonym: "HNK-1 carbohydrate epitope" RELATED [ChEBI:]
synonym: "3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-sulfo-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "C20H33NO20S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO20S/c1-4(24)21-7-9(26)13(6(3-23)36-18(7)32)38-19-11(28)14(8(25)5(2-22)37-19)39-20-12(29)15(41-42(33,34)35)10(27)16(40-20)17(30)31/h5-16,18-20,22-23,25-29,32H,2-3H2,1H3,(H,21,24)(H,30,31)(H,33,34,35)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKXIYZBZYOTHPH-SKSRJFFGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485
is_a: CHEBI:37909

[Term]
id: CHEBI:61033
name: fondaparinux
def: "A synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate." []
synonym: "Natural heparin pentasaccharide" RELATED [ChemIDplus:]
synonym: "methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H53N3O49S8" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KANJSNBRCNMZMV-ABRZTLGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369
is_a: CHEBI:28963
is_a: CHEBI:37909
relationship: is_conjugate_acid_of CHEBI:61038

[Term]
id: CHEBI:61044
name: 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose
def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position." []
synonym: "6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSSIKYJYLIRCAK-UHDFQWBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:37909
relationship: is_conjugate_acid_of CHEBI:61041

[Term]
id: CHEBI:61047
name: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->6)-[6-HO-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->6)-[6-O-HO3S-beta-D-Glc-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "C22H38N2O19S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTKWKEUJYJLARJ-VNYNYHFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909
is_a: CHEBI:59266
relationship: is_conjugate_acid_of CHEBI:61046

[Term]
id: CHEBI:61055
name: 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine
def: "A dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine." []
synonym: "6-O-HO3S-beta-D-Glc-(1->3)-[6-O-HO3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "6-O-sulfo-beta-D-glucopyranosyl-(1->3)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48N2O27S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNKSDORESPCROL-DRPJQWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909
is_a: CHEBI:59412
relationship: is_conjugate_acid_of CHEBI:61054

[Term]
id: CHEBI:17139
name: 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol
alt_id: CHEBI:20758
alt_id: CHEBI:2236
alt_id: CHEBI:12237
synonym: "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C22H36O22SR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58028
is_a: CHEBI:37909

[Term]
id: CHEBI:62342
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S
def: "An amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked beta(1->4) to a 6-sulfated N-acetyl-D-glucosamine residue." []
synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S" RELATED [JCBN:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "C20H35NO18S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-8(4-34-40(31,32)33)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUHSZZSWMMWHSX-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:37909

[Term]
id: CHEBI:62344
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->6)-[beta-D-GalpNAc-(1->3)]-D-GalpNAc
def: "An amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->6)-[beta-D-Gal-(1->3)]-D-GalNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "C34H58N2O28S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O28S/c1-8-17(41)22(46)25(49)32(57-8)64-29-24(48)19(43)12(5-38)60-34(29)62-27-14(7-56-65(52,53)54)61-31(15(21(27)45)35-9(2)39)55-6-13-20(44)28(16(30(51)58-13)36-10(3)40)63-33-26(50)23(47)18(42)11(4-37)59-33/h8,11-34,37-38,41-51H,4-7H2,1-3H3,(H,35,39)(H,36,40)(H,52,53,54)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30?,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFPOLWWRURFPOA-PQEIWPTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909
is_a: CHEBI:59268

[Term]
id: CHEBI:62815
name: alpha-D-GlcNS(6S)-(1->4)-L-IdoUA(2S)
def: "A two-membered oligosaccharide sulfate that consists of 2-O-sulfo-L-idopyranuronic acid having a 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl residue attached at the 4-position." []
synonym: "GlcNS6OS-IdoA2OS" RELATED [ChEBI:]
synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-[2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl]-2-O-sulfo-L-idopyranuronic acid" RELATED [IUPAC:]
synonym: "C12H21NO20S3" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H]([C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO20S3/c14-4-2(1-29-35(23,24)25)30-12(3(5(4)15)13-34(20,21)22)32-7-6(16)8(33-36(26,27)28)11(19)31-9(7)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5-,6+,7+,8-,9-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGMWIGKDFDNBLI-OGRCKCSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909

[Term]
id: CHEBI:62817
name: alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoUA(2S)-(1->4)-D-GlcNS(6S)
def: "A three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages." []
synonym: "GlcNS6OS-IdoA2OS-GlcNS6OS" RELATED [ChEBI:]
synonym: "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32N2O30S5" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32N2O30S5/c21-7-3(1-43-53(34,35)36)46-17(6(8(7)22)20-52(31,32)33)48-12-10(24)13(50-55(40,41)42)18(49-14(12)15(25)26)47-11-4(2-44-54(37,38)39)45-16(27)5(9(11)23)19-51(28,29)30/h3-14,16-24,27H,1-2H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFKUBANLJONASD-ITOFUQPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909

[Term]
id: CHEBI:62818
name: alpha-L-IdoUA-(1->4)-D-GlcNS(6S)
def: "A two-membered oligosaccharide sulfate that consists of 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose having an alpha-L-idopyranuronosyl residue attached at the 4-position." []
synonym: "alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-4-O-alpha-L-idopyranuronosyl-6-O-sulfo-2-(sulfoamino)-D-glucopyranose" RELATED [IUPAC:]
synonym: "IdoA-GlcNS6OS" RELATED [ChEBI:]
synonym: "C12H21NO17S2" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVXJTWZKUCFSCJ-CEAOCLNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37909

[Term]
id: CHEBI:20361
name: (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate
is_a: CHEBI:37909

[Term]
id: CHEBI:15931
name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose
alt_id: CHEBI:11983
alt_id: CHEBI:20359
alt_id: CHEBI:1824
def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." []
synonym: "2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" RELATED [KEGG COMPOUND:]
synonym: "C14H21NO14S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWBRFVRXCBBDEH-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57571
is_a: CHEBI:20361

[Term]
id: CHEBI:37944
name: polysaccharide sulfate
synonym: "polysaccharide sulfates" RELATED [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:34674
name: dextran sulfate
def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose sulfate units." []
synonym: "Polydextran sulfate" RELATED [ChemIDplus:]
synonym: "Dextran sulfuric acid ester" RELATED [ChemIDplus:]
synonym: "Dextran sulphate" RELATED [ChemIDplus:]
synonym: "Dextran sulfate" EXACT [KEGG COMPOUND:]
synonym: "Dextran polysulfate" RELATED [ChemIDplus:]
synonym: "Dextran sulfuric acid" RELATED [ChemIDplus:]
synonym: "Dextran sulfate 500" RELATED [ChemIDplus:]
synonym: "(C12H20O29S6)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37944

[Term]
id: CHEBI:34909
name: pentosan sulfate
is_a: CHEBI:37944

[Term]
id: CHEBI:3435
name: carrageenan
def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, \"carrageen moss\" (Irish moss)." []
synonym: "carrageenans" RELATED [ChEBI:]
synonym: "Carrageenan" EXACT [KEGG COMPOUND:]
synonym: "carragheenan" RELATED [ChemIDplus:]
synonym: "carrageenin" RELATED [ChemIDplus:]
synonym: "carragheanin" RELATED [ChemIDplus:]
synonym: "carrageenan" EXACT [JCBN:]
is_a: CHEBI:37944

[Term]
id: CHEBI:10583
name: kappa-carrageenan
def: "A carrageenan that has formula (C12H17O12S)n." []
synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "kappa-carrageenans" RELATED [UniProt:]
synonym: "kappa-Carrageenan" EXACT [KEGG COMPOUND:]
synonym: "(C12H17O12S)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNOZWUKQPJXOIG-XSBHQQIPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3435

[Term]
id: CHEBI:37167
name: lambda-carrageenan
def: "A carrageenan that has formula (C12H17O19S3)n." []
synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C12H17O19S3)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFLYIPGVTFOQCI-SQESNNFJSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3435

[Term]
id: CHEBI:37168
name: iota-carrageenan
def: "A carrageenan that has formula (C12H16O15S2)n." []
synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "iota-carrageenans" RELATED [UniProt:]
synonym: "(C12H16O15S2)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIDSWKFAPCTSKL-RRQHLKGPSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3435

[Term]
id: CHEBI:16158
name: steroid sulfate
alt_id: CHEBI:9264
alt_id: CHEBI:15110
alt_id: CHEBI:26760
synonym: "steroid sulfates" RELATED [ChEBI:]
synonym: "steroid O-sulfate" RELATED [UniProt:]
is_a: CHEBI:47880
is_a: CHEBI:26819
is_a: CHEBI:25704

[Term]
id: CHEBI:50107
name: 5beta-scymnol sulfate
def: "A steroid sulfate that has formula C27H48O9S." []
synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Scymnol sulfate" EXACT [KEGG COMPOUND:]
synonym: "C27H48O9S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKUSPYUETNXNRO-JWBDLDPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:58808

[Term]
id: CHEBI:50109
name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate
def: "A steroid sulfate that has formula C24H42O7S." []
synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Petromyzonol 24-sulfate" RELATED [KEGG COMPOUND:]
synonym: "5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate" RELATED [KEGG COMPOUND:]
synonym: "C24H42O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKZKSSHAWFCVDU-JLIFGLSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158
relationship: is_conjugate_acid_of CHEBI:58809

[Term]
id: CHEBI:4866
name: 17beta-estradiol 3-sulfate
def: "A steroid sulfate that has formula C18H24O5S." []
synonym: "estradiol-3-sulfate" RELATED [ChemIDplus:]
synonym: "estradiol 3-sulphate" RELATED [ChemIDplus:]
synonym: "Estradiol-17beta 3-sulfate" RELATED [KEGG COMPOUND:]
synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H24O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZIGLSSUDXBTLJ-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:792
name: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid)
is_a: CHEBI:16158
is_a: CHEBI:26763

[Term]
id: CHEBI:1188
name: 2-methoxy-17beta-estradiol 3-sulfate
is_a: CHEBI:16158

[Term]
id: CHEBI:35419
name: 26-hydroxycholesterol 3-sulfate
def: "A steroid sulfate that has formula C27H46O5S." []
synonym: "26-hydroxycholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCSROMOVNFYJNF-CCDZVGGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:2149
name: 5beta-cyprinol sulfate
def: "A steroid sulfate that has formula C27H48O8S." []
synonym: "3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Cyprinolsulfate" RELATED [LIPID MAPS:]
synonym: "5beta-Cyprinolsulfate" RELATED [KEGG COMPOUND:]
synonym: "C27H48O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAOLEMQCYWHOJQ-SWNQZQHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:41321
name: cholesterol sulfate
alt_id: CHEBI:35377
alt_id: CHEBI:41316
def: "A steroid sulfate that has formula C27H46O4S." []
synonym: "cholesteryl sulfate" RELATED [ChemIDplus:]
synonym: "cholesterol sulfate" EXACT [ChemIDplus:]
synonym: "cholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHOLEST-5-EN-3-YL HYDROGEN SULFATE" RELATED [PDBeChem:]
synonym: "C27H46O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16158

[Term]
id: CHEBI:37839
name: heterocyclyl sulfate
synonym: "heterocyclyl sulfates" RELATED [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:17706
name: Renilla luciferyl sulfate
alt_id: CHEBI:25079
alt_id: CHEBI:6558
alt_id: CHEBI:14533
def: "A heterocyclyl sulfate that has formula C26H21N3O5S." []
synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luciferyl sulfate" RELATED [KEGG COMPOUND:]
synonym: "C26H21N3O5S" RELATED FORMULA [ChEBI:]
synonym: "C26H21N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWTNBXHOBWPZGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37839
relationship: is_conjugate_acid_of CHEBI:58242

[Term]
id: CHEBI:37840
name: hydroxyflavone sulfate
synonym: "hydroxyflavone sulfates" RELATED [ChEBI:]
is_a: CHEBI:37839

[Term]
id: CHEBI:26482
name: quercetin sulfate
synonym: "quercetin sulfate" EXACT [ChEBI:]
synonym: "quercetin sulfates" RELATED [ChEBI:]
is_a: CHEBI:37840

[Term]
id: CHEBI:17730
name: quercetin 3-sulfate
alt_id: CHEBI:26479
alt_id: CHEBI:14995
alt_id: CHEBI:8703
def: "A quercetin sulfate that has formula C15H10O10S." []
synonym: "quercetin 3-(hydrogen sulfate)" RELATED [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quercetin 3-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C15H10O10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNAYVNOVGHZZLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58254
is_a: CHEBI:26482

[Term]
id: CHEBI:26481
name: quercetin bissulfate
synonym: "quercetin bissulfates" RELATED [ChEBI:]
synonym: "quercetin bissulfate" EXACT [ChEBI:]
is_a: CHEBI:26482

[Term]
id: CHEBI:17875
name: quercetin 3,3'-bissulfate
alt_id: CHEBI:8698
alt_id: CHEBI:26474
alt_id: CHEBI:14993
def: "A quercetin bissulfate that has formula C15H10O13S2." []
synonym: "5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quercetin 3,3'-bis(hydrogen sulfate)" RELATED [ChEBI:]
synonym: "Quercetin 3,3'-bissulfate" EXACT [KEGG COMPOUND:]
synonym: "quercetin 3,3'-bissulfate" EXACT [UniProt:]
synonym: "C15H10O13S2" RELATED FORMULA [ChEBI:]
synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVENNDDRCHLONB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58305
is_a: CHEBI:26481

[Term]
id: CHEBI:18030
name: quercetin 3,4'-bissulfate
alt_id: CHEBI:26476
alt_id: CHEBI:14994
alt_id: CHEBI:8700
def: "A quercetin bissulfate having the sulfo groups at the 3- and 4'-positions." []
synonym: "quercetin 3,4'-bis(hydrogen sulfate)" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quercetin 3,4'-bissulfate" EXACT [UniProt:]
synonym: "Quercetin 3,4'-bissulfate" EXACT [KEGG COMPOUND:]
synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUUFJLJGMRBUTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58353
is_a: CHEBI:26481

[Term]
id: CHEBI:26483
name: quercetin trissulfate
synonym: "quercetin trissulfate" EXACT [ChEBI:]
synonym: "quercetin trissulfates" RELATED [ChEBI:]
is_a: CHEBI:26482

[Term]
id: CHEBI:16557
name: quercetin 3,3',7-trissulfate
alt_id: CHEBI:26473
alt_id: CHEBI:14992
alt_id: CHEBI:8697
def: "A quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions." []
synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "quercetin 3,3',7-trissulfate" EXACT [UniProt:]
synonym: "Quercetin 3,3',7-trissulfate" EXACT [KEGG COMPOUND:]
synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWSKELVNYRIPTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57813
is_a: CHEBI:26483

[Term]
id: CHEBI:28167
name: quercetin 3,4',7-trissulfate
alt_id: CHEBI:8699
alt_id: CHEBI:26475
def: "A quercetin trissulfate that has formula C15H10O16S3." []
synonym: "5-hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quercetin 3,4',7-trissulfate" EXACT [KEGG COMPOUND:]
synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHGDJKUWKHBWFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26483

[Term]
id: CHEBI:1905
name: 4-methylumbelliferone sulfate
is_a: CHEBI:37839

[Term]
id: CHEBI:2131
name: 5-methyl-3-isoxazolyl sulfate
def: "A heterocyclyl sulfate that has formula C4H5NO5S." []
synonym: "5-methylisoxazol-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyl-3-isoxazolyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(OS(O)(=O)=O)no1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQDUXWSGZLYVCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37839
is_a: CHEBI:55373

[Term]
id: CHEBI:4734
name: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate
is_a: CHEBI:37947
is_a: CHEBI:37839

[Term]
id: CHEBI:55454
name: genistein 4',7-disulfate
def: "A bisulfonated derivative of genistein." []
synonym: "4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O11S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIWNCXQGSYSVIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37839
relationship: is_conjugate_acid_of CHEBI:55453

[Term]
id: CHEBI:37862
name: O-sulfoamino acid
synonym: "O-sulfoamino acids" RELATED [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:37875
name: acyl sulfate
synonym: "acyl sulfates" RELATED [ChEBI:]
is_a: CHEBI:37787
is_a: CHEBI:25704

[Term]
id: CHEBI:17709
name: 5'-adenylyl sulfate
alt_id: CHEBI:40562
alt_id: CHEBI:22247
alt_id: CHEBI:2486
alt_id: CHEBI:13741
alt_id: CHEBI:13743
alt_id: CHEBI:12059
def: "An adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups." []
synonym: "5'-adenylyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine phosphosulfate" RELATED [ChemIDplus:]
synonym: "ADENOSINE-5'-PHOSPHOSULFATE" RELATED [PDBeChem:]
synonym: "Adenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:]
synonym: "Adenylylsulfate" RELATED [KEGG COMPOUND:]
synonym: "APS" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O10PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:16826
is_a: CHEBI:37875
relationship: is_conjugate_acid_of CHEBI:58243

[Term]
id: CHEBI:848
name: 2'-phospho-5'-adenylyl sulfate
def: "An adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'." []
synonym: "2'-phosphoadenylyl sulfate" RELATED [ChEBI:]
synonym: "5'-O-[hydroxy(sulfooxy)phosphoryl]adenosine 2'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Phosphoadenylylsulfate" RELATED [KEGG COMPOUND:]
synonym: "2'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N5O13P2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGNZKKOMSOPYFR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22251

[Term]
id: CHEBI:17980
name: 3'-phospho-5'-adenylyl sulfate
alt_id: CHEBI:1353
alt_id: CHEBI:11679
alt_id: CHEBI:11680
alt_id: CHEBI:19857
def: "An adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'." []
synonym: "3'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Phosphoadenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:]
synonym: "3'-Phospho-5'-adenylyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "3'-Phosphoadenylyl sulfate" RELATED [KEGG COMPOUND:]
synonym: "PAPS" RELATED [KEGG COMPOUND:]
synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [ChEBI:]
synonym: "3'-phosphoadenosine 5'-phosphosulfate" RELATED [ChEBI:]
synonym: "C10H15N5O13P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58339
is_a: CHEBI:22251
is_a: CHEBI:37875

[Term]
id: CHEBI:48979
name: acetoxysulfonic acid
def: "An acyl sulfate where the acyl group is specified as acetyl." []
synonym: "O-monoacetyl sulfate" RELATED [ChEBI:]
synonym: "(acetyloxy)sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylschwefelsauere" RELATED [ChEBI:]
synonym: "acetyl hydrogen sulfate" RELATED [ChEBI:]
synonym: "acetylsulfuric acid" RELATED [ChEBI:]
synonym: "acetyl sulfate" RELATED [ChEBI:]
synonym: "C2H4O5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZWXJJCSDBQVLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37875

[Term]
id: CHEBI:48065
name: acetoxysulfonyl group
synonym: "CH3-CO-O-S(0)2-" RELATED [IUPAC:]
synonym: "(acetyloxy)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetoxysulfonyl" RELATED [IUPAC:]
synonym: "C2H3O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:61384
name: sulfolipid
def: "A compound containing a sulfonic acid residue joined by a carbon-sulfur bond to a lipid." []
synonym: "sulfolipids" RELATED [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:25704

[Term]
id: CHEBI:35175
name: sulfate salt
synonym: "sulphates" RELATED [ChEBI:]
synonym: "sulfates" RELATED [ChEBI:]
synonym: "sulfate salts" RELATED [ChEBI:]
synonym: "sulphate salts" RELATED [ChEBI:]
is_a: CHEBI:26820

[Term]
id: CHEBI:46716
name: sulfate mineral
synonym: "sulfate minerals" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:35175

[Term]
id: CHEBI:26819
name: sulfuric ester
def: "An ester of an alcohol and sulfuric acid." []
synonym: "sulfuric acid ester" RELATED [ChEBI:]
synonym: "sulfate ester" RELATED [ChEBI:]
synonym: "sulfuric acid esters" RELATED [ChEBI:]
synonym: "[*]OS(=O)(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35701
is_a: CHEBI:37826

[Term]
id: CHEBI:38038
name: sulfuric amide
is_a: CHEBI:37826

[Term]
id: CHEBI:51871
name: sulfamides
def: "Compounds where two amino groups are bound to an SO2 unit." []
is_a: CHEBI:38038

[Term]
id: CHEBI:29368
name: sulfamide
def: "The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms." []
synonym: "Sulfuric diamide" RELATED [NIST Chemistry WebBook:]
synonym: "sulfuric diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(NH2)2O2]" RELATED [IUPAC:]
synonym: "Sulfonyl diamide" RELATED [ChemIDplus:]
synonym: "diamidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfamide" EXACT [IUPAC:]
synonym: "Imidosulfamic acid" RELATED [ChemIDplus:]
synonym: "Sulfuryl amide" RELATED [ChemIDplus:]
synonym: "Sulfuryl diamide" RELATED [ChemIDplus:]
synonym: "H2NSO2NH2" RELATED [ChEBI:]
synonym: "Sulfamamide" RELATED [ChemIDplus:]
synonym: "H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "NS(N)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVBFHJWHLNUMCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51871

[Term]
id: CHEBI:40157
name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
is_a: CHEBI:46848
is_a: CHEBI:38338

[Term]
id: CHEBI:39533
name: 7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
is_a: CHEBI:21731
is_a: CHEBI:48035

[Term]
id: CHEBI:45831
name: 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide
is_a: CHEBI:48865

[Term]
id: CHEBI:47127
name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:48865

[Term]
id: CHEBI:45928
name: 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
is_a: CHEBI:48865
is_a: CHEBI:22888

[Term]
id: CHEBI:48264
name: S-aminosulfonimidoyl group
is_a: CHEBI:33246

[Term]
id: CHEBI:39641
name: 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
is_a: CHEBI:48035
is_a: CHEBI:51871

[Term]
id: CHEBI:40414
name: 7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
is_a: CHEBI:48035
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:51871

[Term]
id: CHEBI:39443
name: sulfuryl halide
synonym: "sulfonyl halides" RELATED [ChEBI:]
synonym: "sulfonyl halide" RELATED [ChEBI:]
synonym: "sulfuryl halide" EXACT [ChEBI:]
synonym: "sulfuryl halides" RELATED [ChEBI:]
is_a: CHEBI:37826

[Term]
id: CHEBI:39287
name: sulfuryl difluoride
def: "A sulfuryl halide that has formula F2O2S." []
synonym: "sulphuryl difluoride" RELATED [ChemIDplus:]
synonym: "sulfuric oxyfluoride" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfurylfluorid" RELATED [ChEBI:]
synonym: "sulfur difluoride dioxide" RELATED [ChemIDplus:]
synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur dioxide difluoride" RELATED [NIST Chemistry WebBook:]
synonym: "sulfonyl fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphuryl fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "SF2O2" RELATED [IUPAC:]
synonym: "SO2F2" RELATED [NIST Chemistry WebBook:]
synonym: "difluorodioxosulfur" RELATED [IUPAC:]
synonym: "sulfuryl fluoride" RELATED [ChemIDplus:]
synonym: "sulfuryl difluoride" EXACT [NIST Chemistry WebBook:]
synonym: "F2O2S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBTWBSRJZRCYQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39443

[Term]
id: CHEBI:29291
name: sulfuryl dichloride
def: "A sulfuryl halide that has formula Cl2O2S." []
synonym: "[SCl2O2]" RELATED [IUPAC:]
synonym: "sulphuryl dichloride" RELATED [ChemIDplus:]
synonym: "sulfonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric dichloride" RELATED [ChemIDplus:]
synonym: "sulfuryl dichloride" EXACT [ChemIDplus:]
synonym: "dichloridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuryl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "SCl2O2" RELATED [IUPAC:]
synonym: "sulfonyl chloride" RELATED [ChemIDplus:]
synonym: "sulfur dichloride dioxide" RELATED [IUPAC:]
synonym: "chlorosulfuric acid" RELATED [NIST Chemistry WebBook:]
synonym: "sulfuric oxychloride" RELATED [NIST Chemistry WebBook:]
synonym: "SO2Cl2" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfurylchlorid" RELATED [ChEBI:]
synonym: "Cl2O2S" RELATED FORMULA [ChEBI:]
synonym: "ClS(Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBBRCQOCSYXUOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39443

[Term]
id: CHEBI:39445
name: sulfuryl chloride fluoride
def: "A sulfuryl halide that has formula ClFO2S." []
synonym: "sulfuryl chlorofluoride" RELATED [NIST Chemistry WebBook:]
synonym: "chlorosulphonyl fluoride" RELATED [ChemIDplus:]
synonym: "[SClFO2]" RELATED [IUPAC:]
synonym: "chloridofluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO2FCl" RELATED [NIST Chemistry WebBook:]
synonym: "SO2ClF" RELATED [NIST Chemistry WebBook:]
synonym: "sulfuryl fluorochloride" RELATED [NIST Chemistry WebBook:]
synonym: "sulfuryl fluoride chloride" RELATED [NIST Chemistry WebBook:]
synonym: "SClFO2" RELATED [IUPAC:]
synonym: "chlorofluorodioxosulfur" RELATED [IUPAC:]
synonym: "sulfonyl chloride fluoride" RELATED [ChemIDplus:]
synonym: "fluorosulfonyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "sulfuryl chloride fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "chlorosulfonyl fluoride" RELATED [ChemIDplus:]
synonym: "chloro fluoro sulfone" RELATED [ChemIDplus:]
synonym: "sulfonyl chloride fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorosulfonyl fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "fluorosulfuryl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "ClFO2S" RELATED FORMULA [ChEBI:]
synonym: "FS(Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClFO2S/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXPAAHZTOUOJJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39443

[Term]
id: CHEBI:37827
name: thiosulfuric acid derivative
synonym: "thiosulfuric acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:26977
name: thiosulfate
is_a: CHEBI:37827

[Term]
id: CHEBI:37996
name: organic thiosulfate
is_a: CHEBI:26977

[Term]
id: CHEBI:29289
name: S-alkyl thiosulfate
alt_id: CHEBI:13795
alt_id: CHEBI:8948
def: "An organic thiosulfate compound having an S-alkyl substituent." []
synonym: "S-alkyl thiosulfates" RELATED [ChEBI:]
synonym: "S-Alkyl thiosulfate" EXACT [KEGG COMPOUND:]
synonym: "HO3S2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:37996
relationship: is_conjugate_acid_of CHEBI:58619

[Term]
id: CHEBI:37784
name: sulfinic acid derivative
synonym: "sulfinic acid derivative" EXACT [ChEBI:]
synonym: "derivatives of sulfinic acid" RELATED [ChEBI:]
synonym: "sulfinic acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:37783
name: organosulfinic acid
def: "Organic derivatives of sulfinic acid in which the sulfino group is linked directly to carbon." []
synonym: "sulfinic acids" RELATED [ChEBI:]
synonym: "organosulfinic acid" EXACT [ChEBI:]
synonym: "organosulfinic acids" RELATED [ChEBI:]
synonym: "OS([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33261
is_a: CHEBI:37784

[Term]
id: CHEBI:44576
name: 2'-hydroxybiphenyl-2-sulfinic acid
alt_id: CHEBI:965
alt_id: CHEBI:44572
def: "An organosulfinic acid that has formula C12H10O3S." []
synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-Hydroxyphenyl)benzenesulfinate" RELATED [KEGG COMPOUND:]
synonym: "2'-Hydroxybiphenyl-2-sulfinate" RELATED [KEGG COMPOUND:]
synonym: "C12H10O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1S(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681
relationship: is_conjugate_acid_of CHEBI:18218
is_a: CHEBI:37783

[Term]
id: CHEBI:32404
name: benzenesulfinic acid
def: "An organosulfinic acid that has formula C6H6O2S." []
synonym: "benzenesulphinic acid" RELATED [ChemIDplus:]
synonym: "benzenesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37783
relationship: is_conjugate_acid_of CHEBI:38100

[Term]
id: CHEBI:37828
name: benzenesulfinamidine
def: "A sulfinamidine that has formula C6H8N2S." []
synonym: "benzenesulfinimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2S" RELATED FORMULA [ChEBI:]
synonym: "NS(=N)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANLJRIKAGKTCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35360

[Term]
id: CHEBI:37794
name: aminosulfinic acid
def: "Organosulfinic acids containing one or more amino groups." []
synonym: "aminosulfinic acids" RELATED [ChEBI:]
synonym: "aminosulfinic acid" EXACT [ChEBI:]
is_a: CHEBI:37783

[Term]
id: CHEBI:16668
name: hypotaurine
alt_id: CHEBI:14429
alt_id: CHEBI:5839
alt_id: CHEBI:24760
def: "An aminosulfinic acid comprising ethlamine having the sulfo group at the 2-position." []
synonym: "2-aminoethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hypotaurine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoethanesulfinic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37794

[Term]
id: CHEBI:50096
name: sulfinyl halide
synonym: "sulfinyl halides" RELATED [ChEBI:]
synonym: "sulfinyl halide" EXACT [ChEBI:]
is_a: CHEBI:37784

[Term]
id: CHEBI:29290
name: thionyl dichloride
def: "A sulfinyl halide that has formula Cl2OS." []
synonym: "Sulfur chloride oxide" RELATED [ChemIDplus:]
synonym: "Sulfur oxychloride" RELATED [ChemIDplus:]
synonym: "Sulfurous oxychloride" RELATED [ChemIDplus:]
synonym: "thionyl dichloride" EXACT [IUPAC:]
synonym: "sulfur dichloride oxide" RELATED [IUPAC:]
synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SCl2O]" RELATED [IUPAC:]
synonym: "Sulfinyl dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SOCl2" RELATED [IUPAC:]
synonym: "Sulfinyl chloride" RELATED [ChemIDplus:]
synonym: "Cl2OS" RELATED FORMULA [ChEBI:]
synonym: "ClS(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2OS/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYSNRJHAOHDILO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50096

[Term]
id: CHEBI:39087
name: sulfurous acid derivative
is_a: CHEBI:33424

[Term]
id: CHEBI:39088
name: sulfite ester
synonym: "sulfite esters" RELATED [ChEBI:]
synonym: "sulfite ester" EXACT [ChEBI:]
is_a: CHEBI:39087
is_a: CHEBI:35701
is_a: CHEBI:26823

[Term]
id: CHEBI:39089
name: cyclic sulfite ester
synonym: "cyclic sulfite esters" RELATED [ChEBI:]
synonym: "cyclic sulfite ester" EXACT [ChEBI:]
is_a: CHEBI:39088

[Term]
id: CHEBI:4791
name: endosulfan
def: "A cyclic sulfite ester that has formula C9H6Cl6O3S." []
synonym: "alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite" RELATED [ChemIDplus:]
synonym: "Endosulfan" EXACT [KEGG COMPOUND:]
synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" RELATED [ChemIDplus:]
synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" RELATED [IUPAC:]
synonym: "6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite" RELATED [ChemIDplus:]
synonym: "C9H6Cl6O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDYMFSUJUZBWLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23457
is_a: CHEBI:39089

[Term]
id: CHEBI:48858
name: dimethyl sulfite
def: "A sulfite ester that has formula C2H6O3S." []
synonym: "(CH3O)2SO" RELATED [NIST Chemistry WebBook:]
synonym: "dimethoxy sulfoxide" RELATED [ChemIDplus:]
synonym: "sulfurous acid, dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "methyl sulfite" RELATED [ChemIDplus:]
synonym: "dimethyl sulphite" RELATED [ChemIDplus:]
synonym: "sulphurous acid dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyl sulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylsulfit" RELATED [ChEBI:]
synonym: "dimethyl ester of sulfurous acid" RELATED [NIST Chemistry WebBook:]
synonym: "C2H6O3S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39088

[Term]
id: CHEBI:39300
name: propargite
def: "A sulfite ester that has formula C19H26O4S." []
synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite" RELATED [ChemIDplus:]
synonym: "Propargite" EXACT [ChemIDplus:]
synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite" RELATED [ChemIDplus:]
synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" RELATED [ChemIDplus:]
synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:]
synonym: "BPPS" RELATED [ChemIDplus:]
synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:]
synonym: "C19H26O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYHMJXZULPZUED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39088

[Term]
id: CHEBI:52474
name: sulfonate ester
def: "A compound of the general formula HSO2OR where R is an organyl group." []
synonym: "sulfonate esters" RELATED [ChEBI:]
synonym: "HSO3R" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33424

[Term]
id: CHEBI:52475
name: methyl sulfonate
is_a: CHEBI:52474

[Term]
id: CHEBI:36359
name: phosphorus oxoacid derivative
synonym: "phosphorus oxoacid derivative" EXACT [ChEBI:]
is_a: CHEBI:33241
is_a: CHEBI:36360

[Term]
id: CHEBI:26079
name: phosphoric acid derivative
is_a: CHEBI:36359

[Term]
id: CHEBI:24838
name: inorganic phosphate
is_a: CHEBI:26020
is_a: CHEBI:26079

[Term]
id: CHEBI:24640
name: uranyl hydrogenphosphate
def: "An inorganic phosphate that has formula HO6PU." []
synonym: "UO2HPO4" RELATED [IUPAC:]
synonym: "dioxido[phosphato(2-)-kappa(2)O,O']uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen uranyl phosphate" RELATED [UM-BBD:]
synonym: "dioxidouranium(2+) hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxouranium(2+) hydrogenphosphate" RELATED [IUPAC:]
synonym: "HO6PU" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)O[U](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKRQKXFTLBQFGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24838
is_a: CHEBI:37587

[Term]
id: CHEBI:15907
name: phosphoramidic acid
alt_id: CHEBI:26077
alt_id: CHEBI:8161
def: "A phosphoric acid derivative that has formula H4NO3P." []
synonym: "H2NH2PO3" RELATED [ChEBI:]
synonym: "phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(NH2)O(OH)2]" RELATED [IUPAC:]
synonym: "amidodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amidophosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "Phosphoramidic acid" EXACT [KEGG COMPOUND:]
synonym: "H4NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTMHPRAIXMAOOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29920
is_a: CHEBI:26079

[Term]
id: CHEBI:25703
name: organic phosphate
synonym: "organophosphate ester" RELATED [ChEBI:]
synonym: "organophosphate esters" RELATED [ChEBI:]
synonym: "organic phosphate" EXACT [ChEBI:]
synonym: "organic phosphates" RELATED [ChEBI:]
synonym: "organic phosphate esters" RELATED [ChEBI:]
synonym: "organic phosphate ester" RELATED [ChEBI:]
is_a: CHEBI:26020
is_a: CHEBI:26079
is_a: CHEBI:25710

[Term]
id: CHEBI:16826
name: acyl monophosphate
alt_id: CHEBI:13725
alt_id: CHEBI:13246
alt_id: CHEBI:2454
alt_id: CHEBI:22222
def: "An organic phosphate ester or anhydride formed by condensation of phosphoric acid with a carboxylic acid." []
synonym: "acyl phosphates" RELATED [ChEBI:]
synonym: "acyl monophosphate esters" RELATED [ChEBI:]
synonym: "acyl monophosphates" RELATED [ChEBI:]
synonym: "acyl monophosphate ester" RELATED [ChEBI:]
synonym: "Acyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "CH2O5PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37787
relationship: is_conjugate_acid_of CHEBI:60199
is_a: CHEBI:25703

[Term]
id: CHEBI:17402
name: 2-methylpropanoyl phosphate
alt_id: CHEBI:19711
alt_id: CHEBI:11628
alt_id: CHEBI:1213
def: "An acyl monophosphate that has formula C4H9O5P." []
synonym: "2-methylpropanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutyryl phosphate" RELATED [ChEBI:]
synonym: "2-Methylpropionyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Methylpropanoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFNSOHPYYIZPLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58131
is_a: CHEBI:16826

[Term]
id: CHEBI:17260
name: butanoyl dihydrogen phosphate
alt_id: CHEBI:13927
alt_id: CHEBI:3236
alt_id: CHEBI:22952
alt_id: CHEBI:13925
def: "An acyl monophosphate where the acyl groups is butanoyl." []
synonym: "butanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butanoylphosphate" RELATED [KEGG COMPOUND:]
synonym: "Butanoyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSHMCUNOMIZJDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58079
is_a: CHEBI:16826

[Term]
id: CHEBI:17672
name: carbamoyl  phosphate
alt_id: CHEBI:3389
alt_id: CHEBI:23005
alt_id: CHEBI:13942
alt_id: CHEBI:41567
def: "An acyl monophosphate that has formula CH4NO5P." []
synonym: "aminocarbonyl dihydrogen phosphate" RELATED [ChEBI:]
synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "monocarbamoyl phosphate" RELATED [CBN:]
synonym: "carbamic phosphoric monoanhydride" RELATED [CBN:]
synonym: "Carbamyl phosphate" RELATED [ChemIDplus:]
synonym: "Carbamoyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" RELATED [PDBeChem:]
synonym: "CH4NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFQKYPRQEYGKAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58228
is_a: CHEBI:16826

[Term]
id: CHEBI:15350
name: acetyl dihydrogen phosphate
alt_id: CHEBI:2407
alt_id: CHEBI:46262
def: "An acyl monophosphate that has formula C2H5O5P." []
synonym: "(acetyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "acetic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid, monoanhydride with phosphoric acid" RELATED [ChemIDplus:]
synonym: "monoacetyl phosphate" RELATED [IUPAC:]
synonym: "Acetyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "ACETYLPHOSPHATE" RELATED [PDBeChem:]
synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:13711

[Term]
id: CHEBI:16729
name: formyl dihydrogen phosphate
alt_id: CHEBI:5148
def: "An acyl monophosphate that has formula CH3O5P." []
synonym: "formyl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "formic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(formyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:14280

[Term]
id: CHEBI:3038
name: benzoyl phosphate
is_a: CHEBI:16826

[Term]
id: CHEBI:22324
name: alkyl phosphate
synonym: "alkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:16648
name: dialkyl phosphate
alt_id: CHEBI:4486
alt_id: CHEBI:23664
alt_id: CHEBI:14137
synonym: "dialkyl phosphates" RELATED [ChEBI:]
synonym: "dialkyl phosphate" EXACT [UniProt:]
is_a: CHEBI:22324

[Term]
id: CHEBI:17941
name: diisopropyl fluorophosphate
alt_id: CHEBI:4598
alt_id: CHEBI:14166
def: "A dialkyl phosphate that has formula C6H14FO3P." []
synonym: "bis(propan-2-yl) fluorophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diisopropoxyphosphoryl fluoride" RELATED [ChemIDplus:]
synonym: "Isofluorphate" RELATED [ChemIDplus:]
synonym: "Diisopropyl phosphofluoridate" RELATED [ChemIDplus:]
synonym: "Diisopropylphosphorofluoridate" RELATED [ChemIDplus:]
synonym: "Isopropyl phosphorofluoridate" RELATED [ChemIDplus:]
synonym: "Isoflurophosphate" RELATED [ChemIDplus:]
synonym: "Diisopropylfluorophosphate" RELATED [ChemIDplus:]
synonym: "Fluorodiisopropyl phosphate" RELATED [ChemIDplus:]
synonym: "Neoglaucit" RELATED [ChemIDplus:]
synonym: "Diisopropyl fluorophosphonate" RELATED [ChemIDplus:]
synonym: "Isopropyl fluophosphate" RELATED [ChemIDplus:]
synonym: "Diisopropylfluorophosphoric acid ester" RELATED [ChemIDplus:]
synonym: "Diisopropyl phosphorofluoridate" RELATED [ChemIDplus:]
synonym: "O,O'-Diisopropyl phosphoryl fluoride" RELATED [ChemIDplus:]
synonym: "Diisopropyl fluorophosphate" EXACT [KEGG COMPOUND:]
synonym: "Isoflurophate" RELATED [KEGG COMPOUND:]
synonym: "C6H14FO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OP(F)(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648

[Term]
id: CHEBI:38658
name: dicrotophos
def: "A dialkyl phosphate that has formula C8H16NO5P." []
synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:]
synonym: "(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" RELATED [ChemIDplus:]
synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" RELATED [ChemIDplus:]
synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" RELATED [ChemIDplus:]
synonym: "Bidrin" RELATED [ChemIDplus:]
synonym: "C8H16NO5P" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEENJGZXVHKXNB-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648
is_a: CHEBI:25708

[Term]
id: CHEBI:38659
name: dimethylvinphos
def: "A dialkyl phosphate that has formula C10H10Cl3O4P." []
synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "C10H10Cl3O4P" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSGNQELHULIMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25708
is_a: CHEBI:16648

[Term]
id: CHEBI:38728
name: monocrotophos
def: "A dialkyl phosphate that has formula C7H14NO5P." []
synonym: "Azodrin" RELATED [ChemIDplus:]
synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" RELATED [ChemIDplus:]
synonym: "dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate" RELATED [ChemIDplus:]
synonym: "C7H14NO5P" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRTSDMXIXPKRQR-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648
is_a: CHEBI:25708

[Term]
id: CHEBI:38729
name: naled
def: "A dialkyl phosphate that has formula C4H7Br2Cl2O4P." []
synonym: "O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "Bromex" RELATED BRAND_NAME [ChemIDplus:]
synonym: "O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" RELATED [ChemIDplus:]
synonym: "Ortho-Dibrom" RELATED BRAND_NAME [NIST Chemistry WebBook:]
synonym: "Dibrom" RELATED BRAND_NAME [ChemIDplus:]
synonym: "dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate" RELATED [Patent:]
synonym: "1,2-dibromo-2,2-dichloroethyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "C4H7Br2Cl2O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUYMVQAILCEWRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648
is_a: CHEBI:25708
is_a: CHEBI:36683
is_a: CHEBI:37141

[Term]
id: CHEBI:60424
name: dicetyl hydrogen phosphate
def: "The dihexadecyl ester of phosphoric acid." []
synonym: "dipalmityl hydrogen phosphate" RELATED [ChEBI:]
synonym: "Dicetylphosphate" RELATED [ChemIDplus:]
synonym: "Dihexadecyl phosphate" RELATED [ChemIDplus:]
synonym: "Bis(hexadecyl) phosphate" RELATED [ChemIDplus:]
synonym: "Di-n-hexadecyl phosphate" RELATED [ChemIDplus:]
synonym: "Dicetyl phosphate" RELATED [ChemIDplus:]
synonym: "Dicetylphosphoric acid" RELATED [ChemIDplus:]
synonym: "Phosphoric acid dihexadecyl ester" RELATED [ChemIDplus:]
synonym: "dipalmityl phosphate" RELATED [ChEBI:]
synonym: "dihexadecyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihexadecyl hydrogen phosphate" RELATED [ChemIDplus:]
synonym: "1-Hexadecanol hydrogen phosphate" RELATED [ChemIDplus:]
synonym: "DCP" RELATED [ChEBI:]
synonym: "C32H67O4P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNPXCFINMKSQPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648

[Term]
id: CHEBI:37558
name: aryl dialkyl phosphate
alt_id: CHEBI:13249
alt_id: CHEBI:22642
alt_id: CHEBI:2859
synonym: "aryl dialkyl phosphates" RELATED [ChEBI:]
synonym: "aryl dialkyl phosphate" EXACT [UniProt:]
is_a: CHEBI:16648
is_a: CHEBI:36943

[Term]
id: CHEBI:27827
name: paraoxon
alt_id: CHEBI:7924
alt_id: CHEBI:25855
def: "An aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl." []
synonym: "diethyl p-nitrophenyl phosphate" RELATED [ChemIDplus:]
synonym: "p-nitrophenyl diethyl phosphate" RELATED [ChemIDplus:]
synonym: "phosphoric acid diethyl 4-nitrophenyl ester" RELATED [ChemIDplus:]
synonym: "phosphacol" RELATED [ChemIDplus:]
synonym: "diethyl 4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl paraoxon" RELATED [UM-BBD:]
synonym: "ethyl paraoxon" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-p-nitrophenyl phosphate" RELATED [ChemIDplus:]
synonym: "Paraoxon" EXACT [KEGG COMPOUND:]
synonym: "C10H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYMSBXTXOHUIGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37558
is_a: CHEBI:25708

[Term]
id: CHEBI:4524
name: diethyl phenyl phosphate
is_a: CHEBI:37558

[Term]
id: CHEBI:27708
name: diethyl hydrogen phosphate
alt_id: CHEBI:4529
alt_id: CHEBI:49570
alt_id: CHEBI:23712
is_a: CHEBI:16648

[Term]
id: CHEBI:16785
name: diisopropyl hydrogen phosphate
alt_id: CHEBI:23797
alt_id: CHEBI:4599
alt_id: CHEBI:14167
def: "A dialkyl phosphate that has formula C6H15O4P." []
synonym: "Diisopropylphosphate" RELATED [ChemIDplus:]
synonym: "diisopropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, bis(1-methylethyl) ester" RELATED [ChemIDplus:]
synonym: "Diisopropyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H15O4P" RELATED FORMULA [ChEBI:]
synonym: "C6H15O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OP(O)(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZPMZMCZAGFKOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16648
relationship: is_conjugate_acid_of CHEBI:57896

[Term]
id: CHEBI:34690
name: dichlorvos
def: "An alkenyl phosphate that has formula C4H7Cl2O4P." []
synonym: "Dichlorvos" EXACT [KEGG COMPOUND:]
synonym: "2,2-dichloroethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, 2,2-dichloroethenyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "2,2-Dichloroethenyl dimethyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "DDVP" RELATED [ChemIDplus:]
synonym: "Dimethyl 2,2-dichlorovinyl phosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" RELATED [ChemIDplus:]
synonym: "Dimethyl-2,2-dichlorovinyl phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "C4H7Cl2O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)OC=C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37494
is_a: CHEBI:16648
is_a: CHEBI:25708
is_a: CHEBI:38657

[Term]
id: CHEBI:35005
name: tetrachlorvinphos
def: "An alkenyl phosphate that has formula C10H9Cl4O4P." []
synonym: "(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stirofos" RELATED [ChemIDplus:]
synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [ChemIDplus:]
synonym: "Stirophos" RELATED [ChemIDplus:]
synonym: "Tetrachlorvinphos" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "Gardona" RELATED [ChemIDplus:]
synonym: "C10H9Cl4O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBCKGWBNUIFUST-YHYXMXQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37494
is_a: CHEBI:16648
is_a: CHEBI:25708
is_a: CHEBI:25705

[Term]
id: CHEBI:25381
name: monoalkyl phosphate
synonym: "monoalkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:22324

[Term]
id: CHEBI:25256
name: methyl phosphate
is_a: CHEBI:25381

[Term]
id: CHEBI:28162
name: 3-(indol-3-yl)propyl phosphate
alt_id: CHEBI:18975
alt_id: CHEBI:43440
alt_id: CHEBI:579
def: "An monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent." []
synonym: "Indolepropanol phosphate" RELATED [ChemIDplus:]
synonym: "3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOLE-3-PROPANOL PHOSPHATE" RELATED [PDBeChem:]
synonym: "Indole propanol phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-(Indol-3-yl)propanol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C11H14NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKEZSFZOUIIZFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381
is_a: CHEBI:24828

[Term]
id: CHEBI:18032
name: 4-amino-2-methyl-5-phosphomethylpyrimidine
alt_id: CHEBI:11954
alt_id: CHEBI:1779
alt_id: CHEBI:11958
alt_id: CHEBI:20309
def: "An aminopyrimidine having the amino group at the 4-position together with methyl and phosphomethyl groups at the 2- and 5-positions respectively." []
synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-2-methyl-5-phosphomethylpyrimidine" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-5-phosphomethyl-2-methylpyrimidine" RELATED [KEGG COMPOUND:]
synonym: "4-amino-5-phosphomethyl-2-methylpyrimidine" RELATED [ChEBI:]
synonym: "C6H10N3O4P" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(COP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKYFHKIYHBRTPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381
is_a: CHEBI:38338
relationship: is_conjugate_acid_of CHEBI:58354

[Term]
id: CHEBI:46539
name: [(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
is_a: CHEBI:25381
is_a: CHEBI:46777

[Term]
id: CHEBI:17857
name: 4-methyl-5-(2-phosphonooxyethyl)thiazole
alt_id: CHEBI:12023
alt_id: CHEBI:12024
alt_id: CHEBI:46182
alt_id: CHEBI:20439
alt_id: CHEBI:30638
alt_id: CHEBI:1892
def: "A monoalkyl phosphate that has formula C6H10NO4PS." []
synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE" RELATED [PDBeChem:]
synonym: "4-methyl-5-(2-phosphonooxyethyl)-thiazole" RELATED [ChEBI:]
synonym: "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" RELATED [PDBeChem:]
synonym: "4-Methyl-5-(2-phosphoethyl)-thiazole" RELATED [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole" RELATED [KEGG COMPOUND:]
synonym: "C6H10NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncsc1CCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:58296
is_a: CHEBI:38418

[Term]
id: CHEBI:52564
name: 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole
def: "A 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents." []
synonym: "4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10NO6PS" RELATED FORMULA [ChEBI:]
synonym: "CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQMCQNOVNFNPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:58895

[Term]
id: CHEBI:44503
name: [(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate
is_a: CHEBI:25381
is_a: CHEBI:46777

[Term]
id: CHEBI:43364
name: [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
is_a: CHEBI:38670
is_a: CHEBI:25381
is_a: CHEBI:46776

[Term]
id: CHEBI:43639
name: [5-hydroxy-6-methyl-4-(\{[(4R)-3-oxoisoxazolidin-4-yl]amino\}methyl)pyridin-3-yl]methyl dihydrogen phosphate
alt_id: CHEBI:43635
alt_id: CHEBI:41925
is_a: CHEBI:25381
is_a: CHEBI:38329
is_a: CHEBI:38198

[Term]
id: CHEBI:42684
name: [(1R,2S,4R)-4-\{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino\}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:25381

[Term]
id: CHEBI:44219
name: (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate
is_a: CHEBI:25381
is_a: CHEBI:38338

[Term]
id: CHEBI:42591
name: 2-(3-\{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl\}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:38418
is_a: CHEBI:25381

[Term]
id: CHEBI:47505
name: 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate
is_a: CHEBI:38337
is_a: CHEBI:25381
is_a: CHEBI:36683

[Term]
id: CHEBI:45942
name: [(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(thymin-1-yl)cyclopentyl]methyl dihydrogen phosphate
alt_id: CHEBI:45940
alt_id: CHEBI:40236
is_a: CHEBI:25381

[Term]
id: CHEBI:43121
name: [(1R,4S,6S)-6-hydroxy-4-(thymin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
is_a: CHEBI:25381

[Term]
id: CHEBI:44052
name: isopropyl dihydrogen phosphate
alt_id: CHEBI:43583
alt_id: CHEBI:44047
def: "Monophosphorylated isopropyl alcohol." []
synonym: "propan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethyl dihydrogen phosphate" RELATED [PDBeChem:]
synonym: "C3H9O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPPQHRDVPBTVEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381

[Term]
id: CHEBI:42383
name: ethyl dihydrogen phosphate
def: "A monoalkyl phosphate epitope having ethyl as the alkyl group." []
synonym: "O-Ethyl dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "Monoethyl phosphate" RELATED [ChemIDplus:]
synonym: "Monoethyl acid phosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid monoethyl ester" RELATED [ChemIDplus:]
synonym: "ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MEP" RELATED [ChEBI:]
synonym: "C2H7O4P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:59759

[Term]
id: CHEBI:340824
name: methyl dihydrogen phosphate
def: "A monoalkyl phosphate epitope having methyl as the alkyl group." []
synonym: "O-Methyl phosphate" RELATED [ChemIDplus:]
synonym: "methyl phosphate" RELATED [ChEBI:]
synonym: "Monomethyl dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMP" RELATED [ChEBI:]
synonym: "Dihydrogen methyl phosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid monomethyl ester" RELATED [ChEMBL:]
synonym: "monomethyl phosphate" RELATED [ChEBI:]
synonym: "CH5O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAAULPUQFIIOTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:59761

[Term]
id: CHEBI:62912
name: 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
def: "1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively." []
synonym: "4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10NO6PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(sc1CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWECMAHAKFWYNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:25381
relationship: is_conjugate_acid_of CHEBI:62890

[Term]
id: CHEBI:37562
name: trialkyl phosphate
synonym: "trialkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:22324

[Term]
id: CHEBI:35019
name: tributyl phosphate
def: "A trialkyl phosphate that has formula C12H27O4P." []
synonym: "Tri-n-butyl phosphate" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, tributyl ester" RELATED [ChemIDplus:]
synonym: "Butyl phosphate" RELATED [ChemIDplus:]
synonym: "Tributyle (phosphate de)" RELATED [ChemIDplus:]
synonym: "Phosphoric acid tri-n-butyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Tributylphosphat" RELATED [ChemIDplus:]
synonym: "Tributylphosphate" RELATED [ChemIDplus:]
synonym: "Tributyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "TBP" RELATED [KEGG COMPOUND:]
synonym: "C12H27O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOP(=O)(OCCCC)OCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=STCOOQWBFONSKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562

[Term]
id: CHEBI:35037
name: tris(2-chloroethyl)  phosphate
def: "A trialkyl phosphate that has formula C6H12Cl3O4P." []
synonym: "Tris(2-chloroethyl) orthophosphate" RELATED [ChemIDplus:]
synonym: "Tri(2-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "Tris(beta-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphoric acid, tris(2-chloroethyl)ester" RELATED [ChemIDplus:]
synonym: "tris(2-chloroethyl) phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris(chloroethyl)phosphate" RELATED [ChemIDplus:]
synonym: "C6H12Cl3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCOP(=O)(OCCCl)OCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562

[Term]
id: CHEBI:35038
name: tris(2-butoxyethyl) phosphate
def: "A trialkyl phosphate that has formula C18H39O7P." []
synonym: "Phosphoric acid, tri-(2-butoxyethyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "TBEP" RELATED [ChemIDplus:]
synonym: "tris(2-butoxyethyl) phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris(butoxyethyl)phosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphoric acid, tris(2-butoxyethyl) ester" RELATED [ChemIDplus:]
synonym: "Tri(2-butoxyethyl) phosphate" RELATED [ChemIDplus:]
synonym: "C18H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTLBZVNBAKMVDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562

[Term]
id: CHEBI:38693
name: heptenophos
def: "A trialkyl phosphate that has formula C9H12ClO4P." []
synonym: "O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate" RELATED [ChemIDplus:]
synonym: "Hostaquick" RELATED [ChemIDplus:]
synonym: "Ragadan" RELATED [ChemIDplus:]
synonym: "7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12ClO4P" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OC)OC1=C(Cl)C2C=CCC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBAWQJNHVWMTLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562
is_a: CHEBI:25708
is_a: CHEBI:36683
relationship: has_parent_hydride CHEBI:38694

[Term]
id: CHEBI:46324
name: trimethyl phosphate
def: "A trialkyl phosphate that has formula C3H9O4P." []
synonym: "Trimethoxyphosphine oxide" RELATED [ChemIDplus:]
synonym: "O,O,O-Trimethyl phosphate" RELATED [ChemIDplus:]
synonym: "trimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TRIMETHYL PHOSPHATE" EXACT [PDBeChem:]
synonym: "Trimethyl orthophosphate" RELATED [ChemIDplus:]
synonym: "TMP" RELATED [ChemIDplus:]
synonym: "TMPA" RELATED [ChemIDplus:]
synonym: "TMPO" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, trimethyl ester" RELATED [ChemIDplus:]
synonym: "C3H9O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVLBCYQITXONBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562

[Term]
id: CHEBI:45927
name: triethyl phosphate
def: "A trialkyl phosphate that has formula C6H15O4P." []
synonym: "o-Phosphoric acid triethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "TRIETHYL PHOSPHATE" EXACT [PDBeChem:]
synonym: "Triethoxyphosphine oxide" RELATED [ChemIDplus:]
synonym: "Ethyl phosphate" RELATED [ChemIDplus:]
synonym: "Triethylphosphate" RELATED [ChemIDplus:]
synonym: "triethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris(ethyl) phosphate" RELATED [ChemIDplus:]
synonym: "TEP" RELATED [ChemIDplus:]
synonym: "C6H15O4P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQWPFSLDHJDLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37562

[Term]
id: CHEBI:46731
name: alkyl diphosphate
synonym: "alkyl diphosphates" RELATED [ChEBI:]
is_a: CHEBI:22324

[Term]
id: CHEBI:39890
name: 2-(3-\{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl\}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate
is_a: CHEBI:46731
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:45914
name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
is_a: CHEBI:38418
is_a: CHEBI:46731
is_a: CHEBI:38338

[Term]
id: CHEBI:45966
name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
is_a: CHEBI:46731
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:46212
name: 2-\{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl\}ethyl trihydrogen diphosphate
is_a: CHEBI:38418
is_a: CHEBI:38338
is_a: CHEBI:46731

[Term]
id: CHEBI:46054
name: 2-\{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl\}ethyl trihydrogen diphosphate
is_a: CHEBI:46731
is_a: CHEBI:38338
is_a: CHEBI:26961

[Term]
id: CHEBI:45929
name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-\{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl\}-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium
is_a: CHEBI:38338
is_a: CHEBI:38418
is_a: CHEBI:46731
is_a: CHEBI:37592

[Term]
id: CHEBI:42508
name: [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate
is_a: CHEBI:37143
is_a: CHEBI:46731
is_a: CHEBI:38338

[Term]
id: CHEBI:16629
name: 4-amino-2-methyl-5-diphosphomethylpyrimidine
alt_id: CHEBI:11612
alt_id: CHEBI:20308
alt_id: CHEBI:1194
alt_id: CHEBI:19684
alt_id: CHEBI:11953
def: "An alkyl diphosphate that has formula C6H11N3O7P2." []
synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" RELATED [UniProt:]
synonym: "2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "4-Amino-2-methyl-5-diphosphomethylpyrimidine" EXACT [KEGG COMPOUND:]
synonym: "C6H11N3O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGQJQCFEPUVXNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:46731
relationship: is_conjugate_acid_of CHEBI:57841

[Term]
id: CHEBI:40851
name: (3E)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}pent-3-en-1-yl trihydrogen diphosphate
is_a: CHEBI:46731
is_a: CHEBI:38338

[Term]
id: CHEBI:42217
name: (2R,3Z)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
is_a: CHEBI:46731
is_a: CHEBI:38338

[Term]
id: CHEBI:52643
name: 1,2-diacylglycerol 3-diphosphate
def: "A glycerol 3-pyrophosphate compound having acyl substituents on the oxygen atoms at positions 1 and 2." []
synonym: "1,2-diacylglycerol 3-pyrophosphates" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-pyrophosphate" RELATED [ChEBI:]
synonym: "1,2-diacylglycerol 3-diphosphates" RELATED [ChEBI:]
synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCC(COP(O)(=O)OP(O)(O)=O)OC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:46731
relationship: is_conjugate_acid_of CHEBI:59974

[Term]
id: CHEBI:34087
name: 1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate
def: "An optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position." []
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "(2R)-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H72O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGPOTEGAEDLRDC-QEJMHMKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52643

[Term]
id: CHEBI:59398
name: 3-formylbutyl diphosphate
def: "The diphosphate formed from 3-formyl-n-butyl alcohol." []
synonym: "3-methyl-4-oxobutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TUBAgl" RELATED [ChEBI:]
synonym: "C5H12O8P2" RELATED FORMULA [ChEBI:]
synonym: "CC(CCOP(O)(=O)OP(O)(O)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIJIIIDYDGXWFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46731

[Term]
id: CHEBI:340673
name: bromohydrin pyrophosphate
def: "An alkyl diphosphate having bromohydrin as the alkyl group." []
synonym: "BrHPP" RELATED [ChEBI:]
synonym: "4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H13BrO8P2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKAYCWPQDPILSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46731
is_a: CHEBI:37141

[Term]
id: CHEBI:50284
name: lavandulyl diphosphate
def: "The O-diphospho derivative of lavandulol." []
synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHLLBECTIHFNGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58820
is_a: CHEBI:46731

[Term]
id: CHEBI:50280
name: (R)-lavandulyl diphosphate
def: "A lavandulyl diphosphate that has formula C10H20O7P2." []
synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHLLBECTIHFNGQ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50284

[Term]
id: CHEBI:61982
name: (E)-2-methylgeranyl diphosphate
def: "An alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl." []
synonym: "(E)-2-methyl-GPP" RELATED [ChEBI:]
synonym: "(2E)-2,3,7-trimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-methylgeranyl pyrophosphate" RELATED [ChEBI:]
synonym: "2-MeGPP" RELATED [ChEBI:]
synonym: "C11H22O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRUWPPRJQIGKNB-ZHACJKMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46731
relationship: is_conjugate_acid_of CHEBI:61984

[Term]
id: CHEBI:26816
name: carbohydrate phosphate
synonym: "carbohydrate phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:63299

[Term]
id: CHEBI:22297
name: alditol phosphate
synonym: "alditol phosphates" RELATED [ChEBI:]
synonym: "alditol phosphate" EXACT [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:17522

[Term]
id: CHEBI:22292
name: alditol 1-phosphate
synonym: "alditol 1-phosphate" EXACT [ChEBI:]
synonym: "alditol 1-phosphates" RELATED [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:16298
name: D-mannitol 1-phosphate
alt_id: CHEBI:4205
alt_id: CHEBI:21051
alt_id: CHEBI:12997
def: "An alditol 1-phosphate that has formula C6H15O9P." []
synonym: "D-mannitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-mannitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Mannitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H15O9P" RELATED FORMULA [ChEBI:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61381
is_a: CHEBI:22292
is_a: CHEBI:24582

[Term]
id: CHEBI:28663
name: galactitol 1-phosphate
alt_id: CHEBI:14287
alt_id: CHEBI:24140
alt_id: CHEBI:5252
def: "The 1-O-phospho derivative of galactitol." []
synonym: "D-galactitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-galactitol" RELATED [IUPAC:]
synonym: "D-Galactitol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Galactitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-Galactitol 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60083
is_a: CHEBI:22292
is_a: CHEBI:24582

[Term]
id: CHEBI:22293
name: alditol 3-phosphate
synonym: "alditol 3-phosphate" EXACT [ChEBI:]
synonym: "alditol 3-phosphates" RELATED [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:21092
name: D-glucitol 3-phosphate
def: "An alditol 3-phosphate that has formula C6H15O9P." []
synonym: "D-glucitol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-sorbitol 3-phosphate" RELATED [ChEBI:]
synonym: "3-O-phosphono-D-glucitol" RELATED [IUPAC:]
synonym: "C6H15O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSCVCIHYYQHRMQ-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22293
is_a: CHEBI:26725

[Term]
id: CHEBI:22294
name: alditol 4-phosphate
synonym: "alditol 4-phosphates" RELATED [ChEBI:]
synonym: "alditol 4-phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:15770
name: D-erythritol 4-phosphate
alt_id: CHEBI:4112
alt_id: CHEBI:20922
alt_id: CHEBI:12920
def: "A tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position." []
synonym: "(2R,3S)-2,3,4-trihydroxybutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythritol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphono-D-erythritol" RELATED [IUPAC:]
synonym: "D-Erythritol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H11O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRDCEYBRRFPBMZ-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57508
is_a: CHEBI:22294
is_a: CHEBI:26980

[Term]
id: CHEBI:16578
name: 4-CDP-2-C-methyl-D-erythritol
alt_id: CHEBI:11938
alt_id: CHEBI:1770
def: "A nucleotide-alditol that has formula C14H25N3O14P2." []
synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:]
synonym: "C14H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFAUKWZNPVBCFF-XHIBXCGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35240
is_a: CHEBI:22294
is_a: CHEBI:26980
relationship: is_conjugate_acid_of CHEBI:57823

[Term]
id: CHEBI:16840
name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate
alt_id: CHEBI:11650
alt_id: CHEBI:11649
alt_id: CHEBI:1266
def: "A nucleotide-alditol that has formula C14H26N3O17P3." []
synonym: "4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:]
synonym: "C14H26N3O17P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTJXTKBIUVFUAR-XHIBXCGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35240
is_a: CHEBI:22294
is_a: CHEBI:26980
relationship: is_conjugate_acid_of CHEBI:57919

[Term]
id: CHEBI:31692
name: 1-deoxy-1-iminoerythritol 4-phosphate
is_a: CHEBI:22294
is_a: CHEBI:26980

[Term]
id: CHEBI:22295
name: alditol 5-phosphate
synonym: "alditol 5-phosphate" EXACT [ChEBI:]
synonym: "alditol 5-phosphates" RELATED [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:28455
name: D-arabinitol 1-phosphate
alt_id: CHEBI:6176
alt_id: CHEBI:21227
alt_id: CHEBI:51798
def: "An arabinitol phosphate that has formula C5H13O8P." []
synonym: "5-O-phosphono-L-arabinitol" RELATED [ChEBI:]
synonym: "1-O-phosphono-D-arabinitol" RELATED [IUPAC:]
synonym: "D-arabinitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinitol 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58566
is_a: CHEBI:22295
is_a: CHEBI:22593

[Term]
id: CHEBI:37534
name: ribitol 5-phosphate
alt_id: CHEBI:26553
alt_id: CHEBI:8842
is_a: CHEBI:22295
is_a: CHEBI:26554

[Term]
id: CHEBI:16246
name: D-ribitol 5-phosphate
alt_id: CHEBI:45310
alt_id: CHEBI:4231
alt_id: CHEBI:13009
alt_id: CHEBI:21075
alt_id: CHEBI:44693
def: "The 5-phospho derivative of D-ribitol." []
synonym: "5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribitol 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57695
is_a: CHEBI:37534

[Term]
id: CHEBI:16772
name: xylitol 5-phosphate
alt_id: CHEBI:10079
alt_id: CHEBI:15329
alt_id: CHEBI:27340
alt_id: CHEBI:42125
def: "A xylitol phosphate that has formula C5H13O8P." []
synonym: "D-xylitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xylitol 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H13O8P" RELATED FORMULA [ChEBI:]
synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:370252
is_a: CHEBI:22295
is_a: CHEBI:27341

[Term]
id: CHEBI:18247
name: 5-amino-6-(5-phospho-D-ribitylamino)uracil
alt_id: CHEBI:12107
alt_id: CHEBI:2031
def: "5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione." []
synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Amino-6-(5-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-6-(5'-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine" RELATED [KEGG COMPOUND:]
synonym: "C9H17N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQRINYISXYAZKL-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26554
is_a: CHEBI:22295
is_a: CHEBI:22532
relationship: is_conjugate_acid_of CHEBI:58421

[Term]
id: CHEBI:61104
name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate
def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol." []
synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "C23H43O22P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKIPIFPDPUHBC-GVNQVVGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:22295

[Term]
id: CHEBI:61108
name: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate
def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol." []
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "SPn6C polysaccharide unit" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "C23H43O22P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKIPIFPDPUHBC-YQWLQOSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22295
is_a: CHEBI:24400

[Term]
id: CHEBI:61107
name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate
def: "A glycoside comprising the pseudotetrasaccharide alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol." []
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "SPn6B polysaccharide unit" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "C23H43O22P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H43O22P/c1-6-11(28)19(17(34)22(40-6)43-10(5-39-46(36,37)38)12(29)7(27)2-24)44-23-18(35)20(14(31)9(4-26)42-23)45-21-16(33)15(32)13(30)8(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMDYUFSIUNXALU-XSDHNAQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:22295

[Term]
id: CHEBI:62157
name: alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate
def: "A glycoside consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position." []
synonym: "alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "4-O-(6-deoxy-alpha-L-mannopyranosyl)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "4-O-(alpha-L-rhamnopyranosyl)-5-O-phosphono-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "C11H23O12P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23O12P/c1-4-7(14)9(16)10(17)11(22-4)23-6(3-21-24(18,19)20)8(15)5(13)2-12/h4-17H,2-3H2,1H3,(H2,18,19,20)/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGIBBNHSMMNNOH-WFSGIGAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:22295

[Term]
id: CHEBI:35375
name: alditol 6-phosphate
alt_id: CHEBI:22296
alt_id: CHEBI:2557
synonym: "alditol 6-phosphates" RELATED [ChEBI:]
synonym: "Alditol 6-phosphate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22297

[Term]
id: CHEBI:17044
name: D-glucitol 6-phosphate
alt_id: CHEBI:13021
alt_id: CHEBI:45426
alt_id: CHEBI:21093
alt_id: CHEBI:15094
alt_id: CHEBI:4247
alt_id: CHEBI:9202
def: "The 6-O-phospho derivative of D-glucitol." []
synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sorbitol-6-phosphate" RELATED [ChemIDplus:]
synonym: "D-Glucitol, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60084
is_a: CHEBI:35375
is_a: CHEBI:26725

[Term]
id: CHEBI:24582
name: hexitol phosphate
synonym: "hexitol phosphates" RELATED [ChEBI:]
synonym: "hexitol phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297
is_a: CHEBI:24583

[Term]
id: CHEBI:26725
name: glucitol phosphate
synonym: "sorbitol phosphate" RELATED [ChEBI:]
synonym: "glucitol phosphates" RELATED [ChEBI:]
is_a: CHEBI:24582

[Term]
id: CHEBI:25898
name: pentitol phosphate
synonym: "pentitol phosphate" EXACT [ChEBI:]
synonym: "pentitol phosphates" RELATED [ChEBI:]
is_a: CHEBI:22297
is_a: CHEBI:25899

[Term]
id: CHEBI:22593
name: arabinitol phosphate
synonym: "arabinitol phosphates" RELATED [ChEBI:]
synonym: "arabinitol phosphate" EXACT [ChEBI:]
is_a: CHEBI:25898

[Term]
id: CHEBI:26554
name: ribitol phosphate
synonym: "ribitol phosphate" EXACT [UniProt:]
synonym: "ribitol phosphate" EXACT [ChEBI:]
synonym: "ribitol phosphates" RELATED [ChEBI:]
is_a: CHEBI:25898

[Term]
id: CHEBI:26172
name: poly(ribitol phosphate)s
is_a: CHEBI:26554

[Term]
id: CHEBI:17398
name: poly[2-O-(N-acetyl-D-glucosaminyl)ribitol phosphate]
alt_id: CHEBI:21534
alt_id: CHEBI:12569
alt_id: CHEBI:7135
def: "A polymer composed of repeating 2-(N-acetyl-D-glucosaminyl)ribitol-1-phosphate units." []
synonym: "poly[{(2R,3S,4S)-2-[(2-acetamido-2-deoxy-D-glucopyranosyl)oxy]-3,4-dihydroxybutane-1,4-diyl}oxy(hydroxyphosphoryl)oxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)" RELATED [KEGG COMPOUND:]
synonym: "(C13H24NO12P)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26172

[Term]
id: CHEBI:16644
name: O-D-alanyl-poly(ribitol phosphate)
alt_id: CHEBI:12707
alt_id: CHEBI:21935
alt_id: CHEBI:7679
is_a: CHEBI:26172

[Term]
id: CHEBI:16051
name: poly(ribitol phosphate)
alt_id: CHEBI:8292
alt_id: CHEBI:26171
alt_id: CHEBI:14849
def: "A polymeric compound composed of repeating ribose-1-phosphate units." []
synonym: "Polyribose-ribitol phosphate" RELATED [ChemIDplus:]
synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyribitol phosphate" RELATED [ChemIDplus:]
synonym: "Polyribosylribitolphosphate" RELATED [ChemIDplus:]
synonym: "(Ribitol phosphate)n+1" RELATED [KEGG COMPOUND:]
synonym: "Poly(ribitol phosphate)" EXACT [KEGG COMPOUND:]
synonym: "(Ribitol phosphate)n" RELATED [KEGG COMPOUND:]
synonym: "poly(ribitol phosphate)" EXACT [UniProt:]
synonym: "(C5H11O7P)n" RELATED FORMULA [KEGG COMPOUND:]
relationship: is_conjugate_acid_of CHEBI:57620
is_a: CHEBI:26172

[Term]
id: CHEBI:27863
name: poly(2-beta-D-glucosylribitol phosphate)
alt_id: CHEBI:10403
alt_id: CHEBI:22802
alt_id: CHEBI:12377
def: "A polymer composed of repeating 2-beta-D-glucosylribitol-1-phosphate units." []
synonym: "poly{[(2R,3S,4S)-2-(beta-D-glucopyranosyloxy)-3,4-dihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucosylpoly(ribitol phosphate)" RELATED [KEGG COMPOUND:]
synonym: "(C11H21O12P)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26172

[Term]
id: CHEBI:32098
name: riboflavin sodium phosphate
is_a: CHEBI:26554

[Term]
id: CHEBI:15045
name: riboflavin cyclic 4',5'-phosphate
is_a: CHEBI:26554

[Term]
id: CHEBI:43395
name: (1S)-1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol 5-phosphate
is_a: CHEBI:38670
is_a: CHEBI:26554
is_a: CHEBI:46776

[Term]
id: CHEBI:44126
name: (5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1,2-dideoxyribofuranose 5-monophosphate
is_a: CHEBI:26554
is_a: CHEBI:47810

[Term]
id: CHEBI:52957
name: 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone
def: "A 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position." []
synonym: "1-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26554

[Term]
id: CHEBI:16848
name: coenzyme gamma-F420-2
alt_id: CHEBI:3807
alt_id: CHEBI:14008
alt_id: CHEBI:14010
alt_id: CHEBI:23351
def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid." []
synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:]
synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "COENZYME F420" RELATED [PDBeChem:]
synonym: "coenzyme gamma-F420-2" EXACT [ChEBI:]
synonym: "F420" RELATED [ChEBI:]
synonym: "F4202" RELATED [ChEBI:]
synonym: "factor F420" RELATED [ChEBI:]
synonym: "F420-2" RELATED [ChEBI:]
synonym: "Coenzyme F420" RELATED [KEGG COMPOUND:]
synonym: "C29H36N5O18P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEHSZWRGPHDXJO-NALJQGANSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57922
is_a: CHEBI:59535
is_a: CHEBI:26554
relationship: is_conjugate_acid_of CHEBI:59541

[Term]
id: CHEBI:15823
name: 1,5-dihydrocoenzyme F420
alt_id: CHEBI:15021
alt_id: CHEBI:26524
alt_id: CHEBI:15020
alt_id: CHEBI:8788
def: "The 1,5-dihydro derivative of coenzyme F420." []
synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-1,5-dihydro-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:]
synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Reduced coenzyme F420" RELATED [KEGG COMPOUND:]
synonym: "C29H38N5O18P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXPYGZIWHPPILV-NALJQGANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59535
is_a: CHEBI:26554
relationship: is_conjugate_acid_of CHEBI:57530

[Term]
id: CHEBI:59537
name: coenzyme alpha-F420-3
def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid." []
synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-F420-3" RELATED [ChEBI:]
synonym: "C34H43N6O21P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHDAXCLOUDHUAA-LROHGRLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59535
is_a: CHEBI:26554
relationship: is_conjugate_acid_of CHEBI:59539

[Term]
id: CHEBI:59536
name: coenzyme F420-1
def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid." []
synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl})-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "F420-1" RELATED [ChEBI:]
synonym: "C24H29N4O15P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVEYWCGUSMKKMF-LADHFWMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26554
is_a: CHEBI:59535
relationship: is_conjugate_acid_of CHEBI:59543

[Term]
id: CHEBI:52402
name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate
def: "5-O-Phosphono-D-ribitol in the the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." []
synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:]
synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:]
synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACIVVGBVOVHFPQ-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:38338
is_a: CHEBI:38337
relationship: is_conjugate_acid_of CHEBI:58890
is_a: CHEBI:26554

[Term]
id: CHEBI:62786
name: coenzyme F390-G
def: "8-OH guanylated form of the deazaflavin coenzyme F420." []
synonym: "8-hydroxyguanylylated-coenzyme F420" RELATED [SUBMITTER:]
synonym: "(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "F390-G" RELATED [ChEBI:]
synonym: "F390-G" RELATED [ChEBI:]
synonym: "N-[N-(O-{1-[8-[5'-guanylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid" RELATED [ChEBI:]
synonym: "C39H48N10O25P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H,42,52)(H,43,58)(H,53,54)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,47,59,65)(H3,40,44,46,60)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUGJFEZHKFPZES-BANWBAIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59535
is_a: CHEBI:26554

[Term]
id: CHEBI:62784
name: coenzyme F390-A
def: "8-OH adenylated form of the deazaflavin coenzyme F420." []
synonym: "(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "F390-A" RELATED [ChemIDplus:]
synonym: "N-[N-(O-{1-[8-[5'-adenylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid" RELATED [ChEBI:]
synonym: "8-hydroxyadenylylated-coenzyme F420" RELATED [SUBMITTER:]
synonym: "F390-A" RELATED [ChEBI:]
synonym: "Factor 390 A" RELATED [ChemIDplus:]
synonym: "C39H48N10O24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYXLWMBDMKFRML-CSDPJWOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59535
is_a: CHEBI:26554

[Term]
id: CHEBI:27341
name: xylitol phosphate
synonym: "xylitol phosphate" EXACT [ChEBI:]
synonym: "xylitol phosphates" RELATED [ChEBI:]
is_a: CHEBI:25898

[Term]
id: CHEBI:45538
name: 1,4-anhydro-5-O-phosphono-D-xylitol
alt_id: CHEBI:44321
alt_id: CHEBI:45535
is_a: CHEBI:27341

[Term]
id: CHEBI:26980
name: tetritol phosphate
synonym: "tetritol phosphates" RELATED [ChEBI:]
synonym: "tetritol phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297
is_a: CHEBI:33729

[Term]
id: CHEBI:18425
name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate
alt_id: CHEBI:11482
alt_id: CHEBI:11481
alt_id: CHEBI:1029
def: "A tetritol phosphate that has formula C5H12O9P2." []
synonym: "(6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-Methyl-D-erythritol 2,4-cyclodiphosphate" RELATED [KEGG COMPOUND:]
synonym: "3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H12O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFRQRNJMIIUYDI-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26980
relationship: is_conjugate_acid_of CHEBI:58483

[Term]
id: CHEBI:17764
name: 2-C-methyl-D-erythritol 4-(dihydrogen phosphate)
alt_id: CHEBI:11483
alt_id: CHEBI:1030
def: "A tetritol phosphate that has formula C5H13O7P." []
synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-Methyl-D-erythritol 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H13O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CO)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMWHRVNVKDKBRG-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26980
relationship: is_conjugate_acid_of CHEBI:58262

[Term]
id: CHEBI:26707
name: glycerol phosphate
is_a: CHEBI:22297

[Term]
id: CHEBI:26706
name: sn-glycerol 3-phosphates
is_a: CHEBI:26707

[Term]
id: CHEBI:22329
name: alkyl-sn-glycerol 3-phosphate
synonym: "alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "alkyl-sn-glycerol 3-phosphate" EXACT [ChEBI:]
is_a: CHEBI:26706

[Term]
id: CHEBI:17106
name: 1-alkyl-sn-glycerol 3-phosphate
alt_id: CHEBI:11246
alt_id: CHEBI:18981
alt_id: CHEBI:11216
alt_id: CHEBI:603
alt_id: CHEBI:654
alt_id: CHEBI:11245
alt_id: CHEBI:19015
synonym: "1-alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:]
synonym: "1-O-Alkyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Alkyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Alkyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H8O6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58014
is_a: CHEBI:22329

[Term]
id: CHEBI:15978
name: sn-glycerol 3-phosphate
alt_id: CHEBI:10648
alt_id: CHEBI:42793
alt_id: CHEBI:12843
alt_id: CHEBI:12848
alt_id: CHEBI:26705
def: "An sn-glycerol 3-phosphate having unsubstituted hydroxy groups." []
synonym: "L-(glycerol 3-phosphate)" RELATED [CBN:]
synonym: "(R)-glycerol 1-phosphate" RELATED [ChEBI:]
synonym: "D-(glycerol 1-phosphate)" RELATED [CBN:]
synonym: "Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)" RELATED [ChEBI:]
synonym: "phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester" RELATED [ChEBI:]
synonym: "(2R)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-glycerol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-Gro-1-P" RELATED [KEGG COMPOUND:]
synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Glycerol-3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Glycerophosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "SN-GLYCEROL-3-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14336
relationship: is_conjugate_acid_of CHEBI:57597
is_a: CHEBI:26706

[Term]
id: CHEBI:17805
name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate
alt_id: CHEBI:20923
alt_id: CHEBI:12888
alt_id: CHEBI:4270
def: "A sn-glycerol 3-phosphate that has formula C6H11N2O6P." []
synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-Imidazole-glycerol phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-erythro-Imidazole-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H11N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26706
is_a: CHEBI:24780
relationship: is_conjugate_acid_of CHEBI:58278

[Term]
id: CHEBI:18299
name: 1-C-(indol-3-yl)glycerol 3-phosphate
alt_id: CHEBI:24825
alt_id: CHEBI:12417
alt_id: CHEBI:5915
alt_id: CHEBI:11201
def: "A sn-glycerol 3-phosphate that has formula C11H14NO6P." []
synonym: "Indole-3-glycerophosphate" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IGPS" RELATED [ChemIDplus:]
synonym: "C1-(3-Indolyl)-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Indoleglycerol phosphate" RELATED [KEGG COMPOUND:]
synonym: "(3-Indolyl)-glycerol phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-(Indol-3-yl)glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C11H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "C11H14NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26706
relationship: is_conjugate_acid_of CHEBI:60820

[Term]
id: CHEBI:51793
name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate
def: "The (1S,2R)-diastereomer of 1-C-(indol-3-yl)glycerol 3-phosphate." []
synonym: "(1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate" EXACT [ChEBI:]
synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-MNOVXSKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18299
relationship: is_conjugate_acid_of CHEBI:58866

[Term]
id: CHEBI:18321
name: 1-(sn-glycero-3-phospho)-1D-myo-inositol
alt_id: CHEBI:11200
alt_id: CHEBI:10645
alt_id: CHEBI:26695
def: "A sn-glycerol 3-phosphate that has formula C9H19O11P." []
synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol" EXACT [JCBN:]
synonym: "sn-glycero-3-Phospho-1-inositol" RELATED [KEGG COMPOUND:]
synonym: "1-(sn-glycero-3-Phospho)-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7+,8+,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMVUIWJCUQSHLZ-HVVSXIBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26706
is_a: CHEBI:25446
relationship: is_conjugate_acid_of CHEBI:58444

[Term]
id: CHEBI:59998
name: 1,2-diacyl-sn-glycerol 3-diphosphate
def: "An sn-glycerol 3-phosphate having unspecified acyl groups at the 1- and 2-positions." []
synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59996
is_a: CHEBI:26706

[Term]
id: CHEBI:36310
name: glycosylglycerol phosphate
synonym: "glycosylglycerol phosphates" RELATED [ChEBI:]
is_a: CHEBI:26707

[Term]
id: CHEBI:24167
name: galactosylglycerol phosphate
synonym: "galactosylglycerol phosphates" RELATED [ChEBI:]
is_a: CHEBI:36310

[Term]
id: CHEBI:17506
name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate
alt_id: CHEBI:11465
alt_id: CHEBI:976
alt_id: CHEBI:19415
def: "A galactosylglycerol phosphate that has formula C9H19O11P." []
synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate" EXACT [ChEBI:]
synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-XIBIAKPJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58169
is_a: CHEBI:24167

[Term]
id: CHEBI:17954
name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate
alt_id: CHEBI:12307
alt_id: CHEBI:10233
alt_id: CHEBI:22375
def: "A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate" []
synonym: "1-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFHNNRXYOUPLDR-XIBIAKPJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58330
is_a: CHEBI:24167

[Term]
id: CHEBI:24286
name: glucosylglycerol phosphate
synonym: "glucosylglycerol phosphates" RELATED [ChEBI:]
is_a: CHEBI:36310

[Term]
id: CHEBI:16720
name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate
alt_id: CHEBI:11468
alt_id: CHEBI:11469
alt_id: CHEBI:19416
alt_id: CHEBI:980
def: "A glucosylglycerol phosphate consisting of glycerol having a beta-D-glucosyl residue at the 2-position and a phosphate group at the 1-position." []
synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-VMQOHUEUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57874
is_a: CHEBI:24286

[Term]
id: CHEBI:3121
name: bis(glycerophospho)glycerol
synonym: "OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCBRFGAYXGRKBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26707

[Term]
id: CHEBI:37528
name: sn-glycerol 1-phosphates
is_a: CHEBI:26707

[Term]
id: CHEBI:16221
name: sn-glycerol 1-phosphate
alt_id: CHEBI:12844
alt_id: CHEBI:39668
alt_id: CHEBI:26703
alt_id: CHEBI:26702
alt_id: CHEBI:5450
def: "An optically active glycerol 1-phosphate having (S)-configuration." []
synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(glycerol 3-phosphate)" RELATED [CBN:]
synonym: "L-(glycerol 1-phosphate)" RELATED [CBN:]
synonym: "SN-GLYCEROL-1-PHOSPHATE" RELATED [PDBeChem:]
synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37528
is_a: CHEBI:14336
relationship: is_conjugate_acid_of CHEBI:57685

[Term]
id: CHEBI:15943
name: poly(glycerol phosphate) macromolecule
alt_id: CHEBI:26170
alt_id: CHEBI:284
alt_id: CHEBI:11109
alt_id: CHEBI:14848
def: "A homopolymer macromolecule consisting of repeating glycerol-1-phosphate units." []
synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly[oxy(2-hydroxypropane-1,3-diyl)oxy(hydroxyphosphoryl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(glycerol phosphate)" RELATED [ChEBI:]
synonym: "Polyglycerolphosphate" RELATED [ChemIDplus:]
synonym: "Poly(grop)" RELATED [ChemIDplus:]
synonym: "poly(glycerol phosphate)s" RELATED [ChEBI:]
synonym: "(Glycerophosphate)n+1" RELATED [KEGG COMPOUND:]
synonym: "(Glycerophosphate)n" RELATED [KEGG COMPOUND:]
synonym: "Poly(glycerol phosphate)" RELATED [KEGG COMPOUND:]
synonym: "(C6H14O11P2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26707
is_a: CHEBI:37997
relationship: is_conjugate_acid_of CHEBI:57577

[Term]
id: CHEBI:27602
name: O-alpha-D-glucosyl poly(glycerol phosphate) macromolecule
alt_id: CHEBI:10252
alt_id: CHEBI:12324
alt_id: CHEBI:22395
def: "A poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units." []
synonym: "O-alpha-D-glucosyl poly(glycerol phosphate)" RELATED [ChEBI:]
synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly{oxy[2-(beta-D-glucopyranosyloxy)propane-1,3-diyl]oxy(hydroxyphosphoryl)}" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucosylpoly(glycerol phosphate)" RELATED [KEGG COMPOUND:]
synonym: "C9H19O11P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7?,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVGGAOGCVJSXBB-XMDCDNQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15943
is_a: CHEBI:53590

[Term]
id: CHEBI:61421
name: O-alpha-D-glucosyl poly(glycerol phosphate) polymer
def: "A glycopolymer, composed of O-alpha-D-glucosyl poly(glycerol phosphate) macrmolecules." []
synonym: "alpha-D-glucosylpoly(glycerol phosphate)" RELATED [ChEBI:]
synonym: "alpha-D-Glucosylpoly(glycerol phosphate)" RELATED [ChEBI:]
synonym: "O-alpha-D-glucosyl poly(glycerol phosphate)" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl-poly(glycerol phosphate)" RELATED [ChEBI:]
is_a: CHEBI:61420

[Term]
id: CHEBI:60096
name: poly(glycerol phosphate)
def: "Poly(glycerol phosphate) is a homopolymer, composed of poly(glycerol phosphate) macromolecules." []
is_a: CHEBI:60029

[Term]
id: CHEBI:16597
name: glycerol 1,2-cyclic phosphate
alt_id: CHEBI:24352
alt_id: CHEBI:14335
alt_id: CHEBI:5449
def: "The 1,2-cyclic phosphate derived from glycerol." []
synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1COP(O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXLGNXWMKNZOAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26707
relationship: is_conjugate_acid_of CHEBI:57831

[Term]
id: CHEBI:16890
name: glycerol monophosphate
alt_id: CHEBI:10649
alt_id: CHEBI:35141
alt_id: CHEBI:12849
alt_id: CHEBI:35772
synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerophosphoric acid" RELATED [ChemIDplus:]
synonym: "sn-Glyceryl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26707

[Term]
id: CHEBI:17270
name: glycerol 2-phosphate
alt_id: CHEBI:26704
alt_id: CHEBI:42620
alt_id: CHEBI:5451
alt_id: CHEBI:14337
def: "A glycerol monophosphate having the phosphate group at the 2-position." []
synonym: "glycerol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-propanetriol, 2-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "1,3-hydroxy-2-propyl dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "beta-glycerophosphoric acid" RELATED [ChemIDplus:]
synonym: "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE" RELATED [PDBeChem:]
synonym: "Glycerol 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58083
is_a: CHEBI:16890

[Term]
id: CHEBI:14336
name: glycerol 1-phosphate
def: "A glycerol monophosphate having the phosphate group located at position 1." []
synonym: "3-glycerophosphate" RELATED [ChemIDplus:]
synonym: "2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PG" RELATED [ChEBI:]
synonym: "2,3-dihydroxypropyl dihydrogen phosphate" RELATED [ChEBI:]
synonym: "alpha-glycerophosphoric acid" RELATED [ChemIDplus:]
synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-glycerophosphate" RELATED [ChemIDplus:]
synonym: "glycerol alpha-phosphate" RELATED [ChemIDplus:]
synonym: "1-phosphoglycerol" RELATED [ChEBI:]
synonym: "alpha-phosphoglycerol" RELATED [ChemIDplus:]
synonym: "1-glycerophosphoric acid" RELATED [ChemIDplus:]
synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "C3H9O6P" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16890
relationship: is_conjugate_acid_of CHEBI:231935

[Term]
id: CHEBI:55491
name: glycerol 1-phosphodiester
def: "A monoester of glycerophosphoric acid where R is an organyl group." []
synonym: "glycerophosphodiester" RELATED [ChEBI:]
synonym: "glycerol 1-phosphodiesters" RELATED [ChEBI:]
synonym: "glycerophosphodiesters" RELATED [ChEBI:]
synonym: "glycerol-1-phosphodiester" RELATED [ChEBI:]
synonym: "glycerol-1-phosphodiesters" RELATED [ChEBI:]
synonym: "C3H8O6PR" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP(O)(=O)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:14336

[Term]
id: CHEBI:22300
name: aldonic acid phosphate
def: "An aldonic acid in which at least one of the hydroxy groups has been phosphorylated." []
synonym: "aldonic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:35184
name: gluconic acid phosphate
alt_id: CHEBI:33850
alt_id: CHEBI:24264
synonym: "gluconic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:22300

[Term]
id: CHEBI:48928
name: 6-phospho-D-gluconic acid
alt_id: CHEBI:2231
alt_id: CHEBI:40282
alt_id: CHEBI:33851
def: "A gluconic acid phosphate having the phosphate group at the 6-position." []
synonym: "6-O-phosphono-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Phospho-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58759
is_a: CHEBI:35184
relationship: is_conjugate_acid_of CHEBI:16863

[Term]
id: CHEBI:24346
name: glyceric acid phosphate
def: "An aldonic acid phosphate where the aldonic acid is glyceric acid." []
synonym: "glycerophosphate" RELATED [ChEBI:]
synonym: "glyceric acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:22300

[Term]
id: CHEBI:22902
name: bisphosphoglyceric acid
def: "A glyceric acid phosphate in which both of the hydroxy groups have been phosphorylated." []
synonym: "bisphosphoglyceric acid" EXACT [ChEBI:]
synonym: "bisphosphoglyceric acids" RELATED [ChEBI:]
is_a: CHEBI:24346

[Term]
id: CHEBI:25405
name: monophosphoglyceric acid
def: "A glyceric acid phosphate in which only one of the hydroxy groups has been phosphorylated." []
synonym: "monophosphoglyceric acid" EXACT [ChEBI:]
synonym: "monophosphoglyceric acids" RELATED [ChEBI:]
is_a: CHEBI:24346

[Term]
id: CHEBI:16351
name: 2-(alpha-D-mannosyl)-3-phosphoglyceric acid
alt_id: CHEBI:11402
alt_id: CHEBI:11466
alt_id: CHEBI:977
def: "A is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position." []
synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-Mannosyl)-3-phosphoglycerate" RELATED [KEGG COMPOUND:]
synonym: "C9H17O12P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJDBNSZFZDWPFL-WEDYNZIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25405
relationship: is_conjugate_acid_of CHEBI:57744

[Term]
id: CHEBI:16515
name: 3-ADP-glyceric acid
alt_id: CHEBI:1434
alt_id: CHEBI:19937
alt_id: CHEBI:11733
def: "A nucleotide-aldonic acid that has formula C13H19N5O13P2." []
synonym: "adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(ADP)-glycerate" RELATED [KEGG COMPOUND:]
synonym: "3-ADP-glyceric acid" EXACT [UniProt:]
synonym: "C13H19N5O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APVQTUURIRQYIT-NRJACJQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37398
relationship: is_conjugate_acid_of CHEBI:57800
is_a: CHEBI:25405

[Term]
id: CHEBI:37392
name: ribonic acid phosphate
synonym: "ribonic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:22300

[Term]
id: CHEBI:49062
name: tetronic acid phosphate
is_a: CHEBI:22300

[Term]
id: CHEBI:49065
name: phosphothreonic acid
is_a: CHEBI:49062

[Term]
id: CHEBI:49064
name: 4-phosphothreonic acid
is_a: CHEBI:49065

[Term]
id: CHEBI:49069
name: 4-phospho-D-threonic acid
def: "A 4-phosphothreonic acid that has formula C4H9O8P." []
synonym: "4-O-phosphono-D-threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O8P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49064

[Term]
id: CHEBI:23843
name: disaccharide phosphate
synonym: "disaccharide phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:36233

[Term]
id: CHEBI:25004
name: lactose phosphate
synonym: "lactose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:28339
name: lactose 6-phosphate
alt_id: CHEBI:25003
alt_id: CHEBI:6354
is_a: CHEBI:25004

[Term]
id: CHEBI:25143
name: maltose phosphate
synonym: "maltose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:15703
name: maltose 6'-phosphate
alt_id: CHEBI:25142
alt_id: CHEBI:6670
alt_id: CHEBI:6669
alt_id: CHEBI:14569
def: "A maltose phosphate having the phosphate group placed at the 6'-position." []
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltose 6'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-ASMJPISFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57478
is_a: CHEBI:25143

[Term]
id: CHEBI:17888
name: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose
alt_id: CHEBI:12230
alt_id: CHEBI:20755
def: "A disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position." []
synonym: "cellobiose monophosphate" RELATED [ChEBI:]
synonym: "6'-O-phosphonocellobiose" RELATED [ChEBI:]
synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "6'-phosphocellobiose" RELATED [ChEBI:]
synonym: "6-phospho-beta-D-glucoside-(1,4)-D-glucose" RELATED [ChEBI:]
synonym: "6-phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [ChEBI:]
synonym: "C12H23O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-CUHNMECISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23843
relationship: is_conjugate_acid_of CHEBI:58312

[Term]
id: CHEBI:2233
name: 6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose
def: "A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose that has formula C12H23O14P." []
synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-QRZGKKJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17888

[Term]
id: CHEBI:16308
name: sucrose 6(F)-phosphate
alt_id: CHEBI:15129
alt_id: CHEBI:15130
alt_id: CHEBI:26813
alt_id: CHEBI:9315
def: "A disaccharide phosphate that has formula C12H23O14P." []
synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "sucrose 6(F)-phosphate" EXACT [UniProt:]
synonym: "sugar 1-phosphate" RELATED [ChEBI:]
synonym: "Sucrose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Sucrose 6F-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJTTXANTBQDXME-UGDNZRGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23843
relationship: is_conjugate_acid_of CHEBI:57723

[Term]
id: CHEBI:27084
name: trehalose phosphate
synonym: "trehalose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:18283
name: alpha,alpha-trehalose 6-phosphate
alt_id: CHEBI:15252
alt_id: CHEBI:12285
alt_id: CHEBI:22364
alt_id: CHEBI:10201
def: "A trehalose phosphate that has formula C12H23O14P." []
synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "Trehalose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58429
is_a: CHEBI:27084

[Term]
id: CHEBI:51834
name: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate
def: "A disaccharide phosphate that has formula C12H23O14P." []
synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside 6(F)-phosphate" RELATED [IUBMB:]
synonym: "mannosylfructose 6(F)-phosphate" RELATED [ChEBI:]
synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannosucrose 6(F)-phosphate" RELATED [ChEBI:]
synonym: "C12H23O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJTTXANTBQDXME-VJRJJCRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23843
relationship: is_conjugate_acid_of CHEBI:58870

[Term]
id: CHEBI:59614
name: 6P-beta-D-Galp-(1->4)-alpha-D-Manp
def: "A disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." []
synonym: "PO4-6-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6P-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:]
synonym: "4-O-(6-O-phosphono-beta-D-galactopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H23O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-LVIVMJSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318
is_a: CHEBI:23843

[Term]
id: CHEBI:62159
name: alpha-L-Rhap-(1->4)-D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp
def: "A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage." []
synonym: "alpha-L-Rha-(1->4)-D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:]
synonym: "C23H43O22P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H43O22P/c1-6-11(28)15(32)17(34)22(40-6)43-10(12(29)7(27)2-24)5-39-46(37,38)45-20-16(33)13(30)8(3-25)42-23(20)44-19-14(31)9(4-26)41-21(36)18(19)35/h6-36H,2-5H2,1H3,(H,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEBZACVKAFSKHN-BSGGIWPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:62161
name: D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp
def: "A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage." []
synonym: "D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:]
synonym: "D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc" RELATED [ChEBI:]
synonym: "D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "C17H33O18P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H33O18P/c18-1-5(21)9(23)6(22)4-31-36(29,30)35-15-12(26)10(24)7(2-19)33-17(15)34-14-11(25)8(3-20)32-16(28)13(14)27/h5-28H,1-4H2,(H,29,30)/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJMSDWGWUSOBEC-SSPSNVBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23843
is_a: CHEBI:15963

[Term]
id: CHEBI:33447
name: phospho sugar
alt_id: CHEBI:9320
alt_id: CHEBI:15132
alt_id: CHEBI:26086
alt_id: CHEBI:25406
def: "Any monosaccharide containing an alcoholic hydroxy group esterified with phosphoric acid." []
synonym: "phospho sugars" RELATED [ChEBI:]
synonym: "phosphosugars" RELATED [ChEBI:]
synonym: "phosphorylated sugar" RELATED [ChEBI:]
synonym: "phosphorylated sugars" RELATED [ChEBI:]
synonym: "phospho sugar" EXACT [ChEBI:]
synonym: "phosphosugar" RELATED [ChEBI:]
synonym: "sugar phosphate" RELATED [UniProt:]
synonym: "monosaccharide phosphates" RELATED [ChEBI:]
synonym: "monosaccharide phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:35381

[Term]
id: CHEBI:22529
name: amino sugar phosphate
synonym: "amino sugar phosphates" RELATED [ChEBI:]
synonym: "amino sugar phosphate" EXACT [ChEBI:]
is_a: CHEBI:28963
is_a: CHEBI:33447

[Term]
id: CHEBI:24584
name: hexosamine phosphate
synonym: "hexosamine phosphate" EXACT [ChEBI:]
synonym: "hexosamine phosphates" RELATED [ChEBI:]
is_a: CHEBI:22529

[Term]
id: CHEBI:24154
name: galactosamine phosphate
synonym: "galactosamine phosphates" RELATED [ChEBI:]
synonym: "galactosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:28207
name: D-galactosamine 1-phosphate
alt_id: CHEBI:20952
alt_id: CHEBI:4136
def: "A galactosamine phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:]
synonym: "Galn-1-P" RELATED [ChemIDplus:]
synonym: "D-Galactosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24154

[Term]
id: CHEBI:55404
name: N-acetyl-D-galactosamine 1-phosphate
def: "A D-galactosamine 1-phosphate compound having an N-acetyl substituent." []
synonym: "2-acetamido-2-deoxy-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28207

[Term]
id: CHEBI:44313
name: N-acetyl-alpha-D-galactosamine 1-phosphate
def: "The alpha-anomer of N-acetyl-D-galactosamine 1-phosphate." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE" EXACT [PDBeChem:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55404
relationship: is_conjugate_acid_of CHEBI:61970

[Term]
id: CHEBI:55405
name: N-acetyl-beta-D-galactosamine 1-phosphate
def: "The beta-anomer of N-acetyl-D-galactosamine 1-phosphate." []
synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-CBQIKETKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55404

[Term]
id: CHEBI:18232
name: D-galactosamine 6-phosphate
alt_id: CHEBI:20953
alt_id: CHEBI:4137
alt_id: CHEBI:12934
def: "A galactosamine phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-6-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galactosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-galactosamine 6-phosphate" EXACT [UniProt:]
synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24154

[Term]
id: CHEBI:18207
name: N-acetyl-D-galactosamine 6-phosphate
alt_id: CHEBI:21503
alt_id: CHEBI:12451
alt_id: CHEBI:7111
def: "A galactosamine phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-galactosamine 6-phosphate" EXACT [UniProt:]
synonym: "N-Acetyl-D-galactosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24154

[Term]
id: CHEBI:27756
name: N-acetyl-D-galactosaminyl undecaprenyl diphosphate
alt_id: CHEBI:21515
alt_id: CHEBI:7121
is_a: CHEBI:26185
is_a: CHEBI:24154

[Term]
id: CHEBI:24269
name: glucosamine phosphate
synonym: "glucosamine phosphates" RELATED [ChEBI:]
synonym: "glucosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:27625
name: alpha-D-glucosamine 1-phosphate
alt_id: CHEBI:12316
alt_id: CHEBI:4163
alt_id: CHEBI:42868
alt_id: CHEBI:20994
def: "A glucosamine phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucosamine 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "GLUCOSAMINE 1-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-QZABAPFNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58516
is_a: CHEBI:24269

[Term]
id: CHEBI:16446
name: N-acetyl-alpha-D-glucosamine 1-phosphate
alt_id: CHEBI:12443
alt_id: CHEBI:7163
alt_id: CHEBI:12542
alt_id: CHEBI:21573
alt_id: CHEBI:42925
def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre." []
synonym: "alpha-GlcNAc-(1->O)PO3H2" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GlcNAc1alpha-phosphate" RELATED [ChEBI:]
synonym: "alpha-GlcNAc-1-P" RELATED [ChEBI:]
synonym: "1-(N-acetyl-alpha-D-glucosamine) phosphate" RELATED [ChEBI:]
synonym: "2-N-acetylglucosamine 1-phosphate" RELATED [ChEBI:]
synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChEBI:]
synonym: "N-Acetyl-alpha-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [ChEBI:]
synonym: "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" RELATED [PDBeChem:]
synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7125

[Term]
id: CHEBI:21637
name: N-acyl-D-glucosamine phosphate
synonym: "N-acyl-D-glucosamine phosphates" RELATED [ChEBI:]
is_a: CHEBI:24269

[Term]
id: CHEBI:21634
name: N-acyl-D-glucosamine 1,6-bisphosphate
synonym: "N-acyl-D-glucosamine 1,6-bisphosphates" RELATED [ChEBI:]
synonym: "N-acyl-D-glucosamine 1,6-bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:21637

[Term]
id: CHEBI:27465
name: N-acetyl-D-glucosamine 1,6-bisphosphate
alt_id: CHEBI:21518
alt_id: CHEBI:7124
def: "A N-acyl-D-glucosamine 1,6-bisphosphate that has formula C8H17NO12P2." []
synonym: "2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-glucosamine 1,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H17NO12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBYIPZVSBSKNQR-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21634

[Term]
id: CHEBI:21635
name: N-acyl-D-glucosamine 1-phosphate
synonym: "N-acyl-D-glucosamine 1-phosphates" RELATED [ChEBI:]
synonym: "N-acyl-D-glucosamine 1-phosphate" EXACT [ChEBI:]
is_a: CHEBI:21637

[Term]
id: CHEBI:16942
name: lipid X
alt_id: CHEBI:11413
alt_id: CHEBI:870
alt_id: CHEBI:19303
def: "An N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position." []
synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lipid X" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C34H66NO12P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEHQDWUWJVPREQ-XQJZMFRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21635
relationship: is_conjugate_acid_of CHEBI:57957

[Term]
id: CHEBI:16511
name: N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol
alt_id: CHEBI:12570
alt_id: CHEBI:7137
alt_id: CHEBI:21536
def: "A polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment." []
synonym: "2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosaminyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "N-Acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C63H105NO12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEVJGTXBHJNFAZ-PSDVTIBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
is_a: CHEBI:21635
relationship: is_conjugate_acid_of CHEBI:60047

[Term]
id: CHEBI:62958
name: N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol
def: "A polyprenyl glycosyl diphosphate having N-acetyl-alpha-D-glucosamine as the glycosyl fragment." []
synonym: "2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol" RELATED [ChEBI:]
synonym: "C63H105NO12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEVJGTXBHJNFAZ-JXCMATCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16511
relationship: is_conjugate_acid_of CHEBI:62959

[Term]
id: CHEBI:17911
name: (N-acetyl-D-glucosaminyl)phospho-D-mannose
alt_id: CHEBI:21533
alt_id: CHEBI:6609
alt_id: CHEBI:14543
is_a: CHEBI:21635
is_a: CHEBI:21060

[Term]
id: CHEBI:21519
name: N-acetyl-D-glucosamine 1-phosphate
is_a: CHEBI:21635

[Term]
id: CHEBI:7125
name: 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate
def: "A N-acetyl-D-glucosamine 1-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose" RELATED [IUPAC:]
synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChemIDplus:]
synonym: "N-Acetyl-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21519

[Term]
id: CHEBI:47984
name: N-acetyl-beta-D-glucosamine 1-phosphate
def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-PVFLNQBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7125

[Term]
id: CHEBI:15993
name: N-acyl-D-glucosamine 6-phosphate
alt_id: CHEBI:7227
alt_id: CHEBI:12477
alt_id: CHEBI:21636
def: "An N-acyl-D-glucosamine phosphate having the phosphate group placed at the 6-position." []
synonym: "N-acyl-D-glucosamine 6-phosphates" RELATED [ChEBI:]
synonym: "N-Acyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57599
is_a: CHEBI:21637

[Term]
id: CHEBI:15784
name: N-acetyl-D-glucosamine 6-phosphate
alt_id: CHEBI:12564
alt_id: CHEBI:7127
alt_id: CHEBI:21521
alt_id: CHEBI:12456
def: "The N-acetyl derivative of D-glucosamine 6-phosphate." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [ChEBI:]
synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57513
is_a: CHEBI:15993

[Term]
id: CHEBI:50565
name: N-acetyl-beta-D-glucosamine 6-phosphate
def: "A N-acetyl-D-glucosamine 6-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15784
relationship: is_conjugate_acid_of CHEBI:58826

[Term]
id: CHEBI:12962
name: D-glucosamine 6-phosphate
synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24269

[Term]
id: CHEBI:47987
name: 2-amino-2-deoxy-D-glucopyranose 6-phosphate
def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [IUPAC:]
synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12962
relationship: is_conjugate_acid_of CHEBI:58725

[Term]
id: CHEBI:15873
name: alpha-D-glucosamine 6-phosphate
alt_id: CHEBI:12317
alt_id: CHEBI:42901
alt_id: CHEBI:4164
def: "A 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucosamine 6-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "alpha-D-glucosamine 6-phosphate" EXACT [UniProt:]
synonym: "GLUCOSAMINE 6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47987

[Term]
id: CHEBI:20995
name: aldehydo-D-glucosamine 6-phosphate
def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "D-glucosamine-6-phosphate" RELATED [ChemIDplus:]
synonym: "2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEJSSXDYDSUOOZ-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12962

[Term]
id: CHEBI:25165
name: mannosamine phosphate
synonym: "mannosamine phosphates" RELATED [ChEBI:]
synonym: "mannosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:62170
name: N-acyl-D-mannosamine phosphate
def: "Any mannosamine phosphate having D-configuration and carrying an N-acyl substituent." []
synonym: "N-acyl-D-mannosamine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25165

[Term]
id: CHEBI:62169
name: N-acyl-D-mannosamine 6-phosphate
def: "An N-acyl-D-mannosamine phosphate having the phosphate group placed at the 6-position." []
synonym: "N-acyl-D-mannosamine 6-phosphates" RELATED [ChEBI:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:62170

[Term]
id: CHEBI:62168
name: N-acetyl-D-mannosamine 6-phosphate
def: "An N-acyl-D-mannosamine 6-phosphate having the N-acyl specified as acetyl." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-ZTVVOAFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62169

[Term]
id: CHEBI:62165
name: N-acetyl-alpha-D-mannosamine 6-phosphate
def: "An N-acetyl-D-mannosamine 6-phosphate having alpha-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62168

[Term]
id: CHEBI:16173
name: aldehydo-N-acyl-D-mannosamine 6-phosphate
alt_id: CHEBI:12584
alt_id: CHEBI:12480
alt_id: CHEBI:21642
alt_id: CHEBI:7230
synonym: "N-acyl-D-mannosamine 6-phosphates" RELATED [ChEBI:]
synonym: "N-Acyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57666
is_a: CHEBI:62170

[Term]
id: CHEBI:28273
name: aldehydo-N-acetyl-D-mannosamine 6-phosphate
alt_id: CHEBI:21539
alt_id: CHEBI:7142
def: "An aldehydo-N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylmannosamine 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDSLHWJDSQGPEE-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58557
is_a: CHEBI:16173

[Term]
id: CHEBI:27788
name: N-glycoloyl-D-mannosamine 6-phosphate
alt_id: CHEBI:7289
alt_id: CHEBI:21723
def: "An aldehydo-N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO10P." []
synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:]
synonym: "N-Glycolyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H16NO10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKPOEZPMXKUZBS-YLRIPHBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16173

[Term]
id: CHEBI:52079
name: N-acetyl-D-hexosamine 1-phosphate
def: "A hexosamine phosphate having the phospho group at the 1-position." []
synonym: "2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-1-O-phosphonohexopyranose" RELATED [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24584
relationship: is_conjugate_acid_of CHEBI:58881

[Term]
id: CHEBI:21662
name: N-acylneuraminic acid phosphate
synonym: "N-acylneuraminate phosphate" RELATED [ChEBI:]
synonym: "N-acylneuraminic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:22529

[Term]
id: CHEBI:15840
name: N-acylneuraminic acid 9-phosphate
alt_id: CHEBI:21661
alt_id: CHEBI:12486
alt_id: CHEBI:7241
alt_id: CHEBI:12585
def: "An N-acylneuraminic acid phosphate having the phosphate group at the 9-position." []
synonym: "N-acylneuraminic acid 9-phosphate" EXACT [ChEBI:]
synonym: "N-acylneuraminic acid 9-phosphates" RELATED [ChEBI:]
synonym: "N-Acylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H17NO12PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57537
is_a: CHEBI:21662

[Term]
id: CHEBI:31748
name: kanosamine 6-phosphate
is_a: CHEBI:22529

[Term]
id: CHEBI:35131
name: aldose phosphate
synonym: "aldose phosphates" RELATED [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:21037
name: aldohexose phosphate
synonym: "aldohexose phosphate" EXACT [ChEBI:]
synonym: "aldohexose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35131
is_a: CHEBI:47878

[Term]
id: CHEBI:20902
name: allose phosphate
synonym: "allose phosphate" EXACT [ChEBI:]
synonym: "allose phosphates" RELATED [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:17942
name: D-allose 6-phosphate
alt_id: CHEBI:4094
alt_id: CHEBI:20901
alt_id: CHEBI:12907
def: "An allose phosphate consisting of D-allose having a monophosphate group at the 6-position." []
synonym: "D-allose 6-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Allose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58328
is_a: CHEBI:20902

[Term]
id: CHEBI:20960
name: galactose phosphate
synonym: "galactose phosphate" EXACT [ChEBI:]
synonym: "galactose phosphates" RELATED [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:37480
name: D-galactopyranose 1-phosphate
alt_id: CHEBI:59011
alt_id: CHEBI:20957
alt_id: CHEBI:4140
def: "A D-galactose phosphate of unspscified anomeric configuration having the phosphate group at the 1-position." []
synonym: "1-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galactose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20960

[Term]
id: CHEBI:17973
name: alpha-D-galactose 1-phosphate
alt_id: CHEBI:22374
alt_id: CHEBI:12306
alt_id: CHEBI:10232
alt_id: CHEBI:12305
def: "A D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre." []
synonym: "Galactose-1-phosphate" RELATED [ChemIDplus:]
synonym: "alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactopyranosyl phosphate" RELATED [HMDB:]
synonym: "1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Galactopyranose, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "alpha-D-Galactosyl phosphate" RELATED [HMDB:]
synonym: "alpha-D-Gal-1-P" RELATED [ChEBI:]
synonym: "alpha-D-Galactose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Galactopyranose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58336
is_a: CHEBI:37480
is_a: CHEBI:16326

[Term]
id: CHEBI:12937
name: D-galactose 6-phosphate
synonym: "D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:20960

[Term]
id: CHEBI:17733
name: aldehydo-D-galactose 6-phosphate
alt_id: CHEBI:12231
alt_id: CHEBI:20752
alt_id: CHEBI:20958
def: "A D-galactose 6-phosphate that has formula C6H13O9P." []
synonym: "aldehydo-D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-galactose" RELATED [IUPAC:]
synonym: "D-galactose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "galactose-6-phosphate" RELATED [ChemIDplus:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-KCDKBNATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12937
relationship: is_conjugate_acid_of CHEBI:58255

[Term]
id: CHEBI:4141
name: D-galactopyranose 6-phosphate
def: "A D-galactose 6-phosphate that has formula C6H13O9P." []
synonym: "D-Galactose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "6-O-phosphono-D-galactopyranose" RELATED [IUPAC:]
synonym: "D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Phospho-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12937
is_a: CHEBI:61667

[Term]
id: CHEBI:41076
name: beta-D-galactose 6-phosphate
def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "beta-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "BETA-GALACTOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4141

[Term]
id: CHEBI:47944
name: alpha-D-galactose 6-phosphate
def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4141

[Term]
id: CHEBI:53025
name: L-galactose 1-phosphate
def: "A galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position." []
synonym: "1-O-phosphono-L-galactopyranose" RELATED [IUPAC:]
synonym: "L-galactopyranose-1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20960
relationship: is_conjugate_acid_of CHEBI:58908

[Term]
id: CHEBI:53072
name: beta-L-galactose 1-phosphate
def: "A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre." []
synonym: "L-Galactose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53025

[Term]
id: CHEBI:60465
name: alpha-L-galactose 1-phosphate
def: "A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre." []
synonym: "alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53025
relationship: is_conjugate_acid_of CHEBI:60389

[Term]
id: CHEBI:21008
name: glucose phosphate
synonym: "glucose phosphates" RELATED [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:21005
name: D-glucose bisphosphate
synonym: "D-glucose bisphosphates" RELATED [ChEBI:]
synonym: "D-glucose bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:21008

[Term]
id: CHEBI:17680
name: D-glucose 1,6-bisphosphate
alt_id: CHEBI:12966
alt_id: CHEBI:21000
alt_id: CHEBI:4168
def: "A D-glucose bisphosphate that has formula C6H14O12P2." []
synonym: "D-glucose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-di-O-phosphono-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucose 1,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJHWKVNJCGZAFV-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58232
is_a: CHEBI:21005

[Term]
id: CHEBI:18148
name: alpha-D-glucose 1,6-bisphosphate
alt_id: CHEBI:22387
alt_id: CHEBI:42761
alt_id: CHEBI:12319
alt_id: CHEBI:10243
def: "A D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates." []
synonym: "alpha-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58392
is_a: CHEBI:17680

[Term]
id: CHEBI:21006
name: D-glucose monophosphate
synonym: "D-glucose monophosphate" EXACT [ChEBI:]
synonym: "D-glucose monophosphates" RELATED [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21008

[Term]
id: CHEBI:16077
name: D-glucopyranose 1-phosphate
alt_id: CHEBI:4169
alt_id: CHEBI:12967
alt_id: CHEBI:21001
def: "A D-glucose monophosphate having the phosphate group placed at the 1-position." []
synonym: "1-O-phosphono-D-glucopyranose" RELATED [ChEBI:]
synonym: "D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Cori ester" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57629
is_a: CHEBI:21006

[Term]
id: CHEBI:29042
name: alpha-D-glucose 1-phosphate
alt_id: CHEBI:12970
alt_id: CHEBI:12320
alt_id: CHEBI:10246
alt_id: CHEBI:42623
alt_id: CHEBI:21004
def: "A D-glucopyranose 1-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-D-Glucose-1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "ALPHA-D-GLUCOSE-1-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16077
relationship: is_conjugate_acid_of CHEBI:58601

[Term]
id: CHEBI:16218
name: beta-D-glucose 1-phosphate
alt_id: CHEBI:10398
alt_id: CHEBI:28149
alt_id: CHEBI:26049
alt_id: CHEBI:12374
alt_id: CHEBI:22796
alt_id: CHEBI:8142
def: "The beta-anomer of D-glucose 1-phosphate." []
synonym: "beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phospho-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phospho-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57684
is_a: CHEBI:16077

[Term]
id: CHEBI:14314
name: D-glucose 6-phosphate
synonym: "D-glucose 6-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17348
is_a: CHEBI:21006

[Term]
id: CHEBI:4170
name: D-glucopyranose 6-phosphate
def: "A D-glucose 6-phosphate that has formula C6H13O9P." []
synonym: "Robison ester" RELATED [KEGG COMPOUND:]
synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-glucopyranose" RELATED [IUPAC:]
synonym: "D-Glucose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14314
relationship: is_conjugate_acid_of CHEBI:61548
is_a: CHEBI:61667

[Term]
id: CHEBI:17719
name: beta-D-glucose 6-phosphate
alt_id: CHEBI:41041
alt_id: CHEBI:22797
alt_id: CHEBI:12375
alt_id: CHEBI:10399
def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [PDBeChem:]
synonym: "BETA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "beta-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58247
is_a: CHEBI:4170

[Term]
id: CHEBI:17665
name: alpha-D-glucose 6-phosphate
alt_id: CHEBI:22389
alt_id: CHEBI:10245
alt_id: CHEBI:12321
alt_id: CHEBI:42748
def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58225
is_a: CHEBI:4170

[Term]
id: CHEBI:2807
name: arbutin 6-phosphate
def: "A beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position." []
synonym: "Arbutin-6P" RELATED [KEGG COMPOUND:]
synonym: "Arbutin 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxyphenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBHYCDOVYMVLEN-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:60929

[Term]
id: CHEBI:15954
name: aldehydo-D-glucose 6-phosphate
alt_id: CHEBI:12968
alt_id: CHEBI:42666
alt_id: CHEBI:21002
def: "The open-chain form of D-glucose 6-phosphate." []
synonym: "aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14314
relationship: is_conjugate_acid_of CHEBI:57584

[Term]
id: CHEBI:50416
name: D-glucose 3-phosphate
synonym: "D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21006

[Term]
id: CHEBI:22388
name: D-glucopyranose 3-phosphate
def: "A D-glucose 3-phosphate that has formula C6H13O9P." []
synonym: "D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-phosphono-D-glucopyranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZWRCHGIQIXEPB-RSVSWTKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50416

[Term]
id: CHEBI:27818
name: alpha-D-glucose 3-phosphate
alt_id: CHEBI:10244
def: "A D-glucopyranose 3-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Glucose 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZWRCHGIQIXEPB-TVIMKVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22388

[Term]
id: CHEBI:50417
name: aldehydo-D-glucose 3-phosphate
def: "A D-glucose 3-phosphate that has formula C6H13O9P." []
synonym: "aldehydo-D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3R)-2,3,4-trihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]butyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYHNZXHNEJUCJR-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50416

[Term]
id: CHEBI:21060
name: mannose phosphate
synonym: "mannose phosphates" RELATED [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:35374
name: D-mannose 1-phosphate
alt_id: CHEBI:4210
alt_id: CHEBI:21058
def: "A mannose phosphate that has formula C6H13O9P." []
synonym: "Mannose 1-phosphate" RELATED [ChemIDplus:]
synonym: "D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannose 1-phosphates" RELATED [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21060

[Term]
id: CHEBI:18205
name: alpha-D-mannose 1-phosphate
alt_id: CHEBI:22404
alt_id: CHEBI:12327
alt_id: CHEBI:43854
alt_id: CHEBI:10261
def: "A D-mannose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannose 1-phosphate" EXACT [ChEBI:]
synonym: "alpha-D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35374
relationship: is_conjugate_acid_of CHEBI:58409
is_a: CHEBI:16326

[Term]
id: CHEBI:17369
name: D-mannose 6-phosphate
alt_id: CHEBI:4211
alt_id: CHEBI:13000
synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:]
synonym: "Mannose 6-phosphate" RELATED [ChemIDplus:]
synonym: "D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Mannose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:21060

[Term]
id: CHEBI:48042
name: aldehydo-D-mannose 6-phosphate
def: "A D-mannose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:]
synonym: "aldehydo-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17369

[Term]
id: CHEBI:48066
name: D-mannopyranose 6-phosphate
def: "The pyranose form of D-mannose 6-phosphate." []
synonym: "D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17369
relationship: is_conjugate_acid_of CHEBI:58735
is_a: CHEBI:61667

[Term]
id: CHEBI:43896
name: alpha-D-mannose 6-phosphate
alt_id: CHEBI:12328
alt_id: CHEBI:43894
def: "The alpha-anomer of D-mannose 6-phosphate." []
synonym: "alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-D-MANNOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48066
relationship: is_conjugate_acid_of CHEBI:60332

[Term]
id: CHEBI:49728
name: beta-D-mannose 6-phosphate
alt_id: CHEBI:48067
alt_id: CHEBI:49724
def: "A D-mannopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "beta-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48066

[Term]
id: CHEBI:616988
name: mannose 6-phosphate
is_a: CHEBI:48066

[Term]
id: CHEBI:29051
name: D-mannosyl undecaprenyl phosphate
alt_id: CHEBI:13001
alt_id: CHEBI:21061
def: "A mannose phosphate that has formula C61H101O9P." []
synonym: "1-O-{hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yloxy]phosphoryl}-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H101O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-HYSPDNIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
is_a: CHEBI:21060
relationship: is_conjugate_acid_of CHEBI:58602

[Term]
id: CHEBI:4209
name: D-mannose 1,6-bisphosphate
is_a: CHEBI:21060

[Term]
id: CHEBI:59413
name: beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate
def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis." []
synonym: "1-O-{hydroxy[(4,8,12,16,20-pentamethylheptacosyl)oxy]phosphoryl}-beta-D-mannopyranose" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl 4,8,12,16,20-pentamethylheptacosyl hydrogen phosphate" RELATED [ChEBI:]
synonym: "C38H77O9P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWDAWKXFHWFXEQ-WNTWSFONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24397
is_a: CHEBI:21060

[Term]
id: CHEBI:59631
name: beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate
def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis." []
synonym: "Mannosyl phosphoisoprenoid (C32)" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mannosyl C32-phosphoisoprenoid" RELATED [ChEBI:]
synonym: "C46H93O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWJJRAIVSKOEBE-LMWBFKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24397
is_a: CHEBI:21060

[Term]
id: CHEBI:61760
name: D-mannosyl ditrans,polycis-undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl." []
synonym: "D-mannosyl ditrans,octacis-undecaprenyl phosphate" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H101O9P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-WFOXJJRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
is_a: CHEBI:21060
relationship: is_conjugate_acid_of CHEBI:61761

[Term]
id: CHEBI:61808
name: beta-D-mannosyl phosphomycoketide
def: "A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1" []
synonym: "1-O-(hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,8S,12S,16S,20S-pentamethylheptacosanyl)-beta-D-mannosyl phosphate" RELATED [LIPID MAPS:]
synonym: "Mannosyl-1beta-phosphomycoketide C32" RELATED [LIPID MAPS:]
synonym: "MPM C32" RELATED [LIPID MAPS:]
synonym: "C38H77O9P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWDAWKXFHWFXEQ-RIEBCBCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21060

[Term]
id: CHEBI:23627
name: deoxyaldohexose phosphate
synonym: "deoxyaldohexose phosphates" RELATED [ChEBI:]
synonym: "deoxyaldohexose phosphate" EXACT [ChEBI:]
is_a: CHEBI:21037
is_a: CHEBI:23639

[Term]
id: CHEBI:16043
name: 2-deoxy-D-glucose 6-phosphate
alt_id: CHEBI:11570
alt_id: CHEBI:1079
alt_id: CHEBI:19554
def: "A deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position." []
synonym: "2-deoxy-D-arabino-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-D-glucose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBPFNOMGYSRGQZ-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57615
is_a: CHEBI:23627

[Term]
id: CHEBI:28319
name: L-fucopyranose 1-phosphate
alt_id: CHEBI:21294
alt_id: CHEBI:6218
alt_id: CHEBI:12212
def: "A deoxyaldohexose phosphate that has formula C6H13O8P." []
synonym: "6-deoxy-1-O-phosphono-L-galactopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-L-galactose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "L-Fucose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23627

[Term]
id: CHEBI:12387
name: beta-L-fucose 1-phosphate
def: "The beta-anomer of L-fucose 1-phosphate." []
synonym: "6-deoxy-beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucopyranosyl phosphate" RELATED [ChemIDplus:]
synonym: "Fucose 1-phosphate" RELATED [ChemIDplus:]
synonym: "6-deoxy-1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:]
synonym: "C6H13O8P" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28319
relationship: is_conjugate_acid_of CHEBI:57268

[Term]
id: CHEBI:6220
name: alpha-L-fucose 1-phosphate
def: "A L-fucopyranose 1-phosphate that has formula C6H13O8P." []
synonym: "6-deoxy-1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Fuculose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28319

[Term]
id: CHEBI:24588
name: hexose 1-phosphate
synonym: "hexose 1-phosphates" RELATED [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:16326
name: alpha-D-hexose 1-phosphate
alt_id: CHEBI:22398
alt_id: CHEBI:10255
alt_id: CHEBI:12326
def: "A hexose 1-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-hexose 1-phosphates" RELATED [ChEBI:]
synonym: "alpha-D-Hexose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1O[C@H](OP(O)(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2?,3?,4?,5?,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-SQHQMROCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57734
is_a: CHEBI:24588

[Term]
id: CHEBI:25900
name: aldopentose phosphate
synonym: "aldopentose phosphate" EXACT [ChEBI:]
synonym: "aldopentose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:22600
name: arabinose phosphate
synonym: "arabinose phosphate" EXACT [ChEBI:]
synonym: "arabinose phosphates" RELATED [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:16241
name: D-arabinose 5-phosphate
alt_id: CHEBI:4104
alt_id: CHEBI:12916
alt_id: CHEBI:20915
def: "The 5-phospho derivative of D-arabinose." []
synonym: "D-A-5-P" RELATED [ChemIDplus:]
synonym: "5-O-phosphono-D-arabinose" RELATED [IUPAC:]
synonym: "D-arabinose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Arabinose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57693
is_a: CHEBI:22600

[Term]
id: CHEBI:40438
name: beta-D-arabinofuranose 5-phosphate
is_a: CHEBI:16241

[Term]
id: CHEBI:35423
name: L-arabinose 1-phosphate
alt_id: CHEBI:21233
alt_id: CHEBI:6183
def: "An arabinose phosphate that has formula C5H11O8P." []
synonym: "L-arabinose 1-phosphates" RELATED [ChEBI:]
synonym: "L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22600

[Term]
id: CHEBI:28226
name: alpha-L-arabinose 1-phosphate
alt_id: CHEBI:22420
alt_id: CHEBI:10289
def: "A L-arabinose 1-phosphate that has formula C5H11O8P." []
synonym: "1-O-phosphono-alpha-L-arabinopyranose" RELATED [IUPAC:]
synonym: "alpha-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35423

[Term]
id: CHEBI:15807
name: beta-L-arabinose 1-phosphate
alt_id: CHEBI:22817
alt_id: CHEBI:12386
alt_id: CHEBI:10421
def: "The beta-anomer of L-arabinose 1-phosphate." []
synonym: "1-O-phosphono-beta-L-arabinopyranose" RELATED [IUPAC:]
synonym: "beta-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57521
is_a: CHEBI:35423

[Term]
id: CHEBI:45953
name: 1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine
is_a: CHEBI:22600
is_a: CHEBI:26441
is_a: CHEBI:38315

[Term]
id: CHEBI:46007
name: (2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine
is_a: CHEBI:46733
is_a: CHEBI:22601
is_a: CHEBI:26441
is_a: CHEBI:22600

[Term]
id: CHEBI:45967
name: (2-O,3-ethane-1,2-diyl-5-O-phosphonoarabinofuranosyl)thymine
is_a: CHEBI:22601
is_a: CHEBI:46733
is_a: CHEBI:22600
is_a: CHEBI:26441

[Term]
id: CHEBI:47299
name: 4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one
is_a: CHEBI:22600
is_a: CHEBI:26441
is_a: CHEBI:38315

[Term]
id: CHEBI:46271
name: 1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil
is_a: CHEBI:22600
is_a: CHEBI:38315
is_a: CHEBI:26441

[Term]
id: CHEBI:23634
name: deoxyaldopentose phosphate
synonym: "deoxypentose phosphate" RELATED [ChEBI:]
synonym: "deoxyaldopentose phosphates" RELATED [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:19569
name: 2-deoxyribose phosphate
alt_id: CHEBI:60749
def: "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose." []
synonym: "2-deoxyribose phosphates" RELATED [ChEBI:]
synonym: "deoxyribose phosphate" RELATED [ChEBI:]
synonym: "2-deoxyribose phosphate" EXACT [SUBMITTER:]
is_a: CHEBI:23634

[Term]
id: CHEBI:19564
name: 2-deoxyribose 1-phosphate
synonym: "2-deoxy-ribose 1-phosphates" RELATED [ChEBI:]
is_a: CHEBI:19569

[Term]
id: CHEBI:28542
name: 2-deoxy-D-ribofuranose 1-phosphate
alt_id: CHEBI:1081
alt_id: CHEBI:19558
def: "A 2-deoxyribose 1-phosphate that has formula C5H11O7P." []
synonym: "2-deoxy-1-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-1-O-phosphono-D-ribofuranose" RELATED [ChEBI:]
synonym: "2-Deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58576
is_a: CHEBI:19564

[Term]
id: CHEBI:11563
name: 2-deoxy-alpha-D-ribose 1-phosphate
def: "The alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate." []
synonym: "2-deoxy-1-O-phosphono-alpha-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28542
relationship: is_conjugate_acid_of CHEBI:57259

[Term]
id: CHEBI:48460
name: 2-deoxy-beta-D-ribose 1-phosphate
def: "A 2-deoxy-D-ribofuranose 1-phosphate that has formula C5H11O7P." []
synonym: "2-deoxy-beta-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-1-O-phosphono-beta-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28542

[Term]
id: CHEBI:19565
name: 2-deoxyribose 5-phosphate
synonym: "2-deoxy-ribose 5-phosphates" RELATED [ChEBI:]
is_a: CHEBI:19569

[Term]
id: CHEBI:16132
name: 2-deoxy-D-ribose 5-phosphate
alt_id: CHEBI:11566
alt_id: CHEBI:42055
alt_id: CHEBI:19559
alt_id: CHEBI:1082
def: "The 2-deoxy-5-O-phosphono derivative of D-ribose." []
synonym: "2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-5-O-phosphono-D-erythro-pentose" RELATED [IUPAC:]
synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [ChEBI:]
synonym: "2-Deoxy-D-ribose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALQNUOMIEBHXQG-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57651
is_a: CHEBI:19565

[Term]
id: CHEBI:55513
name: 2-deoxy-D-ribofuranose 5-phosphate
def: "The furanose form of 2-deoxy-D-ribose 5-phosphate." []
synonym: "2-deoxy-5-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-D-erythro-pentofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKZFLSZAWCYPOC-PYHARJCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16132
relationship: is_conjugate_acid_of CHEBI:62877

[Term]
id: CHEBI:40923
name: 2-deoxy-beta-D-ribofuranose 5-phosphate
alt_id: CHEBI:40921
alt_id: CHEBI:40516
is_a: CHEBI:55513

[Term]
id: CHEBI:44551
name: 2-deoxy-alpha-D-ribofuranose 5-phosphate
is_a: CHEBI:55513

[Term]
id: CHEBI:19568
name: 2-deoxyribose bisphosphate
synonym: "2-deoxyribose bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:19569

[Term]
id: CHEBI:28767
name: 2-deoxy-D-ribose 1,5-bisphosphate
alt_id: CHEBI:19557
alt_id: CHEBI:1080
def: "A 2-deoxyribose bisphosphate that has formula C5H12O10P2." []
synonym: "2-deoxy-1,5-di-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:]
synonym: "2-deoxy-D-erythro-pentofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-D-ribose 1,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBXLSZYXQQKEER-PYHARJCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19568

[Term]
id: CHEBI:45760
name: 3-(5-phospho-2-deoxy-beta-D-ribofuranosyl)-2-oxo-1,3-diazaphenothiazine
is_a: CHEBI:46980
is_a: CHEBI:21731
is_a: CHEBI:19569

[Term]
id: CHEBI:44509
name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole
is_a: CHEBI:21731
is_a: CHEBI:19569
is_a: CHEBI:26455
is_a: CHEBI:35716

[Term]
id: CHEBI:41991
name: 1-(2-deoxy-5-O-phosphonoribofuranosyl)-2,4-difluoro-5-methylbenzene
is_a: CHEBI:20857
is_a: CHEBI:19569
is_a: CHEBI:35496

[Term]
id: CHEBI:43869
name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole
is_a: CHEBI:47919
is_a: CHEBI:19569

[Term]
id: CHEBI:42051
name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine
is_a: CHEBI:47810
is_a: CHEBI:19569

[Term]
id: CHEBI:40052
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one
is_a: CHEBI:19569
is_a: CHEBI:48036

[Term]
id: CHEBI:46493
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine
is_a: CHEBI:19569
is_a: CHEBI:47975
is_a: CHEBI:21731

[Term]
id: CHEBI:40112
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one
is_a: CHEBI:19569
is_a: CHEBI:48036

[Term]
id: CHEBI:40100
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol
is_a: CHEBI:19569
is_a: CHEBI:48036

[Term]
id: CHEBI:43766
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)pyrimido[1,2-a]purin-10(3H)-one
is_a: CHEBI:19569
is_a: CHEBI:21731
is_a: CHEBI:47976

[Term]
id: CHEBI:42856
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one
is_a: CHEBI:39202
is_a: CHEBI:19569
is_a: CHEBI:21731

[Term]
id: CHEBI:42184
name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
is_a: CHEBI:19569
is_a: CHEBI:39202
is_a: CHEBI:21731

[Term]
id: CHEBI:19260
name: 2'-deoxyribonucleotide
synonym: "2'-deoxyribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:47018
is_a: CHEBI:19569

[Term]
id: CHEBI:26390
name: purine 2'-deoxyribonucleotide
synonym: "purine 2'-deoxyribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26395
is_a: CHEBI:19260

[Term]
id: CHEBI:36992
name: purine 2'-deoxyribonucleoside 3'-monophosphate
synonym: "purine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26388
is_a: CHEBI:19252
is_a: CHEBI:26390

[Term]
id: CHEBI:39935
name: 2'-deoxy-3'-guanylic acid
is_a: CHEBI:36992
is_a: CHEBI:23625

[Term]
id: CHEBI:580387
name: 2'-deoxyadenosine 3'-monophosphate
alt_id: CHEBI:39500
def: "A 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position." []
synonym: "2'-Deoxy-3'-AMP" RELATED [ChemIDplus:]
synonym: "2'-deoxy-3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-3'-adenosine monophosphate" RELATED [ChemIDplus:]
synonym: "C10H14N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEUPTUCWIHOIMK-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19239
is_a: CHEBI:36992

[Term]
id: CHEBI:55553
name: 2'-deoxyguanosine 3'-monophosphate
def: "A deoxyguanosine phosphate having a monophosphate group located at the 3'-position." []
synonym: "2'-Deoxyguanosine 3'-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "2'-Deoxyguanosine 3'-phosphate" RELATED [ChemIDplus:]
synonym: "C10H14N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQMSZHORHNORLP-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36992
is_a: CHEBI:23625

[Term]
id: CHEBI:36993
name: purine 2'-deoxyribonucleoside 5'-monophosphate
synonym: "purine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26388
is_a: CHEBI:18241
is_a: CHEBI:26390

[Term]
id: CHEBI:17713
name: dAMP
alt_id: CHEBI:19236
alt_id: CHEBI:14068
alt_id: CHEBI:10490
alt_id: CHEBI:41815
alt_id: CHEBI:41864
def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H14N5O6P." []
synonym: "2'-deoxyadenosine monophosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxy-AMP" RELATED [ChemIDplus:]
synonym: "deoxy-5'-adenylic acid" RELATED [ChemIDplus:]
synonym: "deoxyadenosine 5'-phosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-dAMP" RELATED [ChemIDplus:]
synonym: "deoxyadenosine 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5'-adenosine monophosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenylic acid" RELATED [ChemIDplus:]
synonym: "deoxy-AMP" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenosine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "Deoxyadenosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "dAMP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxyadenylic acid" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H14N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993
relationship: is_conjugate_acid_of CHEBI:58245
is_a: CHEBI:19237

[Term]
id: CHEBI:50323
name: dAMP residue
synonym: "2'-deoxy-5'-adenylic acid residue" RELATED [ChEBI:]
synonym: "-dA-" RELATED [CBN:]
synonym: "C10H12N5O5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53099
name: dAMP 5'-end residue
def: "The 5'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53113
name: dAMP 3'-end residue
def: "The 3'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H13N5O5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:16192
name: dGMP
alt_id: CHEBI:41902
alt_id: CHEBI:19246
alt_id: CHEBI:47449
alt_id: CHEBI:41939
alt_id: CHEBI:14074
alt_id: CHEBI:10496
def: "A deoxyguanosine phosphate that has formula C10H14N5O7P." []
synonym: "2'-deoxy-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyguanosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "2'-Deoxyguanosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxyguanylic acid" RELATED [KEGG COMPOUND:]
synonym: "dGMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993
relationship: is_conjugate_acid_of CHEBI:57673
is_a: CHEBI:23625

[Term]
id: CHEBI:50322
name: dGMP residue
synonym: "-dG-" RELATED [CBN:]
synonym: "2'-deoxy-5'-guanylic acid residue" RELATED [ChEBI:]
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
is_a: CHEBI:60801

[Term]
id: CHEBI:53117
name: dGMP 3'-end residue
def: "The 3'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
is_a: CHEBI:60801

[Term]
id: CHEBI:53101
name: dGMP 5'-end residue
def: "The 5'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
is_a: CHEBI:60801

[Term]
id: CHEBI:28806
name: 2'-deoxy-5'-inosinic acid
alt_id: CHEBI:837
alt_id: CHEBI:19250
alt_id: CHEBI:41998
alt_id: CHEBI:44500
def: "A deoxyinosine phosphate that has formula C10H15N4O7P." []
synonym: "2'-Deoxyinosine 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyinosine monophosphate" RELATED [ChemIDplus:]
synonym: "[(2R,3S,4R,5R)-3-hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "Hypoxanthine deoxyriboside" RELATED [ChemIDplus:]
synonym: "dIMP" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N4O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993
relationship: is_conjugate_acid_of CHEBI:61194
is_a: CHEBI:23630

[Term]
id: CHEBI:45049
name: 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol
is_a: CHEBI:36993

[Term]
id: CHEBI:41304
name: 6-O-benzyl-2'-deoxyguanosine 5'-monophosphate
def: "A purine 2'-deoxyribonucleoside 5'-monophosphate having 6-O-benzylguanine as the nucleobase." []
synonym: "6-(benzyloxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine" RELATED [PDBeChem:]
synonym: "{(2R,3S,5R)-5-[2-amino-6-(benzyloxy)-9H-purin-9-yl]-3-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-benzyldeoxyguanylic acid" RELATED [ChEBI:]
synonym: "C17H20N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/t11-,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWBOXDSUUMFHFW-YNEHKIRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993

[Term]
id: CHEBI:41935
name: 2',3'-dideoxyguanylic acid
is_a: CHEBI:23625
is_a: CHEBI:36993

[Term]
id: CHEBI:39730
name: 2',3'-dideoxyadenosine 5'-monophosphate
is_a: CHEBI:36993
is_a: CHEBI:23612

[Term]
id: CHEBI:41945
name: 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine
def: "A purine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H14N5O7P." []
synonym: "L-2'-deoxy-5'-guanylic acid" RELATED [ChEBI:]
synonym: "2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N5O7P" RELATED FORMULA [PDBeChem:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTFMZDNNPPEQNG-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993

[Term]
id: CHEBI:41982
name: 9-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-6-(phosphonooxy)-9H-purine
is_a: CHEBI:36993

[Term]
id: CHEBI:42284
name: 2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate)
is_a: CHEBI:36993
is_a: CHEBI:48136

[Term]
id: CHEBI:63211
name: 2-hydroxy-dAMP
def: "A purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine." []
synonym: "2'-deoxy-2-hydroxyadenosine 5'-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "2-OH-dAMP" RELATED [ChEBI:]
synonym: "2'-deoxyisoguanosine monophosphate" RELATED [ChEBI:]
synonym: "2-HO-dAMP" RELATED [ChEBI:]
synonym: "2'-deoxy-2-oxo-3-hydroadenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEQDRKVFKBSPSW-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993
relationship: is_conjugate_acid_of CHEBI:63212

[Term]
id: CHEBI:63223
name: 8-oxo-dGMP
def: "A purine 2'-deoxyribonucleoside 5'-monophosphate having 8-oxo-7,8-dihydroguanine as the nucleobase." []
synonym: "2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-OH-Dgmp" RELATED [ChemIDplus:]
synonym: "2'-deoxy-7,8-dihydro-8-oxo-5'-guanylic acid" RELATED [ChEBI:]
synonym: "8-oxo-2'-deoxyguanosine-5'-monophosphate" RELATED [ChEBI:]
synonym: "2'-deoxy-7,8-dihydro-8-oxoguanosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "8-hydroxydeoxyguanosine 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQIVLFLYHYFRKU-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36993
relationship: is_conjugate_acid_of CHEBI:63224

[Term]
id: CHEBI:37036
name: purine 2'-deoxyribonucleoside 5'-diphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26387
is_a: CHEBI:26390
is_a: CHEBI:16350

[Term]
id: CHEBI:16174
name: dADP
alt_id: CHEBI:14067
alt_id: CHEBI:41890
alt_id: CHEBI:10489
alt_id: CHEBI:19235
def: "A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase." []
synonym: "2'-deoxyadenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-DEOXYADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "dADP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-deoxyadenosine 5'-diphosphate" RELATED [ChEBI:]
synonym: "deoxyadenosine diphosphate" RELATED [ChEBI:]
synonym: "C10H15N5O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAEAPNUQQAICNR-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37036
relationship: is_conjugate_acid_of CHEBI:57667
is_a: CHEBI:19237

[Term]
id: CHEBI:28862
name: dGDP
alt_id: CHEBI:19245
alt_id: CHEBI:10495
def: "A purine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." []
synonym: "2'-deoxyguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxyguanosine diphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:]
synonym: "dGDP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIKGWCTVFSRMJU-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37036
relationship: is_conjugate_acid_of CHEBI:58595
is_a: CHEBI:23625

[Term]
id: CHEBI:28823
name: 2'-deoxyinosine-5'-diphosphate
alt_id: CHEBI:10498
alt_id: CHEBI:19249
def: "A deoxyinosine phosphate compound having a diphosphate group at the 5'-position." []
synonym: "2'-deoxyinosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dIDP" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine-5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C10H14N4O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37036
relationship: is_conjugate_acid_of CHEBI:62286
is_a: CHEBI:23630

[Term]
id: CHEBI:40508
name: 2',3'-dideoxyadenosine 5'-diphosphate
is_a: CHEBI:23612
is_a: CHEBI:37036

[Term]
id: CHEBI:37042
name: purine 2'-deoxyribonucleoside 5'-triphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26389
is_a: CHEBI:26390
is_a: CHEBI:16381

[Term]
id: CHEBI:16284
name: dATP
alt_id: CHEBI:19238
alt_id: CHEBI:14069
alt_id: CHEBI:42290
alt_id: CHEBI:10491
def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase." []
synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxyadenosine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "dATP" EXACT [KEGG COMPOUND:]
synonym: "C10H16N5O12P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37042
relationship: is_conjugate_acid_of CHEBI:61404
is_a: CHEBI:19237

[Term]
id: CHEBI:16497
name: dGTP
alt_id: CHEBI:19247
alt_id: CHEBI:10497
alt_id: CHEBI:14076
def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase." []
synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "dGTP" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanosine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAAZLUGHYHWQIW-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37042
relationship: is_conjugate_acid_of CHEBI:57794
is_a: CHEBI:23625

[Term]
id: CHEBI:28807
name: dITP
alt_id: CHEBI:10499
alt_id: CHEBI:19251
def: "A deoxyinosine phosphate compound having a triphosphate group at the 5'-position." []
synonym: "deoxyinosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyinosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxyinosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine-5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N4O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37042
relationship: is_conjugate_acid_of CHEBI:61382
is_a: CHEBI:23630

[Term]
id: CHEBI:63208
name: 2-hydroxy-dATP
def: "A purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine." []
synonym: "d(isoGTP)" RELATED [ChEBI:]
synonym: "2-OH-dATP" RELATED [ChEBI:]
synonym: "2'-deoxyisoguanosine triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxy-2-hydroxyadenosine triphosphate" RELATED [ChEBI:]
synonym: "2-HO-dATP" RELATED [ChEBI:]
synonym: "2'-deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)" RELATED [IUPAC:]
synonym: "2'-deoxy-2-oxo-3-hydroadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOACBPRDWRDEHJ-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37042
relationship: is_conjugate_acid_of CHEBI:63209

[Term]
id: CHEBI:63220
name: 8-oxo-dGTP
def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase." []
synonym: "2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-oxo-7,8-dihydro-2'-dGTP" RELATED [MetaCyc:]
synonym: "8-oxodeoxyguanosine triphosphate" RELATED [ChemIDplus:]
synonym: "8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "C10H16N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUZOGVVQWCXXDP-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37042
relationship: is_conjugate_acid_of CHEBI:63222

[Term]
id: CHEBI:37065
name: purine 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37064
is_a: CHEBI:26390
is_a: CHEBI:37073

[Term]
id: CHEBI:61297
name: adenyl deoxyribonucleotide
def: "A purine 2'-deoxyribonucleotide where the purine is adenine." []
synonym: "adenine deoxyribonucleotide" RELATED [SUBMITTER:]
is_a: CHEBI:26390
is_a: CHEBI:61293

[Term]
id: CHEBI:23612
name: deoxyadenosine phosphate
synonym: "deoxyadenosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:61297

[Term]
id: CHEBI:19239
name: 2'-deoxyadenosine phosphate
synonym: "2'-deoxyadenosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:23612

[Term]
id: CHEBI:19237
name: 2'-deoxyadenosine 5'-phosphate
synonym: "2'-deoxyadenosine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:19239

[Term]
id: CHEBI:19843
name: 3'-deoxyadenosine phosphate
synonym: "3'-deoxyadenosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:23612

[Term]
id: CHEBI:27488
name: 3'-amino-3'-deoxy-AMP
alt_id: CHEBI:19840
alt_id: CHEBI:1334
is_a: CHEBI:19843

[Term]
id: CHEBI:19842
name: 3'-deoxy-AMP
is_a: CHEBI:19843

[Term]
id: CHEBI:26436
name: pyrimidine 2'-deoxyribonucleotide
synonym: "pyrimidine 2'-deoxyribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:19260

[Term]
id: CHEBI:36994
name: pyrimidine 2'-deoxyribonucleoside 3'-monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26434
is_a: CHEBI:19252
is_a: CHEBI:26436

[Term]
id: CHEBI:46186
name: 2'-deoxy-2'-fluorouridine 3'-monophosphate
is_a: CHEBI:23641
is_a: CHEBI:36994
is_a: CHEBI:37143

[Term]
id: CHEBI:55552
name: thymidine 3'-monophosphate
alt_id: CHEBI:530609
def: "A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase." []
synonym: "3'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N2O8P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXYIANZGUOSQHY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27001
is_a: CHEBI:36994

[Term]
id: CHEBI:45842
name: 45842_TEMP_THYMIDINE-3'-PHOSPHATE
is_a: CHEBI:27001
is_a: CHEBI:36994

[Term]
id: CHEBI:46322
name: 2'-deoxyuridine 3'-monophosphate
alt_id: CHEBI:29135
alt_id: CHEBI:46318
def: "A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase." []
synonym: "3'-dUMP" RELATED [ChEBI:]
synonym: "2'-deoxyuridine 3'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-DEOXYURIDINE 3'-MONOPHOSPHATE" EXACT [PDBeChem:]
synonym: "C9H13N2O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXKGKXYIAAKOCT-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23641
is_a: CHEBI:36994

[Term]
id: CHEBI:36995
name: pyrimidine 2'-deoxyribonucleoside 5'-monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26434
is_a: CHEBI:18241
is_a: CHEBI:26436

[Term]
id: CHEBI:17622
name: dUMP
alt_id: CHEBI:10532
alt_id: CHEBI:14094
alt_id: CHEBI:19263
def: "A deoxyuridine phosphate that has formula C9H13N2O8P." []
synonym: "2'-deoxy-5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyuridine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "dUMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxyuridylic acid" RELATED [KEGG COMPOUND:]
synonym: "Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "deoxyuridylate" RELATED [ChEBI:]
synonym: "2'-deoxyuridine 5'-monophosphate" RELATED [ChEBI:]
synonym: "C9H13N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36995
relationship: is_conjugate_acid_of CHEBI:246422
is_a: CHEBI:23641

[Term]
id: CHEBI:15918
name: dCMP
alt_id: CHEBI:14070
alt_id: CHEBI:19242
alt_id: CHEBI:41875
alt_id: CHEBI:10493
alt_id: CHEBI:14071
alt_id: CHEBI:41838
alt_id: CHEBI:14115
def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase." []
synonym: "2'-deoxy-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxycytosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "Deoxycytidine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxycytidine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "dCMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidylate" RELATED [KEGG COMPOUND:]
synonym: "Deoxycytidylic acid" RELATED [KEGG COMPOUND:]
synonym: "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C9H14N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCMVOABPESMRCP-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:36995
relationship: is_conjugate_acid_of CHEBI:57566

[Term]
id: CHEBI:50321
name: dCMP residue
synonym: "-dC-" RELATED [CBN:]
synonym: "2'-deoxy-5'-cytidylic acid residue" RELATED [ChEBI:]
synonym: "C9H12N3O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53104
name: dCMP 5'-end residue
def: "The 5'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53119
name: dCMP 3'-end residue
def: "The 3'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H13N3O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:16764
name: 2'-deoxy-5-methyl-5'-cytidylic acid
alt_id: CHEBI:4403
alt_id: CHEBI:20610
alt_id: CHEBI:14110
alt_id: CHEBI:40181
alt_id: CHEBI:12145
def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase." []
synonym: "2'-deoxy-5-methyl-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxy-5-methylcytidylic acid" RELATED [ChemIDplus:]
synonym: "2'-Deoxy-5-methylcytidine 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "5-Methyldeoxycytidine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxy-5-methylcytidylate" RELATED [KEGG COMPOUND:]
synonym: "5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H16N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGDVNLHBCKWZDA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:36995
relationship: is_conjugate_acid_of CHEBI:57886

[Term]
id: CHEBI:16952
name: 5-hydroxymethyldeoxycytidylic acid
alt_id: CHEBI:20590
alt_id: CHEBI:2078
alt_id: CHEBI:12138
def: "A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position." []
synonym: "5-Hmdcyt" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "5-Hydroxymethyldeoxycytidylate" RELATED [KEGG COMPOUND:]
synonym: "C10H16N3O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTIWPBKNTZFNRI-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:36995
relationship: is_conjugate_acid_of CHEBI:57962

[Term]
id: CHEBI:2129
name: 5-fluorodeoxyuridine monophosphate
is_a: CHEBI:36995

[Term]
id: CHEBI:3747
name: clitidine 5'-phosphate
is_a: CHEBI:36995

[Term]
id: CHEBI:8676
name: pyrimidine 2'-deoxyriboside 5'-phosphate
is_a: CHEBI:36995

[Term]
id: CHEBI:46563
name: 2'-deoxyzebularine 5'-phosphate
def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C9H13N2O7P." []
synonym: "ZEBULARINE" RELATED [PDBeChem:]
synonym: "1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one" RELATED [IUPAC:]
synonym: "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13N2O7P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOQACCDGALTLCX-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36995

[Term]
id: CHEBI:15245
name: thymidine 5'-monophosphate
synonym: "thymidine 5'-phosphate" RELATED [UniProt:]
is_a: CHEBI:36995
is_a: CHEBI:27001

[Term]
id: CHEBI:17013
name: dTMP
alt_id: CHEBI:45926
alt_id: CHEBI:14092
alt_id: CHEBI:46036
alt_id: CHEBI:45759
alt_id: CHEBI:10529
alt_id: CHEBI:46013
alt_id: CHEBI:45772
alt_id: CHEBI:47711
alt_id: CHEBI:15246
def: "A thymidine 5'-monophosphate that has formula C10H15N2O8P." []
synonym: "5-methyl-dUMP" RELATED [ChemIDplus:]
synonym: "deoxyribosylthymine monophosphate" RELATED [ChemIDplus:]
synonym: "thymidine-5'-monophosphoric acid" RELATED [ChemIDplus:]
synonym: "thymidine 5'-phosphoric acid" RELATED [ChemIDplus:]
synonym: "thymidine 5'-(dihydrogen phosphate)" RELATED [CBN:]
synonym: "5'-TMP" RELATED [ChemIDplus:]
synonym: "5'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "THYMIDINE-5'-PHOSPHATE" RELATED [PDBeChem:]
synonym: "Thymidine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Thymidylate" RELATED [KEGG COMPOUND:]
synonym: "Thymidylic acid" RELATED [KEGG COMPOUND:]
synonym: "5'-Thymidylic acid" RELATED [KEGG COMPOUND:]
synonym: "Thymidine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15245
relationship: is_conjugate_acid_of CHEBI:46960

[Term]
id: CHEBI:50300
name: dTMP residue
alt_id: CHEBI:44821
alt_id: CHEBI:42220
synonym: "-dT-" RELATED [CBN:]
synonym: "[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate" RELATED [PDBeChem:]
synonym: "5'-thymidylic acid residue" RELATED [ChEBI:]
synonym: "THYMIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "5'-thymidylic acid" RELATED [PDBeChem:]
synonym: "C10H13N2O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53102
name: dTMP 5'-end residue
def: "The 5'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:53118
name: dTMP 3'-end residue
def: "The 3'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H14N2O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298

[Term]
id: CHEBI:26999
name: dTMP(2-)
def: "A thymidine 5'-monophosphate that has formula C10H13N2O8P." []
synonym: "thymidine 5'-monophosphate" RELATED [ChEBI:]
synonym: "5'-O-phosphonatothymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-phosphate" RELATED [CBN:]
synonym: "thymidine 5'-phosphate(2-)" RELATED [ChEBI:]
synonym: "dTMP" RELATED [UniProt:]
synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15245
relationship: is_conjugate_base_of CHEBI:46960

[Term]
id: CHEBI:46960
name: dTMP(-)
def: "A thymidine 5'-monophosphate that has formula C10H14N2O8P." []
synonym: "thymidine 5'-(hydrogen phosphate)" RELATED [CBN:]
synonym: "5'-O-(hydroxyphosphinato)thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-phosphate(1-)" RELATED [ChEBI:]
synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15245
relationship: is_conjugate_base_of CHEBI:17013
relationship: is_conjugate_acid_of CHEBI:26999

[Term]
id: CHEBI:46023
name: 1-[(3xi,5S)-5-C-amino-2-deoxy-5-O-phosphono-D-glycero-pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:36995

[Term]
id: CHEBI:42176
name: 2',3'-dideoxycytidine 5'-monophosphate
is_a: CHEBI:23621
is_a: CHEBI:36995

[Term]
id: CHEBI:49932
name: 2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)
alt_id: CHEBI:39778
alt_id: CHEBI:49931
is_a: CHEBI:23641
is_a: CHEBI:36995

[Term]
id: CHEBI:41929
name: 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine
is_a: CHEBI:36995

[Term]
id: CHEBI:42112
name: 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine
def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H15N2O8P." []
synonym: "1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "L-5'-thymidylic acid" RELATED [ChEBI:]
synonym: "C10H15N2O8P" RELATED FORMULA [PDBeChem:]
synonym: "Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36995

[Term]
id: CHEBI:42308
name: 2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine
is_a: CHEBI:36995
is_a: CHEBI:27577
is_a: CHEBI:23641

[Term]
id: CHEBI:43353
name: 2'-deoxy-5-methylisocytidylic acid
is_a: CHEBI:36995

[Term]
id: CHEBI:46503
name: N(4)-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)
is_a: CHEBI:36995
is_a: CHEBI:37092

[Term]
id: CHEBI:37037
name: pyrimidine 2'-deoxyribonucleoside 5'-diphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26436
is_a: CHEBI:26433
is_a: CHEBI:16350

[Term]
id: CHEBI:28850
name: dUDP
alt_id: CHEBI:10531
alt_id: CHEBI:19262
def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C9H14N2O11P2." []
synonym: "2'-deoxyuridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxyuridine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "dUDP" EXACT [KEGG COMPOUND:]
synonym: "C9H14N2O11P2" RELATED FORMULA [ChEBI:]
synonym: "C9H14N2O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37037
relationship: is_conjugate_acid_of CHEBI:60471
is_a: CHEBI:23641

[Term]
id: CHEBI:18075
name: dTDP
alt_id: CHEBI:10500
alt_id: CHEBI:46061
alt_id: CHEBI:26998
alt_id: CHEBI:14077
def: "A thymidine phosphate having a diphosphate group at the 5'-position." []
synonym: "thymidine 5'-diphosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" RELATED [ChEBI:]
synonym: "thymidine 5'-pyrophosphate" RELATED [ChemIDplus:]
synonym: "deoxy-TDP" RELATED [ChemIDplus:]
synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxythymidine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "dTDP" EXACT [KEGG COMPOUND:]
synonym: "THYMIDINE-5'- DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H16N2O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJLXYODCHAELLY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37037
relationship: is_conjugate_acid_of CHEBI:58369
is_a: CHEBI:27001

[Term]
id: CHEBI:27645
name: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose
alt_id: CHEBI:10503
synonym: "C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZMOCWAVIGQAOB-DIRLFQLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:23557
name: dTDP-sugar
synonym: "dTDP-sugar" EXACT [ChEBI:]
synonym: "dTDP-sugars" RELATED [ChEBI:]
is_a: CHEBI:22080

[Term]
id: CHEBI:27948
name: dTDP-D-desosamine
alt_id: CHEBI:23549
alt_id: CHEBI:29727
def: "A dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-D-glucose (D-desosamine) as the sugar component." []
synonym: "thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31N3O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1C[C@@H]([C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFPCARSBUVGIOB-OMWFUQQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:10520
name: dTDP-alpha-D-desosamine
def: "A dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose (alpha-D-desosamine) as the sugar component." []
synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylamino)-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-alpha-D-desosamine" EXACT [KEGG COMPOUND:]
synonym: "TDP-alpha-D-desosamine" RELATED [ChEBI:]
synonym: "C18H31N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12+,13-,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFPCARSBUVGIOB-BKRCCOPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27948
relationship: is_conjugate_acid_of CHEBI:63260

[Term]
id: CHEBI:17510
name: dTDP-D-fucose
alt_id: CHEBI:23550
alt_id: CHEBI:14085
alt_id: CHEBI:10521
def: "A dTDP-sugar that has formula C16H26N2O15P2." []
synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-fucose" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-WDQPOOCWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58172
is_a: CHEBI:23557

[Term]
id: CHEBI:15848
name: dTDP-galactose
alt_id: CHEBI:23555
alt_id: CHEBI:10527
alt_id: CHEBI:14090
synonym: "thymidine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDPgalactose" RELATED [KEGG COMPOUND:]
synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:23557

[Term]
id: CHEBI:14086
name: dTDP-D-galactose
def: "The D-enantiomer of dTDP-galactose." []
synonym: "thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-VXZFDXESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15848
relationship: is_conjugate_acid_of CHEBI:57275

[Term]
id: CHEBI:16620
name: dTDP-4-dehydro-6-deoxy-D-galactose
alt_id: CHEBI:23541
alt_id: CHEBI:14080
alt_id: CHEBI:10509
def: "A TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment." []
synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-SRPWTXKTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57837
is_a: CHEBI:22080

[Term]
id: CHEBI:15972
name: dTDP-4-amino-4,6-dideoxy-D-galactose
alt_id: CHEBI:23539
alt_id: CHEBI:10507
alt_id: CHEBI:14078
def: "The 4-amino-4,6-dideoxy analogue of dTDP-D-galactose." []
synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-WDQPOOCWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57596
is_a: CHEBI:23557

[Term]
id: CHEBI:61661
name: dTDP-4-acetamido-4,6-dideoxy-D-galactose
def: "A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion." []
synonym: "thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXQWYBLXUELDA-ZCVKINLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:61562

[Term]
id: CHEBI:15700
name: dTDP-glucose
alt_id: CHEBI:23556
alt_id: CHEBI:10528
alt_id: CHEBI:14091
alt_id: CHEBI:14089
def: "A dTDP-sugar having alpha-D-glucopyranose as the sugar portion." []
synonym: "thymidine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDPglucose" RELATED [KEGG COMPOUND:]
synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-URARBOGNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57477
is_a: CHEBI:23557

[Term]
id: CHEBI:35248
name: dTDP-D-glucose
def: "A dTDP-glucose that has formula C16H26N2O16P2." []
synonym: "thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-KFQCIAAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15700

[Term]
id: CHEBI:28511
name: dTDP-3,4-didehydro-2,6-dideoxy-D-glucose
alt_id: CHEBI:23534
alt_id: CHEBI:10501
def: "A dTDP-sugar having 3,4-didehydro-2,6-dideoxy-D-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(2-deoxy-D-hexo-3,4-diulopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-{3-[(6R)-6-(hydroxymethyl)-4,5-dioxotetrahydro-2H-pyran-2-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H22N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHKRUUVTZNTHKJ-NRNNPPJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:28375
name: dTDP-3-amino-3,4,6-trideoxy-D-glucose
alt_id: CHEBI:23535
alt_id: CHEBI:29718
def: "A dTDP-sugar having 3-amino-3,4,6-trideoxy-D-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-amino-3,4,6-trideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C16H27N3O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOBHOLDACULIR-YSYAIHBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:10502
name: dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose
def: "A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component." []
synonym: "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H27N3O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOBHOLDACULIR-YIQYKESKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28375

[Term]
id: CHEBI:30906
name: dTDP-3-dehydro-4,6-dideoxy-D-glucose
alt_id: CHEBI:23536
alt_id: CHEBI:29721
def: "A dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(4,6-dideoxy-D-erythro-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [ChEBI:]
synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZMOCWAVIGQAOB-UHHCRNSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:27678
name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose
alt_id: CHEBI:23537
alt_id: CHEBI:10504
def: "A dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component." []
synonym: "dTDP-3-keto-6-deoxy-alpha-D-glucose" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTUIYEAZCHHLMA-BGLXAFIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63269

[Term]
id: CHEBI:28294
name: dTDP-4-acetamido-4,6-dideoxy-D-glucose
alt_id: CHEBI:10505
alt_id: CHEBI:23538
def: "A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component." []
synonym: "thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C18H29N3O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHXQWYBLXUELDA-KSGKDKBISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61383
is_a: CHEBI:23557

[Term]
id: CHEBI:15952
name: dTDP-4-amino-4,6-dideoxy-D-glucose
alt_id: CHEBI:14079
alt_id: CHEBI:23540
alt_id: CHEBI:10508
def: "The 4-amino-4,6-dideoxy analogue of dTDP-D-glucose." []
synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-OZZQZGJZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57582
is_a: CHEBI:23557

[Term]
id: CHEBI:16128
name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose
alt_id: CHEBI:23542
alt_id: CHEBI:14081
alt_id: CHEBI:10510
def: "A dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component.  It is an intermediate in dTDP-rhamnose biosynthesis." []
synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose" RELATED [ChEBI:]
synonym: "dTDP-6-deoxy-alpha-D-xylo-4-hexulose" RELATED [ChEBI:]
synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-UCBTUHGZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57649
is_a: CHEBI:23557

[Term]
id: CHEBI:30940
name: dTDP-4-dehydro-2,6-dideoxy-D-glucose
alt_id: CHEBI:23544
alt_id: CHEBI:29723
def: "A dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(2,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-oxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AONILRCSLAIOQE-VXVCUIMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:63264
name: dTDP-3-amino-3,6-dideoxy-alpha-D-glucose
def: "A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(3-amino-3,6-dideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "C16H27N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVYJLJOGNUNRJK-HALQBZCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63265

[Term]
id: CHEBI:29728
name: dTDP-alpha-D-mycaminose
def: "A dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component." []
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose" RELATED [ChEBI:]
synonym: "dTDP-D-mycaminose" RELATED [KEGG COMPOUND:]
synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJJNPDQFXCRKOA-WHRNYZGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63268

[Term]
id: CHEBI:35249
name: dTDP-L-glucose
def: "A dTDP-glucose that has formula C16H26N2O16P2." []
synonym: "2'-deoxythymidine 5'-[3-(L-glucopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13-,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-UDMICHEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15700

[Term]
id: CHEBI:28176
name: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose
alt_id: CHEBI:23545
alt_id: CHEBI:10514
def: "A dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(2,6-dideoxy-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-oxo-2,6-dideoxy-L-glucose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AONILRCSLAIOQE-LSUSWQKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:27498
name: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose
alt_id: CHEBI:10515
alt_id: CHEBI:23546
def: "A dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component." []
synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose" RELATED [KEGG COMPOUND:]
synonym: "C17H26N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOZTVKXGCLUNKC-DHBRWODKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:16081
name: dTDP-L-dihydrostreptose
alt_id: CHEBI:10524
alt_id: CHEBI:14088
alt_id: CHEBI:23553
def: "A dTDP-sugar having dihydrostreptose as the sugar component." []
synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-L-dihydrostreptose" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOULRGSWJAXPFN-RJJWCKLQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57631
is_a: CHEBI:23557

[Term]
id: CHEBI:27801
name: dTDP-L-mycarose
alt_id: CHEBI:23554
alt_id: CHEBI:29731
def: "A dTDP-sugar that has formula C17H28N2O14P2." []
synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-L-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-2,6-dideoxy-3-C-methyl-L-ribo-hexose" RELATED [ChEBI:]
synonym: "dTDP-L-mycarose" EXACT [KEGG COMPOUND:]
synonym: "C17H28N2O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13?,14-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WILFWCJMOXHLEQ-SQHZWGCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:35251
name: dTDP-mannose
synonym: "thymidine 5'-(3-mannopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:35252
name: dTDP-L-mannose
def: "A dTDP-mannose that has formula C16H26N2O16P2." []
synonym: "thymidine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-CZRCVJRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35251

[Term]
id: CHEBI:15744
name: dTDP-4-dehydro-6-deoxy-L-mannose
alt_id: CHEBI:14082
alt_id: CHEBI:23543
alt_id: CHEBI:10511
def: "A dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion." []
synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-WPTIAVDBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57494
is_a: CHEBI:23557

[Term]
id: CHEBI:15774
name: dTDP-beta-L-rhamnose
alt_id: CHEBI:46114
alt_id: CHEBI:14083
alt_id: CHEBI:23547
alt_id: CHEBI:10518
def: "The beta-anomer of dTDP-L-rhamnose." []
synonym: "dTDP-6-deoxy-beta-L-mannose" RELATED [ChEBI:]
synonym: "thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:]
synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:]
synonym: "dTDP-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "dTDP-L-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-CGAXJHMRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57510
is_a: CHEBI:35452

[Term]
id: CHEBI:35253
name: dTDP-talose
synonym: "thymidine 5'-(3-talopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:35254
name: dTDP-L-talose
synonym: "thymidine 5'-[3-(L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-QUZYTLNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35253

[Term]
id: CHEBI:17307
name: dTDP-6-deoxy-L-talose
alt_id: CHEBI:14084
alt_id: CHEBI:23548
alt_id: CHEBI:10519
def: "A dTDP-sugar that has formula C16H26N2O15P2." []
synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-6-deoxy-L-talose" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-QUZYTLNHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58099
is_a: CHEBI:23557

[Term]
id: CHEBI:61119
name: dTDP-rhamnose
def: "A dTDP-sugar having either D- or L-rhamnose as the sugar component." []
synonym: "thymidine diphosphate rhamnose" RELATED [ChEBI:]
synonym: "C16H26N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7?,8-,9+,10+,11?,12?,13?,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-ZORVDHEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557

[Term]
id: CHEBI:35452
name: dTDP-L-rhamnose
def: "A dTDP-rhamnose that has formula C16H26N2O15P2." []
synonym: "Dtdp-L-rhamnose" EXACT [ChemIDplus:]
synonym: "Thymidine diphosphate rhamnose" RELATED [ChemIDplus:]
synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:]
synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:]
synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26N2O15P2" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-CZRCVJRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61119

[Term]
id: CHEBI:45868
name: dTDP-4-dehydro-beta-L-rhamnose
def: "A dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis." []
synonym: "thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "DTDP-4-KETO-L-RHAMNOSE" RELATED [PDBeChem:]
synonym: "dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose" RELATED [ChEBI:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-LPVGZGSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:62830

[Term]
id: CHEBI:63202
name: dTDP-D-ravidosamine
def: "A dTDP-sugar having D-ravidosamine as the sugar component." []
synonym: "thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJJNPDQFXCRKOA-ZESIZBGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63304

[Term]
id: CHEBI:63286
name: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose
def: "A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component." []
synonym: "thymidine 5'-{3-[3-amino-3,6-dideoxy-alpha-D-galactopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-amino-3-deoxy-alpha-D-fucopyranose" RELATED [ChEBI:]
synonym: "C16H27N3O14P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVYJLJOGNUNRJK-FQLHZTMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63305

[Term]
id: CHEBI:63302
name: dTDP-3-dehydro-6-deoxy-alpha-D-galactose
def: "A dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component." []
synonym: "dTDP-6-deoxy-D-xylohex-3-ulose" RELATED [ChEBI:]
synonym: "thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "C16H24N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTUIYEAZCHHLMA-FFPQXXRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23557
relationship: is_conjugate_acid_of CHEBI:63303

[Term]
id: CHEBI:62904
name: ethyl-dTDP
def: "An organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol." []
synonym: "beta-ethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:]
synonym: "ethyl-TDP" RELATED [ChEBI:]
synonym: "beta-ethyl thymidine diphosphate" RELATED [ChEBI:]
synonym: "ethyl thymidine triphosphate" RELATED [ChEBI:]
synonym: "beta-monoethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:]
synonym: "thymidine 5'-(P(2)-ethyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-monoethyl thymidine diphosphate" RELATED [ChEBI:]
synonym: "ethyl 2'-deoxythymidine diphosphate" RELATED [ChEBI:]
synonym: "C12H20N2O11P2" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N2O11P2/c1-3-22-26(18,19)25-27(20,21)23-6-9-8(15)4-10(24-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,13,16,17)/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBJAIIFAWKZKKV-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62889

[Term]
id: CHEBI:28846
name: dCDP
alt_id: CHEBI:10492
alt_id: CHEBI:49966
alt_id: CHEBI:19241
def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C9H15N3O10P2." []
synonym: "D-1beta-Ribofuranosylcytosine diphosphate" RELATED [ChemIDplus:]
synonym: "2'-deoxycytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxycytidine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "dCDP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxycytidine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "deoxycytidine diphosphate" RELATED [ChEBI:]
synonym: "C9H15N3O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTDHDKPUHBLBTL-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:37037
relationship: is_conjugate_acid_of CHEBI:58593

[Term]
id: CHEBI:27964
name: 5-methyldeoxycytidine 5'-(trihydrogen diphosphate)
alt_id: CHEBI:12144
alt_id: CHEBI:20611
alt_id: CHEBI:2096
def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H17N3O10P2." []
synonym: "2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyldeoxycytidine diphosphate" RELATED [ChEBI:]
synonym: "5-Methyldeoxycytidine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H17N3O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHFOWZBOBJJZAP-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:37037
relationship: is_conjugate_acid_of CHEBI:58541

[Term]
id: CHEBI:835
name: 2'-deoxy-5-hydroxymethyl-CDP
def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H17N3O11P2." []
synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-diphosphate" RELATED [ChEBI:]
synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphoric acid mono-(5-hydroxymethyl-2'-deoxy-cytidin-5'-yl ester)" RELATED [ChEBI:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H17N3O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQKDPSTWKKMBPM-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37037

[Term]
id: CHEBI:41822
name: 2',3'-didehydro-3'-deoxythymidine 5'-diphosphate
is_a: CHEBI:27001
is_a: CHEBI:37037

[Term]
id: CHEBI:37043
name: pyrimidine 2'-deoxyribonucleoside 5'-triphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26435
is_a: CHEBI:26436
is_a: CHEBI:16381

[Term]
id: CHEBI:17625
name: dUTP
alt_id: CHEBI:10533
alt_id: CHEBI:14095
alt_id: CHEBI:19264
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H15N2O14P3." []
synonym: "2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dUTP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "deoxyuridine triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyuridine 5'-triphosphate" RELATED [ChEBI:]
synonym: "C9H15N2O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37043
relationship: is_conjugate_acid_of CHEBI:58212
is_a: CHEBI:23641

[Term]
id: CHEBI:62903
name: ethyl-dUTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol." []
synonym: "gamma-ethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:]
synonym: "monoethyl 2'-deoxyuridine-triphosphate" RELATED [ChEBI:]
synonym: "ethyl 2'-deoxyuridine triphosphate" RELATED [ChEBI:]
synonym: "2'-deoxyuridine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N2O14P3/c1-2-23-28(17,18)26-30(21,22)27-29(19,20)24-6-8-7(14)5-10(25-8)13-4-3-9(15)12-11(13)16/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,12,15,16)/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSZWVJYQEOARCE-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:18077
name: dTTP
alt_id: CHEBI:14093
alt_id: CHEBI:27000
alt_id: CHEBI:46175
alt_id: CHEBI:10530
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H17N2O14P3." []
synonym: "2'-deoxythymidine triphosphate" RELATED [ChemIDplus:]
synonym: "dThd5'PPP" RELATED [CBN:]
synonym: "5'-TTP" RELATED [ChemIDplus:]
synonym: "deoxy-TTP" RELATED [ChemIDplus:]
synonym: "pppdT" RELATED [CBN:]
synonym: "thymidine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "THYMIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "TTP" RELATED [KEGG COMPOUND:]
synonym: "Deoxythymidine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxythymidine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "dTTP" EXACT [KEGG COMPOUND:]
synonym: "C10H17N2O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37043
relationship: is_conjugate_acid_of CHEBI:58370
is_a: CHEBI:27001

[Term]
id: CHEBI:62900
name: ethyl-dTTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol." []
synonym: "gamma-ethyl thymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-ethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "thymidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl thymidine triphosphate" RELATED [ChEBI:]
synonym: "ethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl 2'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl thymidine triphosphate" RELATED [ChEBI:]
synonym: "ethyl-TTP" RELATED [ChEBI:]
synonym: "C12H21N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N2O14P3/c1-3-24-29(18,19)27-31(22,23)28-30(20,21)25-6-9-8(15)4-10(26-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,13,16,17)/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYVRUAWQXSISCO-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:16311
name: dCTP
alt_id: CHEBI:19243
alt_id: CHEBI:14072
alt_id: CHEBI:10494
def: "A 2'-deoxycytidine phosphate having cytosine as the nucleobase." []
synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "dCTP" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H16N3O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37092
is_a: CHEBI:37043
relationship: is_conjugate_acid_of CHEBI:57724

[Term]
id: CHEBI:836
name: 2'-deoxy-5-hydroxymethyl-CTP
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H18N3O14P3." []
synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate" RELATED [ChEBI:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H18N3O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLHNIFPAUZVLLA-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37043

[Term]
id: CHEBI:61766
name: 5-methyl-dCTP
alt_id: CHEBI:40078
def: "A 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase." []
synonym: "2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyl deoxycytidine-5'-triphosphate" RELATED [ChemIDplus:]
synonym: "5-Methyl deoxycytidine-triphosphate" RELATED [ChemIDplus:]
synonym: "5-Methyl-2'-deoxycytidine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "5-Methyl-dctp" EXACT [ChemIDplus:]
synonym: "5-Methyldeoxycytidine triphosphate" RELATED [ChemIDplus:]
synonym: "2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)" RELATED [PDBeChem:]
synonym: "C10H18N3O13P3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGYHUCPPLJOZIX-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37043
is_a: CHEBI:37092
relationship: is_conjugate_acid_of CHEBI:61731

[Term]
id: CHEBI:37069
name: pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37061
is_a: CHEBI:26436
is_a: CHEBI:37073

[Term]
id: CHEBI:37014
name: 2'-deoxyribonucleoside 3'-phosphate
synonym: "2'-deoxyribonucleoside 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:16492
is_a: CHEBI:19260

[Term]
id: CHEBI:19252
name: 2'-deoxyribonucleoside 3'-monophosphate
synonym: "2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:19257
is_a: CHEBI:37014

[Term]
id: CHEBI:37016
name: 2'-deoxyribonucleoside 5'-phosphate
synonym: "2'-deoxyribonucleoside 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:16701
is_a: CHEBI:19260

[Term]
id: CHEBI:18241
name: 2'-deoxyribonucleoside 5'-monophosphate
alt_id: CHEBI:13587
alt_id: CHEBI:4423
alt_id: CHEBI:11395
alt_id: CHEBI:19253
alt_id: CHEBI:23637
alt_id: CHEBI:14120
alt_id: CHEBI:4425
def: "A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position." []
synonym: "2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:]
synonym: "2'-Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxynucleoside 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-deoxynucleoside 5'-phosphate" RELATED [UniProt:]
synonym: "Deoxynucleoside phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H10O6PR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37016
is_a: CHEBI:19257

[Term]
id: CHEBI:18326
name: cyclobutadipyrimidine bis(deoxyribonucleotide)
alt_id: CHEBI:14045
alt_id: CHEBI:3998
alt_id: CHEBI:23455
is_a: CHEBI:38923
is_a: CHEBI:18241

[Term]
id: CHEBI:16350
name: 2'-deoxyribonucleoside 5'-diphosphate
alt_id: CHEBI:37071
alt_id: CHEBI:4424
alt_id: CHEBI:14119
is_a: CHEBI:37016

[Term]
id: CHEBI:16381
name: 2'-deoxyribonucleoside 5'-triphosphate
alt_id: CHEBI:4426
alt_id: CHEBI:14121
alt_id: CHEBI:37072
synonym: "O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61560
is_a: CHEBI:37016

[Term]
id: CHEBI:37073
name: 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37016

[Term]
id: CHEBI:40869
name: 2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose
is_a: CHEBI:19569

[Term]
id: CHEBI:46399
name: 6-amino-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
is_a: CHEBI:47975
is_a: CHEBI:21731
is_a: CHEBI:19569

[Term]
id: CHEBI:55398
name: 2-deoxyribose triphosphate
def: "A 2-deoxyribose phosphate bearing a triphosphate substituent at an unspecified position." []
synonym: "deoxyribose triphosphates" RELATED [ChEBI:]
synonym: "deoxyribose triphosphate" RELATED [ChEBI:]
synonym: "2-deoxyribose triphosphates" RELATED [ChEBI:]
is_a: CHEBI:19569

[Term]
id: CHEBI:31464
name: 2-deoxyribose 5-triphosphate
def: "A 2-deoxyribose triphosphate with the triphosphate group at the 5-position." []
synonym: "2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyribose triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H13O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGYGUKCLUFVVQO-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55398

[Term]
id: CHEBI:20568
name: 5-deoxyribose phosphate
synonym: "5-deoxyribose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:48462
name: 5-deoxy-alpha-D-ribose 1-phosphate
def: "A 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position." []
synonym: "5-deoxy-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Deoxyribose-1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "5-Deoxy-alpha-D-ribose-1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "5-deoxy-1-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXQFKXPJJNBLSU-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58749
is_a: CHEBI:20568

[Term]
id: CHEBI:47894
name: 1,2-dideoxyribose phosphate
synonym: "1,2-dideoxyribose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:39964
name: 1,2-dideoxyribofuranose 5-phosphate
is_a: CHEBI:47894

[Term]
id: CHEBI:42351
name: 1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate
is_a: CHEBI:21731
is_a: CHEBI:47894

[Term]
id: CHEBI:47920
name: 2,3-dideoxyribose phosphate
synonym: "2,3-dideoxyribose phosphates" RELATED [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:41852
name: 2,3-didehydro-2,3-dideoxyribofuranose 5-phosphate
is_a: CHEBI:47920

[Term]
id: CHEBI:46459
name: [(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate
is_a: CHEBI:23634

[Term]
id: CHEBI:26562
name: ribose phosphate
synonym: "ribose phosphate" EXACT [ChEBI:]
synonym: "ribose phosphates" RELATED [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:26975
name: thioribose phosphate
synonym: "thioribose phosphates" RELATED [ChEBI:]
synonym: "thioribose phosphate" EXACT [ChEBI:]
is_a: CHEBI:26562
is_a: CHEBI:26976

[Term]
id: CHEBI:27859
name: S-methyl-5-thio-alpha-D-ribose 1-phosphate
alt_id: CHEBI:12770
alt_id: CHEBI:12769
alt_id: CHEBI:12767
alt_id: CHEBI:30309
alt_id: CHEBI:20614
alt_id: CHEBI:2102
alt_id: CHEBI:30310
alt_id: CHEBI:20616
def: "A thioribose phosphate that has formula C6H13O7PS." []
synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose" RELATED [IUPAC:]
synonym: "S-Methyl-5-thio-alpha-D-ribose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "S-Methyl-5-thio-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTFITTQBRJDSTL-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
relationship: is_conjugate_acid_of CHEBI:58533
is_a: CHEBI:26975

[Term]
id: CHEBI:21080
name: ribose diphosphate
synonym: "ribose diphosphate" EXACT [ChEBI:]
synonym: "ribose diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:28662
name: D-ribose 5-diphosphate
alt_id: CHEBI:21082
alt_id: CHEBI:4237
def: "A ribose diphosphate that has formula C5H12O11P2." []
synonym: "D-ribose 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribose 5-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUQMUVMFEODVAE-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21080

[Term]
id: CHEBI:4235
name: D-ribose 1-diphosphate
def: "A ribose diphosphate that has formula C5H12O11P2." []
synonym: "D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFCVBEAOTXDWNE-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21080

[Term]
id: CHEBI:28764
name: alpha-D-ribose 1-diphosphate
alt_id: CHEBI:22411
alt_id: CHEBI:10268
def: "A D-ribose 1-diphosphate that has formula C5H12O11P2." []
synonym: "1-O-[hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranose" RELATED [IUPAC:]
synonym: "alpha-D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFCVBEAOTXDWNE-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4235

[Term]
id: CHEBI:12164
name: 5-phosphoribosyl diphosphate
is_a: CHEBI:21080
is_a: CHEBI:35158

[Term]
id: CHEBI:48956
name: 5-O-phosphono-D-ribofuranosyl diphosphate
def: "A 5-phosphoribosyl diphosphate that has formula C5H13O14P3." []
synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:]
synonym: "5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-phosphorylribose-1-pyrophosphate" RELATED [ChemIDplus:]
synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:]
synonym: "ribofuranose, 5-phosphate 1-pyrophosphate" RELATED [ChemIDplus:]
synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12164

[Term]
id: CHEBI:17111
name: 5-O-phosphono-alpha-D-ribofuranosyl diphosphate
alt_id: CHEBI:12159
alt_id: CHEBI:12160
alt_id: CHEBI:2121
alt_id: CHEBI:45139
alt_id: CHEBI:20625
def: "A derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position." []
synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PRib-PP" RELATED [CBN:]
synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:]
synonym: "phosphoribosyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "5-Phosphoribosyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "5-Phosphoribosyl 1-pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "PRPP" RELATED [KEGG COMPOUND:]
synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" RELATED [PDBeChem:]
synonym: "phosphoribosylpyrophosphate" RELATED [ChEBI:]
synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48956
relationship: is_conjugate_acid_of CHEBI:58017

[Term]
id: CHEBI:48955
name: 5-O-phosphono-beta-D-ribofuranosyl diphosphate
def: "A 5-O-phosphono-D-ribofuranosyl diphosphate that has formula C5H13O14P3." []
synonym: "5-O-phosphono-beta-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48956

[Term]
id: CHEBI:26563
name: ribose triphosphate
synonym: "ribose triphosphates" RELATED [ChEBI:]
synonym: "ribose triphosphate" EXACT [ChEBI:]
synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:929
name: 2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate
def: "A ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position." []
synonym: "2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine" RELATED [ChEBI:]
synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Diaminopyrimidine nucleoside triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H18N5O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRXOALRUOMUPMC-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:26563
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:18159
name: ribose 5-triphosphate
alt_id: CHEBI:15049
alt_id: CHEBI:8847
synonym: "ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ribose triphosphate" RELATED [UniProt:]
synonym: "Ribose triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26563

[Term]
id: CHEBI:28232
name: D-ribose 5-triphosphate
alt_id: CHEBI:4239
alt_id: CHEBI:21084
synonym: "D-ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribose 5-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h1,3-5,7-9H,2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBGQTWSTXIMEHK-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18159

[Term]
id: CHEBI:35158
name: ribose bisphosphate
synonym: "ribose bisphosphates" RELATED [ChEBI:]
synonym: "ribose bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:17994
name: D-ribose 1,5-diphosphate
alt_id: CHEBI:21079
alt_id: CHEBI:13012
alt_id: CHEBI:4234
def: "A ribose bisphosphate having two monophosphate groups at the 1- and 5-positions." []
synonym: "D-Ribofuranose, 1,5-bis(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "D-ribofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ribose-1,5-diphosphate" RELATED [ChemIDplus:]
synonym: "Ribose-1,5-bisphosphate" RELATED [ChemIDplus:]
synonym: "1,5-di-O-phosphono-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribose 1,5-bisphosphate" RELATED [UniProt:]
synonym: "D-Ribose 1,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAAFZMYJJHWUPN-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35158
relationship: is_conjugate_acid_of CHEBI:58345

[Term]
id: CHEBI:35159
name: ribose monophosphate
synonym: "ribose monophosphates" RELATED [ChEBI:]
synonym: "ribose monophosphate" EXACT [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:35425
name: D-ribose 1-phosphate
alt_id: CHEBI:21081
alt_id: CHEBI:4236
def: "A ribose monophosphate that has formula C5H11O8P." []
synonym: "D-ribose 1-phosphates" RELATED [ChEBI:]
synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-ribofuranose" RELATED [ChEBI:]
synonym: "D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJDFQJKERBOBM-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159

[Term]
id: CHEBI:16300
name: alpha-D-ribose 1-phosphate
alt_id: CHEBI:45482
alt_id: CHEBI:12330
alt_id: CHEBI:10269
alt_id: CHEBI:12329
alt_id: CHEBI:45429
alt_id: CHEBI:22412
def: "The 1-phospho derivative of alpha-D-ribose." []
synonym: "alpha-D-ribose 1-phosphate" EXACT [ChEBI:]
synonym: "alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-alpha-D-ribofuranose" RELATED [ChEBI:]
synonym: "1-phospho-alpha-D-ribofuranose" RELATED [ChEBI:]
synonym: "Ribose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57720
is_a: CHEBI:35425

[Term]
id: CHEBI:17797
name: D-ribose 5-phosphate
alt_id: CHEBI:21083
alt_id: CHEBI:15048
alt_id: CHEBI:4238
alt_id: CHEBI:13013
def: "A ribose monophosphate that has formula C5H11O8P." []
synonym: "D-ribose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphono-D-ribose" RELATED [ChEBI:]
synonym: "D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
relationship: is_conjugate_acid_of CHEBI:58273

[Term]
id: CHEBI:45425
name: 5-O-phosphono-beta-D-ribofuranose
is_a: CHEBI:17797

[Term]
id: CHEBI:52742
name: D-ribofuranose 5-phosphate
def: "The furanose form of D-ribose 5-phosphate." []
synonym: "D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribose 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTVPXOYAKDPRHY-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17797

[Term]
id: CHEBI:18189
name: alpha-D-ribose 5-phosphate
alt_id: CHEBI:10270
alt_id: CHEBI:22413
alt_id: CHEBI:12331
def: "A D-ribose 5-phosphate that has formula C5H11O8P." []
synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:]
synonym: "alpha-D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-ribose 5-phosphate" EXACT [UniProt:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTVPXOYAKDPRHY-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17797

[Term]
id: CHEBI:29114
name: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine
alt_id: CHEBI:927
alt_id: CHEBI:19368
alt_id: CHEBI:11446
def: "A hydroxypyrimidine that has formula C9H16N5O8P." []
synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" RELATED [ChEBI:]
synonym: "2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine" RELATED [KEGG COMPOUND:]
synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine" RELATED [ChEBI:]
synonym: "C9H16N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:38338
is_a: CHEBI:38340
relationship: is_conjugate_acid_of CHEBI:58614

[Term]
id: CHEBI:18413
name: 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine
alt_id: CHEBI:971
alt_id: CHEBI:11474
def: "A ribose monophosphate that has formula C8H16N3O8P." []
synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[2-(formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-N-formylglycinamidine" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-N-formylglycinamidine" RELATED [KEGG COMPOUND:]
synonym: "2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosylformylglycinamidine" RELATED [KEGG COMPOUND:]
synonym: "C8H16N3O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMCOGCVKOAOZQM-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:35359
relationship: is_conjugate_acid_of CHEBI:58478

[Term]
id: CHEBI:18337
name: 5-amino-6-(5-phospho-D-ribosylamino)uracil
alt_id: CHEBI:20546
alt_id: CHEBI:59550
alt_id: CHEBI:12108
alt_id: CHEBI:2032
def: "An aminouracil that has formula C9H15N4O9P." []
synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Amino-6-(5'-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-6-(5-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H15N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZEXYCAGPMYXLX-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:35159
relationship: is_conjugate_acid_of CHEBI:58453
is_a: CHEBI:22532

[Term]
id: CHEBI:18349
name: N(1)-(5-phospho-D-ribosyl)glycinamide
alt_id: CHEBI:20499
alt_id: CHEBI:12623
alt_id: CHEBI:1983
def: "A ribose monophosphate that has formula C7H15N2O8P." []
synonym: "Glycineamide ribonucleotide" RELATED [ChemIDplus:]
synonym: "N-glycyl-5-O-phosphono-D-ribofuranosylamine" RELATED [ChEBI:]
synonym: "N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Phosphoribosylglycineamide" RELATED [ChemIDplus:]
synonym: "Glycineamideribotide" RELATED [ChemIDplus:]
synonym: "Glycinamide ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "GAR" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosylglycinamide" RELATED [KEGG COMPOUND:]
synonym: "N1-(5-Phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:]
synonym: "C7H15N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBQMLSFOUZUIOB-HJZCUYRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
is_a: CHEBI:21731
relationship: is_conjugate_acid_of CHEBI:58457

[Term]
id: CHEBI:16837
name: alpha-ribazole 5'-phosphate
alt_id: CHEBI:45218
alt_id: CHEBI:45255
alt_id: CHEBI:30599
alt_id: CHEBI:12622
alt_id: CHEBI:7355
alt_id: CHEBI:21797
def: "A dimethylbenzimidazole that has formula C14H19N2O7P." []
synonym: "alpha-ribazole-5'-P" RELATED [ChemIDplus:]
synonym: "5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate" RELATED [ChemIDplus:]
synonym: "ALPHA-RIBAZOLE-5'-PHOSPHATE" RELATED [PDBeChem:]
synonym: "PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER" RELATED [PDBeChem:]
synonym: "N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole" RELATED [ChemIDplus:]
synonym: "alpha-ribazole 5'-phosphate" EXACT [IUBMB:]
synonym: "N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:]
synonym: "C14H19N2O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMRGXEJKZPRBPJ-SYQHCUMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
is_a: CHEBI:47917
relationship: is_conjugate_acid_of CHEBI:57918
is_a: CHEBI:23809

[Term]
id: CHEBI:17284
name: 5-phospho-D-ribosylamine
alt_id: CHEBI:12162
alt_id: CHEBI:12165
def: "A ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre." []
synonym: "5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO7P" RELATED FORMULA [ChEBI:]
synonym: "NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
is_a: CHEBI:26568
relationship: is_conjugate_acid_of CHEBI:58089

[Term]
id: CHEBI:37737
name: 5-phospho-beta-D-ribosylamine
alt_id: CHEBI:20626
alt_id: CHEBI:42834
alt_id: CHEBI:12161
alt_id: CHEBI:2123
def: "The beta-anomer of 5-phospho-D-ribosylamine." []
synonym: "5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Phospho-beta-D-ribosylamine" EXACT [KEGG COMPOUND:]
synonym: "C5H12NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17284
relationship: is_conjugate_acid_of CHEBI:58681

[Term]
id: CHEBI:39699
name: 1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
is_a: CHEBI:47917
is_a: CHEBI:35159

[Term]
id: CHEBI:44927
name: 5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
is_a: CHEBI:35159
is_a: CHEBI:47917

[Term]
id: CHEBI:45269
name: 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
is_a: CHEBI:35159
is_a: CHEBI:47917

[Term]
id: CHEBI:45146
name: 5-O-phosphono-D-ribofuranosylbenzene
is_a: CHEBI:20857
is_a: CHEBI:35159

[Term]
id: CHEBI:45140
name: 2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
is_a: CHEBI:48036
is_a: CHEBI:35159

[Term]
id: CHEBI:41817
name: 5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole
is_a: CHEBI:47917
is_a: CHEBI:35159

[Term]
id: CHEBI:42506
name: formycin A 5'-monophosphate
is_a: CHEBI:35159

[Term]
id: CHEBI:48582
name: ADP-D-ribose 1'',2''-cyclic phosphate
def: "A ribose monophosphate that has formula C15H22N5O16P3." []
synonym: "ADP-ribose 1''-2'' cyclic phosphate" RELATED [ChEBI:]
synonym: "ADP-ribose 1'',2''-cyclic phosphate" RELATED [ChEBI:]
synonym: "Appr>p" RELATED [ChEBI:]
synonym: "adenosine 5'-[3-(1,2-O-phospho-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22N5O16P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPSPRYXPOGPCPM-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159

[Term]
id: CHEBI:48584
name: ADP-D-ribose 1''-phosphate
def: "The 1''-phosphate derivative of ADP-D-ribose." []
synonym: "adenosine 5'-[3-(1-O-phosphono-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-ribose 1''-phosphate" RELATED [ChEBI:]
synonym: "Appr1p" RELATED [ChEBI:]
synonym: "C15H24N5O17P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUNFRFHBHMFVPH-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35159
relationship: is_conjugate_acid_of CHEBI:58753

[Term]
id: CHEBI:59546
name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate
def: "5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." []
synonym: "2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:]
synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "APy" RELATED [ChEBI:]
synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:]
synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:]
synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:]
synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:]
synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337
is_a: CHEBI:21731
is_a: CHEBI:35159
relationship: is_conjugate_acid_of CHEBI:59545

[Term]
id: CHEBI:35160
name: phosphomethylribose
synonym: "phosphomethylribose" EXACT [ChEBI:]
synonym: "phosphomethylriboses" RELATED [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:16588
name: D-hamamelose 2(1)-(dihydrogen phosphate)
alt_id: CHEBI:12989
alt_id: CHEBI:21035
alt_id: CHEBI:4193
def: "The 2(1)-phospho derivative of D-hamamelose." []
synonym: "2-C-[(phosphonooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Hamamelose 2(1)-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIOZVCDMYGAYCJ-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35160
relationship: is_conjugate_acid_of CHEBI:57828

[Term]
id: CHEBI:37292
name: 1-(phosphoribosyl)imidazole
synonym: "1-(phosphoribosyl)imidazoles" RELATED [ChEBI:]
is_a: CHEBI:37293
is_a: CHEBI:26562

[Term]
id: CHEBI:28843
name: 5-amino-1-(5-phospho-D-ribosyl)imidazole
alt_id: CHEBI:12101
alt_id: CHEBI:2655
alt_id: CHEBI:18969
def: "An aminoimidazole that has formula C8H14N3O7P." []
synonym: "1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Phosphoribosyl-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "AIR" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:]
synonym: "Aminoimidazole ribotide" RELATED [KEGG COMPOUND:]
synonym: "1-(5-Phospho-D-ribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "1-(5'-phosphoribosyl)-5-aminoimidazole" RELATED [ChEBI:]
synonym: "C8H14N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDACUKOKVHBVHJ-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37292
relationship: is_conjugate_acid_of CHEBI:58592
is_a: CHEBI:22512

[Term]
id: CHEBI:28208
name: 1-(5-phosphoribosyl)-4-succinamido-5-aminoimidazole
alt_id: CHEBI:18971
alt_id: CHEBI:576
is_a: CHEBI:37292

[Term]
id: CHEBI:44346
name: 4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine
is_a: CHEBI:37292
is_a: CHEBI:35716

[Term]
id: CHEBI:44240
name: 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate
is_a: CHEBI:37292

[Term]
id: CHEBI:26561
name: ribonucleotide
synonym: "ribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26562

[Term]
id: CHEBI:26400
name: purine ribonucleotide
synonym: "purine ribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26395
is_a: CHEBI:26561

[Term]
id: CHEBI:37020
name: purine ribonucleoside 3'-monophosphate
synonym: "purine ribonucleoside 3'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26397
is_a: CHEBI:26400
is_a: CHEBI:37009

[Term]
id: CHEBI:28931
name: 3'-AMP
alt_id: CHEBI:1333
alt_id: CHEBI:22241
def: "An adenosine 3'-phosphate that has formula C10H14N5O7P." []
synonym: "synadenylic acid" RELATED [ChemIDplus:]
synonym: "adenosine 3'-monophosphate" RELATED [ChEBI:]
synonym: "3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-AMP" EXACT [KEGG COMPOUND:]
synonym: "AMP 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Adenosine 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3'-Adenosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "3'-Adenylic acid" RELATED [KEGG COMPOUND:]
synonym: "Adenosine-3'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNQVTSROQXJCDD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37097
is_a: CHEBI:37020
relationship: is_conjugate_acid_of CHEBI:60880

[Term]
id: CHEBI:28072
name: guanosine 3'-monophosphate
alt_id: CHEBI:24447
alt_id: CHEBI:5567
alt_id: CHEBI:42888
alt_id: CHEBI:39948
def: "A guanosine 3'-phosphate compound with a monophosphate group at the 3'-position." []
synonym: "3'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guo-3'-P" RELATED [KEGG COMPOUND:]
synonym: "3'-GMP" RELATED [KEGG COMPOUND:]
synonym: "3'-Guanylic acid" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Gp" RELATED [KEGG COMPOUND:]
synonym: "GUANOSINE-3'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDPUTNZENXVHJC-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37120
is_a: CHEBI:37020
relationship: is_conjugate_acid_of CHEBI:60732

[Term]
id: CHEBI:55554
name: inosine 3'-monophosphate
def: "An inosine phosphate having a monophosphate group located at the 3'-position." []
synonym: "3'-inosinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XALREVCCJXUVAL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24843
is_a: CHEBI:37020

[Term]
id: CHEBI:37021
name: purine ribonucleoside 5'-monophosphate
synonym: "purine ribonucleoside 5'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26397
is_a: CHEBI:26400
is_a: CHEBI:37010

[Term]
id: CHEBI:21865
name: N(6)-dimethylallyladenosine 5'-monophosphate
synonym: "N(6)-dimethylallyladenosine 5'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:37021

[Term]
id: CHEBI:20837
name: 9-ribosyldihydrozeatin 5'-monophosphate
is_a: CHEBI:21865

[Term]
id: CHEBI:20839
name: 9-ribosylzeatin 5'-monophosphate
is_a: CHEBI:21865

[Term]
id: CHEBI:20834
name: 9-ribosyl-cis-zeatin 5'-monophosphate
is_a: CHEBI:20839

[Term]
id: CHEBI:15819
name: N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate)
alt_id: CHEBI:12659
alt_id: CHEBI:12661
alt_id: CHEBI:21864
alt_id: CHEBI:7408
def: "The N(6)-dimethylallyl derivative of adenosine 5'-(dihydrogen phosphate)." []
synonym: "N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate" RELATED [ChEBI:]
synonym: "N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C15H22N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUISZFLWBAPRBR-SDBHATRESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57526
is_a: CHEBI:21865

[Term]
id: CHEBI:17345
name: GMP
alt_id: CHEBI:42647
alt_id: CHEBI:47450
alt_id: CHEBI:14381
alt_id: CHEBI:40119
alt_id: CHEBI:5228
alt_id: CHEBI:13341
alt_id: CHEBI:42831
alt_id: CHEBI:42887
alt_id: CHEBI:24449
alt_id: CHEBI:42979
alt_id: CHEBI:24450
def: "A guanosine 5'-phosphate that has formula C10H14N5O8P." []
synonym: "5'-GMP" RELATED [ChemIDplus:]
synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-guanylic acid" RELATED [PDBeChem:]
synonym: "Guanosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "GMP" EXACT [KEGG COMPOUND:]
synonym: "Guanylic acid" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:58115

[Term]
id: CHEBI:17825
name: 7-methylguanosine 5'-phosphate
alt_id: CHEBI:2275
alt_id: CHEBI:12259
alt_id: CHEBI:20795
def: "A purine ribonucleoside 5'-monophosphate that has formula C11H17N5O8P." []
synonym: "7-methylguanosine 5'-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "7-methyl-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Methylguanosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C11H17N5O8P" RELATED FORMULA [ChEBI:]
synonym: "C11H17N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOKQNZVJJXPUQA-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58285
is_a: CHEBI:37021

[Term]
id: CHEBI:50324
name: GMP residue
alt_id: CHEBI:42613
alt_id: CHEBI:50304
synonym: "GUANOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "5'-guanylic acid residue" RELATED [ChEBI:]
synonym: "-G-" RELATED [CBN:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53100
name: GMP 5'-end residue
def: "The 5'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53114
name: GMP 3'-end residue
def: "The 3'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:17202
name: IMP
alt_id: CHEBI:13373
alt_id: CHEBI:43418
alt_id: CHEBI:19271
alt_id: CHEBI:47501
alt_id: CHEBI:12057
alt_id: CHEBI:13372
alt_id: CHEBI:43524
alt_id: CHEBI:5849
alt_id: CHEBI:43563
alt_id: CHEBI:12063
alt_id: CHEBI:43611
alt_id: CHEBI:43475
alt_id: CHEBI:14457
def: "An inosine phosphate that is inosine in which a monophosphate group is located at the 5'-position." []
synonym: "5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-inosine-5'-monophosphate" RELATED [ChEBI:]
synonym: "inosinic acid" RELATED [PDBeChem:]
synonym: "IMP" EXACT [KEGG COMPOUND:]
synonym: "5'-Inosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Inosinic acid" RELATED [KEGG COMPOUND:]
synonym: "Inosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "5'-Inosinic acid" RELATED [KEGG COMPOUND:]
synonym: "5'-IMP" RELATED [KEGG COMPOUND:]
synonym: "Inosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "5'-Inosinate" RELATED [KEGG COMPOUND:]
synonym: "Inosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H13N4O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:58053
is_a: CHEBI:24843

[Term]
id: CHEBI:15652
name: 5'-xanthylic acid
alt_id: CHEBI:15324
alt_id: CHEBI:27328
alt_id: CHEBI:10938
alt_id: CHEBI:10067
def: "A xanthosine 5'-phosphate that has formula C10H13N4O9P." []
synonym: "5'-xanthylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9-D-ribosylxanthine)-5'-phosphate" RELATED [ChEBI:]
synonym: "(9-D-Ribosylxanthine)-5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Xanthylic acid" RELATED [KEGG COMPOUND:]
synonym: "XMP" RELATED [KEGG COMPOUND:]
synonym: "Xanthosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H13N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021
is_a: CHEBI:53012
relationship: is_conjugate_acid_of CHEBI:57464

[Term]
id: CHEBI:17145
name: urate D-ribonucleotide
alt_id: CHEBI:15291
alt_id: CHEBI:27217
alt_id: CHEBI:9886
def: "A purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position." []
synonym: "9-N-Ribofuranosyluric acid 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "9-Rump" RELATED [ChemIDplus:]
synonym: "8-oxoxanthosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-oxo-5'-xanthylic acid" RELATED [ChEBI:]
synonym: "7,8-dihydro-8-oxo-5'-xanthylic acid" RELATED [ChemIDplus:]
synonym: "Urate D-ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "C10H13N4O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWNXQSHHYSTFPH-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021

[Term]
id: CHEBI:16027
name: AMP
alt_id: CHEBI:40510
alt_id: CHEBI:47222
alt_id: CHEBI:13736
alt_id: CHEBI:40726
alt_id: CHEBI:13235
alt_id: CHEBI:2356
alt_id: CHEBI:40786
alt_id: CHEBI:40826
alt_id: CHEBI:22242
alt_id: CHEBI:12056
alt_id: CHEBI:13740
alt_id: CHEBI:13234
alt_id: CHEBI:22245
def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase." []
synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADENOSINE MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "fosfato de adenosina" RELATED INN [WHO MedNet:]
synonym: "adenosine-5'P" RELATED [CBN:]
synonym: "adenosine phosphate" RELATED INN [WHO MedNet:]
synonym: "5'-O-phosphonoadenosine" RELATED [CBN:]
synonym: "adenosine 5'-(dihydrogen phosphate)" RELATED [CBN:]
synonym: "PAdo" RELATED [CBN:]
synonym: "adenosine phosphate" RELATED [ChemIDplus:]
synonym: "adenosini phosphas" RELATED INN [WHO MedNet:]
synonym: "phosphate d'adenosine" RELATED INN [WHO MedNet:]
synonym: "Ado5'P" RELATED [CBN:]
synonym: "AMP" EXACT [KEGG COMPOUND:]
synonym: "Adenylic acid" RELATED [KEGG COMPOUND:]
synonym: "Adenylate" RELATED [KEGG COMPOUND:]
synonym: "5'-Adenosine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "5'-AMP" RELATED [KEGG COMPOUND:]
synonym: "5'-Adenylic acid" RELATED [KEGG COMPOUND:]
synonym: "Adenosine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37021
relationship: is_conjugate_acid_of CHEBI:456215

[Term]
id: CHEBI:35483
name: adenosine 5'-monophosphate 1-oxide
def: "A purine N-oxide that has formula C10H14N5O8P." []
synonym: "adenosine 5'-(dihydrogen phosphate) 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMP N1-oxide" RELATED [ChEBI:]
synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMCWKNMZNVBUAG-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60341

[Term]
id: CHEBI:16771
name: adenosine 5'-phosphoramidate
alt_id: CHEBI:22246
alt_id: CHEBI:13737
alt_id: CHEBI:2477
def: "The phosphoramadite analogue of AMP." []
synonym: "adenosine 5'-(hydrogen phosphoramidate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 5'-phosphoramidate" EXACT [KEGG COMPOUND:]
synonym: "C10H15N6O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDEMREUBLBGZBO-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57890
is_a: CHEBI:37773

[Term]
id: CHEBI:20853
name: AMP-sugar
synonym: "AMP-sugar" EXACT [ChEBI:]
synonym: "AMP-sugars" RELATED [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:18374
name: 1-(5-phosphoribosyl)-5'-AMP
alt_id: CHEBI:20628
alt_id: CHEBI:7354
alt_id: CHEBI:11195
alt_id: CHEBI:8166
def: "A AMP-sugar that has formula C15H23N5O14P2." []
synonym: "N1-(5-Phospho-D-ribosyl)-AMP" RELATED [KEGG COMPOUND:]
synonym: "1-(5-phospho-D-ribofuranosyl)-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-Phosphoribosyl)-AMP" RELATED [KEGG COMPOUND:]
synonym: "5-phosphoribosyl-AMP" RELATED [ChEBI:]
synonym: "N1-(5-Phospho-D-ribosyl)-AMP" RELATED [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-AMP" RELATED [KEGG COMPOUND:]
synonym: "1-(5-phosphoribosyl)-AMP" RELATED [UniProt:]
synonym: "Phosphoribosyl-AMP" RELATED [KEGG COMPOUND:]
synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTQMRTSPTLIIHM-KEOHHSTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20853
relationship: is_conjugate_acid_of CHEBI:59457

[Term]
id: CHEBI:50306
name: AMP residue
synonym: "-A-" RELATED [CBN:]
synonym: "5'-adenylic acid residue" RELATED [ChEBI:]
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53098
name: AMP 5'-end residue
def: "The 5'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53112
name: AMP 3'-end residue
def: "The 3'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:43986
name: N(6),N(6)-dimethyl-AMP
def: "Adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups." []
synonym: "N(6),N(6)-Dimethyl-[5']adenylsaeure" RELATED [ChEBI:]
synonym: "N,N-dimethyladenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE" RELATED [PDBeChem:]
synonym: "N(6),N(6)-dimethyl-[5']adenylic acid" RELATED [ChEBI:]
synonym: "N(6)-dimethyl AMP" RELATED [ChEBI:]
synonym: "N(6)-dimethyl-AMP" RELATED [ChEBI:]
synonym: "C12H18N5O7P" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWRDTHWSVNWFAZ-WOUKDFQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021

[Term]
id: CHEBI:15572
name: 2,3-dihydroxybenzoyl 5'-adenylate
alt_id: CHEBI:10846
alt_id: CHEBI:170
alt_id: CHEBI:18521
def: "An adenosine 5'-phosphate that has formula C17H18N5O10P." []
synonym: "2,3-dihydroxybenzoyl 5'-adenylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate)" RELATED [ChEBI:]
synonym: "(2,3-Dihydroxybenzoyl)adenylate" RELATED [KEGG COMPOUND:]
synonym: "C17H18N5O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULPVJDOMCRTJSN-RVXWVPLUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57417
is_a: CHEBI:37096

[Term]
id: CHEBI:2285
name: 7-(5-phospho-alpha-D-ribosyl)adenine
def: "A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase." []
synonym: "7-(5-O-phosphono-beta-D-ribofuranosyl)-7H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-alpha-D-Ribosyladenine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVOIXARBSSLBAS-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021

[Term]
id: CHEBI:2332
name: 9-(5-phosphoribofuranosyl)-6-mercaptopurine
is_a: CHEBI:37021
is_a: CHEBI:35666

[Term]
id: CHEBI:41332
name: 5'-O-[(R)-hydroxy(\{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl\}oxy)phosphoryl]adenosine
is_a: CHEBI:37021
is_a: CHEBI:47029

[Term]
id: CHEBI:44379
name: 2-aminoadenosine 5'-(dihydrogen phosphate)
is_a: CHEBI:37021

[Term]
id: CHEBI:47346
name: 6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium
is_a: CHEBI:37021
is_a: CHEBI:36683

[Term]
id: CHEBI:40291
name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine
is_a: CHEBI:20702
is_a: CHEBI:21731
is_a: CHEBI:37021

[Term]
id: CHEBI:40349
name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine
is_a: CHEBI:37021

[Term]
id: CHEBI:44086
name: 9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine
is_a: CHEBI:20702
is_a: CHEBI:37021

[Term]
id: CHEBI:45262
name: 6-deoxyinosine 5'-phosphate
alt_id: CHEBI:252762
alt_id: CHEBI:45259
alt_id: CHEBI:44670
def: "The 5'-monophosphate of 6-deoxyinosine." []
synonym: "9-(beta-D-ribofuranosyl)-9H-purine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxyinosinic acid" RELATED [ChEBI:]
synonym: "Phosphoric acid mono-((R)-3-hydroxy-4-(S)-hydroxy-5-(4R,6R)-purin-9-yl-tetrahydro-furan-2-ylmethyl) ester" RELATED [ChEMBL:]
synonym: "PURINE RIBOSIDE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H13N4O7P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCWDCZIDTUQRHK-FDDDBJFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37021

[Term]
id: CHEBI:193717
name: Phosphoric acid mono-[(2R,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
is_a: CHEBI:37021

[Term]
id: CHEBI:37038
name: purine ribonucleoside 5'-diphosphate
synonym: "purine ribonucleoside 5'-diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26396
is_a: CHEBI:26400
is_a: CHEBI:37075

[Term]
id: CHEBI:17552
name: GDP
alt_id: CHEBI:13327
alt_id: CHEBI:24448
alt_id: CHEBI:5212
alt_id: CHEBI:42738
alt_id: CHEBI:14379
def: "A purine ribonucleoside 5'-diphosphate that has formula C10H15N5O11P2." []
synonym: "guanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "GDP" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H15N5O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGWNDRXFNXRZMB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
is_a: CHEBI:37038
relationship: is_conjugate_acid_of CHEBI:58189

[Term]
id: CHEBI:38309
name: GDP-beta-S
def: "A nucleoside diphosphate analogue that has formula C10H15N5O10P2S." []
synonym: "Guanyl-5'-yl thiophosphate" RELATED [ChemIDplus:]
synonym: "Gdp(beta-S)" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-O-(2-thiodiphosphate)" RELATED [ChemIDplus:]
synonym: "guanosine 5'-(trihydrogen 3-thiodiphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N5O10P2S" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJXJXBXFIOTYHB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38310

[Term]
id: CHEBI:21169
name: GDP-sugar
synonym: "GDP-sugar" EXACT [ChEBI:]
synonym: "GDP-sugars" RELATED [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:21161
name: GDP-D-mannuronic acid
def: "A GDP-sugar that has formula C16H23N5O17P2." []
synonym: "GDP-D-mannuronic acid" EXACT [KEGG COMPOUND:]
synonym: "guanosine 5'-[3-(D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNBSDUDYNPJVCN-MVUGPJFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21169
relationship: is_conjugate_acid_of CHEBI:17466

[Term]
id: CHEBI:21167
name: GDP-hexose
synonym: "GDP-hexoses" RELATED [ChEBI:]
synonym: "GDP-hexose" EXACT [ChEBI:]
is_a: CHEBI:21169

[Term]
id: CHEBI:16097
name: GDP-6-deoxy-alpha-D-talose
alt_id: CHEBI:5218
alt_id: CHEBI:21157
alt_id: CHEBI:13331
def: "A GDP-hexose that has formula C16H25N5O15P2." []
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-6-deoxy-D-talose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-UUZHTGJLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57638
is_a: CHEBI:21167

[Term]
id: CHEBI:29062
name: GDP-glucose
alt_id: CHEBI:21166
alt_id: CHEBI:13337
synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21167

[Term]
id: CHEBI:17383
name: GDP-D-glucose
alt_id: CHEBI:13338
alt_id: CHEBI:5223
def: "A GDP-glucose that has formula C16H25N5O16P2." []
synonym: "GDP-glucose" RELATED [KEGG COMPOUND:]
synonym: "guanosine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-ZQVROCHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29062
relationship: is_conjugate_acid_of CHEBI:58127

[Term]
id: CHEBI:62254
name: GDP-alpha-D-glucose
def: "A GDP-D-glucose having alpha-configuration at the anomeric centre." []
synonym: "GDP-glucose" RELATED [KEGG COMPOUND:]
synonym: "Guanosine diphosphate glucose" RELATED [ChemIDplus:]
synonym: "guanosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDPG" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:]
synonym: "GDP-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "GDP-alpha-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "(GDP-Glc)1" RELATED [KEGG GLYCAN:]
synonym: "Guanosine diphosphoglucose" RELATED [ChemIDplus:]
synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-LRJDVEEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17383
relationship: is_conjugate_acid_of CHEBI:62230

[Term]
id: CHEBI:17009
name: GDP-L-fucose
alt_id: CHEBI:21162
alt_id: CHEBI:5221
alt_id: CHEBI:13335
def: "A GDP-hexose having L-fucose as the hexose component." []
synonym: "guanosine 5'-[3-(6-deoxy-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-L-fucose" EXACT [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-QIXZNPMTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57984
is_a: CHEBI:21167

[Term]
id: CHEBI:28530
name: GDP-4-dehydro-L-fucose
alt_id: CHEBI:5216
alt_id: CHEBI:21155
def: "A GDP-hexose compound having 6-deoxy-L-xylo-hexopyranosyl-4-ulose as the hexose fragment." []
synonym: "guanosine 5'-[3-(6-deoxy-L-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-4-oxo-L-fucose" RELATED [KEGG COMPOUND:]
synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-WAMCPPDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21167

[Term]
id: CHEBI:13332
name: GDP-beta-L-fucose
def: "The beta-anomer of GDP-L-fucose." []
synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-VJDKUWHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17009
relationship: is_conjugate_acid_of CHEBI:57273

[Term]
id: CHEBI:21168
name: GDP-mannose
synonym: "GDP-mannoses" RELATED [ChEBI:]
is_a: CHEBI:21167

[Term]
id: CHEBI:15820
name: GDP-alpha-D-mannose
alt_id: CHEBI:13333
alt_id: CHEBI:21159
alt_id: CHEBI:5225
alt_id: CHEBI:13328
alt_id: CHEBI:13340
def: "The alpha-anomer of GDP-D-mannose." []
synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine diphosphomannose" RELATED [ChemIDplus:]
synonym: "Guanosine diphosphate mannose" RELATED [ChemIDplus:]
synonym: "Guanosine pyrophosphate mannose" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:]
synonym: "GDP-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "GDPmannose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-GDJBGNAASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57527
is_a: CHEBI:21168

[Term]
id: CHEBI:17661
name: GDP-6-deoxy-alpha-D-mannose
alt_id: CHEBI:13330
alt_id: CHEBI:5217
alt_id: CHEBI:21156
def: "A GDP-sugar that has formula C16H25N5O15P2." []
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "GDP-D-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-GDJBGNAASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58224
is_a: CHEBI:21169

[Term]
id: CHEBI:16955
name: GDP-4-dehydro-6-deoxy-alpha-D-mannose
alt_id: CHEBI:5214
alt_id: CHEBI:13329
alt_id: CHEBI:21153
def: "A GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion." []
synonym: "Gdp-4-keto-6-deoxymannose" RELATED [ChemIDplus:]
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine diphosphate-4-keto-6-deoxy-D-mannose" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester" RELATED [ChemIDplus:]
synonym: "GDP-4-oxo-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-D-talose" RELATED [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-D-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "GDP-4-keto-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57964
is_a: CHEBI:21169

[Term]
id: CHEBI:21164
name: GDP-L-mannose
def: "A GDP-mannose that has formula C16H25N5O16P2." []
synonym: "guanosine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-IDFCXPBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21168

[Term]
id: CHEBI:27719
name: GDP-4-dehydro-6-deoxy-L-mannose
alt_id: CHEBI:21154
alt_id: CHEBI:5215
def: "A GDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar component." []
synonym: "guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-OSLYQTMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21169

[Term]
id: CHEBI:27886
name: GDP-6-deoxy-L-mannose
alt_id: CHEBI:5219
alt_id: CHEBI:21158
def: "A GDP-sugar having 6-deoxy-L-mannose as the sugar component." []
synonym: "GDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-L-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-IDFCXPBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21169

[Term]
id: CHEBI:35245
name: GDP-galactose
synonym: "guanosine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21167

[Term]
id: CHEBI:18038
name: GDP-L-galactose
alt_id: CHEBI:13336
alt_id: CHEBI:5222
alt_id: CHEBI:21163
def: "A GDP-galactose where the galactose moiety has L-configuration." []
synonym: "guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-L-galactose" EXACT [KEGG COMPOUND:]
synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-QIXZNPMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35245
relationship: is_conjugate_acid_of CHEBI:58355

[Term]
id: CHEBI:42660
name: GDP-beta-L-galactose
def: "A GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment." []
synonym: "GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE" RELATED [PDBeChem:]
synonym: "guanosine 5'-diphospho-beta-L-galactopyranoside" RELATED [ChEBI:]
synonym: "guanosine 5'-[3-(beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-JGQUBWHWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61454
is_a: CHEBI:18038

[Term]
id: CHEBI:35246
name: GDP-D-galactose
synonym: "guanosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7+,8-,9+,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-IXDFUAJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35245

[Term]
id: CHEBI:28439
name: GDP-3,6-dideoxy-D-galactose
alt_id: CHEBI:21152
alt_id: CHEBI:5213
def: "A GDP-sugar having 3,6-dideoxy-D-galactose as the sugar component." []
synonym: "guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRUFZTGABLSDFG-GMUPKBRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21169

[Term]
id: CHEBI:59969
name: GDP-D-glycero-alpha-D-manno-heptose
def: "A GDP-sugar in which the sugar component is D-glycero-alpha-D-manno-heptose." []
synonym: "guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N5O17P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRUXIQZFNLQZQA-LNASZZQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21169
relationship: is_conjugate_acid_of CHEBI:59971

[Term]
id: CHEBI:17808
name: IDP
alt_id: CHEBI:19270
alt_id: CHEBI:5848
alt_id: CHEBI:13371
alt_id: CHEBI:43252
def: "An inosine phosphate that has formula C10H14N4O11P2." []
synonym: "inosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inosine 5'-pyrophosphate" RELATED [ChemIDplus:]
synonym: "2'-inosine-5'-diphosphate" RELATED [ChEBI:]
synonym: "IDP" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inosine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "INOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H14N4O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPXZQMKKFWMMGK-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37038
relationship: is_conjugate_acid_of CHEBI:58280
is_a: CHEBI:24843

[Term]
id: CHEBI:16761
name: ADP
alt_id: CHEBI:13222
alt_id: CHEBI:2342
alt_id: CHEBI:40553
alt_id: CHEBI:22244
def: "A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase." []
synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus:]
synonym: "H3adp" RELATED [IUPAC:]
synonym: "ADP" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37038
relationship: is_conjugate_acid_of CHEBI:456216

[Term]
id: CHEBI:15346
name: coenzyme A
alt_id: CHEBI:741566
alt_id: CHEBI:23355
alt_id: CHEBI:13298
alt_id: CHEBI:13294
alt_id: CHEBI:41597
alt_id: CHEBI:13295
alt_id: CHEBI:3771
alt_id: CHEBI:41631
def: "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit." []
synonym: "HSCoA" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI:]
synonym: "Coenzym A" RELATED [ChEBI:]
synonym: "CoASH" RELATED [ChEBI:]
synonym: "COENZYME A" EXACT [PDBeChem:]
synonym: "Koenzym A" RELATED [ChEBI:]
synonym: "CoA" RELATED [KEGG COMPOUND:]
synonym: "Coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "CoA-SH" RELATED [KEGG COMPOUND:]
synonym: "C21H36N7O16P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37240
relationship: is_conjugate_acid_of CHEBI:57287

[Term]
id: CHEBI:15483
name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
alt_id: CHEBI:1521
alt_id: CHEBI:11811
alt_id: CHEBI:20040
alt_id: CHEBI:11810
def: "The S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C32H52N7O20P3S" RELATED FORMULA [ChEBI:]
synonym: "C32H52N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATTJZXQHBIJXLV-AWVQIHIZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57341
is_a: CHEBI:24333

[Term]
id: CHEBI:15531
name: malonyl-CoA
alt_id: CHEBI:14565
alt_id: CHEBI:25135
alt_id: CHEBI:6661
alt_id: CHEBI:43979
def: "The S-malonyl derivative of coenzyme A." []
synonym: "Coenzyme A, S-(hydrogen propanedioate)" RELATED [ChemIDplus:]
synonym: "S-(Hydrogen malonyl)coenzyme A" RELATED [ChemIDplus:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Malonyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "Malonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C24H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTYOQGRJFJAKNA-DVVLENMVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57384
is_a: CHEBI:25136

[Term]
id: CHEBI:15465
name: (R)-methylmalonyl-CoA
alt_id: CHEBI:313
alt_id: CHEBI:10976
alt_id: CHEBI:18654
def: "The (R)-enantiomer of methylmalonyl-CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "METHYLMALONYL-COENZYME A" RELATED [PDBeChem:]
synonym: "(R)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(R)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(R)-3-Oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-AGCMQPJKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57326
is_a: CHEBI:16625

[Term]
id: CHEBI:15466
name: (S)-methylmalonyl-CoA
alt_id: CHEBI:384
alt_id: CHEBI:43874
alt_id: CHEBI:11068
alt_id: CHEBI:18742
alt_id: CHEBI:11038
def: "The (S)-enantiomer of methylmalonyl-CoA." []
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-Methylmalonyl-coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-IBNUZSNCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57327
is_a: CHEBI:16625

[Term]
id: CHEBI:1373
name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA
is_a: CHEBI:46969

[Term]
id: CHEBI:62204
name: S-alkyl-CoA
def: "An alkyl sulfide consisting of coenzyme A carrying an S-alkyl substituent." []
synonym: "alkyl-CoA" RELATED [ChEBI:]
synonym: "S-alkyl-coenzyme A" RELATED [ChEBI:]
synonym: "alkyl-coenzyme A" RELATED [ChEBI:]
synonym: "CoA thioether" RELATED [ChEBI:]
synonym: "coenzyme A thioether" RELATED [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:22327

[Term]
id: CHEBI:27874
name: 3-hydroxy-3-methylbutyl-CoA
alt_id: CHEBI:20072
alt_id: CHEBI:1544
def: "An S-alkyl-CoA having 3-hydroxy-3-methylbutyl as the S-alkyl component." []
synonym: "3-hydroxyisovaleryl-CoA" RELATED [ChEBI:]
synonym: "3-hydroxy-3-methylbutyl coenzyme A" RELATED [ChEBI:]
synonym: "3-hydroxyisovaleryl-coenzyme A" RELATED [ChEBI:]
synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyisopentyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxyisopentyl coenzyme A" RELATED [KEGG COMPOUND:]
synonym: "C26H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WARAAVQLBVQAKL-DJVIHCHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62204

[Term]
id: CHEBI:22736
name: benzoyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:23136
name: chlorobenzoyl-CoA
is_a: CHEBI:22736
is_a: CHEBI:36683

[Term]
id: CHEBI:23698
name: dichlorobenzoyl-CoA
is_a: CHEBI:23136

[Term]
id: CHEBI:24072
name: fluorobenzoyl-CoA
is_a: CHEBI:22736
is_a: CHEBI:37143

[Term]
id: CHEBI:24678
name: hydroxybenzoyl-CoA
is_a: CHEBI:22736

[Term]
id: CHEBI:23253
name: cinnamoyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:24690
name: hydroxycinnamoyl-CoAs
is_a: CHEBI:23253

[Term]
id: CHEBI:16161
name: CoA-disulfide
alt_id: CHEBI:3772
alt_id: CHEBI:13296
alt_id: CHEBI:20880
def: "An organic disulfide obtained via oxidative dimerisation of coenzyme A." []
synonym: "(CoA)2" RELATED [ChEBI:]
synonym: "CoA disulfide" RELATED [ChEBI:]
synonym: "Coenzyme A disulfide" RELATED [ChemIDplus:]
synonym: "C42H70N14O32P6S2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAISMNQCMHVVLO-ODFVJXNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:62209
is_a: CHEBI:15346

[Term]
id: CHEBI:15468
name: 3'-dephospho-CoA
alt_id: CHEBI:4436
alt_id: CHEBI:41614
alt_id: CHEBI:23642
alt_id: CHEBI:11793
alt_id: CHEBI:14124
def: "An adenosine 5'-phosphate that has formula C21H35N7O13P2S." []
synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dephospho-CoA" RELATED [KEGG COMPOUND:]
synonym: "C21H35N7O13P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
relationship: is_conjugate_acid_of CHEBI:57328

[Term]
id: CHEBI:23869
name: dodecenoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:24311
name: glutaconyl-1-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:24333
name: glutaryl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:24544
name: hexadecanoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:21263
name: L-cysteine coenzyme A disulfide
is_a: CHEBI:15346

[Term]
id: CHEBI:25894
name: pentanoyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:25981
name: phenylacetyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:26114
name: phytanoyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:26132
name: pimeloyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:26296
name: propanoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:20081
name: 3-hydroxypropionyl-CoA
is_a: CHEBI:26296

[Term]
id: CHEBI:28673
name: 3-Oxopropionyl-CoA
alt_id: CHEBI:20181
alt_id: CHEBI:1652
is_a: CHEBI:26296

[Term]
id: CHEBI:25336
name: methylpropanoyl-CoA
is_a: CHEBI:26296

[Term]
id: CHEBI:15481
name: 3-hydroxy-2-methylpropanoyl-CoA
alt_id: CHEBI:20036
alt_id: CHEBI:11806
alt_id: CHEBI:1517
def: "A methylpropanoyl-CoA that has formula C25H42N7O18P3S." []
synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-2-methylpropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-2-methylpropionyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [ChEBI:]
synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-MIZDRFBCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57340
is_a: CHEBI:25336

[Term]
id: CHEBI:25136
name: malonyl-CoAs
is_a: CHEBI:25336

[Term]
id: CHEBI:25320
name: methylmalonyl-CoAs
is_a: CHEBI:25136

[Term]
id: CHEBI:16625
name: methylmalonyl-CoA
alt_id: CHEBI:14604
alt_id: CHEBI:19683
alt_id: CHEBI:6882
def: "A member of the methylmalonyl-CoAs that has formula C25H40N7O19P3S." []
synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-3-oxopropanoyl-CoAs" RELATED [ChEBI:]
synonym: "2-methylmalonyl-CoA" RELATED [ChEBI:]
synonym: "methylmalonyl coenzyme A" RELATED [ChEBI:]
synonym: "2-Methylmalonyl-CoA" RELATED [KEGG COMPOUND:]
synonym: "Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Methylmalonyl coemzyme A" RELATED [KEGG COMPOUND:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [ChEBI:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59916
is_a: CHEBI:25320

[Term]
id: CHEBI:26302
name: propenoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:26899
name: tetradecanoyls-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:27009
name: tinapoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:35239
name: ADP-sugar
alt_id: CHEBI:13228
alt_id: CHEBI:20845
alt_id: CHEBI:20851
synonym: "ADP-sugar" EXACT [UniProt:]
synonym: "ADP-sugars" RELATED [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:17193
name: ADP-aldose
alt_id: CHEBI:13229
alt_id: CHEBI:2348
synonym: "ADP-aldoses" RELATED [ChEBI:]
synonym: "ADPaldose" RELATED [UniProt:]
synonym: "ADP-aldose" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35239

[Term]
id: CHEBI:15751
name: ADP alpha-D-glucoside
alt_id: CHEBI:40615
alt_id: CHEBI:20846
alt_id: CHEBI:13230
alt_id: CHEBI:2349
def: "An ADP-aldose having alpha-D-glucopyranose as the sugar moiety." []
synonym: "ADP-glucose" RELATED [KEGG COMPOUND:]
synonym: "Adenosine pyrophosphateglucose" RELATED [ChemIDplus:]
synonym: "Adenosine diphosphate glucose" RELATED [ChemIDplus:]
synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADPG" RELATED [ChemIDplus:]
synonym: "Adenosine diphosphoglucose" RELATED [KEGG COMPOUND:]
synonym: "ADPglucose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17193
is_a: CHEBI:22390
relationship: is_conjugate_acid_of CHEBI:57498

[Term]
id: CHEBI:20847
name: ADP-glycero-D-manno-heptose
synonym: "adenine 5'-[3-(glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17193

[Term]
id: CHEBI:16693
name: ADP-D-glycero-D-manno-heptose
alt_id: CHEBI:20842
alt_id: CHEBI:2343
alt_id: CHEBI:13223
def: "A ADP-glycero-D-manno-heptose that has formula C17H27N5O16P2." []
synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-D-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:]
synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-RQWOTHMISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57863
is_a: CHEBI:20847

[Term]
id: CHEBI:59966
name: ADP-D-glycero-beta-D-manno-heptose
def: "The beta-anomer of ADP-D-glycero-D-manno-heptose." []
synonym: "adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-FQBROAFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16693
relationship: is_conjugate_acid_of CHEBI:59967

[Term]
id: CHEBI:15915
name: ADP-L-glycero-D-manno-heptose
alt_id: CHEBI:13226
alt_id: CHEBI:20844
alt_id: CHEBI:2347
def: "An ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion." []
synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-L-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:]
synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-XRLZOAFQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57564
is_a: CHEBI:20847

[Term]
id: CHEBI:61530
name: ADP-L-glycero-beta-D-manno-heptose
def: "An ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose." []
synonym: "adenine 5'-[3-(L-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-DTBZDYEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15915
relationship: is_conjugate_acid_of CHEBI:61506

[Term]
id: CHEBI:28845
name: ADP-alpha-D-mannose
alt_id: CHEBI:2350
alt_id: CHEBI:20848
def: "A ADP-aldose that has formula C16H25N5O15P2." []
synonym: "adenosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "APD-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "ADPmannose" RELATED [KEGG COMPOUND:]
synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPZSXYXPSUOPY-RYRBFGMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17193

[Term]
id: CHEBI:40004
name: ADP-(3-O-acetyl-D-lyxose)
is_a: CHEBI:17193

[Term]
id: CHEBI:16864
name: D-ribofuranosyl-ADP
alt_id: CHEBI:13224
alt_id: CHEBI:2344
alt_id: CHEBI:20843
def: "An ADP-aldose having ribose as the aldose fragment." []
synonym: "adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-D-ribose" RELATED [KEGG COMPOUND:]
synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDMADEZQMYCSNO-TYASJMOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17193
relationship: is_conjugate_acid_of CHEBI:57931

[Term]
id: CHEBI:37463
name: ADP-D-ribose 2'-phosphate
alt_id: CHEBI:2352
alt_id: CHEBI:20849
def: "A ADP-aldose that has formula C15H24N5O17P3." []
synonym: "2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine diphosphate ribose" RELATED [ChemIDplus:]
synonym: "ADPribose 2'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "ADP-ribose 2'-phosphate" RELATED [ChEBI:]
synonym: "C15H24N5O17P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCOLIMYIUOUURJ-TYASJMOZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58673
is_a: CHEBI:17193

[Term]
id: CHEBI:16960
name: ADP-D-ribose
alt_id: CHEBI:20850
alt_id: CHEBI:2351
alt_id: CHEBI:13231
alt_id: CHEBI:40752
alt_id: CHEBI:32889
def: "A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component." []
synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" RELATED [ChemIDplus:]
synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:]
synonym: "ADP-riboses" RELATED [ChEBI:]
synonym: "ADPribose" RELATED [KEGG COMPOUND:]
synonym: "ribose adenosinediphosphate" RELATED [DrugBank:]
synonym: "adenosine diphosphate ribose" RELATED [ChemIDplus:]
synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" RELATED [ChemIDplus:]
synonym: "ADP-Rib" RELATED [ChEBI:]
synonym: "AdoPPRib" RELATED [ChEBI:]
synonym: "(Rib5)ppA" RELATED [ChEBI:]
synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 5'-diphosphoribose" RELATED [ChemIDplus:]
synonym: "A5'pp5Rib" RELATED [ChEBI:]
synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" RELATED [ChemIDplus:]
synonym: "ADP ribose" RELATED [ChemIDplus:]
synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRNWOUGRCWSEMX-TYASJMOZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57967
is_a: CHEBI:25609

[Term]
id: CHEBI:61151
name: poly-ADP-D-ribose
def: "A biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds." []
synonym: "pADPr" RELATED [SUBMITTER:]
synonym: "C30H44N10O27P4.(C15H21N5O13P2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33694

[Term]
id: CHEBI:40454
name: [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP
def: "A purine ribonucleoside 5'-diphosphate that has formula C15H24N6O12P2." []
synonym: "5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE" RELATED [PDBeChem:]
synonym: "adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol" RELATED [ChEBI:]
synonym: "adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24N6O12P2" RELATED FORMULA [PDBeChem:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDQDTBCXPOIQGT-UHNJQBFTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37038
is_a: CHEBI:46776

[Term]
id: CHEBI:44310
name: 3'-O-phosphono-ADP-[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacosane]
is_a: CHEBI:47784
is_a: CHEBI:37409
is_a: CHEBI:37038
is_a: CHEBI:37009

[Term]
id: CHEBI:10048
name: XDP
def: "A purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase." []
synonym: "xanthosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N4O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMOPVQQBWLGDOD-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53012
is_a: CHEBI:37038
relationship: is_conjugate_acid_of CHEBI:59884

[Term]
id: CHEBI:37045
name: purine ribonucleoside 5'-triphosphate
synonym: "purine ribonucleoside 5'-triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26398
is_a: CHEBI:26400
is_a: CHEBI:37076

[Term]
id: CHEBI:27529
name: P(1),P(2)-bis(5'-adenosyl)  triphosphate
alt_id: CHEBI:7873
alt_id: CHEBI:21996
def: "A purine ribonucleoside 5'-triphosphate compond having 5'adenosyl residues at the P(1)- and P(2)-positions." []
synonym: "P(1),P(2)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "P1,P2-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARWCWVFBZSAGRB-UWWQKWQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37045

[Term]
id: CHEBI:27775
name: P(1),P(3)-bis(5'-adenosyl)  triphosphate
alt_id: CHEBI:7874
alt_id: CHEBI:12728
alt_id: CHEBI:21997
def: "A purine ribonucleoside 5'-triphosphate that has formula C20H27N10O16P3." []
synonym: "Diadenosine triphosphate" RELATED [ChemIDplus:]
synonym: "P(1),P(3)-bis(5'-adenosyl)  trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine(3)triphosphate adenosine" RELATED [ChemIDplus:]
synonym: "A(5')p3(5')A" RELATED [CBN:]
synonym: "Ap3A" RELATED [ChemIDplus:]
synonym: "adenosine(5')triphospho(5')adenosine" RELATED [CBN:]
synonym: "P1,P3-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:]
synonym: "ApppA" RELATED [KEGG COMPOUND:]
synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCICUPZZLIQAPA-XPWFQUROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:58529

[Term]
id: CHEBI:16039
name: ITP
alt_id: CHEBI:5851
alt_id: CHEBI:19272
alt_id: CHEBI:13374
def: "The inosine phosphate that has a triphosphate group at the 5'-position." []
synonym: "inosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O(5')-(tetrahydroxytriphosphoryl)inosine" RELATED [ChEBI:]
synonym: "Inosine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "ITP" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inosine tripolyphosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-inosine-5'-triphosphate" RELATED [ChEBI:]
synonym: "C10H15N4O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAEJPQIATWHALX-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:57614
relationship: is_conjugate_acid_of CHEBI:61402
is_a: CHEBI:24843

[Term]
id: CHEBI:62907
name: ethyl-ITP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol." []
synonym: "inosine 5'-(P(3)-ethyl trihydrogen triphosphate)" RELATED [ChEBI:]
synonym: "ethyl inosine triphosphate" RELATED [ChEBI:]
synonym: "gamma-ethyl inosine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl inosine triphosphate" RELATED [ChEBI:]
synonym: "monoethyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "C12H19N4O14P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N4O14P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(17)9(18)12(28-6)16-5-15-7-10(16)13-4-14-11(7)19/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,13,14,19)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNWFDFGDCIOJBQ-WOUKDFQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:17851
name: m(7)G(5')pppAm
alt_id: CHEBI:14545
alt_id: CHEBI:25101
alt_id: CHEBI:10591
is_a: CHEBI:37045

[Term]
id: CHEBI:27746
name: m(7)G(5')pppAn
alt_id: CHEBI:25102
alt_id: CHEBI:10592
is_a: CHEBI:37045

[Term]
id: CHEBI:28166
name: m(7)G(5')pppGn
alt_id: CHEBI:25103
alt_id: CHEBI:10593
is_a: CHEBI:37045

[Term]
id: CHEBI:15422
name: ATP
alt_id: CHEBI:40938
alt_id: CHEBI:10789
alt_id: CHEBI:22249
alt_id: CHEBI:10841
alt_id: CHEBI:13236
alt_id: CHEBI:2359
def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O13P3." []
synonym: "H4atp" RELATED [IUPAC:]
synonym: "Adenosine triphosphate" RELATED [ChemIDplus:]
synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "ATP" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:57299

[Term]
id: CHEBI:27782
name: 3'-dehydro-ATP
alt_id: CHEBI:19853
alt_id: CHEBI:1350
def: "A ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate." []
synonym: "9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl-3-ulose]-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-keto-ATP" RELATED [ChEBI:]
synonym: "3'-dehydro-adenosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "3'-Keto-3'-deoxy-ATP" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWVQEFBZTUVQKH-XMRAEQSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26561

[Term]
id: CHEBI:27575
name: adenosine 5'-[gamma-thio]triphosphate
alt_id: CHEBI:2476
alt_id: CHEBI:34527
alt_id: CHEBI:40964
alt_id: CHEBI:40663
alt_id: CHEBI:22243
def: "A nucleoside triphosphate analogue that has formula C10H16N5O12P3S." []
synonym: "Adenosine 5'-(3-thio)triphosphate" RELATED [ChemIDplus:]
synonym: "Adenosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:]
synonym: "(gamma-S)ATP" RELATED [ChemIDplus:]
synonym: "gamma-Thio-ATP" RELATED [ChemIDplus:]
synonym: "ATP-gammaS" RELATED [ChEBI:]
synonym: "5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 5'-(gamma-thio)triphosphate" RELATED [KEGG COMPOUND:]
synonym: "ATP-gamma-S" RELATED [KEGG COMPOUND:]
synonym: "Adenosine 5-O-(3-thiotriphophate)" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" RELATED [PDBeChem:]
synonym: "C10H16N5O12P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLTUCYMLOPLUHL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:20855
name: ATP-sugar
synonym: "ATP-sugars" RELATED [ChEBI:]
synonym: "ATP-sugar" EXACT [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:20629
name: 5-phosphoribosyl-ATP
synonym: "5-phosphoribosyl-ATPs" RELATED [ChEBI:]
synonym: "(5-phosphoribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N5O20P4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:20855

[Term]
id: CHEBI:18263
name: 1-(5-phospho-D-ribosyl)-ATP
alt_id: CHEBI:11196
alt_id: CHEBI:8167
alt_id: CHEBI:11192
alt_id: CHEBI:18970
def: "A 5-phosphoribosyl-ATP that has formula C15H25N5O20P4." []
synonym: "1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoribosyl-ATP" RELATED [KEGG COMPOUND:]
synonym: "N1-(5-Phospho-D-ribosyl)-ATP" RELATED [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-ATP" RELATED [KEGG COMPOUND:]
synonym: "1-(5-phospho-D-ribosyl)-ATP" EXACT [ChEBI:]
synonym: "N1-(5-phospho-D-ribosyl)-ATP" RELATED [ChEBI:]
synonym: "C15H25N5O20P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKNHJBVBFHDXGR-MRUDJCSFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58424
is_a: CHEBI:20629

[Term]
id: CHEBI:50104
name: TNP-ATP
def: "An oxaspiro compound that is the sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid." []
synonym: "2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "2',3'-O-(2,4,6-trinitrophenyl)-ATP" RELATED [ChEBI:]
synonym: "2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate" RELATED [ChEBI:]
synonym: "2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17N8O19P3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSFVPALDDWRTFF-DIBLVGDCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:50105
is_a: CHEBI:35716
is_a: CHEBI:59779
is_a: CHEBI:37948

[Term]
id: CHEBI:62910
name: ethyl-ATP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol." []
synonym: "triphosphoric acid 1-adenosin-5'-yl ester 3-ethyl ester" RELATED [ChEBI:]
synonym: "ethyl adenosine triphosphate" RELATED [ChEBI:]
synonym: "gamma-ethyl adenosine triphosphate" RELATED [ChEBI:]
synonym: "O(5')-(3-ethoxy-1,2,3-trihydroxy[1]triphosphoryl)adenosine" RELATED [ChEBI:]
synonym: "monoethyl adenosine-triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl adenosine triphosphate" RELATED [ChEBI:]
synonym: "adenosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISCLZDJGLPCZAS-WOUKDFQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:52316
name: cordycepin triphosphate
def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." []
synonym: "3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CoTP" RELATED [ChEBI:]
synonym: "3'-Deoxyadenosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "C10H16N5O12P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLIHPCYXRYQPSD-BAJZRUMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37045

[Term]
id: CHEBI:10049
name: XTP
def: "The xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group." []
synonym: "XTP" EXACT [KEGG COMPOUND:]
synonym: "O(5')-(tetrahydroxytriphosphoryl)xanthosine" RELATED [ChEBI:]
synonym: "xanthosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthosine triphosphate" RELATED [ChemIDplus:]
synonym: "Xanthosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "triphopsphoric acid 1-xanthosin-5'-yl ester" RELATED [ChEBI:]
synonym: "C10H15N4O15P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37045
is_a: CHEBI:53012
relationship: is_conjugate_acid_of CHEBI:59885

[Term]
id: CHEBI:62906
name: ethyl-XTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol." []
synonym: "gamma-ethyl xanthosine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl xanthosine triphosphate" RELATED [ChEBI:]
synonym: "monoethyl xanthosine-triphosphate" RELATED [ChEBI:]
synonym: "ethyl xanthosine triphosphate" RELATED [ChEBI:]
synonym: "xanthosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19N4O15P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N4O15P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(17)8(18)11(29-5)16-4-13-6-9(16)14-12(20)15-10(6)19/h4-5,7-8,11,17-18H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,19,20)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSNTYBYSGWMCKU-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:237958
name: (\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato\}oxy)(phosphonatooxy)phosphinate
is_a: CHEBI:37096
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:57299

[Term]
id: CHEBI:15996
name: GTP
alt_id: CHEBI:13342
alt_id: CHEBI:24451
alt_id: CHEBI:42934
alt_id: CHEBI:5234
def: "A guanosine 5'-phosphate that has formula C10H16N5O14P3." []
synonym: "guanosine triphosphate" RELATED [ChemIDplus:]
synonym: "H4gtp" RELATED [ChEBI:]
synonym: "5'-GTP" RELATED [ChemIDplus:]
synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus:]
synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "Guanosine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "GTP" EXACT [KEGG COMPOUND:]
synonym: "C10H16N5O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:57600
is_a: CHEBI:37045

[Term]
id: CHEBI:43000
name: guanosine 5'-[gamma-thio]triphosphate
alt_id: CHEBI:5235
alt_id: CHEBI:42996
def: "A nucleoside triphosphate analogue that has formula C10H16N5O13P3S." []
synonym: "GTP-gamma-S" RELATED [ChEBI:]
synonym: "GTP gamma S" RELATED [ChemIDplus:]
synonym: "guanosine 5'-(tetrahydrogen 5-thiotriphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GTP-gamma-S" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-(gamma-S)triphosphate" RELATED [ChemIDplus:]
synonym: "gamma-Thio-GTP" RELATED [ChEBI:]
synonym: "5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H16N5O13P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOFLBQFBSOEHOG-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:50210
name: 7-methyl-GTP
def: "A guanosine 5'-phosphate that has formula C11H18N5O14P3." []
synonym: "7-methylguanosine triphosphate" RELATED [ChemIDplus:]
synonym: "m(7)GTP" RELATED [ChemIDplus:]
synonym: "7-methylguanosine 5'-triphosphate" RELATED [ChemIDplus:]
synonym: "7-methylguanosine 5'-(trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKVRNHPCAOHRSI-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
relationship: is_conjugate_base_of CHEBI:50226

[Term]
id: CHEBI:62908
name: ethyl-GTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol." []
synonym: "gamma-monoethyl guanosine triphosphate" RELATED [ChEBI:]
synonym: "guanosine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-ethyl guanosine triphosphate" RELATED [ChEBI:]
synonym: "ethyl guanosine triphosphate" RELATED [ChEBI:]
synonym: "monoethyl guanosine-triphosphate" RELATED [ChEBI:]
synonym: "C12H20N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20N5O14P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(18)8(19)11(29-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H3,13,15,16,20)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBYKUCPYDXEFEZ-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:37067
name: purine ribonucleoside 5'-tetraphosphate
synonym: "purine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37063
is_a: CHEBI:26400
is_a: CHEBI:37077

[Term]
id: CHEBI:18334
name: adenosine 5'-(pentahydrogen tetraphosphate)
alt_id: CHEBI:13738
alt_id: CHEBI:22248
alt_id: CHEBI:2478
def: "A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase." []
synonym: "adenosine 5'-(pentahydrogen tetraphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 5'-tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "Adenosine tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H17N5O16P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWMWAMFHUSTZTA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37067
relationship: is_conjugate_acid_of CHEBI:58450

[Term]
id: CHEBI:17422
name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate
alt_id: CHEBI:12729
alt_id: CHEBI:21998
alt_id: CHEBI:7875
alt_id: CHEBI:12726
def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-adenosyl residues at the P(1)- and P(4)-positions." []
synonym: "adenosine(5')tetraphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(ppA)2" RELATED [CBN:]
synonym: "bis(5'-adenylyl) diphosphate" RELATED [CBN:]
synonym: "A(5')p4(5')A" RELATED [CBN:]
synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "AppppA" RELATED [KEGG COMPOUND:]
synonym: "C20H28N10O19P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOAHKNVSNCMZGQ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37067
relationship: is_conjugate_acid_of CHEBI:58141

[Term]
id: CHEBI:15883
name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate
alt_id: CHEBI:12730
alt_id: CHEBI:12727
alt_id: CHEBI:21999
alt_id: CHEBI:7876
def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions." []
synonym: "P(1),P(4)-bis(5'-guanosyl) tetrahydrogen tetraphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "G(5')p4(5')G" RELATED [CBN:]
synonym: "(ppG)2" RELATED [CBN:]
synonym: "GP4G" RELATED [ChemIDplus:]
synonym: "bis(guanylyl) diphosphate" RELATED [CBN:]
synonym: "guanosine(5')tetraphospho(5')guanosine" RELATED [CBN:]
synonym: "Diguanosine tetraphosphate" RELATED [ChemIDplus:]
synonym: "P1,P4-bis(5'-guanosyl) tetraphosphate" RELATED [ChEBI:]
synonym: "P1,P4-Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "GppppG" RELATED [KEGG COMPOUND:]
synonym: "C20H28N10O21P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLGWXCQXRSSQPO-MHARETSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
is_a: CHEBI:37067
relationship: is_conjugate_acid_of CHEBI:57553

[Term]
id: CHEBI:28505
name: inosine 5'-tetraphosphate
alt_id: CHEBI:24842
alt_id: CHEBI:5928
is_a: CHEBI:37067
is_a: CHEBI:24843

[Term]
id: CHEBI:28400
name: P(1),P(4)-bis(5'-xanthosyl) tetraphosphate
alt_id: CHEBI:22001
alt_id: CHEBI:7878
def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions." []
synonym: "xanthosine(5')tetraphospho(5')xanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "P1,P4-Bis(5'-xanthosyl) tetraphosphate" RELATED [KEGG COMPOUND:]
synonym: "XppppX" RELATED [KEGG COMPOUND:]
synonym: "C20H26N8O23P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNTZPNDMKHCLNV-MHARETSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37067
is_a: CHEBI:53012

[Term]
id: CHEBI:52968
name: P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate
def: "A purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position." []
synonym: "A(5')p4(5')G" RELATED [IUPAC:]
synonym: "adenosine(5')tetraphospho(5')guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28N10O20P4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJXJAXXRDJWRCR-INFSMZHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37067
is_a: CHEBI:37096
is_a: CHEBI:37121

[Term]
id: CHEBI:61295
name: guanyl ribonucleotide
def: "A purine ribonucleotide where the purine is guanine." []
synonym: "guanine ribonucleotide" RELATED [SUBMITTER:]
is_a: CHEBI:26400
is_a: CHEBI:61292

[Term]
id: CHEBI:24455
name: guanosine phosphate
synonym: "guanosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:24458
is_a: CHEBI:61295

[Term]
id: CHEBI:37120
name: guanosine 3'-phosphate
synonym: "guanosine 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:24455

[Term]
id: CHEBI:37121
name: guanosine 5'-phosphate
synonym: "guanosine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:24455

[Term]
id: CHEBI:50226
name: 7-methyl-GTP(1+)
def: "A guanosine 5'-phosphate that has formula C11H19N5O14P3." []
synonym: "7-methylguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H19N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKVRNHPCAOHRSI-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:50210

[Term]
id: CHEBI:2479
name: adenosylcobinamide guanosyl diphosphate
synonym: "Adenosine-GDP-cobinamide" RELATED [KEGG COMPOUND:]
synonym: "Adenosylcobinamide-GDP" RELATED [KEGG COMPOUND:]
synonym: "C68H97CoN21O21P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:60487

[Term]
id: CHEBI:16690
name: guanosine 3'-diphosphate 5'-triphosphate
alt_id: CHEBI:14378
alt_id: CHEBI:24446
alt_id: CHEBI:5566
alt_id: CHEBI:14382
def: "A guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position." []
synonym: "guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine pentaphosphate" RELATED [ChemIDplus:]
synonym: "Guanosine 5'-triphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3'-diphosphate 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C10H18N5O20P5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCPMACXZAITQAX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37124
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:60028

[Term]
id: CHEBI:37124
name: guanosine bisphosphate
synonym: "guanosine bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:24455
is_a: CHEBI:61078
is_a: CHEBI:61079

[Term]
id: CHEBI:17633
name: guanosine 3',5'-bis(diphosphate)
alt_id: CHEBI:14376
alt_id: CHEBI:42747
alt_id: CHEBI:24445
alt_id: CHEBI:14380
alt_id: CHEBI:5565
def: "A guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions." []
synonym: "guanosine 3',5'-bis(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GUANOSINE-5',3'-TETRAPHOSPHATE" RELATED [PDBeChem:]
synonym: "Guanosine 5'-diphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3'-diphosphate 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3',5'-bis(diphosphate)" EXACT [KEGG COMPOUND:]
synonym: "C10H17N5O17P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUFLLCUFNHESEH-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37124
relationship: is_conjugate_acid_of CHEBI:58215

[Term]
id: CHEBI:49537
name: c-di-GMP
alt_id: CHEBI:49535
alt_id: CHEBI:47036
def: "A cyclic purine dinucleotide that has formula C20H24N10O14P2." []
synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [ChEBI:]
synonym: "cyclic dinucleotide di-GMP" RELATED [ChEBI:]
synonym: "bis(3',5')-cyclic diguanylic acid" RELATED [ChemIDplus:]
synonym: "c-(GpGp)" RELATED [ChemIDplus:]
synonym: "guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide" RELATED [ChemIDplus:]
synonym: "cyclic-bis(3',5')diguanylic acid" RELATED [ChemIDplus:]
synonym: "3',5'-cyclic di-GMP" RELATED [ChEBI:]
synonym: "cyclic diguanylic acid" RELATED [ChemIDplus:]
synonym: "cyclic-bis(3'->5') dimeric GMP" RELATED [IUBMB:]
synonym: "bis-(3'-5')-cyclic dimeric guanosine monophosphate" RELATED [ChEBI:]
synonym: "cGpGp" RELATED [ChemIDplus:]
synonym: "cyclic di-GMP" RELATED [ChEBI:]
synonym: "9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic di-3',5'-guanylic acid" RELATED [UniProt:]
synonym: "C20H24N10O14P2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKFDLKSEZWEFGL-MHARETSRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58805
is_a: CHEBI:61295
is_a: CHEBI:47037

[Term]
id: CHEBI:61296
name: adenyl ribonucleotide
def: "A purine riboncleotide where adenine is the purine." []
synonym: "adenine ribonucleotide" RELATED [SUBMITTER:]
is_a: CHEBI:26400
is_a: CHEBI:61293

[Term]
id: CHEBI:22256
name: adenosine phosphate
synonym: "adenosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:22260
is_a: CHEBI:61296

[Term]
id: CHEBI:22251
name: adenosine bisphosphate
synonym: "adenosine bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:22256
is_a: CHEBI:61078
is_a: CHEBI:61079

[Term]
id: CHEBI:28355
name: adenosine 2',5'-bisphosphate
alt_id: CHEBI:2473
alt_id: CHEBI:22238
is_a: CHEBI:22251

[Term]
id: CHEBI:17985
name: adenosine 3',5'-bismonophosphate
alt_id: CHEBI:13735
alt_id: CHEBI:2475
alt_id: CHEBI:22240
def: "An adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions." []
synonym: "adenosine 3',5'-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 3',5'-bisphosphate" RELATED [UniProt:]
synonym: "Adenosine 3',5'-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Phosphoadenosine phosphate" RELATED [KEGG COMPOUND:]
synonym: "PAP" RELATED [KEGG COMPOUND:]
synonym: "3'-Phosphoadenylate" RELATED [KEGG COMPOUND:]
synonym: "3'-phosphoadenylate" RELATED [ChEBI:]
synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58343
is_a: CHEBI:22251

[Term]
id: CHEBI:28450
name: 3'-phosphoadenylyl selenate
alt_id: CHEBI:19856
alt_id: CHEBI:1354
is_a: CHEBI:26628

[Term]
id: CHEBI:37240
name: adenosine 3',5'-bisphosphate
synonym: "adenosine 3',5'-bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:22251

[Term]
id: CHEBI:37096
name: adenosine 5'-phosphate
synonym: "adenosine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:22256

[Term]
id: CHEBI:16406
name: 5'-acylphosphoadenosine
alt_id: CHEBI:1952
alt_id: CHEBI:12058
alt_id: CHEBI:20492
synonym: "5'-acylphosphoadenosines" RELATED [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60043
is_a: CHEBI:37096

[Term]
id: CHEBI:37666
name: 5'-acetylphosphoadenosine
alt_id: CHEBI:2405
alt_id: CHEBI:1951
def: "A 5'-acylphosphoadenosine that has formula C12H16N5O8P." []
synonym: "5'-O-[acetoxy(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl adenylate" RELATED [KEGG COMPOUND:]
synonym: "5'-Acetylphosphoadenosine" EXACT [KEGG COMPOUND:]
synonym: "C12H16N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBPVOHPZRZIJHM-WOUKDFQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16406

[Term]
id: CHEBI:1955
name: 5'-benzoylphosphoadenosine
is_a: CHEBI:16406

[Term]
id: CHEBI:28898
name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate
alt_id: CHEBI:22002
alt_id: CHEBI:3120
def: "A nucleoside pentaphosphate having 5'-adenosyl residues at the P(1)- and P(5)-positions." []
synonym: "P(1),P(5)-Di(adenosine-5'-)pentaphosphate" RELATED [ChemIDplus:]
synonym: "adenosine(5')pentaphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:]
synonym: "P1,P5-Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H29N10O22P5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIMACDRJUANHTJ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096
is_a: CHEBI:37102
relationship: is_conjugate_acid_of CHEBI:62041

[Term]
id: CHEBI:34897
name: adenosine 5'-(hexanoyl phosphate)
is_a: CHEBI:37096

[Term]
id: CHEBI:2485
name: adenylyl selenate
def: "The 5'-selenonooxyphosphate ester of adenosine." []
synonym: "5'-adenylyl selenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-[hydroxy(selenonooxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine-5'-phosphoselenate" RELATED [KEGG COMPOUND:]
synonym: "Adenylylselenate" RELATED [KEGG COMPOUND:]
synonym: "C10H14N5O10PSe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096

[Term]
id: CHEBI:47785
name: AMP-PNP
def: "An adenosine 5'-phosphate that has formula C10H17N6O12P3." []
synonym: "5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Imino-ATP" RELATED [ChemIDplus:]
synonym: "O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine" RELATED [ChEBI:]
synonym: "adenyl-5'-yl imidodiphosphate" RELATED [ChEBI:]
synonym: "AMPPNP" RELATED [ChEBI:]
synonym: "Adenylyl imidodiphosphate" RELATED [ChemIDplus:]
synonym: "C10H17N6O12P3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVKSNHVPLWYQGJ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096

[Term]
id: CHEBI:60351
name: 3'-O-salicyl-AMP
def: "An adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis." []
synonym: "2-hydroxybenzoyl-AMP" RELATED [SUBMITTER:]
synonym: "3'-O-(2-hydroxybenzoyl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18N5O9P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-12(24)13(10(30-16)5-29-32(26,27)28)31-17(25)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,18,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYUNJPJOJLXAGY-XNIJJKJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37096

[Term]
id: CHEBI:37097
name: adenosine 3'-phosphate
synonym: "adenosine 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:22256

[Term]
id: CHEBI:26446
name: pyrimidine ribonucleotide
synonym: "pyrimidine ribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:26561

[Term]
id: CHEBI:37018
name: pyrimidine ribonucleoside 3'-monophosphate
synonym: "pyrimidine ribonucleoside 3'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26443
is_a: CHEBI:26446
is_a: CHEBI:37009

[Term]
id: CHEBI:28895
name: 3'-UMP
alt_id: CHEBI:27229
alt_id: CHEBI:556513
alt_id: CHEBI:46259
alt_id: CHEBI:1361
def: "A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase." []
synonym: "3'-uridylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 3'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "3'-UMP" EXACT [KEGG COMPOUND:]
synonym: "Uridine 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:]
synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOGRQMPFHUHIGU-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37018
relationship: is_conjugate_acid_of CHEBI:60784
is_a: CHEBI:27237

[Term]
id: CHEBI:53013
name: 3'-CMP
alt_id: CHEBI:41615
alt_id: CHEBI:41345
alt_id: CHEBI:1335
alt_id: CHEBI:28929
alt_id: CHEBI:23517
def: "A cytidine 3'-phosphate compound with a monophosphate group at the 3'-position." []
synonym: "CYTIDINE-3'-MONOPHOSPHATE" RELATED [PDB:]
synonym: "3'-Cytidylic acid" RELATED [ChemIDplus:]
synonym: "3'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine 3'-monophosphate" RELATED [ChemIDplus:]
synonym: "Cytidine-3'-Monophosphate" RELATED [DrugBank:]
synonym: "3'-CMP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOOOPKANIPLQPU-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60875
is_a: CHEBI:23518
is_a: CHEBI:37018

[Term]
id: CHEBI:39457
name: pyrimidine ribonucleoside 5'-monophosphate
alt_id: CHEBI:37019
alt_id: CHEBI:13682
alt_id: CHEBI:8677
synonym: "pyrimidine ribonucleoside 5'-phosphate" RELATED [ChEBI:]
synonym: "pyrimidine ribonucleoside 5'-monophosphates" RELATED [ChEBI:]
synonym: "pyrimidine 5'-nucleotide" RELATED [UniProt:]
synonym: "Pyrimidine 5'-nucleotide" RELATED [KEGG COMPOUND:]
is_a: CHEBI:26443
is_a: CHEBI:26446
is_a: CHEBI:37010

[Term]
id: CHEBI:42261
name: 2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate)
is_a: CHEBI:39457
is_a: CHEBI:24780
is_a: CHEBI:27232

[Term]
id: CHEBI:45271
name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one
is_a: CHEBI:39457

[Term]
id: CHEBI:44352
name: 5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate)
is_a: CHEBI:39457

[Term]
id: CHEBI:44437
name: 2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate)
is_a: CHEBI:39457

[Term]
id: CHEBI:28687
name: 2,4-dioxotetrahydropyrimidine D-ribonucleotide
alt_id: CHEBI:19361
alt_id: CHEBI:922
is_a: CHEBI:39457

[Term]
id: CHEBI:15842
name: orotidine 5'-(dihydrogen phosphate)
alt_id: CHEBI:14699
alt_id: CHEBI:7788
alt_id: CHEBI:25723
def: "A pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase." []
synonym: "2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-carboxy-5'-uridylic acid" RELATED [ChEBI:]
synonym: "Orotidylic acid" RELATED [KEGG COMPOUND:]
synonym: "Orotidine 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H13N2O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39457
relationship: is_conjugate_acid_of CHEBI:57538

[Term]
id: CHEBI:17361
name: CMP
alt_id: CHEBI:3275
alt_id: CHEBI:41319
alt_id: CHEBI:41312
alt_id: CHEBI:23520
alt_id: CHEBI:13274
alt_id: CHEBI:41691
alt_id: CHEBI:47362
alt_id: CHEBI:41666
alt_id: CHEBI:48799
def: "A cytidine 5'-phosphate that has formula C9H14N3O8P." []
synonym: "5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMP" EXACT [KEGG COMPOUND:]
synonym: "Cytidylic acid" RELATED [KEGG COMPOUND:]
synonym: "Cytidine-5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "cytidine 5'-monophosphate" RELATED [ChEBI:]
synonym: "cytidylate" RELATED [ChEBI:]
synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IERHLVCPSMICTF-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39457
relationship: is_conjugate_acid_of CHEBI:60377
is_a: CHEBI:23521

[Term]
id: CHEBI:20878
name: CMP-sugar
def: "A pyrimidine nucleotide-sugar having CMP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." []
synonym: "CMP-sugar" EXACT [ChEBI:]
synonym: "CMP-sugars" RELATED [ChEBI:]
is_a: CHEBI:61109

[Term]
id: CHEBI:18014
name: CMP-3-deoxy-D-manno-octulosonic acid
alt_id: CHEBI:13275
alt_id: CHEBI:20874
alt_id: CHEBI:3277
def: "A CMP-sugar having 3-deoxy-D-manno-octulosonic acid as the sugar component." []
synonym: "cytidine 5'-[(3-deoxy-alpha-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMP-KDO" RELATED [KEGG COMPOUND:]
synonym: "CMP-3-deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:]
synonym: "C17H26N3O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWWJKULNWGRYAS-XKKDATLGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:59825
is_a: CHEBI:20878

[Term]
id: CHEBI:16788
name: CMP-N-acyl-beta-neuraminic acid
alt_id: CHEBI:20876
alt_id: CHEBI:3279
alt_id: CHEBI:13277
synonym: "CMP-N-acylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "CMP-N-acylneuraminate" RELATED [UniProt:]
synonym: "C19H28N4O16PR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:20878

[Term]
id: CHEBI:18098
name: CMP-N-glycoloyl-beta-neuraminic acid
alt_id: CHEBI:13280
alt_id: CHEBI:13278
alt_id: CHEBI:20877
alt_id: CHEBI:3280
def: "A CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl." []
synonym: "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMP-N-glycolylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "CMP-NeuNGc" RELATED [KEGG COMPOUND:]
synonym: "CMP-N-glycoloylneuraminate" RELATED [KEGG COMPOUND:]
synonym: "C20H31N4O17P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOEWKBQADMRCLO-UIUGZIMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16788
relationship: is_conjugate_acid_of CHEBI:58376

[Term]
id: CHEBI:50308
name: CMP residue
alt_id: CHEBI:41373
alt_id: CHEBI:41265
synonym: "-C-" RELATED [CBN:]
synonym: "5'-cytidylic acid residue" RELATED [ChEBI:]
synonym: "CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53103
name: CMP 5'-end residue
def: "The 5'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53116
name: CMP 3'-end residue
def: "The 3'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:16695
name: UMP
alt_id: CHEBI:27231
alt_id: CHEBI:47721
alt_id: CHEBI:13508
alt_id: CHEBI:9849
alt_id: CHEBI:13509
alt_id: CHEBI:46362
alt_id: CHEBI:46382
def: "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase." []
synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-UMP" RELATED [ChemIDplus:]
synonym: "uridine 5'-phosphate" RELATED [ChemIDplus:]
synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus:]
synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "pU" RELATED [CBN:]
synonym: "uridylate" RELATED [ChEBI:]
synonym: "UMP" EXACT [KEGG COMPOUND:]
synonym: "Uridine monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Uridylic acid" RELATED [KEGG COMPOUND:]
synonym: "Uridine 5'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "5'Uridylic acid" RELATED [KEGG COMPOUND:]
synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27232
is_a: CHEBI:39457
relationship: is_conjugate_acid_of CHEBI:57865

[Term]
id: CHEBI:46470
name: UMP residue
alt_id: CHEBI:46347
synonym: "5'-uridylic acid residue" RELATED [ChEBI:]
synonym: "-U-" RELATED [CBN:]
synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53105
name: UMP 5'-end residue
def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:53120
name: UMP 3'-end residue
def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." []
synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299

[Term]
id: CHEBI:37039
name: pyrimidine ribonucleoside 5'-diphosphate
synonym: "pyrimidine ribonucleoside 5'-diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26442
is_a: CHEBI:26446
is_a: CHEBI:37075

[Term]
id: CHEBI:17239
name: CDP
alt_id: CHEBI:13254
alt_id: CHEBI:23519
alt_id: CHEBI:3260
alt_id: CHEBI:41451
def: "A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase." []
synonym: "5'-CDP" RELATED [ChemIDplus:]
synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:]
synonym: "Cytidine 5'-diphosphoric acid" RELATED [ChemIDplus:]
synonym: "Cytidine 5'-pyrophosphate" RELATED [ChemIDplus:]
synonym: "Cytidine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Cytidine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "CDP" EXACT [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C9H15N3O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37039
relationship: is_conjugate_acid_of CHEBI:58069
is_a: CHEBI:23521

[Term]
id: CHEBI:20873
name: CDP-sugar
def: "A pyrimidine nucleotide-sugar having CDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." []
synonym: "CDP-sugar" EXACT [ChEBI:]
synonym: "CDP-sugars" RELATED [ChEBI:]
is_a: CHEBI:61109

[Term]
id: CHEBI:17259
name: CDP-3,6-dideoxy-D-mannose
alt_id: CHEBI:20861
alt_id: CHEBI:3262
alt_id: CHEBI:13260
def: "A CDP-sugar in which the sugar component is 3,6-dideoxy-D-mannose." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "CDPtyvelose" RELATED [KEGG COMPOUND:]
synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-AFDCTPMMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58078
is_a: CHEBI:20873

[Term]
id: CHEBI:16049
name: CDP-abequose
alt_id: CHEBI:3266
alt_id: CHEBI:20865
alt_id: CHEBI:13266
def: "A CDP-sugar having abequose as the sugar component." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDPabequose" RELATED [KEGG COMPOUND:]
synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-RIGMPVOTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57619
is_a: CHEBI:20873

[Term]
id: CHEBI:28942
name: CDP-glucose
alt_id: CHEBI:3271
alt_id: CHEBI:20870
alt_id: CHEBI:13264
is_a: CHEBI:20873

[Term]
id: CHEBI:35242
name: CDP-D-glucose
def: "A CDP-glucose that has formula C15H25N3O16P2." []
synonym: "cytidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGPHZDRCVSLMCF-RDKQLNKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28942
relationship: is_conjugate_acid_of CHEBI:58660

[Term]
id: CHEBI:17338
name: CDP-3,6-dideoxy-D-glucose
alt_id: CHEBI:13259
alt_id: CHEBI:20860
alt_id: CHEBI:3261
def: "A CDP-sugar that has formula C15H25N3O14P2." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "CDPparatose" RELATED [KEGG COMPOUND:]
synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-WRAWDCBKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58110
is_a: CHEBI:20873

[Term]
id: CHEBI:17817
name: CDP-4-dehydro-3,6-dideoxy-D-glucose
alt_id: CHEBI:13261
alt_id: CHEBI:3263
alt_id: CHEBI:20862
def: "A CDP-glucose that has formula C15H23N3O14P2." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C15H23N3O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATWFRMXXZBEPM-DJVIQRSOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58283
is_a: CHEBI:28942

[Term]
id: CHEBI:17494
name: CDP-4-dehydro-6-deoxy-D-glucose
alt_id: CHEBI:20863
alt_id: CHEBI:3264
alt_id: CHEBI:13262
def: "A CDP-sugar that has formula C15H23N3O15P2." []
synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C15H23N3O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUBYMNIINUUJLL-JOCQNMFKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58166
is_a: CHEBI:20873

[Term]
id: CHEBI:62566
name: CDP-1L-myo-inositol
def: "A nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage." []
synonym: "CDP-3D-myo-inositol" RELATED [ChEBI:]
synonym: "5'-O-{hydroxy[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]phosphoryl}cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWZKVMBRYZSGFS-WRUQXNMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47784
relationship: is_conjugate_acid_of CHEBI:62573

[Term]
id: CHEBI:17659
name: UDP
alt_id: CHEBI:13445
alt_id: CHEBI:27230
alt_id: CHEBI:46402
alt_id: CHEBI:9802
def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H14N2O12P2." []
synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine diphosphate" RELATED [ChemIDplus:]
synonym: "Uridine 5'-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "UDP" EXACT [KEGG COMPOUND:]
synonym: "C9H14N2O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCCTYIAWTASOJW-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27232
is_a: CHEBI:37039
relationship: is_conjugate_acid_of CHEBI:58223

[Term]
id: CHEBI:17297
name: UDP-sugar
alt_id: CHEBI:22135
alt_id: CHEBI:13500
alt_id: CHEBI:9840
def: "A pyrimidine nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." []
synonym: "UDP-sugars" RELATED [ChEBI:]
synonym: "UDP-sugar" EXACT [UniProt:]
synonym: "UDP-sugar" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O12P2R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:61109
is_a: CHEBI:25609

[Term]
id: CHEBI:35451
name: UDP-D-mannose
def: "A UDP-sugar that has formula C15H24N2O17P2." []
synonym: "Udp mannose" RELATED [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:]
synonym: "Uridine diphosphate mannose" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24N2O17P2" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-BHARQNLVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297

[Term]
id: CHEBI:47028
name: UDP-beta-L-threo-pentopyranos-4-ulose
def: "A UDP-sugar that has formula C14H20N2O16P2." []
synonym: "uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)" RELATED [ChEBI:]
synonym: "UDP-4''-ketopentose" RELATED [KEGG COMPOUND:]
synonym: "UDP-L-Ara4O" RELATED [KEGG COMPOUND:]
synonym: "Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)" RELATED [KEGG COMPOUND:]
synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URJZIQLTPCJVMW-QNSCKLTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
relationship: is_conjugate_acid_of CHEBI:58710

[Term]
id: CHEBI:48404
name: UDP-alpha-D-mannuronic acid
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-PCMFUMOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297

[Term]
id: CHEBI:48403
name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid
def: "A UDP-sugar that has formula C19H28N4O18P2." []
synonym: "UDP-alpha-D-ManNAc3NAcA" RELATED [IUPAC:]
synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-ZVWGYSLJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58746
is_a: CHEBI:17297

[Term]
id: CHEBI:16553
name: UDP-4-dehydro-6-deoxy-D-glucose
alt_id: CHEBI:22097
alt_id: CHEBI:13451
alt_id: CHEBI:9809
def: "A UDP-sugar that has formula C15H22N2O16P2." []
synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose  ) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-4-oxo-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "UDP-4-keto-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C15H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDWGQQADOIMFOI-JOCQNMFKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57810
is_a: CHEBI:17297

[Term]
id: CHEBI:16650
name: UDP-N-acetyl-D-galactosamine
alt_id: CHEBI:9820
alt_id: CHEBI:13455
alt_id: CHEBI:22112
alt_id: CHEBI:13470
def: "A UDP-sugar having N-acetyl-D-galactosamine as the sugar component." []
synonym: "Uridine diphosphate N-acetylgalactosamine" RELATED [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-D-galactosamine" EXACT [KEGG COMPOUND:]
synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-LDDHHVEYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57847
is_a: CHEBI:17297

[Term]
id: CHEBI:61460
name: UDP-beta-L-arabinofuranose
def: "A UDP-sugar having beta-L-arabinose as the sugar component." []
synonym: "uridine 5'-diphospho-beta-L-arabinofuranose" RELATED [ChEBI:]
synonym: "UDP-beta-L-Araf" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(L-arabinofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H22N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGNZSCRNMXQWNR-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
relationship: is_conjugate_acid_of CHEBI:61463

[Term]
id: CHEBI:62411
name: UDP-2-acetamido-2,6-dideoxy-beta-L-talose
def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-talose as the amino sugar component." []
synonym: "UDP-L-PneNAc" RELATED [ChEBI:]
synonym: "UDP-N-acetyl-6-deoxy-beta-L-talosamine" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INJACODUUNZJCO-GOGQOHCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
relationship: is_conjugate_acid_of CHEBI:62372

[Term]
id: CHEBI:27988
name: UDP-2-deoxyglucose
alt_id: CHEBI:22094
alt_id: CHEBI:9806
def: "A UDP-sugar having 2-deoxyglucose as the sugar component." []
synonym: "uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-deoxy-D-glucose" RELATED [ChEBI:]
synonym: "UDP-2-deoxyglucose" EXACT [ChEBI:]
synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEJLHDUXDMCALH-SELJRJPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297

[Term]
id: CHEBI:63061
name: UDP-rhamnose
synonym: "CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRDCJEIZVLVWNC-MJIHKOFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17297
relationship: is_conjugate_base_of CHEBI:60981

[Term]
id: CHEBI:17454
name: UDP-L-rhamnose
alt_id: CHEBI:9816
alt_id: CHEBI:13493
alt_id: CHEBI:22108
def: "A UDP-rhamnose that has formula C15H24N2O16P2." []
synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "uridine 5'-[3-(L-rhamnopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-rhamnose" EXACT [KEGG COMPOUND:]
synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRDCJEIZVLVWNC-BHELSUTKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58153
is_a: CHEBI:63061
is_a: CHEBI:17297

[Term]
id: CHEBI:15933
name: UDP-D-apiose
alt_id: CHEBI:13502
alt_id: CHEBI:9842
alt_id: CHEBI:22132
def: "A UDP-sugar having D-apiose as the sugar portion." []
synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-D-apiose" EXACT [KEGG COMPOUND:]
synonym: "UDPapiose" RELATED [KEGG COMPOUND:]
synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYVORCSTSYHSPN-NJYNAKMISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57572
is_a: CHEBI:17297

[Term]
id: CHEBI:18307
name: UDP-D-galactose
alt_id: CHEBI:13487
alt_id: CHEBI:13495
alt_id: CHEBI:22100
alt_id: CHEBI:9811
def: "A UDP-sugar that has formula C15H24N2O17P2." []
synonym: "Uridine diphosphogalactose" RELATED [ChemIDplus:]
synonym: "Udp galactose" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine diphosphate galactose" RELATED [ChemIDplus:]
synonym: "Uridinediphosphogalactose" RELATED [ChemIDplus:]
synonym: "Uridine pyrophosphogalactose" RELATED [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" RELATED [ChemIDplus:]
synonym: "Udpgal" RELATED [ChemIDplus:]
synonym: "UDPgalactose" RELATED [KEGG COMPOUND:]
synonym: "UDP-D-galactopyranose" RELATED [KEGG COMPOUND:]
synonym: "UDP-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-LNYDKVEPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58439
is_a: CHEBI:17297

[Term]
id: CHEBI:18251
name: UDP-D-galactofuranose
alt_id: CHEBI:9839
alt_id: CHEBI:22098
alt_id: CHEBI:13486
def: "A UDP-D-galactose that has formula C15H24N2O17P2." []
synonym: "uridine 5'-[3-(D-galactofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-D-galacto-1,4-furanose" RELATED [KEGG COMPOUND:]
synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQLQOXLUCGXKHS-MKTQLATLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18307
relationship: is_conjugate_acid_of CHEBI:58423

[Term]
id: CHEBI:18066
name: UDP-D-glucose
alt_id: CHEBI:9845
alt_id: CHEBI:13505
alt_id: CHEBI:13498
alt_id: CHEBI:9895
alt_id: CHEBI:22103
alt_id: CHEBI:27234
def: "A UDP-sugar having D-glucose as the sugar component." []
synonym: "uridinediphosphoglucose" RELATED [JCBN:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:]
synonym: "UDP-Glc" RELATED [JCBN:]
synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" RELATED [ChemIDplus:]
synonym: "Uridine diphosphate glucose" RELATED [KEGG COMPOUND:]
synonym: "UDPglucose" RELATED [KEGG COMPOUND:]
synonym: "UDP-glucose" RELATED [KEGG COMPOUND:]
synonym: "UDP-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-RDKQLNKOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58367
is_a: CHEBI:17297

[Term]
id: CHEBI:52249
name: UDP-alpha-D-glucose
def: "The alpha-anomer of UDP-alpha-D-glucose." []
synonym: "uridine 5'-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-JZMIEXBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18066
relationship: is_conjugate_acid_of CHEBI:58885

[Term]
id: CHEBI:16082
name: UDP-alpha-D-xylose
alt_id: CHEBI:22105
alt_id: CHEBI:13490
alt_id: CHEBI:46260
alt_id: CHEBI:9813
def: "A UDP-sugar having alpha-xylose as the sugar component." []
synonym: "Udp xylose" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" RELATED [ChemIDplus:]
synonym: "UDP-xylose" RELATED [ChEBI:]
synonym: "Uridine diphosphate xylose" RELATED [ChemIDplus:]
synonym: "UDP-D-xylose" RELATED [KEGG COMPOUND:]
synonym: "UDPxylose" RELATED [KEGG COMPOUND:]
synonym: "UDP-alpha-D-xylose" EXACT [KEGG COMPOUND:]
synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-OCIMBMBZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57632
is_a: CHEBI:17297

[Term]
id: CHEBI:17983
name: UDP-L-arabinose
alt_id: CHEBI:9814
alt_id: CHEBI:22106
alt_id: CHEBI:13491
def: "A UDP-sugar having L-arabinose as the sugar component." []
synonym: "uridine 5'-diphospho-L-arabinopyranose" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-arabinose" EXACT [KEGG COMPOUND:]
synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-OKQNPRBNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58341
is_a: CHEBI:17297

[Term]
id: CHEBI:61455
name: UDP-beta-L-arabinopyranose
def: "A UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre." []
synonym: "UDP-beta-L-arabinose" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-beta-L-Arap" RELATED [ChEBI:]
synonym: "uridine 5'-diphospho-beta-L-arabinopyranose" RELATED [ChEBI:]
synonym: "C14H22N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17983
relationship: is_conjugate_acid_of CHEBI:61457

[Term]
id: CHEBI:35262
name: UDP-amino sugar
synonym: "UDP-amino sugars" RELATED [ChEBI:]
synonym: "UDP-amino sugar" EXACT [ChEBI:]
is_a: CHEBI:17297
is_a: CHEBI:28963

[Term]
id: CHEBI:17867
name: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose
alt_id: CHEBI:22093
alt_id: CHEBI:13449
alt_id: CHEBI:9805
def: "A UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose" RELATED [KEGG COMPOUND:]
synonym: "C17H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-UZBREDNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:58302

[Term]
id: CHEBI:16264
name: UDP-N-acetyl-alpha-D-glucosamine
alt_id: CHEBI:13475
alt_id: CHEBI:13473
alt_id: CHEBI:13456
alt_id: CHEBI:9823
alt_id: CHEBI:22115
alt_id: CHEBI:13476
def: "A UDP-amino sugar that has formula C17H27N3O17P2." []
synonym: "UDP-GlcNAc" RELATED [KEGG GLYCAN:]
synonym: "uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylglucosamine" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C17H27N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:57705

[Term]
id: CHEBI:16287
name: UDP-N-acetyl-D-mannosamine
alt_id: CHEBI:22116
alt_id: CHEBI:13457
alt_id: CHEBI:9824
alt_id: CHEBI:13474
def: "A UDP-amino sugar having N-acetyl-D-mannosamine as the amino sugar component." []
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-GURWZFJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:57715

[Term]
id: CHEBI:22119
name: UDP-N-acetylmannosaminouronic acid
synonym: "UDP-N-acetylmannosaminouronates" RELATED [ChEBI:]
is_a: CHEBI:35262

[Term]
id: CHEBI:28581
name: UDP-N-acetyl-D-mannosaminouronic acid
alt_id: CHEBI:22117
alt_id: CHEBI:9825
def: "A UDP-N-acetylmannosaminouronic acid that has formula C17H25N3O18P2." []
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-D-mannosaminuronic acid" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-mannosaminouronate" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate" RELATED [KEGG COMPOUND:]
synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-XHUKORKBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58578
is_a: CHEBI:22119

[Term]
id: CHEBI:17783
name: UDP-N-acetyl-beta-D-mannosaminouronic acid
alt_id: CHEBI:9826
alt_id: CHEBI:22118
alt_id: CHEBI:13469
def: "A UDP-N-acetyl-D-mannosaminouronic acid that has formula C17H25N3O18P2." []
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-beta-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" RELATED [KEGG COMPOUND:]
synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-GWOJABOKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58268
is_a: CHEBI:28581

[Term]
id: CHEBI:17882
name: UDP-N-acetylmuramic acid
alt_id: CHEBI:13458
alt_id: CHEBI:9827
alt_id: CHEBI:13477
alt_id: CHEBI:22120
def: "A UDP-amino sugar that has formula C20H31N3O19P2." []
synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-MurNAc" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramic acid" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramate" RELATED [KEGG COMPOUND:]
synonym: "C20H31N3O19P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQBRVZNDBBMBLJ-VZUUOWJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:58309

[Term]
id: CHEBI:13497
name: UDP-glucosamine
synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPglucosamine" RELATED [KEGG COMPOUND:]
synonym: "UDP-glucosamine" EXACT [UniProt:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35262

[Term]
id: CHEBI:22102
name: UDP-D-glucosamine
def: "A UDP-glucosamine that has formula C15H25N3O16P2." []
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYKLRRKFBPBYEI-VKMSGHKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13497

[Term]
id: CHEBI:17787
name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine
alt_id: CHEBI:9803
alt_id: CHEBI:13447
alt_id: CHEBI:22091
def: "A UDP-amino sugar that has formula C43H77N3O20P2." []
synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine" RELATED [KEGG COMPOUND:]
synonym: "UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C43H77N3O20P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOJCFMYSTWNMQW-LNGUGUEYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58271
is_a: CHEBI:35262

[Term]
id: CHEBI:27392
name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
alt_id: CHEBI:22095
alt_id: CHEBI:9807
def: "A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component." []
synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C29H51N3O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPNNOXCEDQJQS-NEYOZIGASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58510
is_a: CHEBI:35262

[Term]
id: CHEBI:16435
name: UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine
alt_id: CHEBI:22110
alt_id: CHEBI:9818
alt_id: CHEBI:13467
alt_id: CHEBI:13466
def: "A derivative of UDP-D-glucosamine having acetyl and carboxyvinyl substituents at positions 2 and 3 respectively on the glucosamine ring." []
synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylglucosamine enol-pyruvic acid" RELATED [ChEBI:]
synonym: "UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "UDP-N-acetylglucosamine-3-O-pyruvateether" RELATED [KEGG COMPOUND:]
synonym: "C20H29N3O19P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEGZZYPUNCJHKP-YBNLJDIKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57771
is_a: CHEBI:13497

[Term]
id: CHEBI:17222
name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine
alt_id: CHEBI:13468
alt_id: CHEBI:22111
alt_id: CHEBI:9819
def: "A UDP-amino sugar that has formula C23H38N3O25P3." []
synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[beta-D-galactopyranosyloxy(hydroxy)phosphoryl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C23H38N3O25P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQKQKKAIMXCPIL-WBOHVKRLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58060
is_a: CHEBI:35262

[Term]
id: CHEBI:16549
name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose
alt_id: CHEBI:9804
alt_id: CHEBI:22092
alt_id: CHEBI:13448
def: "A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose" RELATED [KEGG COMPOUND:]
synonym: "C17H28N4O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUUMLYWEEZBCQR-FMASKQBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:57807

[Term]
id: CHEBI:63273
name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose
def: "A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose as the sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose" RELATED [KEGG COMPOUND:]
synonym: "4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine" RELATED [ChEBI:]
synonym: "C17H28N4O15P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUUMLYWEEZBCQR-UINYWEPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16549
relationship: is_conjugate_acid_of CHEBI:63277

[Term]
id: CHEBI:28131
name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine
alt_id: CHEBI:9808
alt_id: CHEBI:22096
def: "A UDP-amino sugar that has formula C31H53N3O19P2." []
synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine" RELATED [KEGG COMPOUND:]
synonym: "C31H53N3O19P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-VCEDRBFZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58551
is_a: CHEBI:35262

[Term]
id: CHEBI:61440
name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine
def: "A UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring." []
synonym: "uridine 5'-(3-{2-amino-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-beta-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H51N3O18P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFPNNOXCEDQJQS-FPQDMJDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:61385

[Term]
id: CHEBI:61537
name: UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine
def: "A UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine as the amino sugar component." []
synonym: "Udp-3-hmaglc" RELATED [ChemIDplus:]
synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-alpha-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Udp-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine" RELATED [ChemIDplus:]
synonym: "C31H53N3O19P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-MPLCHSTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:61494

[Term]
id: CHEBI:16846
name: UDP-galactosamine
alt_id: CHEBI:9843
alt_id: CHEBI:35263
alt_id: CHEBI:13503
synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPgalactosamine" RELATED [KEGG COMPOUND:]
synonym: "UDP-galactosamine" EXACT [UniProt:]
synonym: "C15H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35262

[Term]
id: CHEBI:22099
name: UDP-D-galactosamine
def: "A UDP-galactosamine that has formula C15H25N3O16P2." []
synonym: "Udp galactosamine" RELATED [ChemIDplus:]
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:]
synonym: "Uridine 5'-diphosphogalactosamine" RELATED [ChemIDplus:]
synonym: "Uridine diphosphate galactosamine" RELATED [ChemIDplus:]
synonym: "Uridine diphosphate galactosamine" RELATED [ChEBI:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYKLRRKFBPBYEI-KIARSPAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16846

[Term]
id: CHEBI:47025
name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose
def: "A UDP-amino sugar that has formula C14H23N3O15P2." []
synonym: "uridine 5'-[3-(4-amino-4-deoxy-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-beta-L-Ara4N" RELATED [ChEBI:]
synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWBAKYBSWHQNMQ-IAZOVDBXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:58708

[Term]
id: CHEBI:47027
name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose
def: "A UDP-amino sugar that has formula C15H23N3O16P2." []
synonym: "UDP-beta-L-Ara4FN" RELATED [ChEBI:]
synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)" RELATED [KEGG COMPOUND:]
synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGYFHZBDXXNYAX-RTXATJJPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58709
is_a: CHEBI:35262

[Term]
id: CHEBI:52225
name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose
def: "A UDP-amino sugar that has formula C17H25N3O16P2." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-QEEJMIEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:60101

[Term]
id: CHEBI:62407
name: UDP-N-acetyl-beta-L-fucosamine
def: "A UDP-amino sugar having N-acetyl-beta-L-fucosamine as the amino sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactose" RELATED [ChEBI:]
synonym: "UDP-L-FucpNAc" RELATED [ChEBI:]
synonym: "UDP-L-FucNAc" RELATED [ChEBI:]
synonym: "UDP-2-acetamido-2-deoxy-L-fucopyranose" RELATED [ChEBI:]
synonym: "UDP-2-acetamido-2-deoxy-L-fucose" RELATED [ChEBI:]
synonym: "UDP-2-acetamido-2,6-dideoxy-L-galactopyranose" RELATED [ChEBI:]
synonym: "C17H27N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INJACODUUNZJCO-NAGKVERXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:62241

[Term]
id: CHEBI:62420
name: UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose
def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose" RELATED [ChEBI:]
synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-HZUXRPHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:62375

[Term]
id: CHEBI:62428
name: UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose
def: "A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component." []
synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-BFGNOKPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35262
relationship: is_conjugate_acid_of CHEBI:62377

[Term]
id: CHEBI:61377
name: TDP
def: "A pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil." []
synonym: "ribosylthymine 5'-diphosphate" RELATED [ChEBI:]
synonym: "ribosylthymidine 5'-diphosphate" RELATED [ChEBI:]
synonym: "5'-rTDP" RELATED [ChEBI:]
synonym: "5' rTDP" RELATED [ChEBI:]
synonym: "5'-ribosylthymidylate diphosphate" RELATED [ChEBI:]
synonym: "rTDP" RELATED [SUBMITTER:]
synonym: "5-methyluridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ribosylthymine diphosphate" RELATED [ChEBI:]
synonym: "ribosylthymidine diphosphate" RELATED [ChEBI:]
synonym: "5-methyl-O(5')-trihydroxydiphosphoryluridine" RELATED [ChEBI:]
synonym: "ribothymidine 5'-diphosphate" RELATED [ChEBI:]
synonym: "C10H16N2O12P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYDYNVMCEGXBEM-JXOAFFINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37039
relationship: is_conjugate_acid_of CHEBI:61417

[Term]
id: CHEBI:37044
name: pyrimidine ribonucleoside 5'-triphosphate
synonym: "pyrimidine ribonucleoside 5'-triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26444
is_a: CHEBI:26446
is_a: CHEBI:37076

[Term]
id: CHEBI:17677
name: CTP
alt_id: CHEBI:23522
alt_id: CHEBI:13286
alt_id: CHEBI:3285
alt_id: CHEBI:41675
def: "A pyrimidine ribonucleoside 5'-triphosphate that has formula C9H16N3O14P3." []
synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-CTP" RELATED [ChemIDplus:]
synonym: "H4ctp" RELATED [ChEBI:]
synonym: "CTP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Cytidine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C9H16N3O14P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37044
relationship: is_conjugate_acid_of CHEBI:37563
relationship: is_conjugate_acid_of CHEBI:58231
is_a: CHEBI:23521

[Term]
id: CHEBI:62909
name: ethyl-CTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol." []
synonym: "gamma-monoethyl cytidine triphosphate" RELATED [ChEBI:]
synonym: "cytidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoethyl cytidine-triphosphate" RELATED [ChEBI:]
synonym: "gamma-ethyl cytidine triphosphate" RELATED [ChEBI:]
synonym: "ethyl cytidine triphosphate" RELATED [ChEBI:]
synonym: "C11H20N3O14P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N3O14P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,12,13,17)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWMMQSSHWFJGEI-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:15713
name: UTP
alt_id: CHEBI:27233
alt_id: CHEBI:13510
alt_id: CHEBI:9850
def: "A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase." []
synonym: "H4utp" RELATED [ChEBI:]
synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-UTP" RELATED [ChemIDplus:]
synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus:]
synonym: "Uridine 5'-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "Uridine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "UTP" EXACT [KEGG COMPOUND:]
synonym: "C9H15N2O15P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37044
is_a: CHEBI:27232
relationship: is_conjugate_acid_of CHEBI:46398
relationship: is_conjugate_acid_of CHEBI:57481

[Term]
id: CHEBI:62893
name: allyl-UTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol." []
synonym: "allyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "uridine 5'-(P(3)-prop-2-en-1-yl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N2O15P3/c1-2-5-25-30(19,20)28-32(23,24)29-31(21,22)26-6-7-9(16)10(17)11(27-7)14-4-3-8(15)13-12(14)18/h2-4,7,9-11,16-17H,1,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,13,15,18)/t7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNJDYOFGDCPDIN-QCNRFFRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:62895
name: crotyl-UTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol." []
synonym: "uridine 5'-(P(3)-but-2-en-1-yl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "crotyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "C13H21N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N2O15P3/c1-2-3-6-26-31(20,21)29-33(24,25)30-32(22,23)27-7-8-10(17)11(18)12(28-8)15-5-4-9(16)14-13(15)19/h2-5,8,10-12,17-18H,6-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,14,16,19)/t8-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSFLDOXLZXPDOB-HJQYOEGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:62896
name: dimethylallyl-UTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol)." []
synonym: "prenyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "prenyl-UTP" RELATED [ChEBI:]
synonym: "gamma,gamma-dimethylallyl-UTP" RELATED [ChEBI:]
synonym: "uridine 5'-[P(3)-(3-methylbut-2-en-1-yl) trihydrogen triphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma,gamma-dimethylallyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "dimethylallyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "C14H23N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3-5,9,11-13,18-19H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVWOXIZAUXHYLD-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:62897
name: isopentenyl-UTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol." []
synonym: "uridine 5'-[P(3)-(3-methylbut-3-en-1-yl) trihydrogen triphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopentenyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "C14H23N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3,5,9,11-13,18-19H,1,4,6-7H2,2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSDOYAOBANIALF-OJAKKHQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:62905
name: ethyl-UTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol." []
synonym: "gamma-ethyl uridine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl uridine triphosphate" RELATED [ChEBI:]
synonym: "uridine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoethyl uridine-triphosphate" RELATED [ChEBI:]
synonym: "ethyl uridine triphosphate" RELATED [ChEBI:]
synonym: "C11H19N2O15P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H19N2O15P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)13-4-3-7(14)12-11(13)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,12,14,17)/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBLILPGVFNLIGX-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:27985
name: formamidopyrimidine nucleoside triphosphate
alt_id: CHEBI:5144
alt_id: CHEBI:24080
is_a: CHEBI:37044

[Term]
id: CHEBI:37068
name: pyrimidine ribonucleoside 5'-tetraphosphate
synonym: "pyrimidine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37062
is_a: CHEBI:26446
is_a: CHEBI:37077

[Term]
id: CHEBI:27791
name: P(1),P(4)-bis(uridin-5'-yl) tetraphosphate
alt_id: CHEBI:7877
alt_id: CHEBI:22000
def: "A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions." []
synonym: "Diquafosol" RELATED INN [ChemIDplus:]
synonym: "P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate" RELATED [ChemIDplus:]
synonym: "C18H26N4O23P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMLMACJWHPHKGR-NCOIDOBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37068
is_a: CHEBI:27232

[Term]
id: CHEBI:24367
name: glycinamide ribonucleotide
synonym: "glycinamide ribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26561

[Term]
id: CHEBI:18272
name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide
alt_id: CHEBI:20498
alt_id: CHEBI:12635
alt_id: CHEBI:1982
def: "A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen." []
synonym: "N-(N-formylglycyl)-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formylglycinamide ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-N-formylglycinamide" RELATED [KEGG COMPOUND:]
synonym: "N-Formyl-GAR" RELATED [KEGG COMPOUND:]
synonym: "N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:]
synonym: "C8H15N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDXLUNDMVKSKHO-ZRTZXPPTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58426
is_a: CHEBI:24367

[Term]
id: CHEBI:37013
name: ribonucleoside 3'-phosphate
synonym: "ribonucleoside 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:16492
is_a: CHEBI:26561

[Term]
id: CHEBI:37009
name: ribonucleoside 3'-monophosphate
alt_id: CHEBI:1356
alt_id: CHEBI:1360
alt_id: CHEBI:36997
alt_id: CHEBI:19858
alt_id: CHEBI:1351
alt_id: CHEBI:1355
def: "A ribonucleoside monophosphate in which the phosphate group is at the ribosyl 3-position." []
synonym: "ribonucleoside 3'-monophosphates" RELATED [ChEBI:]
synonym: "3'-phosphoribonucleotides" RELATED [ChEBI:]
synonym: "3'-Ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "C6H13O7PR" RELATED FORMULA [ChEBI:]
synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37013
relationship: is_conjugate_acid_of CHEBI:13197
is_a: CHEBI:26558

[Term]
id: CHEBI:37015
name: ribonucleoside 5'-phosphate
synonym: "ribonucleoside 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:16701
is_a: CHEBI:26561

[Term]
id: CHEBI:37010
name: ribonucleoside 5'-monophosphate
alt_id: CHEBI:36996
alt_id: CHEBI:1976
alt_id: CHEBI:20500
alt_id: CHEBI:1977
synonym: "ribonucleoside 5'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:37015
is_a: CHEBI:26558

[Term]
id: CHEBI:24041
name: flavin mononucleotide
is_a: CHEBI:30527
is_a: CHEBI:36981
is_a: CHEBI:37010

[Term]
id: CHEBI:17621
name: FMN
alt_id: CHEBI:42587
alt_id: CHEBI:4960
alt_id: CHEBI:13317
alt_id: CHEBI:21127
def: "A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester." []
synonym: "riboflavin monophosphate" RELATED [ChemIDplus:]
synonym: "riboflavin 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "riboflavine dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "riboflavin 5'-phosphate" RELATED [ChemIDplus:]
synonym: "riboflavin 5'-monophosphate" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" RELATED [PDBeChem:]
synonym: "FLAVIN MONONUCLEOTIDE" RELATED [PDBeChem:]
synonym: "FMN" EXACT [KEGG COMPOUND:]
synonym: "Flavin mononucleotide" RELATED [KEGG COMPOUND:]
synonym: "Riboflavin-5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C17H21N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVTCRASFADXXNN-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58210
is_a: CHEBI:24041

[Term]
id: CHEBI:16048
name: FMNH2
alt_id: CHEBI:15017
alt_id: CHEBI:8782
alt_id: CHEBI:42517
alt_id: CHEBI:13318
alt_id: CHEBI:21128
def: "The reduced 1,5-dihydro form of flavin mononucleotide." []
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-dihydroriboflavin 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "FMNH2" EXACT [KEGG COMPOUND:]
synonym: "Reduced FMN" RELATED [KEGG COMPOUND:]
synonym: "flavin mononucleotide (reduced)" RELATED [ChEBI:]
synonym: "C17H23N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTNIXZGTHTVJBW-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57618
is_a: CHEBI:24041

[Term]
id: CHEBI:50528
name: FMNH(.)
def: "A flavin mononucleotide that has formula C17H22N4O9P." []
synonym: "flavin mononucleotide semiquinone radical" RELATED [ChEBI:]
synonym: "C17H22N4O9P" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRMADBXCFSIJKL-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24041

[Term]
id: CHEBI:37075
name: ribonucleoside 5'-diphosphate
synonym: "ribonucleoside 5'-diphosphates" RELATED [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:37076
name: ribonucleoside 5'-triphosphate
synonym: "ribonucleoside 5'-triphosphates" RELATED [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:37077
name: ribonucleoside 5'-tetraphosphate
synonym: "ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:50383
name: nicotinamide mononucleotide
alt_id: CHEBI:37006
alt_id: CHEBI:25528
is_a: CHEBI:26561
is_a: CHEBI:25527

[Term]
id: CHEBI:16171
name: NMN zwitterion
alt_id: CHEBI:25522
alt_id: CHEBI:7557
alt_id: CHEBI:10433
alt_id: CHEBI:12397
alt_id: CHEBI:22850
alt_id: CHEBI:14647
alt_id: CHEBI:13409
alt_id: CHEBI:14646
def: "A nicotinamide mononucleotide that has formula C11H15N2O8P." []
synonym: "3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" RELATED [ChemIDplus:]
synonym: "3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt" RELATED [ChemIDplus:]
synonym: "Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide nucleotide" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "beta-Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "beta-Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "beta-Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:]
synonym: "NMN" RELATED [KEGG COMPOUND:]
synonym: "C11H15N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14648
relationship: is_conjugate_acid_of CHEBI:14649
is_a: CHEBI:50383

[Term]
id: CHEBI:14649
name: NMN(-)
def: "A nicotinamide mononucleotide that has formula C11H14N2O8P." []
synonym: "3-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14N2O8P" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50383
relationship: is_conjugate_base_of CHEBI:16171

[Term]
id: CHEBI:14648
name: NMN(+)
def: "A nicotinamide mononucleotide that has formula C11H16N2O8P." []
synonym: "3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O8P" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-TURQNECASA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50383
relationship: is_conjugate_acid_of CHEBI:16171

[Term]
id: CHEBI:27349
name: xylose phosphate
synonym: "xylose phosphate" EXACT [ChEBI:]
synonym: "xylose phosphates" RELATED [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:15902
name: alpha-D-xylose 1-phosphate
alt_id: CHEBI:12332
alt_id: CHEBI:22416
alt_id: CHEBI:10273
def: "A xylose phosphate that has formula C5H11O8P." []
synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:]
synonym: "alpha-D-xylopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Xylose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57559
is_a: CHEBI:27349

[Term]
id: CHEBI:37492
name: D-xylose 5-phosphate
alt_id: CHEBI:21119
alt_id: CHEBI:4266
def: "A xylose phosphate that has formula C5H11O8P." []
synonym: "D-xylose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphono-D-xylose" RELATED [IUPAC:]
synonym: "D-Xylose-5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27349

[Term]
id: CHEBI:61664
name: 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose
def: "A xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose." []
synonym: "C17H31O18P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKSIIEJIUCAGDU-INGYFCGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27349
relationship: is_conjugate_acid_of CHEBI:61665

[Term]
id: CHEBI:35138
name: aldotetrose phosphate
synonym: "aldotetrose phosphates" RELATED [ChEBI:]
synonym: "aldotetrose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:23956
name: erythrose phosphate
synonym: "erythrose phosphates" RELATED [ChEBI:]
synonym: "erythrose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35138

[Term]
id: CHEBI:16897
name: D-erythrose 4-phosphate(2-)
alt_id: CHEBI:20927
def: "An erythrose phosphate that has formula C4H7O7P." []
synonym: "4-O-phosphonato-D-erythrose" RELATED [IUPAC:]
synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythrose 4-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O7P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48153
is_a: CHEBI:23956

[Term]
id: CHEBI:48153
name: D-erythrose 4-phosphate
alt_id: CHEBI:4114
alt_id: CHEBI:42349
alt_id: CHEBI:12921
def: "An erythrose phosphate that has formula C4H9O7P." []
synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythrose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphono-D-erythrose" RELATED [IUPAC:]
synonym: "D-Erythrose 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "ERYTHOSE-4-PHOSPHATE" RELATED [PDBeChem:]
synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16897
is_a: CHEBI:23956

[Term]
id: CHEBI:26991
name: threose phosphate
synonym: "threose phosphates" RELATED [ChEBI:]
synonym: "threose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35138

[Term]
id: CHEBI:27508
name: D-threose 4-phosphate
alt_id: CHEBI:4256
alt_id: CHEBI:21109
def: "A threose phosphate that has formula C4H9O7P." []
synonym: "D-threose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphono-D-threose" RELATED [IUPAC:]
synonym: "D-Threose 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26991

[Term]
id: CHEBI:35142
name: aldotriose phosphate
synonym: "aldotriose phosphate" EXACT [ChEBI:]
synonym: "aldotriose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:35157
name: aldoheptose phosphate
synonym: "aldoheptose phosphates" RELATED [ChEBI:]
synonym: "aldoheptose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:28723
name: D-glycero-D-manno-heptose 7-phosphate
alt_id: CHEBI:4190
alt_id: CHEBI:21032
def: "D-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group." []
synonym: "7-O-phosphono-D-glycero-D-manno-heptose" RELATED [IUPAC:]
synonym: "D-glycero-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-D-manno-Heptose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35157
relationship: is_conjugate_acid_of CHEBI:59955

[Term]
id: CHEBI:43786
name: D-glycero-alpha-D-manno-heptose 7-phosphate
def: "The 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate." []
synonym: "7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose" RELATED [PDBeChem:]
synonym: "D-glycero-alpha-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-alpha-D-lyxopyranose" RELATED [IUPAC:]
synonym: "C7H15O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28723
relationship: is_conjugate_acid_of CHEBI:60203

[Term]
id: CHEBI:60202
name: D-glycero-beta-D-manno-heptose 7-phosphate
def: "The 1-beta-anomer of D-glycero-D-manno-heptose 7-phosphate." []
synonym: "D-glycero-beta-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-O-phosphono-D-glycero-beta-D-manno-heptopyranose" RELATED [ChEBI:]
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-beta-D-lyxopyranose" RELATED [IUPAC:]
synonym: "C7H15O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-ZUHYCWGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28723
relationship: is_conjugate_acid_of CHEBI:60204

[Term]
id: CHEBI:28137
name: D-glycero-D-manno-heptose 1-phosphate
alt_id: CHEBI:21031
alt_id: CHEBI:4189
def: "An aldoheptose phosphate that has formula C7H15O10P." []
synonym: "D-glycero-Dmanno-heptopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-glycero-Dmanno-heptopyranose" RELATED [IUPAC:]
synonym: "D-glycero-D-manno-Heptose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMEJCSKJXSBBAN-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35157
relationship: is_conjugate_acid_of CHEBI:60002

[Term]
id: CHEBI:4188
name: D-glycero-D-manno-heptose 1,7-bisphosphate
def: "D-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-NNPWBXLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35157
relationship: is_conjugate_acid_of CHEBI:59957

[Term]
id: CHEBI:60205
name: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate
def: "D-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-ZUHYCWGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4188
relationship: is_conjugate_acid_of CHEBI:60207

[Term]
id: CHEBI:60206
name: D-glycero-beta-D-manno-heptose 1,7-bisphosphate
def: "D-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups." []
synonym: "(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-beta-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMTGTTLGDUACSJ-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4188
relationship: is_conjugate_acid_of CHEBI:60208

[Term]
id: CHEBI:60002
name: D-glycero-D-manno-heptose 1-phosphate(2-)
def: "Dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups." []
synonym: "D-glycero-D-manno-heptose 1-phosphate" RELATED [UniProt:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMEJCSKJXSBBAN-NNPWBXLPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35157
relationship: is_conjugate_base_of CHEBI:28137

[Term]
id: CHEBI:61574
name: D-glycero-alpha-D-manno-heptose 1-phosphate(2-)
def: "D-glycero-D-manno-heptose 1-phosphate(2-) with alpha-configuration at the anomeric carbon atom." []
synonym: "D-glycero-alpha-D-manno-heptose 1-phosphate" RELATED [UniProt:]
synonym: "1-O-phosphonato-D-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-alpha-D-manno-heptopyranose 1-phosphate" RELATED [IUPAC:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMEJCSKJXSBBAN-ZUHYCWGWSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60002

[Term]
id: CHEBI:61593
name: D-glycero-beta-D-manno-heptose 1-phosphate(2-)
def: "D-glycero-D-manno-heptose 1-phosphate(2-) with beta-configuration at the anomeric carbon atom." []
synonym: "1-O-phosphonato-D-glycero-beta-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-beta-D-manno-heptose 1-phosphate" RELATED [UniProt:]
synonym: "C7H13O10P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMEJCSKJXSBBAN-QTNLNCNHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60002

[Term]
id: CHEBI:35132
name: ketose phosphate
synonym: "ketose phosphate" EXACT [ChEBI:]
synonym: "ketose phosphates" RELATED [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:24972
name: ketohexose phosphate
synonym: "ketohexose phosphates" RELATED [ChEBI:]
synonym: "ketohexose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35132
is_a: CHEBI:47878

[Term]
id: CHEBI:24970
name: ketohexose bisphosphate
synonym: "ketohexose bisphosphates" RELATED [ChEBI:]
synonym: "ketohexose bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:24972

[Term]
id: CHEBI:16743
name: D-tagatose 1,6-bisphosphate
alt_id: CHEBI:21096
alt_id: CHEBI:13024
synonym: "D-lyxo-hex-2-ulose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24970

[Term]
id: CHEBI:49093
name: keto-D-tagatose 1,6-bisphosphate
def: "A D-tagatose 1,6-bisphosphate that has formula C6H14O12P2." []
synonym: "1,6-di-O-phosphono-D-tagatose" RELATED [IUPAC:]
synonym: "keto-D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-PQLUHFTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16743

[Term]
id: CHEBI:4250
name: D-tagatofuranose 1,6-bisphosphate
def: "The furanose form of D-tagatose 1,6-bisphosphate." []
synonym: "D-Tagatose 1,6-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-tagatofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tagatose 1,6-bisphosphate" RELATED [UniProt:]
synonym: "1,6-di-O-phosphono-D-tagatofuranose" RELATED [IUPAC:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16743
relationship: is_conjugate_acid_of CHEBI:58694

[Term]
id: CHEBI:28602
name: beta-D-fructofuranose 2,6-bisphosphate
alt_id: CHEBI:12351
alt_id: CHEBI:4122
alt_id: CHEBI:20933
alt_id: CHEBI:42586
def: "A ketohexose bisphosphate that has formula C6H14O12P2." []
synonym: "FRUCTOSE-2,6-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "2,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fructose 2,6-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24970
relationship: is_conjugate_acid_of CHEBI:58579

[Term]
id: CHEBI:16905
name: D-fructose 1,6-bisphosphate
alt_id: CHEBI:12924
alt_id: CHEBI:4120
def: "A ketohexose bisphosphate that has formula C6H14O12P2." []
synonym: "D-fructose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-fructose" RELATED [ChEBI:]
synonym: "D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24970

[Term]
id: CHEBI:37736
name: D-fructofuranose 1,6-bisphosphate
def: "A D-fructose 1,6-bisphosphate that has formula C6H14O12P2." []
synonym: "D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16905
relationship: is_conjugate_acid_of CHEBI:49299

[Term]
id: CHEBI:40595
name: alpha-D-fructofuranose 1,6-bisphosphate
alt_id: CHEBI:32967
alt_id: CHEBI:40591
def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." []
synonym: "alpha-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-alpha-D-fructofuranose" RELATED [IUPAC:]
synonym: "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32968
is_a: CHEBI:37736

[Term]
id: CHEBI:28013
name: beta-D-fructofuranose 1,6-bisphosphate
alt_id: CHEBI:22767
alt_id: CHEBI:42553
alt_id: CHEBI:10374
alt_id: CHEBI:41014
def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." []
synonym: "beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "beta-D-Fructose 1,6-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "BETA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37736
relationship: is_conjugate_acid_of CHEBI:32966

[Term]
id: CHEBI:39731
name: D-sorbose 1,6-bisphosphate
def: "A ketohexose bisphosphate that has formula C6H14O12P2." []
synonym: "D-sorbose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-sorbose" RELATED [IUPAC:]
synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24970

[Term]
id: CHEBI:24971
name: ketohexose monophosphate
synonym: "ketohexose monophosphates" RELATED [ChEBI:]
synonym: "ketohexose monophosphate" EXACT [ChEBI:]
is_a: CHEBI:24972

[Term]
id: CHEBI:18105
name: D-fructose 1-phosphate
alt_id: CHEBI:5173
alt_id: CHEBI:12925
alt_id: CHEBI:20932
alt_id: CHEBI:4121
def: "A ketohexose monophosphate that has formula C6H13O9P." []
synonym: "D-fructose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-fructose" RELATED [ChEBI:]
synonym: "D-Fructose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24971

[Term]
id: CHEBI:37515
name: D-fructofuranose 1-phosphate
alt_id: CHEBI:5174
alt_id: CHEBI:20930
def: "A D-fructose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-D-fructofuranose" RELATED [IUPAC:]
synonym: "D-fructofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose 1-phosphate(furanose)" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHKKZBWRNHGJEZ-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58674
is_a: CHEBI:18105

[Term]
id: CHEBI:37516
name: D-fructopyranose 1-phosphate
alt_id: CHEBI:5175
alt_id: CHEBI:20931
def: "A D-fructose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-D-fructopyranose" RELATED [IUPAC:]
synonym: "D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose 1-phosphate(pyranose)" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXRNACQBNUPKDX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18105

[Term]
id: CHEBI:42320
name: beta-D-fructopyranose 1-phosphate
alt_id: CHEBI:42314
alt_id: CHEBI:37732
def: "A D-fructopyranose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE" RELATED [PDBeChem:]
synonym: "beta-D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-beta-D-fructopyranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXRNACQBNUPKDX-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37516

[Term]
id: CHEBI:27884
name: D-fructofuranose 2-phosphate
alt_id: CHEBI:4123
alt_id: CHEBI:20934
def: "A ketohexose monophosphate that has formula C6H13O9P." []
synonym: "D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24971

[Term]
id: CHEBI:12350
name: beta-D-fructofuranose 2-phosphate
def: "The beta-anomer of D-fructofuranose 2-phosphate." []
synonym: "2-phospho-beta-D-fructofuranose" RELATED [ChEBI:]
synonym: "beta-D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "beta-D-fructofuranose 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27884
relationship: is_conjugate_acid_of CHEBI:57267

[Term]
id: CHEBI:15946
name: D-fructose 6-phosphate
alt_id: CHEBI:20935
alt_id: CHEBI:4124
alt_id: CHEBI:12926
def: "A ketohexose monophosphate consisting of D-fructose having a phosphate group at the 6-position." []
synonym: "D-fructose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose-6-phosphate" RELATED [ChemIDplus:]
synonym: "D-fructose 6-phosphates" RELATED [ChEBI:]
synonym: "Neuberg ester" RELATED [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57579
is_a: CHEBI:24971

[Term]
id: CHEBI:61553
name: D-fructofuranose 6-phosphate
def: "The five-membered ring form of D-fructose 6-phosphate." []
synonym: "Neuberg ester" RELATED [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-fructofuranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15946
relationship: is_conjugate_acid_of CHEBI:61527

[Term]
id: CHEBI:16084
name: beta-D-fructofuranose 6-phosphate
alt_id: CHEBI:12352
alt_id: CHEBI:22768
alt_id: CHEBI:42378
alt_id: CHEBI:10375
def: "A D-fructose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:]
synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FRUCTOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "beta-D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57634
is_a: CHEBI:15946

[Term]
id: CHEBI:27973
name: D-arabino-hex-3-ulose 6-phosphate
alt_id: CHEBI:1644
alt_id: CHEBI:20174
def: "A ketohexose monophosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-D-arabino-hex-3-ulose" RELATED [IUPAC:]
synonym: "Arabino-3-hexulose-6-phosphate" RELATED [ChemIDplus:]
synonym: "D-arabino-3-Hexulose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "A-3-H-6-P" RELATED [ChemIDplus:]
synonym: "D-arabino-hex-3-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arabino-6-Phospho-hex-3-ulose" RELATED [KEGG COMPOUND:]
synonym: "D-Arabino-3-hexulose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZYFNQCWJLIAKE-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24971
relationship: is_conjugate_acid_of CHEBI:58542

[Term]
id: CHEBI:28173
name: sorbose 1-phosphate
alt_id: CHEBI:9204
alt_id: CHEBI:26728
synonym: "xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "1-O-phosphonosorbose" RELATED [IUPAC:]
synonym: "sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24971

[Term]
id: CHEBI:38342
name: L-sorbose 1-phosphate
def: "A sorbose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-L-sorbose" RELATED [IUPAC:]
synonym: "L-xylo-Hexulose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Sorbose 1P" RELATED [KEGG COMPOUND:]
synonym: "L-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28173

[Term]
id: CHEBI:39737
name: D-sorbose 1-phosphate
alt_id: CHEBI:38343
def: "A sorbose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-D-sorbose" RELATED [IUPAC:]
synonym: "D-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28173

[Term]
id: CHEBI:49094
name: tagatose 6-phosphate
synonym: "tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonotagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24971

[Term]
id: CHEBI:13173
name: L-tagatose 6-phosphate
synonym: "L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-L-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49094

[Term]
id: CHEBI:15845
name: keto-L-tagatose 6-phosphate
alt_id: CHEBI:21396
def: "A L-tagatose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-L-tagatose" RELATED [IUPAC:]
synonym: "keto-L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "keto-L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13173

[Term]
id: CHEBI:6307
name: L-tagatofuranose 6-phosphate
def: "The furanose form of L-tagatose 6-phosphate." []
synonym: "6-O-phosphono-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "L-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-JMSAOHGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13173
relationship: is_conjugate_acid_of CHEBI:58926

[Term]
id: CHEBI:17837
name: D-tagatose 6-phosphate
alt_id: CHEBI:21097
alt_id: CHEBI:13025
synonym: "D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49094

[Term]
id: CHEBI:4251
name: D-tagatofuranose 6-phosphate
def: "The furanose form of D-tagatose 6-phosphate." []
synonym: "D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17837
relationship: is_conjugate_acid_of CHEBI:58695

[Term]
id: CHEBI:45804
name: beta-D-tagatofuranose 6-phosphate
def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." []
synonym: "beta-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "TAGATOSE-6-PHOSPHATE" RELATED [PDBeChem:]
synonym: "6-O-phosphono-beta-D-tagatofuranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4251

[Term]
id: CHEBI:47946
name: alpha-D-tagatofuranose 6-phosphate
def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-alpha-D-tagatofuranose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-VANKVMQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4251

[Term]
id: CHEBI:47947
name: keto-D-tagatose 6-phosphate
def: "A D-tagatose 6-phosphate that has formula C6H13O9P." []
synonym: "keto-D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "keto-D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17837

[Term]
id: CHEBI:51284
name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate
def: "A ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position." []
synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-5-ketofructose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-deoxy-6-O-phosphono-D-threo-hexo-2,5-diulose" RELATED [IUPAC:]
synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBUYIELOLLPBOC-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24971
relationship: is_conjugate_acid_of CHEBI:58861

[Term]
id: CHEBI:61559
name: D-psicose 6-phosphate
def: "A ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position." []
synonym: "6-O-phosphonato-D-psicose" RELATED [IUPAC:]
synonym: "D-psicose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allulose 6-phosphate" RELATED [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-NGJCXOISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24971
relationship: is_conjugate_acid_of CHEBI:61519

[Term]
id: CHEBI:24964
name: deoxyketohexose phosphate
synonym: "ketodeoxyhexose phosphate" RELATED [ChEBI:]
synonym: "deoxyketohexose phosphates" RELATED [ChEBI:]
is_a: CHEBI:24972
is_a: CHEBI:23639

[Term]
id: CHEBI:16647
name: L-fuculose 1-phosphate
alt_id: CHEBI:21296
alt_id: CHEBI:13104
alt_id: CHEBI:13105
def: "The 1-O-phospho derivative of L-fuculose." []
synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-1-O-phosphono-L-tagatose" RELATED [IUPAC:]
synonym: "6-deoxy-L-tagatose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O8P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-LFRDXLMFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57846
is_a: CHEBI:24964

[Term]
id: CHEBI:17892
name: L-rhamnulose 1-phosphate
alt_id: CHEBI:21381
alt_id: CHEBI:13162
alt_id: CHEBI:6294
def: "A deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position." []
synonym: "6-deoxy-L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-1-O-phosphono-L-sorbose" RELATED [IUPAC:]
synonym: "L-Rhamnulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-OTWZMJIISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58313
is_a: CHEBI:24964

[Term]
id: CHEBI:24976
name: ketopentose phosphate
synonym: "ketopentose phosphate" EXACT [ChEBI:]
synonym: "ketopentose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35132

[Term]
id: CHEBI:26573
name: ribulose phosphate
synonym: "ribulose phosphate" EXACT [ChEBI:]
synonym: "ribulose phosphates" RELATED [ChEBI:]
is_a: CHEBI:24976

[Term]
id: CHEBI:16710
name: D-ribulose 1,5-bisphosphate
alt_id: CHEBI:13017
alt_id: CHEBI:4242
alt_id: CHEBI:21087
def: "A ribulose phosphate that has formula C5H12O11P2." []
synonym: "D-erythro-pentulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-di-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-di-O-phosphono-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribulose 1,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:]
synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAHZABJORDUQGO-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57870
is_a: CHEBI:26573

[Term]
id: CHEBI:23638
name: deoxyribulose phosphate
synonym: "deoxyribulose phosphate" EXACT [ChEBI:]
synonym: "deoxyribulose phosphates" RELATED [ChEBI:]
is_a: CHEBI:26573
is_a: CHEBI:35161

[Term]
id: CHEBI:29112
name: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate
alt_id: CHEBI:11186
alt_id: CHEBI:18959
alt_id: CHEBI:565
alt_id: CHEBI:566
def: "A deoxyribulose phosphate that has formula C12H16NO9P." []
synonym: "1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose" RELATED [ChEBI:]
synonym: "1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKMBYNRMPRKVTO-MNOVXSKESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58613
is_a: CHEBI:23638

[Term]
id: CHEBI:28096
name: S-methyl-5-thio-D-ribulose 1-phosphate
alt_id: CHEBI:2100
alt_id: CHEBI:20615
alt_id: CHEBI:12768
alt_id: CHEBI:44141
def: "A deoxyribulose phosphate that has formula C6H13O7PS." []
synonym: "5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-S-methyl-1-O-phosphono-5-thio-D-ribulose" RELATED [IUPAC:]
synonym: "5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE" RELATED [PDBeChem:]
synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58548
is_a: CHEBI:23638

[Term]
id: CHEBI:26571
name: ribulose 1-phosphate
is_a: CHEBI:26573

[Term]
id: CHEBI:37455
name: ribulose 5-phosphate
alt_id: CHEBI:26572
alt_id: CHEBI:13040
is_a: CHEBI:26573

[Term]
id: CHEBI:17363
name: D-ribulose 5-phosphate
alt_id: CHEBI:4243
alt_id: CHEBI:21088
alt_id: CHEBI:13018
alt_id: CHEBI:40192
def: "A ribulose 5-phosphate that has formula C5H11O8P." []
synonym: "D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)" RELATED [IUPAC:]
synonym: "5-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58121
is_a: CHEBI:37455

[Term]
id: CHEBI:17666
name: L-ribulose 5-phosphate
alt_id: CHEBI:6296
alt_id: CHEBI:21383
alt_id: CHEBI:13164
def: "A ribulose 5-phosphate that has formula C5H11O8P." []
synonym: "5-O-phosphono-L-ribulose" RELATED [IUPAC:]
synonym: "5-O-phosphono-L-erythro-pent-2-ulose" RELATED [IUPAC:]
synonym: "L-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ribulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58226
is_a: CHEBI:37455

[Term]
id: CHEBI:1970
name: 5'-phospho-D-ribulosylmethylideneamine
is_a: CHEBI:26573

[Term]
id: CHEBI:27355
name: xylulose phosphate
synonym: "xylulose phosphate" EXACT [ChEBI:]
synonym: "xylulose phosphates" RELATED [ChEBI:]
is_a: CHEBI:24976

[Term]
id: CHEBI:28566
name: L-xylulose 1-phosphate
alt_id: CHEBI:6327
alt_id: CHEBI:21426
def: "A xylulose phosphate that has formula C5H11O8P." []
synonym: "1-O-phosphono-L-xylulose" RELATED [IUPAC:]
synonym: "L-xylulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xylulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBOCCPQHBPGYCX-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27355

[Term]
id: CHEBI:27354
name: xylulose 5-phosphate
synonym: "xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27355

[Term]
id: CHEBI:16332
name: D-xylulose 5-phosphate
alt_id: CHEBI:13036
alt_id: CHEBI:4269
alt_id: CHEBI:21121
def: "A xylulose 5-phosphate that has formula C5H11O8P." []
synonym: "D-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphono-D-threo-pentos-2-ulose" RELATED [IUPAC:]
synonym: "D-Xylulose-5-phosphate" RELATED [ChemIDplus:]
synonym: "5-O-phosphono-D-xylulose" RELATED [IUPAC:]
synonym: "D-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57737
is_a: CHEBI:27354

[Term]
id: CHEBI:16593
name: L-xylulose 5-phosphate
alt_id: CHEBI:13191
alt_id: CHEBI:6328
alt_id: CHEBI:21427
def: "The 5-O-phospho derivative of L-xylulose." []
synonym: "L-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-phosphono-L-threo-pentos-2-ulose" RELATED [IUPAC:]
synonym: "5-O-phosphono-L-xylulose" RELATED [IUPAC:]
synonym: "L-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57829
is_a: CHEBI:27354

[Term]
id: CHEBI:16493
name: 1-deoxy-D-xylulose 5-phosphate
alt_id: CHEBI:11254
alt_id: CHEBI:622
def: "The 5-phospho derivative of 1-deoxy-D-xylulose." []
synonym: "(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Deoxy-D-xylulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27355
relationship: is_conjugate_acid_of CHEBI:57792

[Term]
id: CHEBI:28003
name: 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine
alt_id: CHEBI:926
alt_id: CHEBI:19367
is_a: CHEBI:24976
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:35133
name: ketoheptose phosphate
alt_id: CHEBI:24968
alt_id: CHEBI:24524
synonym: "ketoheptose phosphate" EXACT [ChEBI:]
synonym: "ketoheptose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35132

[Term]
id: CHEBI:9082
name: sedoheptulose 1-phosphate
def: "A ketoheptose phosphate that has formula C7H15O10P." []
synonym: "D-altro-hept-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sedoheptulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-O-phosphono-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "altro-Heptulose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPTRNFAYXMBCLJ-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35133

[Term]
id: CHEBI:16421
name: 1-deoxy-D-altro-heptulose 7-phosphate
alt_id: CHEBI:19037
alt_id: CHEBI:620
alt_id: CHEBI:11253
def: "A ketoheptose phosphate that has formula C7H15O9P." []
synonym: "1-deoxy-7-O-phosphono-D-altro-hept-2-ulose" RELATED [IUPAC:]
synonym: "1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT [ChEBI:]
synonym: "1-Deoxy-D-altro-heptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H15O9P" RELATED FORMULA [ChEBI:]
synonym: "C7H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIIZYFWCULOBMW-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57764
is_a: CHEBI:35133

[Term]
id: CHEBI:17969
name: sedoheptulose 1,7-bisphosphate
alt_id: CHEBI:26620
alt_id: CHEBI:15072
alt_id: CHEBI:9081
def: "A ketoheptose phosphate that has formula C7H16O13P2." []
synonym: "D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sedoheptulose 1,7-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "altro-Heptulose 1,7-biphosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H16O13P2" RELATED FORMULA [ChEBI:]
synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKHXOUGRECCASI-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58335
is_a: CHEBI:35133

[Term]
id: CHEBI:15721
name: sedoheptulose 7-phosphate
alt_id: CHEBI:4244
alt_id: CHEBI:26621
alt_id: CHEBI:15074
alt_id: CHEBI:15073
alt_id: CHEBI:9083
def: "A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position." []
synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H15O10P" RELATED FORMULA [ChEBI:]
synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDTUMPKOJBQPKX-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57483
is_a: CHEBI:35133

[Term]
id: CHEBI:24980
name: ketotetrose phosphate
synonym: "ketotetrose phosphate" EXACT [ChEBI:]
synonym: "ketotetrose phosphates" RELATED [ChEBI:]
is_a: CHEBI:35132

[Term]
id: CHEBI:4116
name: D-erythrulose 4-phosphate
is_a: CHEBI:24980

[Term]
id: CHEBI:14216
name: erythrulose 1-phosphate
def: "A ketotetrose phosphate that has formula C4H9O7P." []
synonym: "erythrulose 1-phosphate" EXACT [UniProt:]
synonym: "3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24980

[Term]
id: CHEBI:17063
name: L-erythrulose 1-phosphate
alt_id: CHEBI:23959
alt_id: CHEBI:4849
def: "The L-enantiomer of erythrulose 1-phosphate." []
synonym: "L-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:]
synonym: "(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythrulose 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14216
relationship: is_conjugate_acid_of CHEBI:58002

[Term]
id: CHEBI:48262
name: D-erythrulose 1-phosphate
def: "An erythrulose 1-phosphate that has formula C4H9O7P." []
synonym: "(3R)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14216

[Term]
id: CHEBI:35139
name: uronic acid phosphate
synonym: "uronic acid phosphate" EXACT [ChEBI:]
synonym: "uronic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:37441
name: ketoaldose phosphate
is_a: CHEBI:33447

[Term]
id: CHEBI:47878
name: hexose phosphate
is_a: CHEBI:33447
is_a: CHEBI:18133

[Term]
id: CHEBI:15965
name: D-hexose phosphate
alt_id: CHEBI:12992
alt_id: CHEBI:4196
def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." []
synonym: "D-hexose phosphate" EXACT [UniProt:]
synonym: "D-Hexose phosphate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:47878

[Term]
id: CHEBI:4195
name: D-hexose 6-phosphate
synonym: "D-Hexose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47877
is_a: CHEBI:15965

[Term]
id: CHEBI:17348
name: D-aldohexose 6-phosphate
alt_id: CHEBI:12991
def: "Any D-aldose having a six-carbon chain with a phosphate group at C-6." []
synonym: "D-glycero-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-glycero-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4195
is_a: CHEBI:2559

[Term]
id: CHEBI:61667
name: D-hexopyranose 6-phosphate
def: "Any D-hexose 6-phosphate in which the hexose is in the pyranose form." []
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3?,4?,5?,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-KNZZERQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4195
relationship: is_conjugate_acid_of CHEBI:61567

[Term]
id: CHEBI:47877
name: hexose 6-phosphate
is_a: CHEBI:47878

[Term]
id: CHEBI:2559
name: aldohexose 6-phosphate
synonym: "Aldohexose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47877

[Term]
id: CHEBI:59490
name: aldooctose phosphate
def: "A phospho sugar consisting of any aldooctose bearing at least one phosphate substituent." []
synonym: "aldooctose phosphates" RELATED [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:26187
name: polyprenyl phospho carbohydrate
synonym: "polyprenyl phospho carbohydrates" RELATED [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:24397
is_a: CHEBI:16460

[Term]
id: CHEBI:26185
name: polyprenyl glycosyl phosphate
synonym: "polyprenyl glycosyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26187

[Term]
id: CHEBI:15812
name: dolichyl beta-D-glucosyl phosphate
alt_id: CHEBI:4689
alt_id: CHEBI:23880
alt_id: CHEBI:14191
def: "A polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichyl beta-D-glucosyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-DVDHLLHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23875
relationship: is_conjugate_acid_of CHEBI:57525
is_a: CHEBI:26185

[Term]
id: CHEBI:17298
name: dolichyl D-xylosyl phosphate
alt_id: CHEBI:4687
alt_id: CHEBI:23878
alt_id: CHEBI:14196
alt_id: CHEBI:14195
def: "A dolichol phosphate that has formula C25H45O8P(C5H8)n." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dolichyl D-xylosyl phosphates" RELATED [ChEBI:]
synonym: "C25H45O8P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C30H53O8P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNWDPUAQSUCTOR-ZZUDPSPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23875
relationship: is_conjugate_acid_of CHEBI:58096
is_a: CHEBI:26185

[Term]
id: CHEBI:15809
name: dolichyl D-mannosyl phosphate
alt_id: CHEBI:23885
alt_id: CHEBI:4694
alt_id: CHEBI:14201
alt_id: CHEBI:14194
def: "A polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component." []
synonym: "alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphoryloxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichyl D-mannosyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "Dolichyl phosphate D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "C26H47O9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-JJMCDSPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23875
relationship: is_conjugate_acid_of CHEBI:57523
is_a: CHEBI:26185

[Term]
id: CHEBI:17624
name: dolichyl beta-D-mannosyl phosphate
alt_id: CHEBI:23881
alt_id: CHEBI:4690
alt_id: CHEBI:14192
def: "A dolichyl D-mannosyl phosphate that has formula C31H55O9P." []
synonym: "Dolichyl beta-D-mannosyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-DCNFWXCGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15809
relationship: is_conjugate_acid_of CHEBI:58211

[Term]
id: CHEBI:17223
name: polyprenyl glucosyl phosphate
alt_id: CHEBI:14863
alt_id: CHEBI:26204
alt_id: CHEBI:8320
synonym: "polyprenyl glucosyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26185

[Term]
id: CHEBI:28690
name: beta-D-glucosyl undecaprenyl phosphate
alt_id: CHEBI:22800
alt_id: CHEBI:10402
is_a: CHEBI:17223

[Term]
id: CHEBI:61253
name: alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate
def: "A polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group." []
synonym: "alpha-D-glucopyranosyl-diphospho-di-trans,poly-cis-undecaprenol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H102O12P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WADQQVAMGZIDFQ-ZMDJJFASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17223
relationship: is_conjugate_acid_of CHEBI:61254

[Term]
id: CHEBI:16046
name: alpha-D-galactosyl undecaprenyl diphosphate
alt_id: CHEBI:22383
alt_id: CHEBI:12315
alt_id: CHEBI:10240
def: "A polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment." []
synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactosyl-diphosphoundecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C61H102O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WADQQVAMGZIDFQ-NOHJVBJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
relationship: is_conjugate_acid_of CHEBI:57617

[Term]
id: CHEBI:16402
name: beta-D-mannosyl decaprenyl phosphate
alt_id: CHEBI:12385
alt_id: CHEBI:22810
alt_id: CHEBI:10409
is_a: CHEBI:26185

[Term]
id: CHEBI:24274
name: glucosaminylphosphodolichol
is_a: CHEBI:23875
is_a: CHEBI:26185

[Term]
id: CHEBI:17198
name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate
alt_id: CHEBI:4688
alt_id: CHEBI:23879
alt_id: CHEBI:14193
def: "A glucosaminylphosphodolichol that has formula C28H50NO9P(C5H8)n." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C28H50NO9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C33H58NO9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJAFYRSZBSGAET-QQFUYBAXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58050
is_a: CHEBI:24274

[Term]
id: CHEBI:18278
name: N-acetyl-D-glucosaminyldiphosphodolichol
alt_id: CHEBI:21535
alt_id: CHEBI:12458
alt_id: CHEBI:7136
alt_id: CHEBI:12568
def: "A glucosaminylphosphodolichol that has formula C28H51NO12P2(C5H8)n." []
synonym: "N-Acetyl-D-glucosaminyl-diphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C28H51NO12P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C33H59NO12P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSVKTXNITHYTDN-QQFUYBAXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58427
is_a: CHEBI:24274

[Term]
id: CHEBI:53028
name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate." []
synonym: "4-deoxy-4-formamido-1-O-(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl phosphate alpha-L-Ara4FN" RELATED [KEGG COMPOUND:]
synonym: "C61H100NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
relationship: is_conjugate_acid_of CHEBI:58909

[Term]
id: CHEBI:47039
name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate that has formula C60H100NO7P." []
synonym: "4-amino-4-deoxy-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl phosphate alpha-L-Ara4N" RELATED [KEGG COMPOUND:]
synonym: "C60H100NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-KIBZDBDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185

[Term]
id: CHEBI:60469
name: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate having eleven prenyl units and 4-deoxy-4-formamido-alpha-L-arabinopyranosyl as the glycosyl moiety." []
synonym: "4-deoxy-4-formamido-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H100NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTATMYQJZYGGT-CRHUQJHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
relationship: is_conjugate_acid_of CHEBI:60394

[Term]
id: CHEBI:60472
name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety." []
synonym: "4-amino-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-MEKAZKDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185

[Term]
id: CHEBI:62422
name: N-acetyl-D-fucosaminyl undecaprenyl diphosphate
def: "A polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage." []
synonym: "2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2,6-dideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-DD-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H105NO11P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTRCKQFHHUDBPZ-YOZHXUPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26185
relationship: is_conjugate_acid_of CHEBI:62249

[Term]
id: CHEBI:26186
name: polyprenyl phospho oligosaccharide
synonym: "polyprenyl phospho oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:26187
is_a: CHEBI:16916

[Term]
id: CHEBI:15926
name: dolichyl diphosphooligosaccharide
alt_id: CHEBI:4692
alt_id: CHEBI:25678
alt_id: CHEBI:23882
alt_id: CHEBI:14198
alt_id: CHEBI:14694
synonym: "dolichyl diphosphooligosaccharides" RELATED [ChEBI:]
synonym: "Oligosaccharide-PP-Dol" RELATED [KEGG COMPOUND:]
synonym: "Dolichyl diphosphooligosaccharide" EXACT [KEGG COMPOUND:]
synonym: "Oligosaccharide-diphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "C36H63N2O17P2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
relationship: is_conjugate_acid_of CHEBI:57570
is_a: CHEBI:26186

[Term]
id: CHEBI:23102
name: chitobiosyldiphosphodolichol
is_a: CHEBI:23875
is_a: CHEBI:37531
is_a: CHEBI:15926

[Term]
id: CHEBI:18341
name: diacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:7069
alt_id: CHEBI:13963
alt_id: CHEBI:23659
alt_id: CHEBI:21446
def: "A chitobiosyldiphosphodolichol compound having two acetyl substituents in unspecified positions." []
synonym: "diacetylchitobiosyldiphosphodolichols" RELATED [ChEBI:]
is_a: CHEBI:23102

[Term]
id: CHEBI:458
name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
is_a: CHEBI:18341

[Term]
id: CHEBI:12427
name: N,N'-diacetylchitobiosyldiphosphodolichol
def: "A diacetylchitobiosyldiphosphodolichol that has formula C36H64N2O17P2(C5H8)n." []
synonym: "N,N'-Diacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C36H64N2O17P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C41H72N2O17P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBRZRKKUHJLMCY-HRUJLXCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18341
relationship: is_conjugate_acid_of CHEBI:57269

[Term]
id: CHEBI:10248
name: alpha-D-glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
is_a: CHEBI:18341

[Term]
id: CHEBI:18824
name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
is_a: CHEBI:18341

[Term]
id: CHEBI:18825
name: (alpha-D-glucosyl)3-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
is_a: CHEBI:18341

[Term]
id: CHEBI:28049
name: (alpha-D-mannosyl)2-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18826
alt_id: CHEBI:460
is_a: CHEBI:18341

[Term]
id: CHEBI:37632
name: (alpha-D-mannosyl)3-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18827
alt_id: CHEBI:461
is_a: CHEBI:18341

[Term]
id: CHEBI:37633
name: (alpha-D-mannosyl)4-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18828
alt_id: CHEBI:462
def: "A diacetylchitobiosyldiphosphodolichol that has formula C71H122N2O42P2." []
synonym: "(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:]
synonym: "C56H98N2O42P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYYPTQKNNHAOBO-ANCZOWNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18341

[Term]
id: CHEBI:37634
name: (alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18829
alt_id: CHEBI:463
is_a: CHEBI:18341

[Term]
id: CHEBI:37635
name: (alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:464
alt_id: CHEBI:18830
is_a: CHEBI:18341

[Term]
id: CHEBI:37636
name: (alpha-D-mannosyl)7-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:465
alt_id: CHEBI:18831
is_a: CHEBI:18341

[Term]
id: CHEBI:37637
name: (alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18832
alt_id: CHEBI:466
is_a: CHEBI:18341

[Term]
id: CHEBI:37638
name: (alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18833
alt_id: CHEBI:467
is_a: CHEBI:18341

[Term]
id: CHEBI:22392
name: alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
is_a: CHEBI:18341

[Term]
id: CHEBI:28067
name: alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:22408
alt_id: CHEBI:10265
def: "A diacetylchitobiosyldiphosphodolichol that has formula C53H92N2O27P2." []
synonym: "alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:]
synonym: "C38H68N2O27P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXNPFZYOWOXRQK-WPFSCCOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18341

[Term]
id: CHEBI:27896
name: alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:10266
alt_id: CHEBI:22409
is_a: CHEBI:18341

[Term]
id: CHEBI:18396
name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:22809
alt_id: CHEBI:10408
alt_id: CHEBI:12347
def: "A diacetylchitobiosyldiphosphodolichol that has formula C32H58N2O22P2(C5H8)n." []
synonym: "beta-1,4-D-Mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C32H58N2O22P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMBCFQGXXHOGEH-LSMBNOQWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58472
is_a: CHEBI:18341

[Term]
id: CHEBI:21165
name: GDP-alpha-D-mannosylchitobiosyldiphosphodolichol
is_a: CHEBI:35244
is_a: CHEBI:23102

[Term]
id: CHEBI:53019
name: glycan G00008
def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage." []
synonym: "(Glc)3(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "C113H192N2O77P2" RELATED FORMULA [ChEBI:]
synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)71(141)89(53(32-125)175-101)180-100-58(114-42(7)128)70(140)90(52(31-124)174-100)181-110-88(158)96(69(139)57(179-110)36-164-103-85(155)95(184-107-84(154)79(149)92(55(34-127)177-107)183-105-81(151)73(143)61(131)45(24-117)167-105)68(138)56(178-103)35-163-102-83(153)78(148)91(54(33-126)176-102)182-104-80(150)72(142)60(130)44(23-116)166-104)187-112-99(77(147)65(135)48(27-120)172-112)190-113-98(76(146)64(134)49(28-121)173-113)189-109-86(156)93(66(136)50(29-122)170-109)185-108-87(157)94(67(137)51(30-123)169-108)186-111-97(75(145)63(133)47(26-119)171-111)188-106-82(152)74(144)62(132)46(25-118)168-106/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19+/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82-,83+,84+,85+,86+,87-,88+,89-,90-,91-,92-,93+,94+,95+,96+,97-,98+,99+,100+,101-,102+,103+,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSRIEQBVNYLVDQ-PCAUIPACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:53020
name: glycan G10599
def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage." []
synonym: "(Glc)2(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:]
synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)68(133)85(51(31-118)165-96)170-95-56(108-41(7)121)67(132)86(50(30-117)164-95)171-105-84(149)92(177-106-94(73(138)62(127)46(26-113)162-106)179-107-93(72(137)61(126)47(27-114)163-107)178-104-83(148)90(64(129)49(29-116)161-104)176-103-82(147)89(63(128)48(28-115)160-103)174-101-78(143)71(136)60(125)45(25-112)159-101)66(131)55(169-105)35-155-98-81(146)91(175-102-80(145)75(140)88(53(33-120)167-102)173-100-77(142)70(135)59(124)44(24-111)158-100)65(130)54(168-98)34-154-97-79(144)74(139)87(52(32-119)166-97)172-99-76(141)69(134)58(123)43(23-110)157-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96-,97+,98+,99-,100-,101-,102-,103-,104-,105+,106-,107-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MICPZJKUQZOIEV-UNWWXCMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:53022
name: glycan G00006
def: "A dolichyl diphosphooligosaccharide compound consisting of a branched heptasaccharide attached to the dolichyl chain via a diphosphate linkage." []
synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:]
synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYYPTQKNNHAOBO-ANCZOWNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:53023
name: glycan G10595
def: "A dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage." []
synonym: "C77H132N2O47P2" RELATED FORMULA [ChEBI:]
synonym: "C72H124N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/b32-15+,33-17+,34-19+/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76-,77-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRFNILJLLHZHCH-DIYMVKKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:53742
name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage." []
synonym: "(GlcNAc)2(Man)3(PP-Dol)" RELATED [KEGG GLYCAN:]
synonym: "C59H102N2O32P2" RELATED FORMULA [ChEBI:]
synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/b29-15+,30-17+,31-19+/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGHYELQSGASRRD-KMFPLLRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:59081
name: alpha-Gal-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." []
synonym: "(Gal)1(Glc)1(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:]
synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOEZCRGFNRYRNO-JCKXUJHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:59085
name: alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." []
synonym: "(GlcNAc)2(Man)2(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-74-83(69,70)82-84(71,72)81-51-39(55-33(8)60)43(64)48(36(25-58)77-51)79-50-38(54-32(7)59)42(63)49(35(24-57)76-50)80-53-47(68)45(66)41(62)37(78-53)26-73-52-46(67)44(65)40(61)34(23-56)75-52/h13,15,17,19,31,34-53,56-58,61-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,59)(H,55,60)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51?,52+,53+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICYFCNYPVWLQIE-DFLWHISNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:59088
name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." []
synonym: "(GlcNAc)2(Man)7(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:]
synonym: "C83H142N2O52P2" RELATED FORMULA [ChEBI:]
synonym: "C78H134N2O52P2(C5H5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/b33-15+,34-17+,35-19+/t36?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80+,81-,82-,83-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWYYAJLOGRNTHW-ZEWZEXCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:59091
name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:]
synonym: "(GlcNAc)2(Man)8(PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "C89H152N2O57P2" RELATED FORMULA [ChEBI:]
synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/b34-15+,35-17+,36-19+/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQLWXJDCXVHBGU-WSCSDPMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:59093
name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." []
synonym: "alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-alpha-GlcpNAc(PP-Dol)" RELATED [ChEBI:]
synonym: "(GlcNAc)2 (Man)9 (PP-Dol)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:]
synonym: "C95H162N2O62P2" RELATED FORMULA [ChEBI:]
synonym: "C90H154N2O62P2(C5H5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/b35-15+,36-17+,37-19+/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86-,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJWUBPJLKOKNEN-QFDIRLSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926

[Term]
id: CHEBI:61895
name: beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C42H74N2O22P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61934

[Term]
id: CHEBI:61898
name: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61935

[Term]
id: CHEBI:61900
name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61937

[Term]
id: CHEBI:61901
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H114N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61942

[Term]
id: CHEBI:61906
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H124N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61943

[Term]
id: CHEBI:61915
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man7GlcNAc2 branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C78H134N2O52P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61944

[Term]
id: CHEBI:61919
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61945

[Term]
id: CHEBI:61921
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C90H154N2O62P2(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61946

[Term]
id: CHEBI:61925
name: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C96H164N2O67P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C101H172N2O67P2/c1-35(2)13-9-14-36(3)15-10-16-37(4)17-11-18-38(5)19-12-20-39(6)21-22-147-171(141,142)170-172(143,144)169-91-55(103-41(8)115)67(127)81(51(32-113)157-91)160-90-54(102-40(7)114)66(126)82(50(31-112)156-90)161-97-80(140)85(164-100-89(74(134)62(122)47(28-109)154-100)168-101-88(73(133)61(121)48(29-110)155-101)167-96-79(139)83(63(123)49(30-111)151-96)162-93-75(135)68(128)56(116)42(23-104)148-93)65(125)53(159-97)33-145-92-78(138)84(163-99-87(72(132)60(120)46(27-108)153-99)166-95-77(137)70(130)58(118)44(25-106)150-95)64(124)52(158-92)34-146-98-86(71(131)59(119)45(26-107)152-98)165-94-76(136)69(129)57(117)43(24-105)149-94/h13,15,17,19,39,42-101,104-113,116-140H,9-12,14,16,18,20-34H2,1-8H3,(H,102,114)(H,103,115)(H,141,142)(H,143,144)/b36-15+,37-17+,38-19-/t39?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91?,92+,93-,94-,95-,96-,97+,98+,99-,100-,101-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMFREIZLXBMAEK-HUSDRQNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61947

[Term]
id: CHEBI:61927
name: alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19-/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOEZCRGFNRYRNO-CHLSTHFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61948

[Term]
id: CHEBI:61932
name: alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)
def: "A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc." []
synonym: "alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:]
synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101?,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWQYTKPSACUUIX-DIKZDDJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15926
relationship: is_conjugate_acid_of CHEBI:61949

[Term]
id: CHEBI:27720
name: tris(phosphoglyceryl)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:18838
alt_id: CHEBI:294
is_a: CHEBI:26186

[Term]
id: CHEBI:27738
name: tris(phosphoglyceryl)n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:18839
alt_id: CHEBI:295
is_a: CHEBI:26186

[Term]
id: CHEBI:28467
name: tris[glycosyl(phosphoglyceryl)]n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:18840
alt_id: CHEBI:296
is_a: CHEBI:26186

[Term]
id: CHEBI:15696
name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:22799
alt_id: CHEBI:10401
alt_id: CHEBI:12376
def: "A polyprenyl glycosyl diphosphate having beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment." []
synonym: "2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C69H115NO17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUCCUHBMBRNBLG-DOEOOMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:59985

[Term]
id: CHEBI:16073
name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:7185
alt_id: CHEBI:21598
alt_id: CHEBI:12553
def: "A polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units." []
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C71H118N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CALMUTCFVFZDOC-NFHVHFPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:60057

[Term]
id: CHEBI:61201
name: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
def: "A polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol." []
synonym: "alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C79H130O28P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZESDHPZHQIIGZ-LNZPCPEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61227

[Term]
id: CHEBI:61211
name: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
def: "An oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol." []
synonym: "D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol" RELATED [ChEBI:]
synonym: "beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "C85H140O33P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFMBRXXBELNQLT-OAHMHHMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61230

[Term]
id: CHEBI:62858
name: 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
def: "An oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative." []
synonym: "4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "4,6-O-(1-carboxyethylidene)-beta-D-mannopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "C88H142O35P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIYSMWRELQLQLB-JFOSXXDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:62860

[Term]
id: CHEBI:61240
name: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
def: "A polyprenyl phospho oligosaccharide that is a disaccharide consisting of two glucose residues linked via a diphospho group to undecaprenol." []
synonym: "beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H112O17P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHYLATBINJGPSB-DJAXFCFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61247

[Term]
id: CHEBI:61251
name: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
def: "A polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol." []
synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C73H122O22P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USQFNTGHPUIHAS-KQIVHAJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61252

[Term]
id: CHEBI:61533
name: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate
def: "A polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units." []
synonym: "4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-OO-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphory)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C79H129N3O22P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78?,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSONHUYFSWYIME-BINAQSQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61496

[Term]
id: CHEBI:61561
name: beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol
alt_id: CHEBI:62960
def: "A polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units." []
synonym: "2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-ManpNAcA-(1->4)-alpha-D-GlcpNAc-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol" RELATED [ChEBI:]
synonym: "C71H116N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "C71H116N2O18P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGGGNUSEBUZFTR-YETNCWQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:61495

[Term]
id: CHEBI:62425
name: alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." []
synonym: "alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C69H115NO16P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILEUMOHGJLLHBD-ZBMKVMBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:62256

[Term]
id: CHEBI:62427
name: alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." []
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C75H125NO20P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYNYZURGNSGTSC-AVKZOUTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:62257

[Term]
id: CHEBI:62430
name: alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage." []
synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose" RELATED [IUPAC:]
synonym: "C81H135NO24P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKQRBXXUTZUYJO-ISYBSGIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186
relationship: is_conjugate_acid_of CHEBI:62258

[Term]
id: CHEBI:62435
name: 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate
def: "A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage." []
synonym: "2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C73H119N3O17P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHNAHLCSIUJLNH-BLNXMJBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26186

[Term]
id: CHEBI:24962
name: ketoaldonic acid phosphate
synonym: "ketoaldonic acid phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:16925
name: 6-phospho-5-dehydro-2-deoxy-D-gluconic acid
alt_id: CHEBI:12116
alt_id: CHEBI:12229
alt_id: CHEBI:19551
alt_id: CHEBI:2230
alt_id: CHEBI:1075
alt_id: CHEBI:20751
def: "A ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position." []
synonym: "2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:]
synonym: "5-Dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "6-phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:]
synonym: "5-dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLUPOJQIFXQXIT-CVYQJGLWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57949
is_a: CHEBI:24962

[Term]
id: CHEBI:18069
name: 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid
alt_id: CHEBI:11552
alt_id: CHEBI:1494
alt_id: CHEBI:11788
alt_id: CHEBI:20006
def: "A ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position." []
synonym: "3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-octulosonate 8-phosphate" RELATED [KEGG COMPOUND:]
synonym: "3-deoxy-D-manno-octulosonate 8-phosphate" RELATED [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [ChEBI:]
synonym: "C8H15O11P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTNBXJBOAIDPME-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58368
is_a: CHEBI:24962

[Term]
id: CHEBI:18150
name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid
alt_id: CHEBI:11785
alt_id: CHEBI:11544
alt_id: CHEBI:29477
alt_id: CHEBI:20003
alt_id: CHEBI:1053
alt_id: CHEBI:11786
alt_id: CHEBI:19523
def: "A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position." []
synonym: "3-deoxy-D-arabino-heptulosonate-7-phosphate" RELATED [ChemIDplus:]
synonym: "3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Dahp" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-arabino-heptulosonic acid 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "DAHP" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-arabino-heptulonate 7-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H13O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJWIPEXIFFQAQZ-PUFIMZNGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58394
is_a: CHEBI:24962

[Term]
id: CHEBI:15865
name: 6-phospho-2-dehydro-D-gluconate(1-)
alt_id: CHEBI:12228
def: "A ketoaldonic acid phosphate that has formula C6H10O10P." []
synonym: "6-O-phosphono-D-fructosonate" RELATED [ChEBI:]
synonym: "6-O-phosphono-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24962
relationship: is_conjugate_base_of CHEBI:2229
relationship: is_conjugate_acid_of CHEBI:20750

[Term]
id: CHEBI:20750
name: 6-phospho-2-dehydro-D-gluconate(3-)
def: "A ketoaldonic acid phosphate that has formula C6H8O10P." []
synonym: "6-O-phosphonato-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphonato-D-fructosonate" RELATED [ChEBI:]
synonym: "C6H8O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-JJYYJPOSSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24962
relationship: is_conjugate_base_of CHEBI:15865

[Term]
id: CHEBI:41584
name: 6-O-phosphono-beta-D-psicofuranosonic acid
is_a: CHEBI:24962

[Term]
id: CHEBI:16916
name: oligosaccharide phosphate
alt_id: CHEBI:14693
alt_id: CHEBI:7760
alt_id: CHEBI:25677
def: "An oligosaccharide in which at least one hydroxy group has been phosphorylated." []
synonym: "oligosaccharide phosphates" RELATED [ChEBI:]
synonym: "oligosaccharide phosphate" EXACT [UniProt:]
is_a: CHEBI:50699
is_a: CHEBI:26816

[Term]
id: CHEBI:59284
name: E. coli strain F470  LPS core oligosaccharide 1
def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end.  The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." []
synonym: "E. coli R1 OS 1 core" RELATED [ChEBI:]
synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLHOMHGPUEVGI-HWBUVGAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59309
name: E. coli strain F576 LPS core oligosaccharide
def: "A phosphorylated branched thirteen-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "E. coli R2 core" RELATED [ChEBI:]
synonym: "alpha-D-GlupNAc-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Glup-(->2)-alpha-D-Glup-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:]
synonym: "C87H151N3O83P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTAHWKCXLUVZPO-QFNIELJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59316
name: E. coli strain F653 LPS core oligosaccharide 1
def: "A phosphorylated branched twelve-membered oligosaccharide consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653." []
synonym: "alpha-D-GlupN-(1->3)-[alpha-D-Glup-(1->2)-alpha-D-Glup-(1->2)]-alpha-D-Galp-(1->3)-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:]
synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)]-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-a-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "E. coli R3 OS 1 core" RELATED [ChEBI:]
synonym: "C79H139N3O77P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H139N3O77P4/c80-29-39(105)33(99)22(7-87)136-67(29)148-59-38(104)26(11-91)140-75(65(59)152-74-62(44(110)35(101)24(9-89)139-74)151-70-47(113)42(108)34(100)23(8-88)137-70)147-58-37(103)25(10-90)138-71(48(58)114)149-61-50(116)73(145-54(64(61)158-162(127,128)129)20(97)12-133-69-46(112)43(109)45(111)51(143-69)16(93)3-83)150-60-49(115)72(144-53(18(95)5-85)63(60)157-161(124,125)126)146-57-21(153-79(77(119)120)1-15(92)32(98)52(154-79)17(94)4-84)2-78(76(117)118,155-55(57)19(96)6-86)135-14-28-56(156-160(121,122)123)41(107)31(82)66(142-28)134-13-27-36(102)40(106)30(81)68(141-27)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZSZZMQSTXNAIN-NXQKLZQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59318
name: E. coli strain F2513 LPS core oligosaccharide
def: "A phosphorylated branched twelve-membered oligosaccharide consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." []
synonym: "alpha-Kdop-(2->4)-[beta-D-Galp-(1->3)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:]
synonym: "E. coli R4 core" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2,4-dideoxy-1-O-phosphono-alpha-D-xylo-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLHOMHGPUEVGI-QELSFTBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59320
name: Salmonella enterica sv. Minnesota LPS core oligosaccharide
def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno -heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->6)-[alpha-D-Glup-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [ChEBI:]
synonym: "Salmonella enterica R1 core" RELATED [ChEBI:]
synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C79H138N2O78P4/c80-29-38(103)36(101)26(141-67(29)159-163(130,131)132)12-134-66-30(81)39(104)57(156-160(121,122)123)28(143-66)14-136-78(76(117)118)2-21(153-79(77(119)120)1-15(90)31(96)53(154-79)17(92)4-83)58(56(155-78)19(94)6-85)147-72-50(115)60(64(157-161(124,125)126)54(145-72)18(93)5-84)150-73-51(116)61(65(158-162(127,128)129)55(146-73)20(95)11-133-69-47(112)42(107)45(110)52(144-69)16(91)3-82)149-71-49(114)59(37(102)27(142-71)13-135-68-46(111)40(105)32(97)22(7-86)137-68)148-74-63(44(109)35(100)24(9-88)139-74)152-75-62(43(108)34(99)25(10-89)140-75)151-70-48(113)41(106)33(98)23(8-87)138-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGRNNZCUXGUHRJ-TUCDDBJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59421
name: beta-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "A 1,4'-bisphosphorylated glucosamine disaccharide corresponding to the carbohydrate portion of E. coli J-5 lipid A." []
synonym: "beta-GlcN-4P-(1-6)-alpha-GlcN-1P" RELATED [ChEBI:]
synonym: "2-amino-6-O-(2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H26N2O15P2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26N2O15P2/c13-5-8(17)7(16)4(27-12(5)29-31(22,23)24)2-25-11-6(14)9(18)10(3(1-15)26-11)28-30(19,20)21/h3-12,15-18H,1-2,13-14H2,(H2,19,20,21)(H2,22,23,24)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOXZUYOOTJSKKW-GQJDJNEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:16916

[Term]
id: CHEBI:59464
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo
def: "A branched octasaccharide corresponding to the core oligosaccharide of  N. meningitis L3,7,9 type." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L3, 7, 9 OS" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep(1->3)]-L-alpha-D-Hep(1->5)-alphaKdo" RELATED [ChEBI:]
synonym: "Core oligosaccharide N. meningitis L3,7,9 type" RELATED [ChEBI:]
synonym: "C58H100N3O48P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKRDBMVPRFCOMS-NLBRRBSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59483
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp(1->4)-beta-D-Glcp(1->4)-\{alpha-D-GlcpNAc(1->2)-[alpha-D-Glcp(1->3)]-7-PEA-L-alpha-D-Hepp-(1->3)\}-L-alpha-D-Hepp-(1->5)-alpha-Kdo
def: "A branched nonasaccharide corresponding to the core oligosaccharide of N. meningitis L2 type." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal(1->4)-beta-D-Glc(1->4)-[alpha-D-Glc(1->3)]-7-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo" RELATED [ChEBI:]
synonym: "Core oligosaccharide N. meningitis L2 type" RELATED [ChEBI:]
synonym: "C64H110N3O53P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H110N3O53P/c1-15(76)66-27-33(86)29(82)21(8-70)104-55(27)119-54-51(116-58-39(92)36(89)31(84)23(10-72)106-58)41(94)44(20(81)14-103-121(100,101)102-4-3-65)110-62(54)117-52-43(96)61(111-45-17(78)5-64(99,63(97)98)120-47(45)19(80)7-69)112-46(18(79)6-68)53(52)118-59-40(93)37(90)49(26(13-75)109-59)114-60-42(95)50(32(85)24(11-73)107-60)115-56-28(67-16(2)77)34(87)48(25(12-74)108-56)113-57-38(91)35(88)30(83)22(9-71)105-57/h17-62,68-75,78-96,99H,3-14,65H2,1-2H3,(H,66,76)(H,67,77)(H,97,98)(H,100,101)/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62-,64-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYDSPEOVMRHSLP-CKQBTTMUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:59257
name: alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P
def: "A trisaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues.  The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella." []
synonym: "alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O21P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37O21P/c21-1-4(23)14-10(28)9(27)11(29)19(39-14)36-3-5(24)15-17(41-42(33,34)35)16(13(31)18(32)38-15)40-20-12(30)8(26)7(25)6(2-22)37-20/h4-32H,1-3H2,(H2,33,34,35)/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZELTWDGCNLKHSH-SZCITUTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:16916

[Term]
id: CHEBI:59615
name: 6P-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp
def: "A trisaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." []
synonym: "beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6P-[beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:]
synonym: "PO4-6-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "C18H33O19P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33O19P/c19-1-4-7(21)9(23)12(26)17(34-4)37-15-8(22)6(3-32-38(29,30)31)35-18(13(15)27)36-14-5(2-20)33-16(28)11(25)10(14)24/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7+,8+,9+,10-,11+,12-,13-,14-,15+,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPRPEQRSDHTXEP-SJIFLGHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:16916

[Term]
id: CHEBI:59617
name: 6-P-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp
def: "A tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." []
synonym: "alpha-L-arabinofuranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-6-O-phosohono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-arabinosyl-(1->2)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "6-P-[alpha-L-Ara-(1->2)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:]
synonym: "PO4-6-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "C23H41O23P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41O23P/c24-1-5-9(27)12(30)19(46-21-15(33)10(28)6(2-25)41-21)23(42-5)45-18-11(29)8(4-39-47(36,37)38)43-22(16(18)34)44-17-7(3-26)40-20(35)14(32)13(17)31/h5-35H,1-4H2,(H2,36,37,38)/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17-,18+,19-,20+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBPIVIAUCLQNKS-CLAPQHCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126
is_a: CHEBI:16916

[Term]
id: CHEBI:59619
name: 6-P-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp
def: "A pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan." []
synonym: "beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-P-[beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:]
synonym: "PO(4)-6-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "C30H53O29P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H53O29P/c31-1-6-11(35)15(39)18(42)27(52-6)57-23-12(36)7(2-32)53-28(19(23)43)58-24-13(37)8(3-33)54-29(20(24)44)59-25-14(38)10(5-50-60(47,48)49)55-30(21(25)45)56-22-9(4-34)51-26(46)17(41)16(22)40/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLIPZPQDQLCALD-UTVNXLNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369
is_a: CHEBI:16916

[Term]
id: CHEBI:59946
name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo
def: "A branched hexasaccharide corresponding to part of the lipooligosaccharide from N. gonorrhoeae L8." []
synonym: "N. gonorrhoeae L8 LOS oligosaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-N-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-Glc(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-alpha-Kdo" RELATED [ChEBI:]
synonym: "C44H77N2O38P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H77N2O38P/c1-11(53)46-19-22(60)20(58)16(8-50)73-38(19)82-37-35(84-85(70,71)72-3-2-45)27(65)29(13(55)5-47)76-42(37)80-34-28(66)41(77-30-12(54)4-44(69,43(67)68)83-32(30)15(57)7-49)78-31(14(56)6-48)36(34)81-40-26(64)24(62)33(18(10-52)75-40)79-39-25(63)23(61)21(59)17(9-51)74-39/h12-42,47-52,54-66,69H,2-10,45H2,1H3,(H,46,53)(H,67,68)(H,70,71)/t12-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GITSKHJBUVKZQB-FRSBDMLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916

[Term]
id: CHEBI:60383
name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "A six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached." []
synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:]
synonym: "(GlcN)2 (Kdo)4 (P)2" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H74N2O43P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H74N2O43P2/c45-21-28(61)25(58)19(80-36(21)89-91(74,75)76)9-77-35-22(46)29(62)34(88-90(71,72)73)20(81-35)10-79-42(38(65)66)3-17(26(59)32(85-42)15(54)7-49)83-44(40(69)70)4-18(82-43(39(67)68)2-12(51)24(57)31(86-43)14(53)6-48)27(60)33(87-44)16(55)8-78-41(37(63)64)1-11(50)23(56)30(84-41)13(52)5-47/h11-36,47-62H,1-10,45-46H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,71,72,73)(H2,74,75,76)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,41-,42-,43-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTLSYBUGJYOKCZ-JONMGTORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:22485

[Term]
id: CHEBI:60381
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc
def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo(2->4)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:]
synonym: "C40H65N2O35P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N2O35P/c1-11(46)41-21-27(56)24(53)19(70-33(21)58)9-68-34-22(42-12(2)47)28(57)32(77-78(65,66)67)20(71-34)10-69-38(35(59)60)4-17(25(54)30(74-38)15(50)7-44)73-40(37(63)64)5-18(26(55)31(76-40)16(51)8-45)72-39(36(61)62)3-13(48)23(52)29(75-39)14(49)6-43/h13-34,43-45,48-58H,3-10H2,1-2H3,(H,41,46)(H,42,47)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAQWULMIRVNUIZ-HDORSMDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:16916

[Term]
id: CHEBI:60391
name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc
def: "An amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:]
synonym: "C48H77N2O42P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H77N2O42P/c1-13(54)49-25-32(67)29(64)23(84-39(25)69)11-81-40-26(50-14(2)55)33(68)38(92-93(78,79)80)24(85-40)12-83-46(42(72)73)5-21(30(65)36(89-46)19(60)9-53)87-48(44(76)77)6-22(86-47(43(74)75)4-16(57)28(63)35(90-47)18(59)8-52)31(66)37(91-48)20(61)10-82-45(41(70)71)3-15(56)27(62)34(88-45)17(58)7-51/h15-40,51-53,56-69H,3-12H2,1-2H3,(H,49,54)(H,50,55)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,78,79,80)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKHKTRMPVHYCSJ-MRKOSLCGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:22485

[Term]
id: CHEBI:61714
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "A six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." []
synonym: "Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcN)2 (Kdo)3 (P)2" RELATED [KEGG GLYCAN:]
synonym: "C36H62N2O36P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62N2O36P2/c37-17-23(50)21(48)15(67-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(68-29)8-66-35(32(54)55)3-14(22(49)26(71-35)12(44)5-40)69-36(33(56)57)2-10(42)20(47)27(72-36)13(45)6-65-34(31(52)53)1-9(41)19(46)25(70-34)11(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCQHUPKFPXAXQC-QHJNOUJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:16916

[Term]
id: CHEBI:61860
name: beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha
def: "A tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue." []
synonym: "beta-D-glucopyranosyl-(1->4)-[glycerol-2-phosphate->3][alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranoside" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:]
synonym: "beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Galp-(1->4)-beta-L-Rhap" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H49O24P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(=O)OC(CO)CO)O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H49O24P/c1-7-12(32)14(34)18(38)25(44-7)49-23-22(51-52(41,42)50-9(3-28)4-29)21(48-26-19(39)15(35)13(33)10(5-30)45-26)11(6-31)46-27(23)47-20-8(2)43-24(40)17(37)16(20)36/h7-40H,3-6H2,1-2H3,(H,41,42)/t7-,8-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQMXJODZIXFTHO-AJHHDGCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:50126

[Term]
id: CHEBI:61862
name: 3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp
def: "A trisaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively." []
synonym: "3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (LRha)1 (P)1" RELATED [KEGG GLYCAN:]
synonym: "C18H33O18P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33O18P/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)13(6(3-20)32-16(15)27)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H2,28,29,30)/t4-,5+,6+,7-,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQGHLSPDEKYYQC-XLTMPCPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:27150

[Term]
id: CHEBI:61868
name: 3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap
def: "A branched tetrasaccharide consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-L-mannose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:]
synonym: "3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap" RELATED [ChEBI:]
synonym: "3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:]
synonym: "3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:]
synonym: "C24H43O22P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H43O22P/c1-5-9(27)11(29)14(32)22(40-5)45-20-15(33)18(44-23-16(34)19(46-47(36,37)38)10(28)7(3-25)41-23)8(4-26)42-24(20)43-17-6(2)39-21(35)13(31)12(17)30/h5-35H,3-4H2,1-2H3,(H2,36,37,38)/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+,15-,16+,17-,18-,19-,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVLCZNGPHDLPQN-KIFNXHISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:50126

[Term]
id: CHEBI:62293
name: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
def: "A branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis." []
synonym: "beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H79N2O40P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(64)23(62)19(10-53)77-39(21)84-38-36(88-89(74,75)76-3-2-47)28(67)30(14(57)6-49)79-42(38)82-35-29(68)41(80-32(16(59)8-51)37(35)83-40-27(66)26(65)24(63)20(11-54)78-40)81-34-18(5-45(73,43(69)70)86-33(34)17(60)9-52)85-46(44(71)72)4-13(56)22(61)31(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40+,41-,42-,45-,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZVMAWLJAIJQGY-QZUVMWMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16916
is_a: CHEBI:61855

[Term]
id: CHEBI:62642
name: beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P
def: "A nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS)." []
synonym: "beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-gulopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C58H100N2O54P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H100N2O54P2/c59-23-31(76)30(75)20(103-49(23)114-116(93,94)95)9-96-48-24(60)32(77)43(113-115(90,91)92)22(104-48)11-98-57(55(86)87)2-15(110-58(56(88)89)1-12(67)25(70)41(111-58)13(68)3-61)44(42(112-57)14(69)4-62)106-53-40(85)46(108-51-38(83)34(79)27(72)17(6-64)100-51)45(107-50-37(82)33(78)26(71)16(5-63)99-50)21(105-53)10-97-54-47(36(81)29(74)19(8-66)102-54)109-52-39(84)35(80)28(73)18(7-65)101-52/h12-54,61-85H,1-11,59-60H2,(H,86,87)(H,88,89)(H2,90,91,92)(H2,93,94,95)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53-,54-,57-,58-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKKVBYHIVSUKDN-GSTFRGTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:16916

[Term]
id: CHEBI:62664
name: alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P
def: "A ten-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo, one N-acetylglucosamine and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS)." []
synonym: "alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H113N3O59P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H113N3O59P2/c1-14(77)69-29-39(90)31(82)19(6-72)111-57(29)122-54-43(94)35(86)23(10-76)115-62(54)120-51-25(12-109-61-53(42(93)34(85)22(9-75)114-61)123-59-45(96)41(92)33(84)21(8-74)113-59)118-60(46(97)52(51)121-58-44(95)40(91)32(83)20(7-73)112-58)119-50-18(124-66(64(100)101)2-15(78)30(81)47(125-66)16(79)4-70)3-65(63(98)99,126-48(50)17(80)5-71)110-13-26-49(127-129(102,103)104)38(89)28(68)55(117-26)108-11-24-36(87)37(88)27(67)56(116-24)128-130(105,106)107/h15-62,70-76,78-97H,2-13,67-68H2,1H3,(H,69,77)(H,98,99)(H,100,101)(H2,102,103,104)(H2,105,106,107)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMKIZDVRRZUMJC-IZYXMCMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:16916

[Term]
id: CHEBI:36974
name: aminoglycoside phosphate
synonym: "aminoglycoside phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:26787
name: streptomycin phosphate
synonym: "streptomycin phosphates" RELATED [ChEBI:]
synonym: "streptomycin phosphate" EXACT [ChEBI:]
is_a: CHEBI:26788
is_a: CHEBI:36974

[Term]
id: CHEBI:27599
name: 3'-deoxydihydrostreptomycin 3''-phosphate
alt_id: CHEBI:19844
alt_id: CHEBI:1339
def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." []
synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Deoxydihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H42N7O14P" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVYIIYNMXYWZJH-SPEROGKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787
is_a: CHEBI:19848

[Term]
id: CHEBI:27553
name: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate
alt_id: CHEBI:1340
alt_id: CHEBI:19845
def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O18P2." []
synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAODGIPKEKRVEC-MLIDHZNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787
is_a: CHEBI:19848

[Term]
id: CHEBI:27944
name: 3'-deoxydihydrostreptomycin 3'',6-bisphosphate
alt_id: CHEBI:19846
alt_id: CHEBI:1341
def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O17P2." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C21H43N7O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVNBAUCASRIGKP-AWMQQPGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787
is_a: CHEBI:19848

[Term]
id: CHEBI:28590
name: 3'-deoxydihydrostreptomycin 6-phosphate
alt_id: CHEBI:1342
alt_id: CHEBI:19847
def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Deoxydihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H42N7O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJIOWVLIRDRGSB-MLIDHZNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787
is_a: CHEBI:19848

[Term]
id: CHEBI:27918
name: dihydrostreptomycin 3''-phosphate
alt_id: CHEBI:4586
alt_id: CHEBI:23768
def: "A streptomycin phosphate that has formula C21H42N7O15P." []
synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISHZQVDNXXXTHD-GOUKQLAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787

[Term]
id: CHEBI:17751
name: dihydrostreptomycin 3'alpha,6-bisphosphate
alt_id: CHEBI:14162
alt_id: CHEBI:4587
alt_id: CHEBI:23769
def: "A streptomycin phosphate that has formula C21H43N7O18P2." []
synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDDYYKRGKUKSLN-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58259
is_a: CHEBI:26787

[Term]
id: CHEBI:28703
name: dihydrostreptomycin 3'alpha-phosphate
alt_id: CHEBI:4588
alt_id: CHEBI:23770
def: "A streptomycin phosphate that has formula C21H42N7O15P." []
synonym: "(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrostreptomycin 3'alpha-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYLJNXXMQIXPAD-PQMJGINDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787

[Term]
id: CHEBI:28333
name: dihydrostreptomycin 3'',6-bisphosphate
alt_id: CHEBI:4589
alt_id: CHEBI:23771
def: "A streptomycin phosphate that has formula C21H43N7O18P2." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWOLTUKRSULKST-PNUZMXECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26787

[Term]
id: CHEBI:16505
name: dihydrostreptomycin 6-phosphate
alt_id: CHEBI:4590
alt_id: CHEBI:23772
alt_id: CHEBI:14163
def: "The 6-O-phospho derivative of dihydrostreptomycin." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCRWHJGCOKPJBN-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57797
is_a: CHEBI:26787

[Term]
id: CHEBI:15715
name: streptomycin 3''-phosphate
alt_id: CHEBI:15120
alt_id: CHEBI:26785
alt_id: CHEBI:9285
def: "A streptomycin phosphate having the phosphate group placed at the 3''-position." []
synonym: "streptomycin 3''-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptomycin 3''-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFUAJTIVTIKBSB-GOUKQLAUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57482
is_a: CHEBI:26787

[Term]
id: CHEBI:16479
name: streptomycin 6-phosphate
alt_id: CHEBI:26786
alt_id: CHEBI:9286
alt_id: CHEBI:15121
def: "A streptomycin phosphate that has formula C21H40N7O15P." []
synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptomycin 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWVNOTYEDMJNDA-TWBNDLJKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57787
is_a: CHEBI:26787

[Term]
id: CHEBI:16528
name: 2''-nucleotidylgentamycin
alt_id: CHEBI:11391
alt_id: CHEBI:819
alt_id: CHEBI:19210
synonym: "2''-nucleotidylgentamycins" RELATED [ChEBI:]
synonym: "2''-nucleotidylgentamicin" RELATED [UniProt:]
synonym: "2''-Nucleotidylgentamicin" RELATED [KEGG COMPOUND:]
is_a: CHEBI:36974
is_a: CHEBI:17833

[Term]
id: CHEBI:27557
name: 2''-nucleotidylkanamycin
alt_id: CHEBI:19211
alt_id: CHEBI:820
is_a: CHEBI:36974
is_a: CHEBI:24951

[Term]
id: CHEBI:16861
name: 7''-O-phosphohygromycin B
alt_id: CHEBI:2243
alt_id: CHEBI:20763
alt_id: CHEBI:12241
def: "A hygromycin that has formula C20H38N3O16P." []
synonym: "(1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7''-O-Phosphohygromycin" RELATED [KEGG COMPOUND:]
synonym: "7''-O-phosphohygromycin B" EXACT [ChEBI:]
synonym: "C20H38N3O16P" RELATED FORMULA [ChEBI:]
synonym: "C20H38N3O16P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDJWTKQJOKVHBW-NZSRVPFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36974
relationship: is_conjugate_base_of CHEBI:57929
is_a: CHEBI:24753

[Term]
id: CHEBI:16823
name: kanamycin A 3'-phosphate
alt_id: CHEBI:14488
alt_id: CHEBI:6105
alt_id: CHEBI:24946
def: "An aminoglycoside phosphate that has formula C18H37N4O14P." []
synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kanamycin 3'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C18H37N4O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYGWYFIZOSNIDM-CAFUKSGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36974
relationship: is_conjugate_base_of CHEBI:57909

[Term]
id: CHEBI:52138
name: 4-O-phosphohygromycin B
def: "An aminoglycoside phosphate that has formula C20H38N3O16P." []
synonym: "(1R,2S,3R,5S,6R)-3-amino-2-hydroxy-5-(methylamino)-6-(phosphonooxy)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-phosphorylhygromycin B" RELATED [ChEBI:]
synonym: "C20H38N3O16P" RELATED FORMULA [ChEBI:]
synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYTZKXOAVUXHFS-DMVNDESQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36974
relationship: is_conjugate_base_of CHEBI:59917

[Term]
id: CHEBI:37040
name: C-nucleoside phosphate
synonym: "C-nucleoside phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:18116
name: pseudouridine 5'-phosphate
alt_id: CHEBI:8611
alt_id: CHEBI:26365
alt_id: CHEBI:14965
def: "A C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position." []
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol" RELATED [ChEBI:]
synonym: "5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "Pseudouridine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37040
relationship: is_conjugate_acid_of CHEBI:58380

[Term]
id: CHEBI:37429
name: aldonolactone phosphate
synonym: "aldonolactone phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:37549
name: glycoside phosphate
synonym: "glycoside phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:9003
name: salicin 6-phosphate
def: "A glycoside phosphate that has formula C13H19O10P." []
synonym: "2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicin 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Salicin-6P" RELATED [KEGG COMPOUND:]
synonym: "C13H19O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSJKOMDYZYBBLV-UJPOAAIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37549

[Term]
id: CHEBI:27887
name: 6-phospho-beta-D-galactoside
alt_id: CHEBI:13617
alt_id: CHEBI:2232
alt_id: CHEBI:20754
synonym: "6-phospho-beta-D-galactosides" RELATED [ChEBI:]
synonym: "6-Phospho-beta-D-galactoside" EXACT [KEGG COMPOUND:]
synonym: "C6H12O9PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:37549
relationship: is_conjugate_acid_of CHEBI:58534

[Term]
id: CHEBI:61849
name: beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate
def: "A glycoside phosphate comprising D-ribitol-5-phosphate having a beta-D-ribosyl residue attached at the 1-position." []
synonym: "5-O-phosphono-1-O-beta-D-ribofuranosyl-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21O12P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21O12P/c11-1-6-8(15)9(16)10(22-6)20-2-4(12)7(14)5(13)3-21-23(17,18)19/h4-16H,1-3H2,(H2,17,18,19)/t4-,5+,6+,7-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWGOVVCXUKJSKW-DWMNMWHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37549

[Term]
id: CHEBI:61848
name: [3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]n
def: "A biomacromolecule consisting of a backbone of beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages." []
synonym: "poly-3-beta-D-ribose-(1,1)-D-ribitol-5-phosphate" RELATED [ChEBI:]
synonym: "PRP" RELATED [ChEBI:]
synonym: "C11H22O11P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33694

[Term]
id: CHEBI:62021
name: [3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]3
def: "A trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages." []
synonym: "PRP3" RELATED [ChEBI:]
synonym: "C30H59O34P3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H59O34P3/c31-1-16-22(43)23(44)28(60-16)54-4-10(34)20(41)14(38)8-58-66(50,51)64-27-18(3-33)62-30(25(27)46)56-6-12(36)21(42)15(39)9-59-67(52,53)63-26-17(2-32)61-29(24(26)45)55-5-11(35)19(40)13(37)7-57-65(47,48)49/h10-46H,1-9H2,(H,50,51)(H,52,53)(H2,47,48,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NREIOERVEJDBJP-KFDLCVIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37549

[Term]
id: CHEBI:37639
name: polysaccharide phosphate
synonym: "polysaccharide phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:16178
name: phosphomannan
alt_id: CHEBI:11119
alt_id: CHEBI:11118
alt_id: CHEBI:18841
alt_id: CHEBI:297
def: "A polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate." []
is_a: CHEBI:37639
is_a: CHEBI:28808

[Term]
id: CHEBI:59628
name: phosphopeptidomannan
def: "A phosphomannan consisting of a homopolymeric beta-(1->2)-linked mannan portion connected to a peptide via a phosphodiester linkage." []
synonym: "phosphopeptidomannans" RELATED [ChEBI:]
is_a: CHEBI:16178

[Term]
id: CHEBI:14808
name: phospho-alpha-glucan
def: "An alpha-glucan having a phosphate group in an unspecified position." []
synonym: "phospho-alpha-glucans" RELATED [ChEBI:]
is_a: CHEBI:37639

[Term]
id: CHEBI:59325
name: pneumococcal strain CSR SCS2 polysaccharide
def: "A bacterial polysaccharide phosphate composed of a backbone of tetrasaccharide-ribitol repeating units that are linked to each other by a phosphodiester linkage between position 5 of a D-ribitol residue and position 6 of a beta-D-glucopyranosyl residue." []
synonym: "C-polysaccharide" RELATED [ChEBI:]
synonym: "[(->6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-[CHO-P-(O)-6-]-alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->1)-D-ribitol-5-P-(O->)]n" RELATED [ChEBI:]
synonym: "C40H74N5O28P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37639
is_a: CHEBI:33694

[Term]
id: CHEBI:61653
name: pneumococcal C-polysaccharide
def: "A polysaccharide phosphate composed of a backbone of tetrasaccharide-ribitol repeating units that are linked to each other by a phosphodiester linkage between position 5 of a D-ribitol residue and position 6 of a beta-D-glucopyranosyl residue." []
synonym: "[6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-alpha-D-GalpNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalpN-(1->1)-D-ribitol-5-P-(O->]n" RELATED [ChEBI:]
synonym: "C-polysaccharide" RELATED [ChEBI:]
synonym: "[6)-beta-D-Glc-(1->3)-alpha-AAT-(1->4)-alpha-D-GalNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalN-(1->1)-D-ribitol-5-P-(O->]n" RELATED [ChEBI:]
synonym: "C38H72N5O27P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37639
is_a: CHEBI:33694

[Term]
id: CHEBI:62986
name: [4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-1-P-(O->]n
def: "A polysaccharide phosphate composed of a backbone of beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->3)-alpha-L-Rha-1-P repeating units connected by phosphodiester linkages between position 1 of the Rha residues and position 4 of the ManNAc residues." []
synonym: "Streptococcus pneumoniae serotype 19A pneumococcal polysaccharide" RELATED [ChEBI:]
synonym: "[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->3)-alpha-L-Rha-1-P-(O->]n" RELATED [ChEBI:]
synonym: "C20H34NO17P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37639
is_a: CHEBI:33694

[Term]
id: CHEBI:62987
name: [4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-1-P-(O->]n
def: "A polysaccharide phosphate composed of a backbone of beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->2)-alpha-L-Rha-1-P repeating units connected by phosphodiester linkages between position 1 of the Rha residues and position 4 of the ManNAc residues." []
synonym: "[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->2)-alpha-L-Rha-1-P-(O->]n" RELATED [ChEBI:]
synonym: "Streptococcus pneumoniae serotype 19F pneumococcal polysaccharide" RELATED [ChEBI:]
synonym: "C20H34NO17P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33694
is_a: CHEBI:37639

[Term]
id: CHEBI:37702
name: aldonate ester phosphate
synonym: "aldonate ester phosphates" RELATED [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:26945
name: thiamine phosphate
synonym: "thiamine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:38338

[Term]
id: CHEBI:19435
name: 2-acetylthiamine diphosphate
is_a: CHEBI:26945

[Term]
id: CHEBI:18284
name: thiamine(1+) triphosphate(1-)
alt_id: CHEBI:26946
alt_id: CHEBI:15232
def: "A thiamine phosphate that has formula C12H19N4O10P3S." []
synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TTP" RELATED [ChEBI:]
synonym: "C12H19N4O10P3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWLROWZYZPNOFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9534
is_a: CHEBI:26945

[Term]
id: CHEBI:37574
name: thiamine(1+) monophosphate(1-)
alt_id: CHEBI:15230
alt_id: CHEBI:46189
alt_id: CHEBI:15231
def: "A thiamine phosphate that has formula C12H17N4O4PS." []
synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "THIAMIN PHOSPHATE" RELATED [PDBeChem:]
synonym: "C12H17N4O4PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:9533
relationship: is_conjugate_acid_of CHEBI:37575
is_a: CHEBI:26945

[Term]
id: CHEBI:37575
name: thiamine(1+) monophosphate(2-)
def: "A thiamine phosphate that has formula C12H16N4O4PS." []
synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16N4O4PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_base_of CHEBI:37574

[Term]
id: CHEBI:45931
name: thiamine(1+) diphosphate(1-)
alt_id: CHEBI:45930
alt_id: CHEBI:15229
alt_id: CHEBI:49939
def: "A thiamine phosphate that has formula C12H18N4O7P2S." []
synonym: "THIAMIN DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "thiamin pyrophosphate" RELATED [ChemIDplus:]
synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:]
synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "THIAMINE DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C12H18N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26945
relationship: is_conjugate_base_of CHEBI:9532

[Term]
id: CHEBI:46000
name: [hydroxy(phenyl)methyl]thiamine diphosphate
is_a: CHEBI:26945

[Term]
id: CHEBI:16247
name: phospholipid
alt_id: CHEBI:14816
alt_id: CHEBI:26063
alt_id: CHEBI:8150
def: "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides." []
synonym: "phospholipids" RELATED [ChEBI:]
synonym: "phospholipid derivative" RELATED [UniProt:]
synonym: "Phospholipid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O8PR3" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:18059

[Term]
id: CHEBI:35786
name: phosphosphingolipid
synonym: "phosphosphingolipids" RELATED [ChEBI:]
is_a: CHEBI:26739
is_a: CHEBI:16247

[Term]
id: CHEBI:26057
name: phosphoglycosphingolipid
is_a: CHEBI:35786
is_a: CHEBI:24397
is_a: CHEBI:36526

[Term]
id: CHEBI:25168
name: mannosylinositol phosphorylceramide
def: "A class of complex phosphoglycosphingolipids with a mannose-inositol-P head group. As with other ceramide derivatives, substituents R(1) and R(2) vary with different sphingoid bases and fatty acyl moieties." []
synonym: "mannosylinositol phosphorylceramides" RELATED [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26057
is_a: CHEBI:60245

[Term]
id: CHEBI:60448
name: mannose-1D-myo-inositol 1-phosphate
def: "A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism." []
synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-phosphate" RELATED [ChEBI:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23O14P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJXBXUSHOWRLIG-JDLYWALLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446

[Term]
id: CHEBI:60449
name: mannose-(1D-myo-inositol 1-phosphate)2
def: "A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism." []
synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O22P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKHMHRQWWQWLAI-PNMGQCLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446

[Term]
id: CHEBI:62682
name: inositol phosphomannosylinositol phosphoceramide
def: "A class of ceramide derivatives containing a inositol-P-mannose-inositol-P head group. R1 varies with different sphingoid bases, and R2 varies with different fatty acyl moieties." []
synonym: "mannosyl(inositol)2 phosphorylceramide" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide" RELATED [SUBMITTER:]
synonym: "M(IP)2C" RELATED [SUBMITTER:]
synonym: "manosyl diinositol phosphorylceramide" RELATED [SUBMITTER:]
synonym: "C22H39NO24P2R2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([*])[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26057

[Term]
id: CHEBI:62714
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid." []
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-1" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-A" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-D" RELATED [SUBMITTER:]
synonym: "C62H121NO24P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNKHQBZIVSBNCA-AXTQDXTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62716
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid." []
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-B'" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-B'" RELATED [SUBMITTER:]
synonym: "M(IP)2C-2'" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKJJXBULQZUCJL-SOZYTLDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62718
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid." []
synonym: "M(IP)2C-B" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-2" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-B" RELATED [SUBMITTER:]
synonym: "C62H121NO25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLQPKLPCZUDLIA-JPCXLDSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62721
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." []
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-C" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-C" RELATED [SUBMITTER:]
synonym: "M(IP)2C-3" RELATED [SUBMITTER:]
synonym: "C62H121NO26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42?,43?,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPYWNNAMGBCDCN-KSRHDNSTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62722
name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0)
def: "An inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." []
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-4" RELATED [SUBMITTER:]
synonym: "1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "M(IP)2C-D" RELATED [SUBMITTER:]
synonym: "mannose-(inositol-P)2-ceramide-D" RELATED [SUBMITTER:]
synonym: "C62H121NO27P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSJWFXFIWKQWLU-JPXZCIKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62682

[Term]
id: CHEBI:62705
name: Man-1-2-Ins-1-P-Cer(d20:0/24:0)
def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid." []
synonym: "MIPC-A" RELATED [SUBMITTER:]
synonym: "MIPC-1" RELATED [SUBMITTER:]
synonym: "mannose-inositol-P-ceramide-A" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H110NO16P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRMBBCLUPFMSSP-MIMKHQOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62707
name: Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0)
def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." []
synonym: "MIPC-B'" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-2'" RELATED [SUBMITTER:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannose-inositol-P-ceramide-B'" RELATED [SUBMITTER:]
synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYHJLXRDZAQQKT-DOGSVZHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62709
name: Man-1-2-Ins-1-P-Cer(t20:0/24:0)
def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid." []
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannose-inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-B" RELATED [SUBMITTER:]
synonym: "MIPC-2" RELATED [SUBMITTER:]
synonym: "C56H110NO17P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMNKZXNVALZWPP-FVBHBDHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62711
name: Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0)
def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." []
synonym: "MIPC-3" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIPC-C" RELATED [SUBMITTER:]
synonym: "mannose-inositol-P-ceramide-C" RELATED [SUBMITTER:]
synonym: "C56H110NO18P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIPZYOHLBXRSLX-WTDNOUQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:62713
name: Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0)
def: "A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." []
synonym: "MIPC-4" RELATED [SUBMITTER:]
synonym: "MIPC-D" RELATED [SUBMITTER:]
synonym: "mannose-inositol-P-ceramide-D" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H110NO19P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLPBXJCGJLSLBI-TVABIWGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25168

[Term]
id: CHEBI:34635
name: cholinephosphorylmannosylneogalabiaosylceramide
is_a: CHEBI:26057

[Term]
id: CHEBI:34636
name: cholinephosphorylneogalatriaosylceramide
is_a: CHEBI:26057

[Term]
id: CHEBI:60245
name: inositol phosphoceramide
alt_id: CHEBI:24847
def: "A phosphosphingolipid in which an inositol residue and the ceramide moiety are linked via a phosphodiester bridge. The ceramide moiety contains substituents R(1) and R(2) which vary with different sphingoid bases and fatty acyl moieties." []
synonym: "inositolphosphoceramide" RELATED [ChEBI:]
synonym: "inositol phosphorylceramide" RELATED [ChEBI:]
synonym: "ceramide phosphoinositols" RELATED [ChEBI:]
synonym: "O[C@H]([*])[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35786

[Term]
id: CHEBI:62695
name: Ins-1-P-Cer(d20:0/24:0)
def: "An inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine." []
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-1" RELATED [SUBMITTER:]
synonym: "IPC-A" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H100NO11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUNMAQLRUBXKIL-PCIXLOPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62696
name: Ins-1-P-Cer(d20:0/26:0)
def: "An inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 sphinganine." []
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-1" RELATED [SUBMITTER:]
synonym: "IPC-A" RELATED [SUBMITTER:]
synonym: "(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide-A" RELATED [SUBMITTER:]
synonym: "C52H104NO11P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47-,48-,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEMBZZZIBPHUNE-OSOATLSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62697
name: Ins-1-P-Cer(d20:0/2-OH-24:0)
def: "An inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-B'" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-2'" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(53)50(59)51-41(40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58)42(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43?,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHJKFPYARRPYJZ-FQJMCLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62698
name: Ins-1-P-Cer(d20:0/2-OH-26:0)
def: "An inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-B'" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-2'" RELATED [SUBMITTER:]
synonym: "(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "C52H104NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(55)52(61)53-43(42-64-66(62,63)65-51-49(59)47(57)46(56)48(58)50(51)60)44(54)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h43-51,54-60H,3-42H2,1-2H3,(H,53,61)(H,62,63)/t43-,44+,45?,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDDAIDDQKALICV-WTTQSCOLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62699
name: Ins-1-P-Cer(t20:0/24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-B" RELATED [SUBMITTER:]
synonym: "IPC-2" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "C50H100NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42?,44-,45-,46-,47+,48+,49+,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGILWIDXZSKLRW-AYROPOOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62700
name: Ins-1-P-Cer(t20:0/26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." []
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-B" RELATED [SUBMITTER:]
synonym: "IPC-2" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-B" RELATED [SUBMITTER:]
synonym: "C52H104NO12P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(55)53-43(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)46(56)44(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46-52,54,56-61H,3-42H2,1-2H3,(H,53,55)(H,62,63)/t43-,44?,46-,47-,48-,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPWLRUHDXQRDFI-BBKCMACZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62701
name: Ins-1-P-Cer(t20:0/2-OH-26:0)
def: "A ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid." []
synonym: "IPC-3" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-C" RELATED [SUBMITTER:]
synonym: "IPC-C" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H104NO13P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43?,44?,45-,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFFDKDUQCPRSHU-KHCBGYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62702
name: Ins-1-P-Cer(t20:0/2-OH-24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." []
synonym: "IPC-3" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-C" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-C" RELATED [SUBMITTER:]
synonym: "(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H100NO13P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLOWKEKJLORCGV-VQIWZBOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62703
name: Ins-1-P-Cer(t20:0/2,3-OH-24:0)
def: "A ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." []
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-D" RELATED [SUBMITTER:]
synonym: "inositol-P-ceramide-D" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-4" RELATED [SUBMITTER:]
synonym: "C50H100NO14P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40?,41?,42-,43?,44-,45-,46+,47+,48+,49-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKYNTCPMWFNUCH-XDEHNCITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:62704
name: Ins-1-P-Cer(t20:0/2,3-OH-26:0)
def: "An inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." []
synonym: "IPC-D" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphat" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-P-ceramide-D" RELATED [SUBMITTER:]
synonym: "(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC-4" RELATED [SUBMITTER:]
synonym: "C52H104NO14P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(55)45(57)52(63)53-41(40-66-68(64,65)67-51-49(61)47(59)46(58)48(60)50(51)62)44(56)42(54)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-51,54-62H,3-40H2,1-2H3,(H,53,63)(H,64,65)/t41-,42?,43?,44-,45?,46-,47-,48+,49+,50+,51-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVSMEHKNDSWLEM-LGDJGHNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60245

[Term]
id: CHEBI:13956
name: ceramide phosphate
is_a: CHEBI:17761
is_a: CHEBI:35786

[Term]
id: CHEBI:16197
name: ceramide 1-phosphate
alt_id: CHEBI:3548
alt_id: CHEBI:23067
alt_id: CHEBI:13955
def: "A ceramide phosphate compound having the phosphate group in the 1-position and an unspecified acyl group atached to the nitrogen atom." []
synonym: "N-(acyl)-sphing-4-enine-1-phosphate" RELATED [LIPID MAPS:]
synonym: "N-Acyl ceramide phosphate" RELATED [LIPID MAPS:]
synonym: "Ceramide phosphate" RELATED [KEGG COMPOUND:]
synonym: "Ceramide 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "ceramide 1-phosphates" RELATED [ChEBI:]
synonym: "C19H37NO6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:13956
relationship: is_conjugate_acid_of CHEBI:57674

[Term]
id: CHEBI:59426
name: N-\{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl\}sphingosylphosphocholine
def: "Sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." []
synonym: "(2S,3R,4E)-2-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosyl phosphocholine" RELATED [ChEBI:]
synonym: "NBD-C6-SM" RELATED [ChEBI:]
synonym: "C35H63N6O9P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVZFCJBDAOCTMS-PERJAUJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35786

[Term]
id: CHEBI:37841
name: isoprenoid phosphate
synonym: "isoprenoid phosphates" RELATED [ChEBI:]
is_a: CHEBI:16247

[Term]
id: CHEBI:26250
name: prenol phosphate
synonym: "prenol phosphates" RELATED [ChEBI:]
is_a: CHEBI:37841

[Term]
id: CHEBI:16460
name: polyprenol phosphate
alt_id: CHEBI:14862
alt_id: CHEBI:8319
alt_id: CHEBI:26202
synonym: "polyprenol phosphates" RELATED [ChEBI:]
synonym: "polyprenyl phosphate" RELATED [UniProt:]
synonym: "Polyprenyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H11O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26250
is_a: CHEBI:26875

[Term]
id: CHEBI:16477
name: decaprenol phosphate
alt_id: CHEBI:14107
alt_id: CHEBI:4350
alt_id: CHEBI:23576
def: "A polyprenol phosphate having eleven prenyl units in the chain." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Decaprenol phosphate" EXACT [KEGG COMPOUND:]
synonym: "C50H83O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBEJBEIXLWRYBT-CMVHWAPMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57785
is_a: CHEBI:16460

[Term]
id: CHEBI:24018
name: farnesyl phosphate
synonym: "farnesyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:16460

[Term]
id: CHEBI:50277
name: farnesyl diphosphate
alt_id: CHEBI:24016
alt_id: CHEBI:14231
def: "A farnesyl phosphate that has formula C15H28O7P2." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesyl diphosphate" EXACT [UniProt:]
synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24018
is_a: CHEBI:37531

[Term]
id: CHEBI:19511
name: 2-cis,6-cis-farnesyl diphosphate
def: "A farnesyl diphosphate that has formula C15H28O7P2." []
synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-FBXUGWQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50277
relationship: is_conjugate_acid_of CHEBI:60374

[Term]
id: CHEBI:19515
name: 2-cis,6-trans-farnesyl diphosphate
def: "A farnesyl diphosphate that has formula C15H28O7P2." []
synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-PVMFERMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50277
relationship: is_conjugate_acid_of CHEBI:162247

[Term]
id: CHEBI:19784
name: 2-trans,6-cis-farnesyl diphosphate
def: "A farnesyl diphosphate that has formula C15H28O7P2." []
synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-GNESMGCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50277

[Term]
id: CHEBI:17407
name: 2-trans,6-trans-farnesyl diphosphate
alt_id: CHEBI:11491
alt_id: CHEBI:12874
alt_id: CHEBI:10700
alt_id: CHEBI:19789
alt_id: CHEBI:11488
alt_id: CHEBI:42496
alt_id: CHEBI:12854
def: "The trans,trans-stereoisomer of farnesyl diphosphate." []
synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus:]
synonym: "(2E,6E)-farnesol diphosphate" RELATED [ChEBI:]
synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus:]
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus:]
synonym: "Farnesyl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Farnesyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI:]
synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI:]
synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI:]
synonym: "FARNESYL DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "C15H28O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:175763
is_a: CHEBI:50277

[Term]
id: CHEBI:37531
name: polyprenol diphosphate
alt_id: CHEBI:26200
alt_id: CHEBI:8307
alt_id: CHEBI:8318
synonym: "polyprenol diphosphates" RELATED [ChEBI:]
synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16460

[Term]
id: CHEBI:18187
name: phytyl diphosphate
alt_id: CHEBI:8197
alt_id: CHEBI:14837
def: "A polyprenol diphosphate that has formula C20H42O7P2." []
synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C20H42O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITPLBNCCPZSWEU-HMMYKYKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531
relationship: is_conjugate_acid_of CHEBI:58404

[Term]
id: CHEBI:53031
name: docosaprenyl diphosphate
def: "A polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-docosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C110H180O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZSGVQIBVJYUCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53032
name: henicosaprenyl diphosphate
def: "A polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds." []
synonym: "heneicosaprenyl diphosphate" RELATED [ChEBI:]
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C105H172O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZGGMKNQGHICEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53033
name: icosaprenyl diphosphate
def: "A polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-icosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosaprenyl diphosphate" RELATED [ChEBI:]
synonym: "C100H164O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDALOUQNOWKDTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53034
name: nonadecaprenyl diphosphate
def: "A polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "Dolichyl-19 phosphate" RELATED [LIPID MAPS:]
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-nonadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-dihydrononadecaprenyl phosphate" RELATED [LIPID MAPS:]
synonym: "C95H156O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYEGCRWKXQFQDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53035
name: octadecaprenyl diphosphate
def: "A polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C90H148O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNICBRGZOCTJGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53036
name: heptadecaprenyl diphosphate
def: "A polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67-heptadecamethyloctahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66-heptadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C85H140O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULBHNJNYJOQJSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53037
name: hexadecaprenyl diphosphate
def: "A polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C80H132O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUNIPIPDJADHSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53038
name: pentadecaprenyl diphosphate
def: "A polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C75H124O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNQDRCBLMBUSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:53039
name: tetradecaprenyl diphosphate
def: "A polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H116O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKGBQNORGVQHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:60462
name: di-trans,poly-cis-tetradecaprenyl diphosphate
def: "A tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds." []
synonym: "di-trans,poly-cis-tetradecaprenyl pyrosphate" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H116O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHKGBQNORGVQHY-OFOSNDHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53039
relationship: is_conjugate_acid_of CHEBI:60387

[Term]
id: CHEBI:53040
name: tridecaprenyl diphosphate
def: "A polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C65H108O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZNALTJEOIIEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:60460
name: di-trans,poly-cis-tridecaprenyl diphosphate
def: "A tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds." []
synonym: "di-trans,poly-cis-tridecapreny pyrophosphate" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C65H108O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZNALTJEOIIEJL-AIPXUUHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53040
relationship: is_conjugate_acid_of CHEBI:60385

[Term]
id: CHEBI:53041
name: dodecaprenyl diphosphate
def: "A polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURMRKUXTPWSRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:60461
name: di-trans,poly-cis-dodecaprenyl diphosphate
def: "A tridecaprenyl diphosphate having two (E)- and nine (Z)-double bonds." []
synonym: "di-trans,poly-cis-dodecaprenyl pyrosphate" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WURMRKUXTPWSRM-VAWIHWGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53041
relationship: is_conjugate_acid_of CHEBI:60386

[Term]
id: CHEBI:53042
name: undecaprenyl diphosphate
def: "A polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H92O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531
is_a: CHEBI:27193

[Term]
id: CHEBI:18197
name: di-trans,poly-cis-undecaprenyl diphosphate
alt_id: CHEBI:10544
alt_id: CHEBI:12809
alt_id: CHEBI:23655
def: "An undecaprenyl diphosphate that has formula C55H92O7P2." []
synonym: "ditrans,polycis-undecaprenyl diphosphate" RELATED [JCBN:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-trans,poly-cis-Undecaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "di-trans,poly-cis-undecaprenyl diphosphate" EXACT [ChEBI:]
synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-NTDVEAECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53042
relationship: is_conjugate_acid_of CHEBI:58405

[Term]
id: CHEBI:17047
name: all-trans-undecaprenyl diphosphate
alt_id: CHEBI:27192
alt_id: CHEBI:9863
alt_id: CHEBI:15284
def: "The all-trans-isomer of undecaprenyl diphosphate." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "UndPP" RELATED [ChemIDplus:]
synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester" RELATED [ChemIDplus:]
synonym: "UndPP" RELATED [LIPID MAPS:]
synonym: "Undecaprenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "undecaprenyl diphosphate" RELATED [UniProt:]
synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53042
relationship: is_conjugate_acid_of CHEBI:57995
is_a: CHEBI:27193

[Term]
id: CHEBI:60464
name: tri-trans,poly-cis-undecaprenyl diphosphate
def: "A tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds." []
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H92O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-RTRZQXHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53042
relationship: is_conjugate_acid_of CHEBI:60388

[Term]
id: CHEBI:53043
name: decaprenyl diphosphate
def: "A polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:18239
name: di-trans,poly-cis-decaprenyl diphosphate
alt_id: CHEBI:23654
alt_id: CHEBI:12808
alt_id: CHEBI:10543
def: "A decaprenyl diphosphate that has formula C50H84O7P2." []
synonym: "ditrans,polycis-decaprenyl diphosphate" RELATED [JCBN:]
synonym: "(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H84O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-GPLVPVLESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53043
relationship: is_conjugate_acid_of CHEBI:58418

[Term]
id: CHEBI:60459
name: trans,poly-cis-decaprenyl diphosphate
def: "A decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds." []
synonym: "(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-BBIBYTCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53043
relationship: is_conjugate_acid_of CHEBI:60369

[Term]
id: CHEBI:61011
name: all-trans-decaprenyl diphosphate
def: "A decaprenyl diphosphate having (E)-stereochemistry exclusively in the double bonds." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-CMVHWAPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53043
relationship: is_conjugate_acid_of CHEBI:60721

[Term]
id: CHEBI:53044
name: nonaprenyl diphosphate
def: "A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H76O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVLBHBFTRNVIAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:18144
name: all-trans-nonaprenyl diphosphate
alt_id: CHEBI:26719
alt_id: CHEBI:12780
alt_id: CHEBI:22345
alt_id: CHEBI:15091
alt_id: CHEBI:10193
alt_id: CHEBI:9186
def: "A nonaprenyl diphosphate where all C=C double bonds have (E)-configuration." []
synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl) ester, (all-E)-" RELATED [ChemIDplus:]
synonym: "Solanesyl diphosphate" RELATED [ChemIDplus:]
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Nonaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Solanesyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Solanesyl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "C45H76O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVLBHBFTRNVIAP-MEGGAXOGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53044
relationship: is_conjugate_acid_of CHEBI:58391

[Term]
id: CHEBI:53045
name: octaprenyl diphosphate
def: "A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKKLDISSULFFQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:16275
name: all-trans-octaprenyl diphosphate
alt_id: CHEBI:22346
alt_id: CHEBI:12781
alt_id: CHEBI:44585
alt_id: CHEBI:10194
def: "An octaprenyl diphosphate that has formula C40H68O7P2." []
synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-octaprenyl pyrophosphate" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "all-trans-Octaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Farnesylfarnesylgeraniol" RELATED [KEGG COMPOUND:]
synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53045
relationship: is_conjugate_acid_of CHEBI:57711

[Term]
id: CHEBI:53046
name: heptaprenyl diphosphate
def: "A polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H60O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSJLEXWXRKTZAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:17613
name: all-trans-heptaprenyl diphosphate
alt_id: CHEBI:12778
alt_id: CHEBI:10191
alt_id: CHEBI:22342
def: "A heptaprenyl diphosphate that has formula C35H60O7P2." []
synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Heptaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-heptaprenyl diphosphate" EXACT [ChEBI:]
synonym: "C35H60O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSJLEXWXRKTZAJ-YUIIPXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53046
relationship: is_conjugate_acid_of CHEBI:58206

[Term]
id: CHEBI:53047
name: hexaprenyl diphosphate
def: "A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGFSMHKFTZROKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:17528
name: all-trans-hexaprenyl diphosphate
alt_id: CHEBI:10192
alt_id: CHEBI:22343
alt_id: CHEBI:12779
def: "A hexaprenyl diphosphate that has formula C30H52O7P2." []
synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" RELATED [ChEBI:]
synonym: "all-trans-Hexaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-hexaprenyl diphosphate" EXACT [ChEBI:]
synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGFSMHKFTZROKJ-MMSZMYIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53047
relationship: is_conjugate_acid_of CHEBI:58179

[Term]
id: CHEBI:53048
name: pentaprenyl diphosphate
def: "A polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds." []
synonym: "3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H44O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMVSBFJBMXQNJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:16818
name: all-trans-pentaprenyl diphosphate
alt_id: CHEBI:22347
alt_id: CHEBI:19785
alt_id: CHEBI:10195
alt_id: CHEBI:12782
def: "A pentaprenyl diphosphate that has formula C25H44O7P2." []
synonym: "2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate" RELATED [ChEBI:]
synonym: "all-trans-farnesylgeranyl diphosphate" RELATED [ChEBI:]
synonym: "all-trans-geranylfarnesyl diphosphate" RELATED [ChEBI:]
synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6E,10E,14E)-geranylfarnesyl diphosphate" RELATED [ChEBI:]
synonym: "all-trans-geranylfarnesyl pyrophosphate" RELATED [ChEBI:]
synonym: "all-trans-farnesylgeranyl pyrophosphate" RELATED [ChEBI:]
synonym: "geranylfarnesyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Pentaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C25H44O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMVSBFJBMXQNJW-GIXZANJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53048
relationship: is_conjugate_acid_of CHEBI:57907

[Term]
id: CHEBI:55337
name: all-trans-polyprenyl diphosphate
def: "A polyprenol diphosphate of unspecified chain-length with all double bonds having (E)-configuration." []
synonym: "Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:]
synonym: "Polyprenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonooxy)phosphoryl]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyisopentenylpyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "trans-Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37531
relationship: is_conjugate_acid_of CHEBI:58914

[Term]
id: CHEBI:17211
name: geranyl diphosphate
alt_id: CHEBI:42877
alt_id: CHEBI:5332
alt_id: CHEBI:14299
alt_id: CHEBI:24223
def: "The diphosphate of the polyprenol compound geraniol." []
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "geranyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "GERANYL DIPHOSPHATE" EXACT [PDBeChem:]
synonym: "Geranyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58057
is_a: CHEBI:37531

[Term]
id: CHEBI:24228
name: geranylfarnesyl diphosphate
synonym: "geranylfarnesyl diphosphates" RELATED [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:19510
name: 2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate
is_a: CHEBI:24228

[Term]
id: CHEBI:19512
name: 2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate
is_a: CHEBI:24228

[Term]
id: CHEBI:19783
name: 2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate
is_a: CHEBI:24228

[Term]
id: CHEBI:15831
name: geranylgeranyl diphosphate
alt_id: CHEBI:14300
alt_id: CHEBI:24230
def: "A polyprenol diphosphate having geranylgeranyl as the polyprenyl component." []
synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57533
is_a: CHEBI:37531

[Term]
id: CHEBI:10698
name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate
def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." []
synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans,trans,cis-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "trans,trans,cis-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-KWBDAJKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15831
relationship: is_conjugate_acid_of CHEBI:62639

[Term]
id: CHEBI:48862
name: 2-trans,6-cis,10-trans-geranylgeranyl diphosphate
def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." []
synonym: "(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-GJCDQOAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15831

[Term]
id: CHEBI:48861
name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate
alt_id: CHEBI:5335
alt_id: CHEBI:42968
alt_id: CHEBI:19786
def: "The all-trans-isomer of geranylgeranyl diphosphate." []
synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "GGDP" RELATED [ChemIDplus:]
synonym: "all-trans-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "GERANYLGERANYL DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-QIRCYJPOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58756
is_a: CHEBI:15831

[Term]
id: CHEBI:24234
name: geranylneryl diphosphate
synonym: "geranylneryl diphosphates" RELATED [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:19513
name: 2-cis,6-trans,10-trans-geranylneryl diphosphate
is_a: CHEBI:24234

[Term]
id: CHEBI:16172
name: neryl diphosphate
alt_id: CHEBI:14642
alt_id: CHEBI:25504
alt_id: CHEBI:7527
def: "A polyprenol diphosphate having neryl as the polyprenyl component." []
synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neryl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Neryl pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-YFHOEESVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57665
is_a: CHEBI:37531

[Term]
id: CHEBI:16663
name: poly-cis-polyprenyl diphosphate
alt_id: CHEBI:10634
alt_id: CHEBI:26175
alt_id: CHEBI:12839
is_a: CHEBI:37531

[Term]
id: CHEBI:27193
name: undecaprenyl phosphate
synonym: "undecaprenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:16141
name: undecaprenyl dihydrogen phosphate
alt_id: CHEBI:9864
alt_id: CHEBI:15285
alt_id: CHEBI:15286
def: "The all-trans-isomer of undecaprenyl phosphate." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C55H91O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPHFKCTOZIAFY-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27193
relationship: is_conjugate_acid_of CHEBI:57654

[Term]
id: CHEBI:60468
name: di-trans,poly-cis-undecaprenyl phosphate
def: "An undecaprenyl phosphate having two (E)- and eight (Z)-double bonds." []
synonym: "di-trans,octa-cis-Undecaprenyl phosphate" RELATED [ChEBI:]
synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ditrans,octacis-Undecaprenyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "C55H91O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFPHFKCTOZIAFY-NTDVEAECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27193
relationship: is_conjugate_acid_of CHEBI:60392

[Term]
id: CHEBI:7525
name: nerolidyl diphosphate
is_a: CHEBI:37531

[Term]
id: CHEBI:26203
name: polyprenol triphosphate
synonym: "polyprenol triphosphates" RELATED [ChEBI:]
is_a: CHEBI:16460

[Term]
id: CHEBI:17961
name: farnesyl triphosphate
alt_id: CHEBI:14232
alt_id: CHEBI:24019
alt_id: CHEBI:4980
def: "A polyprenol triphosphate where the polyprenol component is farnesol." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesol triphosphate" RELATED [CBN:]
synonym: "farnesyl triphosphate (3-)" RELATED [UniProt:]
synonym: "Farnesyl triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C15H29O10P3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIOOKVHMPPJVHS-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58331
is_a: CHEBI:26203

[Term]
id: CHEBI:16057
name: prenyl diphosphate
alt_id: CHEBI:26245
alt_id: CHEBI:42074
alt_id: CHEBI:4616
alt_id: CHEBI:341937
alt_id: CHEBI:8394
alt_id: CHEBI:14883
alt_id: CHEBI:23803
alt_id: CHEBI:12280
alt_id: CHEBI:14169
def: "A phosphoantigen comprising the O-pyrophosphate of prenol." []
synonym: "DMAPP" RELATED [ChEBI:]
synonym: "3,3-dimethylallyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbut-2-enyl phosphono hydrogen phosphate" RELATED [DrugBank:]
synonym: "DIMETHYLALLYL DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "delta2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Dimethylallyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "delta-Prenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Prenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Dimethylallyl pyrophosphate" RELATED [ChEMBL:]
synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26250
relationship: is_conjugate_acid_of CHEBI:57623

[Term]
id: CHEBI:16584
name: isopentenyl diphosphate
alt_id: CHEBI:6037
alt_id: CHEBI:24907
alt_id: CHEBI:14473
def: "A prenol phosphate epitope comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent." []
synonym: "Mono(3-methyl-3-butenyl) diphosphate" RELATED [ChemIDplus:]
synonym: "IPPP" RELATED [ChEBI:]
synonym: "Diphosphoric acid mono(3-methyl-3-butenyl) ester" RELATED [ChemIDplus:]
synonym: "3-Methyl-3-butenyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "3-methylbut-3-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-3-Isopentenyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "Isopentenyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "delta3-Methyl-3-butenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "Isopentenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "delta3-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "delta3-isopentenyl diphosphate" RELATED [ChEBI:]
synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26250
relationship: is_conjugate_acid_of CHEBI:128769

[Term]
id: CHEBI:15664
name: (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate
alt_id: CHEBI:10952
alt_id: CHEBI:632
def: "A prenol phosphate epitope comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent." []
synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl pyrophosphate" RELATED [ChEBI:]
synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H12O8P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDSIZRKJVDMQOQ-GORDUTHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26250
relationship: is_conjugate_acid_of CHEBI:128753

[Term]
id: CHEBI:26875
name: terpenyl phosphate
synonym: "terpenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26873
is_a: CHEBI:37841

[Term]
id: CHEBI:25412
name: monoterpenyl phosphate
synonym: "monoterpenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26875

[Term]
id: CHEBI:15395
name: (+)-bornyl diphosphate
alt_id: CHEBI:15
alt_id: CHEBI:41266
alt_id: CHEBI:10757
alt_id: CHEBI:18441
def: "A monoterpenyl phosphate consisting of (+)-bornane having a diphosphate group at the 2-position." []
synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Bornyl-diphosphate" RELATED [KEGG COMPOUND:]
synonym: "(+)-bornyl diphosphate" EXACT [UniProt:]
synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7?,8-,10?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZPAJODTZAAANV-ZCUBBSJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912
is_a: CHEBI:25412
relationship: is_conjugate_acid_of CHEBI:57293

[Term]
id: CHEBI:6468
name: linaloyl diphosphate
is_a: CHEBI:25412

[Term]
id: CHEBI:50272
name: chrysanthemyl diphosphate
def: "A monoterpenyl phosphate that has formula C10H20O7P2." []
synonym: "[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC1C(COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AORLUAKWVIEOLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25412

[Term]
id: CHEBI:50273
name: (R,R)-chrysanthemyl diphosphate
def: "The (R,R)-diastereoisomer of chrysanthemyl diphosphate." []
synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AORLUAKWVIEOLL-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50272
relationship: is_conjugate_acid_of CHEBI:58819

[Term]
id: CHEBI:36772
name: diterpenyl phosphate
synonym: "diterpenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26875

[Term]
id: CHEBI:23375
name: copalyl diphosphate
def: "A diterpenyl phosphate that has formula C20H36O7P2." []
synonym: "3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-RVDMUPIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36770
is_a: CHEBI:36772

[Term]
id: CHEBI:29739
name: 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate
def: "The 5alpha,9beta,10beta-diastereomer of copalyl diphosphate." []
synonym: "syn-Copalyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-HZEYQZKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23375
relationship: is_conjugate_acid_of CHEBI:58622

[Term]
id: CHEBI:30939
name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate
alt_id: CHEBI:10760
alt_id: CHEBI:29558
def: "The 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate." []
synonym: "copalyl diphosphate" RELATED [IUBMB:]
synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copalyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "(+)-Copalyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-ATPOGHATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23375
relationship: is_conjugate_acid_of CHEBI:58635

[Term]
id: CHEBI:28151
name: 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate
alt_id: CHEBI:3873
alt_id: CHEBI:12813
def: "A copalyl diphosphate that has formula C20H36O7P2." []
synonym: "ent-Copalyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "(-)-Copalyl diphosphate" RELATED [KEGG COMPOUND:]
synonym: "5beta,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate" RELATED [JCBN:]
synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-PGHZQYBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23375
relationship: is_conjugate_acid_of CHEBI:58553

[Term]
id: CHEBI:50303
name: terpentedienyl diphosphate
def: "The O-diphospho derivative of terpentedienol." []
synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKJRXYMJDDAXEN-LENLPTBCSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:50302
is_a: CHEBI:36772
relationship: is_conjugate_acid_of CHEBI:58821

[Term]
id: CHEBI:50388
name: tuberculosinyl diphosphate
def: "The O-diphospho derivative of tuberculosinol." []
synonym: "halima-5(6),13-dien-15-ol" RELATED [ChEBI:]
synonym: "tuberculosinol diphosphate" RELATED [ChEBI:]
synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPSHPRCHMGHBGC-AHKHSGQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36772
relationship: is_conjugate_acid_of CHEBI:58822

[Term]
id: CHEBI:36780
name: triterpenyl phosphate
synonym: "triterpenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26875

[Term]
id: CHEBI:15442
name: presqualene diphosphate
alt_id: CHEBI:26261
alt_id: CHEBI:8401
alt_id: CHEBI:14886
def: "A triterpenyl phosphate that has formula C30H52O7P2." []
synonym: "[(1R,2R,3R)-2-[(E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate" RELATED [IUBMB:]
synonym: "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Presqualene diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATZKAUGGNMSCCY-VYCBRMPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36780
relationship: is_conjugate_acid_of CHEBI:57310
is_a: CHEBI:36615

[Term]
id: CHEBI:36782
name: tetraterpenyl phosphate
synonym: "tetraterpenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:26875

[Term]
id: CHEBI:14885
name: prephytoene diphosphate
def: "A tetraterpenyl phosphate that has formula C40H68O7P2." []
synonym: "prephytoene diphosphate" EXACT [UniProt:]
synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-QKUGLALCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23044
is_a: CHEBI:36782

[Term]
id: CHEBI:50279
name: (1S,2S,3S)-prephytoene diphosphate
def: "A prephytoene diphosphate that has formula C40H68O7P2." []
synonym: "{(1S,2S,3S)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "prelycopersene pyrophosphate" RELATED [ChemIDplus:]
synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-XGYYIUAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14885

[Term]
id: CHEBI:17090
name: (1R,2R,3R)-prephytoene diphosphate
alt_id: CHEBI:26260
alt_id: CHEBI:8400
def: "The (1R,2R,3R)-diastereomer of prephytoene diphosphate." []
synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prephytoene diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14885
relationship: is_conjugate_acid_of CHEBI:58011

[Term]
id: CHEBI:23875
name: dolichol phosphate
is_a: CHEBI:16030
is_a: CHEBI:37841

[Term]
id: CHEBI:27845
name: dehydrodolichyl diphosphate
alt_id: CHEBI:4362
alt_id: CHEBI:23593
is_a: CHEBI:23875

[Term]
id: CHEBI:16214
name: dolichyl phosphate
alt_id: CHEBI:14200
alt_id: CHEBI:4693
alt_id: CHEBI:23874
def: "A dolichol phosphate that has formula C20H37O4P(C5H8)n." []
synonym: "Dolicholmonophosphate" RELATED [ChemIDplus:]
synonym: "Dolichyl monophosphate" RELATED [ChemIDplus:]
synonym: "dolichol monophosphate" RELATED [ChemIDplus:]
synonym: "alpha-[2-methyl-4-(phosphonooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "Dolichol phosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H37O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYBNOAFGEKAZTA-QOLULZROSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57683
is_a: CHEBI:23875

[Term]
id: CHEBI:15750
name: dolichyl diphosphate
alt_id: CHEBI:4691
alt_id: CHEBI:23876
alt_id: CHEBI:14197
def: "A dolichol phosphate that has formula C20H38O7P2(C5H8)n." []
synonym: "Dolichyl pyrophosphate" RELATED [ChemIDplus:]
synonym: "Dolichol pyrophosphate" RELATED [ChemIDplus:]
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Dolichol diphosphate" RELATED [KEGG COMPOUND:]
synonym: "C20H38O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXGLYEVGJRXBTP-QOLULZROSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57497
is_a: CHEBI:23875

[Term]
id: CHEBI:60156
name: oxidised phospholipid
def: "The oxidised form of phospholipids, and a possible biomarker of atherogenesis." []
synonym: "oxidised phospholipids" RELATED [ChEBI:]
synonym: "oxidized phospholipid" RELATED [ChEBI:]
synonym: "OxPLs" RELATED [ChEBI:]
synonym: "oxidized phospholipids" RELATED [ChEBI:]
synonym: "OxPL" RELATED [ChEBI:]
is_a: CHEBI:16247

[Term]
id: CHEBI:60456
name: oxidised cardiolipin
def: "An oxidised form of cardiolipin, usually arising from either chemical or enzymic oxidation of any C=C double bonds in the phosphatidyl acyl groups." []
synonym: "oxidised cardiolipins" RELATED [ChEBI:]
synonym: "OxCL" RELATED [ChEBI:]
synonym: "oxidized cardiolipin" RELATED [ChEBI:]
synonym: "oxidized cardiolipins" RELATED [ChEBI:]
is_a: CHEBI:60156

[Term]
id: CHEBI:24397
name: glycophospholipid
synonym: "glycophospholipids" RELATED [ChEBI:]
is_a: CHEBI:16247
is_a: CHEBI:33563

[Term]
id: CHEBI:28908
name: bambermycin
alt_id: CHEBI:25360
alt_id: CHEBI:5075
def: "A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage." []
synonym: "Bambermycinum" RELATED INN [ChEBI:]
synonym: "Moenomycin" RELATED [ChemIDplus:]
synonym: "Bambermicina" RELATED INN [ChemIDplus:]
synonym: "Bambermycins" RELATED [ChemIDplus:]
synonym: "Bambermycins [USAN]" RELATED [ChemIDplus:]
synonym: "(2S,3S,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4-(carbamoyloxy)-6-({[(2R)-2-carboxy-2-{[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraen-1-yl]oxy}ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-3-methyltetrahydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Moenomycin a" RELATED [ChemIDplus:]
synonym: "Flavophospholipol" RELATED [ChemIDplus:]
synonym: "Bambermycine" RELATED INN [ChemIDplus:]
synonym: "Bambermycin" EXACT [KEGG COMPOUND:]
synonym: "Moenomycin A" RELATED [KEGG COMPOUND:]
synonym: "Flavomycin" RELATED [KEGG COMPOUND:]
synonym: "C69H107N4O35P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\\C=C(/C)CC\\C=C\\C(C)(C)CCC(=C)C\\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PERZMHJGZKHNGU-JGYWJTCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24397

[Term]
id: CHEBI:25051
name: lipid As
is_a: CHEBI:35371
is_a: CHEBI:24397

[Term]
id: CHEBI:18380
name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate
alt_id: CHEBI:11414
alt_id: CHEBI:862
alt_id: CHEBI:11415
alt_id: CHEBI:19293
def: "A lipid As that has formula C68H129N2O20P." []
synonym: "lipid A-disaccharide-1-P" RELATED [LIPID MAPS:]
synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid A-disaccharide-1-phosphate" RELATED [LIPID MAPS:]
synonym: "2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Lipid A disaccharide" RELATED [KEGG COMPOUND:]
synonym: "2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C68H129N2O20P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLDJGHAAKRKPAV-QDORLFPLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58466
is_a: CHEBI:25051

[Term]
id: CHEBI:28022
name: 3-Deoxy-D-manno-octulosono-lipid(A)
alt_id: CHEBI:1495
alt_id: CHEBI:20008
is_a: CHEBI:18380

[Term]
id: CHEBI:29056
name: lipid IVA
alt_id: CHEBI:863
alt_id: CHEBI:19292
alt_id: CHEBI:11407
alt_id: CHEBI:19294
def: "A tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway." []
synonym: "lipid IVa" EXACT [ChEBI:]
synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid IVA" EXACT [LIPID MAPS:]
synonym: "lipid IVa" EXACT [ChEBI:]
synonym: "2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "Lipid A disaccharide bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C68H130N2O23P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVJWZTLXIROHIL-QDORLFPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:58603

[Term]
id: CHEBI:27439
name: (KDO)-lipid IVA
alt_id: CHEBI:20009
alt_id: CHEBI:1496
def: "Lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "KDO-lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-octulosonyl-lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "C76H142N2O30P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPNCBCJEDRRCDW-ACUQGRCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:60364

[Term]
id: CHEBI:27963
name: Kdo2-lipid A
alt_id: CHEBI:4476
alt_id: CHEBI:23656
def: "A lipid As that has formula C110H202N2O39P2." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid A" RELATED [KEGG COMPOUND:]
synonym: "KDO2-lipid (A)" RELATED [KEGG COMPOUND:]
synonym: "C110H202N2O39P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:58540

[Term]
id: CHEBI:47762
name: phosphoethanolamine-Kdo2-lipid A
def: "A derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues." []
synonym: "pEtN-Kdo2-lipid A" RELATED [ChEBI:]
synonym: "7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C112H208N3O42P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSHAAWZSAOJXLM-RQBQWGHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:60085

[Term]
id: CHEBI:28526
name: (KDO)2-lipid IVA
alt_id: CHEBI:23657
alt_id: CHEBI:4477
def: "Lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "KDO2-lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "C84H154N2O37P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAOLJGCZESYRFT-VHSKNIDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:60365

[Term]
id: CHEBI:27422
name: (KDO)2-(lauroyl)-lipid IVA
alt_id: CHEBI:25015
alt_id: CHEBI:6393
alt_id: CHEBI:61554
def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lauroyl-KDO2-lipid IV(A)" RELATED [KEGG COMPOUND:]
synonym: "C96H176N2O38P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVUUYJGQIVCMIU-ZODGSCPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61524

[Term]
id: CHEBI:34723
name: diphospho heptaacyl lipid A
is_a: CHEBI:25051

[Term]
id: CHEBI:34724
name: diphospho hexaacyl lipid A
is_a: CHEBI:25051

[Term]
id: CHEBI:47040
name: lipid A
def: "The glycolipid moiety of bacterial lipopolysaccharide." []
synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C94H178N2O25P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZQKNULLWNGMCW-PWQABINMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:58712

[Term]
id: CHEBI:47763
name: beta-L-Ara4N-lipid A
def: "A lipid As that has formula C99H187N3O28P2." []
synonym: "EV3" RELATED [ChEBI:]
synonym: "4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C99H187N3O28P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMFWPVNDZMQXAY-ZHOUPIGSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58714
is_a: CHEBI:25051

[Term]
id: CHEBI:60362
name: (KDO)3-lipid IVA
def: "Lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "tri[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [ChEBI:]
synonym: "C92H166N2O44P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTTDOFKNPMAETP-SGONGESZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:60367

[Term]
id: CHEBI:60363
name: (KDO)4-lipid IVA
def: "Lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues." []
synonym: "tetra[3-deoxy-D-manno-octulosonyl]-lipid IV(A)" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C100H178N2O51P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYLUQSNCPDWDDX-CHQVSXKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:60368

[Term]
id: CHEBI:61523
name: (heptosyl)2-(KDO)2-lipid A
def: "A lipid A derivative having an  L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Hep)2-(KDO)2-lipid A" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:]
synonym: "C124H226N2O51P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPCMWTVGVTYIC-CFEULOSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61507

[Term]
id: CHEBI:61528
name: heptosyl-(KDO)2-lipid A
def: "A lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A." []
synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C117H214N2O45P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPDZKCJEWNZSML-YOZKHJKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61502

[Term]
id: CHEBI:61556
name: (KDO)2-(palmitoleoyl-myristoyl)-lipid A
def: "A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C114H208N2O39P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMYMIWUIGJUAIZ-LSPGFKFTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61522

[Term]
id: CHEBI:61558
name: (KDO)2-(palmitoleoyl)-lipid IVA
def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C100H182N2O38P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUGOELZTMNFFOJ-MHGVWHNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61520

[Term]
id: CHEBI:61735
name: lipid IIA
def: "A lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group." []
synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate" RELATED [IUPAC:]
synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phospho-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C73H139N3O26P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYGQMXOPLFWYPM-ISFHUDAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61734

[Term]
id: CHEBI:61755
name: beta-L-Ara4N-(KDO)2-lipid IVA
def: "A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-betaL-arabinopyranosyl esterifying group." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-4-O-[(4-amino-4-deoxy-beta-L-arabinopyranosyloxy)(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C89H163N3O40P2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVGFRSPDCVBFZ-FMIAHSSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61757

[Term]
id: CHEBI:62016
name: glucosyl-(heptosyl)2-(KDO)2-lipid A
def: "A lipid A derivative having a D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A." []
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C130H236N2O56P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMRPQNDYTAXFNB-AXIBLZMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61997

[Term]
id: CHEBI:62017
name: glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A
def: "A lipid A derivative having a D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A" []
synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C130H237N2O59P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBPUUSBSBGYHGL-DOCZPCJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61998

[Term]
id: CHEBI:62198
name: lipid A-core
def: "A lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached." []
synonym: "C162H292N2O89P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEMLXOTXCUORFY-NZHZZWMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:62004

[Term]
id: CHEBI:62199
name: galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate
def: "A lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-[D-glucopyranosyl-(1->2)-D-glucopyranosyl-(1->3)]-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C155H280N2O83P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNFPUONWCBGXPM-AZUGHDOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:62003

[Term]
id: CHEBI:62200
name: galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate
def: "A lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-[D-glucopyranosyl-(1->3)]-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C149H270N2O78P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140?,141?,142?,143?,144-,145-,148-,149-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCHCLYNSYWDAGC-PZKDYKGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:62002

[Term]
id: CHEBI:62201
name: galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A
def: "A lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-galactopyranosyl-(1->6)-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C143H260N2O73P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138-,139-,142-,143-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANYWVBWOMFKRSV-ZYKHTJCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:62001

[Term]
id: CHEBI:62202
name: glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A
def: "A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C137H250N2O68P4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGWHDOSYAOIVFB-QZGPPVOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:62000

[Term]
id: CHEBI:62203
name: glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A
def: "A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C137H249N2O65P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHKUHEQURQLSFA-FIFRMGKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:61999

[Term]
id: CHEBI:62996
name: alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A
def: "A lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glcp-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "C160H285N3O79P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C160H285N3O79P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(182)218-92(67-61-55-49-43-36-30-24-18-12-5)73-112(184)230-143-115(163-108(180)72-91(66-60-54-48-42-35-29-23-17-11-4)217-109(181)68-62-56-50-44-37-31-25-19-13-6)147(214-85-104-122(191)142(229-111(183)71-90(175)65-59-53-47-41-34-28-22-16-10-3)114(149(226-104)242-244(211,212)213)162-107(179)70-89(174)64-58-52-46-40-33-27-21-15-9-2)227-106(141(143)241-243(208,209)210)87-216-159(157(204)205)75-96(238-160(158(206)207)74-93(176)116(185)135(239-160)94(177)76-164)139(136(240-159)95(178)77-165)233-154-134(203)144(235-151-131(200)125(194)119(188)99(80-168)221-151)140(234-156-146(127(196)121(190)101(82-170)223-156)236-148-113(161-88(7)173)123(192)117(186)97(78-166)219-148)105(228-154)86-215-155-145(126(195)120(189)100(81-169)222-155)237-153-133(202)129(198)138(103(84-172)225-153)232-152-132(201)128(197)137(102(83-171)224-152)231-150-130(199)124(193)118(187)98(79-167)220-150/h89-106,113-156,164-172,174-178,185-203H,8-87H2,1-7H3,(H,161,173)(H,162,179)(H,163,180)(H,204,205)(H,206,207)(H2,208,209,210)(H2,211,212,213)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151+,152+,153-,154-,155-,156+,159-,160-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZLUQSPMZUOHBY-PIPKEZGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051

[Term]
id: CHEBI:62997
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A
def: "A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." []
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C170H302N2O89P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C170H302N2O89P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-112(192)233-92(66-60-54-48-42-35-29-23-17-11-5)72-114(194)247-151-116(172-110(190)71-91(65-59-53-47-41-34-28-22-16-10-4)232-111(191)67-61-55-49-43-36-30-24-18-12-6)155(229-86-106-123(201)150(246-113(193)70-90(185)64-58-52-46-40-33-27-21-15-9-3)115(156(243-106)261-263(226,227)228)171-109(189)69-89(184)63-57-51-45-39-32-26-20-14-8-2)244-108(149(151)260-262(223,224)225)88-231-169(167(219)220)74-96(257-170(168(221)222)73-93(186)117(195)141(258-170)94(187)75-173)147(142(259-169)95(188)76-174)252-164-140(218)152(254-159-135(213)126(204)120(198)99(79-177)236-159)148(253-166-154(128(206)122(200)101(81-179)238-166)256-163-139(217)132(210)146(105(85-183)242-163)251-161-137(215)130(208)144(103(83-181)240-161)249-158-134(212)125(203)119(197)98(78-176)235-158)107(245-164)87-230-165-153(127(205)121(199)100(80-178)237-165)255-162-138(216)131(209)145(104(84-182)241-162)250-160-136(214)129(207)143(102(82-180)239-160)248-157-133(211)124(202)118(196)97(77-175)234-157/h89-108,115-166,173-188,195-218H,7-88H2,1-6H3,(H,171,189)(H,172,190)(H,219,220)(H,221,222)(H2,223,224,225)(H2,226,227,228)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118+,119+,120-,121-,122-,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160+,161+,162-,163-,164-,165-,166+,169-,170-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBECSDVVRPXSMA-KLQZVZAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051

[Term]
id: CHEBI:62998
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A
def: "A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage." []
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C172H305N3O89P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C172H305N3O89P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(196)236-94(67-61-55-49-43-36-30-24-18-12-5)73-116(198)250-153-119(175-112(194)72-93(66-60-54-48-42-35-29-23-17-11-4)235-113(195)68-62-56-50-44-37-31-25-19-13-6)157(232-87-108-126(205)152(249-115(197)71-92(189)65-59-53-47-41-34-28-22-16-10-3)118(159(246-108)264-266(229,230)231)174-111(193)70-91(188)64-58-52-46-40-33-27-21-15-9-2)247-110(151(153)263-265(226,227)228)89-234-171(169(222)223)75-98(260-172(170(224)225)74-95(190)120(199)143(261-172)96(191)76-176)149(144(262-171)97(192)77-177)255-166-142(221)154(257-162-138(217)130(209)123(202)101(80-180)239-162)150(256-168-156(132(211)125(204)103(82-182)241-168)258-158-117(173-90(7)187)127(206)145(104(83-183)242-158)251-163-139(218)133(212)146(105(84-184)243-163)252-160-136(215)128(207)121(200)99(78-178)237-160)109(248-166)88-233-167-155(131(210)124(203)102(81-181)240-167)259-165-141(220)135(214)148(107(86-186)245-165)254-164-140(219)134(213)147(106(85-185)244-164)253-161-137(216)129(208)122(201)100(79-179)238-161/h91-110,117-168,176-186,188-192,199-221H,8-89H2,1-7H3,(H,173,187)(H,174,193)(H,175,194)(H,222,223)(H,224,225)(H2,226,227,228)(H2,229,230,231)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165-,166-,167-,168+,171-,172-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFSUSKWONXXZCR-XRKOTAGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25051

[Term]
id: CHEBI:37711
name: phosphatidyl oligosaccharide
synonym: "phosphatidyl oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:24397
is_a: CHEBI:24385

[Term]
id: CHEBI:16640
name: D-abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid
alt_id: CHEBI:22142
alt_id: CHEBI:4085
alt_id: CHEBI:12898
is_a: CHEBI:37711

[Term]
id: CHEBI:16868
name: D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose
alt_id: CHEBI:21062
alt_id: CHEBI:13002
alt_id: CHEBI:4212
is_a: CHEBI:37711

[Term]
id: CHEBI:51020
name: neoglycophospholipid
synonym: "neoglycophospholipids" RELATED [ChEBI:]
is_a: CHEBI:51019
is_a: CHEBI:24397

[Term]
id: CHEBI:36942
name: pterin phosphate
synonym: "pterin phosphates" RELATED [ChEBI:]
is_a: CHEBI:26375
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:28210
name: 2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate
alt_id: CHEBI:19461
alt_id: CHEBI:1007
is_a: CHEBI:36942
is_a: CHEBI:20772
is_a: CHEBI:25500
is_a: CHEBI:38797

[Term]
id: CHEBI:15998
name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate
alt_id: CHEBI:1011
alt_id: CHEBI:11517
alt_id: CHEBI:11512
alt_id: CHEBI:19465
def: "A 7,8-dihydropterin having a triphosphomethyl substituent at the 6-position." []
synonym: "2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine" RELATED [ChemIDplus:]
synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine" RELATED [KEGG COMPOUND:]
synonym: "7,8-Dihydropterin pyrophosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H11N5O8P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCQGJGLSOWZZON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36942
is_a: CHEBI:38797
relationship: is_conjugate_acid_of CHEBI:57602

[Term]
id: CHEBI:18372
name: 7,8-dihydroneopterin 3'-triphosphate
alt_id: CHEBI:12201
alt_id: CHEBI:11509
alt_id: CHEBI:28069
alt_id: CHEBI:1002
alt_id: CHEBI:19455
alt_id: CHEBI:20684
def: "A pterin phosphate that has formula C9H16N5O13P3." []
synonym: "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin" RELATED [ChEBI:]
synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dihydroneopterin 3'-triphosphate" EXACT [IUBMB:]
synonym: "6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" RELATED [KEGG COMPOUND:]
synonym: "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" RELATED [KEGG COMPOUND:]
synonym: "C9H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36942
is_a: CHEBI:25500
is_a: CHEBI:38797
relationship: is_conjugate_acid_of CHEBI:58462

[Term]
id: CHEBI:37669
name: methanopterins
is_a: CHEBI:26375
is_a: CHEBI:36942

[Term]
id: CHEBI:37660
name: methanopterin
def: "A methanopterin obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins" []
synonym: "1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H41N6O16P" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHAHWVAVMXKKOA-NKRFXTRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37669

[Term]
id: CHEBI:26914
name: tetrahydromethanopterin
is_a: CHEBI:37669

[Term]
id: CHEBI:17975
name: 5,10-(methanylylidene)tetrahydromethanopterin
alt_id: CHEBI:12070
alt_id: CHEBI:20501
alt_id: CHEBI:12067
alt_id: CHEBI:12647
alt_id: CHEBI:1988
def: "A tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions." []
synonym: "5,10-(methanylylidene)tetrahydromethanopterin" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" RELATED [IUPAC:]
synonym: "5,10-Methenyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:]
synonym: "5,10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:]
synonym: "N5,N10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:]
synonym: "C31H44N6O16P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RANKJVUGLXUXOL-CAFBYHECSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58337
is_a: CHEBI:26914

[Term]
id: CHEBI:16568
name: 5,10-methylenetetrahydromethanopterin
alt_id: CHEBI:20504
alt_id: CHEBI:1990
alt_id: CHEBI:12648
alt_id: CHEBI:12072
def: "A tetrahydromethanopterin that has formula C31H45N6O16P." []
synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N5,N10-Methylenetetrahydromethanopterin" RELATED [KEGG COMPOUND:]
synonym: "5,10-Methylenetetrahydromethanopterin" EXACT [KEGG COMPOUND:]
synonym: "C31H45N6O16P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBMIGEWJAPFSQI-CAFBYHECSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57818
is_a: CHEBI:26914

[Term]
id: CHEBI:17349
name: 5-methyl-5,6,7,8-tetrahydromethanopterin
alt_id: CHEBI:2092
alt_id: CHEBI:20603
alt_id: CHEBI:12143
def: "A tetrahydromethanopterin that has formula C31H47N6O16P." []
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyl-5,6,7,8-tetrahydro-methanopterin" RELATED [ChemIDplus:]
synonym: "CH3-H4MPT" RELATED [ChemIDplus:]
synonym: "N(5)-Methyltetrahydromethanopterin" RELATED [ChemIDplus:]
synonym: "C31H47N6O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWBKYDXMQNCIAW-ZQPYBXQSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58116
is_a: CHEBI:26914

[Term]
id: CHEBI:17114
name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin
alt_id: CHEBI:21846
alt_id: CHEBI:43134
alt_id: CHEBI:12652
alt_id: CHEBI:7398
def: "A tetrahydromethanopterin that has formula C31H45N6O17P." []
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-Formyltetrahydromethanopterin" RELATED [ChemIDplus:]
synonym: "5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:]
synonym: "N5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:]
synonym: "5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL" RELATED [PDBeChem:]
synonym: "5-Formyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:]
synonym: "5-Formyl-H4MPT" RELATED [KEGG COMPOUND:]
synonym: "C31H45N6O17P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMPHWTMYCVTPKB-QZQIFXBMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58018
is_a: CHEBI:26914

[Term]
id: CHEBI:17321
name: 5,6,7,8-tetrahydromethanopterin
alt_id: CHEBI:12076
alt_id: CHEBI:1992
def: "A tetrahydromethanopterin that has formula C30H45N6O16P." []
synonym: "tetrahydromethanopterin" RELATED [IUBMB:]
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol" RELATED [IUBMB:]
synonym: "Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-" RELATED [ChemIDplus:]
synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4MPT" RELATED [KEGG COMPOUND:]
synonym: "5,6,7,8-Tetrahydromethanopterin" EXACT [KEGG COMPOUND:]
synonym: "C30H45N6O16P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCBIBGUJSMHIAI-LHIIQLEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26914
relationship: is_conjugate_acid_of CHEBI:58103

[Term]
id: CHEBI:59345
name: 5,6,7,8-tetrahydrosarcinapterin
def: "The L-glutamide of 5,6,7,8-tetrahydromethanopterin." []
synonym: "Tetrahydrosarcinapterin" RELATED [ChemIDplus:]
synonym: "C35H52N7O19P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOMRFGVDYQUXCH-HXBMNFMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26914
relationship: is_conjugate_acid_of CHEBI:59924

[Term]
id: CHEBI:28244
name: 6-(1,2-dihydroxy-1-methyl-3-triphosphooxypropyl)-7-methyl-7,8-dihydropterin
alt_id: CHEBI:2159
alt_id: CHEBI:20683
is_a: CHEBI:36942
is_a: CHEBI:38797
is_a: CHEBI:28670

[Term]
id: CHEBI:48954
name: 7,8-dihydroneopterin 3'-phosphate
alt_id: CHEBI:4577
alt_id: CHEBI:23756
def: "A neopterin that has formula C9H14N5O7P." []
synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroneopterin phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate" RELATED [ChEBI:]
synonym: "C9H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58762
is_a: CHEBI:38797
is_a: CHEBI:25500
is_a: CHEBI:36942

[Term]
id: CHEBI:50972
name: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate
def: "The 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin." []
synonym: "2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "7,8-dihydro-D-neopterin 2',3'-phosphate" RELATED [ChEBI:]
synonym: "7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "C9H12N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXDMVWOCXHMTPE-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36942
is_a: CHEBI:25500
is_a: CHEBI:38797
relationship: is_conjugate_acid_of CHEBI:58854

[Term]
id: CHEBI:60211
name: compound Z
def: "A pterin phosphate that is an oxidation product of cPMP." []
synonym: "2-amino-6-{[(4S,5R)-2,5-dihydroxy-2-oxido-1,3,2-dioxaphosphinan-4-yl]carbonyl}pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4,7,16H,2H2,(H,19,20)(H3,11,12,14,15,18)/t4-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONCCWDRMOZMNSM-FBCQKBJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36942

[Term]
id: CHEBI:61191
name: 7,8-dihydromonapterin 3-triphosphate
def: "A pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin." []
synonym: "(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N5O13P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797
is_a: CHEBI:36942
is_a: CHEBI:25500
relationship: is_conjugate_acid_of CHEBI:61186

[Term]
id: CHEBI:36943
name: aryl phosphate
synonym: "aryl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:17440
name: 4-nitrophenyl phosphate
alt_id: CHEBI:12035
alt_id: CHEBI:40049
alt_id: CHEBI:20458
alt_id: CHEBI:1915
def: "An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol." []
synonym: "p-nitrophenyl dihydrogen phosphate" RELATED [ChemIDplus:]
synonym: "phosphoric acid, mono(4-nitrophenyl) ester" RELATED [ChemIDplus:]
synonym: "nitrophenylphosphate" RELATED [ChemIDplus:]
synonym: "phosphoric acid, mono(p-nitrophenyl) ester" RELATED [ChemIDplus:]
synonym: "p-nitrophenyl phosphate" RELATED [ChEBI:]
synonym: "4-nitrophenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-NITROPHENYL PHOSPHATE" EXACT [PDBeChem:]
synonym: "4-nitrophenyl dihydrogen phosphate" RELATED [PDBeChem:]
synonym: "4-Nitrophenyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H6NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36943
relationship: is_conjugate_acid_of CHEBI:61146

[Term]
id: CHEBI:37548
name: phenyl phosphate
alt_id: CHEBI:8073
alt_id: CHEBI:26001
def: "An aryl phosphate that has formula C6H7O4P." []
synonym: "phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, monophenyl ester" RELATED [UM-BBD:]
synonym: "monophenylphosphate" RELATED [UM-BBD:]
synonym: "Phenylphosphoric Acid" RELATED [UM-BBD:]
synonym: "Phenylphosphate" RELATED [KEGG COMPOUND:]
synonym: "Phenolic phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H7O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMPQUABWPXYYSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36943

[Term]
id: CHEBI:3122
name: bis-4-nitrophenyl phosphate
is_a: CHEBI:36943

[Term]
id: CHEBI:4532
name: diethylstilbestrol diphosphate
is_a: CHEBI:36943

[Term]
id: CHEBI:31855
name: miproxifene phosphate
is_a: CHEBI:36943

[Term]
id: CHEBI:35033
name: triphenyl phosphate
def: "An aryl phosphate that has formula C18H15O4P." []
synonym: "Triphenyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "triphenyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TPP" RELATED [ChemIDplus:]
synonym: "Phosphoric acid, triphenyl ester" RELATED [ChEBI:]
synonym: "Triphenoxyphosphine oxide" RELATED [ChemIDplus:]
synonym: "Triphenylphosphate" RELATED [ChemIDplus:]
synonym: "C18H15O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZZNDPSIHUTMOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36943

[Term]
id: CHEBI:7683
name: O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate
is_a: CHEBI:37512
is_a: CHEBI:36943
is_a: CHEBI:27577
is_a: CHEBI:37773

[Term]
id: CHEBI:37917
name: 3-O-methylfluorescein 6-phosphate
def: "An aryl phosphate that has formula C21H15O8P." []
synonym: "3-O-methylfluorescein phosphate" RELATED [ChEBI:]
synonym: "6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OMFP" RELATED [ChEBI:]
synonym: "3-OMFP" RELATED [ChEBI:]
synonym: "mFP" RELATED [ChEBI:]
synonym: "C21H15O8P" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWBZNOKUBXSLRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36943

[Term]
id: CHEBI:36944
name: steroid phosphate
synonym: "steroid phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:36948
name: oxoalkyl phosphate
synonym: "oxoalkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:16426
name: 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate
alt_id: CHEBI:19941
alt_id: CHEBI:1437
alt_id: CHEBI:11736
def: "An oxoalkyl phosphate that has formula C6H9N2O5P." []
synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Imidazol-4-yl)-2-oxopropyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "Imidazole-acetol phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H9N2O5P" RELATED FORMULA [ChEBI:]
synonym: "C6H9N2O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCFFMSOLUMRAMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36948
relationship: is_conjugate_acid_of CHEBI:57766
is_a: CHEBI:24780

[Term]
id: CHEBI:1449
name: 3-amino-2-oxopropyl phosphate
def: "A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group." []
synonym: "1-Amino-3-(phosphohydroxy)propan-2-one" RELATED [KEGG COMPOUND:]
synonym: "3-Amino-2-oxopropyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "3-amino-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIQNVODXENYOFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36948
relationship: is_conjugate_acid_of CHEBI:57279

[Term]
id: CHEBI:50605
name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate
def: "A hydroxyalkyl phosphate that has formula C6H11O6PS." []
synonym: "2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIEMFVNCENFBSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36949
is_a: CHEBI:36948
is_a: CHEBI:22327
relationship: is_conjugate_acid_of CHEBI:59505

[Term]
id: CHEBI:50606
name: 2-hydroxy-3-oxobutyl phosphate
def: "A hydroxyalkyl phosphate that has formula C4H9O6P." []
synonym: "3,4-Dihydroxy-2-butanone 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKYHYXLCTGGOLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36948
is_a: CHEBI:36949

[Term]
id: CHEBI:50608
name: (2S)-2-hydroxy-3-oxobutyl phosphate
def: "A 2-hydroxy-3-oxobutyl phosphate that has formula C4H9O6P." []
synonym: "3,4-Dhbp" RELATED [ChemIDplus:]
synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate" RELATED [ChEBI:]
synonym: "(S)-3-hydroxy-4-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:]
synonym: "(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one" RELATED [IUPAC:]
synonym: "(2S)-2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxy-2-butanone-4-phosphate" RELATED [ChemIDplus:]
synonym: "L-3,4-dihydroxybutan-2-one 4-phosphate" RELATED [IUBMB:]
synonym: "C4H9O6P" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKYHYXLCTGGOLM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50606
relationship: is_conjugate_acid_of CHEBI:58830

[Term]
id: CHEBI:36949
name: hydroxyalkyl phosphate
synonym: "hydroxyalkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:18025
name: 2-hydroxypropyl dihydrogen phosphate
alt_id: CHEBI:8470
alt_id: CHEBI:14900
alt_id: CHEBI:26283
def: "A hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position." []
synonym: "1,2-propanediol, 1-phosphate" RELATED [ChemIDplus:]
synonym: "2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propane-1,2-diol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C3H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDKDLYHHQBVFJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36949
relationship: is_conjugate_acid_of CHEBI:58352

[Term]
id: CHEBI:44981
name: 3-hydroxypropyl dihydrogen phosphate
alt_id: CHEBI:44979
alt_id: CHEBI:32974
def: "A hydroxyalkyl phosphate that has formula C3H9O5P." []
synonym: "PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER" RELATED [PDBeChem:]
synonym: "3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxypropane-1-phosphate" RELATED [ChemIDplus:]
synonym: "1,3-propanediol, mono(dihydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "C3H9O5P" RELATED FORMULA [ChEBI:]
synonym: "OCCCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYCSHFLKPSMPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36949

[Term]
id: CHEBI:36952
name: carboxyalkyl phosphate
synonym: "carboxyalkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:6651
name: malathion
def: "A carboxyalkyl phosphate that has formula C10H19O6PS2." []
synonym: "Maldison" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" RELATED [ChemIDplus:]
synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" RELATED [ChemIDplus:]
synonym: "mercaptothion" RELATED [NIST Chemistry WebBook:]
synonym: "Malathion" EXACT [KEGG COMPOUND:]
synonym: "Karbofos" RELATED [ChemIDplus:]
synonym: "carbophos" RELATED [NIST Chemistry WebBook:]
synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "C10H19O6PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:36952
is_a: CHEBI:25715

[Term]
id: CHEBI:8146
name: 2-hydroxy-3-phosphonooxybut-3-enoic acid
is_a: CHEBI:36952

[Term]
id: CHEBI:45013
name: 2-phospho-L-lactic acid
def: "The (S)-enantiomer of 2-phospholactic acid." []
synonym: "(2S)-2-(phosphonooxy)propanoic acid" RELATED [PDBeChem:]
synonym: "L-phospholactic acid" RELATED [ChEBI:]
synonym: "(2S)-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-PHOSPHOLACTATE" RELATED [PDBeChem:]
synonym: "(2S)-2-phospholactic acid" RELATED [ChEBI:]
synonym: "phospho-L-lactic acid" RELATED [ChEBI:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
is_a: CHEBI:340863
relationship: is_conjugate_acid_of CHEBI:59433
relationship: is_conjugate_acid_of CHEBI:59906

[Term]
id: CHEBI:340863
name: 2-phospholactic acid
def: "The phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid." []
synonym: "phospholactic acid" RELATED [ChEBI:]
synonym: "2-phospho-DL-lactic acid" RELATED [ChEBI:]
synonym: "2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7O6P" RELATED FORMULA [ChEBI:]
synonym: "CC(OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSZRNWHGZPKNKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952

[Term]
id: CHEBI:59436
name: L-lactyl-2-diphospho-5'-guanosine
def: "The product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate." []
synonym: "5'-O-[({[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:]
synonym: "(2S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:]
synonym: "C13H19N5O13P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAIRGSHHKMPRGE-LJRSMJOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36952
relationship: is_conjugate_acid_of CHEBI:59435
is_a: CHEBI:24458

[Term]
id: CHEBI:25608
name: nucleoside phosphate
synonym: "nucleoside phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:61120

[Term]
id: CHEBI:17188
name: nucleoside monophosphate
alt_id: CHEBI:7439
alt_id: CHEBI:7653
alt_id: CHEBI:7654
alt_id: CHEBI:14676
alt_id: CHEBI:25607
synonym: "nucleoside monophosphate" EXACT [ChEBI:]
synonym: "NMP" RELATED [KEGG COMPOUND:]
synonym: "Nucleoside monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Nucleoside phosphate" RELATED [KEGG COMPOUND:]
synonym: "nucleoside monophosphates" RELATED [ChEBI:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58043
is_a: CHEBI:25608

[Term]
id: CHEBI:19257
name: 2'-deoxyribonucleoside monophosphate
synonym: "2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:26388
name: purine 2'-deoxyribonucleoside monophosphate
synonym: "purine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26392
is_a: CHEBI:19257

[Term]
id: CHEBI:26434
name: pyrimidine 2'-deoxyribonucleoside monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26438
is_a: CHEBI:19257

[Term]
id: CHEBI:26392
name: purine nucleoside monophosphate
synonym: "purine nucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:26397
name: purine ribonucleoside monophosphate
synonym: "purine ribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26392
is_a: CHEBI:26558

[Term]
id: CHEBI:37649
name: purine ribonucleoside 2'-monophosphate
synonym: "purine ribonucleoside 2'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26397
is_a: CHEBI:26558
is_a: CHEBI:37650

[Term]
id: CHEBI:28223
name: adenosine 2'-phosphate
alt_id: CHEBI:22239
alt_id: CHEBI:2474
alt_id: CHEBI:39714
def: "A purine ribonucleoside 2'-monophosphate that has formula C10H14N5O7P." []
synonym: "adenosine 2'-monophosphate" RELATED [ChemIDplus:]
synonym: "2'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 2'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Adenosine-2'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "2'-Adenylic acid" RELATED [KEGG COMPOUND:]
synonym: "ADENOSINE-2'-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDFHPFSBQFLLSW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37649

[Term]
id: CHEBI:37514
name: purine arabinonucleoside monophosphate
synonym: "purine arabinonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26392

[Term]
id: CHEBI:31616
name: fludarabine phosphate
is_a: CHEBI:37514

[Term]
id: CHEBI:47974
name: purine 3'-deoxyribonucleoside monophosphate
synonym: "purine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26392

[Term]
id: CHEBI:26438
name: pyrimidine nucleoside monophosphate
synonym: "pyrimidine nucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:26443
name: pyrimidine ribonucleoside monophosphate
synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26438
is_a: CHEBI:26558

[Term]
id: CHEBI:37651
name: pyrimidine ribonucleoside 2'-monophosphate
synonym: "pyrimidine ribonucleoside 2'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:37650
is_a: CHEBI:26443

[Term]
id: CHEBI:28507
name: cytidine 2'-phosphate
alt_id: CHEBI:4054
alt_id: CHEBI:23516
def: "A cytidine phosphate compound having the phosphate group at the 2'-position." []
synonym: "2'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine 2'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Cytidylic acid" RELATED [KEGG COMPOUND:]
synonym: "Cytidine 2'-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQUAKORMLHPSLZ-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37651
is_a: CHEBI:23523

[Term]
id: CHEBI:28070
name: uridine 2'-phosphate
alt_id: CHEBI:27228
alt_id: CHEBI:9894
alt_id: CHEBI:46247
def: "A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase" []
synonym: "2'-uridylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 2'-monophosphate" RELATED [ChemIDplus:]
synonym: "Uridine 2'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQIDPEYTETUCNF-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37651
is_a: CHEBI:27237

[Term]
id: CHEBI:47930
name: pyrimidine 3'-deoxyribonucleoside monophosphate
synonym: "pyrimidine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26438

[Term]
id: CHEBI:45829
name: 3'-deoxy-2'-O,3'-C,5-trimethyluridine 5'-(dihydrogen phosphate)
is_a: CHEBI:47929
is_a: CHEBI:47930

[Term]
id: CHEBI:47973
name: pyrimidine 2',3'-dideoxyribonucleoside monophosphate
synonym: "pyrimidine 2',3'-dideoxyribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26438

[Term]
id: CHEBI:39789
name: 3'-deoxythymidine 5'-monophosphate
is_a: CHEBI:27001
is_a: CHEBI:47973

[Term]
id: CHEBI:26558
name: ribonucleoside monophosphate
synonym: "ribonucleoside monophosphates" RELATED [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:37650
name: ribonucleoside 2'-monophosphate
synonym: "ribonucleoside 2'-monophosphates" RELATED [ChEBI:]
is_a: CHEBI:26558
is_a: CHEBI:53010

[Term]
id: CHEBI:16862
name: nucleoside diphosphate
alt_id: CHEBI:7652
alt_id: CHEBI:13662
alt_id: CHEBI:14675
alt_id: CHEBI:13401
alt_id: CHEBI:7428
alt_id: CHEBI:25606
synonym: "Nucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "NDP" RELATED [KEGG COMPOUND:]
synonym: "nucleoside diphosphates" RELATED [ChEBI:]
synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25608
relationship: is_conjugate_acid_of CHEBI:57930

[Term]
id: CHEBI:17955
name: 2'-deoxyribonucleoside diphosphate
alt_id: CHEBI:11396
alt_id: CHEBI:19256
alt_id: CHEBI:838
synonym: "2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:]
synonym: "2'-deoxyribonucleoside diphosphate" EXACT [UniProt:]
synonym: "2'-Deoxyribonucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O9P2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16862

[Term]
id: CHEBI:26387
name: purine 2'-deoxyribonucleoside diphosphate
synonym: "purine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26391
is_a: CHEBI:17955

[Term]
id: CHEBI:26433
name: pyrimidine 2'-deoxyribonucleoside diphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26437
is_a: CHEBI:17955

[Term]
id: CHEBI:26391
name: purine nucleoside diphosphate
synonym: "purine nucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:16862

[Term]
id: CHEBI:26396
name: purine ribonucleoside diphosphate
synonym: "purine ribonucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26391
is_a: CHEBI:17668

[Term]
id: CHEBI:26437
name: pyrimidine nucleoside diphosphate
synonym: "pyrimidine nucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:16862

[Term]
id: CHEBI:26442
name: pyrimidine ribonucleoside diphosphate
synonym: "pyrimidine ribonucleoside diphosphates" RELATED [ChEBI:]
is_a: CHEBI:26437
is_a: CHEBI:17668

[Term]
id: CHEBI:17668
name: ribonucleoside diphosphate
alt_id: CHEBI:15046
alt_id: CHEBI:8845
alt_id: CHEBI:26557
synonym: "ribonucleoside diphosphates" RELATED [ChEBI:]
synonym: "ribonucleoside diphosphate" EXACT [UniProt:]
synonym: "Ribonucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16862

[Term]
id: CHEBI:17326
name: nucleoside triphosphate
alt_id: CHEBI:7442
alt_id: CHEBI:14677
alt_id: CHEBI:25610
alt_id: CHEBI:13411
alt_id: CHEBI:7655
synonym: "NTP" RELATED [KEGG COMPOUND:]
synonym: "nucleoside triphosphates" RELATED [ChEBI:]
synonym: "Nucleoside triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25608
relationship: is_conjugate_acid_of CHEBI:58104

[Term]
id: CHEBI:16516
name: 2'-deoxyribonucleoside triphosphate
alt_id: CHEBI:839
alt_id: CHEBI:11397
alt_id: CHEBI:19258
synonym: "2'-deoxyribonucleoside triphosphates" RELATED [ChEBI:]
synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-deoxyribonucleoside triphosphate" EXACT [UniProt:]
synonym: "C5H12O12P3R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17326

[Term]
id: CHEBI:26435
name: pyrimidine deoxyribonucleoside triphosphate
synonym: "pyrimidine deoxyribonucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26439
is_a: CHEBI:16516

[Term]
id: CHEBI:62901
name: pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate
is_a: CHEBI:26435

[Term]
id: CHEBI:41846
name: ddTTP
alt_id: CHEBI:39736
alt_id: CHEBI:41842
synonym: "Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URGJWIFLBWJRMF-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27001
is_a: CHEBI:62901

[Term]
id: CHEBI:62902
name: ethyl-ddTTP
def: "An organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol." []
synonym: "3'-deoxythymidine 5'-(P(3)-ethyl trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-ethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-ethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "ethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl 2',3'-dideoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "ethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "gamma-monoethyl 3'-deoxythymidine triphosphate" RELATED [ChEBI:]
synonym: "C12H21N2O13P3" RELATED FORMULA [ChEBI:]
synonym: "CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N2O13P3/c1-3-23-28(17,18)26-30(21,22)27-29(19,20)24-7-9-4-5-10(25-9)14-6-8(2)11(15)13-12(14)16/h6,9-10H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,13,15,16)/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNEOBXRPVITRHD-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62894

[Term]
id: CHEBI:26389
name: purine deoxyribonucleoside triphosphate
synonym: "purine deoxyribonucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26393
is_a: CHEBI:16516

[Term]
id: CHEBI:17972
name: ribonucleoside triphosphate
alt_id: CHEBI:15047
alt_id: CHEBI:26559
alt_id: CHEBI:8846
synonym: "ribonucleoside triphosphates" RELATED [ChEBI:]
synonym: "ribonucleoside triphosphate" EXACT [UniProt:]
synonym: "Ribonucleoside triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17326

[Term]
id: CHEBI:26398
name: purine ribonucleoside triphosphate
synonym: "purine ribonucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26393
is_a: CHEBI:17972

[Term]
id: CHEBI:26444
name: pyrimidine ribonucleoside triphosphate
synonym: "pyrimidine ribonucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:26439
is_a: CHEBI:17972

[Term]
id: CHEBI:26393
name: purine nucleoside triphosphate
synonym: "purine nucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:17326

[Term]
id: CHEBI:26439
name: pyrimidine nucleoside triphosphate
synonym: "pyrimidine nucleoside triphosphates" RELATED [ChEBI:]
is_a: CHEBI:17326

[Term]
id: CHEBI:36976
name: nucleotide
alt_id: CHEBI:7656
alt_id: CHEBI:13663
alt_id: CHEBI:13215
def: "A nucleotide is a nucleoside phosphate. It is composed of a nucleobase, a sugar moiety and one to three phosphate groups." []
synonym: "nucleotides" RELATED [ChEBI:]
synonym: "Nucleotide" EXACT [KEGG COMPOUND:]
synonym: "a nucleotide" RELATED [UniProt:]
is_a: CHEBI:25608

[Term]
id: CHEBI:26971
name: thionucleotide
synonym: "thionucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:26395
name: purine nucleotide
synonym: "purine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26401

[Term]
id: CHEBI:36982
name: cyclic purine nucleotide
synonym: "cyclic purine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:26395
is_a: CHEBI:23447

[Term]
id: CHEBI:19217
name: 2',3'-cyclic purine nucleotide
synonym: "2',3'-cyclic purine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36982
is_a: CHEBI:18271

[Term]
id: CHEBI:27844
name: 2',3'-cyclic AMP
alt_id: CHEBI:19212
alt_id: CHEBI:823
alt_id: CHEBI:40469
def: "A 2',3'-cyclic purine nucleotide that has formula C10H12N5O6P." []
synonym: "adenosine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "adenosine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',3'-Cyclic AMP" EXACT [KEGG COMPOUND:]
synonym: "(3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:]
synonym: "(2R,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:]
synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMYWVDDIPVNLME-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19217
relationship: is_conjugate_acid_of CHEBI:60879

[Term]
id: CHEBI:28181
name: 2',3'-cyclic GMP
alt_id: CHEBI:825
alt_id: CHEBI:19214
def: "A 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside." []
synonym: "2-amino-9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanosine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "guanosine 2',3'-cyclic phosphate" RELATED [ChEBI:]
synonym: "cyclic guanosine 2',3'-monophosphate" RELATED [ChEBI:]
synonym: "guanosine cyclic-2',3'-monophosphate" RELATED [ChEBI:]
synonym: "O(2'),O(3')-hydroxyphosphoryl-guanosine" RELATED [ChEBI:]
synonym: "guanosine 2',3'-cyclic monophosphate" RELATED [ChEBI:]
synonym: "2',3'-Cyclic GMP" EXACT [KEGG COMPOUND:]
synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UASRYODFRYWBRC-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60837
is_a: CHEBI:19217

[Term]
id: CHEBI:19834
name: 3',5'-cyclic purine nucleotide
synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:18375
is_a: CHEBI:36982

[Term]
id: CHEBI:17489
name: 3',5'-cyclic AMP
alt_id: CHEBI:19827
alt_id: CHEBI:1325
alt_id: CHEBI:41588
alt_id: CHEBI:11673
def: "3',5'-cyclic purine nucleotide having having adenine as the nucleobase." []
synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',5'-Cyclic AMP" EXACT [KEGG COMPOUND:]
synonym: "Cyclic adenylic acid" RELATED [KEGG COMPOUND:]
synonym: "Cyclic AMP" RELATED [KEGG COMPOUND:]
synonym: "cAMP" RELATED [KEGG COMPOUND:]
synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" RELATED [PDBeChem:]
synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem:]
synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58165
is_a: CHEBI:19834

[Term]
id: CHEBI:28074
name: 3',5'-cyclic dAMP
alt_id: CHEBI:1329
alt_id: CHEBI:19831
def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O5P." []
synonym: "3',5'-cyclic deoxyadenylic acid" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "3',5'-cyclic-2'-dAMP" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy cyclic AMP" RELATED [ChemIDplus:]
synonym: "3',5'-Cyclic dAMP" EXACT [KEGG COMPOUND:]
synonym: "C10H12N5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKMZAENVDZADSW-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19834

[Term]
id: CHEBI:27682
name: 3',5'-cyclic dGMP
alt_id: CHEBI:1330
alt_id: CHEBI:19832
is_a: CHEBI:19834

[Term]
id: CHEBI:16356
name: 3',5'-cyclic GMP
alt_id: CHEBI:19829
alt_id: CHEBI:1327
alt_id: CHEBI:11675
alt_id: CHEBI:14377
def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O7P." []
synonym: "guanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine cyclic monophosphate" RELATED [ChemIDplus:]
synonym: "3',5'-Cyclic GMP" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3',5'-cyclic phosphate" RELATED [KEGG COMPOUND:]
synonym: "Cyclic GMP" RELATED [KEGG COMPOUND:]
synonym: "cGMP" RELATED [KEGG COMPOUND:]
synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOOGRGPOEVQQDX-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57746
is_a: CHEBI:19834

[Term]
id: CHEBI:27541
name: 3',5'-cyclic IMP
alt_id: CHEBI:19830
alt_id: CHEBI:1328
def: "A 3',5'-cyclic purine nucleotide that has formula C10H11N4O7P." []
synonym: "inosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "cyclic IMP" RELATED [ChemIDplus:]
synonym: "inosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',5'-Cyclic IMP" EXACT [KEGG COMPOUND:]
synonym: "Inosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C10H11N4O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMJWGQPYNRPLGA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19834

[Term]
id: CHEBI:47037
name: cyclic purine dinucleotide
synonym: "cyclic purine dinucleotides" RELATED [ChEBI:]
synonym: "cyclic purine dinucleotide" EXACT [ChEBI:]
is_a: CHEBI:36982

[Term]
id: CHEBI:42701
name: 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine
is_a: CHEBI:26395
is_a: CHEBI:37143
is_a: CHEBI:38315

[Term]
id: CHEBI:61292
name: guanyl nucleotide
def: "A nucleotide having guanine as the base." []
synonym: "guanine nucleotide" RELATED [SUBMITTER:]
is_a: CHEBI:26395

[Term]
id: CHEBI:61293
name: adenyl nucleotide
def: "A  nucleotide having adenine as the base." []
synonym: "adenine nucleotide" RELATED [SUBMITTER:]
is_a: CHEBI:26395

[Term]
id: CHEBI:26441
name: pyrimidine nucleotide
synonym: "pyrimidine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:39447

[Term]
id: CHEBI:36983
name: cyclic pyrimidine nucleotide
synonym: "cyclic pyrimidine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:23447
is_a: CHEBI:26441

[Term]
id: CHEBI:19218
name: 2',3'-cyclic pyrimidine nucleotide
synonym: "2',3'-cyclic pyrimidine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36983
is_a: CHEBI:18271

[Term]
id: CHEBI:27652
name: 2',3'-cyclic CMP
alt_id: CHEBI:824
alt_id: CHEBI:19213
def: "A 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside." []
synonym: "Citidine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "cifostodina" RELATED INN [ChemIDplus:]
synonym: "cifostodine" RELATED INN [ChemIDplus:]
synonym: "cytidine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cifostodine" RELATED [ChemIDplus:]
synonym: "cifostodinum" RELATED INN [ChemIDplus:]
synonym: "2',3'-Cyclic CMP" EXACT [KEGG COMPOUND:]
synonym: "cCMP" RELATED [ChEBI:]
synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMPZCCZXCOMSDQ-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19218
relationship: is_conjugate_acid_of CHEBI:60877

[Term]
id: CHEBI:28637
name: 2',3'-cyclic UMP
alt_id: CHEBI:19215
alt_id: CHEBI:826
def: "A 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside." []
synonym: "Uridine 2',3'-cyclophosphate" RELATED [ChemIDplus:]
synonym: "uridine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine, cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "cUMP" RELATED [ChEBI:]
synonym: "2',3'-Cyclic UMP" EXACT [KEGG COMPOUND:]
synonym: "C9H11N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19218
relationship: is_conjugate_acid_of CHEBI:60873

[Term]
id: CHEBI:41473
name: cytidine 5'-phosphate 2',3'-cyclic phosphate
is_a: CHEBI:23521
is_a: CHEBI:19218

[Term]
id: CHEBI:19835
name: 3',5'-cyclic pyrimidine nucleotide
synonym: "3',5'-cyclic pyrimidine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:18375
is_a: CHEBI:36983

[Term]
id: CHEBI:17065
name: 3',5'-cyclic CMP
alt_id: CHEBI:19828
alt_id: CHEBI:11674
alt_id: CHEBI:1326
def: "A 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase." []
synonym: "Cyclic cmp" RELATED [ChemIDplus:]
synonym: "cytidine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine, cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:]
synonym: "cCMP" RELATED [ChEBI:]
synonym: "3',5'-Cyclic CMP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCPTXJJVVDAEMW-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58003
is_a: CHEBI:19835

[Term]
id: CHEBI:45806
name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine
is_a: CHEBI:38315
is_a: CHEBI:37143
is_a: CHEBI:26441

[Term]
id: CHEBI:41429
name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine
is_a: CHEBI:37143
is_a: CHEBI:38315
is_a: CHEBI:26441

[Term]
id: CHEBI:53143
name: pyrimidine 5'-deoxyribonucleotide
def: "A 5'-deoxyribonucleotide compound having a pyrimidine-derived nucleobase." []
synonym: "pyrimidine 5'-deoxyribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:53144

[Term]
id: CHEBI:36980
name: pyridine nucleotide
synonym: "pyridine nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26421

[Term]
id: CHEBI:25534
name: nicotinic acid nucleotide
synonym: "nicotinic acid nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36980

[Term]
id: CHEBI:37008
name: nicotinic acid mononucleotide
synonym: "nicotinic acid mononucleotides" RELATED [ChEBI:]
is_a: CHEBI:25534

[Term]
id: CHEBI:15763
name: nicotinic acid D-ribonucleotide
alt_id: CHEBI:25532
alt_id: CHEBI:12398
alt_id: CHEBI:7561
alt_id: CHEBI:14651
alt_id: CHEBI:14652
def: "A D-ribonucleotide having nicotinic acid as the nucleobase." []
synonym: "3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "beta-Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "Nicotinate ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "Nicotinic acid ribonucleotide" RELATED [KEGG COMPOUND:]
synonym: "C11H15NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOUIQRNQJGXQDC-ZYUZMQFOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37008
relationship: is_conjugate_acid_of CHEBI:57502

[Term]
id: CHEBI:37584
name: nicotinic acid dinucleotide
synonym: "nicotinic acid dinucleotides" RELATED [ChEBI:]
is_a: CHEBI:25534
is_a: CHEBI:47885

[Term]
id: CHEBI:31906
name: nicotinic acid adenine dinucleotide phosphate
is_a: CHEBI:37584

[Term]
id: CHEBI:18304
name: deamido-NAD(+)
alt_id: CHEBI:4340
alt_id: CHEBI:14103
alt_id: CHEBI:14104
alt_id: CHEBI:23567
def: "A nicotinic acid dinucleotide that has formula C21H27N6O15P2." []
synonym: "Deamido-NAD" RELATED [KEGG COMPOUND:]
synonym: "Deamino-NAD+" RELATED [KEGG COMPOUND:]
synonym: "Deamido-NAD+" RELATED [KEGG COMPOUND:]
synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H27N6O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37584
relationship: is_conjugate_acid_of CHEBI:14105

[Term]
id: CHEBI:15846
name: NAD(+)
alt_id: CHEBI:21901
alt_id: CHEBI:13394
alt_id: CHEBI:7422
def: "The oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another." []
synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nadide" RELATED [KEGG COMPOUND:]
synonym: "DPN" RELATED [KEGG COMPOUND:]
synonym: "NAD" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide adenine dinucleotide" RELATED [KEGG COMPOUND:]
synonym: "NAD+" RELATED [KEGG COMPOUND:]
synonym: "Diphosphopyridine nucleotide" RELATED [KEGG COMPOUND:]
synonym: "C21H28N7O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13390
is_a: CHEBI:13389
relationship: is_conjugate_acid_of CHEBI:44215
relationship: is_conjugate_acid_of CHEBI:57540

[Term]
id: CHEBI:14105
name: deamido-NAD zwitterion
def: "A nicotinic acid dinucleotide that has formula C21H26N6O15P2." []
synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26N6O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-HISDBWNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37584
relationship: is_conjugate_base_of CHEBI:18304
relationship: is_conjugate_acid_of CHEBI:58437

[Term]
id: CHEBI:44215
name: NAD zwitterion
alt_id: CHEBI:44214
alt_id: CHEBI:13393
alt_id: CHEBI:44281
def: "A NAD that has formula C21H27N7O14P2." []
synonym: "NICOTINAMIDE-ADENINE-DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "nadide" RELATED [ChemIDplus:]
synonym: "DPN" RELATED [ChemIDplus:]
synonym: "coenzyme I" RELATED [ChemIDplus:]
synonym: "codehydrogenase I" RELATED [ChemIDplus:]
synonym: "diphosphopyridine nucleotide" RELATED [ChemIDplus:]
synonym: "cozymase I" RELATED [ChemIDplus:]
synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13389
relationship: is_conjugate_base_of CHEBI:15846

[Term]
id: CHEBI:25527
name: nicotinamide nucleotide
synonym: "nicotinamide nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36980

[Term]
id: CHEBI:37007
name: nicotinamide dinucleotide
synonym: "nicotinamide dinucleotides" RELATED [ChEBI:]
is_a: CHEBI:25527
is_a: CHEBI:47885

[Term]
id: CHEBI:25524
name: NAD(P)
def: "A coenzyme that may be NAD or NADP." []
is_a: CHEBI:37007

[Term]
id: CHEBI:25523
name: NADP
def: "Abbreviation for nicotinamide-adenine dinucleotide phosphate when its oxidation state is unknown or unspecified." []
synonym: "nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:]
is_a: CHEBI:25524

[Term]
id: CHEBI:18009
name: NADP(+)
alt_id: CHEBI:21903
alt_id: CHEBI:13398
alt_id: CHEBI:7424
def: "A NAD(P)(+) that has formula C21H29N7O17P3." []
synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:]
synonym: "beta-nicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:]
synonym: "Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:]
synonym: "beta-Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:]
synonym: "NADP" RELATED [KEGG COMPOUND:]
synonym: "Triphosphopyridine nucleotide" RELATED [KEGG COMPOUND:]
synonym: "NADP+" RELATED [KEGG COMPOUND:]
synonym: "TPN" RELATED [KEGG COMPOUND:]
synonym: "C21H29N7O17P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:44409
is_a: CHEBI:13390
relationship: is_conjugate_acid_of CHEBI:58349
is_a: CHEBI:25523

[Term]
id: CHEBI:16474
name: NADPH
alt_id: CHEBI:21904
alt_id: CHEBI:44286
alt_id: CHEBI:13399
alt_id: CHEBI:7425
alt_id: CHEBI:13400
def: "NADPH is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent." []
synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "reduced nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:]
synonym: "dihydronicotinamide-adenine dinucleotide phosphate" RELATED [ChemIDplus:]
synonym: "NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:]
synonym: "NADPH" EXACT [KEGG COMPOUND:]
synonym: "TPNH" RELATED [KEGG COMPOUND:]
synonym: "C21H30N7O17P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACFIXJIJDZMPPO-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13392
relationship: is_conjugate_acid_of CHEBI:57783
is_a: CHEBI:25523

[Term]
id: CHEBI:26915
name: tetrahydronicotinamide adenine dinucleotide phosphate
def: "A nicotinamide dinucleotide having any tetrahydronicotinamide and adenosine as the nucleobases as well as an additional phosphate group." []
synonym: "tetrahydronicotinamide adenine dinucleotide phosphates" RELATED [ChEBI:]
is_a: CHEBI:37007

[Term]
id: CHEBI:28316
name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide 2'-phosphate
alt_id: CHEBI:257
alt_id: CHEBI:18610
is_a: CHEBI:26915

[Term]
id: CHEBI:44409
name: NADP zwitterion
alt_id: CHEBI:13397
alt_id: CHEBI:44405
def: "A NADP that has formula C21H28N7O17P3." []
synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "NADP" RELATED [UniProt:]
synonym: "triphosphopyridine nucleotide" RELATED [ChemIDplus:]
synonym: "NAD phosphate" RELATED [ChemIDplus:]
synonym: "codehydrogenase II" RELATED [ChemIDplus:]
synonym: "codehydrase II" RELATED [ChemIDplus:]
synonym: "TPN" RELATED [ChemIDplus:]
synonym: "coenzyme II" RELATED [ChemIDplus:]
synonym: "NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:]
synonym: "C21H28N7O17P3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25523
relationship: is_conjugate_base_of CHEBI:18009

[Term]
id: CHEBI:44234
name: 4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide
def: "A nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment." []
synonym: "C24H32N7O20P3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVZPTIKSOMOSEU-IATPXFKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37007

[Term]
id: CHEBI:13390
name: NAD(P)(+)
def: "A coenzyme that may be NAD(+) or NADP(+)." []
synonym: "NAD(P)(+)" EXACT [UniProt:]
is_a: CHEBI:25524

[Term]
id: CHEBI:13389
name: NAD
def: "Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified." []
synonym: "nicotinamide-adenine dinucleotide" RELATED [CBN:]
synonym: "NAD" EXACT [UniProt:]
is_a: CHEBI:25524

[Term]
id: CHEBI:16908
name: NADH
alt_id: CHEBI:13395
alt_id: CHEBI:7423
alt_id: CHEBI:21902
alt_id: CHEBI:13396
alt_id: CHEBI:44216
def: "A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide." []
synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "DPNH" RELATED [KEGG COMPOUND:]
synonym: "NADH" EXACT [KEGG COMPOUND:]
synonym: "nicotinamide adenine dinucleotide (reduced)" RELATED [ChEBI:]
synonym: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "C21H29N7O14P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13392
is_a: CHEBI:13389
relationship: is_conjugate_acid_of CHEBI:57945

[Term]
id: CHEBI:44608
name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide
def: "A nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring." []
synonym: "C30H38N8O15P2" RELATED FORMULA [ChEBI:]
synonym: "CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INZZWAGIWIYXKO-NNTKUHMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37007

[Term]
id: CHEBI:26916
name: tetrahydronicotinamide adenine dinucleotide
synonym: "tetrahydronicotinamide adenine dinucleotides" RELATED [ChEBI:]
is_a: CHEBI:13389

[Term]
id: CHEBI:15644
name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide
alt_id: CHEBI:10928
alt_id: CHEBI:18609
alt_id: CHEBI:256
def: "A tetrahydronicotinamide adenine dinucleotide that has formula C21H32N7O15P2." []
synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [ChEBI:]
synonym: "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [KEGG COMPOUND:]
synonym: "C21H32N7O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p+1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDBZKGQRLBFUFQ-VPHRTNKSSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57458
is_a: CHEBI:26916

[Term]
id: CHEBI:13392
name: NAD(P)H
def: "A coenzyme that may be NADH or NADPH." []
is_a: CHEBI:25524

[Term]
id: CHEBI:27416
name: nicotinamide hypoxanthine dinucleotide
alt_id: CHEBI:25525
alt_id: CHEBI:7558
is_a: CHEBI:37007

[Term]
id: CHEBI:44264
name: nicotinamide guanine dinucleotide
is_a: CHEBI:37007

[Term]
id: CHEBI:44671
name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one
is_a: CHEBI:36980

[Term]
id: CHEBI:36981
name: flavin nucleotide
synonym: "flavin nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:24040
name: flavin adenine dinucleotide
is_a: CHEBI:30527
is_a: CHEBI:36981
is_a: CHEBI:47885

[Term]
id: CHEBI:16238
name: FAD
alt_id: CHEBI:13315
alt_id: CHEBI:4956
alt_id: CHEBI:21125
alt_id: CHEBI:42388
def: "A flavin adenine dinucleotide that has formula C27H33N9O15P2." []
synonym: "Riboflavin 5'-adenosine diphosphate" RELATED [ChemIDplus:]
synonym: "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" RELATED [ChemIDplus:]
synonym: "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" RELATED [ChemIDplus:]
synonym: "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" RELATED [ChEBI:]
synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FAD" EXACT [KEGG COMPOUND:]
synonym: "Flavin adenine dinucleotide" RELATED [KEGG COMPOUND:]
synonym: "FLAVIN-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "C27H33N9O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57692
is_a: CHEBI:24040

[Term]
id: CHEBI:17877
name: FADH2
alt_id: CHEBI:4957
alt_id: CHEBI:13316
alt_id: CHEBI:21126
alt_id: CHEBI:42427
def: "A flavin adenine dinucleotide that has formula C27H35N9O15P2." []
synonym: "1,5-dihydro-FAD" RELATED [ChemIDplus:]
synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FADH2" EXACT [KEGG COMPOUND:]
synonym: "flavin adenine dinucleotide (reduced)" RELATED [ChEBI:]
synonym: "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "C27H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPZRHBJKEMOYQH-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58307
is_a: CHEBI:24040

[Term]
id: CHEBI:30788
name: FADH(.)
def: "A flavin adenine dinucleotide that has formula C27H34N9O15P2." []
synonym: "flavin adenine dinucleotide semiquinone radical" RELATED [ChEBI:]
synonym: "C27H34N9O15P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKQJCLIXDLBMNI-UYBVJOGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24040

[Term]
id: CHEBI:40260
name: 6-hydroxy-FAD
def: "Flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group." []
synonym: "adenosine 5'-(trihydrogen diphosphate) 5'->5'-ester with 6-hydroxyriboflavin" RELATED [ChEBI:]
synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate" RELATED [IUPAC:]
synonym: "6-hydroxy-fad" EXACT [ChemIDplus:]
synonym: "6-OH-Fad" RELATED [ChemIDplus:]
synonym: "6-hydroxyflavin-adenine dinucleotide" RELATED [ChEBI:]
synonym: "6-hydroxyflavine-adenine dinucleotide" RELATED [ChEBI:]
synonym: "6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "6-HO-FAD" RELATED [ChEBI:]
synonym: "adenosine 5'-(3-{D-ribo-5-[6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxyriboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester with adenosine" RELATED [ChEBI:]
synonym: "C27H33N9O16P2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJSUUWFQAMLNKU-OKXKTURISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24040
relationship: is_conjugate_acid_of CHEBI:60470

[Term]
id: CHEBI:26403
name: puromycin 5'-phosphate
synonym: "puromycin 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:28337
name: N-acetyl-N(6),N(6),O-tridemethylpuromycin 5'-phosphate
alt_id: CHEBI:7157
alt_id: CHEBI:21566
is_a: CHEBI:26403

[Term]
id: CHEBI:28060
name: N-acetyl-N(6),O-didemethylpuromycin 5'-phosphate
alt_id: CHEBI:21567
alt_id: CHEBI:7158
is_a: CHEBI:26403

[Term]
id: CHEBI:27883
name: N-acetyl-O-demethylpuromycin 5'-phosphate
alt_id: CHEBI:21571
alt_id: CHEBI:7160
is_a: CHEBI:26403

[Term]
id: CHEBI:27830
name: N(6),N(6),O-tridemethylpuromycin 5'-phosphate
alt_id: CHEBI:7403
alt_id: CHEBI:21854
def: "A puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function)." []
synonym: "3'-deoxy-3'-(L-tyrosylamino)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6,N6,O-Tridemethylpuromycin-5'-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C19H24N7O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFKVKJLSMMCPPC-YCOMJZELSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26403

[Term]
id: CHEBI:29075
name: mononucleotide
alt_id: CHEBI:6983
alt_id: CHEBI:25404
alt_id: CHEBI:14616
synonym: "mononucleotides" RELATED [ChEBI:]
synonym: "Mononucleotide" EXACT [KEGG COMPOUND:]
synonym: "mononucleotide" EXACT [UniProt:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36976

[Term]
id: CHEBI:16492
name: nucleoside 3'-phosphate
alt_id: CHEBI:25602
alt_id: CHEBI:25601
alt_id: CHEBI:25612
alt_id: CHEBI:14673
alt_id: CHEBI:7649
synonym: "nucleoside 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:29075

[Term]
id: CHEBI:42413
name: (3S,4R,5R)-5-(adenin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate
is_a: CHEBI:16492

[Term]
id: CHEBI:16612
name: 5'-phosphonucleoside 3'-diphosphate
alt_id: CHEBI:20497
alt_id: CHEBI:12066
alt_id: CHEBI:1978
def: "A nucleoside bisphosphate compound having a phosphate group at the 5'-position and a diphosphate group at the 3'-position." []
synonym: "5'-phosphonucleoside 3'-diphosphates" RELATED [ChEBI:]
synonym: "a 5'-phosphonucleoside 3'-diphosphate" RELATED [UniProt:]
synonym: "5'-Phosphonucleoside 3'-diphosphate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37123
is_a: CHEBI:16492

[Term]
id: CHEBI:53011
name: 5'-phosphoguanosine-3'-diphosphate
def: "A 5'-phosphonucleoside 3'-diphosphate compound having guanine as the nucleobase." []
synonym: "guanosine 5'-(dihydrogen phosphate) 3'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N5O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLQLQMLFCFBXQO-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16612

[Term]
id: CHEBI:16701
name: nucleoside 5'-phosphate
alt_id: CHEBI:7650
alt_id: CHEBI:25603
alt_id: CHEBI:14674
def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated." []
synonym: "nucleoside 5'-phosphates" RELATED [ChEBI:]
synonym: "Nucleoside 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H9O6PR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57867
is_a: CHEBI:29075

[Term]
id: CHEBI:46508
name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)thymine
is_a: CHEBI:29075

[Term]
id: CHEBI:46480
name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine
is_a: CHEBI:29075

[Term]
id: CHEBI:53010
name: nucleoside 2'-phosphate
synonym: "nucleoside 2'-phosphates" RELATED [ChEBI:]
synonym: "Nucleoside 2'-phosphate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:29075

[Term]
id: CHEBI:47885
name: dinucleotide
alt_id: CHEBI:13207
alt_id: CHEBI:4626
alt_id: CHEBI:23823
synonym: "dinucleotides" RELATED [ChEBI:]
synonym: "dinucleotide" EXACT [UniProt:]
synonym: "Dinucleotide" EXACT [KEGG COMPOUND:]
synonym: "C10H18O13P2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36976

[Term]
id: CHEBI:47191
name: diadenosine 5',5'-diphosphate
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKDJDUXNKGWGAZ-XPWFQUROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47885

[Term]
id: CHEBI:47404
name: adenosin-5'-yl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
is_a: CHEBI:48156
is_a: CHEBI:47885

[Term]
id: CHEBI:47190
name: adenosin-5'-yl [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
is_a: CHEBI:47885

[Term]
id: CHEBI:48637
name: (3'->5')-dinucleotide
def: "Any dinucleotide where the two components are connected via a (3'->5')-phosphodiester linkage." []
synonym: "(3'->5')-dinucleotide" EXACT [ChEBI:]
synonym: "3'-5' dinucleotides" RELATED [ChEBI:]
is_a: CHEBI:47885

[Term]
id: CHEBI:48638
name: 5'-phospho-(3'->5')-dinucleotide
is_a: CHEBI:48637

[Term]
id: CHEBI:48622
name: pGpG
def: "A 5'-phospho-(3'->5')-dinucleotide that has formula C20H26N10O15P2." []
synonym: "5'-O-phosphonoguanylyl-(3'->5')-guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "pG-G" RELATED [CBN:]
synonym: "C20H26N10O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEHOHLFQOXAZHX-MHARETSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48638
relationship: is_conjugate_acid_of CHEBI:58754

[Term]
id: CHEBI:62487
name: dCpdG
def: "A (3'->5')-dinucleotide consisting of 2'-deoxyguanosine having a 2'-deoxycytidylyl-3-phospho moiety attached at the 5-position." []
synonym: "Deoxycytosine phosphate deoxyguanosine" RELATED [ChemIDplus:]
synonym: "Deoxycytidylyl-(3'-5')-deoxyguanosine" RELATED [ChemIDplus:]
synonym: "2'-deoxycytidylyl-(3'-5')-2'-deoxyguanosine" RELATED [ChemIDplus:]
synonym: "2'-deoxycytidylyl-(3'->5')-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H25N8O10P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13+,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBCJQWSXSLYWHI-WKSZEZMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48637

[Term]
id: CHEBI:37146
name: molybdopterin dinucleotide
synonym: "molybdopterin dinucleotides" RELATED [ChEBI:]
is_a: CHEBI:47885

[Term]
id: CHEBI:22894
name: bis(molybdopterin guanine dinucleotide)molybdenum
def: "A Mo-molybdopterin cofactor that has formula C40H44MoN20O26P4S4." []
synonym: "Mo(Dtpp-mGDP)2" RELATED [ChEBI:]
synonym: "bis(molybdopterin guanine dinucleotide)molybdenum cofactor" RELATED [UniProt:]
synonym: "C40H44MoN20O26P4S4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGPUIEVIARDFJO-SVGCHANLSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37146
is_a: CHEBI:21437

[Term]
id: CHEBI:30404
name: molybdopterin guanine dinucleotide
alt_id: CHEBI:30406
alt_id: CHEBI:44012
alt_id: CHEBI:30405
alt_id: CHEBI:25374
alt_id: CHEBI:39830
alt_id: CHEBI:30403
alt_id: CHEBI:45054
def: "A molybdopterin that has formula C20H26N10O13P2S2." []
synonym: "H2Dtpp-mGDP" RELATED [ChEBI:]
synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "dtpp-mGDP" RELATED [COMe:]
synonym: "GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "C20H26N10O13P2S2" RELATED FORMULA [PDBeChem:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQAGYJCYOLHZDH-ILXWUORBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35203
is_a: CHEBI:37146
relationship: is_conjugate_acid_of CHEBI:60535

[Term]
id: CHEBI:43955
name: molybdopterin cytosine dinucleotide
alt_id: CHEBI:25373
alt_id: CHEBI:43948
def: "A molybdopterin that has formula C19H26N8O13P2S2." []
synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Dtpp-mCDP" RELATED [ChEBI:]
synonym: "molybdopterin cytosine dinucleotide" EXACT [ChEBI:]
synonym: "dtpp-mCDP" RELATED [COMe:]
synonym: "PTERIN CYTOSINE DINUCLEOTIDE" RELATED [PDBeChem:]
synonym: "C19H26N8O13P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKSPNQYEWZEMMI-FEFZDOOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37146
is_a: CHEBI:35203
relationship: is_conjugate_acid_of CHEBI:60536

[Term]
id: CHEBI:61127
name: Mo(V)-molybdopterin cytosine dinucleotide
def: "Molybdopterin cytosine dinucleotide with coordinated molybdenum." []
synonym: "{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(2-)}(trihydroxy)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H27MoN8O16P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-5/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GISCHECZIOGHRK-MQPNXHJTSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:43955
is_a: CHEBI:35202
relationship: is_conjugate_acid_of CHEBI:60538

[Term]
id: CHEBI:61128
name: tungsten-bis(molybdopterin guanine dinucleotide)
def: "A W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom." []
synonym: "bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}tungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H48N20O26P4S4W" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLKNBRNGMDZKND-QTMKFSSSSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37146
is_a: CHEBI:60215
relationship: is_conjugate_acid_of CHEBI:60537

[Term]
id: CHEBI:61145
name: Mo(=O)-bis(molybdopterin guanine dinucleotide)
def: "An Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety." []
synonym: "molybdate-bis(molybdopterin guanine dinucleotide)" RELATED [ChEBI:]
synonym: "bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}(oxo)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H48MoN20O27P4S4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-4/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPLYCLQDZVSNSU-QLYGWHLRSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37146
is_a: CHEBI:21437
relationship: is_conjugate_acid_of CHEBI:60539

[Term]
id: CHEBI:62728
name: molybdopterin adenine dinucleotide
def: "A molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage." []
synonym: "adenylyl-molybdopterin" RELATED [ChEBI:]
synonym: "adenylated molybdopterin" RELATED [ChEBI:]
synonym: "MPT-AMP" RELATED [ChEBI:]
synonym: "5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26N10O12P2S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJXFAXLUOKQPAQ-YPRLVJTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37146
relationship: is_conjugate_acid_of CHEBI:62727

[Term]
id: CHEBI:37730
name: nucleotide 2-aminoethylphosphonate
synonym: "nucleotide 2-aminoethylphosphonates" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:3276
name: CMP-2-aminoethylphosphonate
is_a: CHEBI:37730

[Term]
id: CHEBI:3281
name: CMP-2-trimethylaminoethylphosphonate
is_a: CHEBI:37730

[Term]
id: CHEBI:47784
name: nucleotide conjugate
synonym: "nucleotide conjugates" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:35241
name: nucleotide-carbohydrate
synonym: "nucleotide-carbohydrate" EXACT [ChEBI:]
synonym: "nucleotide-carbohydrates" RELATED [ChEBI:]
is_a: CHEBI:47784
is_a: CHEBI:63299

[Term]
id: CHEBI:35240
name: nucleotide-alditol
synonym: "nucleotide-alditols" RELATED [ChEBI:]
synonym: "nucleotide-alditol" EXACT [ChEBI:]
is_a: CHEBI:35241

[Term]
id: CHEBI:17885
name: CDP-glycerol
alt_id: CHEBI:3272
alt_id: CHEBI:13271
alt_id: CHEBI:13265
alt_id: CHEBI:29068
alt_id: CHEBI:20871
def: "A nucleotide-alditol having cytidine-5'-diphosphate and glycerol as the nucleotide and alditol components respectively." []
synonym: "CDP-glycerol" EXACT [KEGG COMPOUND:]
synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHPOUCCVONEPRK-JANFQQFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35240
relationship: is_conjugate_acid_of CHEBI:58311

[Term]
id: CHEBI:16022
name: CDP-ribitol
alt_id: CHEBI:3273
alt_id: CHEBI:20872
alt_id: CHEBI:13272
def: "A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion." []
synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" RELATED [ChemIDplus:]
synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine diphosphate ribitol" RELATED [ChemIDplus:]
synonym: "Cdp ribitol" RELATED [ChemIDplus:]
synonym: "CDPribitol" RELATED [KEGG COMPOUND:]
synonym: "C14H25N3O15P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPJKHFICSGCNIR-HRENORGGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57608
is_a: CHEBI:35240

[Term]
id: CHEBI:25609
name: nucleotide-sugar
synonym: "nucleotide-sugar" EXACT [ChEBI:]
synonym: "nucleotide-sugars" RELATED [ChEBI:]
is_a: CHEBI:35381
is_a: CHEBI:35241

[Term]
id: CHEBI:42608
name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
is_a: CHEBI:25609

[Term]
id: CHEBI:42730
name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
is_a: CHEBI:25609

[Term]
id: CHEBI:44276
name: [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
is_a: CHEBI:25609

[Term]
id: CHEBI:61109
name: pyrimidine nucleotide-sugar
def: "A nucleotide-sugar whose nucleobase is a pyrimidine." []
synonym: "pyrimidine nucleotide-sugars" RELATED [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:22080
name: TDP-sugar
def: "A pyrimidine nucleotide-sugar having TDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." []
synonym: "TDP-sugars" RELATED [ChEBI:]
is_a: CHEBI:61109

[Term]
id: CHEBI:35244
name: nucleotide-oligosaccharide
synonym: "nucleotide-oligosaccharide" EXACT [ChEBI:]
synonym: "nucleotide-oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:35241

[Term]
id: CHEBI:37398
name: nucleotide-aldonic acid
synonym: "nucleotide-aldonic acids" RELATED [ChEBI:]
is_a: CHEBI:35241

[Term]
id: CHEBI:45794
name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-\{[3-oxo-3-(\{2-[(2-oxopropyl)sulfanyl]ethyl\}amino)propyl]amino\}butyl dihydrogen diphosphate
is_a: CHEBI:47784

[Term]
id: CHEBI:41541
name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-4-\{[3-(\{2-[(2-hydroxyethyl)disulfanyl]ethyl\}amino)-3-oxopropyl]amino\}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
is_a: CHEBI:47784

[Term]
id: CHEBI:46573
name: 4'-O-phosphonoadenosin-5'-yl (3R)-4-(\{3-[(2-\{[(3,5-dihydroxyphenyl)acetyl]amino\}ethyl)amino]-3-oxopropyl\}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
is_a: CHEBI:47784

[Term]
id: CHEBI:47929
name: 3'-deoxyribonucleotide
synonym: "3'-deoxyribonucleotides" RELATED [ChEBI:]
is_a: CHEBI:47018
is_a: CHEBI:36976

[Term]
id: CHEBI:7754
name: oligonucleotide
is_a: CHEBI:36976

[Term]
id: CHEBI:53144
name: 5'-deoxyribonucleotide
is_a: CHEBI:36976

[Term]
id: CHEBI:53145
name: 5'-amino-5'-deoxyuridine-2-phosphate
def: "A 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position." []
synonym: "5'-amino-5'-deoxyuridine 2'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14N3O8P" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N3O8P/c10-3-4-6(14)7(20-21(16,17)18)8(19-4)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCSWNBDMPUOLO-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53144

[Term]
id: CHEBI:23447
name: cyclic nucleotide
synonym: "cyclic nucleotides" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:18271
name: 2',3'-cyclic nucleotide
alt_id: CHEBI:14670
alt_id: CHEBI:827
alt_id: CHEBI:19216
synonym: "2',3'-cyclic nucleotides" RELATED [ChEBI:]
synonym: "a nucleoside 2',3'-cyclic phosphate" RELATED [UniProt:]
synonym: "2',3'-Cyclic nucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nucleoside 2',3'-cyclic phosphate" RELATED [KEGG COMPOUND:]
synonym: "C5H8O6PR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:23447

[Term]
id: CHEBI:18375
name: nucleoside 3',5'-cyclic phosphate
alt_id: CHEBI:14672
alt_id: CHEBI:1331
alt_id: CHEBI:19833
def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." []
synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI:]
synonym: "C5H7O5PR2" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:]
is_a: CHEBI:23447
relationship: is_conjugate_acid_of CHEBI:58464

[Term]
id: CHEBI:61081
name: bis(5'-nucleosidyl) oliogophosphate
def: "A nucleotide in which two nucleosides are joined together through their 5' carbons by a chain of phosphate molecules." []
synonym: "bis(5'-nucleosidyl) oliogophosphates" RELATED [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:23625
name: deoxyguanosine phosphate
synonym: "deoxyguanosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:23630
name: deoxyinosine phosphate
synonym: "deoxyinosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:23523
name: cytidine phosphate
synonym: "cytidine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:23524

[Term]
id: CHEBI:23518
name: cytidine 3'-phosphate
synonym: "cytidine 3'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:23523

[Term]
id: CHEBI:23521
name: cytidine 5'-phosphate
synonym: "cytidine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:23523

[Term]
id: CHEBI:37563
name: CTP(4-)
def: "A cytidine 5'-phosphate that has formula C9H12N3O14P3." []
synonym: "CTP" RELATED [UniProt:]
synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ctp" RELATED [ChEBI:]
synonym: "C9H12N3O14P3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23521
relationship: is_conjugate_base_of CHEBI:17677

[Term]
id: CHEBI:27237
name: uridine phosphate
synonym: "uridine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:27242

[Term]
id: CHEBI:27232
name: uridine 5'-phosphate
synonym: "uridine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:27237

[Term]
id: CHEBI:1954
name: 5'-acylphosphouridine
synonym: "5'-acylphosphouridines" RELATED [ChEBI:]
is_a: CHEBI:27232

[Term]
id: CHEBI:1957
name: 5'-butyrylphosphouridine
is_a: CHEBI:1954

[Term]
id: CHEBI:44070
name: 5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate)
is_a: CHEBI:27232

[Term]
id: CHEBI:45805
name: 2-thiouridine 5'-phosphate
is_a: CHEBI:26978
is_a: CHEBI:27232

[Term]
id: CHEBI:61009
name: uridine bisphosphate
is_a: CHEBI:27237
is_a: CHEBI:61079

[Term]
id: CHEBI:23641
name: deoxyuridine phosphate
synonym: "deoxyuridine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:27001
name: thymidine phosphate
synonym: "thymidine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37568
name: dTTP(4-)
def: "A thymidine phosphate that has formula C10H13N2O14P3." []
synonym: "dTTP" RELATED [UniProt:]
synonym: "thymidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N2O14P3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27001
relationship: is_conjugate_base_of CHEBI:58370

[Term]
id: CHEBI:23621
name: deoxycytidine phosphate
synonym: "deoxycytidine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37092
name: 2'-deoxycytidine phosphate
synonym: "2'-deoxycytidine phosphates" RELATED [ChEBI:]
is_a: CHEBI:23621

[Term]
id: CHEBI:37093
name: 3'-deoxycytidine phosphate
is_a: CHEBI:23621

[Term]
id: CHEBI:24843
name: inosine phosphate
synonym: "inosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:1953
name: 5'-acylphosphoinosine
synonym: "5'-acylphosphoinosines" RELATED [ChEBI:]
is_a: CHEBI:24843

[Term]
id: CHEBI:1956
name: 5'-butyrylphosphoinosine
is_a: CHEBI:1953

[Term]
id: CHEBI:27329
name: xanthosine phosphate
synonym: "xanthosine phosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:53012
name: xanthosine 5'-phosphate
def: "xanthosine phosphate compounds having phosphate groups at position 5'." []
synonym: "xanthosine 5'-phosphates" RELATED [ChEBI:]
is_a: CHEBI:27329

[Term]
id: CHEBI:37056
name: nucleoside tetraphosphate
synonym: "nucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37057
name: 2'-deoxyribonucleoside tetraphosphate
synonym: "2'-deoxyribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37061
name: pyrimidine deoxyribonucleoside tetraphosphate
synonym: "pyrimidine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37060
is_a: CHEBI:37057

[Term]
id: CHEBI:37064
name: purine deoxyribonucleoside tetraphosphate
synonym: "purine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37059
is_a: CHEBI:37057

[Term]
id: CHEBI:37058
name: ribonucleoside tetraphosphate
synonym: "ribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37063
name: purine ribonucleoside tetraphosphate
synonym: "purine ribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37059
is_a: CHEBI:37058

[Term]
id: CHEBI:37062
name: pyrimidine ribonucleoside tetraphosphate
synonym: "pyrimidine ribonucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37060
is_a: CHEBI:37058

[Term]
id: CHEBI:37059
name: purine nucleoside tetraphosphate
synonym: "purine nucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37060
name: pyrimidine nucleoside tetraphosphate
synonym: "pyrimidine nucleoside tetraphosphates" RELATED [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37102
name: nucleoside pentaphosphate
synonym: "nucleoside pentaphosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37123
name: nucleoside bisphosphate
synonym: "nucleoside bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:61078
name: purine nucleoside bisphosphate
def: "A nucleoside bisphosphate that has a purine nucleobase." []
synonym: "purine nucleoside bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:37123
is_a: CHEBI:26401

[Term]
id: CHEBI:61079
name: ribonucleoside bisphosphate
def: "A nucleoside bisphosphate where sugar of the nucleoside is ribose." []
synonym: "ribonucleoside bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:37123

[Term]
id: CHEBI:37413
name: nucleoside triphosphate analogue
synonym: "nucleoside triphosphate analogues" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:1963
name: guanosine 5'-[beta,gamma-methylene]triphosphate
def: "A nucleoside triphosphate analogue that has formula C11H18N5O13P3." []
synonym: "5'-Guanosyl-methylene-triphosphate" RELATED [KEGG COMPOUND:]
synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N5O13P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHBDHXOBFUBCJD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:40532
name: adenosine 5'-[beta,gamma-methylene]triphosphate
alt_id: CHEBI:35066
alt_id: CHEBI:40528
alt_id: CHEBI:40493
def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." []
synonym: "adenosine 5'-beta,gamma-mu-methylenetriphosphate" RELATED [CBN:]
synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMP-PCP" RELATED [KEGG COMPOUND:]
synonym: "beta,gamma-Methylene ATP" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER" RELATED [PDBeChem:]
synonym: "ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE" EXACT [PDBeChem:]
synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFZTZBNSLXELAL-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:42775
name: 2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate
def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." []
synonym: "2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE" RELATED [PDBeChem:]
synonym: "2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N5O12P3" RELATED FORMULA [PDBeChem:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEUKZZGYDFTBEI-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:35056
name: adenosine 5'-[alpha,beta-methylene]triphosphate
def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." []
synonym: "alpha,beta-Methylene ATP" RELATED [KEGG COMPOUND:]
synonym: "5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAWZRIXWFRFUQB-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37413

[Term]
id: CHEBI:45058
name: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one
is_a: CHEBI:55373
is_a: CHEBI:37413
is_a: CHEBI:48535

[Term]
id: CHEBI:38310
name: nucleoside diphosphate analogue
synonym: "nucleoside diphosphate analogue" EXACT [ChEBI:]
synonym: "nucleoside diphosphate analogues" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:40730
name: adenosine 5'-methylenediphosphate
alt_id: CHEBI:40387
alt_id: CHEBI:40720
def: "A nucleoside diphosphate analogue that has formula C11H17N5O9P2." []
synonym: "Adenosine, 5'-(trihydrogen methylenebis(phosphonate))" RELATED [ChemIDplus:]
synonym: "Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)" RELATED [ChemIDplus:]
synonym: "5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER" RELATED [PDBeChem:]
synonym: "C11H17N5O9P2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLCWZBFDIYXLAA-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38310

[Term]
id: CHEBI:44124
name: 5'-O-[(R)-hydroxy(\{(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl\}methyl)phosphoryl]adenosine
is_a: CHEBI:48103
is_a: CHEBI:38831

[Term]
id: CHEBI:48103
name: dinucleotide analogue
synonym: "dinucleotide analogues" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:45775
name: [(2S,3S,5R)-3-[(2S)-3-(\{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl\}amino)-2-methyl-3-oxopropyl]-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
is_a: CHEBI:48103

[Term]
id: CHEBI:48208
name: nucleoside monophosphate analogue
synonym: "nucleoside monophosphate analogues" RELATED [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:41735
name: [(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
is_a: CHEBI:48208
is_a: CHEBI:24129

[Term]
id: CHEBI:36970
name: vitamin B6 phosphate
synonym: "vitamin B-6 phosphates" RELATED [JCBN:]
synonym: "vitamin B6 phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:18335
name: pyridoxamine 5'-phosphate
alt_id: CHEBI:26427
alt_id: CHEBI:45037
alt_id: CHEBI:14979
alt_id: CHEBI:8670
alt_id: CHEBI:14980
def: "A vitamin B6 phosphate that has formula C8H13N2O5P." []
synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridoxamine 5'-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:]
synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxamine phosphate" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxamine 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C8H13N2O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(O)=O)c(CN)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36970
relationship: is_conjugate_acid_of CHEBI:58451

[Term]
id: CHEBI:28803
name: pyridoxine 5'-phosphate
alt_id: CHEBI:45202
alt_id: CHEBI:8672
alt_id: CHEBI:26430
def: "A vitamin B6 phosphate that has formula C8H12NO6P." []
synonym: "pyridoxyl-5-phosphate" RELATED [ChemIDplus:]
synonym: "pyridoxol 5-phosphate" RELATED [ChemIDplus:]
synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridoxine 5'-(dihydrogen phosphate)" RELATED [ChEBI:]
synonym: "PYRIDOXINE-5'-PHOSPHATE" RELATED [PDBeChem:]
synonym: "Pyridoxine 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxine phosphate" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H12NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36970
relationship: is_conjugate_acid_of CHEBI:58589

[Term]
id: CHEBI:23450
name: cyclitol phosphate
synonym: "cyclitol phosphates" RELATED [ChEBI:]
is_a: CHEBI:23451
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:24846
name: inositol phosphate
synonym: "inositol phosphates" RELATED [ChEBI:]
is_a: CHEBI:23450

[Term]
id: CHEBI:25448
name: myo-inositol phosphate
def: "An inositol phosphate in which the inositol component has myo-configuration." []
synonym: "myo-inositol phosphates" RELATED [ChEBI:]
synonym: "myo-inositol phosphate" EXACT [ChEBI:]
synonym: "myo inositol phosphates" RELATED [ChEBI:]
is_a: CHEBI:24846

[Term]
id: CHEBI:25444
name: myo-inositol cyclic phosphate
synonym: "myo-inositol cyclic phosphates" RELATED [ChEBI:]
is_a: CHEBI:25448

[Term]
id: CHEBI:18426
name: 1D-myo-inositol 1,2-cyclic phosphate
alt_id: CHEBI:12891
alt_id: CHEBI:19186
alt_id: CHEBI:4274
alt_id: CHEBI:11358
alt_id: CHEBI:11221
def: "The 1,2-cyclic phosphate derivative of 1D-myo-inositol." []
synonym: "myo-inositol 1,2-cyclic phosphate" RELATED [ChEBI:]
synonym: "1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-Inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2-cyclic phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXHMVNXROAUURW-FTYOSCRSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58484
is_a: CHEBI:25444

[Term]
id: CHEBI:52426
name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate
alt_id: CHEBI:52420
alt_id: CHEBI:12192
def: "A 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position." []
synonym: "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:]
synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZULNQPCZALKHMF-LBZOJLJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25444
is_a: CHEBI:35373

[Term]
id: CHEBI:62865
name: ethanolamine-P-6-alpha-Man-(1->2)-alpha-Man-(1->6)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)]-alpha-Man-(1->4)-alpha-GlcN-(1->6)-inositol-1,2-cyclic phosphate
def: "A myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage." []
synonym: "ethanolamine-P-6-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)]-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:]
synonym: "ethanolamine-P-6-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-[alpha-D-galactosyl-(1->2)]-alpha-D-galactosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:]
synonym: "6-O-{[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanolamine-P-6-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)]-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-inositol-1,2-cyclic phosphate" RELATED [ChEBI:]
synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 6-OO-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C56H98N2O49P2" RELATED FORMULA [ChEBI:]
synonym: "NCCP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@H]4OP(O)(=O)O[C@@H]34)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H98N2O49P2/c57-1-2-108(85,86)91-10-18-24(68)30(74)39(83)52(98-18)104-46-33(77)23(67)14(6-62)95-55(46)90-9-17-26(70)42(40(84)53(97-17)100-41-15(7-63)96-49(19(58)27(41)71)102-43-35(79)31(75)36(80)44-48(43)107-109(87,88)106-44)101-56-47(105-51-38(82)29(73)21(65)12(4-60)93-51)34(78)25(69)16(99-56)8-89-54-45(32(76)22(66)13(5-61)94-54)103-50-37(81)28(72)20(64)11(3-59)92-50/h11-56,59-84H,1-10,57-58H2,(H,85,86)(H,87,88)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPTMQGRGUYPUOW-KKYMLJAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25444

[Term]
id: CHEBI:25446
name: myo-inositol monophosphate
synonym: "myo-inositol monophosphates" RELATED [ChEBI:]
is_a: CHEBI:25448

[Term]
id: CHEBI:18169
name: 1D-myo-inositol 3-phosphate
alt_id: CHEBI:814
alt_id: CHEBI:11365
alt_id: CHEBI:19196
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "Inositol 3-phosphate" RELATED [ChemIDplus:]
synonym: "Myoinositol 3-phosphate" RELATED [ChemIDplus:]
synonym: "1L-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58401
is_a: CHEBI:25446

[Term]
id: CHEBI:18384
name: 1D-myo-inositol 4-phosphate
alt_id: CHEBI:19198
alt_id: CHEBI:10602
alt_id: CHEBI:11355
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-Inositol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 4-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58469
is_a: CHEBI:25446

[Term]
id: CHEBI:37493
name: myo-inositol 5-phosphate
alt_id: CHEBI:6333
alt_id: CHEBI:21365
alt_id: CHEBI:28019
alt_id: CHEBI:4279
alt_id: CHEBI:19199
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "L-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:]
synonym: "myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446

[Term]
id: CHEBI:18297
name: 1D-myo-inositol 1-phosphate
alt_id: CHEBI:12828
alt_id: CHEBI:11354
alt_id: CHEBI:818
alt_id: CHEBI:19207
alt_id: CHEBI:11220
alt_id: CHEBI:12895
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "Myoinositol 1-phosphate" RELATED [ChemIDplus:]
synonym: "1D-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol 1-phosphate" RELATED [ChemIDplus:]
synonym: "1D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1-monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58433
is_a: CHEBI:25446

[Term]
id: CHEBI:52443
name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate
def: "A 1D-myo-inositol monophosphate having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position." []
synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(2-acetamido-2-deoxy-alpha-glucopyranosyl)-D-myo-inositol 3-phosphate" RELATED [SUBMITTER:]
synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" RELATED [IUPAC:]
synonym: "C14H26NO14P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHTTVMDQGBOCME-DNSWDBFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449
is_a: CHEBI:25446
relationship: is_conjugate_acid_of CHEBI:58892

[Term]
id: CHEBI:61583
name: 6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position" []
synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" RELATED [IUPAC:]
synonym: "(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 1-(6-sulfanylhexyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36NO13PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36NO13PS/c19-9-11(22)10(21)8(7-20)30-18(9)31-16-14(25)12(23)13(24)15(26)17(16)32-33(27,28)29-5-3-1-2-4-6-34/h8-18,20-26,34H,1-7,19H2,(H,27,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRTLAQNJAMTCET-VSENFZNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449
is_a: CHEBI:25446

[Term]
id: CHEBI:61585
name: (alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "(1R,2R,3S,4R,5R,6R)-2-{[2-amino-2-deoxy-4-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(alpha-D-mannosyl)-(1->4)-(alpha-D-glucosaminyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "C24H46NO18PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBGOAXKDRMTXBZ-WQUMXLTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446
is_a: CHEBI:24400

[Term]
id: CHEBI:61587
name: [alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate" RELATED [ChEBI:]
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "C30H56NO23PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H56NO23PS/c31-13-16(36)25(52-30-24(44)18(38)15(35)12(51-30)9-47-29-23(43)17(37)14(34)10(7-32)49-29)11(8-33)50-28(13)53-26-21(41)19(39)20(40)22(42)27(26)54-55(45,46)48-5-3-1-2-4-6-56/h10-30,32-44,56H,1-9,31H2,(H,45,46)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPPGBAFFKZVWTB-AJDNAPLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25446

[Term]
id: CHEBI:61588
name: [alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate" RELATED [ChEBI:]
synonym: "[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "C36H66NO28PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H66NO28PS/c37-15-19(44)29(13(9-40)60-33(15)63-30-25(50)22(47)23(48)26(51)31(30)65-66(54,55)57-5-3-1-2-4-6-67)62-35-28(53)21(46)18(43)14(61-35)10-56-36-32(24(49)17(42)12(8-39)59-36)64-34-27(52)20(45)16(41)11(7-38)58-34/h11-36,38-53,67H,1-10,37H2,(H,54,55)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMFDQWBXDZZOKA-RSEXLHEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446
is_a: CHEBI:24400

[Term]
id: CHEBI:61590
name: [6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "[6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "[6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(1R,2R,3S,4R,5R,6R)-2-({6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}oxy)-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H72N2O31P2S" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H72N2O31P2S/c39-5-7-62-72(56,57)63-12-16-20(45)23(48)30(55)37(67-16)70-34-26(51)18(43)13(9-41)64-38(34)60-11-15-19(44)22(47)29(54)36(66-15)68-31-14(10-42)65-35(17(40)21(31)46)69-32-27(52)24(49)25(50)28(53)33(32)71-73(58,59)61-6-3-1-2-4-8-74/h13-38,41-55,74H,1-12,39-40H2,(H,56,57)(H,58,59)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBSCDZJTKSNLDU-SCKWAZNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25446

[Term]
id: CHEBI:61591
name: [alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "C42H76NO33PS" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H76NO33PS/c43-17-22(52)33(15(10-47)70-38(17)73-34-29(59)25(55)26(56)30(60)35(34)76-77(63,64)66-5-3-1-2-4-6-78)72-40-32(62)24(54)21(51)16(71-40)11-65-41-36(27(57)19(49)13(8-45)68-41)75-42-37(28(58)20(50)14(9-46)69-42)74-39-31(61)23(53)18(48)12(7-44)67-39/h12-42,44-62,78H,1-11,43H2,(H,63,64)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZSBCBXGQNBGCY-HOSUYHKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446
is_a: CHEBI:24400

[Term]
id: CHEBI:61592
name: [alpha-D-Man-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
def: "A myo-inositol monophosphate consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position." []
synonym: "[alpha-D-Manp-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "[alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-manoosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "(alpha-D-mannopyranosyl)-(1->2)-[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol" RELATED [ChEBI:]
synonym: "6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H82N2O36P2S" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H82N2O36P2S/c45-5-7-71-83(65,66)72-13-18-23(53)30(60)39(80-41-33(63)25(55)20(50)14(9-47)73-41)44(77-18)81-38-29(59)21(51)15(10-48)74-43(38)69-12-17-22(52)26(56)34(64)42(76-17)78-35-16(11-49)75-40(19(46)24(35)54)79-36-31(61)27(57)28(58)32(62)37(36)82-84(67,68)70-6-3-1-2-4-8-85/h14-44,47-64,85H,1-13,45-46H2,(H,65,66)(H,67,68)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFXMGSYBMJTKFR-JIGDVKPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:25446

[Term]
id: CHEBI:62383
name: 1D-myo-inositol 2-phosphate
def: "A myo-inositol monophosphate in which the phosphate group is located at the 2-position." []
synonym: "myo-inositol 2-phosphate" RELATED [ChEBI:]
synonym: "myo-Inositol 2-monophosphate" RELATED [ChemIDplus:]
synonym: "Inositol 2-monophosphate" RELATED [ChemIDplus:]
synonym: "Inositol 2-phosphate" RELATED [ChemIDplus:]
synonym: "1D-myo-inositol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-QWBQGLJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25446

[Term]
id: CHEBI:18087
name: myo-inositol polyphosphate
alt_id: CHEBI:10604
alt_id: CHEBI:12833
synonym: "myo-inositol polyphosphates" RELATED [ChEBI:]
synonym: "myo-Inositol polyphosphate" EXACT [KEGG COMPOUND:]
synonym: "myo-inositol polyphosphate" EXACT [UniProt:]
is_a: CHEBI:25448

[Term]
id: CHEBI:25443
name: myo-inositol bisphosphate
synonym: "myo-inositol bisphosphates" RELATED [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18225
name: myo-inositol 1,3-bisphosphate
alt_id: CHEBI:19191
alt_id: CHEBI:43416
alt_id: CHEBI:12893
alt_id: CHEBI:4275
def: "A myo-inositol bisphosphate that has formula C6H14O12P2." []
synonym: "myo-inositol 1,3-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER" RELATED [PDBeChem:]
synonym: "D-myo-inositol 1,3-bisphosphate" RELATED [UniProt:]
synonym: "myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25443

[Term]
id: CHEBI:17816
name: 1D-myo-inositol 1,4-bisphosphate
alt_id: CHEBI:11353
alt_id: CHEBI:39760
alt_id: CHEBI:19193
alt_id: CHEBI:812
alt_id: CHEBI:12827
def: "A myo-inositol bisphosphate that has formula C6H14O12P2." []
synonym: "1D-myo-inositol 1,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-MYO-INOSITOL-1,4-BISPHOSPHATE" RELATED [PDBeChem:]
synonym: "myo-inositol 1,4-bisphosphate" RELATED [ChEBI:]
synonym: "myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58282
is_a: CHEBI:25443

[Term]
id: CHEBI:28858
name: 1D-myo-inositol 3,4-bisphosphate
alt_id: CHEBI:19195
alt_id: CHEBI:4277
def: "A myo-inositol bisphosphate that has formula C6H14O12P2." []
synonym: "1L-myo-inositol 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-Inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25443

[Term]
id: CHEBI:18156
name: 1D-myo-inositol 4,5-bisphosphate
alt_id: CHEBI:4278
alt_id: CHEBI:12896
alt_id: CHEBI:43579
alt_id: CHEBI:19197
def: "A myo-inositol bisphosphate that has formula C6H14O12P2." []
synonym: "1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-myo-Inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:]
synonym: "D-MYO-INOSITOL-4,5-BISPHOSPHATE" RELATED [PDBeChem:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCKAJXMRULSUKI-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25443

[Term]
id: CHEBI:25450
name: myo-inositol trisphosphate
synonym: "myo-inositol trisphosphates" RELATED [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18228
name: 1D-myo-inositol 1,3,4-trisphosphate
alt_id: CHEBI:43378
alt_id: CHEBI:810
alt_id: CHEBI:11352
alt_id: CHEBI:19190
def: "A myo-inositol trisphosphate that has formula C6H15O15P3." []
synonym: "1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL" RELATED [PDBeChem:]
synonym: "Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-inositol 1,3,4-trisphosphate" EXACT [ChEBI:]
synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58414
is_a: CHEBI:25450

[Term]
id: CHEBI:16595
name: 1D-myo-inositol 1,4,5-trisphosphate
alt_id: CHEBI:12894
alt_id: CHEBI:12892
alt_id: CHEBI:19192
alt_id: CHEBI:43249
alt_id: CHEBI:4276
alt_id: CHEBI:11363
def: "A myo-inositol trisphosphate that has formula C6H15O15P3." []
synonym: "1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "InsP3" RELATED [ChEBI:]
synonym: "IP3" RELATED [ChEBI:]
synonym: "1,4,5-Insp3" RELATED [ChemIDplus:]
synonym: "D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "Ins(1,4,5)P3" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,4,5-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:203600
is_a: CHEBI:25450

[Term]
id: CHEBI:46647
name: myo-inositol 1,3,5-trisphosphate
def: "A myo-inositol trisphosphate that has formula C6H15O15P3." []
synonym: "Ins(1,3,5)P3" RELATED [ChEBI:]
synonym: "myo-inositol 1,3,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-(1,3,5)-triphosphate" RELATED [ChEBI:]
synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RURWIJNHQMXJDV-GBKPYZKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25450

[Term]
id: CHEBI:340804
name: Ins(1,4,5)P3
is_a: CHEBI:25450

[Term]
id: CHEBI:62918
name: 1D-myo-inositol 3,4,6-trisphosphate
def: "A myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions." []
synonym: "(1S,2S,3R,4S,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]" RELATED [IUPAC:]
synonym: "D-Ins(3,4,6)P3" RELATED [ChEBI:]
synonym: "1D-myo-inositol (3,4,6)-trisphosphate" RELATED [MetaCyc:]
synonym: "1D-myo-inositol 3,4,6-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-myo-inositol 3,4,6-triphosphate" RELATED [ChEBI:]
synonym: "L-myo-inositol 1,4,6-trisphosphate" RELATED [ChEBI:]
synonym: "D-myo-inositol 3,4,6-trisphosphate" RELATED [ChEBI:]
synonym: "I(3,4,6)P3" RELATED [MetaCyc:]
synonym: "1D-myo-inositol 3,4,6-triphosphate" RELATED [ChEBI:]
synonym: "L-myo-inositol 1,4,6-triphosphate" RELATED [ChEBI:]
synonym: "1L-myo-inositol 1,4,6-trisphosphate" RELATED [ChEBI:]
synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-GSRZWBRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25450

[Term]
id: CHEBI:62957
name: 1D-myo-inositol bis(diphosphate) trisphosphate
def: "Any myo-inositol trisphosphate bearing two additional diphospho substituents." []
synonym: "1D-myo-inositol bis(diphosphate) trisphosphates" RELATED [ChEBI:]
synonym: "myo-inositol bis(diphosphate) trisphosphate" RELATED [ChEBI:]
is_a: CHEBI:25450

[Term]
id: CHEBI:62929
name: 1,3-bis(diphospho)-myo-inositol 4,5,6-trisphosphate
def: "A myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3." []
synonym: "1,3-(PP)2-IP3" RELATED [SUBMITTER:]
synonym: "4,5,6-tris-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-1-2(30-39(23,24)32-37(17,18)19)4(27-34(8,9)10)6(29-36(14,15)16)5(28-35(11,12)13)3(1)31-40(25,26)33-38(20,21)22/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHUBBCORXCAAHP-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62957

[Term]
id: CHEBI:62930
name: 3,5-bis(diphospho)-1D-myo-inositol 1,4,6-trisphosphate
def: "A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5." []
synonym: "(1R,2R,3S,4S,5R,6S)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [IUPAC:]
synonym: "1,4,6-tris-O-1D-phosphono-myo-inositol 3,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-(PP)2-IP3" RELATED [SUBMITTER:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UILZAHJLPZIRKP-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62957

[Term]
id: CHEBI:62931
name: 1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate
def: "A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5." []
synonym: "(1S,2S,3R,4R,5S,6R)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [IUPAC:]
synonym: "1,5-(PP)2-IP3" RELATED [SUBMITTER:]
synonym: "3,4,6-tris-O-1D-phosphono-myo-inositol 1,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UILZAHJLPZIRKP-YORTWTKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62957

[Term]
id: CHEBI:25449
name: myo-inositol tetrakisphosphate
synonym: "myo-inositol tetrakisphosphates" RELATED [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:16783
name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate
alt_id: CHEBI:11360
alt_id: CHEBI:19188
alt_id: CHEBI:808
alt_id: CHEBI:11350
def: "A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions." []
synonym: "1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate" EXACT [ChEBI:]
synonym: "Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIPFCGZLFXVXBG-CNWJWELYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57895
is_a: CHEBI:25449

[Term]
id: CHEBI:16155
name: myo-inositol 1,3,4,6-tetrakisphosphate
alt_id: CHEBI:11351
alt_id: CHEBI:11361
alt_id: CHEBI:809
alt_id: CHEBI:19189
def: "A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions." []
synonym: "Ins-1,3,4,6-P4" RELATED [ChemIDplus:]
synonym: "myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:]
synonym: "Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:]
synonym: "Inositol-1,3,4,6-tetraphosphate" RELATED [ChemIDplus:]
synonym: "1D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57660
is_a: CHEBI:25449

[Term]
id: CHEBI:15844
name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate
alt_id: CHEBI:11364
alt_id: CHEBI:813
alt_id: CHEBI:19194
def: "A myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions." []
synonym: "Ins-3,4,5,6-P4" RELATED [ChemIDplus:]
synonym: "Inositol-3,4,5,6-tetraphosphate" RELATED [ChemIDplus:]
synonym: "1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol-3,4,5,6-tetrakisphosphate" RELATED [ChemIDplus:]
synonym: "D-myo-Inositol 3,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 3,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57539
is_a: CHEBI:25449

[Term]
id: CHEBI:16067
name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate
alt_id: CHEBI:11362
alt_id: CHEBI:811
def: "A myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions." []
synonym: "1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25449
relationship: is_conjugate_acid_of CHEBI:57627

[Term]
id: CHEBI:14178
name: 1D-myo-inositol bis(diphosphate) tetrakisphosphate
def: "A 1D-myo-inositol tetrakisphosphate compound of unknown isomeric configuration with diphosphate groups attached at the two remainig vacant positions." []
synonym: "diphospho-1D-myo-inositol tetrakisphosphates" RELATED [ChEBI:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25449

[Term]
id: CHEBI:52965
name: 5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate
alt_id: CHEBI:53068
def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6." []
synonym: "1,2,3,4-tetrakis-O-phosphono-1D-myo-inositol 5,6-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis-diphosphoinositol tetrakisphosphate" RELATED [ChEBI:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXPFHIDIIMSLOF-YORTWTKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:53066
name: 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate
def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5." []
synonym: "1,2,3,6-tetrakis-O-phosphono-1D-myo-inositol 4,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXPFHIDIIMSLOF-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:62923
name: 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate
def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5." []
synonym: "(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:]
synonym: "2,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 1,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-(PP)2-IP4" RELATED [SUBMITTER:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHQOOERQSFJGEP-SLWYWOEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:62924
name: 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate
def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5." []
synonym: "3,5-(PP)2-IP4" RELATED [SUBMITTER:]
synonym: "1,2,4,6-tetrakis-O-phosphono-1D-myo-inositol 3,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHQOOERQSFJGEP-ZSIQDKGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:62925
name: 1,3-bis(diphospho)-myo-inositol 2,4,5,6-tetrakisphosphate
def: "A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3." []
synonym: "(1R,3S,4R,5r,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]" RELATED [ChEBI:]
synonym: "2,4,5,6-tetrakis-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-(PP)2-IP4" RELATED [SUBMITTER:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5+,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHQOOERQSFJGEP-FICORBCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:62926
name: 1-diphospho-1D-myo-inositol 3,4,5,6-tetrakisphosphate
def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1." []
synonym: "1-PP-IP4" RELATED [SUBMITTER:]
synonym: "3,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,4R,5S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLQGQDJUKRAXDX-YORTWTKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25449

[Term]
id: CHEBI:62927
name: 3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate
def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3." []
synonym: "3-PP-IP4" RELATED [SUBMITTER:]
synonym: "(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "1,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLQGQDJUKRAXDX-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25449

[Term]
id: CHEBI:62928
name: 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate
def: "A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5." []
synonym: "1,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-PP-IP4" RELATED [SUBMITTER:]
synonym: "C6H18O24P6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFZGWHDHUIRNPY-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25449

[Term]
id: CHEBI:25445
name: myo-inositol hexakisphosphates
is_a: CHEBI:18087

[Term]
id: CHEBI:17401
name: myo-inositol hexakisphosphate
alt_id: CHEBI:10603
alt_id: CHEBI:11366
alt_id: CHEBI:12832
alt_id: CHEBI:12829
alt_id: CHEBI:19200
def: "A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated." []
synonym: "acide fytique" RELATED INN [ChemIDplus:]
synonym: "acidum fyticum" RELATED INN [ChemIDplus:]
synonym: "Saeure des phytins" RELATED [ChemIDplus:]
synonym: "Inosithexaphosphorsaeure" RELATED [ChemIDplus:]
synonym: "Phytine" RELATED [ChemIDplus:]
synonym: "acido fitico" RELATED INN [ChemIDplus:]
synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Phytate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Phytic acid" RELATED [KEGG COMPOUND:]
synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [ChEBI:]
synonym: "C6H18O24P6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMQLKJBTEOYOSI-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58130
is_a: CHEBI:25445

[Term]
id: CHEBI:25447
name: myo-inositol pentakisphosphate
synonym: "myo-inositol pentakisphosphates" RELATED [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18345
name: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate
alt_id: CHEBI:11368
alt_id: CHEBI:19184
alt_id: CHEBI:47494
alt_id: CHEBI:5930
alt_id: CHEBI:11356
def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." []
synonym: "1D-myo-inositol 1,2,3,4,5-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" RELATED [PDBeChem:]
synonym: "1L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:16507
name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate
alt_id: CHEBI:12890
alt_id: CHEBI:11357
alt_id: CHEBI:4273
alt_id: CHEBI:19185
def: "A myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions." []
synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-XCMZKKERSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57798
is_a: CHEBI:25447

[Term]
id: CHEBI:16322
name: myo-inositol 1,3,4,5,6-pentakisphosphate
alt_id: CHEBI:19187
alt_id: CHEBI:11359
alt_id: CHEBI:807
alt_id: CHEBI:11367
def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." []
synonym: "myo-inositol 1,3,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57733
is_a: CHEBI:25447

[Term]
id: CHEBI:11369
name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate
def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." []
synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-QWBQGLJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447
relationship: is_conjugate_acid_of CHEBI:57257

[Term]
id: CHEBI:30164
name: 5-diphospho-1D-myo-inositol pentakisphosphate
alt_id: CHEBI:2119
alt_id: CHEBI:12124
def: "A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5." []
synonym: "1D-myo-inositol 5-diphosphate pentakisphosphate" RELATED [ChEBI:]
synonym: "1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [ChEBI:]
synonym: "5-PP-InsP5" RELATED [KEGG COMPOUND:]
synonym: "5-Diphosphoinositol pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H19O27P7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447
relationship: is_conjugate_acid_of CHEBI:58628

[Term]
id: CHEBI:48405
name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate
alt_id: CHEBI:47139
alt_id: CHEBI:48348
def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." []
synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" RELATED [IUPAC:]
synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58747
is_a: CHEBI:25447

[Term]
id: CHEBI:53064
name: 4-diphospho-1D-myo-inositol pentakisphosphate
def: "A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position." []
synonym: "1,2,3,5,6-pentakis-O-phosphono-1D-myo-inositol 4-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-CNWJWELYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:53065
name: 6-diphospho-1D-myo-inositol pentakisphosphate
def: "A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6." []
synonym: "1,2,3,4,5-pentakis-O-phosphono-1D-myo-inositol 6-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-XCMZKKERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:62919
name: 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate
alt_id: CHEBI:623
def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1." []
synonym: "1-PP-IP5" RELATED [SUBMITTER:]
synonym: "1-Diphosinositol pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Diphospho-myo-inositol pentakisphosphate" RELATED [KEGG COMPOUND:]
synonym: "Diphosphoinositol pentakisphosphate" RELATED [ChemIDplus:]
synonym: "2,3,4,5,6-pentakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PP-IP(5)" RELATED [ChemIDplus:]
synonym: "1-Dpipk" RELATED [ChemIDplus:]
synonym: "(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [KEGG COMPOUND:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-UOTPTPDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:62922
name: 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate
def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3." []
synonym: "1,2,4,5,6-pentakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,3R,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "3-PP-IP5" RELATED [SUBMITTER:]
synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-PTQMNWPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:62985
name: 5-triphospho-1D-myo-inositol  1,2,3,4,6-pentakisphosphate
def: "A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5." []
synonym: "(1r,2R,3S,4ss,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-PPP-IP5" RELATED [SUBMITTER:]
synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(5(33-41(19,20)21)3(1)31-39(13,14)15)34-43(25,26)36-44(27,28)35-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVJNZFEIAPLHF-KXXVROSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25447

[Term]
id: CHEBI:26613
name: scyllo-inositol phosphate
synonym: "scyllo-inositol phosphates" RELATED [ChEBI:]
is_a: CHEBI:24846

[Term]
id: CHEBI:17928
name: 1-amino-1-deoxy-scyllo-inositol 4-phosphate
alt_id: CHEBI:19022
alt_id: CHEBI:11250
alt_id: CHEBI:607
def: "A scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group." []
synonym: "1-amino-1-deoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:]
synonym: "1-Amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYESCHMRXGYEFV-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58325
is_a: CHEBI:26613

[Term]
id: CHEBI:16143
name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate
alt_id: CHEBI:11258
alt_id: CHEBI:626
alt_id: CHEBI:19043
alt_id: CHEBI:11257
def: "A scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1." []
synonym: "(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Amidino-scyllo-inosamine 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:]
synonym: "C7H16N3O8P" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQSANMIGNWXLNF-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57656
is_a: CHEBI:26613

[Term]
id: CHEBI:27695
name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate
alt_id: CHEBI:19181
alt_id: CHEBI:805
def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." []
synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,3S,4R,5S,6R)-2-amino-4-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCHWKUFHKPKXKQ-UZAAGFTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26613

[Term]
id: CHEBI:28399
name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate
alt_id: CHEBI:19182
alt_id: CHEBI:806
def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." []
synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate" RELATED [KEGG COMPOUND:]
synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFFQDNQRUIYSNO-FUHDGFEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26613

[Term]
id: CHEBI:1088
name: 2-deoxystreptamine 4-phosphate
is_a: CHEBI:26613

[Term]
id: CHEBI:9278
name: streptamine 4-phosphate
is_a: CHEBI:26613

[Term]
id: CHEBI:9279
name: streptamine 5-phosphate
def: "a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions." []
synonym: "(1r,2R,3S,4s,5R,6S)-3,5-diamino-2,4,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptamine phosphate" RELATED [KEGG COMPOUND:]
synonym: "C6H15N2O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOZGBZPOJJCPEP-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26613

[Term]
id: CHEBI:62574
name: bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate
def: "An inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second." []
synonym: "(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O17P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFRNHZNPYSOZBU-MCUIPIIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24846
relationship: is_conjugate_acid_of CHEBI:62576

[Term]
id: CHEBI:37412
name: phosphoshikimic acid
synonym: "phosphoshikimic acids" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37466
name: O-phosphocorrinoid
synonym: "O-phosphocorrinoids" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:2481
name: adenosylcobinamide phosphate
def: "A O-phosphocorrinoid that has formula C58H85CoN16O14P." []
synonym: "Adenosyl cobinamide phosphate" RELATED [KEGG COMPOUND:]
synonym: "C58H85CoN16O14P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQCMBMUJJHSGIF-QMUWONGRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37466
is_a: CHEBI:22260
relationship: is_conjugate_acid_of CHEBI:58502

[Term]
id: CHEBI:37481
name: amidoalkyl phosphate
synonym: "amidoalkyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37494
name: alkenyl phosphate
synonym: "alkenyl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37506
name: alkaloid phosphate
synonym: "alkaloid phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:37512
name: organic thiophosphate
synonym: "organic thiophosphates" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37511
is_a: CHEBI:37734
is_a: CHEBI:25716

[Term]
id: CHEBI:34735
name: edifenphos
is_a: CHEBI:37512

[Term]
id: CHEBI:34761
name: fenthion
def: "An organothiophosphate insecticide that has formula C10H15O3PS2." []
synonym: "O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" RELATED [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" RELATED [IUPAC:]
synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "Mercaptophos" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" RELATED [ChemIDplus:]
synonym: "MPP" RELATED [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate" RELATED [ChemIDplus:]
synonym: "Fenthion" EXACT [KEGG COMPOUND:]
synonym: "C10H15O3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:27928
name: parathion
alt_id: CHEBI:7927
alt_id: CHEBI:25857
def: "A nitrobenzene that has formula C10H14NO5PS." []
synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl parathion" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl parathion" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" RELATED [NIST Chemistry WebBook:]
synonym: "diethyl p-nitrophenyl thiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "Thiophos" RELATED [KEGG COMPOUND:]
synonym: "DNTP" RELATED [KEGG COMPOUND:]
synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" RELATED [KEGG COMPOUND:]
synonym: "Parathion" EXACT [KEGG COMPOUND:]
synonym: "C10H14NO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:48109
is_a: CHEBI:25715

[Term]
id: CHEBI:34520
name: acephate
def: "A mixed diacylamine that has formula C4H10NO3PS." []
synonym: "Acephate" EXACT [KEGG COMPOUND:]
synonym: "O,S-dimethyl acetylamidothiophosphate" RELATED [IUPAC:]
synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetamidophos" RELATED [ChemIDplus:]
synonym: "O,S-Dimethylacetylphosphoroamidothioate" RELATED [KEGG COMPOUND:]
synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" RELATED [ChemIDplus:]
synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" RELATED [ChemIDplus:]
synonym: "C4H10NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(NC(C)=O)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASYVMFAVPKPKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37716
is_a: CHEBI:17102
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:28006
name: O,O-diethyl hydrogen thiophosphate
alt_id: CHEBI:4533
alt_id: CHEBI:23713
is_a: CHEBI:37512

[Term]
id: CHEBI:34757
name: fenitrothion
def: "An organothiophosphate insecticide that has formula C9H12NO5PS." []
synonym: "Fenitrothion" EXACT [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate" RELATED [IUPAC:]
synonym: "O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate" RELATED [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MEP" RELATED [KEGG COMPOUND:]
synonym: "O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "C9H12NO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:34760
name: fensulfothion
def: "A sulfoxide that has formula C11H17O4PS2." []
synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" RELATED [ChemIDplus:]
synonym: "Dasanit" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" RELATED [ChemIDplus:]
synonym: "Fensulfothion" EXACT [KEGG COMPOUND:]
synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" RELATED [IUPAC:]
synonym: "C11H17O4PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDNBJTQLKCIJBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:35813
is_a: CHEBI:25715

[Term]
id: CHEBI:2953
name: azinphos-methyl
def: "An organothiophosphate insecticide that has formula C10H12N3O3PS2." []
synonym: "Azinphos methyl" RELATED [KEGG COMPOUND:]
synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" RELATED [ChemIDplus:]
synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azinphosmethyl" RELATED [ChemIDplus:]
synonym: "Guthion" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" RELATED [IUPAC:]
synonym: "C10H12N3O3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_parent_hydride CHEBI:38586

[Term]
id: CHEBI:38587
name: azinphos-ethyl
def: "An organothiophosphate insecticide that has formula C12H16N3O3PS2." []
synonym: "Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate" RELATED [ChemIDplus:]
synonym: "Azinphos ethyl" RELATED [ChemIDplus:]
synonym: "O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl azinphos" RELATED [ChemIDplus:]
synonym: "3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "Gusathion" RELATED [ChemIDplus:]
synonym: "C12H16N3O3PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQVGAIADHNPSME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38586
is_a: CHEBI:25715
is_a: CHEBI:37512

[Term]
id: CHEBI:38588
name: cadusafos
def: "An organothiophosphate insecticide that has formula C10H23O2PS2." []
synonym: "O-ethyl S,S-bis(1-methylpropyl) dithiophosphate" RELATED [IUPAC:]
synonym: "O-ethyl S,S-bis(butan-2-yl) phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ebufos" RELATED [ChemIDplus:]
synonym: "O-Ethyl-S,S-di-sec-butylphosphorodithioate" RELATED [ChemIDplus:]
synonym: "Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester" RELATED [ChemIDplus:]
synonym: "S,S-Di-sec-butyl O-ethyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "C10H23O2PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=O)(SC(C)CC)SC(C)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXRPCFINVWWFHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38590
name: chlorethoxyfos
def: "An organochlorine insecticide that has formula C6H11Cl4O3PS." []
synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate" RELATED [IUPAC:]
synonym: "Chlorethoxyphos" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethoxyfos" RELATED [ChemIDplus:]
synonym: "C6H11Cl4O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDJMIHUAHSGKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705

[Term]
id: CHEBI:38603
name: chlormephos
def: "An organochlorine insecticide that has formula C5H12ClO2PS2." []
synonym: "S-(chloromethyl) O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(chloromethyl) O,O-diethyl dithiophosphate" RELATED [IUPAC:]
synonym: "Chlormethylfos" RELATED [ChemIDplus:]
synonym: "Chlormephos" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester" RELATED [ChemIDplus:]
synonym: "C5H12ClO2PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGTYWWGEWOBMAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705

[Term]
id: CHEBI:34631
name: chlorpyrifos
def: "An organochlorine acaricide that has formula C9H11Cl3NO3PS." []
synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:]
synonym: "Trichlorpyrphos" RELATED [ChemIDplus:]
synonym: "Chlorpyrifos-ethyl" RELATED [ChemIDplus:]
synonym: "Chlorpyrifos" EXACT [KEGG COMPOUND:]
synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorpyriphos" RELATED [KEGG COMPOUND:]
synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Chlorpyrifos" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:]
synonym: "C9H11Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:37512
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:34632
name: chlorpyrifos-methyl
def: "An organochlorine acaricide that has formula C7H7Cl3NO3PS." []
synonym: "Chlorpyrifos-methyl" EXACT [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" RELATED [ChemIDplus:]
synonym: "Trichlormethylfos" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl chlorpyrifos" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "Methyl chlorpyriphos" RELATED [ChemIDplus:]
synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:]
synonym: "Chloropyriphos-methyl" RELATED [KEGG COMPOUND:]
synonym: "Chlorpyrifos O,O-dimethyl analog" RELATED [ChemIDplus:]
synonym: "C7H7Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:3903
name: coumaphos
def: "An organothiophosphate insecticide that has formula C14H16ClO5PS." []
synonym: "3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "Coumaphos" EXACT [KEGG COMPOUND:]
synonym: "3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate" RELATED [ChemIDplus:]
synonym: "3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate" RELATED [IUPAC:]
synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate" RELATED [ChemIDplus:]
synonym: "C14H16ClO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXNANOICGRISHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25715
is_a: CHEBI:37512
is_a: CHEBI:36683

[Term]
id: CHEBI:34682
name: diazinon
def: "A pyrimidine that has formula C12H21N2O3PS." []
synonym: "Diazinon" EXACT [KEGG COMPOUND:]
synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" RELATED [IUPAC:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimpylate" RELATED [NIST Chemistry WebBook:]
synonym: "C12H21N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:39447

[Term]
id: CHEBI:38661
name: disulfoton
def: "An organothiophosphate insecticide that has formula C8H19O2PS3." []
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:]
synonym: "O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [ChemIDplus:]
synonym: "C8H19O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCCSCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOFZAZXDOSGAJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38665
name: ethoprophos
def: "An organothiophosphate insecticide that has formula C8H19O2PS2." []
synonym: "O-ethyl S,S-dipropyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-ethyl S,S-dipropyl dithiophosphate" RELATED [IUPAC:]
synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" RELATED [ChemIDplus:]
synonym: "Ethoprop" RELATED [ChemIDplus:]
synonym: "C8H19O2PS2" RELATED FORMULA [ChEBI:]
synonym: "CCCSP(=O)(OCC)SCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJYFKVYYMZPMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38663
name: ethion
def: "An organothiophosphate insecticide that has formula C9H22O4P2S4." []
synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" RELATED [ChemIDplus:]
synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" RELATED [ChemIDplus:]
synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" RELATED [ChemIDplus:]
synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" RELATED [IUPAC:]
synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H22O4P2S4" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38689
name: fonofos
def: "An organothiophosphate insecticide that has formula C10H15OPS2." []
synonym: "Dyphonate" RELATED [ChemIDplus:]
synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" RELATED [ChemIDplus:]
synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" RELATED [ChemIDplus:]
synonym: "C10H15OPS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(CC)Sc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVGLBTYUCJYMND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:34801
name: isoxathion
def: "An organothiophosphate insecticide that has formula C13H16NO4PS." []
synonym: "Karphos" RELATED [KEGG COMPOUND:]
synonym: "O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate" RELATED [ChemIDplus:]
synonym: "O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate" RELATED [IUPAC:]
synonym: "Isoxathion" EXACT [KEGG COMPOUND:]
synonym: "C13H16NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDMSCIWHRZJSRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38721
name: methamidophos
def: "A phosphoramide that has formula C2H8NO2PS." []
synonym: "O,S-Dimethyl phosphoramidothiolate" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl phosphoramidothioate" RELATED [ChemIDplus:]
synonym: "Phosphoramidothioic acid, O,S-dimethyl ester" RELATED [ChemIDplus:]
synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,S-dimethyl amidothiophosphate" RELATED [IUPAC:]
synonym: "Phosphoramidothioic acid, o,s-dimethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Metamidophos" RELATED [ChemIDplus:]
synonym: "C2H8NO2PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(N)(=O)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNKVPIKMPCQWCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:17102
is_a: CHEBI:25715

[Term]
id: CHEBI:38735
name: oxydemeton-methyl
def: "An organothiophosphate insecticide that has formula C6H15O4PS2." []
synonym: "Oxydemeton methyl" RELATED [ChemIDplus:]
synonym: "S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:]
synonym: "Metasystox-R" RELATED [ChemIDplus:]
synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "C6H15O4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCS(=O)CCSP(=O)(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMCVMORKVPSKHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38746
name: parathion-methyl
def: "An organothiophosphate insecticide that has formula C8H10NO5PS." []
synonym: "Dimethyl parathion" RELATED [ChemIDplus:]
synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl p-nitrophenyl thiophosphate" RELATED [ChemIDplus:]
synonym: "Methyl parathion" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" RELATED [ChemIDplus:]
synonym: "C8H10NO5PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLBIQVVOMOPOHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38737
name: tribufos
def: "An organic thiophosphate that has formula C12H27OPS3." []
synonym: "S,S,S-tributyl phosphorotrithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorotrithioic acid, S,S,S-tributyl ester" RELATED [ChemIDplus:]
synonym: "Butifos" RELATED [ChemIDplus:]
synonym: "butyl phosphorotrithioate" RELATED [NIST Chemistry WebBook:]
synonym: "DEF" RELATED [ChemIDplus:]
synonym: "tribufos" EXACT [ChemIDplus:]
synonym: "tributylphosphorotrithioate" RELATED [NIST Chemistry WebBook:]
synonym: "DEF defoliant" RELATED [ChemIDplus:]
synonym: "S,S,S-tributyl trithiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "C12H27OPS3" RELATED FORMULA [ChEBI:]
synonym: "CCCCSP(=O)(SCCCC)SCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOKXUAHZSKEQSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512

[Term]
id: CHEBI:38786
name: phosmet
def: "An organothiophosphate insecticide that has formula C11H12NO4PS2." []
synonym: "O,O-Dimethyl S-phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "Fosmet" RELATED [ChemIDplus:]
synonym: "Decemthion" RELATED [ChemIDplus:]
synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMP" RELATED [NIST Chemistry WebBook:]
synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:]
synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" RELATED [ChemIDplus:]
synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:]
synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" RELATED [ChemIDplus:]
synonym: "C11H12NO4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMNZTLDVJIUSHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38843
name: pirimiphos-methyl
def: "An organothiophosphate insecticide that has formula C11H20N3O3PS." []
synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate" RELATED [IUPAC:]
synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pirimifosmethyl" RELATED [ChemIDplus:]
synonym: "Pirimiphos methyl" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrimiphos methyl" RELATED [ChemIDplus:]
synonym: "C11H20N3O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:38338

[Term]
id: CHEBI:38845
name: profenofos
def: "An organophosphate insecticide that has formula C11H15BrClO3PS." []
synonym: "Curacron" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" RELATED [ChemIDplus:]
synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate" RELATED [IUPAC:]
synonym: "C11H15BrClO3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYMMJNLHFKGANY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25708
is_a: CHEBI:25705

[Term]
id: CHEBI:38876
name: pyraclofos
def: "An organochlorine insecticide that has formula C14H18ClN2O3PS." []
synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate" RELATED [IUPAC:]
synonym: "Boltage" RELATED [ChemIDplus:]
synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester" RELATED [ChemIDplus:]
synonym: "Voltage" RELATED [ChemIDplus:]
synonym: "C14H18ClN2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHGVXILFMXYDRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:26410

[Term]
id: CHEBI:8712
name: quinalphos
def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." []
synonym: "Diethyl O-(quinoxalin-2-yl) thiophosphate" RELATED [NIST Chemistry WebBook:]
synonym: "Quinalphos" EXACT [KEGG COMPOUND:]
synonym: "Diethyl O-(2-quinoxalyl) phosphorothioate" RELATED [NIST Chemistry WebBook:]
synonym: "Bayrusil" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-quinoxalin-2-yl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-quinoxalin-2-yl thiophosphate" RELATED [IUPAC:]
synonym: "C12H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYQUHIFYBATCCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38945
name: sulfotep
def: "An organothiophosphate insecticide that has formula C8H20O5P2S2." []
synonym: "TEDP" RELATED [ChemIDplus:]
synonym: "Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:]
synonym: "Bis(O,O-diethylphosphorothionic) anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "Dithion" RELATED [ChemIDplus:]
synonym: "Thiodiphosphoric acid, tetraethyl ester" RELATED [ChemIDplus:]
synonym: "Dithiophos" RELATED [ChemIDplus:]
synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:]
synonym: "TEDTP" RELATED [ChemIDplus:]
synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfotepp" RELATED [ChemIDplus:]
synonym: "C8H20O5P2S2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)OP(=S)(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIUROWKZWPIAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38949
name: sulprofos
def: "An organothiophosphate insecticide that has formula C12H19O2PS3." []
synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" RELATED [ChemIDplus:]
synonym: "Mercaprophos" RELATED [ChemIDplus:]
synonym: "Mercaprofos" RELATED [ChemIDplus:]
synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" RELATED [IUPAC:]
synonym: "Merpafos" RELATED [ChemIDplus:]
synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulprophos" RELATED [ChemIDplus:]
synonym: "C12H19O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXHJNEJVUNHLKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38951
name: tebupirimfos
def: "An organothiophosphate insecticide that has formula C13H23N2O3PS." []
synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate" RELATED [ChemIDplus:]
synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate" RELATED [IUPAC:]
synonym: "Phostebupirim" RELATED [ChemIDplus:]
synonym: "Tebupirimphos" RELATED [ChemIDplus:]
synonym: "Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester" RELATED [ChemIDplus:]
synonym: "C13H23N2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWYOMXWDGWUJHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38954
name: temephos
def: "An organothiophosphate insecticide that has formula C16H20O6P2S3." []
synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester" RELATED [ChemIDplus:]
synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" RELATED [IUPAC:]
synonym: "Abate" RELATED [ChemIDplus:]
synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" RELATED [ChemIDplus:]
synonym: "C16H20O6P2S3" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWJZWCUNLNYYAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38960
name: terbufos
def: "An organothiophosphate insecticide that has formula C9H21O2PS3." []
synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Counter" RELATED [ChemIDplus:]
synonym: "Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester" RELATED [ChemIDplus:]
synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:]
synonym: "S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:]
synonym: "C9H21O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCSC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLNZEKHULJKQBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38963
name: triazophos
def: "An organothiophosphate insecticide that has formula C12H16N3O3PS." []
synonym: "Triazofos" RELATED [ChemIDplus:]
synonym: "1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)" RELATED [ChemIDplus:]
synonym: "Methoxone" RELATED [NIST Chemistry WebBook:]
synonym: "Hostathion" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester" RELATED [ChemIDplus:]
synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate" RELATED [IUPAC:]
synonym: "C12H16N3O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMFGTOFWMRQMEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37512
is_a: CHEBI:25715

[Term]
id: CHEBI:38873
name: prothiofos
def: "An organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid." []
synonym: "Dichlorpropaphos" RELATED [ChemIDplus:]
synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate" RELATED [IUPAC:]
synonym: "Prothiophos" RELATED [ChemIDplus:]
synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorodithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15Cl2O2PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FITIWKDOCAUBQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:37512

[Term]
id: CHEBI:37694
name: O-phospho peptide
synonym: "O-phospho peptides" RELATED [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37773
name: organic phosphoramidate
synonym: "organic phosphoramidates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:38598
name: chlorfenvinfos
def: "An organophosphate insecticide that has formula C12H14Cl3O4P." []
synonym: "phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester" RELATED [ChemIDplus:]
synonym: "diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate" RELATED [ChemIDplus:]
synonym: "2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate" RELATED [ChemIDplus:]
synonym: "chlorfenvinphos" RELATED [ChemIDplus:]
synonym: "2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14Cl3O4P" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSAVDKDHPDSCTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:25708
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:38861
name: dialkyl aryl phosphate
synonym: "dialkyl aryl phosphate" EXACT [ChEBI:]
synonym: "dialkyl aryl phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:38858
name: propaphos
def: "A dialkyl aryl phosphate that has formula C13H21O4PS." []
synonym: "4-(methylsulfanyl)phenyl dipropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylthiophenyl dipropyl phosphate" RELATED [ChemIDplus:]
synonym: "C13H21O4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWYIUEFFPNVCMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25708
is_a: CHEBI:38861

[Term]
id: CHEBI:53359
name: poly(ethyl ethoxyethylene phosphate) macromolecule
def: "A macromolecule composed of repeating ethyl (2-hydroxyethyl) phosphonate units." []
synonym: "poly(ethyl ethoxyethylene phosphate)" RELATED [ChEBI:]
synonym: "polyethylethylenephosphate" RELATED [SUBMITTER:]
synonym: "poly[(ethoxyphosphoryl)oxyethyleneoxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethylethylene phosphate)" RELATED [SUBMITTER:]
synonym: "polyethylethylene phosphate" RELATED [SUBMITTER:]
synonym: "poly(ethylethylenephosphate)" RELATED [SUBMITTER:]
synonym: "polyethyl ethylene phosphate" RELATED [SUBMITTER:]
synonym: "PEEP" RELATED [SUBMITTER:]
synonym: "(C4H9O4P)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37997

[Term]
id: CHEBI:60683
name: poly(ethyl ethoxyethylene phosphate) polymer
def: "A homopolymer, composed of poly(ethyl ethoxyethylene phosphate) macromolecules." []
synonym: "poly(ethyl ethoxyethylene phosphate)" RELATED [ChEBI:]
synonym: "PEEP" RELATED [ChEBI:]
synonym: "polyethyl ethylene phosphate" RELATED [ChEBI:]
synonym: "polyethylethylenephosphate" RELATED [ChEBI:]
synonym: "polyethylethylene phosphate" RELATED [ChEBI:]
synonym: "poly(ethylethylenephosphate)" RELATED [ChEBI:]
synonym: "poly(ethylethylene phosphate)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:59810
name: acyl diphosphate
def: "An organic phosphate ester or anhydride formed by condensation of diphosphoric acid with a carboxylic acid." []
synonym: "acyl diphosphate esters" RELATED [ChEBI:]
synonym: "acyl diphosphates" RELATED [ChEBI:]
synonym: "acyl diphosphate ester" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:59811
name: acetyl diphosphate
def: "The ester or anhydride formed by condensation between diphosphoric and acetic acids." []
synonym: "acetyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6O8P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O8P2/c1-2(3)9-12(7,8)10-11(4,5)6/h1H3,(H,7,8)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMYSVPKNZOINDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59810

[Term]
id: CHEBI:59813
name: acyl triphosphate
is_a: CHEBI:25703

[Term]
id: CHEBI:61729
name: hydroxypolyether phosphate
def: "An organic phosphate in which one of the terminal hydroxy groups of an alpha,alpha-dihydroxypolyether is phosphorylated." []
synonym: "hydroxypolyether phosphates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:44762
name: hexaethylene glycol monophosphate
def: "A hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group." []
synonym: "PHOSPHORYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:]
synonym: "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H27O10P" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTMCGHPIYOSATH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61729

[Term]
id: CHEBI:62172
name: phosphate-linked oligosaccharide analogue
def: "An organic phosphate consisting of an oligosaccharide analogue having its individual sugar components joined by phosphate rather than glycosidic linkages." []
synonym: "phosphate-linked oligosaccharides" RELATED [ChEBI:]
synonym: "phosphodiester-linked oligosaccharide" RELATED [ChEBI:]
synonym: "phosphate-linked pseudooligosaccharide" RELATED [ChEBI:]
synonym: "phosphate-linked oligosaccharide" RELATED [ChEBI:]
synonym: "phosphate-linked oligosaccharide analogues" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:62171
name: alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc
def: "A phosphate-linked oligosaccharide analogue consisting of two N-acetyl-alpha-D-mannosamine units joined by a (1->6)-phosphodiester linkage." []
synonym: "N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine" RELATED [ChEBI:]
synonym: "alpha-D-ManAc-(1-P-6)-alpha-D-ManAc" RELATED [ChEBI:]
synonym: "C16H29N2O14P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)12(23)8(30-15(9)26)4-29-33(27,28)32-16-10(18-6(2)21)14(25)11(22)7(3-19)31-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,27,28)/t7-,8-,9+,10+,11-,12-,13-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNAATENPQZWFRM-NLQGBTQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62172

[Term]
id: CHEBI:62174
name: alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc
def: "A phosphate-linked oligosaccharide analogue consisting of three N-acetyl-alpha-D-mannosamine units joined by (1->6)-phosphodiester linkages." []
synonym: "N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine" RELATED [ChEBI:]
synonym: "alpha-D-ManAc-(1-P-6)-alpha-D-ManAc-(1-P-6)-alpha-D-ManAc" RELATED [ChEBI:]
synonym: "C24H43N3O22P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H43N3O22P2/c1-7(29)25-13-19(35)17(33)11(45-22(13)38)5-43-50(39,40)49-24-15(27-9(3)31)21(37)18(34)12(47-24)6-44-51(41,42)48-23-14(26-8(2)30)20(36)16(32)10(4-28)46-23/h10-24,28,32-38H,4-6H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)(H,39,40)(H,41,42)/t10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVQOGNYAYZPCPP-FHZFFLEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62172

[Term]
id: CHEBI:62889
name: organic diphosphate
def: "An organic phosphate ester formed by condensation of diphosphoric acid with one or more alcohols." []
synonym: "organic pyrophosphate" RELATED [ChEBI:]
synonym: "organic pyrophosphates" RELATED [ChEBI:]
synonym: "organic diphosphates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:62888
name: allyl diphosphate
def: "An organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol." []
synonym: "allyl trihydrogen diphosphate" RELATED [IUPAC:]
synonym: "allyl pyrophosphate" RELATED [ChEBI:]
synonym: "diphosphoric acid monoallyl ester" RELATED [ChEBI:]
synonym: "Pyrophosphorsaeure-monoallylester" RELATED [ChEBI:]
synonym: "prop-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8O7P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)(=O)OCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGLAYHSJJRYIBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62889

[Term]
id: CHEBI:62892
name: crotyl diphosphate
def: "An organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol." []
synonym: "crotyl pyrophosphate" RELATED [ChEBI:]
synonym: "2-butenyl pyrophosphate" RELATED [ChEBI:]
synonym: "but-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butenyl diphosphate" RELATED [ChEBI:]
synonym: "C4H10O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPTVZDVITVNLTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62889

[Term]
id: CHEBI:62894
name: organic triphosphate
def: "An organic phosphate ester formed by condensation of triphosphoric acid with one or more alcohols." []
synonym: "organic triphosphates" RELATED [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:35203
name: molybdopterins
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:63169

[Term]
id: CHEBI:44074
name: molybdopterin
alt_id: CHEBI:6969
alt_id: CHEBI:44067
def: "A molybdopterin that is the O-phospho derivative of [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methanol." []
synonym: "dtpp" RELATED [COMe:]
synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Molybdopterin" EXACT [KEGG COMPOUND:]
synonym: "H2Dtpp-mP" RELATED [ChEBI:]
synonym: "C10H14N5O6PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPEUEJRPDGMIMY-IFQPEPLCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58698
is_a: CHEBI:35203

[Term]
id: CHEBI:21275
name: L-cysteinyl molybdopterin
is_a: CHEBI:35203
is_a: CHEBI:25372

[Term]
id: CHEBI:25372
name: molybdopterin cofactor
def: "A molybdopterin to which a metal or metal oxide is coordinated, and that acts as a prosthetic group." []
synonym: "molybdopterin cofactors" RELATED [ChEBI:]
is_a: CHEBI:35203

[Term]
id: CHEBI:60103
name: L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-)
def: "MoCo in eukaryotic sulfite oxidase." []
synonym: "cysteine ligated molybdenum cofactor" RELATED [SUBMITTER:]
synonym: "L-cysteinyl-MoCo" RELATED [ChEBI:]
synonym: "{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(L-cysteinato-kappaS(3))dioxomolibdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16MoN6O10PS3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;;/q;;+3;;/p-5/t2-,3+,9-;2-;;;/m10.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXUIUEIXESWPFX-UPKSQWNVSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25372
is_a: CHEBI:21437

[Term]
id: CHEBI:21437
name: Mo-molybdopterin cofactor
alt_id: CHEBI:60198
def: "A molybdopterin cofactor in which the coordinated metal is a mononuclear molybdenum or molybdate species." []
synonym: "Molybdenum cofactor" RELATED [ChemIDplus:]
synonym: "molybdenum cofactor" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:]
synonym: "Moco" RELATED [SUBMITTER:]
synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:]
is_a: CHEBI:35202
is_a: CHEBI:25372

[Term]
id: CHEBI:60102
name: sulfurated eukaryotic molybdenum cofactor(2-)
def: "MoCo in eukaryotic xanthine oxidase." []
synonym: "{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(hydroxy)oxo(thioxo)molybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11MoN5O8PS3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-5/t2-,3+,9-;;;;/m1..../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIQYCPXIZLGKQT-BKZHXLINSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21437

[Term]
id: CHEBI:60215
name: W-molybdopterin cofactor
def: "A molybdopterin cofactor in which the coordinated metal is a mononuclear tungsten or tungstate species." []
synonym: "W-molybdopterin cofactors" RELATED [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:25372

[Term]
id: CHEBI:30402
name: bis(molybdopterin)tungsten cofactor
alt_id: CHEBI:22137
alt_id: CHEBI:30401
alt_id: CHEBI:30400
def: "A W-molybdopterin cofactor that has formula C20H20N10O12MgP2S4W." []
synonym: "W(Dtpp-mP)2Mg" RELATED [ChEBI:]
synonym: "tungstopterin" RELATED [UniProt:]
synonym: "W-molybdopterin cofactor" RELATED [ChEBI:]
synonym: "TUNGSTOPTERIN" RELATED [PDBeChem:]
synonym: "TUNGSTOPTERIN COFACTOR" RELATED [PDBeChem:]
synonym: "C20H20N10O12MgP2S4W" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXTOFHXWJBZWPO-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60215

[Term]
id: CHEBI:29920
name: phosphoramidate
alt_id: CHEBI:14826
alt_id: CHEBI:26074
def: "A phosphoric acid derivative that has formula H2NO3P." []
synonym: "phosphoramidic acid, ion(2-)" RELATED [ChemIDplus:]
synonym: "amidophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(NH2)O3](2-)" RELATED [IUPAC:]
synonym: "phosphoric amide" RELATED [ChEBI:]
synonym: "H2NO3P" RELATED FORMULA [ChEBI:]
synonym: "NP([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTMHPRAIXMAOOB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26079
relationship: is_conjugate_base_of CHEBI:15907

[Term]
id: CHEBI:29269
name: selenophosphoric acid
def: "A phosphoric acid derivative that has formula H3O3PSe." []
synonym: "trihydroxidoselenidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(OH)3Se]" RELATED [IUPAC:]
synonym: "selenophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3PSe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(O)=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26079
relationship: is_conjugate_acid_of CHEBI:58618

[Term]
id: CHEBI:26020
name: phosphate
def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." []
synonym: "phosphates" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphates" RELATED [ChEBI:]
is_a: CHEBI:26079

[Term]
id: CHEBI:26197
name: polyphosphates
is_a: CHEBI:26020

[Term]
id: CHEBI:26641
name: selenophosphates
is_a: CHEBI:26020

[Term]
id: CHEBI:27122
name: trimetaphosphate
is_a: CHEBI:26020

[Term]
id: CHEBI:37511
name: thiophosphate
is_a: CHEBI:26020

[Term]
id: CHEBI:2636
name: amifostine
def: "A thiophosphate that has formula C5H15N2O3PS." []
synonym: "amifostine" RELATED INN [ChemIDplus:]
synonym: "amifostina" RELATED INN [ChEBI:]
synonym: "Ethyol" RELATED BRAND_NAME [DrugBank:]
synonym: "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amifostinum" RELATED INN [ChEBI:]
synonym: "WR-1065" RELATED [DrugBank:]
synonym: "Amifostine" EXACT [KEGG COMPOUND:]
synonym: "C5H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCSP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37511

[Term]
id: CHEBI:37853
name: phosphate salt
synonym: "phosphate salt" EXACT [ChEBI:]
synonym: "Phosphatsalz" RELATED [ChEBI:]
synonym: "phosphate salts" RELATED [ChEBI:]
synonym: "Phosphatsalze" RELATED [ChEBI:]
is_a: CHEBI:26020

[Term]
id: CHEBI:48497
name: imidodiphosphate
synonym: "imidodiphosphates" RELATED [ChEBI:]
is_a: CHEBI:26020

[Term]
id: CHEBI:46456
name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium
is_a: CHEBI:38418
is_a: CHEBI:38338
is_a: CHEBI:48497

[Term]
id: CHEBI:42699
name: fluoridophosphate
alt_id: CHEBI:42693
alt_id: CHEBI:30209
def: "A fluorine molecular entity that has formula FO3P." []
synonym: "FLUORO-PHOSPHITE ION" RELATED [PDBeChem:]
synonym: "phosphorofluoridate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoridophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PFO3](2-)" RELATED [ChEBI:]
synonym: "Fluorophosphate" RELATED [ChemIDplus:]
synonym: "FO3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(F)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWYMPOCYEZONEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26079
is_a: CHEBI:24062

[Term]
id: CHEBI:30210
name: fluorophosphoric acid
def: "A fluorine molecular entity that has formula H2FO3P." []
synonym: "H2PFO3" RELATED [IUPAC:]
synonym: "[PFO(OH)2]" RELATED [ChEBI:]
synonym: "phosphorofluoridic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monofluorophosphoric acid" RELATED [ChemIDplus:]
synonym: "H2FO3P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(F)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWYMPOCYEZONEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24062
is_a: CHEBI:26079

[Term]
id: CHEBI:37734
name: phosphoric ester
alt_id: CHEBI:26019
is_a: CHEBI:26079
is_a: CHEBI:35701

[Term]
id: CHEBI:60284
name: phosphorodiamidate ester
def: "A phosphoric ester (phosphate) that has two OH groups replaced by NR2 groups." []
is_a: CHEBI:37734

[Term]
id: CHEBI:60282
name: alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate
def: "A phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino." []
synonym: "5'-O-{[(5S)-5-acetamido-5-carboxypentylamino](morpholin-4-yl)phosphoryl}-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39N8O9P" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H39N8O9P/c1-15(33)29-16(24(36)37)6-4-5-7-28-42(38,31-8-10-39-11-9-31)40-12-17-19(34)20(35)23(41-17)32-14-27-18-21(30(2)3)25-13-26-22(18)32/h13-14,16-17,19-20,23,34-35H,4-12H2,1-3H3,(H,28,38)(H,29,33)(H,36,37)/t16-,17+,19+,20+,23+,42?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFXICWHONZATJD-WECBVBOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60284
is_a: CHEBI:22260

[Term]
id: CHEBI:27577
name: phosphoramidate ester
alt_id: CHEBI:8144
alt_id: CHEBI:37718
alt_id: CHEBI:26050
def: "A phosphoric ester (phosphate) that has an NR2 instead of an OH group." []
synonym: "phosphoramidate esters" RELATED [ChEBI:]
synonym: "Phosphoamide" RELATED [KEGG COMPOUND:]
is_a: CHEBI:17102
is_a: CHEBI:37734

[Term]
id: CHEBI:38680
name: fenamiphos
def: "An organophosphate nematicide that has formula C13H22NO3PS." []
synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" RELATED [ChemIDplus:]
synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" RELATED [IUPAC:]
synonym: "Nemacur" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" RELATED [ChemIDplus:]
synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" RELATED [ChemIDplus:]
synonym: "methaphenamiphos" RELATED [ChemIDplus:]
synonym: "phenamiphos" RELATED [ChemIDplus:]
synonym: "C13H22NO3PS" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCJPOPBZHLUFHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27577
is_a: CHEBI:25708
is_a: CHEBI:39094

[Term]
id: CHEBI:38947
name: dithiodiphosphoric acid
def: "A phosphoric acid derivative that has formula H4O5P2S2." []
synonym: "bis(thiopyrophosphoric acid)" RELATED [ChemIDplus:]
synonym: "dithiodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O5P2S2" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=S)OP(O)(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIFZCCWGXMYJEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26079

[Term]
id: CHEBI:37588
name: phosphonic acid derivative
synonym: "phosphonic acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:36359

[Term]
id: CHEBI:26066
name: phosphonate
synonym: "phosphonates" RELATED [ChEBI:]
is_a: CHEBI:37588

[Term]
id: CHEBI:37592
name: organic phosphonate
alt_id: CHEBI:25709
alt_id: CHEBI:37591
synonym: "organic phosphonates" RELATED [ChEBI:]
is_a: CHEBI:25710
is_a: CHEBI:26066

[Term]
id: CHEBI:34733
name: EPN
def: "A phosphonic ester that has formula C14H14NO4PS." []
synonym: "O-ethyl O-(4-nitrophenyl)phenylphosphonothioate" RELATED [NIST Chemistry WebBook:]
synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl p-nitrophenyl benzenethionophosphonate" RELATED [ChemIDplus:]
synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" RELATED [ChemIDplus:]
synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" RELATED [KEGG COMPOUND:]
synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" RELATED [ChemIDplus:]
synonym: "EPN" EXACT [KEGG COMPOUND:]
synonym: "C14H14NO4PS" RELATED FORMULA [ChEBI:]
synonym: "C14H14NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIGRXSNSLVJMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:37735
is_a: CHEBI:25715

[Term]
id: CHEBI:10586
name: 3-carboxyphenyl phenylacetamidomethylphosphonate
def: "An organic 3-carboxyphenyl phosphonate monoester." []
synonym: "m-Carboxyphenyl phenylacetamidomethylphosphonate" RELATED [KEGG COMPOUND:]
synonym: "m-Cppamp" RELATED [ChemIDplus:]
synonym: "3-[(hydroxy{[(phenylacetyl)amino]methyl}phosphoryl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxyphenyl phenylacetamidomethylphosphonate" EXACT [ChemIDplus:]
synonym: "C16H16NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQNMYMXNEUQFAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37735
is_a: CHEBI:37592

[Term]
id: CHEBI:32353
name: ethyl 4-nitrophenyl ethylphosphonate
is_a: CHEBI:37735
is_a: CHEBI:37592

[Term]
id: CHEBI:38692
name: fosthiazate
def: "A phosphonic ester that has formula C9H18NO3PS2." []
synonym: "S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" RELATED [IUPAC:]
synonym: "Nemathorin" RELATED [ChemIDplus:]
synonym: "(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate" RELATED [ChemIDplus:]
synonym: "O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18NO3PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=O)(SC(C)CC)N1CCSC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUFVKSUJRWYZQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37735
is_a: CHEBI:37592
is_a: CHEBI:25715

[Term]
id: CHEBI:6908
name: trichlorfon
def: "A phosphonic ester that has formula C4H8Cl3O4P." []
synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" RELATED [ChemIDplus:]
synonym: "Methyl chlorophos" RELATED [ChemIDplus:]
synonym: "Chlorophos" RELATED [ChemIDplus:]
synonym: "(+-)-Trichlorfon" RELATED [ChemIDplus:]
synonym: "Metrifonate" RELATED [KEGG COMPOUND:]
synonym: "Trichlorfon" EXACT [KEGG COMPOUND:]
synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8Cl3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFACJZMKEDPNKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:37735
is_a: CHEBI:25705

[Term]
id: CHEBI:45407
name: [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
is_a: CHEBI:39430
is_a: CHEBI:37592

[Term]
id: CHEBI:45634
name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
is_a: CHEBI:37592
is_a: CHEBI:39430

[Term]
id: CHEBI:60983
name: alkylphosphonate
alt_id: CHEBI:2591
def: "An organic phosphonate containing a C-PO(OH)2 or C-PO(OR)2  group (where R = alkyl group)." []
synonym: "alkylphosphonates" RELATED [ChEBI:]
synonym: "Alkylphosphonate" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37592

[Term]
id: CHEBI:61111
name: aminophosphonate
def: "An organic phosphonate of formula (RO)2P(=O)-CR2-NR2; R can be H." []
synonym: "aminophosphonates" RELATED [ChEBI:]
synonym: "CHNO3P" RELATED FORMULA [ChEBI:]
synonym: "[*]N([*])C([*])([*])P(=O)(O[*])O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:35352

[Term]
id: CHEBI:36568
name: phosphonolipid
synonym: "phosphonolipids" RELATED [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:37592

[Term]
id: CHEBI:36695
name: phosphonosphingolipid
is_a: CHEBI:36568
is_a: CHEBI:26739

[Term]
id: CHEBI:36494
name: ceramide 2-aminoethylphosphonate
alt_id: CHEBI:3549
alt_id: CHEBI:23068
is_a: CHEBI:36695

[Term]
id: CHEBI:36495
name: ceramide 1-phosphonate
is_a: CHEBI:17761
is_a: CHEBI:36695

[Term]
id: CHEBI:23069
name: ceramide 2-(methylamino)ethylphosphonate
is_a: CHEBI:36495

[Term]
id: CHEBI:17056
name: 1-carboxyvinyl carboxyphosphonate
alt_id: CHEBI:11252
alt_id: CHEBI:19033
alt_id: CHEBI:617
def: "An organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents." []
synonym: "1-carboxyethenyl hydrogen carboxyphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carboxyphosphonoenolpyruvate" RELATED [KEGG COMPOUND:]
synonym: "1-Carboxyvinyl carboxyphosphonate" EXACT [KEGG COMPOUND:]
synonym: "C4H5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=C)OP(O)(=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPUFGTSGSICQBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37592
is_a: CHEBI:37735
relationship: is_conjugate_acid_of CHEBI:57999

[Term]
id: CHEBI:19470
name: 2-aminoethylphosphonate
is_a: CHEBI:37592
is_a: CHEBI:37735

[Term]
id: CHEBI:37789
name: inorganic phosphonate
synonym: "inorganic phosphonates" RELATED [ChEBI:]
is_a: CHEBI:26066

[Term]
id: CHEBI:32186
name: technetium-99 medronate
is_a: CHEBI:37789
is_a: CHEBI:26865

[Term]
id: CHEBI:37672
name: phosphonamide
synonym: "phosphonamides" RELATED [ChEBI:]
is_a: CHEBI:37588
is_a: CHEBI:33256

[Term]
id: CHEBI:37735
name: phosphonic ester
alt_id: CHEBI:4861
alt_id: CHEBI:26068
is_a: CHEBI:37588
is_a: CHEBI:35701

[Term]
id: CHEBI:48038
name: carbohydrate phosphonate
synonym: "carbohydrate phosphonates" RELATED [ChEBI:]
is_a: CHEBI:37735
is_a: CHEBI:63299

[Term]
id: CHEBI:40388
name: 9-\{2-deoxy-5-O-hydroxyphosphonoyl-beta-D-ribofuranosyl\}-9H-purin-2-amine
is_a: CHEBI:20702
is_a: CHEBI:48038

[Term]
id: CHEBI:60633
name: tetraethyl [(3-hydroxy-2-pyridyl)amino]methanediphosphonate
def: "The tetraethyl ester of [[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid" []
synonym: "tetraethyl {[(3-hydroxypyridin-2-yl)amino]methylene}bis(phosphonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LE2400" RELATED BRAND_NAME [SUBMITTER:]
synonym: "tetraethyl[(3-hydroxy-2-pyridyl)amino]methanediphosphonate" RELATED [ChEBI:]
synonym: "[[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid, tetraethyl ester" RELATED [ChEBI:]
synonym: "C15H27NO7P2" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27NO7P2/c1-5-20-24(18,21-6-2)15(25(19,22-7-3)23-8-4)16-13-11-9-10-12-14(13)17/h9-12,15-17H,5-8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCQVYBBYKGAMND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37735

[Term]
id: CHEBI:48135
name: organic phosphite
synonym: "organic phosphites" RELATED [ChEBI:]
is_a: CHEBI:36359

[Term]
id: CHEBI:39913
name: 5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl\}-5-methyluridine
is_a: CHEBI:48135

[Term]
id: CHEBI:59749
name: phosphorous acid derivative
def: "Any compound derived form phosphorous acid." []
synonym: "phosphorous acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:36359

[Term]
id: CHEBI:59748
name: phosphoramidous acid
def: "A derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino." []
synonym: "amidodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4NO2P" RELATED FORMULA [ChEBI:]
synonym: "NP(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXADIBFZNXBEGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59749

[Term]
id: CHEBI:59751
name: phosphoramidite
def: "A compound with the general formula (RO)2PNR2. Phosphoramidites can be regarded as phosphites that have an NR2 instead of an OH group, or as amides of phosphorous acid." []
synonym: "phosphoramidites" RELATED [ChEBI:]
is_a: CHEBI:59749

[Term]
id: CHEBI:51608
name: yakima yellow phosphoramidite
def: "A fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein." []
synonym: "2',5,5',6-tetrachloro-7'-{12-[di(propan-2-yl)amino]-15-hydroxy-3-oxo-11,13-dioxa-4-aza-12-phosphapentadecyl}-4'-methyl-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H61Cl4N2O11P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H61Cl4N2O11P/c1-26(2)54(27(3)4)66(61-21-19-55)60-20-15-13-12-14-18-53-37(56)17-16-29-22-32-42(38(52)41(29)64-45(59)47(9,10)11)62-39-28(5)40(63-44(58)46(6,7)8)36(51)25-33(39)48(32)31-24-35(50)34(49)23-30(31)43(57)65-48/h22-27,55H,12-21H2,1-11H3,(H,53,56)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGBRSXHVKYAAQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:59751

[Term]
id: CHEBI:48377
name: imidic acid
def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH)." []
synonym: "imino acids" RELATED [IUPAC:]
synonym: "imidic acids" RELATED [ChEBI:]
synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidic acid" EXACT [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:33241

[Term]
id: CHEBI:48378
name: carboximidic acid
synonym: "carboximidic acids" RELATED [ChEBI:]
synonym: "carboximidic acid" EXACT [ChEBI:]
synonym: "carboximidic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:48377
is_a: CHEBI:35352

[Term]
id: CHEBI:48379
name: isourea
is_a: CHEBI:48378

[Term]
id: CHEBI:48376
name: carbamimidic acid
def: "An isourea that has formula CH4N2O." []
synonym: "pseudourea" RELATED [ChemIDplus:]
synonym: "isourea" RELATED [ChemIDplus:]
synonym: "Isoharnstoff" RELATED [ChEBI:]
synonym: "H2N-C(=NH)-OH" RELATED [IUPAC:]
synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonamidimidic acid" RELATED [IUPAC:]
synonym: "HO-C(=NH)-NH2" RELATED [IUPAC:]
synonym: "carbamimic acid" RELATED [ChemIDplus:]
synonym: "H2N-C(OH)=NH" RELATED [IUPAC:]
synonym: "CH4N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(O)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48379

[Term]
id: CHEBI:61398
name: carbohydroximic acid
def: "A carboximidic acid having an OH or OR (R = organyl) group attached to the imide nitrogen." []
synonym: "carbohydroximic acids" RELATED [ChEBI:]
synonym: "ON=C(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:48378

[Term]
id: CHEBI:33328
name: silicon oxoacid
synonym: "oxoacids of silicon" RELATED [ChEBI:]
synonym: "silicon oxoacids" RELATED [ChEBI:]
synonym: "silicic acids" RELATED [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:46890

[Term]
id: CHEBI:26675
name: silicic acid
def: "A silicon oxoacid that has formula H4O4Si." []
synonym: "silicon tetrahydroxide" RELATED [ChemIDplus:]
synonym: "tetrahydroxidosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "silanetetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Si(OH)4]" RELATED [IUPAC:]
synonym: "Orthokieselsaeure" RELATED [ChEBI:]
synonym: "silicic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kieselsaeure" RELATED [ChEBI:]
synonym: "orthosilicic acid" RELATED [ChemIDplus:]
synonym: "tetrahydroxysilane" RELATED [ChemIDplus:]
synonym: "H4SiO4" RELATED [IUPAC:]
synonym: "monosilicic acid" RELATED [ChemIDplus:]
synonym: "H4O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMAQACBXLXPBSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33328
relationship: is_conjugate_acid_of CHEBI:48125

[Term]
id: CHEBI:29292
name: disilicic acid
def: "A silicon oxoacid that has formula H6O7Si2." []
synonym: "Dikieselsaeure" RELATED [ChEBI:]
synonym: "Pyrokieselsaeure" RELATED [ChEBI:]
synonym: "disilicic acid" EXACT [IUPAC:]
synonym: "[(HO)3SiOSi(OH)3]" RELATED [IUPAC:]
synonym: "mu-oxido-bis(trihydroxidsilicon)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6Si2O7" RELATED [IUPAC:]
synonym: "H6O7Si2" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)O[Si](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDJOAYSYCXTQGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33328

[Term]
id: CHEBI:29379
name: metasilicic acid
def: "A silicon oxoacid that has formula H8O10Si3." []
synonym: "metasilicic acid" EXACT [IUPAC:]
synonym: "-(-Si(OH)2O-)-n" RELATED [IUPAC:]
synonym: "catena-poly[dihydroxidosilicon-mu-oxido]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(H2SiO3)n" RELATED [IUPAC:]
synonym: "H8O10Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/H8O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJBIEXVTXANGSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33328

[Term]
id: CHEBI:33408
name: pnictogen oxoacid
synonym: "pnictogen oxoacids" RELATED [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:33302

[Term]
id: CHEBI:33407
name: arsenic oxoacid
synonym: "oxoacids of arsenic" RELATED [ChEBI:]
synonym: "arsenic oxoacids" RELATED [ChEBI:]
synonym: "arsenic oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:22632

[Term]
id: CHEBI:18231
name: arsenic acid
alt_id: CHEBI:2843
alt_id: CHEBI:22631
def: "An arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom." []
synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsoric acid" RELATED [IUPAC:]
synonym: "H3AsO4" RELATED [IUPAC:]
synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO(OH)3]" RELATED [IUPAC:]
synonym: "arsenic acid" EXACT [IUPAC:]
synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orthoarsenic acid" RELATED [KEGG COMPOUND:]
synonym: "Arsenic acid" EXACT [KEGG COMPOUND:]
synonym: "AsH3O4" RELATED FORMULA [ChEBI:]
synonym: "H3AsO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:48600

[Term]
id: CHEBI:49900
name: arsenous acid
alt_id: CHEBI:49899
alt_id: CHEBI:22635
def: "An arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom." []
synonym: "TRIHYDROXYARSENITE(III)" RELATED [PDBeChem:]
synonym: "H3AsO3" RELATED [IUPAC:]
synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "As(OH)3" RELATED [IUPAC:]
synonym: "arsenous acid" EXACT [ChEBI:]
synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenous acid" EXACT [IUPAC:]
synonym: "[As(OH)3]" RELATED [IUPAC:]
synonym: "arsorous acid" RELATED [IUPAC:]
synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCPXMJHSNVMWNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:29242

[Term]
id: CHEBI:29840
name: arsinic acid
def: "An arsenic oxoacid that has formula H3AsO2." []
synonym: "dihydridohydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH2O(OH)]" RELATED [IUPAC:]
synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsH2O2" RELATED [IUPAC:]
synonym: "H3AsO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[As]([H])([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJWWIRSVNSXUAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:29846

[Term]
id: CHEBI:48765
name: dimethylarsinic acid
alt_id: CHEBI:29839
alt_id: CHEBI:48764
def: "The organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups." []
synonym: "[As(CH3)2O(OH)]" RELATED [ChEBI:]
synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kakodylsaeure" RELATED [ChEBI:]
synonym: "Me2As(=O)OH" RELATED [IUPAC:]
synonym: "CACODYLIC ACID" RELATED [PDBeChem:]
synonym: "C2H7AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406
relationship: is_conjugate_acid_of CHEBI:16223

[Term]
id: CHEBI:29844
name: arsinous acid
def: "An arsenic oxoacid that has formula AsH3O." []
synonym: "HAsH2O" RELATED [IUPAC:]
synonym: "[AsH2(OH)]" RELATED [IUPAC:]
synonym: "H2AsOH" RELATED [NIST Chemistry WebBook:]
synonym: "arsinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridohydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3O" RELATED FORMULA [ChEBI:]
synonym: "[H]O[As]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCIGZDYVFLDJHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:29845

[Term]
id: CHEBI:50017
name: arsonous acids
is_a: CHEBI:33407

[Term]
id: CHEBI:29847
name: arsonous acid
def: "A member of the arsonous acids that has formula AsH3O2." []
synonym: "H2AsHO2" RELATED [IUPAC:]
synonym: "hydridodihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH(OH)2]" RELATED [IUPAC:]
synonym: "arsonous acid" EXACT [IUPAC:]
synonym: "AsH3O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRBZEAAIJMPAGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33410
is_a: CHEBI:50017

[Term]
id: CHEBI:17826
name: methylarsonous acid
alt_id: CHEBI:6866
alt_id: CHEBI:25278
def: "An arsonous acid having a methyl group attached to arsenic." []
synonym: "methylarsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methanearsonous acid" RELATED [ChemIDplus:]
synonym: "MeAs(OH)2" RELATED [ChEBI:]
synonym: "CH5AsO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXBIRPQQKCQWGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:14597
is_a: CHEBI:50017

[Term]
id: CHEBI:50019
name: phenylarsonous acid
def: "An arsonous acid that has formula C6H7AsO2." []
synonym: "phenylarsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenearsonous acid" RELATED [ChemIDplus:]
synonym: "C6H7AsO2" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWAJOULDYUXQAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50017

[Term]
id: CHEBI:50020
name: aminophenylarsonous acid
def: "An arsonous acid comprising phenylarsonous acid having one or more amino substituents on the phenyl ring." []
synonym: "(aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50017

[Term]
id: CHEBI:50022
name: p-aminophenylarsonous acid
def: "An aminophenylarsonous acid that has formula C6H8AsNO2." []
synonym: "(4-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)[As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGDHRYHBCTUEPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50020

[Term]
id: CHEBI:50023
name: m-aminophenylarsonous acid
def: "An aminophenylarsonous acid that has formula C6H8AsNO2." []
synonym: "(3-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)[As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KACQPIDTGIOEQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50020

[Term]
id: CHEBI:50024
name: o-aminophenylarsonous acid
def: "An aminophenylarsonous acid that has formula C6H8AsNO2." []
synonym: "(2-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1[As](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMGJLIVTYDAZGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50020

[Term]
id: CHEBI:50955
name: arsonic acids
def: "Arsonic acid and its As-hydrocarbyl derivatives." []
synonym: "arsonic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33407

[Term]
id: CHEBI:29850
name: arsonic acid
def: "A member of the arsonic acids that has formula AsH3O3." []
synonym: "arsonic acid" EXACT [IUPAC:]
synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsHO3" RELATED [IUPAC:]
synonym: "[AsHO(OH)2]" RELATED [IUPAC:]
synonym: "AsH3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50955

[Term]
id: CHEBI:22638
name: organoarsonic acid
is_a: CHEBI:33406

[Term]
id: CHEBI:29852
name: methylarsonic acid
alt_id: CHEBI:6865
alt_id: CHEBI:25221
def: "An arsonic acid that has formula CH5AsO3." []
synonym: "methanearsonic acid" RELATED [ChemIDplus:]
synonym: "monomethylarsonic acid" RELATED [ChemIDplus:]
synonym: "Methylarsonic acid" EXACT [KEGG COMPOUND:]
synonym: "MeAsO(OH)2" RELATED [IUPAC:]
synonym: "methylarsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH5AsO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CH5AsO3" RELATED FORMULA [ChEBI:]
synonym: "C[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33409
is_a: CHEBI:50955
is_a: CHEBI:22638

[Term]
id: CHEBI:49477
name: arsanilic acid
alt_id: CHEBI:29859
alt_id: CHEBI:49476
def: "An organoarsonic acid that has formula C6H8AsNO3." []
synonym: "(p-aminophenyl)arsonic acid" RELATED [ChEBI:]
synonym: "atoxylic acid" RELATED [ChemIDplus:]
synonym: "4-arsanilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "arsanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-arsanilic acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-Aminophenylarsonsaeure" RELATED [ChEBI:]
synonym: "Arsanilsaeure" RELATED [ChEBI:]
synonym: "4-aminobenzenearsonic acid" RELATED [ChemIDplus:]
synonym: "(4-aminophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-AMINOPHENYLARSONIC ACID" RELATED [PDBeChem:]
synonym: "C6H8AsNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22638
relationship: is_conjugate_acid_of CHEBI:36048

[Term]
id: CHEBI:28506
name: arsonoacetic acid
alt_id: CHEBI:22639
alt_id: CHEBI:2847
def: "An organoarsonic acid that has formula C2H5AsO5." []
synonym: "(carboxymethyl)arsonic acid" RELATED [ChemIDplus:]
synonym: "arsonoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsonoacetate" RELATED [KEGG COMPOUND:]
synonym: "C2H5AsO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIYRQHPXBLWQRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22638

[Term]
id: CHEBI:29851
name: phenylarsonic acid
def: "An arsonic acid that has formula C6H7AsO3." []
synonym: "benzenearsonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "phenylarsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PhAsO(OH)2" RELATED [IUPAC:]
synonym: "monophenylarsonic acid" RELATED [ChemIDplus:]
synonym: "C6H7AsO3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVKZSFMYNWRPJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22638
is_a: CHEBI:50955

[Term]
id: CHEBI:35817
name: roxarsone
def: "An organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl." []
synonym: "roxarson" RELATED INN [ChemIDplus:]
synonym: "4-hydroxy-3-nitrobenzenearsonic acid" RELATED [ChEBI:]
synonym: "roxarsonum" RELATED INN [ChemIDplus:]
synonym: "(4-hydroxy-3-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitro-4-hydroxybenzenearsonic acid" RELATED [ChemIDplus:]
synonym: "2-nitro-1-hydroxybenzene-4-arsonic acid" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-nitrophenylarsonic acid" RELATED [ChEBI:]
synonym: "roxarsone" RELATED INN [ChemIDplus:]
synonym: "3-nitro-4-hydroxyphenylarsonic acid" RELATED [ChemIDplus:]
synonym: "Ren-O-Sal" RELATED BRAND_NAME [ChemIDplus:]
synonym: "3-Nitro" RELATED BRAND_NAME [ChEBI:]
synonym: "NSC-2101" RELATED [ChemIDplus:]
synonym: "C6H6AsNO6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMVJITFPVVRMHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22638
is_a: CHEBI:35716
is_a: CHEBI:33853

[Term]
id: CHEBI:62629
name: nitarsone
def: "An organoarsonic acid where the organyl group is 4-nitrophenyl." []
synonym: "4-O2C6H4AsO3H2" RELATED [ChEBI:]
synonym: "nitarsone" RELATED INN [ChemIDplus:]
synonym: "4-nitrophenylarsonic acid" RELATED [ChemIDplus:]
synonym: "p-nitrophenylarsonic acid" RELATED [ChemIDplus:]
synonym: "4-nitrobenzenearsonic acid" RELATED [ChemIDplus:]
synonym: "nitarsonum" RELATED INN [ChemIDplus:]
synonym: "p-nitrobenzenearsonic acid" RELATED [ChemIDplus:]
synonym: "(4-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitarson" RELATED INN [ChemIDplus:]
synonym: "(p-nitrophenyl)arsonic acid" RELATED [ChEBI:]
synonym: "Histostat" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C6H6AsNO5" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)(=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUUFQLXAIUOWML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:22638

[Term]
id: CHEBI:29848
name: arsonoyl group
synonym: ">AsH(O)" RELATED [IUPAC:]
synonym: "arsonoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo-lambda(5)-arsanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:33455
name: nitrogen oxoacid
synonym: "oxoacids of nitrogen" RELATED [ChEBI:]
synonym: "nitrogen oxoacids" RELATED [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:51143

[Term]
id: CHEBI:48107
name: nitric acid
alt_id: CHEBI:25545
alt_id: CHEBI:7580
def: "A nitrogen oxoacid that has formula HNO3." []
synonym: "HONO2" RELATED [NIST Chemistry WebBook:]
synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salpetersaeure" RELATED [ChemIDplus:]
synonym: "azotic acid" RELATED [ChemIDplus:]
synonym: "hydrogen nitrate" RELATED [NIST Chemistry WebBook:]
synonym: "HNO3" RELATED [IUPAC:]
synonym: "[NO2(OH)]" RELATED [IUPAC:]
synonym: "acide nitrique" RELATED [ChemIDplus:]
synonym: "acide azotique" RELATED [ChEBI:]
synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrate" RELATED [KEGG COMPOUND:]
synonym: "Nitric acid" EXACT [KEGG COMPOUND:]
synonym: "HNO3" RELATED FORMULA [ChEBI:]
synonym: "HNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455
relationship: is_conjugate_acid_of CHEBI:17632

[Term]
id: CHEBI:29794
name: nitrooxy group
synonym: "nitrooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-O-NO2" RELATED [IUPAC:]
synonym: "O2N-O-" RELATED [IUPAC:]
synonym: "-ONO2" RELATED [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:51081
name: nitrates
alt_id: CHEBI:25544
is_a: CHEBI:51143

[Term]
id: CHEBI:51080
name: nitrate ester
synonym: "nitrate esters" RELATED [ChEBI:]
is_a: CHEBI:51081
is_a: CHEBI:35352

[Term]
id: CHEBI:6061
name: isosorbide dinitrate
def: "A glucitol that has formula C6H8N2O8." []
synonym: "Isosorbide 2,5-dinitrate" RELATED [ChemIDplus:]
synonym: "1,4:3,6-Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:]
synonym: "Isordil" RELATED BRAND_NAME [DrugBank:]
synonym: "Nitrosorbide" RELATED BRAND_NAME [DrugBank:]
synonym: "Sorbide nitrate" RELATED [DrugBank:]
synonym: "Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:]
synonym: "Sorbidnitrate" RELATED [DrugBank:]
synonym: "Dinitroisosorbide" RELATED [ChemIDplus:]
synonym: "1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carvasin" RELATED BRAND_NAME [DrugBank:]
synonym: "Sorbidilat" RELATED BRAND_NAME [DrugBank:]
synonym: "dinitrato de isosorbida" RELATED INN [ChemIDplus:]
synonym: "Isosorbide dinitrate" EXACT [KEGG COMPOUND:]
synonym: "isosorbidi dinitras" RELATED INN [ChemIDplus:]
synonym: "isosorbide dinitrate" RELATED INN [ChemIDplus:]
synonym: "D-Isosorbide dinitrate" RELATED [ChemIDplus:]
synonym: "Dinitrosorbide" RELATED [ChemIDplus:]
synonym: "Cedocard Retard" RELATED BRAND_NAME [DrugBank:]
synonym: "dinitrate d'isosorbide" RELATED INN [ChemIDplus:]
synonym: "Isoket" RELATED BRAND_NAME [DrugBank:]
synonym: "Flindix" RELATED BRAND_NAME [DrugBank:]
synonym: "Isorbid" RELATED BRAND_NAME [DrugBank:]
synonym: "C6H8N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30911
is_a: CHEBI:51080

[Term]
id: CHEBI:6062
name: isosorbide mononitrate
synonym: "Ismo" RELATED BRAND_NAME [DrugBank:]
synonym: "Monopront" RELATED BRAND_NAME [DrugBank:]
synonym: "Nitramin" RELATED BRAND_NAME [DrugBank:]
synonym: "1,4:3,6-dianhydro-5-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monocord" RELATED BRAND_NAME [DrugBank:]
synonym: "Monodur Durules" RELATED BRAND_NAME [DrugBank:]
synonym: "Promocard" RELATED BRAND_NAME [DrugBank:]
synonym: "Monocedocard" RELATED BRAND_NAME [DrugBank:]
synonym: "Mono Corax" RELATED BRAND_NAME [DrugBank:]
synonym: "Orasorbil" RELATED BRAND_NAME [DrugBank:]
synonym: "Corangin" RELATED BRAND_NAME [DrugBank:]
synonym: "Elantan" RELATED BRAND_NAME [DrugBank:]
synonym: "Monosorb XL 60" RELATED BRAND_NAME [DrugBank:]
synonym: "Monoket" RELATED BRAND_NAME [DrugBank:]
synonym: "Medocor" RELATED BRAND_NAME [DrugBank:]
synonym: "Monicor" RELATED BRAND_NAME [DrugBank:]
synonym: "Sorbimon" RELATED BRAND_NAME [DrugBank:]
synonym: "isosorbide mononitrate" RELATED INN [ChemIDplus:]
synonym: "Pertil" RELATED BRAND_NAME [DrugBank:]
synonym: "isosorbidi mononitras" RELATED INN [ChemIDplus:]
synonym: "Ismexin" RELATED BRAND_NAME [DrugBank:]
synonym: "Monolong" RELATED BRAND_NAME [DrugBank:]
synonym: "Uniket" RELATED BRAND_NAME [DrugBank:]
synonym: "Monomax" RELATED BRAND_NAME [ChEBI:]
synonym: "Sigacora" RELATED BRAND_NAME [DrugBank:]
synonym: "mononitrato de isosorbida" RELATED INN [ChemIDplus:]
synonym: "Ismox" RELATED BRAND_NAME [DrugBank:]
synonym: "Mononit" RELATED BRAND_NAME [DrugBank:]
synonym: "Vasdilat" RELATED BRAND_NAME [DrugBank:]
synonym: "Imdur" RELATED BRAND_NAME [DrugBank:]
synonym: "Imtrate" RELATED BRAND_NAME [DrugBank:]
synonym: "Monosordil" RELATED BRAND_NAME [DrugBank:]
synonym: "Duride" RELATED BRAND_NAME [DrugBank:]
synonym: "Olicard" RELATED BRAND_NAME [DrugBank:]
synonym: "Turimonit" RELATED BRAND_NAME [DrugBank:]
synonym: "Monosorbitrate" RELATED [DrugBank:]
synonym: "Isosorbide mononitrate" EXACT [KEGG COMPOUND:]
synonym: "mononitrate d'isosorbide" RELATED INN [ChemIDplus:]
synonym: "[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30911
is_a: CHEBI:51080

[Term]
id: CHEBI:28787
name: nitroglycerin
alt_id: CHEBI:7595
alt_id: CHEBI:25559
def: "A nitrate ester that has formula C3H5N3O9." []
synonym: "Nitrostat" RELATED [DrugBank:]
synonym: "Nitrolingual" RELATED BRAND_NAME [DrugBank:]
synonym: "Natispray" RELATED BRAND_NAME [DrugBank:]
synonym: "Minitran" RELATED BRAND_NAME [DrugBank:]
synonym: "glycerol trinitrate" RELATED [NIST Chemistry WebBook:]
synonym: "glycerin trinitrate" RELATED [NIST Chemistry WebBook:]
synonym: "nitroglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triyl trinitrate" RELATED [IUPAC:]
synonym: "glycerol, nitric acid triester" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-propanetriyl nitrate" RELATED [NIST Chemistry WebBook:]
synonym: "trinitroglycerin" RELATED [UM-BBD:]
synonym: "1,2,3-propanetrioltrinitrate" RELATED [UM-BBD:]
synonym: "trinitroglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "Transderm Nitro" RELATED BRAND_NAME [DrugBank:]
synonym: "nitroglycerine" RELATED [NIST Chemistry WebBook:]
synonym: "NG" RELATED [NIST Chemistry WebBook:]
synonym: "Nitro-Dur" RELATED BRAND_NAME [DrugBank:]
synonym: "Nitromist" RELATED BRAND_NAME [ChEBI:]
synonym: "Rectogesic" RELATED BRAND_NAME [DrugBank:]
synonym: "Glyceryl trinitrate" RELATED [KEGG COMPOUND:]
synonym: "Nitroglycerin" EXACT [KEGG COMPOUND:]
synonym: "C3H5N3O9" RELATED FORMULA [ChEBI:]
synonym: "C3H5N3O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51080

[Term]
id: CHEBI:25560
name: nitroglycerol
is_a: CHEBI:28787

[Term]
id: CHEBI:18921
name: 1,3-dinitroglycerol
is_a: CHEBI:25560
is_a: CHEBI:23821

[Term]
id: CHEBI:23821
name: dinitroglycerol
is_a: CHEBI:25560

[Term]
id: CHEBI:18898
name: 1,2-dinitroglycerol
def: "A dinitroglycerol that has formula C3H6N2O7." []
synonym: "1,2,3-Propanetriol, 1,2-dinitrate" RELATED [NIST Chemistry WebBook:]
synonym: "Glyceryl-1,2-dinitrate" RELATED [ChemIDplus:]
synonym: "1,2-Dinitroglycerin" RELATED [ChemIDplus:]
synonym: "3-hydroxypropane-1,2-diyl dinitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N2O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFVHBTOOPNJKLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:23821

[Term]
id: CHEBI:25403
name: mononitroglycerol
is_a: CHEBI:25560

[Term]
id: CHEBI:19070
name: 1-mononitroglycerol
is_a: CHEBI:25403

[Term]
id: CHEBI:19720
name: 2-mononitroglycerol
is_a: CHEBI:25403

[Term]
id: CHEBI:25878
name: pentaerythritol nitrate
is_a: CHEBI:51080

[Term]
id: CHEBI:25877
name: pentaerythritol dinitrate
is_a: CHEBI:25878

[Term]
id: CHEBI:25879
name: pentaerythritol tetranitrate
is_a: CHEBI:25878

[Term]
id: CHEBI:25880
name: pentaerythritol trinitrate
is_a: CHEBI:25878

[Term]
id: CHEBI:60072
name: erythrityl tetranitrate
def: "Erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat." []
synonym: "tetranitrate d'eritrityle" RELATED INN [ChemIDplus:]
synonym: "tetranitrato de eritritilo" RELATED INN [ChemIDplus:]
synonym: "erythrol tetranitrate" RELATED [ChemIDplus:]
synonym: "(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate" RELATED [ChEBI:]
synonym: "eritrityli tetranitras" RELATED INN [ChemIDplus:]
synonym: "eritrityl tetranitrate" RELATED INN [KEGG DRUG:]
synonym: "(2R*,3S*)-3,4-bis(nitrooxy)butane-1,2-diyl dinitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-erythritol tetranitrate" RELATED [DrugBank:]
synonym: "erythritol tetranitrate" RELATED [ChemIDplus:]
synonym: "tetranitrin" RELATED [ChemIDplus:]
synonym: "1,2,3,4-butanetetralyl tetranitrate" RELATED [ChemIDplus:]
synonym: "tetranitrol" RELATED [ChemIDplus:]
synonym: "C4H6N4O12" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNFOERUNNSHUGP-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51080

[Term]
id: CHEBI:51082
name: nitrate salt
is_a: CHEBI:51081

[Term]
id: CHEBI:51084
name: inorganic nitrate salt
synonym: "inorganic nitrates" RELATED [ChEBI:]
synonym: "inorganic nitrate salts" RELATED [ChEBI:]
is_a: CHEBI:51082

[Term]
id: CHEBI:30333
name: cobalt trinitrate
def: "An inorganic nitrate salt that has formula CoN3O9." []
synonym: "cobalt trinitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(III) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(NO3)3]" RELATED [MolBase:]
synonym: "cobalt(3+) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CoN3O9" RELATED FORMULA [ChEBI:]
synonym: "O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGDIMKGYTAZXOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890
is_a: CHEBI:51084

[Term]
id: CHEBI:37187
name: lead nitrate
def: "A lead coordination entity that has formula N2O6Pb." []
synonym: "lead(II) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(2+) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blei(II)-nitrat" RELATED [ChEBI:]
synonym: "[Pb(NO3)2]" RELATED [MolBase:]
synonym: "plumbous nitrate" RELATED [ChemIDplus:]
synonym: "lead dinitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead nitrate" EXACT [ChemIDplus:]
synonym: "N2O6Pb" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)O[Pb]O[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLJMLMKIBZAXJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37185
is_a: CHEBI:51084

[Term]
id: CHEBI:32130
name: silver(1+) nitrate
def: "A silver salt that has formula AgNO3." []
synonym: "silver(I) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver nitrate" RELATED [ChemIDplus:]
synonym: "silver mononitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitric acid silver(I) salt" RELATED [ChemIDplus:]
synonym: "AgNO3" RELATED [IUPAC:]
synonym: "AgNO3" RELATED FORMULA [ChEBI:]
synonym: "[Ag+].[O-]N(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQGYOTSLMSWVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33968
is_a: CHEBI:51084

[Term]
id: CHEBI:51085
name: organic nitrate salt
is_a: CHEBI:51082

[Term]
id: CHEBI:25567
name: nitrous acid
def: "A nitrogen oxoacid that has formula HNO2." []
synonym: "[NO(OH)]" RELATED [IUPAC:]
synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrosyl hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "HNO2" RELATED [IUPAC:]
synonym: "HNO2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]ON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOVCWXUNBOPUCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455
relationship: is_conjugate_acid_of CHEBI:16301

[Term]
id: CHEBI:24758
name: hyponitrite
is_a: CHEBI:25567

[Term]
id: CHEBI:25549
name: nitrites
is_a: CHEBI:51143

[Term]
id: CHEBI:46649
name: nitrite esters
is_a: CHEBI:25549

[Term]
id: CHEBI:46643
name: isobutyl nitrite
def: "A nitrite ester that has formula C4H9NO2." []
synonym: "2-methylpropyl nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutylnitrit" RELATED [ChEBI:]
synonym: "IBN" RELATED [ChemIDplus:]
synonym: "nitrous acid, isobutyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "nitrous acid, 2-methylpropyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "isobutyl nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=APNSGVMLAYLYCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46649

[Term]
id: CHEBI:2691
name: isoamyl nitrite
def: "A nitrite ester having isopentyl as the alkyl group." []
synonym: "Amyl nitrite I" RELATED [DrugBank:]
synonym: "Pentyl nitrite" RELATED [DrugBank:]
synonym: "3-methylbutanol nitrite" RELATED [NIST Chemistry WebBook:]
synonym: "Nitramyl" RELATED [ChemIDplus:]
synonym: "3-methylbutyl nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopentyl nitrite" RELATED [NIST Chemistry WebBook:]
synonym: "nitrous acid, isopentyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "IPN" RELATED [DrugBank:]
synonym: "Isoamyl nitrite" EXACT [KEGG COMPOUND:]
synonym: "nitrous acid, 3-methylbutyl ester" RELATED [ChemIDplus:]
synonym: "Amilnitrite" RELATED [DrugBank:]
synonym: "3-Methylbutyl nitrite" RELATED [DrugBank:]
synonym: "Amyl nitrosum" RELATED [DrugBank:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46649

[Term]
id: CHEBI:55344
name: n-pentyl nitrite
def: "A nitrite ester having n-pentyl as the alkyl group." []
synonym: "n-Amyl nitrite" RELATED [ChemIDplus:]
synonym: "Pentyl nitrite" RELATED [ChemIDplus:]
synonym: "Amyl nitrite" RELATED [ChemIDplus:]
synonym: "Nitramyl" RELATED [ChemIDplus:]
synonym: "1-Nitropentane" RELATED [NIST Chemistry WebBook:]
synonym: "pentyl nitrite" RELATED [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46649

[Term]
id: CHEBI:29786
name: nitrosooxy group
synonym: "-ONO" RELATED [IUPAC:]
synonym: "nitrosooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:29271
name: peroxynitric acid
def: "A nitrogen oxoacid that has formula HNO4." []
synonym: "[NO2(OOH)]" RELATED [IUPAC:]
synonym: "peroxynitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "azoperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO4" RELATED [IUPAC:]
synonym: "(dioxidanido)dioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OON(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO4/c2-1(3)5-4/h4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455
relationship: is_conjugate_acid_of CHEBI:29270

[Term]
id: CHEBI:25942
name: peroxynitrous acid
def: "A nitrogen oxoacid that has formula HNO3." []
synonym: "[NO(OOH)]" RELATED [IUPAC:]
synonym: "HNO(O2)" RELATED [IUPAC:]
synonym: "dioxidanidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxynitrous acid" EXACT [IUPAC:]
synonym: "azoperoxous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxynitrous acid" EXACT [ChEBI:]
synonym: "(dioxidanido)oxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OON=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:25941
is_a: CHEBI:33455

[Term]
id: CHEBI:14428
name: hyponitrous acid
def: "A nitrogen oxoacid that has formula H2N2O2." []
synonym: "hyponitrous acid" EXACT [UniProt:]
synonym: "Hyponitrous acid" EXACT [KEGG COMPOUND:]
synonym: "dihydroxido-1kappaO,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dihydrido-2,3-diazy-1,4-dioxy-[4]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2O2" RELATED [IUPAC:]
synonym: "[HON=NOH]" RELATED [IUPAC:]
synonym: "diazenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455
relationship: is_conjugate_acid_of CHEBI:50115

[Term]
id: CHEBI:37766
name: azinic acid
def: "A nitrogen oxoacid that has formula H3NO2." []
synonym: "NH2(O)(OH)" RELATED [IUPAC:]
synonym: "hydroxyazane oxide" RELATED [ChEBI:]
synonym: "azinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3NO2/c2-1-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIGBIRJTZOHFID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455

[Term]
id: CHEBI:29771
name: azinoyl group
synonym: "oxo-lambda(5)-azanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH2(O)" RELATED [IUPAC:]
synonym: "azinoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37769
name: azonic acid
def: "A nitrogen oxoacid that has formula H3NO3." []
synonym: "dihydroxyazane oxide" RELATED [ChEBI:]
synonym: "NH(O)(OH)2" RELATED [IUPAC:]
synonym: "azonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](O)(O)[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3NO3/c2-1(3)4/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUCMUCKPKZWJHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33455

[Term]
id: CHEBI:37768
name: azonoyl group
is_a: CHEBI:24433

[Term]
id: CHEBI:33457
name: phosphorus oxoacid
def: "A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons." []
synonym: "Oxosaeure des Phosphors" RELATED [ChEBI:]
synonym: "oxoacids of phosphorus" RELATED [ChEBI:]
synonym: "phosphorus oxoacids" RELATED [ChEBI:]
synonym: "phosphorus oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:36360

[Term]
id: CHEBI:29031
name: phosphinic acid
alt_id: CHEBI:8138
alt_id: CHEBI:26042
def: "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids." []
synonym: "dihydridohydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2O(OH)]" RELATED [IUPAC:]
synonym: "hydrophosphorous acid" RELATED [ChEBI:]
synonym: "H3PO2" RELATED [ChEBI:]
synonym: "H2PO(OH)" RELATED [IUPAC:]
synonym: "dihydridodioxophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPH2O2" RELATED [IUPAC:]
synonym: "HPA" RELATED [ChEBI:]
synonym: "hydrogen dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2(OH)O]" RELATED [MolBase:]
synonym: "Phosphinic acid" EXACT [KEGG COMPOUND:]
synonym: "Hypophosphorous acid" RELATED [KEGG COMPOUND:]
synonym: "H3O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OP([H])([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:29198
is_a: CHEBI:26044

[Term]
id: CHEBI:24759
name: hypophosphite
is_a: CHEBI:29031

[Term]
id: CHEBI:29260
name: phosphinous acid
def: "A phosphorus oxoacid that has formula H3OP." []
synonym: "phosphinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2(OH)]" RELATED [IUPAC:]
synonym: "dihydridohydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPH2O" RELATED [IUPAC:]
synonym: "H3OP" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3OP/c1-2/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYIOLWQRQXDECZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:44976
name: phosphonic acid
alt_id: CHEBI:26067
def: "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids." []
synonym: "H3PO3" RELATED [ChEBI:]
synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPO(OH)2" RELATED [IUPAC:]
synonym: "phosphonic acid" EXACT [ChEBI:]
synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonsaeure" RELATED [ChEBI:]
synonym: "H2PHO3" RELATED [IUPAC:]
synonym: "Phosphonic acid" EXACT [KEGG COMPOUND:]
synonym: "(HO)2HPO" RELATED [NIST Chemistry WebBook:]
synonym: "[PHO(OH)2]" RELATED [IUPAC:]
synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OP([H])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33462

[Term]
id: CHEBI:42198
name: 1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl\}thymine
is_a: CHEBI:19255

[Term]
id: CHEBI:40875
name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
is_a: CHEBI:38922

[Term]
id: CHEBI:44755
name: ((2S,3aS,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid
is_a: CHEBI:38670
is_a: CHEBI:48395

[Term]
id: CHEBI:40193
name: 1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino\}-D-ribitol
is_a: CHEBI:22532

[Term]
id: CHEBI:43332
name: 1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino\}-D-ribitol
is_a: CHEBI:22532

[Term]
id: CHEBI:42248
name: (\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy\}methyl)phosphonic acid
def: "A phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry." []
synonym: "({[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N2O6P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)CO[C@@H]1CCC[C@H]1n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKXMDNJBVSYDQL-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26044

[Term]
id: CHEBI:44768
name: [\{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl\}(difluoro)methyl]phosphonic acid
is_a: CHEBI:37947
is_a: CHEBI:48912
is_a: CHEBI:37143

[Term]
id: CHEBI:45164
name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)phosphonic acid
is_a: CHEBI:38418

[Term]
id: CHEBI:45129
name: methylphosphonic acid
alt_id: CHEBI:45125
alt_id: CHEBI:25332
def: "A phosphonic acid that has formula CH5O3P." []
synonym: "methyl phosphonic acid" RELATED [ChemIDplus:]
synonym: "methylphosphonate" RELATED [ChemIDplus:]
synonym: "methylphosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanephosphonic acid" RELATED [NIST Chemistry WebBook:]
synonym: "CH5O3P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YACKEPLHDIMKIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:28812
name: (aminomethyl)phosphonic acid
alt_id: CHEBI:22515
alt_id: CHEBI:2358
def: "A phosphonic acid that has formula CH6NO3P." []
synonym: "(aminomethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMPA" RELATED [KEGG COMPOUND:]
synonym: "1-Aminomethylphosphonic acid" RELATED [KEGG COMPOUND:]
synonym: "CH6NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGRVRXRGTBOSHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:15573
name: (2-aminoethyl)phosphonic acid
alt_id: CHEBI:10849
alt_id: CHEBI:172
alt_id: CHEBI:19469
def: "A phosphonic acid that has formula C2H8NO3P." []
synonym: "(2-aminoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-Aminoethyl)phosphonate" RELATED [KEGG COMPOUND:]
synonym: "2-Aminoethylphosphonate" RELATED [KEGG COMPOUND:]
synonym: "Ciliatine" RELATED [KEGG COMPOUND:]
synonym: "2-aminoethylphosphonate" RELATED [ChEBI:]
synonym: "C2H8NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:48108
name: phosphono group
alt_id: CHEBI:30930
alt_id: CHEBI:44974
synonym: "dihydroxyphosphoryl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-P(O)(OH)2" RELATED [IUPAC:]
synonym: "dihydroxyoxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphono" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:631
name: 1-hydroxy-2-aminoethylphosphonic acid
def: "A phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus." []
synonym: "(2-amino-1-hydroxyethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8NO4P" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTTXIBKRJFIBBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:30987
name: 1-aminocyclopropylphosphonic acid
def: "A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group." []
synonym: "1-aminocyclopropylphosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO3P" RELATED FORMULA [ChEBI:]
synonym: "NC1(CC1)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:44158
is_a: CHEBI:26069

[Term]
id: CHEBI:1159
name: 2-hydroxyethylphosphonic acid
def: "A phosphonic acid consisting of ethanol with the phospho group at the 2-position." []
synonym: "2-hydroxyethanephosphonic acid" RELATED [ChemIDplus:]
synonym: "2-Hydroxyethylphosphonate" RELATED [KEGG COMPOUND:]
synonym: "(2-hydroxyethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7O4P" RELATED FORMULA [ChEBI:]
synonym: "OCCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEHJHHHUIGULEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
relationship: is_conjugate_acid_of CHEBI:60991

[Term]
id: CHEBI:1171
name: 2-hydroxypropylphosphonic acid
def: "A phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position." []
synonym: "(2-hydroxypropyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-Hydroxypropyl)phosphonsaeure" RELATED [ChEBI:]
synonym: "C3H9O4P" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVCONUOLQASEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
is_a: CHEBI:35681

[Term]
id: CHEBI:45410
name: (S)-2-hydroxypropylphosphonic acid
alt_id: CHEBI:62253
def: "2-Hydroxypropylphosphonic acid with S configuration at the chiral centre." []
synonym: "(S)-2-HYDROXYPROPYLPHOSPHONIC ACID" EXACT [PDBeChem:]
synonym: "[(2S)-2-hydroxypropyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9O4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVCONUOLQASEW-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:62246
is_a: CHEBI:1171

[Term]
id: CHEBI:4075
name: L-(1-aminoethyl)phosphonic acid
def: "An optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus." []
synonym: "(R)-(1-aminoethyl)phosphonic acid" RELATED [ChEBI:]
synonym: "[(1R)-1-aminoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-aminoethylphosphonic acid" RELATED [ChEBI:]
synonym: "(R)-(1-Aminoethyl)phosphonsaeure" RELATED [ChEBI:]
synonym: "(R)-(-)-(1-aminoethyl)phosphonic acid" RELATED [ChEBI:]
synonym: "C2H8NO3P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIQSKEDQPSEGAU-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:4907
name: etidronic acid
def: "A phosphonic acid consisting of (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position." []
synonym: "ethane-1-hydroxy-1,1-bisphosphonic acid" RELATED [ChEBI:]
synonym: "1-Hydroxyethane-1,1-diphosphonic acid" RELATED [ChemIDplus:]
synonym: "Oxyethylidenediphosphonic acid" RELATED [DrugBank:]
synonym: "Acetodiphosphonic acid" RELATED [DrugBank:]
synonym: "acidum etidronicum" RELATED INN [DrugBank:]
synonym: "Ethane-1-hydroxy-1,1-diphosphonic acid" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethane-1,1-diphosphonate" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethylidene-1,1-diphosphonic acid" RELATED [KEGG COMPOUND:]
synonym: "Etidronsaeure" RELATED [DrugBank:]
synonym: "1-Hydroxyethylidene-1,1-bisphosphonate" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethane-1,1-bisphosphonic acid" RELATED [ChemIDplus:]
synonym: "etidronic acid" RELATED INN [KEGG DRUG:]
synonym: "(1-Hydroxyethylidene)diphosphonic acid" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethanediphosphonic acid" RELATED [ChemIDplus:]
synonym: "HEDP" RELATED [DrugBank:]
synonym: "acide etidronique" RELATED INN [DrugBank:]
synonym: "1,1,1-Ethanetriol diphosphonate" RELATED [ChemIDplus:]
synonym: "(Hydroxyethylidene)diphosphonic acid" RELATED [ChemIDplus:]
synonym: "(1-Hydroxyethylidene)bis(phosphonic acid)" RELATED [ChemIDplus:]
synonym: "Hydroxyethanediphosphonic acid" RELATED [DrugBank:]
synonym: "acido etidronico" RELATED INN [DrugBank:]
synonym: "1-Hydroxy-1,1-diphosphonoethane" RELATED [ChemIDplus:]
synonym: "EHDP" RELATED [DrugBank:]
synonym: "(1-Hydroxyethylene)diphosphonic acid" RELATED [ChemIDplus:]
synonym: "Ethane-1-hydroxy-1,1-diphosphonate" RELATED [ChemIDplus:]
synonym: "(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1-Hydroxyethylidene)bisphosphonic acid" RELATED [ChemIDplus:]
synonym: "1-Hydroxyethylidene-1,1-diphosphonic acid" RELATED [ChemIDplus:]
synonym: "C2H8O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:5810
name: hydroxymethylphosphonic acid
def: "A phosphonic acid having a hydroxymethyl group attached to the phosphorus." []
synonym: "(hydroxymethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "P-(hydroxymethyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "(Hydroxymethyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "Methanehydroxyphosphonic acid" RELATED [ChemIDplus:]
synonym: "Hydroxymethanephosphonic acid" RELATED [ChemIDplus:]
synonym: "CH5O4P" RELATED FORMULA [ChEBI:]
synonym: "OCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTTBQSNGUYHPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:7265
name: 2-dimethylaminoethylphosphonic acid
def: "A phosphonic acid having a 2-dimethylaminoethyl group attached to the phosphorus." []
synonym: "[2-(dimethylamino)ethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-(Dimethylamino)ethyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:]
synonym: "C4H12NO3P" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVUUJUCAEDDQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:7328
name: 2-methylaminoethylphosphonic acid
def: "A phosphonic acid having a 2-methylaminoethyl group attached to the phosphorus." []
synonym: "[2-(methylamino)ethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-2-aminoethylphosphonic acid" RELATED [ChEBI:]
synonym: "N-monomethyl-2-aminoethylphosphonic acid" RELATED [ChEBI:]
synonym: "C3H10NO3P" RELATED FORMULA [ChEBI:]
synonym: "CNCCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMMKKNKMHUQJAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:28915
name: fosfomycin
alt_id: CHEBI:8159
alt_id: CHEBI:42503
alt_id: CHEBI:24100
def: "A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus." []
synonym: "FCM" RELATED [KEGG DRUG:]
synonym: "fosfomycin" RELATED INN [KEGG DRUG:]
synonym: "fosfomicina" RELATED INN [ChemIDplus:]
synonym: "Phosphomycin" RELATED [ChemIDplus:]
synonym: "1R-cis-(1,2-epoxypropyl)phosphonic acid" RELATED [ChEBI:]
synonym: "cis-(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc:]
synonym: "L-cis-1,2-epoxypropylphosphonic acid" RELATED [MetaCyc:]
synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R-cis)-(3-Methyloxiranyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "fosfomycinum" RELATED INN [ChemIDplus:]
synonym: "(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid" RELATED [ChemIDplus:]
synonym: "phosphonemycin" RELATED [MetaCyc:]
synonym: "fosfomycine" RELATED INN [ChemIDplus:]
synonym: "(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc:]
synonym: "Phosphonomycin" RELATED [KEGG COMPOUND:]
synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" RELATED [PDBeChem:]
synonym: "FOSFOMYCIN" EXACT [PDBeChem:]
synonym: "C3H7O4P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H]1P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:26069
relationship: is_conjugate_acid_of CHEBI:62247

[Term]
id: CHEBI:2567
name: alendronic acid
synonym: "acidum alendronicum" RELATED INN [ChemIDplus:]
synonym: "Alendronate" RELATED [KEGG COMPOUND:]
synonym: "alendronic acid" RELATED INN [ChemIDplus:]
synonym: "Alendronic acid" EXACT [KEGG COMPOUND:]
synonym: "acido alendronico" RELATED INN [ChemIDplus:]
synonym: "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide alendronique" RELATED INN [ChemIDplus:]
synonym: "(4-Amino-1-hydroxybutylidene)bisphosphonic acid" RELATED [KEGG COMPOUND:]
synonym: "NCCCC(O)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
relationship: is_conjugate_acid_of CHEBI:50647

[Term]
id: CHEBI:299045
name: methyl phosphonate
is_a: CHEBI:26069

[Term]
id: CHEBI:29888
name: diphosphoric acid
alt_id: CHEBI:8683
alt_id: CHEBI:45067
def: "An acyclic phosphorus acid anhydride that has formula H4O7P2." []
synonym: "acide diphosphorique" RELATED [ChEBI:]
synonym: "Diphosphorsaeure" RELATED [ChEBI:]
synonym: "Pyrophosphorsaeure" RELATED [ChEBI:]
synonym: "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4P2O7" RELATED [IUPAC:]
synonym: "[(HO)2P(O)OP(O)(OH)2]" RELATED [IUPAC:]
synonym: "Pyrophosphoric acid" RELATED [KEGG COMPOUND:]
synonym: "PYROPHOSPHATE" RELATED [PDBeChem:]
synonym: "H4O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33017
is_a: CHEBI:37786

[Term]
id: CHEBI:29263
name: hypodiphosphoric acid
def: "A phosphorus oxoacid that has formula H4O6P2." []
synonym: "hypophosphoric acid" RELATED [IUPAC:]
synonym: "H4P2O6" RELATED [IUPAC:]
synonym: "[(HO)2P(O)P(O)(OH)2]" RELATED [IUPAC:]
synonym: "bis[dihydroxidooxidophosphorus](P--P)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Unterdiphosphorsaeure" RELATED [ChEBI:]
synonym: "hypodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O6P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVZISJTYELEYPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:39949
name: triphosphoric acid
alt_id: CHEBI:29203
alt_id: CHEBI:39942
def: "An acyclic phosphorus acid anhydride that has formula H5O10P3." []
synonym: "tripolyphosphoric acid" RELATED [ChEBI:]
synonym: "acide triphosphorique" RELATED [ChEBI:]
synonym: "Triphosphorsaeure" RELATED [ChEBI:]
synonym: "catena-triphosphoric acid" RELATED [IUPAC:]
synonym: "H5P3O10" RELATED [IUPAC:]
synonym: "mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentahydroxido-1kappa(2)O,2kappaO,3kappa(2)O-di-mu-oxido-trioxido-1kappaO,2kappaO,3kappaO-triphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,7-dihydrido-2,4,6-trihydroxido-2,4,6-trioxido-1,3,5,7-tetraoxy-2,4,6-triphosphy-[7]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphosphoric acid" EXACT [PDBeChem:]
synonym: "TRIPHOSPHATE" RELATED [PDBeChem:]
synonym: "H5O10P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48313
is_a: CHEBI:33457
is_a: CHEBI:37786

[Term]
id: CHEBI:32959
name: triphosphate group
synonym: "-O-PO(OH)-O-PO(OH)-O-PO(OH)2" RELATED [ChEBI:]
synonym: "H4O10P3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29205
name: diphosphonic acid
def: "An acyclic phosphorus acid anhydride that has formula H4O5P2." []
synonym: "H2P2H2O5" RELATED [IUPAC:]
synonym: "pyrophosphonic acid" RELATED [ChemIDplus:]
synonym: "mu-oxido-bis(hydridohydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)P(H)(O)OP(H)(O)(OH)]" RELATED [IUPAC:]
synonym: "H4O5P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)(=O)OP([H])(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33463
is_a: CHEBI:37786

[Term]
id: CHEBI:16517
name: cyclotriphosphoric acid
alt_id: CHEBI:15260
alt_id: CHEBI:9726
alt_id: CHEBI:29204
def: "The cyclic anhydride of triphosphoric acid." []
synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimetaphosphate" RELATED [KEGG COMPOUND:]
synonym: "trimetaphosphoric acid" RELATED [ChemIDplus:]
synonym: "2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3P3O9" RELATED [IUPAC:]
synonym: "cyclo-triphosphoric acid" RELATED [IUPAC:]
synonym: "tri-mu-oxido-tris(hydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O9P3" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)OP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZSFNUJOCKMOGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457
is_a: CHEBI:33596
is_a: CHEBI:37798
relationship: is_conjugate_acid_of CHEBI:57801

[Term]
id: CHEBI:36361
name: phosphorous acid
alt_id: CHEBI:26081
alt_id: CHEBI:29196
def: "A phosphorus oxoacid that has formula H3O3P." []
synonym: "phosphorous acid" EXACT [IUPAC:]
synonym: "trihydrogen trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(OH)3" RELATED [IUPAC:]
synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(OH)3]" RELATED [IUPAC:]
synonym: "H3PO3" RELATED [IUPAC:]
synonym: "phosphorige Saeure" RELATED [ChEBI:]
synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3PO3" RELATED [NIST Chemistry WebBook:]
synonym: "H3O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3P/c1-4(2)3/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJMIONKXNSYLSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29258
is_a: CHEBI:33457

[Term]
id: CHEBI:36363
name: hydroxyphosphanone
def: "A phosphorus oxoacid that has formula HO2P." []
synonym: "hydroxyphosphanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(O)OH]" RELATED [IUPAC:]
synonym: "HOPO" RELATED [ChEBI:]
synonym: "hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2P" RELATED FORMULA [ChEBI:]
synonym: "OP=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO2P/c1-3-2/h(H,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:44951

[Term]
id: CHEBI:29931
name: dihydroxidodioxidophosphorus(.)
def: "A phosphorus oxoacid that has formula H2O4P." []
synonym: "dihydroxidodioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO2(OH)2](.)" RELATED [ChEBI:]
synonym: "(HO)2PO2(.)" RELATED [IUPAC:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:29284
name: peroxydiphosphoric acid
def: "A phosphorus oxoacid that has formula H4O8P2." []
synonym: "peroxydiphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)2P(O)OOP(O)(OH)2]" RELATED [IUPAC:]
synonym: "mu-peroxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4P2O8" RELATED [IUPAC:]
synonym: "H4O8P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUGJFLYPGQISPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:29282
name: peroxyphosphoric acid
def: "A phosphorus oxoacid that has formula H3O5P." []
synonym: "peroxyphosphoric acid" EXACT [IUPAC:]
synonym: "(dioxidanido)dihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoroperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO(OH)2(OOH)]" RELATED [IUPAC:]
synonym: "H3PO5" RELATED [IUPAC:]
synonym: "H3O5P" RELATED FORMULA [ChEBI:]
synonym: "OOP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPNNOLHYOHFJKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:29261
name: phosphonous acid
def: "A phosphorus oxoacid that has formula H3O2P." []
synonym: "[PH(OH)2]" RELATED [IUPAC:]
synonym: "hydridodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2PHO2" RELATED [IUPAC:]
synonym: "H3O2P" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O2P/c1-3-2/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRBCRPZXSCBRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:46612
name: phosphorothioic acid
synonym: "H3PO3S" RELATED [ChEBI:]
synonym: "phosphorothioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophosphoric acid" RELATED [IUPAC:]
synonym: "H3O3PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:46611
name: phosphorothioic O,O,O-acid
def: "A phosphorothioic acid that has formula H3O3PS." []
synonym: "trihydroxidosulfidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(S)(OH)3" RELATED [IUPAC:]
synonym: "phosphorothioic O,O,O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophosphoric  O,O,O-acid" RELATED [IUPAC:]
synonym: "H3O3PS" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYYWUUFWQRZTIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46612

[Term]
id: CHEBI:32412
name: phosphorothioyl group
synonym: "thiophosphoryl" RELATED [IUPAC:]
synonym: "phosphorothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">P(S)-" RELATED [IUPAC:]
synonym: "PS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:46613
name: phosphorothioic O,O,S-acid
def: "A phosphorothioic acid that has formula H3O3PS." []
synonym: "phosphorothioic acid" RELATED [ChemIDplus:]
synonym: "phosphorothionic acid" RELATED [ChemIDplus:]
synonym: "thiophosphoric acid" RELATED [ChemIDplus:]
synonym: "P(O)(OH)2(SH)" RELATED [IUPAC:]
synonym: "dihydroxidooxidosulfanidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "monothiophosphoric acid" RELATED [ChemIDplus:]
synonym: "phosphorothioic O,O,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophosphoric  O,O,S-acid" RELATED [IUPAC:]
synonym: "H3O3PS" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYYWUUFWQRZTIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46612

[Term]
id: CHEBI:39873
name: imidodiphosphoric acid
is_a: CHEBI:33457

[Term]
id: CHEBI:50151
name: phosphonothioic O,O-acid
def: "A phosphorus oxoacid that has formula H3O2PS." []
synonym: "hydrido(dihydroxido)(sulfanediido)phosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O2PS" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUWGSUOSJRCEIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:32413
name: phosphonothioyl group
synonym: "hydro(thiophosphoryl)" RELATED [IUPAC:]
synonym: ">PH(S)" RELATED [IUPAC:]
synonym: "phosphonothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:50426
name: disulfanediylbis(phosphonic acid)
def: "An inorganic disulfide that has formula H4O6P2S2." []
synonym: "disulfanediylbis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O6P2S2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)SSP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKBSYAOOLDJWIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50425
is_a: CHEBI:33457

[Term]
id: CHEBI:52641
name: polyphosphoric acid
def: "A polymerized phosphorus oxoacid of general formula HO[PO2OH]nH formed by condensation of orthophosphoric acid molecules and containing a backbone chain consisting of alternating P and O atoms covalently bonded together." []
synonym: "poly(phosphoric acid)" RELATED [ChEBI:]
synonym: "Polyphosphoric acids" RELATED [ChemIDplus:]
synonym: "Condensed phosphoric acid" RELATED [ChemIDplus:]
synonym: "Phospholeum" RELATED [ChemIDplus:]
synonym: "Superphosphoric acid" RELATED [ChemIDplus:]
synonym: "H2O(HO3P)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37786
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:16838

[Term]
id: CHEBI:59698
name: phosphoric acids
def: "Compounds containing one or more phosphoric acid units." []
is_a: CHEBI:33457

[Term]
id: CHEBI:26078
name: phosphoric acid
synonym: "[PO(OH)3]" RELATED [IUPAC:]
synonym: "phosphoric acid" EXACT [IUPAC:]
synonym: "Phosphorsaeure" RELATED [ChEBI:]
synonym: "H3PO4" RELATED [IUPAC:]
synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "orthophosphoric acid" RELATED [NIST Chemistry WebBook:]
synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H]OP(=O)(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:39745
is_a: CHEBI:59698

[Term]
id: CHEBI:32958
name: phosphate group
synonym: "(HO)2P(O)-O-" RELATED [IUPAC:]
synonym: "phosphonooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-O-P(O)(OH)2" RELATED [IUPAC:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:52915
name: phosphatediyl group
def: "A phosphate group with two free valences at oxygen atoms." []
synonym: "HO4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32958

[Term]
id: CHEBI:17102
name: phosphoramide
alt_id: CHEBI:14827
alt_id: CHEBI:8162
alt_id: CHEBI:26076
def: "A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2)." []
synonym: "phosphamides" RELATED [ChEBI:]
synonym: "phosphamide" RELATED [ChEBI:]
synonym: "phosphoramides" RELATED [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:24565
name: hexamethylphosphoramide
def: "A phosphoramide that has formula C6H18N3OP." []
synonym: "HMPTA" RELATED [ChemIDplus:]
synonym: "phosphoric acid hexamethyltriamide" RELATED [NIST Chemistry WebBook:]
synonym: "HMPA" RELATED [ChemIDplus:]
synonym: "hexamethylorthophosphoric triamide" RELATED [NIST Chemistry WebBook:]
synonym: "phosphoric hexamethyltriamide" RELATED [NIST Chemistry WebBook:]
synonym: "phosphoric tris(dimethylamide)" RELATED [NIST Chemistry WebBook:]
synonym: "hexamethylphosphoric triamide" RELATED [ChemIDplus:]
synonym: "Hexamethylphosphorsaeuretriamid" RELATED [ChEBI:]
synonym: "Hexamethylphosphoramid" RELATED [ChEBI:]
synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMPT" RELATED [ChemIDplus:]
synonym: "hexamethylphosphoramide" EXACT [ChEBI:]
synonym: "hexamethylphosphoric acid triamide" RELATED [ChemIDplus:]
synonym: "HEMPA" RELATED [NIST Chemistry WebBook:]
synonym: "C6H18N3OP" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CN(C)P(=O)(N(C)C)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNOIPBMMFNIUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17102

[Term]
id: CHEBI:35467
name: phosphorodiamide
is_a: CHEBI:17102

[Term]
id: CHEBI:4027
name: cyclophosphamide
def: "A cyclic phosphorodiamide-based nitrogen mustard." []
synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide" RELATED [IUPAC:]
synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-Cyclophosphamide" RELATED [ChemIDplus:]
synonym: "(RS)-Cyclophosphamide" RELATED [ChemIDplus:]
synonym: "Cyclophosphamide anhydrous" RELATED [KEGG COMPOUND:]
synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" RELATED [ChemIDplus:]
synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35467
is_a: CHEBI:37598
is_a: CHEBI:36683

[Term]
id: CHEBI:8163
name: phosphoramide mustard
def: "A phosphorodiamide that has formula C4H11Cl2N2O2P." []
synonym: "N,N-bis(2-chloroethyl)phosphorodiamidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorodiamidic mustard" RELATED [ChemIDplus:]
synonym: "Friedman acid" RELATED [ChemIDplus:]
synonym: "phosphamide mustard" RELATED [ChemIDplus:]
synonym: "Phosphoramide mustard" EXACT [KEGG COMPOUND:]
synonym: "C4H11Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NP(O)(=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJXQSIKBGKVNRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598
is_a: CHEBI:35467

[Term]
id: CHEBI:196991
name: 4-hydroperoxycyclophosphamide
def: "The active metabolite of the nitrogen mustard cyclophosphamide with potent antineoplastic and immunosuppressive properties." []
synonym: "Perfosfamide (unspecified)" RELATED [ChemIDplus:]
synonym: "2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-OOH Cyclophosphamide" RELATED [ChemIDplus:]
synonym: "2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine" RELATED [ChemIDplus:]
synonym: "2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide" RELATED [ChemIDplus:]
synonym: "4-Hydroperoxycyclofosfamide" RELATED [ChemIDplus:]
synonym: "C7H15Cl2N2O4P" RELATED FORMULA [ChEBI:]
synonym: "OOC1CCOP(=O)(N1)N(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPAWVRUHMJVRHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35467
is_a: CHEBI:37598
is_a: CHEBI:35924
is_a: CHEBI:36683

[Term]
id: CHEBI:36920
name: antimony oxoacid
synonym: "oxoacids of antimony" RELATED [ChEBI:]
synonym: "antimony oxoacids" RELATED [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:50007

[Term]
id: CHEBI:30294
name: antimonic acid
def: "An antimony oxoacid that has formula H3O4Sb." []
synonym: "trihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3SbO4" RELATED [IUPAC:]
synonym: "[SbO(OH)3]" RELATED [IUPAC:]
synonym: "stiboric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb](=O)(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQTIRDJOWSATJB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920
relationship: is_conjugate_acid_of CHEBI:36923

[Term]
id: CHEBI:48439
name: stiboryl group
synonym: "antimonyl" RELATED [IUPAC:]
synonym: "stiboryl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidostiboranetriyl" RELATED [IUPAC:]
synonym: "OSb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:49870
name: antimonous acid
alt_id: CHEBI:30296
alt_id: CHEBI:49869
def: "An antimony oxoacid that has formula H3O3Sb." []
synonym: "stiborous acid" RELATED [IUPAC:]
synonym: "trihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3SbO3" RELATED [IUPAC:]
synonym: "[Sb(OH)3]" RELATED [IUPAC:]
synonym: "TRIHYDROXYANTIMONITE(III)" RELATED [ChemIDplus:]
synonym: "antimonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb](O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZOADBKOANDULT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:30299
name: stibonous acid
def: "An antimony oxoacid that has formula H3O2Sb." []
synonym: "H2SbHO2" RELATED [IUPAC:]
synonym: "[SbH(OH)2]" RELATED [IUPAC:]
synonym: "stibonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridodihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O2Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBTHKWWCCRSFOA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:30298
name: stibonic acid
def: "An antimony oxoacid that has formula H3O3Sb." []
synonym: "hydridodihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "stibonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbHO(OH)2]" RELATED [IUPAC:]
synonym: "H2SbHO3" RELATED [IUPAC:]
synonym: "H3O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXJFXEYOZNYMMJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:30300
name: stibinic acid
def: "An antimony oxoacid that has formula H3O2Sb." []
synonym: "[SbH2O(OH)]" RELATED [IUPAC:]
synonym: "stibinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSbH2O2" RELATED [IUPAC:]
synonym: "dihydridohydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O2Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWZAMPYHMUSARJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:30301
name: stibinous acid
def: "An antimony oxoacid that has formula H3OSb." []
synonym: "stibinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbH2(OH)]" RELATED [IUPAC:]
synonym: "dihydridohydroxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SbOH" RELATED [NIST Chemistry WebBook:]
synonym: "HSbH2O" RELATED [IUPAC:]
synonym: "H3OSb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXLZJIZKWZNCAE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:33425
name: halogen oxoacid
synonym: "halogen oxoacid" EXACT [ChEBI:]
synonym: "halogen oxoacids" RELATED [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:24471

[Term]
id: CHEBI:33426
name: chlorine oxoacid
synonym: "chlorine oxoacid" EXACT [ChEBI:]
synonym: "chlorine oxoacids" RELATED [ChEBI:]
is_a: CHEBI:33425
is_a: CHEBI:23117
relationship: is_conjugate_acid_of CHEBI:33437

[Term]
id: CHEBI:17322
name: chloric acid
alt_id: CHEBI:23113
alt_id: CHEBI:3607
def: "A chlorine oxoacid that has formula ClHO3." []
synonym: "HClO3" RELATED [IUPAC:]
synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO2(OH)]" RELATED [IUPAC:]
synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorsaeure" RELATED [ChEBI:]
synonym: "Chloric acid" EXACT [KEGG COMPOUND:]
synonym: "ClHO3" RELATED FORMULA [ChEBI:]
synonym: "HClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OCl(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:49709

[Term]
id: CHEBI:29883
name: chloryl group
synonym: "chloryl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxo-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-ClO2" RELATED [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29885
name: dioxo-lambda(5)-chloranyloxy group
synonym: "dioxo-lambda(5)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OClO2" RELATED [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:23109
name: chlorates
is_a: CHEBI:17322

[Term]
id: CHEBI:29219
name: chlorous acid
alt_id: CHEBI:3618
alt_id: CHEBI:23163
def: "A chlorine oxoacid that has formula ClHO2." []
synonym: "hydroxidooxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO(OH)]" RELATED [IUPAC:]
synonym: "HClO2" RELATED [IUPAC:]
synonym: "HOClO" RELATED [NIST Chemistry WebBook:]
synonym: "chlorige Saeure" RELATED [ChEBI:]
synonym: "chlorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClHO2" RELATED FORMULA [ChEBI:]
synonym: "HClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OCl=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:17441

[Term]
id: CHEBI:29878
name: chlorosyl group
synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-ClO" RELATED [IUPAC:]
synonym: "OCl-" RELATED [IUPAC:]
synonym: "oxo-lambda(3)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29884
name: oxo-lambda(3)-chloranyloxy group
synonym: "-OClO" RELATED [IUPAC:]
synonym: "oxo-lambda(3)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:23118
name: chlorites
is_a: CHEBI:29219

[Term]
id: CHEBI:24757
name: hypochlorous acid
def: "A weak, unstable acid with formula HOCl, which is the active form of chlorine in water." []
synonym: "Chlor(I)-saeure" RELATED [ChEBI:]
synonym: "HOCl" RELATED [IUPAC:]
synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypochlorous acid" EXACT [UniProt:]
synonym: "HClO" RELATED [IUPAC:]
synonym: "[ClOH]" RELATED [IUPAC:]
synonym: "chloranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypochloric acid" RELATED [ChEBI:]
synonym: "hypochlorige Saeure" RELATED [ChEBI:]
synonym: "ClHO" RELATED FORMULA [ChEBI:]
synonym: "OCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO/c1-2/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWPPOHNGKGFGJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26523
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:29222

[Term]
id: CHEBI:29879
name: chlorooxy group
synonym: "chlorooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OCl" RELATED [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29221
name: perchloric acid
def: "A chlorine oxoacid that has formula ClHO4." []
synonym: "Perchlorsaeure" RELATED [ChEBI:]
synonym: "HClO4" RELATED [IUPAC:]
synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO3(OH)]" RELATED [IUPAC:]
synonym: "Ueberchlorsaeure" RELATED [ChEBI:]
synonym: "ClHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OCl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:49706

[Term]
id: CHEBI:29877
name: perchloryl group
synonym: "perchloryl" RELATED [IUPAC:]
synonym: "-ClO3" RELATED [IUPAC:]
synonym: "trioxo-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29895
name: trioxo-lambda(7)-chloranyloxy group
synonym: "-OClO3" RELATED [ChEBI:]
synonym: "trioxo-lambda(7)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33427
name: bromine oxoacid
synonym: "bromine oxoacids" RELATED [ChEBI:]
synonym: "bromine oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33425
is_a: CHEBI:22928

[Term]
id: CHEBI:29249
name: hypobromous acid
def: "A bromine oxoacid that has formula BrHO." []
synonym: "HOBr" RELATED [IUPAC:]
synonym: "hydroxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypobromous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HBrO" RELATED [IUPAC:]
synonym: "[BrOH]" RELATED [IUPAC:]
synonym: "bromanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypobromige Saeure" RELATED [ChEBI:]
synonym: "BrHO" RELATED FORMULA [ChEBI:]
synonym: "OBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO/c1-2/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUILPNURFADTPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33427
relationship: is_conjugate_acid_of CHEBI:29250

[Term]
id: CHEBI:29872
name: bromooxy group
synonym: "-OBr" RELATED [IUPAC:]
synonym: "bromooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29247
name: bromous acid
def: "A bromine oxoacid that has formula BrHO2." []
synonym: "bromous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BrO(OH)]" RELATED [IUPAC:]
synonym: "HBrO2" RELATED [IUPAC:]
synonym: "hydroxidooxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]OBr=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKSMCEUSSQTGBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33427
relationship: is_conjugate_acid_of CHEBI:29248

[Term]
id: CHEBI:29871
name: bromosyl group
synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BrO" RELATED [IUPAC:]
synonym: "OBr-" RELATED [IUPAC:]
synonym: "oxo-lambda(3)-bromanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29882
name: oxo-lambda(3)-bromanyloxy group
synonym: "oxo-lambda(3)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OBrO" RELATED [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:49382
name: bromic acid
alt_id: CHEBI:22924
alt_id: CHEBI:49377
def: "A bromine oxoacid that has formula BrHO3." []
synonym: "hydroxidodioxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BrO2(OH)]" RELATED [IUPAC:]
synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromsaeure" RELATED [ChEBI:]
synonym: "HBrO3" RELATED [IUPAC:]
synonym: "BROMIC ACID" EXACT [PDBeChem:]
synonym: "BrHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OBr(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDBWCPKPHAZSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33427
relationship: is_conjugate_acid_of CHEBI:29223

[Term]
id: CHEBI:29892
name: dioxo-lambda(5)-bromanyloxy group
synonym: "dioxo-lambda(5)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OBrO2" RELATED [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29881
name: bromyl group
synonym: "dioxo-lambda(5)-bromanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BrO2" RELATED [IUPAC:]
synonym: "bromyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29245
name: perbromic acid
def: "A bromine oxoacid that has formula BrHO4." []
synonym: "hydroxidotrioxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "perbromic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HBrO4" RELATED [IUPAC:]
synonym: "[BrO3(OH)]" RELATED [IUPAC:]
synonym: "BrHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Br](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLYCMZGLHLKPPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33427
relationship: is_conjugate_acid_of CHEBI:29246

[Term]
id: CHEBI:29891
name: perbromyl group
synonym: "trioxo-lambda(7)-bromanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "perbromyl" RELATED [IUPAC:]
synonym: "-BrO3" RELATED [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29894
name: trioxo-lambda(7)-bromanyloxy group
synonym: "-OBrO3" RELATED [IUPAC:]
synonym: "trioxo-lambda(7)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33428
name: iodine oxoacid
synonym: "iodine oxoacids" RELATED [ChEBI:]
synonym: "iodine oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33425
is_a: CHEBI:24860

[Term]
id: CHEBI:29229
name: iodous acid
def: "An iodine oxoacid that has formula HIO2." []
synonym: "[IO(OH)]" RELATED [IUPAC:]
synonym: "iodous acid" EXACT [IUPAC:]
synonym: "hydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxy-lambda(3)-iodanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO2" RELATED [ChEBI:]
synonym: "HOIO" RELATED [IUPAC:]
synonym: "HIO2" RELATED FORMULA [ChEBI:]
synonym: "[H]OI=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRPSOCQMBCNWFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:29230

[Term]
id: CHEBI:29897
name: iodosyl group
synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo-lambda(3)-iodanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-IO" RELATED [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29905
name: oxo-lambda(3)-iodanyloxy group
synonym: "-OIO" RELATED [IUPAC:]
synonym: "oxo-lambda(3)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29231
name: hypoiodous acid
def: "An iodine oxoacid that has formula HIO." []
synonym: "HOI" RELATED [IUPAC:]
synonym: "hydroxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoiodous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IOH]" RELATED [IUPAC:]
synonym: "iodanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoiodige Saeure" RELATED [ChEBI:]
synonym: "HIO" RELATED FORMULA [ChEBI:]
synonym: "OI" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO/c1-2/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GEOVEUCEIQCBKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:29232

[Term]
id: CHEBI:29898
name: iodooxy group
synonym: "-OI" RELATED [ChEBI:]
synonym: "iodooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:24857
name: iodic acid
def: "An iodine oxoacid that has formula HIO3." []
synonym: "hydroxy-lambda(5)-iodanedione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iodsaeure" RELATED [ChEBI:]
synonym: "trioxoiodic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO3" RELATED [IUPAC:]
synonym: "hydrogen trioxoiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOIO2" RELATED [IUPAC:]
synonym: "hydroxidodioxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodic acid" EXACT [IUPAC:]
synonym: "[IO2(OH)]" RELATED [IUPAC:]
synonym: "HIO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OI(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICIWUVCWSCSTAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:29226

[Term]
id: CHEBI:24856
name: iodates
is_a: CHEBI:24857

[Term]
id: CHEBI:29909
name: dioxo-lambda(5)-iodanyloxy group
synonym: "dioxo-lambda(5)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OIO2" RELATED [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29904
name: iodyl group
synonym: "-IO2" RELATED [IUPAC:]
synonym: "iodyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxo-lambda(5)-iodanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29149
name: periodic acid
def: "An iodine oxoacid that has formula HIO4." []
synonym: "HOIO3" RELATED [IUPAC:]
synonym: "periodic acid" EXACT [IUPAC:]
synonym: "[IO3(OH)]" RELATED [IUPAC:]
synonym: "hydroxy-lambda(7)-iodanetrione" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxoiodic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen tetraoxoiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO4" RELATED [IUPAC:]
synonym: "hydroxidotrioxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ueberiodsaeure" RELATED [ChEBI:]
synonym: "Periodsaeure" RELATED [ChEBI:]
synonym: "HIO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OI(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHIWWQKSHDUIBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:49826

[Term]
id: CHEBI:29908
name: periodyl group
synonym: "trioxo-lambda(7)-iodanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-IO3" RELATED [ChEBI:]
synonym: "periodyl" RELATED [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29911
name: trioxo-lambda(7)-iodanyloxy group
synonym: "trioxo-lambda(7)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OIO3" RELATED [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29150
name: orthoperiodic acid
def: "An iodine oxoacid that has formula H5IO6." []
synonym: "pentahydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5IO6" RELATED [IUPAC:]
synonym: "orthoperiodic acid" EXACT [IUPAC:]
synonym: "pentahydrogen hexaoxoiodate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaoxoiodic(5-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO(OH)5]" RELATED [IUPAC:]
synonym: "pentahydroxy-lambda(7)-iodanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5IO6" RELATED FORMULA [ChemIDplus:]
synonym: "OI(O)(O)(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:33446

[Term]
id: CHEBI:47863
name: fluorine oxoacid
is_a: CHEBI:33425
is_a: CHEBI:24062

[Term]
id: CHEBI:47862
name: fluorous acid
def: "A fluorine oxoacid that has formula FHO2." []
synonym: "fluorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "F(O)OH" RELATED [IUPAC:]
synonym: "hydroxy-lambda(3)-fluoranone" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidofluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "FHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[F]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FHO2/c2-1-3/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCBQUQZRAYSEST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47863
relationship: is_conjugate_acid_of CHEBI:47861

[Term]
id: CHEBI:30241
name: fluorosyl group
synonym: "fluorosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-FO" RELATED [IUPAC:]
synonym: "OF-" RELATED [IUPAC:]
synonym: "oxo-lambda(3)-fluoranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:47864
name: hypofluorous acid
def: "A fluorine oxoacid that has formula FHO." []
synonym: "FOH" RELATED [IUPAC:]
synonym: "hypofluorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOF" RELATED [IUPAC:]
synonym: "fluoridohydridooxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "FHO" RELATED FORMULA [ChEBI:]
synonym: "[H]OF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FHO/c1-2/h2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQYSYJUIMQTRMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47863
relationship: is_conjugate_acid_of CHEBI:30244

[Term]
id: CHEBI:33484
name: chalcogen oxoacid
synonym: "chalcogen oxoacids" RELATED [ChEBI:]
synonym: "chalcogen oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33304
is_a: CHEBI:24833

[Term]
id: CHEBI:33402
name: sulfur oxoacid
synonym: "oxoacids of sulfur" RELATED [ChEBI:]
synonym: "sulfur oxoacids" RELATED [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:33484

[Term]
id: CHEBI:26836
name: sulfuric acid
def: "A sulfur oxoacid that has formula H2O4S." []
synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphuric acid" RELATED [MolBase:]
synonym: "sulfuric acid" EXACT [ChEBI:]
synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO4" RELATED [IUPAC:]
synonym: "[SO2(OH)2]" RELATED [IUPAC:]
synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(OH)2O2]" RELATED [MolBase:]
synonym: "H2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:45696

[Term]
id: CHEBI:29825
name: sulfonyl group
synonym: "sulfuryl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">SO2" RELATED [IUPAC:]
synonym: "dioxo-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxido-lambda(6)-sulfanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51100

[Term]
id: CHEBI:29837
name: sulfonylbis(oxy) group
synonym: "-O-S(O)2-O-" RELATED [IUPAC:]
synonym: "sulfonylbis(oxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:48854
name: sulfurous acid
alt_id: CHEBI:9344
alt_id: CHEBI:26837
def: "A sulfur oxoacid that has formula H2O3S." []
synonym: "schweflige Saeure" RELATED [ChemIDplus:]
synonym: "sulphurous acid" RELATED [ChemIDplus:]
synonym: "acido sulfuroso" RELATED [ChEBI:]
synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide sulfureux" RELATED [ChEBI:]
synonym: "S(O)(OH)2" RELATED [IUPAC:]
synonym: "Sulfite" RELATED [KEGG COMPOUND:]
synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO3" RELATED [IUPAC:]
synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO(OH)2]" RELATED [IUPAC:]
synonym: "H2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:17137

[Term]
id: CHEBI:48855
name: sulfino group
synonym: "HO-S(O)-" RELATED [IUPAC:]
synonym: "-S(O)-OH" RELATED [IUPAC:]
synonym: "sulfino" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:26823
name: sulfites
is_a: CHEBI:48854

[Term]
id: CHEBI:48857
name: sulfite salt
is_a: CHEBI:26823

[Term]
id: CHEBI:29208
name: dithionic acid
def: "A sulfur oxoacid that has formula H2O6S2." []
synonym: "hypodisulfuric acid" RELATED [IUPAC:]
synonym: "1,4-dihydrido-2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)(O)2SS(O)2(OH)]" RELATED [IUPAC:]
synonym: "dithionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(hydroxidodioxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O6" RELATED [IUPAC:]
synonym: "H2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33486

[Term]
id: CHEBI:29210
name: trithionic acid
def: "A sulfur oxoacid that has formula H2O6S3." []
synonym: "H2S3O6" RELATED [IUPAC:]
synonym: "[(HO)(O)2SSS(O)2(OH)]" RELATED [IUPAC:]
synonym: "trithionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trithionsaeure" RELATED [ChEBI:]
synonym: "1,5-dihydrido-2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O6S3" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)SS(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33483

[Term]
id: CHEBI:16853
name: tetrathionic acid
alt_id: CHEBI:9504
def: "A sulfur oxoacid that has formula H2O6S4." []
synonym: "tetrathionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-dihydrido-2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S4O6" RELATED [IUPAC:]
synonym: "Tetrathionsaeure" RELATED [ChEBI:]
synonym: "[(HO)(O)2SSSS(O)2(OH)]" RELATED [IUPAC:]
synonym: "Tetrathionic acid" EXACT [KEGG COMPOUND:]
synonym: "H2O6S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)SSS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33113

[Term]
id: CHEBI:29253
name: dithionous acid
def: "A sulfur oxoacid that has formula H2O4S2." []
synonym: "1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithionous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(hydroxidooxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithionige Saeure" RELATED [ChEBI:]
synonym: "[(HO)(O)SS(O)(OH)]" RELATED [IUPAC:]
synonym: "hypodisulfurous acid" RELATED [IUPAC:]
synonym: "H2S2O4" RELATED [IUPAC:]
synonym: "H2O4S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)S(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33487

[Term]
id: CHEBI:29211
name: disulfuric acid
def: "A sulfur oxoacid that has formula H2O7S2." []
synonym: "[(HO)S(O)2OS(O)2(OH)]" RELATED [IUPAC:]
synonym: "Pyrosulfuric acid" RELATED [ChemIDplus:]
synonym: "disulphuric acid" RELATED [ChEBI:]
synonym: "disulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O7" RELATED [IUPAC:]
synonym: "H2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFNGKCDDZUSWLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:29213
name: sulfinic acid
def: "A sulfur oxoacid that has formula H2O2S." []
synonym: "HSHO2" RELATED [IUPAC:]
synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SHO(OH)]" RELATED [IUPAC:]
synonym: "H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUUPQKDIAURBJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:9341

[Term]
id: CHEBI:29214
name: sulfonic acid
def: "A sulfur oxoacid that has formula H2O3S." []
synonym: "sulphonic acid" RELATED [ChEBI:]
synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSHO3" RELATED [IUPAC:]
synonym: "[SHO2(OH)]" RELATED [IUPAC:]
synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide sulfonique" RELATED [ChEBI:]
synonym: "Sulfonsaeure" RELATED [ChEBI:]
synonym: "H2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDHFUVZGWQCTTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33543

[Term]
id: CHEBI:29922
name: sulfo group
synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-S(O)2(OH)" RELATED [IUPAC:]
synonym: "sulfo" EXACT IUPAC_NAME [IUPAC:]
synonym: "SULFO GROUP" EXACT [PDBeChem:]
synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29286
name: peroxysulfuric acid
def: "A sulfur oxoacid that has formula H2O5S." []
synonym: "(dioxidanido)hydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuroperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caro's acid" RELATED [ChemIDplus:]
synonym: "[SO2(OH)(OOH)]" RELATED [IUPAC:]
synonym: "peroxysulfuric acid" EXACT [IUPAC:]
synonym: "peroxomonosulphuric acid" RELATED [ChemIDplus:]
synonym: "H2SO5" RELATED [IUPAC:]
synonym: "peroxymonosulfuric acid" RELATED [ChemIDplus:]
synonym: "H2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OOS(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33523

[Term]
id: CHEBI:29407
name: hydroxidotrioxidosulfur(.)
def: "A sulfur oxoacid that has formula HO4S." []
synonym: "[SO3(OH)](.)" RELATED [ChEBI:]
synonym: "hydroxidotrioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO3(.)" RELATED [IUPAC:]
synonym: "HO4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([O])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIAGBSSWEZDNMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:29406

[Term]
id: CHEBI:33536
name: dihydroxidosulfur
def: "A sulfur oxoacid that has formula H2O2S." []
synonym: "dihydroxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfoxylic acid" RELATED [ChEBI:]
synonym: "sulfanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO2" RELATED [IUPAC:]
synonym: "[S(OH)2]" RELATED [IUPAC:]
synonym: "H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OSO[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33538

[Term]
id: CHEBI:33540
name: thiosulfuric acid
synonym: "thiosulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfurothioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33541

[Term]
id: CHEBI:29279
name: sulfurothioic O-acid
def: "A thiosulfuric acid that has formula H2O3S2." []
synonym: "sulfurothioic O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO(OH)2S]" RELATED [IUPAC:]
synonym: "dihydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=S)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33540

[Term]
id: CHEBI:29828
name: sulfonothioyl group
synonym: "oxosulfanylidene-lambda(6)-sulfanediyl" RELATED [ChEBI:]
synonym: "sulfonothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">S(=O)(=S)" RELATED [IUPAC:]
synonym: "OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:5587
name: sulfurothioic S-acid
def: "A thiosulfuric acid that has formula H2O3S2." []
synonym: "H2S2O3" RELATED [IUPAC:]
synonym: "H2S2O3" RELATED [KEGG COMPOUND:]
synonym: "[SO2(OH)(SH)]" RELATED [IUPAC:]
synonym: "thiosulfuric acid" RELATED [UniProt:]
synonym: "sulfurothioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidodioxidosulfanidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosulfuric acid" RELATED [IUPAC:]
synonym: "H2O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OS(=O)(=O)S[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33540
relationship: is_conjugate_acid_of CHEBI:33539

[Term]
id: CHEBI:35926
name: thiosulfurous acid
def: "A sulfur oxoacid that has formula H2O2S2." []
synonym: "thioschweflige Saeure" RELATED [ChEBI:]
synonym: "thiosulfurous acid" EXACT [IUPAC:]
synonym: "hydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO(OH)(SH)]" RELATED [IUPAC:]
synonym: "H2O2S2" RELATED FORMULA [ChEBI:]
synonym: "OS(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:35944

[Term]
id: CHEBI:29268
name: peroxydisulfuric acid
def: "A sulfur oxoacid that has formula H2O8S2." []
synonym: "peroxydisulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-peroxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)S(O)2OOS(O)2(OH)]" RELATED [IUPAC:]
synonym: "H2S2O8" RELATED [IUPAC:]
synonym: "H2O8S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)OOS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRKICGRDRMAZLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:29267

[Term]
id: CHEBI:50152
name: sulfurothionous O,O-acid
def: "A sulfur oxoacid that has formula H2O2S2." []
synonym: "dihydroxido(sulfanediiodo)sulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2S2" RELATED FORMULA [ChEBI:]
synonym: "OS(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:29827
name: sulfinothioyl group
synonym: "sulfanylidene-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">S=S" RELATED [IUPAC:]
synonym: "sulfinothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:50493
name: dithiosulfuric acid
synonym: "sulfurodithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:50494
name: sulfurodithioic O,O-acid
def: "A dithiosulfuric acid that has formula H2O2S3." []
synonym: "sulfurodithioic O,O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2S3" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=S)(=S)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOBBGWUQJYXTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50493

[Term]
id: CHEBI:29835
name: sulfonodithioyl group
synonym: "bis(sulfanylidene)-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithiosulfonyl" RELATED [IUPAC:]
synonym: "sulfonodithioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">S(=S)2" RELATED [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:50495
name: sulfurodithioic S,S-acid
def: "A dithiosulfuric acid that has formula H2O2S3." []
synonym: "sulfurodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2S3" RELATED FORMULA [ChEBI:]
synonym: "[H]SS(=O)(=O)S[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOBBGWUQJYXTQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50493

[Term]
id: CHEBI:29252
name: disulfurous acid
def: "A sulfur oxoacid that has formula H2O5S2." []
synonym: "disulfurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O5" RELATED [IUPAC:]
synonym: "[(HO)(O)2SS(O)OH]" RELATED [IUPAC:]
synonym: "dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)" RELATED [IUPAC:]
synonym: "H2O5S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBZKQQHYRPRKNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:51964
name: amidimidosulfurous acid
def: "A sulfur oxoacid that has formula H4N2OS." []
synonym: "amidimidosulfurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4N2OS" RELATED FORMULA [ChEBI:]
synonym: "NS(O)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4N2OS/c1-4(2)3/h(H4,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUHCDOWGHUWBIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:48254
name: S-aminosulfinimidoyl group
synonym: "-S(=NH)-NH2" RELATED [IUPAC:]
synonym: "S-aminosulfinimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:33489
name: selenium oxoacid
synonym: "selenium oxoacids" RELATED [ChEBI:]
synonym: "oxoacids of selenium" RELATED [ChEBI:]
synonym: "selenium oxoacid" EXACT [ChEBI:]
is_a: CHEBI:26628
is_a: CHEBI:33484

[Term]
id: CHEBI:18170
name: selenic acid
alt_id: CHEBI:9088
alt_id: CHEBI:26624
def: "A selenium oxoacid that has formula H2O4Se." []
synonym: "dihydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SeO4" RELATED [IUPAC:]
synonym: "[SeO2(OH)2]" RELATED [IUPAC:]
synonym: "Selenic acid" EXACT [KEGG COMPOUND:]
synonym: "H2O4Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]O[Se](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33489
relationship: is_conjugate_acid_of CHEBI:33490

[Term]
id: CHEBI:26623
name: selenates
is_a: CHEBI:18170

[Term]
id: CHEBI:26642
name: selenous acid
def: "A selenium oxoacid that has formula H2O3Se." []
synonym: "[SeO(OH)2]" RELATED [IUPAC:]
synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenous acid" EXACT [ChEBI:]
synonym: "selenige Saeure" RELATED [ChEBI:]
synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenious acid" RELATED [ChemIDplus:]
synonym: "H2O3Se" RELATED FORMULA [ChEBI:]
synonym: "O[Se](O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33489
relationship: is_conjugate_acid_of CHEBI:29924

[Term]
id: CHEBI:26626
name: selenites
def: "Salts and esters of selenous acid." []
is_a: CHEBI:26628

[Term]
id: CHEBI:48840
name: selenite salts
def: "Salts of selenous acid." []
synonym: "selenite salt" RELATED [ChEBI:]
synonym: "Selenitsalze" RELATED [ChEBI:]
synonym: "Selenitsalz" RELATED [ChEBI:]
is_a: CHEBI:26626

[Term]
id: CHEBI:48843
name: disodium selenite
def: "A selenite salt that has formula Na2O3Se." []
synonym: "disodium selenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumselenit" RELATED [ChemIDplus:]
synonym: "sodium selenite" RELATED [ChemIDplus:]
synonym: "Na2O3Se" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-][Se]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVTBRVFYZUCAKH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48840

[Term]
id: CHEBI:48841
name: selenite esters
def: "Esters of selenous acid." []
synonym: "selenite ester" RELATED [ChEBI:]
is_a: CHEBI:26626

[Term]
id: CHEBI:48842
name: dimethyl selenite
def: "A selenite ester that has formula C2H6O3Se." []
synonym: "dimethyl selenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6O3Se" RELATED FORMULA [ChEBI:]
synonym: "CO[Se](=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3Se/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTEFHFJOCXLHIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48841

[Term]
id: CHEBI:29217
name: selenonic acid
def: "A selenium oxoacid that has formula H2O3Se." []
synonym: "hydridohydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeHO2(OH)]" RELATED [IUPAC:]
synonym: "selenonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([H])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBRSXICUEVGXAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33489

[Term]
id: CHEBI:29923
name: selenono group
synonym: "-Se(O)2(OH)" RELATED [IUPAC:]
synonym: "hydroxydioxo-lambda(6)-selanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenono" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyselenonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29218
name: seleninic acid
def: "A selenium oxoacid that has formula H2O2Se." []
synonym: "hydridohydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "seleninic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSeHO2" RELATED [IUPAC:]
synonym: "[SeHO(OH)]" RELATED [IUPAC:]
synonym: "H2O2Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2Se/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLKWPETUFDRUCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33489

[Term]
id: CHEBI:33519
name: tellurium oxoacid
synonym: "tellurium oxoacids" RELATED [ChEBI:]
synonym: "oxoacids of tellurium" RELATED [ChEBI:]
synonym: "tellurium oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33484
is_a: CHEBI:33305

[Term]
id: CHEBI:30461
name: orthotelluric acid
def: "A tellurium oxoacid that has formula H6O6Te." []
synonym: "orthotelluric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orthotellursaeure" RELATED [ChEBI:]
synonym: "H6TeO6" RELATED [IUPAC:]
synonym: "tellurium hydroxide" RELATED [ChemIDplus:]
synonym: "hexahydroxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluric(VI) acid" RELATED [ChemIDplus:]
synonym: "[Te(OH)6]" RELATED [IUPAC:]
synonym: "H6O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33519
relationship: is_conjugate_acid_of CHEBI:36293

[Term]
id: CHEBI:30463
name: telluric acid
def: "A tellurium oxoacid that has formula H2O4Te." []
synonym: "telluric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2TeO4" RELATED [IUPAC:]
synonym: "[TeO2(OH)2]" RELATED [IUPAC:]
synonym: "Tellursaeure" RELATED [ChEBI:]
synonym: "dihydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O4Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33519
relationship: is_conjugate_acid_of CHEBI:36287

[Term]
id: CHEBI:30467
name: tellurinic acid
def: "A tellurium oxoacid that has formula H2O2Te." []
synonym: "tellurinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridohydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTeHO2" RELATED [IUPAC:]
synonym: "[TeHO(OH)]" RELATED [IUPAC:]
synonym: "H2O2Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2Te/c1-3-2/h3H,(H,1,2)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPRQZTSLFHADSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33519

[Term]
id: CHEBI:30466
name: telluronic acid
def: "A tellurium oxoacid that has formula H2O3Te." []
synonym: "[TeHO2(OH)]" RELATED [IUPAC:]
synonym: "Telluronsaeure" RELATED [ChEBI:]
synonym: "hydridohydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTeHO3" RELATED [IUPAC:]
synonym: "H2O3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([H])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTIASHZBHWDSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33519

[Term]
id: CHEBI:30465
name: tellurous acid
def: "A tellurium oxoacid that has formula H2O3Te." []
synonym: "tellurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2TeO3" RELATED [IUPAC:]
synonym: "tellurige Saeure" RELATED [ChEBI:]
synonym: "[TeO(OH)2]" RELATED [IUPAC:]
synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33519
relationship: is_conjugate_acid_of CHEBI:33522

[Term]
id: CHEBI:33145
name: boron oxoacid
synonym: "oxoacids of boron" RELATED [ChEBI:]
synonym: "boron oxoacid" EXACT [ChEBI:]
synonym: "boron oxoacids" RELATED [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:22916

[Term]
id: CHEBI:38269
name: boronic acids
def: "Compounds having the structure RB(OH)2." []
synonym: "boronic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "OB(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:38267
name: boronic acid
def: "The simplest boronic acid, consisting of borane with two of the hydrogens substituted by hydroxy groups." []
synonym: "dihydroxyborane" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH(OH)2" RELATED [IUPAC:]
synonym: "boronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridodihydroxidoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3O2" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZADPBFCGQRWHPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38269

[Term]
id: CHEBI:44923
name: phenylboronic acid
alt_id: CHEBI:38271
alt_id: CHEBI:44922
def: "A boronic acid that has formula C6H7BO2." []
synonym: "dihydroxy(phenyl)borane" RELATED [ChemIDplus:]
synonym: "phenylboranediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyldihydroxyborane" RELATED [ChemIDplus:]
synonym: "phenylboronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzeneboronic acid" RELATED [ChemIDplus:]
synonym: "phenylboronic acid" EXACT [PDBeChem:]
synonym: "PHENYL BORONIC ACID" RELATED [PDBeChem:]
synonym: "C6H7BO2" RELATED FORMULA [ChEBI:]
synonym: "OB(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38269

[Term]
id: CHEBI:48661
name: 4-fluorophenylboronic acid
def: "An organofluorine compound that has formula C6H6BFO2." []
synonym: "(4-fluorophenyl)boranediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-fluorobenzeneboronic acid" RELATED [ChEBI:]
synonym: "(4-fluorophenyl)dihydroxyborane" RELATED [ChEBI:]
synonym: "(4-fluorophenyl)boronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-fluorophenylboronic acid" RELATED [ChEBI:]
synonym: "C6H6BFO2" RELATED FORMULA [ChEBI:]
synonym: "OB(O)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBUNNMJLXWQQBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38272
name: borono group
synonym: "(HO)2B-" RELATED [IUPAC:]
synonym: "borono" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxyboryl" RELATED [IUPAC:]
synonym: "dihydroxyboranyl" RELATED [IUPAC:]
synonym: "-B(OH)2" RELATED [IUPAC:]
synonym: "BH2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:50978
name: boronate
def: "A salt or ester of boronic acid." []
synonym: "boronates" RELATED [ChEBI:]
is_a: CHEBI:22916

[Term]
id: CHEBI:50979
name: boronate ester
def: "Esters of boronic acids." []
synonym: "boronic ester" RELATED [ChEBI:]
synonym: "boronate esters" RELATED [ChEBI:]
synonym: "boronic esters" RELATED [ChEBI:]
is_a: CHEBI:50978

[Term]
id: CHEBI:50980
name: vinylboronic ester
def: "A compound RB(OR')2 where R is a vinyl group." []
synonym: "vinyl boronates" RELATED [ChEBI:]
synonym: "vinyl boronate" RELATED [ChEBI:]
synonym: "vinyl boronic esters" RELATED [ChEBI:]
is_a: CHEBI:50979

[Term]
id: CHEBI:50984
name: dimethyl vinylboronate
def: "A vinylboronic ester that has formula C4H9BO2." []
synonym: "dimethyl ethenylboronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9BO2" RELATED FORMULA [ChEBI:]
synonym: "COB(OC)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9BO2/c1-4-5(6-2)7-3/h4H,1H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHTUGAFHHNZMNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50980

[Term]
id: CHEBI:50982
name: alkynylboronic ester
def: "A compound RB(OR')2 where R is an alkynyl group." []
synonym: "alkynyl boronate" RELATED [ChEBI:]
synonym: "alkynyl boronates" RELATED [ChEBI:]
is_a: CHEBI:50979

[Term]
id: CHEBI:50983
name: dimethyl ethynylboronate
def: "An alkynylboronic ester that has formula C4H7BO2." []
synonym: "dimethyl ethynylboronate" EXACT [ChEBI:]
synonym: "C4H7BO2" RELATED FORMULA [ChEBI:]
synonym: "COB(OC)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFPCEHYQOZTBND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50982

[Term]
id: CHEBI:51636
name: 1,3,2-dioxaborolane
is_a: CHEBI:50979

[Term]
id: CHEBI:51640
name: benzeneboronic acid cyclic [(p-tolyloxy)methyl]ethylene ester
def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." []
synonym: "4-[(4-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester" RELATED [ChemIDplus:]
synonym: "C16H17BO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(OCC2COB(O2)c2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17BO3/c1-13-7-9-15(10-8-13)18-11-16-12-19-17(20-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRQFRSZBGNKCHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51636

[Term]
id: CHEBI:51644
name: benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester
def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." []
synonym: "4-((m-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:]
synonym: "Benzeneboronic acid, cyclic ((m-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:]
synonym: "4-[(3-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Clc1cccc(OCC2COB(O2)c2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14BClO3/c17-13-7-4-8-14(9-13)18-10-15-11-19-16(20-15)12-5-2-1-3-6-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCBYDAHNTZBILE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51636

[Term]
id: CHEBI:51645
name: benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester
def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." []
synonym: "4-((p-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:]
synonym: "4-[(4-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" RELATED [ChemIDplus:]
synonym: "Benzeneboronic acid, cyclic ((p-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:]
synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Clc1ccc(OCC2COB(O2)c2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14BClO3/c17-13-6-8-14(9-7-13)18-10-15-11-19-16(20-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSLLVTCJWSNEBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51636

[Term]
id: CHEBI:51646
name: benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester
def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." []
synonym: "2-phenyl-4-((m-tolyloxy)methyl)-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:]
synonym: "4-[(3-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17BO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cccc(OCC2COB(O2)c2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17BO3/c1-13-6-5-9-15(10-13)18-11-16-12-19-17(20-16)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMZQKNBWZBVWKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51636

[Term]
id: CHEBI:45708
name: (1R)-1-\{[(1-\{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl\}-1H-pyrrol-2-yl)carbonyl]amino\}-4-methoxybutylboronic acid
is_a: CHEBI:38785
is_a: CHEBI:38269
is_a: CHEBI:26455

[Term]
id: CHEBI:38270
name: borinic acids
def: "Compounds having the structure RR'BOH." []
synonym: "borinic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "OB([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:38268
name: borinic acid
def: "The simplest borinic acid, consisting of borane with one of the hydrogens substituted by a hydroxy group." []
synonym: "boranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridohydroxidoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "borinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyborane" RELATED [ChEBI:]
synonym: "BH2(OH)" RELATED [IUPAC:]
synonym: "BH3O" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYANAUSDHIFLFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38270

[Term]
id: CHEBI:38276
name: dimethylborinic acid
def: "A borinic acid that has formula C2H7BO." []
synonym: "dimethylborinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7BO" RELATED FORMULA [ChEBI:]
synonym: "CB(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7BO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWEKVSRZLQDNFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38270

[Term]
id: CHEBI:38273
name: diboronic acid
def: "A boron oxoacid that has formula B2H4O3." []
synonym: "diboronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(HO)BH-O-BH(OH)" RELATED [IUPAC:]
synonym: "B2H4O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])OB([H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O3/c3-1-5-2-4/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBXDEEVJTYBRJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:59765
name: boric acids
def: "Hydroxy boron compounds of general formula BxOyHz." []
is_a: CHEBI:33145

[Term]
id: CHEBI:33118
name: boric acid
alt_id: CHEBI:31299
alt_id: CHEBI:41248
alt_id: CHEBI:22911
def: "A member of the boric acids that has formula BH3O3." []
synonym: "Boric acid" EXACT [KEGG COMPOUND:]
synonym: "BORIC ACID" EXACT [PDBeChem:]
synonym: "boron trihydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "trihydroxidoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "boric acid" EXACT [IUPAC:]
synonym: "B(OH)3" RELATED [NIST Chemistry WebBook:]
synonym: "[B(OH)3]" RELATED [MolBase:]
synonym: "orthoboric acid" RELATED [NIST Chemistry WebBook:]
synonym: "H3BO3" RELATED [IUPAC:]
synonym: "BH3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OB(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGBXLFKZBHKPEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29254
is_a: CHEBI:59765

[Term]
id: CHEBI:22910
name: borates
def: "Salts and esters of boric acid." []
synonym: "Borat" RELATED [ChEBI:]
is_a: CHEBI:22916

[Term]
id: CHEBI:38908
name: borate salts
synonym: "borate salt" RELATED [ChEBI:]
synonym: "Boratsalze" RELATED [ChEBI:]
is_a: CHEBI:22910

[Term]
id: CHEBI:38909
name: trisodium borate
def: "A borate salt that has formula BNa3O3." []
synonym: "Natriumborat" RELATED [ChEBI:]
synonym: "sodium borate" RELATED [ChEBI:]
synonym: "trisodium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na3BO3" RELATED [IUPAC:]
synonym: "BNa3O3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO3.3Na/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSVBQGMMJUBVOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38908

[Term]
id: CHEBI:38910
name: trilithium borate
def: "A borate salt that has formula BLi3O3." []
synonym: "lithium borate" RELATED [ChemIDplus:]
synonym: "trilithium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li3BO3" RELATED [IUPAC:]
synonym: "BLi3O3" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[Li+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO3.3Li/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIUWBIIVUYSTCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38908

[Term]
id: CHEBI:38911
name: tripotassium borate
def: "A borate salt that has formula BK3O3." []
synonym: "potassium borate" RELATED [ChemIDplus:]
synonym: "boric acid, potassium salt" RELATED [ChemIDplus:]
synonym: "tripotassium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K3BO3" RELATED [IUPAC:]
synonym: "BK3O3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BO3.3K/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUUHFRRPHJEEKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38908

[Term]
id: CHEBI:38915
name: borate esters
def: "Esters of boric acid." []
synonym: "borate ester" RELATED [ChEBI:]
is_a: CHEBI:22910

[Term]
id: CHEBI:38913
name: trimethyl borate
def: "A borate ester that has formula C3H9BO3." []
synonym: "B(OCH3)3" RELATED [NIST Chemistry WebBook:]
synonym: "Borsaeuretrimethylester" RELATED [ChEBI:]
synonym: "B(OMe)3" RELATED [IUPAC:]
synonym: "trimethoxyboron" RELATED [ChemIDplus:]
synonym: "trimethyl borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethoxyborane" RELATED [NIST Chemistry WebBook:]
synonym: "(MeO)3B" RELATED [NIST Chemistry WebBook:]
synonym: "Trimethylborat" RELATED [ChEBI:]
synonym: "boric acid, trimethyl ester" RELATED [ChemIDplus:]
synonym: "C3H9BO3" RELATED FORMULA [ChEBI:]
synonym: "COB(OC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRECIMRULFAWHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38915

[Term]
id: CHEBI:38916
name: triethyl borate
def: "A borate ester that has formula C6H15BO3." []
synonym: "B(OC2H5)3" RELATED [NIST Chemistry WebBook:]
synonym: "Triethylborat" RELATED [ChEBI:]
synonym: "boric acid, triethyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "triethyl borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethoxyborane" RELATED [NIST Chemistry WebBook:]
synonym: "triethoxyboron" RELATED [ChemIDplus:]
synonym: "Borsaeuretriethylester" RELATED [ChEBI:]
synonym: "B(OEt)3" RELATED [IUPAC:]
synonym: "boron triethoxide" RELATED [ChemIDplus:]
synonym: "C6H15BO3" RELATED FORMULA [ChEBI:]
synonym: "CCOB(OCC)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJSTXXYNEIHPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38915

[Term]
id: CHEBI:30174
name: perboric acid
def: "A boric acid that has formula H6B2O8." []
synonym: "dihydrogen tetrahydroxo-di-mu-peroxo-diborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2[(OH)2B(mu-OO)2B(OH)2]" RELATED [ChEBI:]
synonym: "dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2B2(O2)2(OH)4" RELATED [IUPAC:]
synonym: "perboric acid" EXACT [IUPAC:]
synonym: "tetrahydroxo-di-(mu-peroxo)diboric(2-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6B2O8" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59765

[Term]
id: CHEBI:30172
name: metaboric acid
def: "A boric acid that has formula B3H5O7." []
synonym: "boron oxide hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "(HBO2)n" RELATED [IUPAC:]
synonym: "-(-B(OH)O-)-n" RELATED [IUPAC:]
synonym: "catena-poly[hydroxidoboron-mu-oxido]" EXACT IUPAC_NAME [IUPAC:]
synonym: "metaboric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "B3H5O7" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/B3H5O7/c4-1(5)9-3(8)10-2(6)7/h4-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJVLTQOLISOGIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59765

[Term]
id: CHEBI:35605
name: carbon oxoacid
synonym: "carbon oxoacids" RELATED [ChEBI:]
synonym: "oxoacids of carbon" RELATED [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:36963

[Term]
id: CHEBI:28976
name: carbonic acid
alt_id: CHEBI:23744
alt_id: CHEBI:3401
alt_id: CHEBI:13351
alt_id: CHEBI:23017
def: "A chalcocarbonic acid that has formula CH2O3." []
synonym: "Koehlensaeure" RELATED [ChEBI:]
synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid" EXACT [UniProt:]
synonym: "[CO(OH)2]" RELATED [IUPAC:]
synonym: "H2CO3" RELATED [IUPAC:]
synonym: "Dihydrogen carbonate" RELATED [KEGG COMPOUND:]
synonym: "Carbonic acid" EXACT [KEGG COMPOUND:]
synonym: "H2CO3" RELATED [KEGG COMPOUND:]
synonym: "CH2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35605
relationship: is_conjugate_acid_of CHEBI:17544
is_a: CHEBI:36961

[Term]
id: CHEBI:31291
name: bismuth subcarbonate
synonym: "bismuth subcarbonate" EXACT [ChemIDplus:]
synonym: "dibismuth carbonate dioxide" RELATED [ChemIDplus:]
synonym: "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane" RELATED [IUPAC:]
synonym: "2,4-dioxa-1,5-dibismapentane-1,3,5-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=[Bi]OC(=O)O[Bi]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGLUJXPJRXTKJM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37384

[Term]
id: CHEBI:23016
name: carbonates
is_a: CHEBI:36963

[Term]
id: CHEBI:29790
name: (hydridodioxido)oxidocarbon(.)
def: "A carbon oxoacid that has formula CHO3." []
synonym: "(dioxidanido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCOOH(.)" RELATED [IUPAC:]
synonym: "HOOCO(.)" RELATED [ChEBI:]
synonym: "(hydridodioxido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35605
relationship: is_conjugate_acid_of CHEBI:29788

[Term]
id: CHEBI:29789
name: hydroxidodioxidocarbon(.)
def: "A carbon oxoacid that has formula CHO3." []
synonym: "HOCO2(.)" RELATED [IUPAC:]
synonym: "(HOCO2)(.)" RELATED [ChEBI:]
synonym: "hydroxidodioxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OC([O])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO3/c2-1(3)4/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHUXMBYIONRQQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35605
relationship: is_conjugate_acid_of CHEBI:29376

[Term]
id: CHEBI:36960
name: carbonothioic acid
synonym: "thiocarbonic acid" RELATED [IUPAC:]
synonym: "H2CO2S" RELATED [IUPAC:]
synonym: "carbonothioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35605
is_a: CHEBI:36961

[Term]
id: CHEBI:36958
name: carbonothioic O,O-acid
def: "A carbonothioic acid that has formula CH2O2S." []
synonym: "dihydroxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonothioic O,O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO-CS-OH" RELATED [IUPAC:]
synonym: "[C(OH)2S]" RELATED [ChEBI:]
synonym: "CH2O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRWHFVRDUAQRIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36960

[Term]
id: CHEBI:36959
name: carbonothioic O,S-acid
def: "A carbonothioic acid that has formula CH2O2S." []
synonym: "HO-CO-SH" RELATED [IUPAC:]
synonym: "carbonothioic O,S-acid" EXACT [IUPAC:]
synonym: "hydroxidooxidosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonothioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CO(OH)(SH)]" RELATED [ChEBI:]
synonym: "CH2O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDFRDWFLWVCOGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36960

[Term]
id: CHEBI:495639
name: o-phthalaldehydic acid
alt_id: CHEBI:52437
def: "A 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively." []
synonym: "3-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:]
synonym: "3-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O3" RELATED FORMULA [ChEBI:]
synonym: "OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKNKNWJNCOJPLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38831
is_a: CHEBI:35605

[Term]
id: CHEBI:52094
name: peroxy acid
def: "An acid in which an acidic -OH  group has been replaced by an -OOH  group." []
synonym: "peracid" RELATED [ChEBI:]
synonym: "peroxy acids" RELATED [ChEBI:]
synonym: "peracids" RELATED [ChEBI:]
synonym: "CHO3R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24833

[Term]
id: CHEBI:52091
name: 3-chloroperbenzoic acid
def: "A peroxy acid that has formula C7H5ClO3." []
synonym: "MCPBA" RELATED [SUBMITTER:]
synonym: "3-Chloroperoxybenzoic acid" RELATED [ChemIDplus:]
synonym: "m-Chlorobenzoyl hydroperoxide" RELATED [ChemIDplus:]
synonym: "meta-chloroperbenzoic acid" RELATED [SUBMITTER:]
synonym: "3-chlorobenzenecarboperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-CPBA" RELATED [SUBMITTER:]
synonym: "meta-chloroperoxybenzoic acid" RELATED [SUBMITTER:]
synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:]
synonym: "OOC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHQDETIJWKXCTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52094

[Term]
id: CHEBI:35923
name: hydroperoxide
def: "A monosubstitution product of hydrogen peroxide, HOOH." []
synonym: "hydroperoxide" EXACT [ChEBI:]
synonym: "hydroperoxides" RELATED [ChEBI:]
is_a: CHEBI:24651

[Term]
id: CHEBI:35924
name: peroxol
def: "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group." []
synonym: "organic hydroperoxides" RELATED [ChEBI:]
synonym: "peroxols" RELATED [ChEBI:]
synonym: "hydroperoxides" RELATED [IUPAC:]
synonym: "peroxols" EXACT IUPAC_NAME [IUPAC:]
synonym: "RO2H" RELATED FORMULA [ChEBI:]
synonym: "OO[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35923
is_a: CHEBI:36963
is_a: CHEBI:37863

[Term]
id: CHEBI:41821
name: (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
is_a: CHEBI:37847
is_a: CHEBI:37142
is_a: CHEBI:35924

[Term]
id: CHEBI:47360
name: (2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
is_a: CHEBI:37847
is_a: CHEBI:35924
is_a: CHEBI:37141

[Term]
id: CHEBI:41792
name: (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
is_a: CHEBI:37847
is_a: CHEBI:35924
is_a: CHEBI:25477

[Term]
id: CHEBI:41784
name: (2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
is_a: CHEBI:35924
is_a: CHEBI:37847

[Term]
id: CHEBI:41712
name: 2-hydroperoxycoelenterazine
is_a: CHEBI:37847
is_a: CHEBI:35924

[Term]
id: CHEBI:59623
name: (5R)-5-isopropenyl-2-methylcyclohexane-1-hydroperoxide
def: "A hydroperoxide derived from (R)-limonene." []
synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CC[C@H](CC1OO)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h8-11H,1,4-6H2,2-3H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCPSGOHUUMKVEZ-HWOCKDDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35924
relationship: has_parent_hydride CHEBI:15382

[Term]
id: CHEBI:59624
name: (5R)-5-isopropenyl-1,2-dimethylcyclohexane-1-hydroperoxide
def: "A hydroperoxide obtained from (-)-carvone via sequential methylenation and hydroperoxidation." []
synonym: "(5R)-1,2-dimethyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CC[C@H](CC1(C)OO)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWAQGFGYJWLSH-HSOILSAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35924

[Term]
id: CHEBI:59627
name: 4-isopropyl-1-methylcyclohexane-1-hydroperoxide
def: "The 1-hydroperoxy derivative of p-menthane." []
synonym: "4-propan-2-yl-1-methylcyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-(1-methylethyl)cyclohexyl hydroperoxide" RELATED [ChEBI:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(C)(CC1)OO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGYLMBSLEMLUSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35924
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:61051
name: lipid hydroperoxide
def: "A peroxol that is the primary oxygenated product of a polyunsaturated fatty acid." []
synonym: "lipid hydroperoxides" RELATED [ChEBI:]
is_a: CHEBI:35924

[Term]
id: CHEBI:24644
name: HPETE
def: "Mono-hydroperoxy (e)icosatetraenoic acids (HPETEs) are the primary products of lipoxygenase-catalysed oxygenation of arachidonic acid." []
synonym: "Mono-hydroperoxy icosatetraenoic acids" RELATED [ChEBI:]
synonym: "HPETEs" RELATED [ChEBI:]
is_a: CHEBI:23899
relationship: is_conjugate_acid_of CHEBI:59720
is_a: CHEBI:61051

[Term]
id: CHEBI:61050
name: alkyl hydroperoxide
def: "A peroxol R-OOH where the substituent R is an alkyl group." []
is_a: CHEBI:35924

[Term]
id: CHEBI:25644
name: octyl hydroperoxide
def: "An alkyl hydroperoxide that has formula C8H18O2." []
synonym: "octaneperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octyl hydroperoxide" RELATED [UM-BBD:]
synonym: "1-octyl hydroperoxide" RELATED [UM-BBD:]
synonym: "octyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "octane hydroperoxide" RELATED [UM-BBD:]
synonym: "C8H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCOO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BESWQAXCVAOXFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61050

[Term]
id: CHEBI:61137
name: metal hydroperoxide
def: "A hydroperoxide having the skeleton M-OOH, in which M is any metal." []
synonym: "metal hydroperoxides" RELATED [ChEBI:]
is_a: CHEBI:35923

[Term]
id: CHEBI:33822
name: organic hydroxy compound
def: "An organic compound having at least one hydroxy group attached to a carbon atom." []
synonym: "organic hydroxy compounds" RELATED [ChEBI:]
synonym: "hydroxy compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24651
is_a: CHEBI:50860

[Term]
id: CHEBI:30879
name: alcohol
alt_id: CHEBI:22288
alt_id: CHEBI:13804
alt_id: CHEBI:2553
def: "A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom." []
synonym: "alcohols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alcohol" EXACT [KEGG COMPOUND:]
synonym: "CHOR3" RELATED FORMULA [ChEBI:]
synonym: "HOR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33822

[Term]
id: CHEBI:26244
name: prenols
def: "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." []
synonym: "prenols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24913
is_a: CHEBI:30879

[Term]
id: CHEBI:26199
name: polyprenol
is_a: CHEBI:26244

[Term]
id: CHEBI:23577
name: decaprenol
is_a: CHEBI:26199

[Term]
id: CHEBI:25582
name: nonaprenol
is_a: CHEBI:26199

[Term]
id: CHEBI:26718
name: solanesol
is_a: CHEBI:25582

[Term]
id: CHEBI:27191
name: undecaprenols
def: "Polyprenols comprising eleven prenyl units with a terminal hydroxy group." []
is_a: CHEBI:26199

[Term]
id: CHEBI:61216
name: ditrans,polycis-undecaprenol
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXKJNHBRVLCYFX-NTDVEAECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27191

[Term]
id: CHEBI:16591
name: all-trans-undecaprenol
alt_id: CHEBI:9862
alt_id: CHEBI:15283
def: "An undecaprenol that has formula C55H90O." []
synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Undecaprenol" RELATED [KEGG COMPOUND:]
synonym: "C55H90O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXKJNHBRVLCYFX-RDQGWRCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026
is_a: CHEBI:27191

[Term]
id: CHEBI:16091
name: dolichol
alt_id: CHEBI:4686
alt_id: CHEBI:23877
alt_id: CHEBI:57636
alt_id: CHEBI:14190
def: "Any one of a group of prenol derivatives made up of varying numbers of isoprene units terminating in an alpha-saturated isoprenoid group, containing an alcohol functional group." []
synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-hydroxy-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydropolyprenol" RELATED [IUBMB:]
synonym: "dolichols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichol" EXACT [KEGG COMPOUND:]
synonym: "dolichols" RELATED [ChEBI:]
synonym: "C20H36O(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24913
is_a: CHEBI:26199

[Term]
id: CHEBI:23883
name: dolichyl group
synonym: "C25H43" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:16030
name: acyldolichol
alt_id: CHEBI:2464
alt_id: CHEBI:22228
alt_id: CHEBI:13729
def: "Dolichol esterified at the terminal hydroxy group." []
synonym: "Acyldolichol" EXACT [KEGG COMPOUND:]
synonym: "acyldolichols" RELATED [ChEBI:]
synonym: "acyldolichol" EXACT [UniProt:]
synonym: "C21H35O2R(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:28600
name: farnesol
alt_id: CHEBI:4978
alt_id: CHEBI:24014
alt_id: CHEBI:24013
def: "A prenol that has formula C15H26O." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:]
synonym: "farnesyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST Chemistry WebBook:]
synonym: "Farnesol" EXACT [KEGG COMPOUND:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36757
is_a: CHEBI:15734
is_a: CHEBI:26244

[Term]
id: CHEBI:42680
name: (2-cis,6-cis)-farnesol
alt_id: CHEBI:42672
alt_id: CHEBI:35965
def: "A farnesol that has formula C15H26O." []
synonym: "FARNESOL" RELATED [PDBeChem:]
synonym: "cis,cis-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:]
synonym: "(Z,Z)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-FBXUGWQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28600

[Term]
id: CHEBI:35966
name: (2-trans,6-cis)-farnesol
def: "A farnesol that has formula C15H26O." []
synonym: "(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "2-trans,6-cis-farnesol" RELATED [ChEBI:]
synonym: "(E,Z)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:]
synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6Z)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-GNESMGCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28600

[Term]
id: CHEBI:16774
name: (2-cis,6-trans)-farnesol
alt_id: CHEBI:19514
alt_id: CHEBI:1282
alt_id: CHEBI:11485
def: "A farnesol that has formula C15H26O." []
synonym: "(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:]
synonym: "(2Z,6E)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(Z,E)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "cis,trans-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:]
synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cis,6-trans-Farnesol" RELATED [KEGG COMPOUND:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-PVMFERMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28600

[Term]
id: CHEBI:16619
name: (2-trans,6-trans)-farnesol
alt_id: CHEBI:1286
alt_id: CHEBI:11487
alt_id: CHEBI:19788
def: "A farnesol that has formula C15H26O." []
synonym: "(E)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-farnesol" RELATED [ChemIDplus:]
synonym: "(E,E)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "trans,trans-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:]
synonym: "all-trans-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "trans,trans-alpha-farnesol" RELATED [NIST Chemistry WebBook:]
synonym: "2-trans,6-trans-Farnesol" RELATED [KEGG COMPOUND:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:42362
is_a: CHEBI:28600

[Term]
id: CHEBI:24221
name: 3,7-dimethylocta-2,6-dien-1-ol
def: "An octadienol that has formula C10H18O." []
synonym: "3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChEBI:]
synonym: "3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CO)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26244
is_a: CHEBI:25409
is_a: CHEBI:25639

[Term]
id: CHEBI:17447
name: geraniol
alt_id: CHEBI:5329
alt_id: CHEBI:14297
alt_id: CHEBI:24219
def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." []
synonym: "(E)-geraniol" RELATED [ChemIDplus:]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-geraniol" RELATED [ChemIDplus:]
synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:]
synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:]
synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-nerol" RELATED [ChemIDplus:]
synonym: "geranyl alcohol" RELATED [ChemIDplus:]
synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus:]
synonym: "lemonol" RELATED [ChemIDplus:]
synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "t-geraniol" RELATED [NIST Chemistry WebBook:]
synonym: "Geraniol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24221

[Term]
id: CHEBI:29452
name: nerol
alt_id: CHEBI:24220
alt_id: CHEBI:7523
def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." []
synonym: "(Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:]
synonym: "cis-geraniol" RELATED [ChEBI:]
synonym: "neryl alcohol" RELATED [ChemIDplus:]
synonym: "2-cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:]
synonym: "(Z)-geraniol" RELATED [ChemIDplus:]
synonym: "(2Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nerol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24221

[Term]
id: CHEBI:36759
name: geranylfarnesol
alt_id: CHEBI:24226
alt_id: CHEBI:24227
is_a: CHEBI:26244
is_a: CHEBI:26660

[Term]
id: CHEBI:24229
name: geranylgeraniol
def: "A prenol that has formula C20H34O." []
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26244
is_a: CHEBI:23849

[Term]
id: CHEBI:46762
name: (E,E,E)-geranylgeraniol
alt_id: CHEBI:5334
alt_id: CHEBI:18633
def: "A geranylgeraniol that has formula C20H34O." []
synonym: "Geranylgeraniol" RELATED [KEGG COMPOUND:]
synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-QIRCYJPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24229

[Term]
id: CHEBI:18822
name: (Z,Z,Z)-geranylgeraniol
def: "A geranylgeraniol that has formula C20H34O." []
synonym: "nerylnerol" RELATED [ChEBI:]
synonym: "(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-XBQSVVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24229

[Term]
id: CHEBI:5653
name: hemiacetal
def: "A compound having the general formula RR'C(OH)OR'' (R'' =/= H)." []
synonym: "hemiacetals" RELATED [ChEBI:]
synonym: "hemiacetals" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hemiacetal" EXACT [KEGG COMPOUND:]
synonym: "CH2O2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:30879

[Term]
id: CHEBI:38131
name: lactol
def: "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues." []
synonym: "lactols" EXACT IUPAC_NAME [IUPAC:]
synonym: "lactols" RELATED [ChEBI:]
synonym: "lactol" EXACT [IUPAC:]
is_a: CHEBI:5653

[Term]
id: CHEBI:26
name: (+)-iridodial lactol
def: "A lactol that has formula C10H16O2." []
synonym: "(+)-Iridodial" RELATED [KEGG COMPOUND:]
synonym: "(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJGPEAXUHQRLNC-JZKKDOLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38131

[Term]
id: CHEBI:2317
name: 8-epiiridodial lactol
synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJGPEAXUHQRLNC-PEBGCTIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38131

[Term]
id: CHEBI:59772
name: hemiketal
def: "A hemiacetal having the structure RR'C(OH)R'' (R, R', R'' =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group." []
synonym: "hemiketals" RELATED [ChEBI:]
is_a: CHEBI:5653

[Term]
id: CHEBI:59780
name: cyclic hemiketal
def: "A hemiacetal  having the structure R2C(OH)OR (R =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. The term 'cyclic hemiketals', once abandoned by IUPAC, has been reinstated as a subclass of hemiacetals." []
synonym: "cyclic hemiketals" RELATED [ChEBI:]
is_a: CHEBI:59772

[Term]
id: CHEBI:37714
name: D-fructopyranose
def: "A fructopyranose having D-configuration." []
synonym: "D-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructopyranose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28614
is_a: CHEBI:15824
is_a: CHEBI:59780

[Term]
id: CHEBI:41005
name: beta-D-fructopyranose
alt_id: CHEBI:41000
alt_id: CHEBI:37717
def: "A D-fructopyranose that has formula C6H12O6." []
synonym: "BETA-D-FRUCTOPYRANOSE" EXACT [PDBeChem:]
synonym: "beta-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37714

[Term]
id: CHEBI:37719
name: alpha-D-fructopyranose
def: "A D-fructopyranose that has formula C6H12O6." []
synonym: "alpha-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37714

[Term]
id: CHEBI:8925
name: ryanodine
def: "An insecticide alkaloid isolated from South American plant Ryania speciosa." []
synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ryanodine" EXACT [KEGG COMPOUND:]
synonym: "ryanodol, 3-(1H-pyrrole-2-carboxylate)" RELATED [ChemIDplus:]
synonym: "Ryanodin" RELATED [ChEBI:]
synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" RELATED [IUPAC:]
synonym: "C25H35NO9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJSYXNQGLHBRRK-SFEDZAPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:59780

[Term]
id: CHEBI:18073
name: xanthoaphin
alt_id: CHEBI:10062
alt_id: CHEBI:15320
alt_id: CHEBI:27321
def: "The product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73)." []
synonym: "xanthoaphin-fb" RELATED [ChEBI:]
synonym: "(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthoaphin" EXACT [KEGG COMPOUND:]
synonym: "C30H26O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNUPXDLGAHSVEQ-YSPTYUJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51958
is_a: CHEBI:59772

[Term]
id: CHEBI:61749
name: enfumafungin
def: "A triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells." []
synonym: "(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aS)-3-acetoxy-2-(beta-D-glucopyranosyloxy)-13-hydroxy-1,6a,8,10a-tetramethyl-8-[(2R)-3-methylbutan-2-yl]-1,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H60O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAOFPTKYKOAKGZ-CRWQHXLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61778
is_a: CHEBI:5653

[Term]
id: CHEBI:46789
name: hydroxyether
is_a: CHEBI:25698
is_a: CHEBI:30879

[Term]
id: CHEBI:46788
name: 2-ethoxyethanol
alt_id: CHEBI:34272
alt_id: CHEBI:42340
def: "A hydroxyether that has formula C4H10O2." []
synonym: "ethylene glycol ethyl ether" RELATED [ChemIDplus:]
synonym: "2EE" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene glycol monoethyl ether" RELATED [ChemIDplus:]
synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOCH2CH2OC2H5" RELATED [NIST Chemistry WebBook:]
synonym: "2-ethoxyethyl alcohol" RELATED [ChemIDplus:]
synonym: "beta-ethoxyethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Oxitol" RELATED [ChemIDplus:]
synonym: "Cellosolve" RELATED [ChemIDplus:]
synonym: "2-Ethoxyethanol" EXACT [KEGG COMPOUND:]
synonym: "2-ETHOXYETHANOL" EXACT [PDBeChem:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46789

[Term]
id: CHEBI:46790
name: 2-methoxyethanol
alt_id: CHEBI:19677
alt_id: CHEBI:44217
def: "A hydroxyether that has formula C3H8O2." []
synonym: "methyl oxitol" RELATED [ChemIDplus:]
synonym: "HOCH2CH2OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxy-2-methoxyethane" RELATED [ChemIDplus:]
synonym: "beta-methoxyethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl cellosolve" RELATED [ChemIDplus:]
synonym: "monomethyl ethylene glycol ether" RELATED [ChemIDplus:]
synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methoxy-1-ethanol" RELATED [ChemIDplus:]
synonym: "3-oxa-1-butanol" RELATED [ChemIDplus:]
synonym: "2-hydroxyethyl methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "2-METHOXYETHANOL" EXACT [PDBeChem:]
synonym: "C3H8O2" RELATED FORMULA [ChEBI:]
synonym: "COCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNWFRZJHXBZDAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46789

[Term]
id: CHEBI:46791
name: methoxymethanol
def: "A hydroxyether that has formula C2H6O2." []
synonym: "methoxymethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6O2" RELATED FORMULA [ChEBI:]
synonym: "COCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHWYCFISAQVCCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46789

[Term]
id: CHEBI:46792
name: hydroxypolyether
is_a: CHEBI:46789
is_a: CHEBI:46774

[Term]
id: CHEBI:41323
name: tetraethylene glycol monooctyl ether
def: "A hydroxypolyether that has formula C16H34O5." []
synonym: "(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE" RELATED [PDBeChem:]
synonym: "3,6,9,12-tetraoxaicosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraethylene glycol monoctyl ether" RELATED [ChemIDplus:]
synonym: "3,6,9,12-tetraoxaeicosan-1-ol" RELATED [ChemIDplus:]
synonym: "C16H34O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEOZZFHAVXYAMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:44752
name: hexaethylene glycol monomethyl ether
def: "A hydroxypolyether that has formula C13H28O7." []
synonym: "2,5,8,11,14,17-hexaoxanonadecan-19-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexaethylene glycol monomethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "2,5,8,11,14,17-HEXAOXANONADECAN-19-OL" RELATED [PDBeChem:]
synonym: "C13H28O7" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHHGCKHKTAJLOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:44817
name: heptacosaethylene glycol monomethyl ether
def: "A hydroxypolyether that has formula C55H112O28." []
synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL" RELATED [PDBeChem:]
synonym: "C55H112O28" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISGUIIHZEJGUGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:46793
name: poly(ethylene glycol)
alt_id: CHEBI:53230
def: "A polymer composed of repeating ethyleneoxy units." []
synonym: "PEG" RELATED [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-ethanediol homopolymer" RELATED [ChemIDplus:]
synonym: "Polyaethylenglykole" RELATED [ChEBI:]
synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene glycol homopolymer" RELATED [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyethylene glycol" RELATED [ChemIDplus:]
synonym: "Macrogol" RELATED [ChemIDplus:]
synonym: "alpha,omega-hydroxypoly(ethylene oxide)" RELATED [NIST Chemistry WebBook:]
synonym: "polyethylene glycols" RELATED [ChEBI:]
synonym: "ethylene glycol polymer" RELATED [ChemIDplus:]
synonym: "polyethylene glycol" RELATED [ChEBI:]
synonym: "Glycols, polyethylene" RELATED [ChemIDplus:]
synonym: "Polyaethylenglykol" RELATED [ChEBI:]
synonym: "polyoxyethylene" RELATED [SUBMITTER:]
synonym: "poly(ethyleneoxide)" RELATED [SUBMITTER:]
synonym: "PEG" RELATED [ChEBI:]
synonym: "PEO" RELATED [SUBMITTER:]
synonym: "poly(oxyethylene)" RELATED [SUBMITTER:]
synonym: "polyethylene oxide" RELATED [SUBMITTER:]
synonym: "POE" RELATED [SUBMITTER:]
synonym: "(C2H4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:39524
name: dodecaethylene glycol
def: "A poly(ethylene glycol) that has formula C24H50O13." []
synonym: "DODECAETHYLENE GLYCOL" EXACT [PDBeChem:]
synonym: "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H50O13" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRZXKWFJEFFURH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:39784
name: nonaethylene glycol
def: "A poly(ethylene glycol) that has formula C18H38O10." []
synonym: "3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "NONAETHYLENE GLYCOL" EXACT [PDBeChem:]
synonym: "C18H38O10" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZUUTMGDONTGTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:46859
name: polidocanol
alt_id: CHEBI:34927
alt_id: CHEBI:41445
def: "A hydroxypolyether that has formula C30H62O10." []
synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonaethylene glycol monododecyl ether" RELATED [KEGG COMPOUND:]
synonym: "Polidocanol" EXACT [KEGG COMPOUND:]
synonym: "DODECYL NONA ETHYLENE GLYCOL ETHER" RELATED [PDBeChem:]
synonym: "C30H62O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONJQDTZCDSESIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:59168
name: nonaethylene glycol monomethyl ether
def: "Nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy." []
synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-methyl-nonaethyleneglycol" RELATED [ChEBI:]
synonym: "C19H40O10" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVHAVLIDQNWEKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:44920
name: tetraethylene glycol
def: "A poly(ethylene glycol) that has formula C8H18O5." []
synonym: "3,6,9-trioxaundecane-1,11-diol" RELATED [ChemIDplus:]
synonym: "3,6,9-trioxaundecan-1,11-diol" RELATED [NIST Chemistry WebBook:]
synonym: "PEG-4" RELATED [NIST Chemistry WebBook:]
synonym: "TETRAETHYLENE GLYCOL" EXACT [PDBeChem:]
synonym: "2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O5" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHCKJMYHZGTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:39631
name: pentaethylene glycol
def: "A poly(ethylene glycol) that has formula C10H22O6." []
synonym: "PENTAETHYLENE GLYCOL" EXACT [PDBeChem:]
synonym: "3,6,9,12-tetraoxatetradecane-1,14-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO[CH2CH2O]5H" RELATED [NIST Chemistry WebBook:]
synonym: "C10H22O6" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLFNLZLINWHATN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:49793
name: hexaethylene glycol
alt_id: CHEBI:44878
alt_id: CHEBI:49792
def: "A poly(ethylene glycol) that has formula C12H26O7." []
synonym: "3,6,9,12,15-pentaoxaheptadecane-1,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexagol" RELATED [NIST Chemistry WebBook:]
synonym: "hexaoxyethylene glycol" RELATED [ChemIDplus:]
synonym: "HEXAETHYLENE GLYCOL" EXACT [PDBeChem:]
synonym: "PEG-6" RELATED [ChemIDplus:]
synonym: "C12H26O7" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIRDTKBZINWQAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:46795
name: heptacosaethylene glycol
def: "A poly(ethylene glycol) that has formula C54H110O28." []
synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaoxaoctacontane-1,80-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H110O28" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROBWXMBKZRGUGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:46798
name: tetratriacontaethylene glycol
def: "A poly(ethylene glycol) that has formula C68H138O35." []
synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxahenhectane-1,101-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H138O35" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H138O35/c69-1-3-71-5-7-73-9-11-75-13-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-65-67-103-68-66-102-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-18-78-16-14-76-12-10-74-8-6-72-4-2-70/h69-70H,1-68H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPOKBDAASNIQMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:39558
name: tetratriacontaethylene glycol monomethyl ether
def: "The hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy." []
synonym: "POLYETHYLENE GLYCOL (N=34)" RELATED [PDBeChem:]
synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101-tetratriacontaoxatrihectan-103-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C69H140O35" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUYXVWGKCKTUMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:44794
name: octaethylene glycol
def: "A poly(ethylene glycol) that has formula C16H34O9." []
synonym: "3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL" RELATED [PDBeChem:]
synonym: "C16H34O9" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLZWNFNQMJAZGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:41527
name: octaethyleneglycol monododecyl ether
def: "The hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy." []
synonym: "3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-dodecyl octaethylene glycol monoether" RELATED [ChemIDplus:]
synonym: "dodecyloctaethyleneglycol monoether" RELATED [ChemIDplus:]
synonym: "O-DODECANYL OCTAETHYLENE GLYCOL" RELATED [PDBeChem:]
synonym: "Octaethyleneglycol-dodecylmonoether" RELATED [ChemIDplus:]
synonym: "Octaethyleneglycol monododecyl ether" EXACT [ChemIDplus:]
synonym: "C28H58O9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYELLDKEOUKVIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:44748
name: heptaethylene glycol
def: "A poly(ethylene glycol) that has formula C14H30O8." []
synonym: "3,6,9,12,15,18-hexaoxaeicosane-1,20-diol" RELATED [NIST Chemistry WebBook:]
synonym: "Heptaethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL" RELATED [PDBeChem:]
synonym: "3,6,9,12,15,18-hexaoxaicosane-1,20-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H30O8" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPJRQAIZZQMSCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:44926
name: triethylene glycol
def: "A poly(ethylene glycol) that has formula C6H14O4." []
synonym: "2,2'-[ethane-1,2-diylbis(oxy)]diethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-ethylenedioxybis(ethanol)" RELATED [ChemIDplus:]
synonym: "1,2-bis(2-hydroxyethoxy)ethane" RELATED [ChemIDplus:]
synonym: "Triethylenglykol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-ethylenedioxydiethanol" RELATED [ChemIDplus:]
synonym: "di-beta-hydroxyethoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "Triethylene glycol" EXACT [ChemIDplus:]
synonym: "2-[2-(2-hydroxyethoxy)ethoxy]ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "TEG" RELATED [ChemIDplus:]
synonym: "2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL" RELATED [PDBeChem:]
synonym: "3,6-dioxaoctane-1,8-diol" RELATED [NIST Chemistry WebBook:]
synonym: "C6H14O4" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIBGPFATKBEMQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:46801
name: undecaethylene glycol
def: "A poly(ethylene glycol) that has formula C22H46O12." []
synonym: "3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H46O12" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSVXZQVXSXSQRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:46550
name: decaethylene glycol
def: "A poly(ethylene glycol) that has formula C20H42O11." []
synonym: "Polyethylene glycol 500" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene (10)" RELATED [ChemIDplus:]
synonym: "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL" RELATED [PDBeChem:]
synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEG-10" RELATED [ChemIDplus:]
synonym: "C20H42O11" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTPCFIHYWYONMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53360
name: poly(ethylene glycol) methyl ether methacrylate
def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus." []
synonym: "alpha-(methacryloyloxy)-omega-methylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEG-MEM" RELATED [SUBMITTER:]
synonym: "PEGMEM" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol)methyl ether methacrylate" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol)methylether methacrylate" RELATED [SUBMITTER:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53378
name: poly(ethylene glycol dimethacrylate)
def: "A poly(ethylene glycol) compound terminated with methacrylate groups." []
synonym: "Ethylene glycol dimethacrylate homopolymer" RELATED [ChemIDplus:]
synonym: "poly (ethylene glycol) dimethacrylate" RELATED [SUBMITTER:]
synonym: "PEG-DMA" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol dimethacrylate)" EXACT [SUBMITTER:]
synonym: "poly(ethyleneglycol dimethacrylate)" RELATED [SUBMITTER:]
synonym: "Poly(ethylene glycol dimethacrylate)" EXACT [ChemIDplus:]
synonym: "poly(ethylene glycol) dimethacrylate" RELATED [SUBMITTER:]
synonym: "alpha-(methacryloyloxy)-omega-methacryloylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethylene glycol dimethacrylate" RELATED [SUBMITTER:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53379
name: poly(ethylene glycol diacrylate)
def: "A poly(ethylene glycol) compound terminated with acrylate groups." []
synonym: "poly(ethyleneglycol) diacrylate" RELATED [SUBMITTER:]
synonym: "poly(ethyleneglycol diacrylate)" RELATED [SUBMITTER:]
synonym: "PEG-DA" RELATED [SUBMITTER:]
synonym: "poly(ethyleneglycoldiacrylate)" RELATED [SUBMITTER:]
synonym: "alpha-(acryloyloxy)-omega-acryloylpoly(ethyleneoxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethyleneglycol diacrylate" RELATED [SUBMITTER:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53422
name: polysorbate
def: "A polymer composed of PEG-ylated sorbitan [2-(1,2-dihydroxyethyl)tetrahydrofuran-3,4-diol] with a single terminal is capped by a fatty acyl group" []
synonym: "polysorbates" RELATED [SUBMITTER:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53423
name: polysorbate 40
def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 40 and a single terminal is capped by a dodecanoyl group." []
synonym: "Polysorbate" RELATED INN [KEGG DRUG:]
synonym: "Polysorbate 40" RELATED INN [ChemIDplus:]
synonym: "Tween 40" RELATED [SUBMITTER:]
is_a: CHEBI:53422

[Term]
id: CHEBI:53424
name: polysorbate 20
def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 and a single terminal is capped by a dodecanoyl group." []
synonym: "Polysorbate 20" RELATED INN [ChemIDplus:]
synonym: "Polysorbate" RELATED INN [KEGG DRUG:]
synonym: "Tween 20" RELATED [SUBMITTER:]
synonym: "Polyoxyethylene sorbitan monolaurate" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene (20) sorbitan monolaurate" RELATED [ChemIDplus:]
is_a: CHEBI:53422

[Term]
id: CHEBI:53425
name: polysorbate 60
def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 60 and a single terminal is capped by a dodecanoyl group." []
synonym: "Polysorbate 60" RELATED INN [ChemIDplus:]
synonym: "Polyoxyethylene (60) sorbitan monostearate" RELATED [ChemIDplus:]
synonym: "Polysorbate" RELATED INN [KEGG DRUG:]
synonym: "Tween 60" RELATED [SUBMITTER:]
synonym: "PEG-60 Sorbitan stearate" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene sorbitan monostearate" RELATED [ChemIDplus:]
is_a: CHEBI:53422

[Term]
id: CHEBI:53426
name: polysorbate 80
def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 80 and a single terminal is capped by an oleoyl group." []
synonym: "Polyoxyethylene sorbitan monooleate" RELATED [ChemIDplus:]
synonym: "Polysorbate 80" RELATED INN [KEGG DRUG:]
synonym: "Polyethylene oxide sorbitan mono-oleate" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene sorbitan oleate" RELATED [ChemIDplus:]
synonym: "Glycol (polysorbate 80)" RELATED [ChemIDplus:]
synonym: "Tween 80" RELATED [SUBMITTER:]
is_a: CHEBI:53422

[Term]
id: CHEBI:53449
name: methoxypoly(ethylene glycol)
def: "A poly(ethylene glycol) terminated with a methyl group at one end." []
synonym: "MPEG" RELATED [SUBMITTER:]
synonym: "Polyethylene glycol methyl ether" RELATED [ChemIDplus:]
synonym: "Methoxy polyethylene glycol" RELATED [ChemIDplus:]
synonym: "Monomethoxypolyethylene glycol" RELATED [ChemIDplus:]
synonym: "alpha-hydro-omega-methoxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyethylene glycol monomethyl ether" RELATED [ChemIDplus:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53541
name: diamino-poly(ethylene glycol)
def: "A poly(ethylene glycol) terminated with -NH2 groups." []
synonym: "di-amino-PEG" RELATED [SUBMITTER:]
synonym: "alpha-amino-omega-(2-aminoethyl)poly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-amino-poly(ethylene glycol)" RELATED [SUBMITTER:]
synonym: "diamino-PEG" RELATED [SUBMITTER:]
synonym: "InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXVUZYLYWKWJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:9750
name: Triton X-100
def: "A poly(ethylene glycol) terminated with a 4-(2,4,4-trimethylpentan-3-yl) phenyl group at one end." []
synonym: "Octoxynol 9" RELATED [KEGG DRUG:]
synonym: "4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene mono(octylphenyl) ether" RELATED [KEGG DRUG:]
synonym: "octoxinol" RELATED INN [KEGG DRUG:]
synonym: "4-tert-Octylphenyl peg ether" RELATED [ChemIDplus:]
synonym: "Peg (p-(1,1,3,3-tetramethylbutyl)phenyl) ether" RELATED [ChemIDplus:]
synonym: "Poly(oxyethylene)-p-tert-octylphenyl ether" RELATED [ChemIDplus:]
synonym: "Polyethylene glycol mono(p-tert-octylphenyl) ether" RELATED [ChemIDplus:]
synonym: "Peg 4-isooctylphenyl ether" RELATED [ChemIDplus:]
synonym: "Polyethylene glycol mono(p-(1,1,3,3-tetramethylbutyl)phenyl) ether" RELATED [ChemIDplus:]
synonym: "octoxinolum" RELATED INN [ChemIDplus:]
synonym: "Peg 4-tert-octylphenyl ether" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether" RELATED [ChemIDplus:]
synonym: "C16H26O2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYCQQPHGFMYQCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53709
name: poly(ethylene glycol monomethacrylate)
def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a hydroxyl group at the omega-terminus." []
synonym: "poly(ethylene glycol methacrylate)" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol) methacrylate" RELATED [ChEBI:]
synonym: "PEG-MA" RELATED [SUBMITTER:]
synonym: "polyethylene glycol methacrylate" RELATED [SUBMITTER:]
synonym: "alpha-methacryloyl-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53774
name: tergitol
def: "A polymer consisting of nonylbenzene with a poly(ethylene glycol) moiety attached at position 4." []
synonym: "alpha-(4-nonylphenyl)-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUXGUCNZFCVULO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46793

[Term]
id: CHEBI:53775
name: tergitol NP-9
def: "A tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4." []
synonym: "Nonylphenol octa(oxyethylene) ethanol" RELATED [ChemIDplus:]
synonym: "Polyoxyethylene (9) nonyl phenyl ether" RELATED [ChemIDplus:]
synonym: "Nonoxynol 9" RELATED [KEGG DRUG:]
synonym: "26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonaethylene glycol mono(nonylphenyl) ether" RELATED [ChemIDplus:]
synonym: "Tergitol NP9" RELATED [SUBMITTER:]
synonym: "p-Nonylphenyl polyethylene glycol ether" RELATED [KEGG DRUG:]
synonym: "PEG-9 Nonyl phenyl ether" RELATED [ChemIDplus:]
synonym: "26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" RELATED [ChemIDplus:]
synonym: "Nonaethylene glycol nonylphenyl ether" RELATED [ChemIDplus:]
synonym: "C33H60O10" RELATED FORMULA [ChEBI:]
synonym: "C15H24O(C2H4O)9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBWNMEQMRUMQSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53774

[Term]
id: CHEBI:53262
name: poly(propylene glycol) macromolecule
def: "A macromolecule composed of repeating propyleneoxy units." []
synonym: "Propylene oxide, propylene glycol polymer" RELATED [ChemIDplus:]
synonym: "Poly(propylene oxide)" RELATED [ChemIDplus:]
synonym: "Polypropylene glycol" RELATED [ChemIDplus:]
synonym: "Polyoxypropylene glycol" RELATED [ChemIDplus:]
synonym: "PPO" RELATED [SUBMITTER:]
synonym: "polypropylene glycol" RELATED [SUBMITTER:]
synonym: "Polyoxypropylene" RELATED [ChemIDplus:]
synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" RELATED [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly[oxy(1-methylethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(propylene oxide)" RELATED [SUBMITTER:]
synonym: "Propylene oxide homopolymer" RELATED [ChemIDplus:]
synonym: "PPG" RELATED [SUBMITTER:]
synonym: "polypropylene oxide" RELATED [SUBMITTER:]
synonym: "poly(propylene glycol)" RELATED [ChEBI:]
synonym: "Methyloxirane homopolymer" RELATED [ChemIDplus:]
synonym: "(C3H6O)nH2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46792
is_a: CHEBI:53223

[Term]
id: CHEBI:61615
name: poly(propylene glycol) polymer
def: "A poly(ether) polymer, composed of poly(propylene glycol) macromolecules." []
synonym: "Poly(propylene oxide)" RELATED [ChEBI:]
synonym: "polypropylene glycol" RELATED [ChEBI:]
synonym: "Propylene oxide homopolymer" RELATED [ChEBI:]
synonym: "PPO" RELATED [ChEBI:]
synonym: "Methyloxirane homopolymer" RELATED [ChEBI:]
synonym: "Polypropylene glycol" RELATED [ChEBI:]
synonym: "Polyoxypropylene" RELATED [ChEBI:]
synonym: "Polyoxypropylene glycol" RELATED [ChEBI:]
synonym: "poly(propylene oxide)" RELATED [ChEBI:]
synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" RELATED [ChEBI:]
synonym: "poly(propylene glycol)" RELATED [ChEBI:]
synonym: "polypropylene oxide" RELATED [ChEBI:]
synonym: "Propylene oxide, propylene glycol polymer" RELATED [ChEBI:]
synonym: "PPG" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:63049
name: pentaerythritol ethoxylate (3/4 EO/OH)
def: "A hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins." []
synonym: "C5H12O4.(C2H4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46792

[Term]
id: CHEBI:46807
name: diethylene glycol
alt_id: CHEBI:34700
alt_id: CHEBI:44774
def: "A hydroxyether that has formula C4H10O3." []
synonym: "2,2'-oxybisethanol" RELATED [ChemIDplus:]
synonym: "2-(2-hydroxyethoxy)ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxydiethyl ether" RELATED [ChemIDplus:]
synonym: "beta,beta'-dihydroxydiethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "Diethylenglykol" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxyethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "bis(beta-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:]
synonym: "bis(2-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:]
synonym: "Diethylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,5-Dihydroxy-3-oxapentane" RELATED [KEGG COMPOUND:]
synonym: "2,2'-Oxydiethanol" RELATED [KEGG COMPOUND:]
synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DI(HYDROXYETHYL)ETHER" RELATED [PDBeChem:]
synonym: "C4H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTHSVFCYNBDYFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46789

[Term]
id: CHEBI:5818
name: hydroxyzine
def: "A hydroxyether that has formula C21H27ClN2O2." []
synonym: "hydroxyzinum" RELATED INN [ChemIDplus:]
synonym: "hidroxizina" RELATED INN [ChemIDplus:]
synonym: "Hydroxine" RELATED [ChemIDplus:]
synonym: "Hydroxyzine" EXACT [KEGG COMPOUND:]
synonym: "Hydroxizinum" RELATED [ChemIDplus:]
synonym: "Hydroxizine" RELATED [ChemIDplus:]
synonym: "Hydroxycine" RELATED [ChemIDplus:]
synonym: "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyzine" RELATED INN [ChemIDplus:]
synonym: "Hydroxyzin" RELATED [ChemIDplus:]
synonym: "Hychotine" RELATED [ChemIDplus:]
synonym: "C21H27ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:36683
is_a: CHEBI:46789

[Term]
id: CHEBI:41037
name: 5-benzyl-1-(2-hydroxyethoxymethyl)uracil
def: "A pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5." []
synonym: "5-benzylacyclouridine" RELATED [ChEBI:]
synonym: "BAU" RELATED [ChEBI:]
synonym: "5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:46789
is_a: CHEBI:38337

[Term]
id: CHEBI:39579
name: 5-benzyloxybenzylacyclouridine
synonym: "OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSXNPJKDZKLDET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:59859
is_a: CHEBI:46789

[Term]
id: CHEBI:48837
name: cycloalkenylalkanol
def: "A cycloalkenylalkanol is an alkanol substituted with a cycloalkenyl group." []
synonym: "cycloalkenylalkanols" RELATED [ChEBI:]
synonym: "cycloalkenylalkanol" EXACT [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:48836
name: cyclohexenylalkanol
def: "A cyclohexenylalkanol is an alkanol substituted with a cyclohexenyl group." []
synonym: "cyclohexenylalkanol" EXACT [ChEBI:]
synonym: "Cyclohexenylalkanol compounds" RELATED [Patent:]
synonym: "cyclohexenylalkanols" RELATED [ChEBI:]
is_a: CHEBI:48837

[Term]
id: CHEBI:48699
name: 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol
def: "A cyclohexenylalkanol that has formula C17H28O." []
synonym: "2-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:]
synonym: "2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKPMYXNNCIXWPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48696
name: 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol
def: "A cyclohexenylalkanol that has formula C17H28O." []
synonym: "2-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:]
synonym: "2-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDECBIMWSQLJGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48692
name: [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol
def: "A cyclohexenylalkanol that has formula C15H24O." []
synonym: "[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:]
synonym: "[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCC(CO)CC2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQIOPWXEFQXMSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48693
name: [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol
def: "A cyclohexenylalkanol that has formula C15H24O." []
synonym: "[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCCC(CO)C2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFCYPFZTEOKUDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48682
name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol
def: "A cyclohexenylalkanol that has formula C16H26O." []
synonym: "1-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:]
synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPPFYUIXLQODFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48685
name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol
def: "A cyclohexenylalkanol that has formula C16H26O." []
synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:]
synonym: "C16H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKFBUXJYSHZSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:48836
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:2571
name: aliphatic alcohol
is_a: CHEBI:30879

[Term]
id: CHEBI:50584
name: alkyl alcohol
alt_id: CHEBI:50581
alt_id: CHEBI:22937
is_a: CHEBI:2571

[Term]
id: CHEBI:46645
name: isobutanol
def: "An alkyl alcohol that has formula C4H10O." []
synonym: "IBA" RELATED [NIST Chemistry WebBook:]
synonym: "isobutyl alcohol" RELATED [ChemIDplus:]
synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutanol" EXACT [ChemIDplus:]
synonym: "i-Butanol" RELATED [NIST Chemistry WebBook:]
synonym: "i-Butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-1-propanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylpropanol" RELATED [NIST Chemistry WebBook:]
synonym: "isopropylcarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "iso-C4H9OH" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxymethylpropane" RELATED [ChemIDplus:]
synonym: "iso-butyl alcohol" RELATED [ChemIDplus:]
synonym: "Isobutylalkohol" RELATED [NIST Chemistry WebBook:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30363
is_a: CHEBI:15734
is_a: CHEBI:50584

[Term]
id: CHEBI:17790
name: methanol
alt_id: CHEBI:14588
alt_id: CHEBI:44553
alt_id: CHEBI:25227
alt_id: CHEBI:6816
alt_id: CHEBI:44080
def: "The simplest aliphatic alcohol, comprising a methyl and an alcohol group." []
synonym: "CH3OH" RELATED [ChEBI:]
synonym: "carbinol" RELATED [ChemIDplus:]
synonym: "wood naphtha" RELATED [ChemIDplus:]
synonym: "methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "MeOH" RELATED [ChEBI:]
synonym: "Methylalkohol" RELATED [NIST Chemistry WebBook:]
synonym: "wood alcohol" RELATED [ChemIDplus:]
synonym: "wood spirit" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Methanol" EXACT [KEGG COMPOUND:]
synonym: "METHANOL" EXACT [PDBeChem:]
synonym: "CH4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O/c1-2/h2H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50584
relationship: is_conjugate_acid_of CHEBI:52090
is_a: CHEBI:15734

[Term]
id: CHEBI:24712
name: hydroxymethyl group
synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "serine side-chain" RELATED [ChEBI:]
synonym: "-CH3-OH" RELATED [IUPAC:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:44520
name: methoxy group
alt_id: CHEBI:30783
alt_id: CHEBI:44519
synonym: "methoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OMe" RELATED [IUPAC:]
synonym: "CH3-O-" RELATED [IUPAC:]
synonym: "METHOXY GROUP" EXACT [PDBeChem:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22338

[Term]
id: CHEBI:16236
name: ethanol
alt_id: CHEBI:42377
alt_id: CHEBI:30878
alt_id: CHEBI:4879
alt_id: CHEBI:30880
alt_id: CHEBI:14222
alt_id: CHEBI:23978
alt_id: CHEBI:44594
def: "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group." []
synonym: "etanol" RELATED [ChEBI:]
synonym: "1-hydroxyethane" RELATED [ChemIDplus:]
synonym: "alcool ethylique" RELATED [ChemIDplus:]
synonym: "Aethylalkohol" RELATED [ChemIDplus:]
synonym: "spiritus vini" RELATED [ChEBI:]
synonym: "C2H5OH" RELATED [ChEBI:]
synonym: "ethanol" EXACT [ChEBI:]
synonym: "Alkohol" RELATED [ChemIDplus:]
synonym: "alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Aethanol" RELATED [ChemIDplus:]
synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alcohol etilico" RELATED [ChEBI:]
synonym: "EtOH" RELATED [ChemIDplus:]
synonym: "hydroxyethane" RELATED [ChemIDplus:]
synonym: "ETHANOL" EXACT [PDBeChem:]
synonym: "[CH2Me(OH)]" RELATED [MolBase:]
synonym: "Ethanol" EXACT [KEGG COMPOUND:]
synonym: "Ethyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Methylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "[OEtH]" RELATED [MolBase:]
synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:50584
relationship: is_conjugate_acid_of CHEBI:52092
is_a: CHEBI:23982

[Term]
id: CHEBI:42241
name: ethoxy group
synonym: "ETHYLOXY GROUP" RELATED [PDBeChem:]
synonym: "ethoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-O-" RELATED [IUPAC:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22338

[Term]
id: CHEBI:44730
name: 2-hydroxyethyl group
synonym: "-CH2-CH2-OH" RELATED [IUPAC:]
synonym: "2-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROXYETHYL GROUP" RELATED [PDBeChem:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:42330
name: 2,2,2-trifluoroethanol
alt_id: CHEBI:42324
alt_id: CHEBI:30090
def: "A fluoroalcohol that has formula C2H3F3O." []
synonym: "2,2,2-trifluoroethyl alcohol" RELATED [ChemIDplus:]
synonym: "TFE" RELATED [ChemIDplus:]
synonym: "TRIFLUOROETHANOL" RELATED [PDBeChem:]
synonym: "2,2,2-trifluoroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3CH2OH" RELATED [ChEBI:]
synonym: "beta,beta,beta-trifluoroethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "C2H3F3O" RELATED FORMULA [ChEBI:]
synonym: "OCC(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47852

[Term]
id: CHEBI:39832
name: methoxyethane
def: "An ether that has formula C3H8O." []
synonym: "METHOXYETHANE" EXACT [PDBeChem:]
synonym: "1-methoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "methyl ethyl ether" RELATED [ChemIDplus:]
synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "Methylaethylaether" RELATED [ChEBI:]
synonym: "Aethylmethylaether" RELATED [ChEBI:]
synonym: "ethyl methyl ether" RELATED [PDBeChem:]
synonym: "Methoxyethan" RELATED [ChEBI:]
synonym: "C3H8O" RELATED FORMULA [ChEBI:]
synonym: "CCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:6015
name: isoflurane
def: "An organofluorine compound that has formula C3H2ClF5O." []
synonym: "isoflurano" RELATED INN [ChemIDplus:]
synonym: "Aerrane" RELATED BRAND_NAME [DrugBank:]
synonym: "Forene" RELATED BRAND_NAME [DrugBank:]
synonym: "Isoflurane" EXACT [KEGG COMPOUND:]
synonym: "Ethane" RELATED BRAND_NAME [DrugBank:]
synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoflurane" RELATED INN [ChemIDplus:]
synonym: "isofluranum" RELATED INN [ChemIDplus:]
synonym: "Forane" RELATED BRAND_NAME [DrugBank:]
synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)OC(Cl)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:4792
name: enflurane
def: "An organofluorine compound that has formula C3H2ClF5O." []
synonym: "Ethrane" RELATED [ChemIDplus:]
synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" RELATED [ChEBI:]
synonym: "Efrane" RELATED [ChemIDplus:]
synonym: "Enflurane" EXACT [KEGG COMPOUND:]
synonym: "Methylflurether" RELATED [ChemIDplus:]
synonym: "Alyrane" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)OC(F)(F)C(F)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:4445
name: desflurane
def: "An organofluorine compound that has formula C3H2F6O." []
synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:]
synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [ChemIDplus:]
synonym: "Suprane" RELATED [ChemIDplus:]
synonym: "Desflurane" EXACT [KEGG COMPOUND:]
synonym: "C3H2F6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)OC(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38874
name: (R)-desflurane
def: "A desflurane that has formula C3H2F6O." []
synonym: "(2R)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "difluoromethyl (1R)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:]
synonym: "C3H2F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)O[C@H](F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4445

[Term]
id: CHEBI:38875
name: (S)-desflurane
def: "A desflurane that has formula C3H2F6O." []
synonym: "(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "difluoromethyl (1S)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:]
synonym: "C3H2F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)O[C@@H](F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4445

[Term]
id: CHEBI:50098
name: 2-hydrazinoethanol
def: "A hydrazine that has formula C2H8N2O." []
synonym: "2-Hydroxyethylhydrazine" RELATED [ChemIDplus:]
synonym: "2-Hydrazinoethyl alcohol" RELATED [ChemIDplus:]
synonym: "2-hydrazinylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxyethylhydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:]
synonym: "1-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:]
synonym: "Omaflora" RELATED [ChemIDplus:]
synonym: "Ethanolhydrazine" RELATED [ChemIDplus:]
synonym: "C2H8N2O" RELATED FORMULA [ChemIDplus:]
synonym: "NNCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBHCABUWWQUMAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24631

[Term]
id: CHEBI:44884
name: pentan-1-ol
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "n-Amylalkohol" RELATED [ChemIDplus:]
synonym: "Amylalkohol" RELATED [ChEBI:]
synonym: "primary amyl alcohol" RELATED [ChemIDplus:]
synonym: "Pentylalkohol" RELATED [ChEBI:]
synonym: "n-C5H11OH" RELATED [NIST Chemistry WebBook:]
synonym: "alcool amylique" RELATED [ChemIDplus:]
synonym: "amylol" RELATED [ChemIDplus:]
synonym: "n-pentyl alcohol" RELATED [ChemIDplus:]
synonym: "n-butylcarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "butylcarbinol" RELATED [ChemIDplus:]
synonym: "1-pentol" RELATED [NIST Chemistry WebBook:]
synonym: "amyl alcohol, normal" RELATED [ChemIDplus:]
synonym: "n-amyl alcohol" RELATED [ChemIDplus:]
synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-pentan-1-ol" RELATED [ChemIDplus:]
synonym: "pentyl alcohol" RELATED [ChemIDplus:]
synonym: "pentanol-1" RELATED [ChemIDplus:]
synonym: "1-pentyl alcohol" RELATED [ChemIDplus:]
synonym: "PENTAN-1-OL" EXACT [PDBeChem:]
synonym: "1-pentanol" RELATED [NIST Chemistry WebBook:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50584
is_a: CHEBI:15734

[Term]
id: CHEBI:15837
name: isoamylol
alt_id: CHEBI:11855
alt_id: CHEBI:43359
alt_id: CHEBI:1597
alt_id: CHEBI:20125
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "Iso-amylalkohol" RELATED [ChemIDplus:]
synonym: "alcool isoamylique" RELATED [ChemIDplus:]
synonym: "2-methyl-4-butanol" RELATED [ChemIDplus:]
synonym: "isopentan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "isopentanol" RELATED [ChemIDplus:]
synonym: "isobutylcarbinol" RELATED [ChemIDplus:]
synonym: "primary isoamyl alcohol" RELATED [ChemIDplus:]
synonym: "3-methyl-1-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "i-amyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Isopentylalkohol" RELATED [ChEBI:]
synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoamylol" EXACT [ChemIDplus:]
synonym: "1-HYDROXY-3-METHYLBUTANE" RELATED [PDBeChem:]
synonym: "Isoamyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "3-Methylbutanol" RELATED [KEGG COMPOUND:]
synonym: "Isopentyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30362
is_a: CHEBI:15734
is_a: CHEBI:50584

[Term]
id: CHEBI:28885
name: butan-1-ol
alt_id: CHEBI:39632
alt_id: CHEBI:22936
alt_id: CHEBI:612
def: "A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group." []
synonym: "1-butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "BuOH" RELATED [IUPAC:]
synonym: "n-butan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "propyl carbinol" RELATED [ChemIDplus:]
synonym: "n-Butylalkohol" RELATED [ChEBI:]
synonym: "n-butyl alcohol" RELATED [ChemIDplus:]
synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxybutane" RELATED [NIST Chemistry WebBook:]
synonym: "1-BUTANOL" RELATED [PDBeChem:]
synonym: "1-Butanol" RELATED [KEGG COMPOUND:]
synonym: "n-Butanol" RELATED [KEGG COMPOUND:]
synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:50584

[Term]
id: CHEBI:48945
name: 2-methylbutan-1-ol
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "2-methyl butanol-1" RELATED [ChemIDplus:]
synonym: "2-methyl-n-butanol" RELATED [ChemIDplus:]
synonym: "methyl-2-butan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST Chemistry WebBook:]
synonym: "sec-butylcarbinol" RELATED [ChemIDplus:]
synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus:]
synonym: "2-methyl-1-butanol" RELATED [ChemIDplus:]
synonym: "primary active amyl alcohol" RELATED [ChemIDplus:]
synonym: "2-methylbutanol" RELATED [NIST Chemistry WebBook:]
synonym: "active amyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "active primary amyl alcohol" RELATED [ChemIDplus:]
synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30362
is_a: CHEBI:50584
is_a: CHEBI:15734

[Term]
id: CHEBI:50624
name: (R)-2-methylbutan-1-ol
def: "A 2-methylbutan-1-ol that has formula C5H12O." []
synonym: "(2R)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48945

[Term]
id: CHEBI:50625
name: (S)-2-methylbutan-1-ol
def: "A 2-methylbutan-1-ol that has formula C5H12O." []
synonym: "(S)-(-)-2-methyl-1-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-2-methyl-1-butanol" RELATED [ChemIDplus:]
synonym: "(2S)-2-methyl-1-butanol" RELATED [ChemIDplus:]
synonym: "(2S)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48945

[Term]
id: CHEBI:50582
name: alkenyl alcohol
def: "Any aliphatic alcohol in which the carbon chain contains one or more olefinic bonds." []
synonym: "hydroxyalkene" RELATED [ChEBI:]
synonym: "hydroxyalkenes" RELATED [ChEBI:]
synonym: "alkenyl alcohols" RELATED [ChEBI:]
is_a: CHEBI:2571

[Term]
id: CHEBI:16019
name: prenol
alt_id: CHEBI:20113
alt_id: CHEBI:14882
alt_id: CHEBI:8392
def: "An alkenyl alcohol that has formula C5H10O." []
synonym: "3-methylbut-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-2-buten-1-ol" RELATED [ChEBI:]
synonym: "Prenol" EXACT [KEGG COMPOUND:]
synonym: "3-Methyl-2-buten-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50582

[Term]
id: CHEBI:34118
name: oct-1-en-3-ol
def: "An alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2." []
synonym: "1-Octen-3-ol" RELATED [KEGG COMPOUND:]
synonym: "octene-1-ol-3" RELATED [NIST Chemistry WebBook:]
synonym: "vinyl hexanol" RELATED [NIST Chemistry WebBook:]
synonym: "1-vinylhexanol" RELATED [ChemIDplus:]
synonym: "mushroom alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "vinyl amyl carbinol" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-1-octene" RELATED [NIST Chemistry WebBook:]
synonym: "oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:46708
is_a: CHEBI:50582

[Term]
id: CHEBI:39932
name: (R)-oct-1-en-3-ol
def: "An oct-1-en-3-ol that has formula C8H16O." []
synonym: "1-OCTEN-3-OL" RELATED [PDBeChem:]
synonym: "(3R)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H](O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34118

[Term]
id: CHEBI:46735
name: (S)-oct-1-en-3-ol
def: "An oct-1-en-3-ol that has formula C8H16O." []
synonym: "(3S)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34118

[Term]
id: CHEBI:16697
name: indan-1-ol
alt_id: CHEBI:14436
alt_id: CHEBI:5891
alt_id: CHEBI:24788
def: "An alcohol that has formula C9H10O." []
synonym: "2,3-dihydro-1H-inden-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-indanol" RELATED [ChemIDplus:]
synonym: "1-hydroxyhydrindene" RELATED [NIST Chemistry WebBook:]
synonym: "Indan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIAPLDFPUUJILH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37911
is_a: CHEBI:30879
relationship: has_parent_hydride CHEBI:422620

[Term]
id: CHEBI:4912
name: etorphine
def: "A morphinane alkaloid that has formula C25H33NO4." []
synonym: "etorphine" RELATED INN [ChEBI:]
synonym: "19-Propylorvinol" RELATED [ChemIDplus:]
synonym: "etorphinum" RELATED INN [ChEBI:]
synonym: "2R-[(4R,4aR,7R,7aR,12bS,14R)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]pentan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydro-7-alpha-(1-(R)-hydroxy-1-methylbutyl)-O(sup 6)-methyl-6,14-endo-ethenomorphine" RELATED [ChemIDplus:]
synonym: "etorfina" RELATED INN [ChEBI:]
synonym: "7alpha-Etorphine" RELATED [ChemIDplus:]
synonym: "Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine" RELATED [ChemIDplus:]
synonym: "etorphine" RELATED INN [ChemIDplus:]
synonym: "7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine" RELATED [ChemIDplus:]
synonym: "C25H33NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45)[C@](C)(O)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33NO3/c1-5-9-22(2,27)18-15-23-10-11-25(18,28-4)21-24(23)12-13-26(3)19(23)14-16-7-6-8-17(29-21)20(16)24/h6-8,10-11,18-19,21,27H,5,9,12-15H2,1-4H3/t18-,19-,21-,22-,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRHQPCRIZNMZIZ-MASJHSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30879
is_a: CHEBI:25418

[Term]
id: CHEBI:48579
name: adamantanol
synonym: "adamantanols" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:40519
is_a: CHEBI:51339
is_a: CHEBI:30879

[Term]
id: CHEBI:48583
name: adamantane-1,4-diol
def: "An adamantanol that has formula C10H16O2." []
synonym: "adamantane-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C2CC3CC1CC(O)(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKWRHADVIQZRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48579

[Term]
id: CHEBI:23480
name: cyclohexanols
is_a: CHEBI:30879

[Term]
id: CHEBI:18099
name: cyclohexanol
alt_id: CHEBI:23471
alt_id: CHEBI:4013
alt_id: CHEBI:14051
alt_id: CHEBI:41739
def: "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols." []
synonym: "1-Cyclohexanol" RELATED [ChemIDplus:]
synonym: "Hydroxycyclohexane" RELATED [ChemIDplus:]
synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexyl alcohol" RELATED [ChemIDplus:]
synonym: "Hydrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "Cyclohexan-1-ol" RELATED [KEGG COMPOUND:]
synonym: "Hexalin" RELATED [KEGG COMPOUND:]
synonym: "Hexahydrophenol" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexanol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPXRVTGHNJAIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:23480

[Term]
id: CHEBI:59065
name: 3,3,5-trimethylcyclohexanol
def: "Cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position." []
synonym: "homomenthol" RELATED [NIST Chemistry WebBook:]
synonym: "3,3,5-trimethylcyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroisophorol" RELATED [ChemIDplus:]
synonym: "3,3,5-trimethyl-1-cyclohexanol" RELATED [NIST Chemistry WebBook:]
synonym: "C9H18O" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(O)CC(C)(C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRRVXFOKWJKTGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23480
is_a: CHEBI:35681

[Term]
id: CHEBI:46703
name: geosmin
synonym: "Geosmin" EXACT [ChemIDplus:]
synonym: "rel-(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:38863
is_a: CHEBI:33654
is_a: CHEBI:30879

[Term]
id: CHEBI:46702
name: (-)-geosmin
def: "The (-)-stereoisomer of geosmin, having 4S,4aS,8aR configuration." []
synonym: "octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol" RELATED [ChemIDplus:]
synonym: "(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol" RELATED [ChemIDplus:]
synonym: "Geosmin" RELATED [ChemIDplus:]
synonym: "(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,10-dimethyl-trans-decalol" RELATED [ChEBI:]
synonym: "C12H22O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC[C@@]2(C)CCCC[C@]12O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLPUXFOGCDVKGO-TUAOUCFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46703

[Term]
id: CHEBI:46705
name: (+)-geosmin
def: "A geosmin that has formula C12H22O." []
synonym: "(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLPUXFOGCDVKGO-GRYCIOLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46703

[Term]
id: CHEBI:35350
name: hydroxy steroid
alt_id: CHEBI:5814
alt_id: CHEBI:24748
synonym: "hydroxy steroids" RELATED [ChEBI:]
synonym: "Hydroxysteroid" RELATED [KEGG COMPOUND:]
synonym: "hydroxysteroids" RELATED [ChEBI:]
is_a: CHEBI:30879
is_a: CHEBI:35341

[Term]
id: CHEBI:26124
name: phytosteroid
synonym: "phytosteroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:22921
name: brassinosteroid
synonym: "brassinosteroids" RELATED [ChEBI:]
is_a: CHEBI:26124

[Term]
id: CHEBI:27722
name: 24-epi-brassinolide
alt_id: CHEBI:1308
alt_id: CHEBI:19808
def: "A 2alpha-hydroxy steroid that has formula C28H48O6." []
synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "24-epi-Brassinolide" EXACT [KEGG COMPOUND:]
synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:22921

[Term]
id: CHEBI:28277
name: brassinolide
alt_id: CHEBI:22920
alt_id: CHEBI:3169
def: "A 2alpha-hydroxy steroid that has formula C28H48O6." []
synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone" RELATED [IUPAC:]
synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Brassinolide" EXACT [KEGG COMPOUND:]
synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXVMHGVQKLDRKH-KNBKMWSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:22921

[Term]
id: CHEBI:20717
name: 6-deoxotyphasterol
def: "Typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize." []
synonym: "(22R,23R,24S)-5alpha-ergostane-3alpha,22,23-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxotyphasterol" EXACT [KEGG COMPOUND:]
synonym: "(3alpha,5alpha,22R,23R,24S)-ergostane-3,22,23-triol" RELATED [ChEBI:]
synonym: "C28H50O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPHVOXMMNSLJSF-DAWJDVIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15889
is_a: CHEBI:22921
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:36835

[Term]
id: CHEBI:59410
name: 3-epi-6-deoxocathasterone
def: "The 3-alpha-hydroxy epimer of 6-deoxocathasterone." []
synonym: "3-epi-6-Deoxocathasterone" EXACT [KEGG COMPOUND:]
synonym: "(22S,24R)-5alpha-ergostane-3alpha,22-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha,22S,24R)-ergostane-3,22-diol" RELATED [ChEBI:]
synonym: "C28H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHZKWZJLUNXOSN-LOCIZFEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:22921

[Term]
id: CHEBI:26118
name: phytoecdysteroid
synonym: "phytoecdysteroids" RELATED [ChEBI:]
is_a: CHEBI:26124

[Term]
id: CHEBI:26125
name: phytosterols
is_a: CHEBI:15889
is_a: CHEBI:26124

[Term]
id: CHEBI:27865
name: fucosterol
alt_id: CHEBI:24120
alt_id: CHEBI:5184
def: "A phytosterol that has formula C29H48O." []
synonym: "trans-24-Ethylidenecholesterol" RELATED [NIST Chemistry WebBook:]
synonym: "(24E)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "24E-ethylidene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:]
synonym: "Fucosterin" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-Stigmasta-5,24(28)-dien-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(24E)-24-n-Propylidenecholesterol" RELATED [ChemIDplus:]
synonym: "(3beta,24E)-stigmasta-5,24(28)-dien-ol" RELATED [ChEBI:]
synonym: "Fucosterol" EXACT [KEGG COMPOUND:]
synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(C(C)C)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSELKOCHBMDKEJ-JUGJNGJRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:15577
name: (24R,24(1)R)-fucosterol 24,24(1)-epoxide
alt_id: CHEBI:10853
alt_id: CHEBI:177
def: "An epoxide that has formula C29H48O2." []
synonym: "(24R,24(1)R)-24,24(1)-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:]
synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:]
synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:28604
name: isofucosterol
alt_id: CHEBI:24895
alt_id: CHEBI:6016
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:27693
name: sitosterol
alt_id: CHEBI:9170
alt_id: CHEBI:26692
synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [ChemIDplus:]
synonym: "alpha-Dihydrofucosterol" RELATED [ChemIDplus:]
synonym: "22,23-Dihydrostigmasterol" RELATED [ChemIDplus:]
synonym: "Nimbosterol" RELATED [ChemIDplus:]
synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [ChemIDplus:]
synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [ChemIDplus:]
synonym: "Triastonal" RELATED [ChemIDplus:]
synonym: "(-)-beta-Sitosterol" RELATED [ChemIDplus:]
synonym: "24alpha-Ethylcholesterol" RELATED [ChemIDplus:]
synonym: "Cupreol" RELATED [ChemIDplus:]
synonym: "Azuprostat" RELATED [ChemIDplus:]
synonym: "beta-Sitosterin" RELATED [ChemIDplus:]
synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Sitosterol" RELATED [KEGG COMPOUND:]
synonym: "Sitosterol" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZJWDPNRJALLNS-VJSFXXLFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:28824
name: phytosterol
alt_id: CHEBI:8195
alt_id: CHEBI:26774
def: "A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions." []
synonym: "stigmasta-5,22-dien-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,22E)-stigmasta-5,22-dien-3-ol" RELATED [HMDB:]
synonym: "poriferasterol" RELATED [HMDB:]
synonym: "beta-stigmasterol" RELATED [NIST Chemistry WebBook:]
synonym: "5,22-Cholestadien-24-ethyl-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "Phytosterol" EXACT [KEGG COMPOUND:]
synonym: "Stigmasterol" RELATED [KEGG COMPOUND:]
synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:16933
name: ergosterol
alt_id: CHEBI:42264
alt_id: CHEBI:14214
alt_id: CHEBI:4825
alt_id: CHEBI:23942
def: "A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group." []
synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN:]
synonym: "ERGOSTEROL" EXACT [PDBeChem:]
synonym: "Ergosterol" EXACT [KEGG COMPOUND:]
synonym: "Provitamin D2" RELATED [KEGG COMPOUND:]
synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNVPQKQSNYMLRS-APGDWVJJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:50403
is_a: CHEBI:26125

[Term]
id: CHEBI:52320
name: ergosterol ester
synonym: "ergosterol esters" RELATED [ChEBI:]
synonym: "C29H43O2R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:52377
name: ergosteryl oleate
def: "An ergosterol ester that has formula C46H76O2." []
synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H76O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVZNLLXLOKRQPH-NZIRWOIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52320

[Term]
id: CHEBI:52378
name: ergosteryl palmitoleate
def: "An ergosterol ester that has formula C44H72O2." []
synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H72O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNMORHVGYFUEDW-CPYZXPJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52320

[Term]
id: CHEBI:52973
name: ergosteryl 3-beta-D-glucoside
def: "The ergosterol analogue of a sterol 3-beta-D-glucoside." []
synonym: "(3beta,22E)-ergosta-5,7,22-trien-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H54O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKZPNGBJJJZJMI-GBLVNJONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37424

[Term]
id: CHEBI:23929
name: episterol
def: "A 9xi-episterol that has formula C28H46O." []
synonym: "(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:]
synonym: "5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:]
synonym: "C28H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTCAEOLDEYPGGE-JVAZTMFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26125
is_a: CHEBI:50403
is_a: CHEBI:50586
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:20565
name: 5-dehydroepisterol
is_a: CHEBI:15889

[Term]
id: CHEBI:52375
name: episteryl oleate
def: "An episterol ester that has formula C46H78O2." []
synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXTXUXMQBSJEQW-PIJZSGCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52393

[Term]
id: CHEBI:52376
name: episteryl palmitoleate
def: "An episterol ester that has formula C44H74O2." []
synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H74O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYZHHZICOBPDNN-ADJCQIKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52393

[Term]
id: CHEBI:17030
name: cycloartenol
alt_id: CHEBI:3995
alt_id: CHEBI:20841
alt_id: CHEBI:14044
def: "A phytosterol that has formula C30H50O." []
synonym: "9beta,19-cyclolanost-24-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cycloartenol" EXACT [KEGG COMPOUND:]
synonym: "9beta,19-Cyclo-24-lanosten-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H](C(C)CCC=C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONQRKEUAIJMULO-SPBTXPORSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20265
is_a: CHEBI:25872
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:19813
name: 24-methylenecycloartenol
is_a: CHEBI:26125

[Term]
id: CHEBI:23454
name: cycloaudenol
is_a: CHEBI:26125
is_a: CHEBI:25872
is_a: CHEBI:35348

[Term]
id: CHEBI:16653
name: cycloeucalenol
alt_id: CHEBI:4000
alt_id: CHEBI:23458
alt_id: CHEBI:14046
def: "A phytosterol that has formula C30H50O." []
synonym: "4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cycloeucalenol" EXACT [KEGG COMPOUND:]
synonym: "3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol" RELATED [ChEBI:]
synonym: "cycloleucalenol" RELATED [ChEBI:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUNLTIZKNQDZEI-PGFZVWMDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348
is_a: CHEBI:25872
is_a: CHEBI:26125

[Term]
id: CHEBI:23502
name: cyclosadol
is_a: CHEBI:26125
is_a: CHEBI:35348
is_a: CHEBI:25872

[Term]
id: CHEBI:27173
name: typhasterol
is_a: CHEBI:26125

[Term]
id: CHEBI:28623
name: campesterol
alt_id: CHEBI:22994
alt_id: CHEBI:3342
def: "A phytosterol that has formula C28H48O." []
synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC:]
synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campesterol" EXACT [KEGG COMPOUND:]
synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGNBVLSWZMBQTH-PODYLUTMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:26125
is_a: CHEBI:35348

[Term]
id: CHEBI:19809
name: 24-epicampesterol
def: "An ergostanoid that has formula C28H48O." []
synonym: "ergost-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "22,23-dihydrobrassicasterol" RELATED [ChemIDplus:]
synonym: "(3beta)-ergost-5-en-3-ol" RELATED [ChemIDplus:]
synonym: "C28H48O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGNBVLSWZMBQTH-ZRUUVFCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:26125
is_a: CHEBI:50403

[Term]
id: CHEBI:6570
name: lupeol
def: "A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables." []
synonym: "(3beta)-lup-20(29)-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "monogynol B" RELATED [ChemIDplus:]
synonym: "lupeol" EXACT [UniProt:]
synonym: "beta-viscol" RELATED [ChemIDplus:]
synonym: "fagarasterol" RELATED [ChemIDplus:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQYXUWHLBZFQQO-QGTGJCAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
relationship: has_parent_hydride CHEBI:36485
is_a: CHEBI:25872
is_a: CHEBI:26125

[Term]
id: CHEBI:62735
name: lupan-3beta,20-diol
synonym: "[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDNYDUBBAZTLTQ-LIVJDELJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:26125
is_a: CHEBI:35681
is_a: CHEBI:26878

[Term]
id: CHEBI:36834
name: 3-hydroxy steroid
synonym: "3-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:15889
name: sterol
alt_id: CHEBI:9266
alt_id: CHEBI:13688
alt_id: CHEBI:15114
alt_id: CHEBI:26771
def: "Any of natural products derived from the steroid skeleton and containing a hydroxy group in the 3 position, closely related to cholestan-3-ol." []
synonym: "3-hydroxysteroids" RELATED [ChEBI:]
synonym: "sterols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sterol" EXACT [KEGG COMPOUND:]
synonym: "sterol" EXACT [UniProt:]
is_a: CHEBI:36834

[Term]
id: CHEBI:35347
name: 3alpha-sterol
alt_id: CHEBI:1715
alt_id: CHEBI:20240
synonym: "3alpha-sterols" RELATED [ChEBI:]
synonym: "3alpha-hydroxysteroids" RELATED [ChEBI:]
synonym: "3alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:15889
is_a: CHEBI:36835

[Term]
id: CHEBI:40933
name: 5alpha-androst-16-en-3alpha-ol
alt_id: CHEBI:40924
alt_id: CHEBI:37895
def: "A 3alpha-sterol that has formula C19H30O." []
synonym: "3alpha-Hydroxyandrost-16-ene" RELATED [ChemIDplus:]
synonym: "(3alpha,5alpha)-Androst-16-en-3-ol" RELATED [ChemIDplus:]
synonym: "androstenol" RELATED [ChEBI:]
synonym: "5alpha-androst-16-en-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androst-16-en-3alpha-ol" RELATED [LIPID MAPS:]
synonym: "C19H30O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRVXMNNRSSQZJP-PHFHYRSDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37927
is_a: CHEBI:35347

[Term]
id: CHEBI:31542
name: epidihydrocholesterin
def: "A 5alpha-chloestane compound having a 3alpha-hydroxy substituent." []
synonym: "5alpha-Cholestan-3alpha-ol" RELATED [ChemIDplus:]
synonym: "Presteron" RELATED [ChemIDplus:]
synonym: "Epicholestanol" RELATED [KEGG COMPOUND:]
synonym: "epi-Cholestanol" RELATED [ChemIDplus:]
synonym: "(3-alpha,5-alpha)-Cholestan-3-ol" RELATED [ChemIDplus:]
synonym: "3alpha-Hydroxy-5alpha-cholestane" RELATED [ChemIDplus:]
synonym: "Epidihydrocholesterin" EXACT [KEGG COMPOUND:]
synonym: "5alpha-cholestan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epidehydrocholesterin" RELATED [NIST Chemistry WebBook:]
synonym: "C27H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYIXCDOBOSTCEI-FBVYSKEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35347
is_a: CHEBI:35515

[Term]
id: CHEBI:35348
name: 3beta-sterol
alt_id: CHEBI:1725
alt_id: CHEBI:20248
synonym: "3beta-sterols" RELATED [ChEBI:]
synonym: "3beta-hydroxysteroids" RELATED [ChEBI:]
synonym: "3beta-Hydroxysteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:15889
is_a: CHEBI:36836

[Term]
id: CHEBI:16113
name: cholesterol
alt_id: CHEBI:23204
alt_id: CHEBI:3659
alt_id: CHEBI:41564
alt_id: CHEBI:13982
def: "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group." []
synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesterin" RELATED [NIST Chemistry WebBook:]
synonym: "Cholesterol" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "CHOLESTEROL" EXACT [PDBeChem:]
synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVYWMOMLDIMFJA-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:17703
name: 26-hydroxycholesterol
alt_id: CHEBI:1311
alt_id: CHEBI:11665
alt_id: CHEBI:19816
def: "An oxysterol that has formula C27H46O2." []
synonym: "Cholest-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholest-5-ene-3beta,27-diol" RELATED [KEGG COMPOUND:]
synonym: "27-Hydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "26-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYHRJWMENCALJY-CCDZVGGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36852
is_a: CHEBI:53030

[Term]
id: CHEBI:18431
name: 7alpha,26-dihydroxycholesterol
alt_id: CHEBI:2284
alt_id: CHEBI:20798
alt_id: CHEBI:12261
def: "An oxysterol that has formula C27H46O3." []
synonym: "Cholest-5-ene-3beta,7alpha,26-triol" RELATED [KEGG COMPOUND:]
synonym: "Cholest-5-ene-3beta,7alpha,27-triol" RELATED [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-alpha,27-Dihydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXMHNAKZMGJANZ-DTTSCKGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36852
is_a: CHEBI:36843
is_a: CHEBI:53030

[Term]
id: CHEBI:17500
name: 7alpha-hydroxycholesterol
alt_id: CHEBI:13980
alt_id: CHEBI:20801
alt_id: CHEBI:12263
alt_id: CHEBI:58167
alt_id: CHEBI:2293
def: "The 7alpha-hydroxy derivative of cholesterol." []
synonym: "cholest-5-ene-3beta,7alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-cholesterol" RELATED [LIPID MAPS:]
synonym: "7alpha-hydroxycholesterol" EXACT [UniProt:]
synonym: "Cholest-5-ene-3beta,7alpha-diol" RELATED [KEGG COMPOUND:]
synonym: "7alpha-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYXZMSRRJOYLLO-RVOWOUOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:53030

[Term]
id: CHEBI:42989
name: 7beta-hydroxycholesterol
alt_id: CHEBI:35351
alt_id: CHEBI:42983
def: "A 7beta-hydroxy steroid that has formula C27H46O2." []
synonym: "(3beta,7beta)-cholest-5-ene-3,7-diol" RELATED [ChemIDplus:]
synonym: "7beta-hydroxycholesterol" EXACT [ChemIDplus:]
synonym: "cholest-5-ene-3beta,7beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-HYDROXYCHOLESTEROL" RELATED [PDBeChem:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYXZMSRRJOYLLO-KGZHIOMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53030
is_a: CHEBI:35349

[Term]
id: CHEBI:19812
name: 24-methylenecholesterol
def: "A 3beta-sterol having the structure of cholesterol with a methylene group at C-24." []
synonym: "Ostreasterol" RELATED [ChemIDplus:]
synonym: "24-methylencholesterol" RELATED [NIST Chemistry WebBook:]
synonym: "24-methylene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:]
synonym: "ergosta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chalinasterol" RELATED [ChemIDplus:]
synonym: "C28H46O" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INDVLXYUCBVVKW-PXBBAZSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:17495
name: cholesteryl beta-D-glucoside
alt_id: CHEBI:3664
alt_id: CHEBI:23209
alt_id: CHEBI:13984
def: "A sterol 3-beta-D-glucoside that has formula C33H56O6." []
synonym: "Cholesterol glucoside" RELATED [ChemIDplus:]
synonym: "Cholesteryl glucoside" RELATED [ChemIDplus:]
synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "Cholesteryl-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C33H56O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSMCJUNYLQOAIM-UQBZCTSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37424

[Term]
id: CHEBI:42977
name: 25-hydroxycholesterol
alt_id: CHEBI:42972
alt_id: CHEBI:37616
def: "A 25-hydroxy steroid that has formula C27H46O2." []
synonym: "25-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "5-Cholestene-3beta,25-diol" RELATED [ChemIDplus:]
synonym: "Cholest-5-ene-3beta,25-diol" RELATED [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,25-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INBGSXNNRGWLJU-ZHHJOTBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53030
is_a: CHEBI:36864

[Term]
id: CHEBI:1301
name: (22S)-22-hydroxycholesterol
def: "An oxysterol that has formula C27H46O2." []
synonym: "22beta-Hydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "(22S)-cholest-5-ene-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,22S)-Cholest-5-ene-3,22-diol" RELATED [ChemIDplus:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZPAXNJLEKLXNO-QUOSNDFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36863
is_a: CHEBI:53030

[Term]
id: CHEBI:1296
name: 20-hydroxycholesterol
def: "An oxysterol that has formula C27H46O2." []
synonym: "20alpha-Hydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "(20S)-20-Hydroxycholesterol" RELATED [ChemIDplus:]
synonym: "cholest-5-ene-3beta,20-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCKLJFJEQRYRQT-APGJSSKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36854
is_a: CHEBI:53030

[Term]
id: CHEBI:37623
name: 7alpha,25-dihydroxycholesterol
alt_id: CHEBI:58676
def: "A 25-hydroxy steroid that has formula C27H46O3." []
synonym: "7alpha,25-Dihydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-ene-3beta,7alpha,25-triol" RELATED [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,7alpha,25-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQMSKLCEWBSPPY-IKVTXIKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36864
is_a: CHEBI:53030

[Term]
id: CHEBI:17002
name: cholesterol ester
alt_id: CHEBI:3660
alt_id: CHEBI:13983
alt_id: CHEBI:23205
def: "Cholesterol esterified at the 3-hydroxy group." []
synonym: "Cholesterol ester" EXACT [KEGG COMPOUND:]
synonym: "cholesterol esters" RELATED [ChEBI:]
synonym: "C28H45O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:46900
name: cholesteryl octadec-9-enoate
def: "A cholesterol ester that has formula C45H78O2." []
synonym: "(3beta)-cholest-5-en-3-yl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H78O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-XNTGVSEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17002

[Term]
id: CHEBI:46903
name: cholesteryl octadeca-9,12-dienoate
def: "A cholesterol ester that has formula C45H76O2." []
synonym: "(3beta)-cholest-5-en-3-yl octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H76O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAACPBBQTFFYQB-XNTGVSEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17002

[Term]
id: CHEBI:3663
name: cholesteryl palmitate
def: "A cholesterol ester that has formula C43H76O2." []
synonym: "cholesterol palmitate" RELATED [NIST Chemistry WebBook:]
synonym: "Cholesteryl palmitate" EXACT [KEGG COMPOUND:]
synonym: "hexadecanoic acid, cholesteryl ester" RELATED [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-ol hexadecanoate" RELATED [NIST Chemistry WebBook:]
synonym: "cholesteryl hexadecanoate" RELATED [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H76O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17002

[Term]
id: CHEBI:783
name: (20R)-17alpha,20-dihydroxycholesterol
def: "An oxysterol that has formula C27H46O3." []
synonym: "(20R)-cholest-5-ene-3beta,17alpha,20-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,20alpha-Dihydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRZXKPDANWDCNC-IBQHSZKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35342
is_a: CHEBI:36854
is_a: CHEBI:53030

[Term]
id: CHEBI:50515
name: 24-hydroxycholesterol
def: "A 24-hydroxy steroid that has formula C27H46O2." []
synonym: "cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-GHMQSXNDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36865
is_a: CHEBI:53030

[Term]
id: CHEBI:34310
name: (24S)-24-hydroxycholesterol
def: "A 24-hydroxycholesterol that has formula C27H46O2." []
synonym: "cholest-5-en-3beta,24S-diol" RELATED [LIPID MAPS:]
synonym: "(24S)-24-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "24-Hydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "(24S)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cerebrosterol" RELATED [KEGG COMPOUND:]
synonym: "Cholest-5-ene-3,24-diol" RELATED [KEGG COMPOUND:]
synonym: "24S-hydroxy-cholesterol" RELATED [LIPID MAPS:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-XWXSNNQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50515
is_a: CHEBI:53030

[Term]
id: CHEBI:50516
name: (24R)-24-hydroxycholesterol
def: "A 24-hydroxycholesterol that has formula C27H46O2." []
synonym: "(24R)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-RNCHBCSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50515
is_a: CHEBI:53030

[Term]
id: CHEBI:50517
name: 7alpha,24-dihydroxycholesterol
def: "A 24-hydroxy steroid that has formula C27H46O3." []
synonym: "cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-ZANKPZNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36865
is_a: CHEBI:36843
is_a: CHEBI:53030

[Term]
id: CHEBI:37640
name: (24S)-7alpha,24-dihydroxycholesterol
def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." []
synonym: "(24S)-Cholest-5-ene-3beta,7alpha,24-triol" RELATED [KEGG COMPOUND:]
synonym: "(24S)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-LIZWOPGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50517
is_a: CHEBI:53030

[Term]
id: CHEBI:50518
name: (24R)-7alpha,24-dihydroxycholesterol
alt_id: CHEBI:58823
def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." []
synonym: "(24R)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-7alpha,24-dihydroxycholesterol" EXACT [UniProt:]
synonym: "C27H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-DIPBILQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50517
is_a: CHEBI:53030

[Term]
id: CHEBI:61656
name: cholesteryl glycoside
def: "A steroid glycoside in which the steroid component is cholesterol." []
synonym: "glycosyl cholesterols" RELATED [ChEBI:]
synonym: "cholesterol glycosides" RELATED [ChEBI:]
synonym: "glycosyl cholesterol" RELATED [ChEBI:]
is_a: CHEBI:61655

[Term]
id: CHEBI:61629
name: cholesteryl 6-O-acyl-beta-D-galactoside
def: "A cholesteryl glycoside having any 6-O-acyl-beta-D-galactopyranosyl substituent attached at position 3 of cholesterol via a glycosidic linkage." []
synonym: "AcCGal" RELATED [ChEBI:]
synonym: "cholest-5-en-3-yl 6-O-acyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-acyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "C34H55O7R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:61656

[Term]
id: CHEBI:61647
name: cholesteryl 6-O-palmitoyl-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl (hexadecanoyl) as the 6-O-acyl group." []
synonym: "cholest-5-en-3beta-yl 6-O-palmitoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "ACGal C16" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholesteryl 6-O-palmitoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-hexadecanoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactoside" RELATED [ChEBI:]
synonym: "C49H86O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPMUZVRAVKLKGC-HJFSTSJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61629

[Term]
id: CHEBI:61634
name: cholesteryl 6-O-oleoyl-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having oleoyl as the 6-O-acyl group." []
synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-oleoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactoside" RELATED [ChEBI:]
synonym: "ACGal C18:1" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "C51H88O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46+,47+,48-,49-,50+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDMRUBMQFNAWDK-XOOGFWQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61629

[Term]
id: CHEBI:61654
name: cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group." []
synonym: "cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside" RELATED [ChEBI:]
synonym: "ACGal C15SSEt" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H88O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H88O7S2/c1-7-58-59-32-19-17-15-13-11-9-8-10-12-14-16-18-23-44(51)55-34-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(5)37(33-38)24-25-39-41-27-26-40(36(4)22-20-21-35(2)3)50(41,6)31-29-42(39)49/h24,35-36,38-43,45-48,52-54H,7-23,25-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,43-,45+,46+,47-,48-,49+,50-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIGLWDZXQNQLSZ-FBJDSAPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
is_a: CHEBI:61629

[Term]
id: CHEBI:61649
name: cholesteryl 6-O-decanoyl-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group." []
synonym: "cholesteryl 6-O-capryl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACGal C10" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-decanoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "C43H74O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-17-37(44)48-27-36-38(45)39(46)40(47)41(50-36)49-31-22-24-42(5)30(26-31)18-19-32-34-21-20-33(29(4)16-14-15-28(2)3)43(34,6)25-23-35(32)42/h18,28-29,31-36,38-41,45-47H,7-17,19-27H2,1-6H3/t29-,31+,32+,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOCCPGVCDPXOQU-DIDMLHEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61629

[Term]
id: CHEBI:61651
name: cholesteryl 6-O-hexanoyl-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group." []
synonym: "cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-hexanoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACGal C6" RELATED [ChEBI:]
synonym: "C39H66O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLGXFDGYJMSPIK-ZREMQSMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61629

[Term]
id: CHEBI:61652
name: cholesteryl 6-O-acetyl-beta-D-galactoside
def: "A cholesteryl 6-O-acyl-beta-D-galactoside having acetyl as the 6-O-acyl group." []
synonym: "ACGal C2" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-ethanoyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactoside" RELATED [ChEBI:]
synonym: "cholesteryl 6-O-acetyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "C35H58O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H58O7/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)41-33-32(39)31(38)30(37)29(42-33)19-40-22(4)36/h10,20-21,24-33,37-39H,7-9,11-19H2,1-6H3/t21-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWWWODYKUHGRNS-YHMWFAQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61629

[Term]
id: CHEBI:62646
name: cholesteryl 6-O-acyl-beta-D-glucoside
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:61656
is_a: CHEBI:28034

[Term]
id: CHEBI:62645
name: cholesteryl 6-O-oleoyl-beta-D-glucoside
def: "A cholesteryl 6-O-acyl-beta-D-glucoside having oleoyl as the 6-O-acyl group." []
synonym: "cholesteryl 6-O-oleoyl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucoside" RELATED [ChEBI:]
synonym: "ACGlc C18:1" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucoside" RELATED [ChEBI:]
synonym: "cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "C51H88O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDMRUBMQFNAWDK-DYLYUVJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62646

[Term]
id: CHEBI:16521
name: lanosterol
alt_id: CHEBI:25011
alt_id: CHEBI:43584
alt_id: CHEBI:14500
alt_id: CHEBI:6374
def: "A tetracyclic triterpenoid that has formula C30H50O." []
synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta)-lanosta-8,24-dien-3-ol" RELATED [ChemIDplus:]
synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:]
synonym: "LANOSTEROL" EXACT [PDBeChem:]
synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "Lanosterol" EXACT [KEGG COMPOUND:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAHGCLMLTWQZNJ-BQNIITSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:26893
relationship: has_parent_hydride CHEBI:20265

[Term]
id: CHEBI:18364
name: 14-demethyllanosterol
alt_id: CHEBI:19151
alt_id: CHEBI:11921
alt_id: CHEBI:755
def: "A 3beta-stereol formed formally by loss of a methyl group from the 14-position of lanosterol." []
synonym: "14-desmethyllanosterol" RELATED [ChEBI:]
synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:]
synonym: "4,4-dimethylzymosterol" RELATED [ChemIDplus:]
synonym: "14-Demethyllanosterol" EXACT [KEGG COMPOUND:]
synonym: "4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHGIKSSZNBCNDW-QGBOJXOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:28113
name: 24,25-dihydrolanosterol
alt_id: CHEBI:1303
alt_id: CHEBI:19807
def: "A 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond." []
synonym: "lanost-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lanostenol" RELATED [ChemIDplus:]
synonym: "24,25-Dihydrolanosterol" EXACT [KEGG COMPOUND:]
synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBZYKEVPFYHDOH-BQNIITSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:52394
name: lanosterol ester
synonym: "lanosterol esters" RELATED [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC([*])=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:52382
name: lanosteryl oleate
def: "A lanosterol ester that has formula C48H82O2." []
synonym: "lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H82O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKYFEOWQCCNWLB-GYZZQDEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52394

[Term]
id: CHEBI:52383
name: lanosteryl palmitoleate
def: "A lanosterol ester that has formula C46H78O2." []
synonym: "lanosta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQYLHZCSMYSLQS-MMTWXXDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52394

[Term]
id: CHEBI:18252
name: zymosterol
alt_id: CHEBI:12172
alt_id: CHEBI:27370
alt_id: CHEBI:20646
alt_id: CHEBI:10131
def: "A 3beta-sterol that has formula C27H44O." []
synonym: "5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "zymostrol" RELATED [IUBMB:]
synonym: "Zymosterol" EXACT [KEGG COMPOUND:]
synonym: "delta8,24-Cholestadien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "5alpha-Cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGSJXLIKVBJVRY-XTGBIJOFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:35348

[Term]
id: CHEBI:1949
name: 4alpha-methylzymosterol
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "(3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol" RELATED [ChEBI:]
synonym: "4alpha-Methylzymosterol" EXACT [KEGG COMPOUND:]
synonym: "4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:50591
name: 4beta-methylzymosterol-4alpha-carboxylic acid
synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYWAIWDQTCHPTH-LJAIZBFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:52322
name: zymosterol ester
synonym: "zymosterol esters" RELATED [ChEBI:]
synonym: "C28H43O2R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:52384
name: zymosteryl oleate
def: "A zymosterol ester that has formula C45H76O2." []
synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H76O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQDRGTMESOOVKB-LBIJMCEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52322

[Term]
id: CHEBI:52385
name: zymosteryl palmitoleate
def: "A zymosterol ester that has formula C43H72O2." []
synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H72O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,21,34-36,38-39H,7-11,14-20,22-32H2,1-6H3/b13-12-/t34-,35+,36+,38-,39+,42+,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKBOCYGCMVZAEZ-MMBTXPDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52322

[Term]
id: CHEBI:52388
name: zymosterol intermediate 1a
def: "A primary alcohol that has formula C28H46O2." []
synonym: "4-(hydroxymethyl)-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORZKEIGPXNMCHC-BZBPNLPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:17168
name: 5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:12169
alt_id: CHEBI:2138
alt_id: CHEBI:20643
def: "A 3beta-sterol that has formula C27H46O." []
synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:]
synonym: "gamma-Cholesterol" RELATED [ChemIDplus:]
synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Lathosterol" RELATED [KEGG COMPOUND:]
synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:]
synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZVFFXVYBHFIHY-SKCNUYALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:16608
name: 5alpha-cholest-8-en-3beta-ol
alt_id: CHEBI:12170
alt_id: CHEBI:20645
alt_id: CHEBI:2139
def: "A 3beta-sterol that has formula C27H46O." []
synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:]
synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:]
synonym: "5alpha-Cholest-8-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Zymostenol" RELATED [KEGG COMPOUND:]
synonym: "Cholestenol" RELATED [KEGG COMPOUND:]
synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QETLKNDKQOXZRP-XTGBIJOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:17038
name: 24-methylidene-5alpha-cholest-8-en-3beta-ol
alt_id: CHEBI:19811
alt_id: CHEBI:11663
alt_id: CHEBI:1306
def: "A 5alpha-cholest-8-en-3beta-ol that has formula C28H46O." []
synonym: "24-methylidene-5alpha-cholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" RELATED [ChEBI:]
synonym: "24-Methylene-5alpha-cholest-8-en-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLQKYSPHBZMASJ-QKPORZECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16608

[Term]
id: CHEBI:17737
name: desmosterol
alt_id: CHEBI:14130
alt_id: CHEBI:23646
alt_id: CHEBI:4451
def: "A cholestanoid that has formula C27H44O." []
synonym: "3beta-cholesta-5,24-dien-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesta-5,24-dien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "24-Dehydrocholesterol" RELATED [KEGG COMPOUND:]
synonym: "Desmosterol" EXACT [KEGG COMPOUND:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVSXSVCZWQODGV-DPAQBDIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:27910
name: 7-dehydrodesmosterol
alt_id: CHEBI:2257
alt_id: CHEBI:20788
def: "A 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8." []
synonym: "(3beta)-cholesta-5,7,24-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholesta-5,7,24-trien-3beta-ol" RELATED [ChemIDplus:]
synonym: "24-dehydroprovitamin D3" RELATED [ChemIDplus:]
synonym: "7-Dehydrodesmosterol" EXACT [KEGG COMPOUND:]
synonym: "C27H42O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:36799
name: campestanol
alt_id: CHEBI:22992
alt_id: CHEBI:20641
def: "A 3beta-sterol that has formula C28H50O." []
synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [IUPAC:]
synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARYTXMNEANMLMU-ATEDBJNTSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:35348

[Term]
id: CHEBI:20761
name: 6alpha-hydroxycampestanol
def: "A 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position." []
synonym: "5alpha-campestane-3beta,6alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-5alpha-ergostane-3beta,6alpha-diol" RELATED [IUPAC:]
synonym: "C28H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOCKKQKIUYNBRG-XYCVKZCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:16455
name: 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:20266
alt_id: CHEBI:11919
alt_id: CHEBI:1742
def: "A 3beta-sterol that has formula C29H50O." []
synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:]
synonym: "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "C29H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVNXFLZMQCAWCP-RCTKLBHESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35865
is_a: CHEBI:35348

[Term]
id: CHEBI:18535
name: campest-4-en-3beta-ol
def: "A 3beta-sterol that has formula C28H48O." []
synonym: "campest-4-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-ergost-4-en-3beta-ol" RELATED [IUPAC:]
synonym: "C28H48O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPQUIAPJXYFMHN-PODYLUTMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:35348

[Term]
id: CHEBI:28432
name: 4alpha-methylcholest-8-en-3beta-ol
alt_id: CHEBI:20488
alt_id: CHEBI:1948
def: "A cholestanoid that has formula C28H48O." []
synonym: "4alpha-methylcholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4alpha-Methylcholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCEZIHJVTBQOLS-GDNVEGMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:17759
name: cholesta-5,7-dien-3beta-ol
alt_id: CHEBI:23181
alt_id: CHEBI:3658
alt_id: CHEBI:13981
def: "A cholestanoid that has formula C27H44O." []
synonym: "5,7-cholestadien-3-beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta)-cholesta-5,7-dien-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "5,7-cholestadien-3beta-ol" RELATED [ChemIDplus:]
synonym: "cholesta-5,7-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesta-5,7-dien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Provitamin D3" RELATED [KEGG COMPOUND:]
synonym: "7-Dehydrocholesterol" RELATED [KEGG COMPOUND:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:16290
name: 5alpha-cholesta-7,24-dien-3beta-ol
alt_id: CHEBI:23183
alt_id: CHEBI:2140
alt_id: CHEBI:12171
def: "A 3beta-sterol that has formula C27H44O." []
synonym: "(3beta,5alpha)-cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:]
synonym: "cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:]
synonym: "5alpha-cholesta-7,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha-Cholesta-7,24-dien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKEPPDGGTSZLBL-SKCNUYALSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:35348

[Term]
id: CHEBI:20651
name: 5alpha-ergosta-7,22-dien-3beta-ol
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "5alpha-ergosta-7,22-diene-3beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5a,22E)-Ergosta-7,22-dien-3-ol" RELATED [ChemIDplus:]
synonym: "C28H46O" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOXPZVASXWSKKU-UEIWAABPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348

[Term]
id: CHEBI:17791
name: obtusifoliol
alt_id: CHEBI:25624
alt_id: CHEBI:7717
alt_id: CHEBI:14678
def: "A 3beta-sterol that has formula C30H50O." []
synonym: "4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "Obtusifoliol" EXACT [KEGG COMPOUND:]
synonym: "4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMNYKQIDRZNIKT-YLANKJTKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348

[Term]
id: CHEBI:1294
name: (20R,22R)-20,22-dihydroxycholesterol
def: "A cholestanoid that has formula C27H46O3." []
synonym: "(22R)-cholest-5-ene-3beta,20,22-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(20R,22R)-20,22-Dihydroxycholesterol" EXACT [ChemIDplus:]
synonym: "20alpha,22beta-Dihydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "(22R)-20alpha,22-Dihydroxycholesterol" RELATED [KEGG COMPOUND:]
synonym: "20,22-Dihydroxycholesterol" RELATED [ChemIDplus:]
synonym: "20alpha,22R-Dihydroxycholesterol" RELATED [ChemIDplus:]
synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISBSSBGEYIBVTO-TYKWNDPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:35348
is_a: CHEBI:50401
is_a: CHEBI:53030

[Term]
id: CHEBI:17938
name: 5alpha-ergosta-7,22-diene-3beta,5-diol
alt_id: CHEBI:12174
alt_id: CHEBI:2143
def: "A 5alpha-hydroxy steroid that has formula C28H46O2." []
synonym: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha-Ergosta-7,22-diene-3beta,5-diol" EXACT [KEGG COMPOUND:]
synonym: "C28H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKCUYJKFHVZXJO-AWKCEKCTSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348
is_a: CHEBI:38194

[Term]
id: CHEBI:16286
name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
alt_id: CHEBI:11907
alt_id: CHEBI:1718
def: "A 3beta-sterol that has formula C29H48O2." []
synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCOOTBJPHHNRCV-AQTSNUJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:35865

[Term]
id: CHEBI:17813
name: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
alt_id: CHEBI:11920
alt_id: CHEBI:1743
def: "A 3beta-sterol that has formula C29H46O." []
synonym: "4,4-Dimethylcholesta-8,14,24-trienol" RELATED [ChemIDplus:]
synonym: "4,4-Dimechol-8,14,24-trienol" RELATED [ChemIDplus:]
synonym: "4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFQXEZVYNCBVDO-PBJLWWPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:35515

[Term]
id: CHEBI:30109
name: 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol
alt_id: CHEBI:12051
alt_id: CHEBI:1946
def: "A 3beta-sterol that has formula C29H46O." []
synonym: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)\\C=C\\C(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,13,18,20-21,23-24,27,30H,3,10-12,14-17H2,1-2,4-7H3/b9-8+/t20-,21+,23-,24+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVLBKUGCPSKMRU-CGVTXHSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:18249
name: ergosta-5,7,22,24(28)-tetraen-3beta-ol
alt_id: CHEBI:14213
alt_id: CHEBI:4824
def: "A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24." []
synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [IUPAC:]
synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "Ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C28H42O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQFQJKZSFOZDJY-CVGLIYDESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:50586
name: 9xi-episterol
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "5alpha,9xi-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Episterol" RELATED [KEGG COMPOUND:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C28H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTCAEOLDEYPGGE-LPWCLQGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:52393
name: episterol ester
synonym: "episterol esters" RELATED [ChEBI:]
synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:52361
name: fecosterol
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "delta-8(24),28-Ergostadienol" RELATED [ChemIDplus:]
synonym: "24-methylene-cholest-8-en-3beta-ol" RELATED [LIPID MAPS:]
synonym: "5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLQKYSPHBZMASJ-QKPORZECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:52321
name: fecosterol ester
synonym: "fecosterol esters" RELATED [ChEBI:]
synonym: "C29H45O2R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)O)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35915

[Term]
id: CHEBI:52379
name: fecosteryl oleate
def: "A fecosterol ester that has formula C46H78O2." []
synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35,37-39,41-42H,4,8-14,17-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,45+,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMMVQRABXKLEQV-ASZKISFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52321

[Term]
id: CHEBI:52380
name: fecosteryl palmitoleate
def: "A fecosterol ester that has formula C44H74O2." []
synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H74O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXMWPGVHCCYQEO-JKUHGSQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52321

[Term]
id: CHEBI:52972
name: ergosta-5,7,24(28)-trien-3beta-ol
def: "A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24." []
synonym: "ergosta-5,7,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H44O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEPNVCGPJXYABB-LOIOQLKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35348

[Term]
id: CHEBI:62456
name: cucurbitadienol
def: "A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1." []
synonym: "(1S,4S)-9beta,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol" RELATED [IUPAC:]
synonym: "cucurbita-5,24-dien-3-ol" RELATED [ChEBI:]
synonym: "10alpha-cucurbita-5,24-diene-3beta-ol" RELATED [ChEBI:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSPRAEIJBDUDRX-FBJXRMALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26893
is_a: CHEBI:35348

[Term]
id: CHEBI:62874
name: globosterol
def: "A 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined." []
synonym: "(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,6xi)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,10,11,12,13,14,15,16,17-tetradecahydro-5H-cyclopenta[a]phenanthrene-3,5,6-triol" RELATED [IUPAC:]
synonym: "25xi-methyl-22-homo-5alpha-cholest-7,22-diene-3beta,6beta,9alpha-triol" RELATED [ChEBI:]
synonym: "C29H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\CC(C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXKFPKYBBLWNQF-HAUSFFGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38194
is_a: CHEBI:36851
is_a: CHEBI:35348

[Term]
id: CHEBI:36835
name: 3alpha-hydroxy steroid
synonym: "3alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36834

[Term]
id: CHEBI:18011
name: androstane-3alpha,17beta-diol
alt_id: CHEBI:13831
alt_id: CHEBI:2711
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androstan-3alpha,17beta-diol" RELATED [KEGG COMPOUND:]
synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-JBDJBKRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27727
is_a: CHEBI:36835
is_a: CHEBI:35343

[Term]
id: CHEBI:36713
name: 5alpha-androstane-3alpha,17beta-diol
def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." []
synonym: "hombreol" RELATED [ChemIDplus:]
synonym: "3alpha,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:]
synonym: "5alpha-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:]
synonym: "C19H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-KHOSGYARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18011

[Term]
id: CHEBI:36714
name: 5beta-androstane-3alpha,17beta-diol
def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." []
synonym: "5beta-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha,17beta-dihydroxyetiocholane" RELATED [NIST Chemistry WebBook:]
synonym: "C19H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-GCXXXECGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18011

[Term]
id: CHEBI:16496
name: 5beta-cholestane-3alpha,7alpha,12alpha-triol
alt_id: CHEBI:20667
alt_id: CHEBI:1697
alt_id: CHEBI:57793
alt_id: CHEBI:12179
alt_id: CHEBI:20221
def: "A 12alpha-hydroxy steroid that has formula C27H48O3." []
synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [ChEBI:]
synonym: "3alpha,7alpha,12alpha-trihydroxycoprostane" RELATED [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxycoprostane" RELATED [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha-triol" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [UniProt:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane" RELATED [ChEBI:]
synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIVQQZVHIVNQFH-XJZYBRFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:28047
name: 5beta-cholestane-3alpha,7alpha-diol
alt_id: CHEBI:20233
alt_id: CHEBI:1708
def: "A 7alpha-hydroxy steroid that has formula C27H48O2." []
synonym: "Dihydroxycoprostane" RELATED [ChemIDplus:]
synonym: "5beta-cholestane-3alpha,7alpha-diol" EXACT [ChEBI:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestane" RELATED [ChEBI:]
synonym: "5beta-Cholestane-3alpha,7alpha-diol" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:]
synonym: "C27H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843

[Term]
id: CHEBI:17278
name: 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
alt_id: CHEBI:12178
alt_id: CHEBI:20666
alt_id: CHEBI:1692
def: "A 26-hydroxy steroid that has formula C27H48O4." []
synonym: "5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol" RELATED [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:]
synonym: "cholestane-3,7,12,27-tetrol" RELATED [ChemIDplus:]
synonym: "cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:]
synonym: "cholestane-3,7,12,26(27)-tetrol" RELATED [ChemIDplus:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [UniProt:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [ChEBI:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [KEGG COMPOUND:]
synonym: "C27H48O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852

[Term]
id: CHEBI:48938
name: (25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." []
synonym: "(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-SFQJQOGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17278

[Term]
id: CHEBI:48939
name: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." []
synonym: "(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-IUFSEJPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17278

[Term]
id: CHEBI:28540
name: 5beta-cholestane-3alpha,7alpha,26-triol
alt_id: CHEBI:20226
alt_id: CHEBI:1702
def: "A 26-hydroxy steroid that has formula C27H48O3." []
synonym: "Cholestane-3,7,26-triol" RELATED [ChemIDplus:]
synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-3alpha,7alpha,26-triol" RELATED [ChEBI:]
synonym: "3alpha,7alpha,26-trihydroxy-5beta-cholestane" RELATED [ChEBI:]
synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT [ChEBI:]
synonym: "3alpha,7alpha,26-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,26-triol" EXACT [KEGG COMPOUND:]
synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQIJRBFRXGIHMI-UGMUFZQESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36852

[Term]
id: CHEBI:37913
name: 5beta-cyprinol
def: "A 27-hydroxy steroid that has formula C27H48O5." []
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane" RELATED [ChEBI:]
synonym: "C27H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-JKUZLEDPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852
is_a: CHEBI:37914
is_a: CHEBI:50421

[Term]
id: CHEBI:48700
name: 5beta-cholestane-3alpha,7alpha,24-triol
def: "A 24-hydroxy steroid that has formula C27H48O3." []
synonym: "5beta-cholestane-3alpha,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-3alpha,7alpha,24-triol" RELATED [ChEBI:]
synonym: "C27H48O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDKSIHRRZLCAGD-RESWAWEDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865

[Term]
id: CHEBI:48728
name: 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol
def: "A 24-hydroxy steroid that has formula C27H48O4." []
synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24-tetrol" RELATED [ChEBI:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOMPIYLJQFTRGI-HTIJMCESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48731
name: 5beta-cholestane-3alpha,7alpha,24,26-tetrol
def: "A 24-hydroxy steroid that has formula C27H48O4." []
synonym: "5beta-cholestan-3alpha,7alpha,24,27-tetrol" RELATED [ChEBI:]
synonym: "5beta-cholestane-3alpha,7alpha,24,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOHAQNVGTABZFS-ZUMVMERMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:36852
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:48732
name: 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol
def: "A 24-hydroxy steroid that has formula C27H48O5." []
synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24,27-pentol" RELATED [ChEBI:]
synonym: "C27H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPKBPCHJXMSTOE-OYYINRPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:36852
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:50106
name: 5beta-scymnol
def: "A 27-hydroxy steroid that has formula C27H48O6." []
synonym: "(24R)-5beta-cholestane-3alpha,7alpha,12alpha,24,26,27-hexol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scymnol" RELATED [ChemIDplus:]
synonym: "C27H48O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIPHJTHZUWDJIK-JPLAUYQNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:36852
is_a: CHEBI:37914

[Term]
id: CHEBI:50108
name: 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol
def: "A 24-hydroxy steroid that has formula C24H42O4." []
synonym: "5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol" RELATED [KEGG COMPOUND:]
synonym: "Petromyzonol" RELATED [KEGG COMPOUND:]
synonym: "C24H42O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMSROUVLRAQRBY-JLIFGLSWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20642
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865

[Term]
id: CHEBI:34003
name: 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol
synonym: "(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol" RELATED [KEGG COMPOUND:]
synonym: "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol" RELATED [KEGG COMPOUND:]
synonym: "9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKASGEXHNLDQIB-ZPPBZJDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:35346
is_a: CHEBI:35343
is_a: CHEBI:50402
is_a: CHEBI:37143

[Term]
id: CHEBI:36836
name: 3beta-hydroxy steroid
synonym: "3beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36834

[Term]
id: CHEBI:40836
name: 5alpha-androstane-3beta,17alpha-diol
alt_id: CHEBI:36694
alt_id: CHEBI:40832
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "5alpha-androstane-3beta,17alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL" RELATED [PDBeChem:]
synonym: "C19H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-MFXFBURESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27727
is_a: CHEBI:36836
is_a: CHEBI:35342

[Term]
id: CHEBI:36715
name: 5beta-androstane-3beta,17beta-diol
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "5beta-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5beta,17beta)-androstane-3,17-diol" RELATED [ChemIDplus:]
synonym: "C19H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-VXZRPZIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27727
is_a: CHEBI:36836
is_a: CHEBI:35343

[Term]
id: CHEBI:18329
name: 5alpha-androstane-3beta,17beta-diol
alt_id: CHEBI:40768
alt_id: CHEBI:20637
alt_id: CHEBI:31138
alt_id: CHEBI:12167
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "5alpha-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:]
synonym: "5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL" RELATED [PDBeChem:]
synonym: "5alpha-Androstan-3beta,17beta-diol" RELATED [KEGG COMPOUND:]
synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-YSZCXEEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:35343
is_a: CHEBI:27727

[Term]
id: CHEBI:28082
name: 5alpha-cholestane-3beta,5,6beta-triol
alt_id: CHEBI:1717
alt_id: CHEBI:20241
def: "A 5alpha-hydroxy steroid that has formula C27H48O3." []
synonym: "5alpha-cholestane-3beta,5,6beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholestane-3-beta,5-alpha,6-beta-triol" RELATED [ChemIDplus:]
synonym: "3beta,5alpha,6beta-Trihydroxycholestane" RELATED [ChemIDplus:]
synonym: "Cholestane-3beta-5alpha,6beta-triol" RELATED [KEGG COMPOUND:]
synonym: "3beta,5alpha,6beta-Cholestanetriol" RELATED [KEGG COMPOUND:]
synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMMFNKXZULYSOQ-RUXQDQFYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:36836
is_a: CHEBI:36851
is_a: CHEBI:38194

[Term]
id: CHEBI:28344
name: 5,6beta-epoxy-5alpha-cholestan-3beta-ol
alt_id: CHEBI:23206
alt_id: CHEBI:3661
synonym: "5,6beta-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "Cholesterol-5alpha,6beta-epoxide" RELATED [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-RUXQDQFYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:36836
is_a: CHEBI:32955

[Term]
id: CHEBI:28164
name: 5,6beta-epoxy-5beta-cholestan-3beta-ol
alt_id: CHEBI:3662
alt_id: CHEBI:23207
def: "An oxysterol that has formula C27H46O2." []
synonym: "5,6beta-epoxy-5beta-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6beta-epoxy-cholesterol" RELATED [LIPID MAPS:]
synonym: "(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol" RELATED [ChemIDplus:]
synonym: "Cholesterol-5beta,6beta-epoxide" RELATED [KEGG COMPOUND:]
synonym: "5beta,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-DTLXENBRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36836
is_a: CHEBI:53030
is_a: CHEBI:32955

[Term]
id: CHEBI:15717
name: 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:20486
alt_id: CHEBI:1950
alt_id: CHEBI:12052
def: "A 3beta-hydroxy steroid that has formula C29H50O2." []
synonym: "4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4beta-(hydroxymethyl)-4-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol" RELATED [ChEBI:]
synonym: "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C29H50O2" RELATED FORMULA [ChEBI:]
synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWEXIFLNCXYYAA-QQHSWTODSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35865
is_a: CHEBI:36836

[Term]
id: CHEBI:28431
name: digitogenin
alt_id: CHEBI:4547
alt_id: CHEBI:23726
def: "A 15beta-hydroxy steroid that has formula C27H44O5." []
synonym: "(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Digitogenin" EXACT [KEGG COMPOUND:]
synonym: "C27H44O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COVOPPXLDJVUSC-JPYPKGSXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35539
is_a: CHEBI:36858
is_a: CHEBI:36836
is_a: CHEBI:38090

[Term]
id: CHEBI:27729
name: digitonin
alt_id: CHEBI:23727
alt_id: CHEBI:4548
def: "A spirostanyl glycoside that has formula C56H92O29." []
synonym: "Digitin" RELATED [ChemIDplus:]
synonym: "(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Digitonin" EXACT [KEGG COMPOUND:]
synonym: "C56H92O29" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVYVLBIGDKGWPX-XJVHMSFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38091

[Term]
id: CHEBI:49305
name: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol
def: "An oxysterol that has formula C27H46O2." []
synonym: "Cholesterol-5alpha,6alpha-epoxide" RELATED [KEGG COMPOUND:]
synonym: "5,6alpha epoxy-cholesterol" RELATED [LIPID MAPS:]
synonym: "Cholesterol alpha-oxide" RELATED [ChemIDplus:]
synonym: "5-alpha,6-alpha-Epoxycholestanol" RELATED [ChemIDplus:]
synonym: "5,6alpha-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6alpha-Epoxy-5alpha-cholestan-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Cholesterol-alpha-epoxide" RELATED [ChemIDplus:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-ZEQHCUNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:53030

[Term]
id: CHEBI:18378
name: 4alpha-methyl-5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:12050
alt_id: CHEBI:6534
def: "A 3beta-hydroxy steroid that has formula C28H48O." []
synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methostenol" RELATED [ChemIDplus:]
synonym: "4alpha-Methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Lophenol" RELATED [KEGG COMPOUND:]
synonym: "4-Methylcholest-7-en-3-ol" RELATED [KEGG COMPOUND:]
synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMYZQUNLYGJIHI-SPONXPENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35865

[Term]
id: CHEBI:15576
name: (24R)-24-methylcycloart-25-en-3beta-ol
alt_id: CHEBI:176
alt_id: CHEBI:10852
def: "A 3beta-hydroxy steroid that has formula C31H52O." []
synonym: "(24R)-24-methyl-9beta,19-cyclolanost-25-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,9beta,24R)-24-methyl-9,19-cyclolanost-25-en-3-ol" RELATED [ChEBI:]
synonym: "(24R)-24-methylcycloart-25-en-3beta-ol" EXACT [ChEBI:]
synonym: "(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol" RELATED [KEGG COMPOUND:]
synonym: "C31H52O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXHACUTUTOCSJE-CUIMAKJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:20265

[Term]
id: CHEBI:33203
name: (Z)-24-ethylidenelophenol
alt_id: CHEBI:1304
alt_id: CHEBI:11081
def: "A 3beta-hydroxy steroid that has formula C30H50O." []
synonym: "(3beta,5alpha)-4-methylstigmasta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:]
synonym: "(24Z)-4alpha-methyl-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPZCCMIISIBREI-JXMPMKKESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:36836

[Term]
id: CHEBI:29107
name: 24-methylidenelophenol
alt_id: CHEBI:1305
alt_id: CHEBI:11664
def: "A 3beta-hydroxy steroid that has formula C29H48O." []
synonym: "4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol" RELATED [KEGG COMPOUND:]
synonym: "24-Methylene lophenol" RELATED [KEGG COMPOUND:]
synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSMKYRDCCSNYFM-AAGDOFLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:26773

[Term]
id: CHEBI:50785
name: ethynodiol
def: "A 17beta-hydroxy steroid that has formula C20H28O2." []
synonym: "(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol" RELATED [ChemIDplus:]
synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "etynodiol" RELATED INN [ChEBI:]
synonym: "Ethinodiol" RELATED [ChemIDplus:]
synonym: "etynodiol" RELATED INN [ChemIDplus:]
synonym: "etinodiol" RELATED INN [ChemIDplus:]
synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol" RELATED [ChemIDplus:]
synonym: "Aethynodiolum" RELATED [ChemIDplus:]
synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "etynodiolum" RELATED INN [ChemIDplus:]
synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYILPERKVHXLNF-QMNUTNMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:36836

[Term]
id: CHEBI:31580
name: ethynodiol diacetate
def: "A steroid ester that has formula C24H32O4." []
synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate" RELATED [ChemIDplus:]
synonym: "19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate" RELATED [ChemIDplus:]
synonym: "17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate" RELATED [ChemIDplus:]
synonym: "3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene" RELATED [ChemIDplus:]
synonym: "17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate" RELATED [ChemIDplus:]
synonym: "Ethynodiol diacetate" EXACT [KEGG COMPOUND:]
synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne" RELATED [ChemIDplus:]
synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate" RELATED [ChemIDplus:]
synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:2710
name: androst-5-ene-3beta,17beta-diol
def: "An androst-5-ene-based steroid with hydroxy substituents at the 3beta- and 17beta-positions." []
synonym: "3beta,17beta-Dihydroxy-5-androstene" RELATED [KEGG COMPOUND:]
synonym: "(3beta,17beta)-androst-5-ene-3,17-diol" RELATED [ChemIDplus:]
synonym: "androst-5-enediol" RELATED [ChemIDplus:]
synonym: "hermaphrodiol" RELATED [ChemIDplus:]
synonym: "Androstenediol" RELATED [KEGG COMPOUND:]
synonym: "3beta,17beta-Dihydroxyandrost-5-ene" RELATED [KEGG COMPOUND:]
synonym: "androst-5-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androst-5-ene-3beta,17beta-diol" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QADHLRWLCPCEKT-LOVVWNRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50113
is_a: CHEBI:36836
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:35509

[Term]
id: CHEBI:61828
name: 5alpha-cholest-8(14)-en-3beta,15beta-diol
def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position." []
synonym: "(3beta,5alpha,15beta)-cholest-8(14)-ene-3,15-diol" RELATED [IUPAC:]
synonym: "5alpha-cholest-8(14)-en-3beta,15beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,15beta-dihydroxy-5alpha-cholest-8(14)-ene" RELATED [ChEBI:]
synonym: "C27H46O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C4[C@H](O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKIKOXDIBFWEEX-JLKOBJEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:38090

[Term]
id: CHEBI:61839
name: 5alpha-cholestan-3beta,15beta-diol
def: "A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position." []
synonym: "5alpha-cholestan-3beta,15beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5alpha,15beta)-cholestane-3,15-diol" RELATED [IUPAC:]
synonym: "C27H48O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(C[C@@H](O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSKYNEGIINKEKI-PRKDSDQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
is_a: CHEBI:38090

[Term]
id: CHEBI:62457
name: (17Z)-protosta-17(20),24-dien-3beta-ol
def: "A 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20)." []
synonym: "(17Z)-ent-10alpha-dammara-17,24-dien-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\\C2=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKYVHRSYUPJCLG-PTZNGALWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:36483

[Term]
id: CHEBI:9629
name: tomatidine
def: "A 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group." []
synonym: "5alpha-tomatidan-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "Tomatidine" EXACT [KEGG COMPOUND:]
synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(22S,25S)-5alpha-spirosolan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tomatidin" RELATED [ChemIDplus:]
synonym: "C27H45NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYNPYHXGMWJBLV-VXPJTDKGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36196
is_a: CHEBI:35624
is_a: CHEBI:37948
is_a: CHEBI:36836

[Term]
id: CHEBI:9630
name: tomatine
def: "A spirostanyl glycoside that has formula C50H83NO21." []
synonym: "alpha-tomatine" RELATED [ChemIDplus:]
synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChemIDplus:]
synonym: "lycopersicin" RELATED [ChemIDplus:]
synonym: "Tomatine" EXACT [KEGG COMPOUND:]
synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "A''-Tomatidine" RELATED [ChemIDplus:]
synonym: "C50H83NO21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REJLGAUYTKNVJM-SGXCCWNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38091

[Term]
id: CHEBI:27727
name: androstane-3,17-diol
alt_id: CHEBI:22544
alt_id: CHEBI:2713
def: "A 17-hydroxy steroid that has formula C19H32O2." []
synonym: "androstane-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androstanediol" RELATED [KEGG COMPOUND:]
synonym: "Androstane-3,17-diol" EXACT [KEGG COMPOUND:]
synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-CAHXEBCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36838
is_a: CHEBI:36834
is_a: CHEBI:50402

[Term]
id: CHEBI:23965
name: estradiol
def: "A 17-hydroxy steroid that has formula C18H24O2." []
synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "oestradiol" RELATED [ChEBI:]
synonym: "C18H24O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-WKUFJEKOSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:36834
is_a: CHEBI:36838
is_a: CHEBI:50114

[Term]
id: CHEBI:17160
name: 17alpha-estradiol
alt_id: CHEBI:14217
alt_id: CHEBI:4862
alt_id: CHEBI:23961
def: "An estradiol that has formula C18H24O2." []
synonym: "estra-1,3,5(10)-triene-3,17alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-estradiol" RELATED [ChemIDplus:]
synonym: "17alpha-Estradiol" EXACT [KEGG COMPOUND:]
synonym: "Estradiol-17alpha" RELATED [KEGG COMPOUND:]
synonym: "estra-1,3,5(10)trien-3,17alpha-diol" RELATED [ChEBI:]
synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35342
is_a: CHEBI:23965

[Term]
id: CHEBI:15822
name: 17alpha-estradiol 3-glucosiduronic acid
alt_id: CHEBI:4863
alt_id: CHEBI:14218
alt_id: CHEBI:23962
def: "A steroid glucosiduronic acid having 17alpha-estradiol as the steroid component." []
synonym: "17alpha-estradiol 3-glucuronide" RELATED [ChEBI:]
synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estradiol-17alpha 3-D-glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57529
is_a: CHEBI:26763

[Term]
id: CHEBI:16129
name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
alt_id: CHEBI:787
alt_id: CHEBI:11338
alt_id: CHEBI:19171
def: "A derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively." []
synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide" RELATED [ChEBI:]
synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "C32H45NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHYDXVJSMVVTCR-YWXAGLIRSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57650
is_a: CHEBI:26763

[Term]
id: CHEBI:16469
name: 17beta-estradiol
alt_id: CHEBI:14219
alt_id: CHEBI:23963
alt_id: CHEBI:42475
alt_id: CHEBI:4864
def: "The 17beta-isomer of estradiol." []
synonym: "17beta-oestradiol" RELATED [NIST Chemistry WebBook:]
synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" RELATED [NIST Chemistry WebBook:]
synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" RELATED [ChemIDplus:]
synonym: "17beta oestradiol" RELATED [ChEBI:]
synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-estradiol" RELATED [NIST Chemistry WebBook:]
synonym: "17beta-estradiol" EXACT [NIST Chemistry WebBook:]
synonym: "ESTRADIOL" RELATED [PDBeChem:]
synonym: "Estradiol" RELATED [KEGG COMPOUND:]
synonym: "Estradiol-17beta" RELATED [KEGG COMPOUND:]
synonym: "beta-Estradiol" RELATED [KEGG COMPOUND:]
synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:50114
is_a: CHEBI:23965

[Term]
id: CHEBI:36489
name: 17beta-estradiol 3-glucosiduronic acid
alt_id: CHEBI:23964
alt_id: CHEBI:4865
def: "A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage." []
synonym: "17beta-estradiol 3-glucuronide" RELATED [ChEBI:]
synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estradiol-3-glucuronide" RELATED [ChemIDplus:]
synonym: "17beta-Estradiol 3-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:]
synonym: "Estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUOHJTRCBBDUOW-QXYWQCSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:28744
name: 2-hydroxy-17beta-estradiol
alt_id: CHEBI:19637
alt_id: CHEBI:42267
alt_id: CHEBI:1155
def: "A 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2." []
synonym: "(17beta)-estra-1,3,5(10)-triene-2,3,17-triol" RELATED [ChemIDplus:]
synonym: "2-OH-estradiol" RELATED [ChemIDplus:]
synonym: "estra-1,3,5(10)-triene-2,3,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-OH-E2" RELATED [ChemIDplus:]
synonym: "2-OH-Estradiol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:]
synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:16784
name: 6beta-hydroxy-17beta-estradiol
alt_id: CHEBI:20762
alt_id: CHEBI:2242
alt_id: CHEBI:12238
def: "A 6beta-hydroxy steroid that has formula C18H24O3." []
synonym: "estra-1,3,5(10)-triene-3,6beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6beta-hydroxyestradiol-17beta" RELATED [ChEBI:]
synonym: "6beta-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:]
synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZZRQURPSRWTLG-UXCAXZQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36851

[Term]
id: CHEBI:28955
name: 2-methoxy-17beta-estradiol
alt_id: CHEBI:1187
alt_id: CHEBI:19675
alt_id: CHEBI:42274
def: "A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2." []
synonym: "2-Hydroxyestradol 2-methyl ether" RELATED [ChemIDplus:]
synonym: "2-methoxyestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Panzem" RELATED [ChemIDplus:]
synonym: "2-Methoxyestradiol-17beta" RELATED [KEGG COMPOUND:]
synonym: "1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER" RELATED [PDBeChem:]
synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQOQDQWUFQDJMK-SSTWWWIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343

[Term]
id: CHEBI:36491
name: 2-methoxy-17beta-estradiol 3-glucosiduronic acid
alt_id: CHEBI:1186
alt_id: CHEBI:19674
def: "A steroid glucosiduronic acid that has formula C25H34O9." []
synonym: "2-methoxy-17beta-estradiol 3-glucuronide" RELATED [ChEBI:]
synonym: "17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methoxy-estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C25H34O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLCPFVIBUZJITJ-GVEMAFOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763

[Term]
id: CHEBI:791
name: 17beta-estradiol 17-glucosiduronic acid
def: "A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage." []
synonym: "estra-1,3,5(10)-triene-3,17beta-diol 17-D-glucuronoside" RELATED [LIPID MAPS:]
synonym: "17beta-Estradiol 17-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:]
synonym: "17beta-Estradiol glucuronide" RELATED [ChemIDplus:]
synonym: "Oestradiol-17beta-glucuronide" RELATED [ChemIDplus:]
synonym: "Estradiol-17beta-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucuronosylestradiol" RELATED [KEGG COMPOUND:]
synonym: "C24H32O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTKNDAQYHASLID-QXYWQCSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26763
is_a: CHEBI:36834

[Term]
id: CHEBI:4903
name: 17alpha-ethynylestradiol
def: "A 17-hydroxy steroid that has formula C20H24O2." []
synonym: "Ethinylestradiol" RELATED [KEGG COMPOUND:]
synonym: "17alpha-Ethinyl estradiol" RELATED [KEGG COMPOUND:]
synonym: "17-ethinyl-3,17-estradiol" RELATED [ChemIDplus:]
synonym: "17-ethinylestradiol" RELATED [ChemIDplus:]
synonym: "ethinyloestradiol" RELATED [ChemIDplus:]
synonym: "Ethinyl estradiol" RELATED [KEGG COMPOUND:]
synonym: "17-ethinyl-3,17-oestradiol" RELATED [ChemIDplus:]
synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethynyl estradiol" RELATED [KEGG COMPOUND:]
synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36838

[Term]
id: CHEBI:8716
name: quinestrol
def: "A 17-hydroxy steroid that has formula C25H32O2." []
synonym: "Quilea" RELATED BRAND_NAME [DrugBank:]
synonym: "quinestrolum" RELATED INN [ChemIDplus:]
synonym: "quinestrol" RELATED INN [ChemIDplus:]
synonym: "Estradiol-17-beta 3-cyclopentyl ether" RELATED [DrugBank:]
synonym: "3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-Ethynylestradiol 3-cyclopentyl ether" RELATED [DrugBank:]
synonym: "Quinestrol" EXACT [KEGG COMPOUND:]
synonym: "17-alpha-Ethinylestradiol 3-cyclopentyl ether" RELATED [DrugBank:]
synonym: "C25H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC3CCCC3)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36838
is_a: CHEBI:50114

[Term]
id: CHEBI:6784
name: mestranol
def: "A 17beta-hydroxy steroid that has formula C21H26O2." []
synonym: "3-Methoxy-17alpha-ethynylestradiol" RELATED [NIST Chemistry WebBook:]
synonym: "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol" RELATED [ChEBI:]
synonym: "Ethynylestradiol 3-methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "Mestranol" EXACT [KEGG COMPOUND:]
synonym: "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "mestranol" RELATED INN [KEGG DRUG:]
synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene" RELATED [NIST Chemistry WebBook:]
synonym: "mestranolum" RELATED INN [ChemIDplus:]
synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene" RELATED [NIST Chemistry WebBook:]
synonym: "17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMSSROKUHAOUJS-MJCUULBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343

[Term]
id: CHEBI:42319
name: 17beta-estradiol 6-O-(carboxymethyl)oxime
def: "A derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position." []
synonym: "Estradiol-6-(O-carboxymethyl)oxime" RELATED [ChemIDplus:]
synonym: "{[(3,17beta-dihydroxyestra-1(10),2,4-trien-6-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estradiol-6-cmo" RELATED [ChemIDplus:]
synonym: "C20H25NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\\C(=N/OCC(O)=O)c1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWARIMYXKAIIGO-FIIMHDCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816

[Term]
id: CHEBI:62845
name: 4-hydroxy-17beta-estradiol
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOZFCKXEVSGWGS-ZHIYBZGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62846

[Term]
id: CHEBI:62847
name: 6alpha-hydroxy-17beta-estradiol
def: "A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 6alpha-hydroxy substituent." []
synonym: "estra-1,3,5(10)-triene-3,6alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6alpha-hydroxyestradiol" RELATED [ChEBI:]
synonym: "C18H24O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@H](O)c1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZZRQURPSRWTLG-WOVZSMEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36850

[Term]
id: CHEBI:62848
name: 11beta-hydroxy-17beta-estradiol
def: "A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 11beta-hydroxy substituent." []
synonym: "estra-1,3,5(10)-triene-3,11beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "oestra-1,3,5(10)-triene-3,11beta,17beta-triol" RELATED [ChEBI:]
synonym: "11beta-hydroxyestradiol" RELATED [ChEBI:]
synonym: "C18H24O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGPOPFXCSGWCLM-FRMKIJSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35346

[Term]
id: CHEBI:27974
name: estriol
alt_id: CHEBI:4869
alt_id: CHEBI:42467
alt_id: CHEBI:23969
def: "One of the three main estrogens produced by the human body, having a 3,16alpha,17beta-trihydroxy substitution pattern." []
synonym: "16alpha-hydroxyestradiol" RELATED [NIST Chemistry WebBook:]
synonym: "Oestriol" RELATED [ChEBI:]
synonym: "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol" RELATED [NIST Chemistry WebBook:]
synonym: "oestriol" RELATED [NIST Chemistry WebBook:]
synonym: "Estriel" RELATED BRAND_NAME [DrugBank:]
synonym: "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene" RELATED [NIST Chemistry WebBook:]
synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxyestrin" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol" RELATED [KEGG COMPOUND:]
synonym: "Estriol" EXACT [KEGG COMPOUND:]
synonym: "ESTRIOL" EXACT [PDBeChem:]
synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:36834
is_a: CHEBI:16799
is_a: CHEBI:35343
is_a: CHEBI:50114

[Term]
id: CHEBI:45869
name: estriol 3-O-(beta-D-glucuronide)
def: "The 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155." []
synonym: "(16alpha,17beta)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-D-glucuronide" RELATED [LIPID MAPS:]
synonym: "Estriol 3-glucuronide" RELATED [ChemIDplus:]
synonym: "16alpha,17beta-estriol 3-(beta-D-glucuronide)" RELATED [LIPID MAPS:]
synonym: "E13G" RELATED [ChEBI:]
synonym: "C24H32O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZKIAJMSMKLBQE-JRSYHJKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:16799
is_a: CHEBI:26763
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:50114

[Term]
id: CHEBI:32260
name: trilostane
def: "An androstanoid that has formula C20H27NO3." []
synonym: "trilostano" RELATED INN [ChemIDplus:]
synonym: "trilostanum" RELATED INN [ChemIDplus:]
synonym: "trilostane" RELATED INN [ChemIDplus:]
synonym: "3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H27NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36834
is_a: CHEBI:35343
is_a: CHEBI:50402

[Term]
id: CHEBI:31638
name: fulvestrant
def: "A 3-hydroxy steroid that has formula C32H47F5O3S." []
synonym: "7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "fulvestrant" RELATED INN [KEGG DRUG:]
synonym: "C32H47F5O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWUXBMIQPBEWFH-LQKBAPIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36834
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:37143
is_a: CHEBI:35813

[Term]
id: CHEBI:62844
name: 17-desoxyestradiol
def: "A 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone." []
synonym: "estra-1(10),2,4-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-Deoxyestradiol" RELATED [ChemIDplus:]
synonym: "OESTRA-1,3,5(10)-TRIEN-3-OL" RELATED [NIST Chemistry WebBook:]
synonym: "3-Hydroxyestra-1,3,5(10)-triene" RELATED [ChemIDplus:]
synonym: "17-Deoxyestrone" RELATED [ChemIDplus:]
synonym: "17-Deoxyoestrone" RELATED [NIST Chemistry WebBook:]
synonym: "17-Desoxyestrone" RELATED [NIST Chemistry WebBook:]
synonym: "C18H24O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJKVPZJVBHWFCQ-BDXSIMOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50114
is_a: CHEBI:36834

[Term]
id: CHEBI:62849
name: 16-estratetraen-3-ol
def: "A 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol." []
synonym: "oestra-1,3,5(10),16-tetraen-3-ol" RELATED [ChEBI:]
synonym: "estra-1,3,5(10),16-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRMOMCHYBNOFIV-BDXSIMOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36834
relationship: has_parent_hydride CHEBI:35509

[Term]
id: CHEBI:62850
name: 6,7-didehydro-17beta-estradiol
def: "A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol." []
synonym: "6-dehydro-17beta-estradiol" RELATED [ChEBI:]
synonym: "6-Dehydroestradiol" RELATED [KEGG COMPOUND:]
synonym: "oestra-1(10),2,4,6-tetraene-3,17beta-diol" RELATED [ChEBI:]
synonym: "Estra-1,3,5(10),6-tetraen-3,17beta-diol" RELATED [KEGG COMPOUND:]
synonym: "estra-1(10),2,4,6-tetraene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estra-1,3,5(10),6-tetraene-3,17-diol" RELATED [ChemIDplus:]
synonym: "C18H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C=Cc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVLCELUSWGWMSW-ZBRFXRBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:36834
relationship: has_parent_hydride CHEBI:35509

[Term]
id: CHEBI:62851
name: 7,8-didehydro-17beta-estradiol
def: "A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol." []
synonym: "estra-1(10),2,4,7-tetraene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Dihydroequilin" RELATED [ChemIDplus:]
synonym: "17beta-Dihydroequilin" RELATED [ChemIDplus:]
synonym: "7-dehydro-17beta-estradiol" RELATED [ChEBI:]
synonym: "Estra-1,3,5(10),7-tetraene-3,17beta-diol" RELATED [ChemIDplus:]
synonym: "C18H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLLMJANWPUQQTA-UBDQQSCGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
is_a: CHEBI:36834

[Term]
id: CHEBI:36838
name: 17-hydroxy steroid
synonym: "17-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:35342
name: 17alpha-hydroxy steroid
alt_id: CHEBI:782
alt_id: CHEBI:19174
alt_id: CHEBI:13585
synonym: "17alpha-hydroxy steroids" RELATED [ChEBI:]
synonym: "17-alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:]
synonym: "a 17alpha-hydroxysteroid" RELATED [UniProt:]
is_a: CHEBI:36838

[Term]
id: CHEBI:35343
name: 17beta-hydroxy steroid
alt_id: CHEBI:794
alt_id: CHEBI:19176
synonym: "17beta-hydroxy steroids" RELATED [ChEBI:]
synonym: "17beta-Hydroxysteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:36838

[Term]
id: CHEBI:34859
name: mytatrienediol
def: "A 16beta-hydroxy steroid that has formula C20H28O3." []
synonym: "16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol" RELATED [KEGG COMPOUND:]
synonym: "17-alpha-Methylestriol 3-methyl ether" RELATED [KEGG COMPOUND:]
synonym: "3-methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mytatrienediol" EXACT [KEGG COMPOUND:]
synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOVXZFCPCSVSEM-NADOGSGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17354
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:23966

[Term]
id: CHEBI:4315
name: danazol
alt_id: CHEBI:505364
alt_id: CHEBI:554019
def: "A 17beta-hydroxy steroid that has formula C22H27NO2." []
synonym: "Cyclomen" RELATED BRAND_NAME [DrugBank:]
synonym: "danazol" RELATED INN [KEGG DRUG:]
synonym: "danazolum" RELATED INN [ChemIDplus:]
synonym: "Danocrine" RELATED BRAND_NAME [DrugBank:]
synonym: "[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:4453
name: desogestrel
def: "A 17beta-hydroxy steroid that has formula C22H30O." []
synonym: "desogestrelum" RELATED INN [ChEBI:]
synonym: "desogestrel" RELATED INN [ChEBI:]
synonym: "13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol" RELATED [ChemIDplus:]
synonym: "17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cerazette" RELATED BRAND_NAME [DrugBank:]
synonym: "desogestrel" RELATED INN [ChEBI:]
synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343

[Term]
id: CHEBI:32223
name: tibolone
def: "Estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis." []
synonym: "tibolona" RELATED INN [ChemIDplus:]
synonym: "(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one" RELATED [ChEBI:]
synonym: "17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one" RELATED [ChemIDplus:]
synonym: "tibolonum" RELATED INN [ChemIDplus:]
synonym: "(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:]
synonym: "tibolone" RELATED INN [ChemIDplus:]
synonym: "(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:]
synonym: "C21H28O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZDGZWOAQTVYBX-XOINTXKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35343

[Term]
id: CHEBI:36840
name: 16-hydroxy steroid
synonym: "16-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:16799
name: 16alpha-hydroxy steroid
alt_id: CHEBI:11333
alt_id: CHEBI:778
alt_id: CHEBI:13584
alt_id: CHEBI:19165
synonym: "16alpha-hydroxysteroid" RELATED [UniProt:]
synonym: "16alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:]
synonym: "16alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36840

[Term]
id: CHEBI:17354
name: 16beta-hydroxy steroid
alt_id: CHEBI:19166
alt_id: CHEBI:11334
alt_id: CHEBI:779
synonym: "16beta-hydroxy steroids" RELATED [ChEBI:]
synonym: "16beta-hydroxysteroid" RELATED [UniProt:]
synonym: "16beta-Hydroxysteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:36840

[Term]
id: CHEBI:36841
name: 11-hydroxy steroid
synonym: "11-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:19129
name: 11alpha-hydroxy steroid
synonym: "11alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36841

[Term]
id: CHEBI:35346
name: 11beta-hydroxy steroid
alt_id: CHEBI:13774
alt_id: CHEBI:738
alt_id: CHEBI:19134
synonym: "11beta-hydroxy steroids" RELATED [ChEBI:]
synonym: "an 11beta-hydroxysteroid" RELATED [UniProt:]
synonym: "11beta-Hydroxysteroid" RELATED [KEGG COMPOUND:]
synonym: "11beta-hydroxysteroids" RELATED [ChEBI:]
is_a: CHEBI:36841

[Term]
id: CHEBI:36842
name: 19-hydroxy steroid
synonym: "19-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36844
name: 7-hydroxy steroid
synonym: "7-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36843
name: 7alpha-hydroxy steroid
synonym: "7alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36844

[Term]
id: CHEBI:35349
name: 7beta-hydroxy steroid
alt_id: CHEBI:2297
alt_id: CHEBI:20802
alt_id: CHEBI:13202
synonym: "7beta-hydroxy steroids" RELATED [ChEBI:]
synonym: "7beta-Hydroxysteroid" RELATED [KEGG COMPOUND:]
synonym: "A 7beta-hydroxysteroid" RELATED [UniProt:]
is_a: CHEBI:36844

[Term]
id: CHEBI:36845
name: 12-hydroxy steroid
synonym: "12-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36846
name: 12alpha-hydroxy steroid
synonym: "12alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36845

[Term]
id: CHEBI:36847
name: 12beta-hydroxy steroid
synonym: "12beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36845

[Term]
id: CHEBI:36848
name: 5-hydroxy steroid
synonym: "5-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38194
name: 5alpha-hydroxy steroid
synonym: "5alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36848

[Term]
id: CHEBI:27556
name: 5alpha-cholestane-5,6beta-diol
alt_id: CHEBI:2142
alt_id: CHEBI:20649
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:36851
is_a: CHEBI:38194

[Term]
id: CHEBI:38195
name: 5beta-hydroxy steroid
synonym: "5beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36848

[Term]
id: CHEBI:36849
name: 6-hydroxy steroid
synonym: "6-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36850
name: 6alpha-hydroxy steroid
synonym: "6alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36849

[Term]
id: CHEBI:36851
name: 6beta-hydroxy steroid
synonym: "6beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36849

[Term]
id: CHEBI:36852
name: 26-hydroxy steroid
synonym: "26-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36853
name: hydroxy seco-steroid
synonym: "hydroxy seco-steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:28818
name: (24R)-24,25-dihydroxycalciol
alt_id: CHEBI:9072
alt_id: CHEBI:19806
alt_id: CHEBI:47128
def: "A seco-cholestane that has formula C27H44O3." []
synonym: "Secalciferol" RELATED [KEGG COMPOUND:]
synonym: "24(R),25-Dihydroxyvitamin D3" RELATED [KEGG COMPOUND:]
synonym: "(24R)-24,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:]
synonym: "24R,25(OH)2D3" RELATED [ChEBI:]
synonym: "(24R)-24,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:]
synonym: "(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "24R,25-dihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "24R,25-dihydroxycholecalciferol" RELATED [ChEBI:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCKJYANJHNLEEP-XRWYNYHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36818
is_a: CHEBI:36853
is_a: CHEBI:47042

[Term]
id: CHEBI:28940
name: calciol
alt_id: CHEBI:10008
alt_id: CHEBI:46283
alt_id: CHEBI:23170
def: "A seco-cholestane that has formula C27H44O." []
synonym: "calciol" EXACT [JCBN:]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleovitamin D3" RELATED [NIST Chemistry WebBook:]
synonym: "colecalciferol" RELATED [ChemIDplus:]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [JCBN:]
synonym: "(+)-vitamin D3" RELATED [NIST Chemistry WebBook:]
synonym: "activated 7-dehydrocholesterol" RELATED [ChemIDplus:]
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "vitamin D3" RELATED [ChEBI:]
synonym: "CC" RELATED [ChemIDplus:]
synonym: "Vitamin D3" RELATED [LIPID MAPS:]
synonym: "Cholecalciferol" RELATED [KEGG COMPOUND:]
synonym: "Vitamin D3" RELATED [KEGG COMPOUND:]
synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [PDBeChem:]
synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36818
is_a: CHEBI:36853
is_a: CHEBI:27300

[Term]
id: CHEBI:47042
name: hydroxycalciol
synonym: "hydroxycholecalciferols" RELATED [ChEBI:]
synonym: "hydroxycalciol" EXACT [ChEBI:]
synonym: "hydroxycholecalciferol" RELATED [ChEBI:]
synonym: "hydroxycalciols" RELATED [ChEBI:]
is_a: CHEBI:36853

[Term]
id: CHEBI:17933
name: calcidiol
alt_id: CHEBI:3304
alt_id: CHEBI:13931
alt_id: CHEBI:46387
alt_id: CHEBI:19815
def: "A hydroxycalciol that has formula C27H44O2." []
synonym: "25-hydroxyvitamin D3" RELATED [ChEBI:]
synonym: "calcifediolum" RELATED INN [ChEBI:]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [JCBN:]
synonym: "25(OH)D3" RELATED [ChEBI:]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [PDBeChem:]
synonym: "calcifediol" RELATED INN [ChEBI:]
synonym: "25-hydroxycholecalciferol" RELATED [JCBN:]
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [ChemIDplus:]
synonym: "calcifediol" RELATED INN [ChEBI:]
synonym: "25-Hydroxyvitamin D3" RELATED [KEGG COMPOUND:]
synonym: "Calcifediol anhydrous" RELATED [KEGG COMPOUND:]
synonym: "Calcidiol" EXACT [KEGG COMPOUND:]
synonym: "Calcifediol" RELATED [KEGG COMPOUND:]
synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [PDBeChem:]
synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:17823
name: calcitriol
alt_id: CHEBI:19209
alt_id: CHEBI:13932
alt_id: CHEBI:46435
alt_id: CHEBI:3307
def: "A hydroxycalciol that has formula C27H44O3." []
synonym: "1alpha,25(OH)2D3" RELATED [ChEBI:]
synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [JCBN:]
synonym: "Rocaltrol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Decostriol" RELATED BRAND_NAME [DrugBank:]
synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" RELATED [PDBeChem:]
synonym: "calcitriolum" RELATED INN [ChEBI:]
synonym: "1alpha,25-dihydroxycholecalciferol" RELATED [JCBN:]
synonym: "1,25-DHCC" RELATED [ChemIDplus:]
synonym: "calcitriol" RELATED INN [ChEBI:]
synonym: "Calcijex" RELATED BRAND_NAME [DrugBank:]
synonym: "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [ChemIDplus:]
synonym: "1alpha,25-dihydroxyvitamin D3" RELATED [ChemIDplus:]
synonym: "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:]
synonym: "Calcitriol" EXACT [KEGG COMPOUND:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:47214
name: (23S)-23,25-dihydroxycalciol
def: "A hydroxycalciol that has formula C27H44O3." []
synonym: "(23S)-23,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:]
synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "23S,25-dihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "23S,25(OH)2D3" RELATED [ChEBI:]
synonym: "23S,25-dihydroxycholecalciferol" RELATED [ChEBI:]
synonym: "(23S)-23,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:]
synonym: "C27H44O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVBPQHSRTHJMLM-WTHMTOCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:47799
name: calcitetrol
def: "A hydroxycalciol that has formula C27H44O4." []
synonym: "1alpha,24R,25(OH)3D3" RELATED [ChEBI:]
synonym: "(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alpha,24R,25-trihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "1alpha,24R,25-trihydroxycholecalciferol" RELATED [ChEBI:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFZKUWGUJVKMHC-UKBUZQLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:47803
name: (23S)-23,25,26-trihydroxycalciol
def: "A hydroxycalciol that has formula C27H44O4." []
synonym: "(23S)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:]
synonym: "23S,25,26-trihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "23S,25,26(OH)3D3" RELATED [ChEBI:]
synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "23S,25,26-trihydroxycholecalciferol" RELATED [IUPAC:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDIBDBUYVICGLY-VVFBGWIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:47834
name: (23S,25R)-23,25,26-trihydroxycalciol
def: "A (23S)-23,25,26-trihydroxycalciol that has formula C27H44O4." []
synonym: "(23S,25R)-23,25,26-trihydroxyvitamin D3" RELATED [LIPID MAPS:]
synonym: "23S,25R,26(OH)3D3" RELATED [ChEBI:]
synonym: "(23S,25R)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:]
synonym: "23S,25R,26-trihydroxycholecalciferol" RELATED [IUPAC:]
synonym: "23S,25R,26-trihydroxyvitamin D3" RELATED [ChEBI:]
synonym: "(3S,5Z,7E,23S,25R)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDIBDBUYVICGLY-CLKUJDLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47803

[Term]
id: CHEBI:47824
name: (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol
def: "A hydroxycalciol that has formula C24H36O2." []
synonym: "(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "25,26,27-trinor-23-ene-1alpha(OH)D3" RELATED [ChEBI:]
synonym: "(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol" RELATED [ChEBI:]
synonym: "25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3" RELATED [ChEBI:]
synonym: "C24H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLAROWCGUOELFW-MSGYDIBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042

[Term]
id: CHEBI:47828
name: calcitroic acid
def: "A hydroxycalciol that has formula C23H34O4." []
synonym: "1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid" RELATED [LIPID MAPS:]
synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alpha-Hydroxy-23-carboxytetranorvitamin D" RELATED [ChemIDplus:]
synonym: "C23H34O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBLYZRMZFUWLOZ-ZTIKAOTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47042
relationship: is_conjugate_acid_of CHEBI:58715

[Term]
id: CHEBI:28934
name: vitamin D2
alt_id: CHEBI:23937
alt_id: CHEBI:10007
def: "A seco-ergostane that has formula C28H44O." []
synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [LIPID MAPS:]
synonym: "ergocalciferol" RELATED INN [ChEBI:]
synonym: "ergocalciferol" RELATED INN [ChEBI:]
synonym: "Vitamina D2" RELATED [ChEBI:]
synonym: "oleovitamin D2" RELATED [NIST Chemistry WebBook:]
synonym: "calciferol" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "viosterol" RELATED [ChemIDplus:]
synonym: "ercalciol" RELATED [JCBN:]
synonym: "activated ergosterol" RELATED [ChemIDplus:]
synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [JCBN:]
synonym: "ergocalciferolum" RELATED INN [ChEBI:]
synonym: "Vitamin D2" EXACT [KEGG COMPOUND:]
synonym: "Ergocalciferol" RELATED [KEGG COMPOUND:]
synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36819
is_a: CHEBI:36853
is_a: CHEBI:27300

[Term]
id: CHEBI:7931
name: paricalcitol
def: "A seco-cholestane that has formula C27H44O3." []
synonym: "19-Nor-1alpha,25-dihydroxyvitamin D2" RELATED [KEGG COMPOUND:]
synonym: "(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zemplar" RELATED BRAND_NAME [DrugBank:]
synonym: "Paricalcitol" EXACT [KEGG COMPOUND:]
synonym: "paricalcitol" RELATED INN [KEGG DRUG:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36818
is_a: CHEBI:36853

[Term]
id: CHEBI:50749
name: calcipotriol
alt_id: CHEBI:43947
alt_id: CHEBI:31335
def: "A seco-cholestane that has formula C27H40O3." []
synonym: "CALCIPOTRIOL" EXACT [PDBeChem:]
synonym: "(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcipotriol" RELATED INN [DrugBank:]
synonym: "Calcipotriene" RELATED [KEGG DRUG:]
synonym: "Daivonex" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Dovonex" RELATED BRAND_NAME [DrugBank:]
synonym: "Calcipotriol" EXACT [KEGG DRUG:]
synonym: "C27H40O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\\C=C\\[C@@H](O)C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36853
is_a: CHEBI:36818

[Term]
id: CHEBI:4591
name: dihydrotachysterol
def: "A vitamin D that has formula C28H46O." []
synonym: "Anti-tetany substance 10" RELATED [ChemIDplus:]
synonym: "AT 10" RELATED [ChemIDplus:]
synonym: "(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihidrotaquisterol" RELATED INN [ChemIDplus:]
synonym: "Dihydrotachysterol" EXACT [KEGG COMPOUND:]
synonym: "dihydrotachysterolum" RELATED INN [ChemIDplus:]
synonym: "Vitamin D4" RELATED [DrugBank:]
synonym: "dihydrotachysterol" RELATED INN [ChemIDplus:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)CC[C@@H]1C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27300
is_a: CHEBI:36818
is_a: CHEBI:36853

[Term]
id: CHEBI:33237
name: vitamin D4
def: "A seco-ergostane that has formula C28H46O." []
synonym: "vitamin D4" EXACT [ChemIDplus:]
synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [ChEBI:]
synonym: "22,23-dihydroergocalciferol" RELATED [JCBN:]
synonym: "(24S)-methylcalciol" RELATED [JCBN:]
synonym: "22,23-dihydroercalciol" RELATED [JCBN:]
synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [JCBN:]
synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIPPFEXMRDPFBK-JPWDPSJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27300
is_a: CHEBI:36853
is_a: CHEBI:36819

[Term]
id: CHEBI:27300
name: vitamin D
def: "Vitamin D is a group of fat-soluble prohormones, which can be obtained from sun exposure, food and supplements. Vitamin D is biologically inactive and converted to the biologically active calcicitriol via double hydroxylation in the body." []
is_a: CHEBI:36853

[Term]
id: CHEBI:33279
name: vitamin D5
def: "A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group." []
synonym: "sitocalciferol" RELATED [ChEBI:]
synonym: "24R-methylcalciol" RELATED [ChemIDplus:]
synonym: "(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol" RELATED [ChemIDplus:]
synonym: "(5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [ChEBI:]
synonym: "(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H48O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMDJVOZETBHEAR-LQYWTLTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27300

[Term]
id: CHEBI:36854
name: 20-hydroxy steroid
synonym: "20-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36855
name: 18-hydroxy steroid
synonym: "18-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36857
name: 2-hydroxy steroid
synonym: "2-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36858
name: 2alpha-hydroxy steroid
synonym: "2alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:36859
name: 2beta-hydroxy steroid
synonym: "2beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:36860
name: 14-hydroxy steroid
synonym: "14-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36861
name: 14alpha-hydroxy steroid
synonym: "14alpha-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36860

[Term]
id: CHEBI:36862
name: 14beta-hydroxy steroid
synonym: "14beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:36860

[Term]
id: CHEBI:36863
name: 22-hydroxy steroid
synonym: "22-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36864
name: 25-hydroxy steroid
synonym: "25-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36865
name: 24-hydroxy steroid
synonym: "24-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36866
name: 23-hydroxy steroid
synonym: "23-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:37914
name: 27-hydroxy steroid
synonym: "27-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38089
name: 15-hydroxy steroid
synonym: "15-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38090
name: 15beta-hydroxy steroid
synonym: "15beta-hydroxy steroids" RELATED [ChEBI:]
is_a: CHEBI:38089

[Term]
id: CHEBI:62846
name: 4-hydroxy steroid
def: "Any steroid bearing a 4-hydroxy substituent." []
is_a: CHEBI:35350

[Term]
id: CHEBI:35344
name: 21-hydroxy steroid
alt_id: CHEBI:19803
alt_id: CHEBI:13596
alt_id: CHEBI:1300
synonym: "21-hydroxy steroids" RELATED [ChEBI:]
synonym: "21-hydroxysteroids" RELATED [ChEBI:]
synonym: "a 21-hydroxysteroid" RELATED [UniProt:]
synonym: "21-Hydroxysteroid" RELATED [KEGG COMPOUND:]
is_a: CHEBI:35350

[Term]
id: CHEBI:15938
name: pregnan-21-ol
alt_id: CHEBI:26231
alt_id: CHEBI:8385
alt_id: CHEBI:14880
def: "A C21-steroid that has formula C21H36O." []
synonym: "pregnan-21-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pregnan-21-ol" EXACT [KEGG COMPOUND:]
synonym: "C21H36O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBMUNIJZUYVPCQ-XFNFOBRPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35344
is_a: CHEBI:61313

[Term]
id: CHEBI:23495
name: cyclopentanols
is_a: CHEBI:30879

[Term]
id: CHEBI:16133
name: cyclopentanol
alt_id: CHEBI:23494
alt_id: CHEBI:4022
alt_id: CHEBI:14057
def: "An alcohol that consists of cyclopentane bearing a single hydroxy substituent. The parent of the class of cyclopentanols." []
synonym: "Hydroxycyclopentane" RELATED [ChemIDplus:]
synonym: "cyclopentanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclopentyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Cyclopentanol" EXACT [KEGG COMPOUND:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCIXKGXIYUWCLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23495

[Term]
id: CHEBI:33854
name: aromatic alcohol
alt_id: CHEBI:13818
alt_id: CHEBI:22620
alt_id: CHEBI:2831
is_a: CHEBI:30879

[Term]
id: CHEBI:669
name: 1-phenylethanol
def: "An aromatic alcohol that has formula C8H10O." []
synonym: "(1-Hydroxyethyl)benzene" RELATED [ChemIDplus:]
synonym: "Styrallyl alcohol" RELATED [ChemIDplus:]
synonym: "1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Methylbenzyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "alpha-phenylethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Methylphenyl carbinol" RELATED [KEGG COMPOUND:]
synonym: "alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-phenylethanol" RELATED [NIST Chemistry WebBook:]
synonym: "1-Phenylethanol" EXACT [KEGG COMPOUND:]
synonym: "1-Phenethyl alcohol" RELATED [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33854

[Term]
id: CHEBI:16346
name: (S)-1-phenylethanol
alt_id: CHEBI:370
alt_id: CHEBI:18726
alt_id: CHEBI:11025
def: "A 1-phenylethanol that has formula C8H10O." []
synonym: "(S)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "(1S)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-Phenylethanol" EXACT [KEGG COMPOUND:]
synonym: "(S)-1-Phenethyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:669

[Term]
id: CHEBI:45616
name: (R)-1-phenylethanol
alt_id: CHEBI:35670
alt_id: CHEBI:45839
alt_id: CHEBI:45612
def: "A 1-phenylethanol that has formula C8H10O." []
synonym: "(R)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:]
synonym: "(1R)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-PHENYLETHANOL" RELATED [PDBeChem:]
synonym: "C8H10O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:669

[Term]
id: CHEBI:38713
name: 5-phenylisoxazol-3-ol
def: "An aromatic alcohol that has formula C9H7NO2." []
synonym: "5-phenylisoxazol-3(2H)-one" RELATED [ChEBI:]
synonym: "5-Phenyl-3(2H)-isoxazolone" RELATED [ChemIDplus:]
synonym: "5-phenyl-1,2-oxazol-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFVFIJAYAFTQRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33854
is_a: CHEBI:55373

[Term]
id: CHEBI:38878
name: 1-(4-chlorophenyl)-1H-pyrazol-4-ol
def: "An aromatic alcohol that has formula C9H7ClN2O." []
synonym: "1-(4-chlorophenyl)-1H-pyrazol-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJMACUIRWXDBHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33854
is_a: CHEBI:36683
is_a: CHEBI:26410

[Term]
id: CHEBI:38966
name: 1-phenyl-1H-1,2,4-triazol-3-ol
def: "An aromatic alcohol that has formula C8H7N3O." []
synonym: "1-phenyl-1H-1,2,4-triazol-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N3O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCDMYEHBRNFUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33854
relationship: has_parent_hydride CHEBI:38967

[Term]
id: CHEBI:49000
name: 2-phenylethanol
alt_id: CHEBI:8096
alt_id: CHEBI:44780
def: "An aromatic alcohol that has formula C8H10O." []
synonym: "beta-Phenethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Phenylethyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "beta-PEA" RELATED [NIST Chemistry WebBook:]
synonym: "Phenethyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus:]
synonym: "2-PEA" RELATED [ChEBI:]
synonym: "beta-Phenylethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Benzylmethanol" RELATED [ChemIDplus:]
synonym: "Benzeneethanol" RELATED [ChemIDplus:]
synonym: "beta-Phenylethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33854

[Term]
id: CHEBI:1879
name: 2-(4-hydroxyphenyl)ethanol
def: "A phenol substituted at position 4 by a 2-hydroxyethyl group." []
synonym: "4-Hydroxybenzeneethanol" RELATED [ChemIDplus:]
synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylethanol" RELATED [KEGG COMPOUND:]
synonym: "p-Hydroxyphenethyl alcohol" RELATED [ChemIDplus:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:22743
name: benzyl alcohols
def: "Compounds containing a phenylmethanol skeleton." []
synonym: "benzylic alcohols" RELATED [ChEBI:]
synonym: "benzylic alcohol" RELATED [ChEBI:]
is_a: CHEBI:33854

[Term]
id: CHEBI:17987
name: benzyl alcohol
alt_id: CHEBI:22742
alt_id: CHEBI:3053
alt_id: CHEBI:13888
def: "An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent." []
synonym: "alcool benzylique" RELATED [ChemIDplus:]
synonym: "phenylmethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "alcoholum benzylicum" RELATED [ChemIDplus:]
synonym: "benzenecarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "phenylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(hydroxymethyl)benzene" RELATED [ChemIDplus:]
synonym: "alpha-toluenol" RELATED [NIST Chemistry WebBook:]
synonym: "Benzylalkohol" RELATED [ChEBI:]
synonym: "benzylic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Benzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Phenylmethanol" RELATED [KEGG COMPOUND:]
synonym: "Hydroxymethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "Phenylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "alpha-Hydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "Benzenemethanol" RELATED [KEGG COMPOUND:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22743

[Term]
id: CHEBI:48508
name: benzyloxy group
is_a: CHEBI:33456

[Term]
id: CHEBI:48488
name: 6-(benzyloxy)-2-chloroquinoline
def: "A quinoline that has formula C16H12ClNO." []
synonym: "6-(benzyloxy)-2-chloroquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12ClNO" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2cc(OCc3ccccc3)ccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYCJPIBUDBOUQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:36683

[Term]
id: CHEBI:48487
name: 6-(benzyloxy)-2-phenoxyquinoline
def: "A quinoline that has formula C22H17NO2." []
synonym: "6-(benzyloxy)-2-phenoxyquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H17NO2" RELATED FORMULA [ChEBI:]
synonym: "C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPEYNMHJQVRWIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:24679
name: hydroxybenzyl alcohol
is_a: CHEBI:22743

[Term]
id: CHEBI:17069
name: 3-hydroxybenzyl alcohol
alt_id: CHEBI:11830
alt_id: CHEBI:1540
alt_id: CHEBI:20066
def: "A hydroxybenzyl alcohol that has formula C7H8O2." []
synonym: "3-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxybenzenemethanol" RELATED [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKVJCVWFVRATSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:24679

[Term]
id: CHEBI:16464
name: salicyl alcohol
alt_id: CHEBI:974
alt_id: CHEBI:26592
alt_id: CHEBI:15059
alt_id: CHEBI:9004
def: "A hydroxybenzyl alcohol that has formula C7H8O2." []
synonym: "2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybenzyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "2-(Hydroxymethyl)phenol" RELATED [KEGG COMPOUND:]
synonym: "Salicyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Saligenin" RELATED [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24679

[Term]
id: CHEBI:17814
name: salicin
alt_id: CHEBI:26591
alt_id: CHEBI:15058
alt_id: CHEBI:9002
def: "An aryl beta-D-glucoside that is the beta-D-glucoside of the phenolic hydroxy group of salicyl alcohol." []
synonym: "2-(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-(hydroxymethyl)phenyl beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "D-(-)-salicin" RELATED [ChEBI:]
synonym: "saligenin beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "salicyl alcohol glucoside" RELATED [ChemIDplus:]
synonym: "2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "2(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "Salicoside" RELATED [KEGG COMPOUND:]
synonym: "Salicin" EXACT [KEGG COMPOUND:]
synonym: "C13H18O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGFMICBWJRZIBI-UJPOAAIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28749
is_a: CHEBI:15734

[Term]
id: CHEBI:25281
name: methylbenzyl alcohol
is_a: CHEBI:22743

[Term]
id: CHEBI:27724
name: 2-Methylbenzyl alcohol
alt_id: CHEBI:1198
alt_id: CHEBI:19690
is_a: CHEBI:25281

[Term]
id: CHEBI:27995
name: 3-Methylbenzyl alcohol
alt_id: CHEBI:1593
alt_id: CHEBI:20123
is_a: CHEBI:25281

[Term]
id: CHEBI:1895
name: 4-methylbenzyl alcohol
alt_id: CHEBI:25828
def: "A methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group." []
synonym: "4-Tolylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "4-(Hydroxymethyl)toluene" RELATED [ChemIDplus:]
synonym: "alpha-Hydroxy-p-xylene" RELATED [KEGG COMPOUND:]
synonym: "p-Methylbenzyl alcohol" RELATED [ChemIDplus:]
synonym: "4-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "p-Tolylcarbinol" RELATED [ChemIDplus:]
synonym: "(4-methylphenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Tolyl alcohol" RELATED [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25281

[Term]
id: CHEBI:27628
name: p-Cumic alcohol
alt_id: CHEBI:25823
alt_id: CHEBI:10622
is_a: CHEBI:22743

[Term]
id: CHEBI:18353
name: vanillyl alcohol
alt_id: CHEBI:27279
alt_id: CHEBI:15303
alt_id: CHEBI:1843
def: "A benzyl alcohol that has formula C8H10O3." []
synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [ChEBI:]
synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [ChEBI:]
synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [KEGG COMPOUND:]
synonym: "Vanillyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CO)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22743

[Term]
id: CHEBI:48220
name: 2,4-dichlorobenzyl alcohol
def: "A benzyl alcohol that has formula C7H6Cl2O." []
synonym: "2,4-dichlorobenzenemethanol" RELATED [ChemIDplus:]
synonym: "Dybenal" RELATED [ChemIDplus:]
synonym: "2,4-dichlorobenzyl alcohol" EXACT [ChemIDplus:]
synonym: "(2,4-dichlorophenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6Cl2O" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBHODFSFBXJZNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22743

[Term]
id: CHEBI:62150
name: (3,4-dimethoxyphenyl)methanol
def: "A benzyl alcohol that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups." []
synonym: "veratrole alcohol" RELATED [ChEBI:]
synonym: "(3,4-dimethoxyphenyl)methanol" EXACT [UniProt:]
synonym: "veratryl alcohol" RELATED [SUBMITTER:]
synonym: "3,4-dimethoxybenzyl alcohol" RELATED [ChemIDplus:]
synonym: "3,4-dimethoxyphenylmethyl alcohol" RELATED [ChemIDplus:]
synonym: "(3,4-dimethoxyphenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dimethoxybenzenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "C9H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CO)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEGPRYNGFWGMMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22743
is_a: CHEBI:15734

[Term]
id: CHEBI:62527
name: (3-phenoxyphenyl)methanol
def: "Benzyl alcohol bearing a phenoxy substituent at C-3." []
synonym: "(3-phenoxyphenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Phenoxybenzyl alcohol" RELATED [ChemIDplus:]
synonym: "3-Phenoxybenzenemethanol" RELATED [ChemIDplus:]
synonym: "3-(Hydroxymethyl)diphenyl ether" RELATED [ChemIDplus:]
synonym: "(3-phenoxyphenyl)methanol" EXACT [UniProt:]
synonym: "3-Phenoxybenzyl alcohol" RELATED [ChemIDplus:]
synonym: "1-hydroxymethyl-3-phenoxybenzene" RELATED [ChEBI:]
synonym: "3-Phenoxybenzylalcohol" RELATED [ChemIDplus:]
synonym: "3-PBOH" RELATED [ChEBI:]
synonym: "C13H12O2" RELATED FORMULA [ChEBI:]
synonym: "OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGANAERDZBAECK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22743

[Term]
id: CHEBI:22640
name: aryl alcohol
is_a: CHEBI:30879

[Term]
id: CHEBI:23824
name: diol
def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." []
synonym: "diols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:30879

[Term]
id: CHEBI:22625
name: aromatic diol
is_a: CHEBI:23824

[Term]
id: CHEBI:33570
name: benzenediols
alt_id: CHEBI:22705
alt_id: CHEBI:22711
is_a: CHEBI:33853
is_a: CHEBI:22625

[Term]
id: CHEBI:33572
name: resorcinols
is_a: CHEBI:33570

[Term]
id: CHEBI:27810
name: resorcinol
alt_id: CHEBI:8812
alt_id: CHEBI:26532
alt_id: CHEBI:45349
def: "Benzene dihydroxylated at positions 1 and 2." []
synonym: "Resorzin" RELATED [ChEBI:]
synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Dihydroxybenzol" RELATED [ChEBI:]
synonym: "m-hydroxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "m-Hydroquinone" RELATED [KEGG COMPOUND:]
synonym: "Resorcinol" EXACT [KEGG COMPOUND:]
synonym: "1,3-Benzenediol" RELATED [KEGG COMPOUND:]
synonym: "1,3-Dihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "Resorcin" RELATED [KEGG COMPOUND:]
synonym: "RESORCINOL" EXACT [PDBeChem:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17701
is_a: CHEBI:33572

[Term]
id: CHEBI:51421
name: 4,6-dihydroxy-1,3-phenylene group
synonym: "4,6-dihydroxybenzene-1,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51423

[Term]
id: CHEBI:51416
name: calixresorcarene
def: "A macrocycle composed of 4,6-dihydroxy-1,3-phenylene groups linked by methylene groups. The number of 4,6-dihydroxy-1,3-phenylene units in the macrocycle is denoted by the \"n\" in calixresorc[n]arene." []
synonym: "calixresorc[n]arene" RELATED [ChEBI:]
synonym: "calixresorcinarene" RELATED [ChEBI:]
is_a: CHEBI:51417

[Term]
id: CHEBI:51415
name: calixresorc[4]arene
def: "A calixresorcarene that has formula C28H24O8." []
synonym: "calix[4]resorcinarene" RELATED [ChEBI:]
synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H24O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H24O8/c29-21-9-22(30)14-1-13(21)5-15-2-17(25(33)10-23(15)31)7-19-4-20(28(36)12-27(19)35)8-18-3-16(6-14)24(32)11-26(18)34/h1-4,9-12,29-36H,5-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVGKLVZOQWYWTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51416
relationship: has_parent_hydride CHEBI:51202

[Term]
id: CHEBI:51420
name: 2,8,14,20-tetrapentylcalixresorc[4]arene
def: "A substituted calixresorcarene that has formula C48H64O8." []
synonym: "2,8,14,20-tetrapentylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H64O8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H64O8/c1-5-9-13-17-29-33-21-35(43(51)25-41(33)49)30(18-14-10-6-2)37-23-39(47(55)27-45(37)53)32(20-16-12-8-4)40-24-38(46(54)28-48(40)56)31(19-15-11-7-3)36-22-34(29)42(50)26-44(36)52/h21-32,49-56H,5-20H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRJAHNNLOBUXBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51419

[Term]
id: CHEBI:51418
name: calixresorc[6]arene
def: "A calixresorcarene that has formula C42H36O12." []
synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H36O12" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H36O12/c43-31-13-32(44)20-1-19(31)7-21-2-23(35(47)14-33(21)45)9-25-4-27(39(51)16-37(25)49)11-29-6-30(42(54)18-41(29)53)12-28-5-26(38(50)17-40(28)52)10-24-3-22(8-20)34(46)15-36(24)48/h1-6,13-18,43-54H,7-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUESIFOHXFULEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51416
relationship: has_parent_hydride CHEBI:51252

[Term]
id: CHEBI:52681
name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether
def: "A phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." []
synonym: "3-methoxy-5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKGSHNPKQBMHTD-AFJQJTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25235
is_a: CHEBI:33853

[Term]
id: CHEBI:52680
name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol
def: "A resorcinol compound having an 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." []
synonym: "5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol" RELATED [UniProt:]
synonym: "5-(8Z,11Z,14-Pentadecatrienyl)resorcinol" RELATED [ChemIDplus:]
synonym: "Cardol triene" RELATED [ChemIDplus:]
synonym: "C21H30O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOXBEOHCOCMKAC-UTOQUPLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52731

[Term]
id: CHEBI:52678
name: 3-methoxyphenol
def: "A phenol having a methoxy-substituent at the 3-position." []
synonym: "m-Guaiacol" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-3-methoxybenzene" RELATED [ChemIDplus:]
synonym: "Resorcinol monomethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "3-Hydroxyanisole" RELATED [ChemIDplus:]
synonym: "3-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Methoxyphenol" RELATED [ChemIDplus:]
synonym: "Resorcinol methyl ether" RELATED [ChemIDplus:]
synonym: "m-Hydroxyanisole" RELATED [ChemIDplus:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASHGTJPOSUFTGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:25235

[Term]
id: CHEBI:52679
name: 5-alkylresorcinol
def: "A resorcinol compound having an alkyl substituent at the 5-position." []
synonym: "5-alkylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O2R" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33572

[Term]
id: CHEBI:2120
name: cardol
def: "Resorcinol substituted at position 5 by a pentadecyl chain." []
synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Pentadecylresorcinol" RELATED [KEGG COMPOUND:]
synonym: "Cardol" EXACT [KEGG COMPOUND:]
synonym: "C21H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVVSCMOUFCNCGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52679

[Term]
id: CHEBI:16536
name: orcinol
alt_id: CHEBI:7780
alt_id: CHEBI:25694
alt_id: CHEBI:14697
def: "A 5-alkylresorcinol that has formula C7H8O2." []
synonym: "5-methylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methylresorcinol" RELATED [KEGG COMPOUND:]
synonym: "3,5-Toluenediol" RELATED [KEGG COMPOUND:]
synonym: "3,5-Dihydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "5-Methyl-1,3-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "Orcinol" EXACT [KEGG COMPOUND:]
synonym: "3,5-dihydroxytoluene" RELATED [ChEBI:]
synonym: "5-methyl-1,3-benzenediol" RELATED [ChEBI:]
synonym: "5-methylresorcinol" RELATED [ChEBI:]
synonym: "3,5-toluenediol" RELATED [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIPPWFOQEKKFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52679
is_a: CHEBI:24751

[Term]
id: CHEBI:52730
name: 5-alkenylresorcinol
def: "A resorcinol compound having an alkenyl substituent at the 5-position." []
synonym: "5-alkenylresorcinols" RELATED [ChEBI:]
synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33572

[Term]
id: CHEBI:2022
name: 5-(heptadec-12-enyl)resorcinol
def: "A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position." []
synonym: "5-(Heptadec-12-enyl)resorcinol" EXACT [KEGG COMPOUND:]
synonym: "5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H38O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDUIMXINOLVPCT-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52730

[Term]
id: CHEBI:3104
name: 5-[(8Z)-pentadec-8-enyl]resorcinol
def: "A 5-alkenylresorcinol that has formula C21H34O2." []
synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bilobol" RELATED [KEGG COMPOUND:]
synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" RELATED [KEGG COMPOUND:]
synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUGAUFMQYWZJAB-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52730

[Term]
id: CHEBI:52731
name: 5-alkatrienylresorcinol
def: "A resorcinol compound having an alkatrienyl substituent at the 5-position." []
synonym: "5-alkatrienylresorcinols" RELATED [ChEBI:]
synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33572

[Term]
id: CHEBI:61089
name: 4-methyl-5-pentylbenzene-1,3-diol
def: "A resorcinol having methyl and pentyl groups at positions 4 and 5 respectively." []
synonym: "4-methyl-5-pentylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCc1cc(O)cc(O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)8-12(14)9(10)2/h7-8,13-14H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUXFFBBWEJOYAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33572

[Term]
id: CHEBI:17701
name: benzenediol
alt_id: CHEBI:13878
alt_id: CHEBI:3027
synonym: "dihydroxybenzene" RELATED [ChEBI:]
synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenediol" EXACT [UniProt:]
synonym: "Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33570

[Term]
id: CHEBI:18135
name: catechol
alt_id: CHEBI:13950
alt_id: CHEBI:135158
alt_id: CHEBI:41441
alt_id: CHEBI:23054
alt_id: CHEBI:3467
def: "Compound comprising a benzene core carrying two hydroxy substituents ortho to each other." []
synonym: "2-hydroxyphenol" RELATED [ChEBI:]
synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrocatechin" RELATED [ChEBI:]
synonym: "alpha-hydroxyphenol" RELATED [ChEBI:]
synonym: "o-hydroxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "catechol" EXACT [UniProt:]
synonym: "benzene-1,2-diol" RELATED [PDBeChem:]
synonym: "Pyrocatechol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "1,2-Benzenediol" RELATED [KEGG COMPOUND:]
synonym: "Catechol" EXACT [KEGG COMPOUND:]
synonym: "Brenzcatechin" RELATED [KEGG COMPOUND:]
synonym: "o-Benzenediol" RELATED [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17701
relationship: is_conjugate_acid_of CHEBI:50524
is_a: CHEBI:33566

[Term]
id: CHEBI:59075
name: 4-allyl-2-isopropoxyphenol
def: "An analogue of eugenol in which an isopropoxy group replaces the methoxy group." []
synonym: "2-isopropoxy-4-allylphenol" RELATED [ChEBI:]
synonym: "2-(1-methylethoxy)-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:]
synonym: "4-allyl-2-isopropoxy-phenol" RELATED [ChEBI:]
synonym: "4-allyl-2-isopropoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Oc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICVLUTHYXHYLPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59086
name: 2-isopropoxy-4-propenylphenol
def: "An analogue of isoeugenol in which an isopropoxy group replaces the methoxy group." []
synonym: "2-isopropoxy-4-(prop-1-enyl)phenol" RELATED [ChEBI:]
synonym: "2-Isopropoxy-4-(1-propen-1-yl)phenol" RELATED [ChEBI:]
synonym: "2-(1-methylethoxy)-4-(1-propen-1-yl)-phenol" RELATED [ChEBI:]
synonym: "2-isopropoxy-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC=Cc1ccc(O)c(OC(C)C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4-9,13H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNFIZLXNKLSOAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:17594
name: hydroquinone
alt_id: CHEBI:5793
alt_id: CHEBI:24645
alt_id: CHEBI:14416
def: "Aromatic compound comprising benzene core carrying two hydroxy substituents para to each other." []
synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "Eldoquin" RELATED [ChemIDplus:]
synonym: "p-Benzenediol" RELATED [KEGG COMPOUND:]
synonym: "Quinol" RELATED [KEGG COMPOUND:]
synonym: "Hydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Benzenediol" RELATED [KEGG COMPOUND:]
synonym: "1,4-Dihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "Benzene-1,4-diol" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyphenol" RELATED [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17701

[Term]
id: CHEBI:23147
name: chlorohydroquinones
is_a: CHEBI:24646
is_a: CHEBI:36683

[Term]
id: CHEBI:27675
name: chlorohydroquinone
alt_id: CHEBI:3626
alt_id: CHEBI:23146
def: "A benzenediol that consists of hydroquinone bearing a single chloro substituent." []
synonym: "2-Chlorohydroquinone" RELATED [ChemIDplus:]
synonym: "1,4-dihydroxyl-2-chlorobenzene" RELATED [UM-BBD:]
synonym: "2-chloro-1,4-benzenediol" RELATED [UM-BBD:]
synonym: "2-chlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-1,4-hydroxyquinone" RELATED [ChemIDplus:]
synonym: "Monochlorohydroquinone" RELATED [ChemIDplus:]
synonym: "2,5-Dihydroxychlorobenzene" RELATED [ChemIDplus:]
synonym: "Chlorohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dihydroxyl-2-chlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "Chloroquinol" RELATED [KEGG COMPOUND:]
synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJPXTSMULZANCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23147

[Term]
id: CHEBI:23700
name: dichlorohydroquinone
is_a: CHEBI:23147

[Term]
id: CHEBI:27545
name: 2,5-Dichlorohydroquinone
alt_id: CHEBI:932
alt_id: CHEBI:19376
is_a: CHEBI:23700

[Term]
id: CHEBI:27633
name: 2,6-Dichlorohydroquinone
alt_id: CHEBI:944
alt_id: CHEBI:19394
is_a: CHEBI:23700

[Term]
id: CHEBI:17042
name: tetrachlorohydroquinone
alt_id: CHEBI:15217
alt_id: CHEBI:26891
alt_id: CHEBI:9472
def: "The 3,6-dihydroxy derivative of 1,2,4,5-tetrachlorobenzene." []
synonym: "tetrachloro-p-benzohydroquinone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeCH" RELATED [UM-BBD:]
synonym: "2,3,5,6-tetrachloro-1,4-benzenediol" RELATED [ChemIDplus:]
synonym: "dihydro-p-chloranil" RELATED [ChemIDplus:]
synonym: "2,3,5,6-Tetrachlorohydroquinone" RELATED [KEGG COMPOUND:]
synonym: "Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H2Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57994
is_a: CHEBI:23147

[Term]
id: CHEBI:27101
name: trichlorohydroquinone
is_a: CHEBI:23147

[Term]
id: CHEBI:28263
name: 2,3,6-Trichlorohydroquinone
alt_id: CHEBI:867
alt_id: CHEBI:19300
is_a: CHEBI:27101

[Term]
id: CHEBI:18305
name: hydroquinone O-beta-D-glucopyranoside
alt_id: CHEBI:14417
alt_id: CHEBI:2806
def: "A beta-D-glucoside that has formula C12H16O7." []
synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ursin" RELATED [KEGG COMPOUND:]
synonym: "Uvasol" RELATED [KEGG COMPOUND:]
synonym: "Arbutin" RELATED [KEGG COMPOUND:]
synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [KEGG COMPOUND:]
synonym: "C12H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJRNKVDFDLYUGJ-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:19390
name: 2,6-dibromohydroquinone
def: "A bromohydrocarbon that has formula C6H4Br2O2." []
synonym: "2,6-dibromobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2O2" RELATED FORMULA [UM-BBD:]
synonym: "Oc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IELUPRVYGHTVHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22926

[Term]
id: CHEBI:34380
name: monobenzone
def: "The monobenzyl ether of hydroquinone.  It is used as a topical drug for medical depigmentation." []
synonym: "Monobenzyl hydroquinone" RELATED [ChemIDplus:]
synonym: "monobenzona" RELATED INN [ChemIDplus:]
synonym: "Hydroquinone benzyl ether" RELATED [ChemIDplus:]
synonym: "monobenzone" RELATED INN [ChemIDplus:]
synonym: "Benzyl p-hydroxyphenyl ether" RELATED [ChemIDplus:]
synonym: "4-(Benzyloxyl)phenol" RELATED [KEGG COMPOUND:]
synonym: "4-(Phenylmethoxy)phenol" RELATED [KEGG COMPOUND:]
synonym: "p-(Benzyloxy)phenol" RELATED [ChemIDplus:]
synonym: "4-Benzyloxyphenol" RELATED [ChemIDplus:]
synonym: "monobenzonum" RELATED INN [ChemIDplus:]
synonym: "p-Hydroxyphenyl benzyl ether" RELATED [ChemIDplus:]
synonym: "4-(benzyloxy)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroquinone monobenzyl ether" RELATED [ChemIDplus:]
synonym: "C13H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(OCc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59859

[Term]
id: CHEBI:428158
name: 4-Benzyloxy-phenol
is_a: CHEBI:59859

[Term]
id: CHEBI:52021
name: 6-decylubiquinol
def: "A benzenediol that has formula C19H32O4." []
synonym: "Decylubiquinol" RELATED [SUBMITTER:]
synonym: "2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Decylubiquinol" EXACT [KEGG COMPOUND:]
synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "C19H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZPHMACGWIAGFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33570

[Term]
id: CHEBI:33566
name: catechols
alt_id: CHEBI:13628
alt_id: CHEBI:18862
is_a: CHEBI:33570

[Term]
id: CHEBI:55497
name: litreol
def: "A derivative of catechol carrying a pentadecenyl substituent at position 3." []
synonym: "3-[(10Z)-pentadec-10-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-3-(10-Pentadecenyl)-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "3-(Pentadec-10-enyl)catechol" RELATED [ChemIDplus:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,15,17-18,22-23H,2-4,7-14,16H2,1H3/b6-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXZPKABXYFJVLD-WAYWQWQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:27381
name: 2,2',3-trihydroxydiphenyl ether
alt_id: CHEBI:19277
alt_id: CHEBI:853
def: "Diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups." []
synonym: "2,3,2'-trihydroxydiphenyl ether" RELATED [ChEBI:]
synonym: "3-(2-hydroxyphenoxy)catechol" RELATED [ChEBI:]
synonym: "3-(2-hydroxyphenoxy)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',3-Trihydroxydiphenylether" RELATED [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1Oc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEAZDMSYJLCYDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:33566
is_a: CHEBI:33853

[Term]
id: CHEBI:59106
name: 5,6-dimethyl-3-pentadecylcatechol
def: "Catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group." []
synonym: "3,4-dimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-di-Me-PDC" RELATED [ChEBI:]
synonym: "3,4-dimethyl-6-pentadecylcatechol" RELATED [ChEBI:]
synonym: "C23H40O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20(3)22(24)23(21)25/h18,24-25H,4-17H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PICSKMJWWDBMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:59109
name: 4,5,6-trimethyl-3-pentadecylcatechol
def: "Catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group." []
synonym: "3,4,5-trimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5,6-tri-Me-PDC" RELATED [ChEBI:]
synonym: "3,4,5-trimethyl-6-pentadecylcatechol" RELATED [ChEBI:]
synonym: "C24H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(3)19(2)21(4)23(25)24(22)26/h25-26H,5-18H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDSXBSAASMZCGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:59111
name: 3-pentadecylcatechol
alt_id: CHEBI:103066
def: "Catechol substituted at position 3 with a pentadecyl group." []
synonym: "3-n-Pentadecylcatechol" RELATED [ChemIDplus:]
synonym: "Dihydrorhengol" RELATED [ChemIDplus:]
synonym: "3-Pentadecylcatechol" EXACT [ChemIDplus:]
synonym: "3-n-Pentadecylpyrocatechol" RELATED [ChemIDplus:]
synonym: "3-Pentadecacatechol" RELATED [ChemIDplus:]
synonym: "Hydroureshiol" RELATED [ChemIDplus:]
synonym: "Tetrahydrourushiol" RELATED [ChemIDplus:]
synonym: "3-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Pentadecyl-benzene-1,2-diol" RELATED [ChEMBL:]
synonym: "PDC" RELATED [ChEBI:]
synonym: "C21H36O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQTMTQZSOJMZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:59112
name: 3-heptadecylcatechol
def: "Catechol substituted at position 3 with a heptadecyl group." []
synonym: "3-n-heptadecylcatechol" RELATED [ChEBI:]
synonym: "3-heptadecylpyrocatechol" RELATED [ChEBI:]
synonym: "3-heptadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-n-heptadecylpyrocatechol" RELATED [ChEBI:]
synonym: "HDC" RELATED [ChEBI:]
synonym: "3-Heptadecyl-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "C23H40O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXRKLUVKXMAMOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:1387
name: 3,4-dihydroxyphenylethyleneglycol
def: "A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position." []
synonym: "2-hydroxy-2-(3,4-dihydroxy)phenylethanol" RELATED [ChEBI:]
synonym: "3,4-dihydroxyphenylethyl glycol" RELATED [ChEBI:]
synonym: "(3,4-dihydroxyphenyl)ethylene glycol" RELATED [ChEBI:]
synonym: "3,4-dihydroxyphenethyl glycol" RELATED [ChEBI:]
synonym: "Dihydroxyphenylethylene glycol" RELATED [ChemIDplus:]
synonym: "DOPEG" RELATED [ChemIDplus:]
synonym: "DHPG" RELATED [MetaCyc:]
synonym: "beta,3,4-trihydroxy phenethyl alcohol" RELATED [ChEBI:]
synonym: "3,4-Dihydroxyphenylglycol" RELATED [ChemIDplus:]
synonym: "4-(1,2-dihydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyphenylethyleneglycol" EXACT [UniProt:]
synonym: "1-(3,4-dihydroxyphenyl)-1,2-ethanediol" RELATED [ChEBI:]
synonym: "C8H10O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
is_a: CHEBI:33573

[Term]
id: CHEBI:28979
name: 4'-chlorobiphenyl-2,3-diol
alt_id: CHEBI:19317
alt_id: CHEBI:883
def: "A diol that has formula C12H9ClO2." []
synonym: "4'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(-c2ccc(Cl)cc2)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVSRTUCUOATCJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23824
is_a: CHEBI:36683
is_a: CHEBI:33566

[Term]
id: CHEBI:28974
name: (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:10463
alt_id: CHEBI:23278
def: "A cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at  C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively." []
synonym: "(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C12H11ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUTJOUWLKSMLFP-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23469
is_a: CHEBI:36683

[Term]
id: CHEBI:49509
name: 2',6'-dichlorobiphenyl-2,3-diol
alt_id: CHEBI:32923
alt_id: CHEBI:49508
def: "A hydroxybiphenyl in which one of the phenyl rings is substituted at C-2 and C-3 by hydroxy groups while the other is chloro-substituted at the 2- and 6- positions." []
synonym: "2',6'-dichloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" RELATED [PDBeChem:]
synonym: "C12H8Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1O)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCZUCSAAGDCHHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681
is_a: CHEBI:36683
is_a: CHEBI:33566

[Term]
id: CHEBI:49512
name: 2'-chlorobiphenyl-2,3-diol
alt_id: CHEBI:49511
alt_id: CHEBI:32919
def: "A hydroxybiphenyl in which one of the phenyl rings is substituted at C-2 and C-3 by hydroxy groups while the other is chloro-substituted at the 2-position." []
synonym: "2'-CHLORO-BIPHENYL-2,3-DIOL" RELATED [PDBeChem:]
synonym: "2'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9ClO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1O)-c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNGROCQMAKYWRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681
is_a: CHEBI:33566
is_a: CHEBI:36683

[Term]
id: CHEBI:62729
name: 3-(all-trans-polyprenyl)benzene-1,2-diol
def: "Any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group." []
synonym: "2-all-trans-polyprenyl-6-hydroxyphenol" RELATED [ChEBI:]
synonym: "3-(all-trans-polyprenyl)benzene-1,2-diol" EXACT [UniProt:]
synonym: "3-(all-trans-polyprenyl)catechol" RELATED [ChEBI:]
synonym: "3-(all-trans-polyprenyl)catechols" RELATED [ChEBI:]
synonym: "C6H6O2.(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNAMDTZXWFAQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566

[Term]
id: CHEBI:1233
name: 3-(all-trans-octaprenyl)benzene-1,2-diol
alt_id: CHEBI:62730
def: "A 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety." []
synonym: "3-(all-trans-octaprenyl)benzene-1,2-diol" EXACT [UniProt:]
synonym: "3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenyl-6-hydroxyphenol" RELATED [KEGG COMPOUND:]
synonym: "C46H70O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNPGYMZVNLIZLD-BQFKTQOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62729

[Term]
id: CHEBI:23138
name: chlorocatechol
is_a: CHEBI:33566
is_a: CHEBI:36683

[Term]
id: CHEBI:27715
name: 3-chlorocatechol
alt_id: CHEBI:1474
alt_id: CHEBI:19986
def: "A chlorocatechol that has formula C6H5ClO2." []
synonym: "3-chloropyrocatechol" RELATED [ChemIDplus:]
synonym: "3-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQKDZDYQXPOXEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23138

[Term]
id: CHEBI:27772
name: 4-chlorocatechol
alt_id: CHEBI:20338
alt_id: CHEBI:1806
def: "A chlorocatechol that has formula C6H5ClO2." []
synonym: "4-chloro-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "4-chloropyrocatechol" RELATED [ChemIDplus:]
synonym: "4-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Chlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(Cl)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23138

[Term]
id: CHEBI:23699
name: dichlorocatechol
is_a: CHEBI:23138

[Term]
id: CHEBI:15788
name: 3,5-dichlorocatechol
alt_id: CHEBI:19905
alt_id: CHEBI:1401
alt_id: CHEBI:11707
def: "A dichlorocatechol that has formula C6H4Cl2O2." []
synonym: "3,5-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dichlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSXYVLIPQMXCBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23699

[Term]
id: CHEBI:28318
name: 3,6-dichlorocatechol
alt_id: CHEBI:19916
alt_id: CHEBI:1415
def: "A dichlorocatechol that has formula C6H4Cl2O2." []
synonym: "3,6-dichloro-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "3,6-dichloropyrocatechol" RELATED [UM-BBD:]
synonym: "3,6-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Dichlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)ccc(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLCABUKQCUOXNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23699

[Term]
id: CHEBI:26889
name: tetrachlorocatechol
def: "A chlorocatechol that has formula C6H2Cl4O2." []
synonym: "tetrachlorocatechol" EXACT [UM-BBD:]
synonym: "tetrachloropyrocatechol" RELATED [ChemIDplus:]
synonym: "tetrachloro-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "3,4,5,6-tetrachlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,5,6-tetrachlorocatechol" RELATED [ChemIDplus:]
synonym: "C6H2Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRBMVWQICIXSEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23138

[Term]
id: CHEBI:27097
name: trichlorocatechol
is_a: CHEBI:23138

[Term]
id: CHEBI:32971
name: 3,4,6-trichlorocatechol
alt_id: CHEBI:19870
alt_id: CHEBI:31090
def: "A trichlorocatechol that has formula C6H3Cl3O2." []
synonym: "3,4,6-trichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,6-trichloro-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "3,4,6-trichloropyrocatechol" RELATED [ChemIDplus:]
synonym: "3,4,6-Trichlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cc(Cl)c(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZHZRJKVYOHNTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27097

[Term]
id: CHEBI:28288
name: 5-chloro-3-methylcatechol
alt_id: CHEBI:20559
alt_id: CHEBI:2044
def: "A methylcatechol that has formula C7H7ClO2." []
synonym: "5-chloro-3-methyl-1,2-benzenediol" RELATED [ChemIDplus:]
synonym: "5-chloro-3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Chloro-3-methylcatechol" EXACT [KEGG COMPOUND:]
synonym: "C7H7ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(Cl)cc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEMKYMVOIBWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23138
is_a: CHEBI:25289

[Term]
id: CHEBI:46745
name: 2,3-dihydroxy-DDT
alt_id: CHEBI:19314
alt_id: CHEBI:880
def: "A chlorocatechol that has formula C14H9Cl5O2." []
synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxy DDT" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "C14H9Cl5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCDSWTZUKCXFRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23138

[Term]
id: CHEBI:46744
name: DDT-2,3-dihydrodiol
def: "The cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions." []
synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11Cl5O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSABQSGIWIDCHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23469

[Term]
id: CHEBI:46743
name: (1S,2S)-DDT-2,3-dihydrodiol
alt_id: CHEBI:10465
alt_id: CHEBI:23280
def: "A DDT-2,3-dihydrodiol that has formula C14H11Cl5O2." []
synonym: "(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydrodiol DDT" RELATED [KEGG COMPOUND:]
synonym: "C14H11Cl5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSABQSGIWIDCHM-LWNNLKQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46744

[Term]
id: CHEBI:18887
name: cyclohexa-3,5-diene-1,2-diol
def: "A catechol that has formula C6H8O2." []
synonym: "cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dihydrobenzene-1,2-diol" RELATED [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33566
relationship: has_parent_hydride CHEBI:37610

[Term]
id: CHEBI:16190
name: cis-cyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:12788
alt_id: CHEBI:12799
alt_id: CHEBI:23264
alt_id: CHEBI:10457
def: "A cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." []
synonym: "cis-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:]
synonym: "rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "cis-Benzeneglycol" RELATED [KEGG COMPOUND:]
synonym: "cis-Cyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-OLQVQODUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18887

[Term]
id: CHEBI:19981
name: (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol
def: "An organochlorine compound that has formula C6H7ClO2." []
synonym: "(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:]
synonym: "C6H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(Cl)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEKJBAXHIQWXBY-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:28957
name: 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:19915
alt_id: CHEBI:1414
def: "An organochlorine compound that has formula C6H6Cl2O2." []
synonym: "rel-(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" RELATED [IUPAC:]
synonym: "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [KEGG COMPOUND:]
synonym: "C6H6Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPONHQROCKGAME-OLQVQODUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:19869
name: (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol
def: "An organochlorine compound that has formula C6H5Cl3O2." []
synonym: "3,4,6-trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:]
synonym: "(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Cl3O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REPDFJGEZLAWCC-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37610
is_a: CHEBI:36683

[Term]
id: CHEBI:16740
name: trans-cyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:27037
synonym: "rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18887

[Term]
id: CHEBI:10702
name: (1R,2R)-cyclohexa-3,5-diene-1,2-diol
def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." []
synonym: "(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16740

[Term]
id: CHEBI:12855
name: (1S,2S)-cyclohexa-3,5-diene-1,2-diol
def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." []
synonym: "(1S,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16740

[Term]
id: CHEBI:20016
name: 3-ethylcatechols
is_a: CHEBI:33566

[Term]
id: CHEBI:16572
name: 3-ethylcatechol
alt_id: CHEBI:11794
alt_id: CHEBI:20015
alt_id: CHEBI:1500
def: "An aromatic diol that consists of catechol bearing a single ethyl substituent at position 3." []
synonym: "3-ethylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ethyl-benzene-1,2-diol" RELATED [ChEBI:]
synonym: "2,3-dihydroxyethylbenzene" RELATED [ChEBI:]
synonym: "2,3-Dihydroxyethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "3-Ethyl-benzene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "3-Ethylcatechol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUCQGNWZASKXNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20016

[Term]
id: CHEBI:16843
name: cis-1,2-dihydro-3-ethylcatechol
alt_id: CHEBI:10456
alt_id: CHEBI:23263
alt_id: CHEBI:12787
def: "A 3-ethylcatechol that has formula C8H12O2." []
synonym: "rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydroxy-2,3-dihydroethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "cis-1,2-Dihydro-3-ethylcatechol" EXACT [KEGG COMPOUND:]
synonym: "cis-2,3-dihydroxy-2,3-dihydroethylbenzene" RELATED [ChEBI:]
synonym: "cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene" RELATED [ChEBI:]
synonym: "cis-1,2-dihydro-3-ethylcatechol" EXACT [ChEBI:]
synonym: "C8H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BACDCBUEYBFLFV-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20016

[Term]
id: CHEBI:28708
name: 3-Isopropylcatechol
alt_id: CHEBI:20093
alt_id: CHEBI:1564
is_a: CHEBI:33566

[Term]
id: CHEBI:27739
name: 3-Vinylcatechol
alt_id: CHEBI:20206
alt_id: CHEBI:1672
is_a: CHEBI:33566

[Term]
id: CHEBI:20412
name: 4-hydroxymethylcatechol
is_a: CHEBI:33566

[Term]
id: CHEBI:16318
name: 4-nitrocatechol
alt_id: CHEBI:40103
alt_id: CHEBI:20456
alt_id: CHEBI:1912
alt_id: CHEBI:12033
def: "A catechol that has formula C6H5NO4." []
synonym: "4-nitrobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitropyrocatechol" RELATED [ChemIDplus:]
synonym: "1,2-Dihydroxy-4-nitrobenzene" RELATED [UM-BBD:]
synonym: "4-Nitrocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57730
is_a: CHEBI:33566

[Term]
id: CHEBI:25289
name: methylcatechols
is_a: CHEBI:33566

[Term]
id: CHEBI:18404
name: 3-methylcatechol
alt_id: CHEBI:887
alt_id: CHEBI:43829
alt_id: CHEBI:11857
alt_id: CHEBI:20127
def: "A methylcatechol that has formula C7H8O2." []
synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "3-Methylcatechol" EXACT [KEGG COMPOUND:]
synonym: "2,3-dihydroxytoluene" RELATED [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25289

[Term]
id: CHEBI:27472
name: 3-tert-Butyl-5-methylcatechol
alt_id: CHEBI:20203
alt_id: CHEBI:1682
is_a: CHEBI:25289

[Term]
id: CHEBI:17254
name: 4-methylcatechol
alt_id: CHEBI:20442
alt_id: CHEBI:12025
alt_id: CHEBI:1897
alt_id: CHEBI:43962
def: "A methylcatechol having a single methyl substituent at the 4-position." []
synonym: "4-Methylpyrocatechol" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-4-methylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "Homopyrocatechol" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:]
synonym: "p-Methylcatechol" RELATED [ChemIDplus:]
synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Homocatechol" RELATED [ChemIDplus:]
synonym: "Toluene-3,4-diol" RELATED [ChemIDplus:]
synonym: "p-Methylpyrocatechol" RELATED [ChemIDplus:]
synonym: "3,4-dihydroxytoluene" RELATED [ChEBI:]
synonym: "4-methyl-1,2-benzenediol" RELATED [ChEBI:]
synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [ChEBI:]
synonym: "4-Methyl-1,2-benzenediol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [KEGG COMPOUND:]
synonym: "4-Methylcatechol" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25289

[Term]
id: CHEBI:25288
name: methylcatechol
is_a: CHEBI:25289

[Term]
id: CHEBI:24646
name: hydroquinones
def: "Benzenediol compounds having the hydroxy substituents in the 1- and 4-positions." []
is_a: CHEBI:33570

[Term]
id: CHEBI:13769
name: aminohydroquinone
def: "A hydroquinone that has formula C6H7NO2." []
synonym: "2-aminobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBXKRBZKPQBLOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24646

[Term]
id: CHEBI:51475
name: naphthohydroquinone
synonym: "naphthohydroquinones" RELATED [ChEBI:]
synonym: "naphthohydroquinone" EXACT [ChEBI:]
is_a: CHEBI:24646

[Term]
id: CHEBI:25480
name: naphthohydroquinone antibiotic
is_a: CHEBI:49319
is_a: CHEBI:51475

[Term]
id: CHEBI:26253
name: polyprenylhydroquinone
def: "A hydroquinone compound having a polyprenyl substituent in an unspecified position." []
is_a: CHEBI:24646

[Term]
id: CHEBI:24233
name: geranylhydroquinone
def: "A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group." []
synonym: "geroquinol" RELATED INN [ChemIDplus:]
synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-diprenyl-1,4-hydroquinone" RELATED [ChEBI:]
synonym: "trans-(3,7-dimethyl-2,6-octadienyl)hydroquinone" RELATED [ChEBI:]
synonym: "geroquinolum" RELATED INN [ChemIDplus:]
synonym: "geranyl-1,4-benzenediol" RELATED [ChEBI:]
synonym: "trans-1,4-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)benzene" RELATED [ChEBI:]
synonym: "C16H22O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSCRTFONTNMQBL-NTUHNPAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253
is_a: CHEBI:26873

[Term]
id: CHEBI:61158
name: 3''-hydroxy-geranylhydroquinone
def: "A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group." []
synonym: "3''-hydroxygeranylhydroquinone" RELATED [ChEBI:]
synonym: "2-[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(CO)=C\\Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIPPNUPHXUEYHJ-MLPAPPSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253
is_a: CHEBI:26873

[Term]
id: CHEBI:16323
name: plastoquinol-1
alt_id: CHEBI:8261
alt_id: CHEBI:14844
alt_id: CHEBI:26161
def: "A polyprenylhydroquinone that has formula C23H36O2." []
synonym: "2,3-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Plastoquinol-1" EXACT [KEGG COMPOUND:]
synonym: "C23H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(O)C(C)=C(C)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H36O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15,22-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKLRHNCCGMWPCV-OUBUNXTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:28433
name: phyllohydroquinone
alt_id: CHEBI:27303
alt_id: CHEBI:10011
def: "A polyprenylhydroquinone that has formula C31H48O2." []
synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytonadiol" RELATED [ChemIDplus:]
synonym: "vitamin K1 hydroquinone" RELATED [ChemIDplus:]
synonym: "Vitamin K hydroquinone" RELATED [KEGG COMPOUND:]
synonym: "C31H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUFJIHPUGZHTHL-NKFFZRIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:18151
name: menaquinol
alt_id: CHEBI:6748
alt_id: CHEBI:60024
alt_id: CHEBI:15028
alt_id: CHEBI:14581
alt_id: CHEBI:8783
alt_id: CHEBI:18158
alt_id: CHEBI:26525
def: "Any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.." []
synonym: "Vitamin K2 hydroquinone" RELATED [KEGG COMPOUND:]
synonym: "Reduced vitamin K2" RELATED [KEGG COMPOUND:]
synonym: "Reduced menaquinone" RELATED [KEGG COMPOUND:]
synonym: "Menaquinol" EXACT [KEGG COMPOUND:]
synonym: "a menaquinol" RELATED [UniProt:]
synonym: "C16H18O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDCOZNXXVWWVAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:61684
name: menaquinol-8
def: "A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units." []
synonym: "reduced menaquinone-8" RELATED [ChEBI:]
synonym: "MKH2-8" RELATED [ChEBI:]
synonym: "2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Reduced menaquinone-8" RELATED [SUBMITTER:]
synonym: "menaquinol-8" EXACT [UniProt:]
synonym: "C51H74O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIEZRVBFVPGODT-WQWYCSGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18151

[Term]
id: CHEBI:55437
name: 2-demethylmenaquinol
def: "A polyprenylnaphthohydroquinone compound having a polyprenyl substituent of unspecified chain-length at the 2-position." []
synonym: "a 2-demethylmenaquinol" RELATED [UniProt:]
synonym: "2-demethylmenaquinols" RELATED [ChEBI:]
synonym: "C15H16O2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCAWOWBPYYYZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:60655
name: 6-methoxy-2-octaprenylhydroquinone
def: "A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6." []
synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methoxy-2-octaprenylquinol" RELATED [ChEBI:]
synonym: "2-octaprenyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "C47H72O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZFRMASEEPTBAQ-MYCGWMCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:60656
name: 5-methoxy-2-methyl-3-octaprenylhydroquinone
def: "A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively." []
synonym: "6-methoxy-3-methyl-2-octaprenylhydroquinone" RELATED [ChEBI:]
synonym: "5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "6-methoxy-3-methyl-2-octaprenylquinol" RELATED [ChEBI:]
synonym: "5-methoxy-2-methyl-3-octaprenylquinol" RELATED [ChEBI:]
synonym: "3-octaprenyl-2-methyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "C48H74O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDSGDGSLNMIMKU-KFSSTAEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:52970
name: ubiquinol-6
def: "A ubiquinol compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2." []
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H60O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYOSCPIQEYRQEO-LPHQIWJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17976
is_a: CHEBI:26253

[Term]
id: CHEBI:61473
name: all-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone
def: "A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively." []
synonym: "3-hexaprenyl-2-methyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol" RELATED [UniProt:]
synonym: "2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "6-methoxy-3-methyl-2-hexaprenylhydroquinone" RELATED [ChEBI:]
synonym: "6-methoxy-3-methyl-2-hexaprenylquinol" RELATED [ChEBI:]
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methoxy-2-methyl-3-hexaprenylquinol" RELATED [ChEBI:]
synonym: "5-methoxy-2-methyl-3-hexaprenylhydroquinone" RELATED [ChEBI:]
synonym: "C38H58O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATQQULXELMEJIX-NSUIJKAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:61472
name: all-trans-6-methoxy-2-hexaprenylhydroquinone
def: "A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6." []
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methoxy-3-hexaprenylhydroquinone" RELATED [ChEBI:]
synonym: "5-methoxy-3-hexaprenylquinol" RELATED [ChEBI:]
synonym: "3-hexaprenyl-5-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol" RELATED [UniProt:]
synonym: "2-hexaprenyl-6-methoxy-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "6-methoxy-2-hexaprenylquinol" RELATED [ChEBI:]
synonym: "6-methoxy-2-hexaprenylhydroquinone" RELATED [ChEBI:]
synonym: "C37H56O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAGWHOPYPMUKOK-FRICUITQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:61682
name: ubiquinol-8
def: "A ubiquinol compound having a (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl substituent at position 2." []
synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ubiquinol(8)" RELATED [ChEBI:]
synonym: "reduced coenzyme Q8" RELATED [ChEBI:]
synonym: "ubiquinol-8" EXACT [UniProt:]
synonym: "C49H76O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOJUQFSPYHMHEO-SGHXUWJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17976
is_a: CHEBI:26253

[Term]
id: CHEBI:61705
name: 3-demethylubiquinol-8
def: "A polyprenylhydroquinone having the structure of ubiquinol-8 with hydroxy replacing methoxy at C-5." []
synonym: "OMHMB" RELATED [SUBMITTER:]
synonym: "3-demethylubiquinol-8" EXACT [UniProt:]
synonym: "2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol" RELATED [SUBMITTER:]
synonym: "3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H74O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QURLIMHPCRKMJP-WDXILIIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:61873
name: 2-demethylmenaquinol-8
def: "A polyprenylhydroquinone whose structure comprises a benzohydroquinone nucleus and a side chain of eight isoprenoid units." []
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H72O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGYPGICSXJEKCG-AENDIINCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:62192
name: plastoquinol
def: "A polyprenylhydroquinone that results from the reduction of a plastoquinone to the corresponding hydroquinone." []
synonym: "plastoquinols" RELATED [ChEBI:]
synonym: "C8H10O2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKFUDLTXRQQGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:28026
name: plastoquinol-9
alt_id: CHEBI:8260
alt_id: CHEBI:26160
def: "A plastoquinol in which an all-E nonaprenyl group is attached to position 5 of 2,3-dimethylhydroquinone." []
synonym: "(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-1,4-benzenediol" RELATED [ChemIDplus:]
synonym: "2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "plastoquinol" RELATED [ChemIDplus:]
synonym: "plastoquinol A" RELATED [KEGG COMPOUND:]
synonym: "C53H82O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJBLJLREWPLEPB-IQSNHBBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62192

[Term]
id: CHEBI:17976
name: ubiquinol
alt_id: CHEBI:27182
alt_id: CHEBI:15278
alt_id: CHEBI:9851
def: "A hydroquinone that has formula C14H20O4(C5H8)n." []
synonym: "coenzymes QH2" RELATED [ChEBI:]
synonym: "ubiquinols" RELATED [ChEBI:]
synonym: "a ubiquinol" RELATED [UniProt:]
synonym: "reduced ubiquinone" RELATED [ChEBI:]
synonym: "QH(2)" RELATED [ChEBI:]
synonym: "Ubiquinol" EXACT [KEGG COMPOUND:]
synonym: "QH2" RELATED [KEGG COMPOUND:]
synonym: "CoQH2" RELATED [KEGG COMPOUND:]
synonym: "C14H20O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVLSKGDBUQMDPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24646

[Term]
id: CHEBI:60899
name: ubiquinol-0
def: "The ubiquinol corresponding to ubiquinone-0." []
synonym: "coenzyme Q0 reduced form" RELATED [ChEBI:]
synonym: "2,3-dimethoxy-5-methylhydroquinone" RELATED [ChEBI:]
synonym: "2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene" RELATED [ChEBI:]
synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinol" RELATED [ChEBI:]
synonym: "ubiquinol-0" EXACT [UniProt:]
synonym: "2,3-dimethoxy-5-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O4" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)cc(C)c(O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSBZYDDWLLIJJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17976

[Term]
id: CHEBI:22944
name: butanediols
is_a: CHEBI:23824

[Term]
id: CHEBI:25189
name: 1,4-dimercaptobutane-2,3-diol
def: "A butanediol that has formula C4H10O2S2." []
synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:]
synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22944

[Term]
id: CHEBI:17456
name: dithioerythritol
alt_id: CHEBI:4662
alt_id: CHEBI:14184
alt_id: CHEBI:23851
alt_id: CHEBI:42239
def: "The meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol." []
synonym: "(2R,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:]
synonym: "1,4-dithioerythritol" RELATED [ChemIDplus:]
synonym: "(2R*,3S*)-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:]
synonym: "(2R*,3S*)-1,4-dimercaptobutane-2,3-diol" RELATED [ChemIDplus:]
synonym: "(2R,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:]
synonym: "DTE" RELATED [KEGG COMPOUND:]
synonym: "Dithioerythritol" EXACT [KEGG COMPOUND:]
synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25189

[Term]
id: CHEBI:18320
name: 1,4-dithiothreitol
alt_id: CHEBI:23854
alt_id: CHEBI:4664
alt_id: CHEBI:11174
def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." []
synonym: "Dithiotreitol" RELATED [ChemIDplus:]
synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST Chemistry WebBook:]
synonym: "rac-Dithiothreitol" RELATED [ChemIDplus:]
synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cleland's reagent" RELATED [NIST Chemistry WebBook:]
synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus:]
synonym: "Dithiothreitol" RELATED [KEGG COMPOUND:]
synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:]
synonym: "1,4-Dithiothreitol" EXACT [KEGG COMPOUND:]
synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25189

[Term]
id: CHEBI:42106
name: L-1,4-dithiothreitol
alt_id: CHEBI:42102
alt_id: CHEBI:32885
def: "A 1,4-dithiothreitol that has formula C4H10O2S2." []
synonym: "2,3-DIHYDROXY-1,4-DITHIOBUTANE" RELATED [PDBeChem:]
synonym: "(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-DTT" RELATED [ChemIDplus:]
synonym: "L-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:]
synonym: "(2R,3R)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:]
synonym: "L-1,4-dithiothreitol" EXACT [ChemIDplus:]
synonym: "L-dithiothreitol" RELATED [ChemIDplus:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CS)[C@@H](O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18320

[Term]
id: CHEBI:42170
name: D-1,4-dithiothreitol
alt_id: CHEBI:32886
alt_id: CHEBI:42166
def: "A 1,4-dithiothreitol that has formula C4H10O2S2." []
synonym: "(2S,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:]
synonym: "(2S,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-DTT" RELATED [ChEBI:]
synonym: "D-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChEBI:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18320

[Term]
id: CHEBI:43864
name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
is_a: CHEBI:38418
is_a: CHEBI:22944

[Term]
id: CHEBI:543841
name: dihydrocubebin
alt_id: CHEBI:568541
alt_id: CHEBI:4561
alt_id: CHEBI:582189
def: "Butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (R,R-configuration)." []
synonym: "(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrocubebin" EXACT [ChEMBL:]
synonym: "Dihydrocubebin" EXACT [KEGG COMPOUND:]
synonym: "(-)-dihydrocubebin" RELATED [ChEMBL:]
synonym: "C20H22O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKCVMTYNARDGET-HOTGVXAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39430
is_a: CHEBI:25036
is_a: CHEBI:22944

[Term]
id: CHEBI:62064
name: butane-2,3-diol
def: "A butanediol in which hydroxylation is at C-2 and C-3." []
synonym: "2,3-Dihydroxybutane" RELATED [ChemIDplus:]
synonym: "2,3-Butanediol" RELATED [ChemIDplus:]
synonym: "Dimethylethylene glycol" RELATED [ChemIDplus:]
synonym: "Pseudobutylene glycol" RELATED [ChemIDplus:]
synonym: "Sym-dimethylethylene glycol" RELATED [ChemIDplus:]
synonym: "butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Butylene glycol" RELATED [ChemIDplus:]
synonym: "Dimethylene glycol" RELATED [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22944

[Term]
id: CHEBI:16982
name: (R,R)-butane-2,3-diol
alt_id: CHEBI:18709
alt_id: CHEBI:357
alt_id: CHEBI:11017
alt_id: CHEBI:41249
def: "The (R,R) diastereoisomer of butane-2,3-diol." []
synonym: "(R,R)-(-)-butane-2,3-diol" RELATED [ChemIDplus:]
synonym: "(2R,3R)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-2,3-Butanediol" RELATED [KEGG COMPOUND:]
synonym: "(R,R)-Butane-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "(R,R)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:]
synonym: "(R,R)-2,3-BUTANEDIOL" RELATED [PDBeChem:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62064

[Term]
id: CHEBI:16812
name: (S,S)-butane-2,3-diol
alt_id: CHEBI:445
alt_id: CHEBI:11023
alt_id: CHEBI:18805
def: "The (S,S) diastereoisomer of butane-2,3-diol." []
synonym: "(S,S)-(+)-2,3-butanediol" RELATED [NIST Chemistry WebBook:]
synonym: "(2S,3S)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S,S)-Butane-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "(S,S)-2,3-Butanediol" RELATED [KEGG COMPOUND:]
synonym: "(S,S)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWBTYPJTUOEWEK-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62064

[Term]
id: CHEBI:41189
name: butane-1,4-diol
def: "A member of the class of butanediols that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF)." []
synonym: "1,4-butylene glycol" RELATED [ChemIDplus:]
synonym: "tetramethylene 1,4-diol" RELATED [ChemIDplus:]
synonym: "1,4-BD" RELATED [ChemIDplus:]
synonym: "butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dihydroxybutane" RELATED [ChemIDplus:]
synonym: "HOCH2CH2CH2CH2OH" RELATED [ChEBI:]
synonym: "1,4-BUTANEDIOL" RELATED [PDBeChem:]
synonym: "tetramethylene glycol" RELATED [ChemIDplus:]
synonym: "1,4-tetramethylene glycol" RELATED [ChemIDplus:]
synonym: "HO(CH2)4OH" RELATED [ChEBI:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "OCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22944

[Term]
id: CHEBI:22970
name: butynediol
is_a: CHEBI:23824

[Term]
id: CHEBI:16413
name: but-2-yne-1,4-diol
alt_id: CHEBI:11532
alt_id: CHEBI:19486
alt_id: CHEBI:1028
def: "A butynediol that has formula C4H6O2." []
synonym: "1,4-dihydroxy-2-butyne" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-dimethoxyacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "bis(hydroxymethyl)acetylene" RELATED [NIST Chemistry WebBook:]
synonym: "but-2-yne-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Butyne-1,4-diol" RELATED [KEGG COMPOUND:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC#CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLDJFQGPPSQZKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22970

[Term]
id: CHEBI:23469
name: cyclohexadienediol
def: "A diol in which the two hydroxy groups are located on a cyclohexadiene ring." []
is_a: CHEBI:23824

[Term]
id: CHEBI:28975
name: 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
alt_id: CHEBI:19372
alt_id: CHEBI:930
is_a: CHEBI:36683
is_a: CHEBI:23469

[Term]
id: CHEBI:15565
name: (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:10829
alt_id: CHEBI:9626
alt_id: CHEBI:18512
def: "A cyclohexadienediol that has formula C7H10O2." []
synonym: "toluene-cis-1,2-dihydrodiol" RELATED [UniProt:]
synonym: "Toluene-cis-1,2-dihydrodiol" RELATED [UM-BBD:]
synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Toluene-cis-dihydrodiol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [ChEBI:]
synonym: "C7H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTZZKLFGNQOODA-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23469

[Term]
id: CHEBI:23288
name: cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol
is_a: CHEBI:23469

[Term]
id: CHEBI:48949
name: 3-phenylcyclohexa-3,5-diene-1,2-diol
def: "A cyclohexadienediol that has formula C12H12O2." []
synonym: "3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=C(C1O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23469

[Term]
id: CHEBI:15599
name: cis-3-phenylcyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:23293
alt_id: CHEBI:12803
alt_id: CHEBI:10464
synonym: "rel-(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2,3-Dihydro-2,3-dihydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "cis-3-Phenylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C12H12O2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:48949

[Term]
id: CHEBI:32922
name: (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:10861
alt_id: CHEBI:23279
def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." []
synonym: "cis-2,3-dihydroxy-4-phenylhexa-4,6-diene" RELATED [UM-BBD:]
synonym: "(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2,3-dihydro-2,3-dihydroxybiphenyl" RELATED [UM-BBD:]
synonym: "C12H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15599

[Term]
id: CHEBI:35440
name: (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol
def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." []
synonym: "(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C([C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-NEPJUHHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15599

[Term]
id: CHEBI:32328
name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid
synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acrylic acid" RELATED [IUPAC:]
synonym: "cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:]
synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23469

[Term]
id: CHEBI:49070
name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." []
synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-APPZFPTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32328
relationship: is_conjugate_acid_of CHEBI:60109

[Term]
id: CHEBI:62195
name: (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
def: "A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid where the acrylic double bond has (E)-configuration." []
synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid" RELATED [ChEBI:]
synonym: "(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid" RELATED [ChEBI:]
synonym: "(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [ChEBI:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(/C=C/C(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-HZMPTLLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49070
relationship: is_conjugate_acid_of CHEBI:62057

[Term]
id: CHEBI:49071
name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." []
synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-IONNQARKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32328
relationship: is_conjugate_acid_of CHEBI:60108

[Term]
id: CHEBI:61462
name: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
def: "The (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." []
synonym: "(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-HXOXMVQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49071
relationship: is_conjugate_acid_of CHEBI:61451

[Term]
id: CHEBI:23310
name: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol
def: "A cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons." []
synonym: "(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-chlorobenzene dihydrodiol" RELATED [UM-BBD:]
synonym: "C6H4Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMPJUPQCSWMOMB-OLQVQODUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23469
is_a: CHEBI:36683

[Term]
id: CHEBI:23976
name: ethanediol
is_a: CHEBI:23824

[Term]
id: CHEBI:28142
name: chloral hydrate
alt_id: CHEBI:3600
alt_id: CHEBI:23105
def: "An organochlorine compound that is the hydrate of trichloroacetaldehyde." []
synonym: "2,2,2-trichloro-1,1-ethanediol" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1-trichloro-2,2-ethanediol" RELATED [NIST Chemistry WebBook:]
synonym: "Noctec" RELATED [ChemIDplus:]
synonym: "chloral monohydrate" RELATED [ChemIDplus:]
synonym: "Noctec" RELATED BRAND_NAME [ChEBI:]
synonym: "Aquachloral Supprettes" RELATED BRAND_NAME [DrugBank:]
synonym: "knockout drops" RELATED [ChemIDplus:]
synonym: "Trichloracetaldehyd-hydrat" RELATED [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-dihydroxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloroethane-1,1-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloroacetaldehyde hydrate" RELATED [ChemIDplus:]
synonym: "Chloralhydrat" RELATED [ChEBI:]
synonym: "Somnote" RELATED BRAND_NAME [DrugBank:]
synonym: "Chloral hydrate" EXACT [KEGG COMPOUND:]
synonym: "C2H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNFNDJAIBTYOQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:23976

[Term]
id: CHEBI:17007
name: 1-(3,4-dimethoxyphenyl)ethane-1,2-diol
alt_id: CHEBI:18960
alt_id: CHEBI:11187
alt_id: CHEBI:567
def: "An ethanediol that has formula C10H14O4." []
synonym: "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O4" RELATED FORMULA [ChEBI:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1OC)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFMXFWBXSCYUCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23976

[Term]
id: CHEBI:30742
name: ethylene glycol
alt_id: CHEBI:5473
alt_id: CHEBI:42277
alt_id: CHEBI:21317
def: "A 1,2-glycol compound produced via reaction of ethylene oxide with water." []
synonym: "Ethanediol" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Dihydroxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "Monoethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "2-Hydroxyethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Ethane-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "Glycol" RELATED [KEGG COMPOUND:]
synonym: "ethylene glycol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Ethanediol" RELATED [KEGG COMPOUND:]
synonym: "HO-CH2-CH2-OH" RELATED [IUPAC:]
synonym: "1,2-ETHANEDIOL" RELATED [PDBeChem:]
synonym: "C2H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYCAIKOWRPUZTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643
is_a: CHEBI:23976

[Term]
id: CHEBI:50013
name: hydrobenzoin
def: "An ethanediol that has formula C14H14O2." []
synonym: "1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(C(O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23976

[Term]
id: CHEBI:50014
name: (R,R)-hydrobenzoin
def: "A hydrobenzoin that has formula C14H14O2." []
synonym: "(+)-hydrobenzoin" RELATED [ChEBI:]
synonym: "(1R,2R)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-(+)-hydrobenzoin" RELATED [ChEBI:]
synonym: "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "C14H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50013

[Term]
id: CHEBI:50015
name: meso-hydrobenzoin
def: "A hydrobenzoin that has formula C14H14O2." []
synonym: "(1R,2S)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-Stilbene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "meso-1,2-Diphenyl-1,2-ethanediol" RELATED [NIST Chemistry WebBook:]
synonym: "meso-1,2-Diphenylethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "C14H14O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-OKILXGFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50013

[Term]
id: CHEBI:24567
name: hexanediol
is_a: CHEBI:23824

[Term]
id: CHEBI:16931
name: trans-cyclohexane-1,2-diol
alt_id: CHEBI:10722
alt_id: CHEBI:27075
alt_id: CHEBI:12872
def: "A hexanediol that has formula C6H12O2." []
synonym: "rel-(1R,2R)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:]
synonym: "trans-1,2-Cyclohexanediol" RELATED [KEGG COMPOUND:]
synonym: "trans-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "trans-cyclohexane-1,2-diol" EXACT [ChEBI:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFURGBBHAOXLIO-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24567

[Term]
id: CHEBI:32329
name: cis-cyclohexane-1,2-diol
def: "A hexanediol that has formula C6H12O2." []
synonym: "(1R,2S)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:]
synonym: "cis-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "cis-1,2-Cyclohexanediol" RELATED [ChemIDplus:]
synonym: "Grandidentol" RELATED [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFURGBBHAOXLIO-OLQVQODUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24567

[Term]
id: CHEBI:25222
name: methanediols
is_a: CHEBI:23824

[Term]
id: CHEBI:48397
name: methanediol
def: "The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups." []
synonym: "methanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxymethane" RELATED [ChEBI:]
synonym: "Methandiol" RELATED [ChEBI:]
synonym: "formaldehyde hydrate" RELATED [ChEBI:]
synonym: "Methylene glycol" RELATED [ChemIDplus:]
synonym: "CH4O2" RELATED FORMULA [ChemIDplus:]
synonym: "OCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O2/c2-1-3/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25222

[Term]
id: CHEBI:48341
name: dimethoxymethane
def: "An acetal that has formula C3H8O2." []
synonym: "methoxymethyl methyl ether" RELATED [ChemIDplus:]
synonym: "2,4-dioxapentane" RELATED [ChemIDplus:]
synonym: "anesthenyl" RELATED [ChemIDplus:]
synonym: "methylene dimethyl ether" RELATED [ChemIDplus:]
synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(methyloxy)methane" RELATED [ChEBI:]
synonym: "bis(methoxy)methane" RELATED [ChemIDplus:]
synonym: "methylal" RELATED [ChemIDplus:]
synonym: "formal" RELATED [ChemIDplus:]
synonym: "formaldehyde dimethyl acetal" RELATED [ChemIDplus:]
synonym: "dimethyl formal" RELATED [ChemIDplus:]
synonym: "methylene glycol dimethylether" RELATED [NIST Chemistry WebBook:]
synonym: "C3H8O2" RELATED FORMULA [ChEBI:]
synonym: "COCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59769

[Term]
id: CHEBI:48340
name: glycidyl 2,2-dinitropropyl formal
def: "A C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other." []
synonym: "glycidyldinitropropylformal" RELATED [ChEBI:]
synonym: "2-{[(2,2-dinitropropoxy)methoxy]methyl}oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12N2O7" RELATED FORMULA [ChEBI:]
synonym: "CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHJWYDVYYCEXDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:27561
is_a: CHEBI:35716

[Term]
id: CHEBI:25636
name: octadienediol
synonym: "octadienediols" RELATED [ChEBI:]
is_a: CHEBI:23824

[Term]
id: CHEBI:18627
name: (E)-3,7-dimethylocta-1,6-dien-3,8-diol
is_a: CHEBI:25636

[Term]
id: CHEBI:15662
name: (2E)-2,6-dimethylocta-2,7-diene-1,6-diol
alt_id: CHEBI:276
alt_id: CHEBI:10950
def: "An octadienediol that has formula C10H18O2." []
synonym: "(2E)-2,6-dimethylocta-2,7-diene-1,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol" RELATED [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CCC(C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSMIMJYEKVSYMT-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25636

[Term]
id: CHEBI:26288
name: propanediol
is_a: CHEBI:23824

[Term]
id: CHEBI:18719
name: 3-bromopropane-1,2-diol
def: "A propanediol that has formula C3H7BrO2." []
synonym: "(RS)-3-bromo-1,2-propanediol" RELATED [UM-BBD:]
synonym: "alpha-bromohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "3-bromo-1,2-propanediol" RELATED [NIST Chemistry WebBook:]
synonym: "monobromoglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "3-bromopropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-bromodeoxyglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "C3H7BrO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIBFQOUHOCRXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22926
is_a: CHEBI:26288

[Term]
id: CHEBI:26284
name: propane-1,2-diols
is_a: CHEBI:26288

[Term]
id: CHEBI:23119
name: chloropropane-1,2-diol
is_a: CHEBI:26284
is_a: CHEBI:36683

[Term]
id: CHEBI:18663
name: (R)-3-chloro-1,2-propanediol
is_a: CHEBI:23119

[Term]
id: CHEBI:18721
name: 3-chloropropane-1,2-diol
def: "A chloropropane-1,2-diol that has formula C3H7ClO2." []
synonym: "(RS)-3-chloro-1,2-propanediol" RELATED [UM-BBD:]
synonym: "3-chloropropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-chloro-2,3-propanediol" RELATED [NIST Chemistry WebBook:]
synonym: "chlorodeoxyglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-chlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "3-chloro-1,2-propanediol" RELATED [NIST Chemistry WebBook:]
synonym: "C3H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23119

[Term]
id: CHEBI:19304
name: 2,3-bis(4-hydroxyphenyl)-1,2-propanediol
is_a: CHEBI:26284

[Term]
id: CHEBI:16997
name: propane-1,2-diol
alt_id: CHEBI:14899
alt_id: CHEBI:8469
def: "The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze." []
synonym: "monopropylene glycol" RELATED [ChemIDplus:]
synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropylene glycol" RELATED [ChemIDplus:]
synonym: "HOCH2CH(OH)CH3" RELATED [ChEBI:]
synonym: "methyl glycol" RELATED [ChEBI:]
synonym: "methylethylene glycol" RELATED [ChemIDplus:]
synonym: "MeCH(OH)CH2OH" RELATED [ChEBI:]
synonym: "methylethyl glycol" RELATED [ChemIDplus:]
synonym: "2-hydroxypropanol" RELATED [ChemIDplus:]
synonym: "alpha-propyleneglycol" RELATED [ChemIDplus:]
synonym: "1,2-dihydroxypropane" RELATED [ChemIDplus:]
synonym: "CH3CH(OH)CH2OH" RELATED [ChEBI:]
synonym: "HOCH2CH(OH)Me" RELATED [ChEBI:]
synonym: "1,2-Propylenglykol" RELATED [ChemIDplus:]
synonym: "Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "Propylene glycol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Propanediol" RELATED [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26284
is_a: CHEBI:13643

[Term]
id: CHEBI:28972
name: (R)-propane-1,2-diol
alt_id: CHEBI:352
alt_id: CHEBI:44863
alt_id: CHEBI:18705
def: "A propane-1,2-diol that has formula C3H8O2." []
synonym: "(2R)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Propylene glycol" RELATED [KEGG COMPOUND:]
synonym: "(R)-1,2-Propanediol" RELATED [KEGG COMPOUND:]
synonym: "(R)-Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "R-1,2-PROPANEDIOL" RELATED [PDBeChem:]
synonym: "(R)-propane-1,2-diol" EXACT [ChEBI:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16997

[Term]
id: CHEBI:29002
name: (S)-propane-1,2-diol
alt_id: CHEBI:18799
alt_id: CHEBI:440
alt_id: CHEBI:45065
def: "A propane-1,2-diol that has formula C3H8O2." []
synonym: "(2S)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-propane-1,2-diol" EXACT [ChEBI:]
synonym: "(S)-Propylene glycol" RELATED [KEGG COMPOUND:]
synonym: "(S)-Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(S)-1,2-Propanediol" RELATED [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16997

[Term]
id: CHEBI:3642
name: chlorphenesin
alt_id: CHEBI:480431
alt_id: CHEBI:704618
def: "Glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm." []
synonym: "p-chlorophenyl-alpha-glyceryl ether" RELATED [NIST Chemistry WebBook:]
synonym: "3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChemIDplus:]
synonym: "glycerol alpha-p-chlorophenyl ether" RELATED [ChemIDplus:]
synonym: "chlorphenesinum" RELATED INN [ChemIDplus:]
synonym: "clorfenesina" RELATED INN [ChemIDplus:]
synonym: "3-(p-chlorophenoxy)propane-1,2-diol" RELATED [NIST Chemistry WebBook:]
synonym: "chlorphenesin" RELATED INN [ChemIDplus:]
synonym: "chlorphenesine" RELATED INN [ChemIDplus:]
synonym: "3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:]
synonym: "3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorphenesin" EXACT [KEGG COMPOUND:]
synonym: "chlorphenesin" EXACT [ChEMBL:]
synonym: "C9H11ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643
is_a: CHEBI:36683
is_a: CHEBI:26284

[Term]
id: CHEBI:59479
name: (R)-chlorphenesin
def: "The (R)-enabtiomer of chlorphenesin." []
synonym: "(R)-glycerol alpha-p-chlorophenyl ether" RELATED [ChEBI:]
synonym: "(2R)-3-(p-chlorophenoxy)propane-1,2-diol" RELATED [ChEBI:]
synonym: "(2R)-3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:]
synonym: "clorfenesina" RELATED INN [ChemIDplus:]
synonym: "chlorphenesinum" RELATED INN [ChemIDplus:]
synonym: "(2R)-3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:]
synonym: "(2R)-3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-p-chlorophenyl-alpha-glyceryl ether" RELATED [ChEBI:]
synonym: "chlorphenesin" RELATED INN [ChemIDplus:]
synonym: "chlorphenesine" RELATED INN [ChemIDplus:]
synonym: "C9H11ClO3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOAEAUPQDYUQM-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3642

[Term]
id: CHEBI:59480
name: (S)-chlorphenesin
def: "The (S)-enantiomer of chlorphenesin." []
synonym: "(2S)-3-(4-chlorophenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-(p-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:]
synonym: "(S)-glycerol alpha-p-chlorophenyl ether" RELATED [ChEBI:]
synonym: "chlorphenesinum" RELATED INN [ChemIDplus:]
synonym: "clorfenesina" RELATED INN [ChemIDplus:]
synonym: "(2S)-3-(p-chlorophenoxy)propane-1,2-diol" RELATED [ChEBI:]
synonym: "(2S)-3-(4-chlorophenoxy)-1,2-propanediol" RELATED [ChEBI:]
synonym: "chlorphenesin" RELATED INN [ChemIDplus:]
synonym: "chlorphenesine" RELATED INN [ChemIDplus:]
synonym: "(S)-p-chlorophenyl-alpha-glyceryl ether" RELATED [ChEBI:]
synonym: "C9H11ClO3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXOAEAUPQDYUQM-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3642

[Term]
id: CHEBI:4728
name: dyphylline
alt_id: CHEBI:681819
def: "Theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs." []
synonym: "7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:]
synonym: "7-(beta,gamma-dihydroxypropyl)theophylline" RELATED [ChemIDplus:]
synonym: "(+-)-dyphylline" RELATED [ChEBI:]
synonym: "(+-)-diprophylline" RELATED [ChEBI:]
synonym: "7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine" RELATED [ChemIDplus:]
synonym: "diprophylline" RELATED INN [KEGG DRUG:]
synonym: "1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine" RELATED [ChemIDplus:]
synonym: "Dyphylline" EXACT [KEGG COMPOUND:]
synonym: "7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-7-(2,3-dihydroxypropyl)theophylline" RELATED [ChemIDplus:]
synonym: "7-(2,3-dihydroxypropyl)theophylline" RELATED [ChemIDplus:]
synonym: "(1,2-dihydroxy-3-propyl)thiophyllin" RELATED [ChemIDplus:]
synonym: "diprofilina" RELATED INN [ChemIDplus:]
synonym: "Dihydroxypropyl theopylin" RELATED [ChemIDplus:]
synonym: "diprophyllinum" RELATED INN [ChemIDplus:]
synonym: "Diprophylline" RELATED [KEGG COMPOUND:]
synonym: "Diprophylline" RELATED [ChEMBL:]
synonym: "C10H14N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:26284

[Term]
id: CHEBI:59846
name: (R)-dyphylline
def: "The (R)-enantiomer of dyphylline." []
synonym: "1,3-dimethyl-7-[(2R)-2,3-dihydroxypropyl]xanthine" RELATED [ChEBI:]
synonym: "7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylxanthine" RELATED [ChEBI:]
synonym: "diprophyllinum" RELATED INN [ChEBI:]
synonym: "[(2R)-1,2-dihydroxy-3-propyl]thiophyllin" RELATED [ChEBI:]
synonym: "(R)-diprophylline" RELATED [ChEBI:]
synonym: "diprofilina" RELATED INN [ChEBI:]
synonym: "7-[(2R)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-[(2R)-2,3-dihydroxypropyl]theophylline" RELATED [ChEBI:]
synonym: "diprophylline" RELATED INN [ChEBI:]
synonym: "C10H14N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSCFJBIXMNOVSH-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4728

[Term]
id: CHEBI:59847
name: (S)-dyphylline
def: "The (S)-enantiomer of dyphylline." []
synonym: "1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine" RELATED [ChEBI:]
synonym: "(S)-diprophylline" RELATED [ChEBI:]
synonym: "diprophyllinum" RELATED INN [ChEBI:]
synonym: "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylxanthine" RELATED [ChEBI:]
synonym: "[(2S)-1,2-dihydroxy-3-propyl]thiophyllin" RELATED [ChEBI:]
synonym: "diprofilina" RELATED INN [ChEBI:]
synonym: "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-[(2S)-2,3-dihydroxypropyl]theophylline" RELATED [ChEBI:]
synonym: "7-[(2S)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "diprophylline" RELATED INN [ChEBI:]
synonym: "C10H14N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSCFJBIXMNOVSH-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4728

[Term]
id: CHEBI:26287
name: propane-1,3-diols
is_a: CHEBI:26288

[Term]
id: CHEBI:27670
name: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol
alt_id: CHEBI:18867
alt_id: CHEBI:485
alt_id: CHEBI:11141
def: "A propane-1,3-diol that has formula C19H24O6." []
synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [ChEBI:]
synonym: "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [KEGG COMPOUND:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLKIARXZUAHWAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26287

[Term]
id: CHEBI:16109
name: propane-1,3-diol
alt_id: CHEBI:44868
alt_id: CHEBI:14902
alt_id: CHEBI:26286
alt_id: CHEBI:8471
def: "The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze." []
synonym: "HO(CH2)3OH" RELATED [ChEBI:]
synonym: "beta-propylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "2-deoxyglycerol" RELATED [ChemIDplus:]
synonym: "(HOCH2)2CH2" RELATED [ChEBI:]
synonym: "1,3-dihydroxypropane" RELATED [ChemIDplus:]
synonym: "2-(hydroxymethyl)ethanol" RELATED [ChemIDplus:]
synonym: "propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "omega-propanediol" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-propylene glycol" RELATED [ChemIDplus:]
synonym: "1,3-propylenediol" RELATED [ChemIDplus:]
synonym: "CH2(CH2OH)2" RELATED [ChEBI:]
synonym: "HOCH2CH2CH2OH" RELATED [ChEBI:]
synonym: "1,3-PROPANDIOL" RELATED [PDBeChem:]
synonym: "Propane-1,3-diol" EXACT [KEGG COMPOUND:]
synonym: "Trimethylene glycol" RELATED [KEGG COMPOUND:]
synonym: "1,3-Propanediol" RELATED [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26287

[Term]
id: CHEBI:43141
name: 3-hydroxypropoxy group
synonym: "3-hydroxypropoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROXYPROPYLOXY GROUP" RELATED [PDBeChem:]
synonym: "C3H7O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:7956
name: penciclovir
def: "Guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration." []
synonym: "9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine" RELATED [ChEBI:]
synonym: "penciclovir" RELATED INN [ChemIDplus:]
synonym: "penciclovirum" RELATED INN [ChemIDplus:]
synonym: "2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "PE2" RELATED [DrugBank:]
synonym: "9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine" RELATED [ChEBI:]
synonym: "9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine" RELATED [ChEBI:]
synonym: "9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine" RELATED [ChemIDplus:]
synonym: "PCV" RELATED [ChEBI:]
synonym: "C10H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20702
is_a: CHEBI:26287

[Term]
id: CHEBI:13643
name: glycol
def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." []
synonym: "a glycol" RELATED [UniProt:]
synonym: "glycols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glykol" RELATED [ChEBI:]
is_a: CHEBI:23824

[Term]
id: CHEBI:27636
name: L-glycol
alt_id: CHEBI:6234
alt_id: CHEBI:13798
synonym: "L-glycols" RELATED [ChEBI:]
synonym: "L-Glycol" EXACT [KEGG COMPOUND:]
synonym: "C2H5O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:13643

[Term]
id: CHEBI:52344
name: icosane-1,3-diol
def: "A glycol that has formula C20H42O2." []
synonym: "icosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBDJQCXWTFRFHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643

[Term]
id: CHEBI:52345
name: docosane-1,3-diol
def: "A glycol that has formula C22H46O2." []
synonym: "docosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H46O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23/h22-24H,2-21H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZKOEECJTCKILD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643

[Term]
id: CHEBI:52346
name: tetracosane-1,3-diol
def: "A glycol that has formula C24H50O2." []
synonym: "tetracosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWVSXDXGEPXFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643

[Term]
id: CHEBI:52684
name: butanediol
def: "A butylene glycol with its two hydroxy groups in unspecified positions." []
synonym: "butanediols" RELATED [ChEBI:]
synonym: "butanediol" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:13643
relationship: has_parent_hydride CHEBI:37808

[Term]
id: CHEBI:52682
name: butane-1,2-diol
def: "A butanediol compound having two hydroxy groups in the 1- and 2-positions." []
synonym: "1,2-Butylene glycol" RELATED [ChemIDplus:]
synonym: "1,2-Dihydroxybutane" RELATED [ChemIDplus:]
synonym: "1,2-Butandiol" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Butanediol" RELATED [SUBMITTER:]
synonym: "Ethylethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-(Dihydroxy)butane" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Butylene glycol" RELATED [ChemIDplus:]
synonym: "alpha-Butyleneglycol" RELATED [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37808
is_a: CHEBI:52684

[Term]
id: CHEBI:52686
name: (S)-butane-1,2-diol
def: "A butane-1,2-diol of S-configuration." []
synonym: "(2S)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37808
is_a: CHEBI:52682

[Term]
id: CHEBI:52685
name: (R)-butane-1,2-diol
def: "A butane-1,2-diol of R-configuration." []
synonym: "(2R)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37808
is_a: CHEBI:52682

[Term]
id: CHEBI:52683
name: butane-1,3-diol
def: "A butanediol compound having two hydroxy groups in the 1- and 3-positions." []
synonym: "1,3-Butanediol" RELATED [SUBMITTER:]
synonym: "1-Methyl-1,3-propanediol" RELATED [ChemIDplus:]
synonym: "butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Butylene glycol" RELATED [ChemIDplus:]
synonym: "1,3-Butandiol" RELATED [ChemIDplus:]
synonym: "Butane-1,3-diol" EXACT [ChemIDplus:]
synonym: "1,3 Butylene glycol" RELATED [ChemIDplus:]
synonym: "1,3-Butylenglykol" RELATED [ChemIDplus:]
synonym: "Methyltrimethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "(RS)-1,3-Butandiol" RELATED [ChemIDplus:]
synonym: "beta-Butylene glycol" RELATED [ChemIDplus:]
synonym: "1,3-Dihydroxybutane" RELATED [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52684
relationship: has_parent_hydride CHEBI:37808

[Term]
id: CHEBI:52687
name: (R)-butane-1,3-diol
def: "A butane-1,3-diol of R-configuration." []
synonym: "(R)-(-)-Butane-1,3-diol" RELATED [ChemIDplus:]
synonym: "(3R)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37808
is_a: CHEBI:52683

[Term]
id: CHEBI:52688
name: (S)-butane-1,3-diol
def: "A butane-1,3-diol of S-configuration." []
synonym: "(S)-(+)-Butane-1,3-diol" RELATED [ChemIDplus:]
synonym: "(3S)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52683
relationship: has_parent_hydride CHEBI:37808

[Term]
id: CHEBI:59240
name: phthiocerol
def: "A lipid-based 1,3-glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents." []
synonym: "(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H64O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLQGVSDAPGNBGG-ITGKQZKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643
is_a: CHEBI:18059

[Term]
id: CHEBI:59237
name: phenolic phthiocerol
def: "A phthiocerol derivative having a 4-hydroxyphenyl substituent at the 29-position." []
synonym: "(3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H68O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDIGGEUWHKJEEK-IIVMXCGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
is_a: CHEBI:18059
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:59240

[Term]
id: CHEBI:59236
name: 4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha
def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose." []
synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "deacylated phenolic glycolipid I" RELATED [ChEBI:]
synonym: "C60H108O17" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSZNVQSLPJJQJQ-UHTCQZBBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35371

[Term]
id: CHEBI:44224
name: (4S)-2-methylpentane-2,4-diol
def: "The (S)-enantiomer of 2-methylpentane-2,4-diol." []
synonym: "(4S)-2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVTBMSDMJJWYQN-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643

[Term]
id: CHEBI:37872
name: octanediol
def: "A glycol in which the two hydroxy groups are on different carbon atoms of an unbranched saturated chain of eight carbon atoms." []
synonym: "octanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O2" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:17590
is_a: CHEBI:13643

[Term]
id: CHEBI:44630
name: octane-1,8-diol
alt_id: CHEBI:34901
alt_id: CHEBI:44627
def: "An octanediol that has formula C8H18O2." []
synonym: "Octane-1,8-diol" EXACT [KEGG COMPOUND:]
synonym: "octane-1,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octan-1,8-diol" RELATED [NIST Chemistry WebBook:]
synonym: "octamethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-Octanediol" RELATED [KEGG COMPOUND:]
synonym: "OCTANE-1,8-DIOL" EXACT [PDBeChem:]
synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEIJHBUUFURJLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37872

[Term]
id: CHEBI:34056
name: octane-1,2-diol
def: "An octanediol that has formula C8H18O2." []
synonym: "1,2-octylene glycol" RELATED [ChemIDplus:]
synonym: "1,2-Octanediol" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydroxyoctane" RELATED [KEGG COMPOUND:]
synonym: "octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37872

[Term]
id: CHEBI:37873
name: (2S)-octane-1,2-diol
def: "An octane-1,2-diol that has formula C8H18O2." []
synonym: "(2S)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34056

[Term]
id: CHEBI:37874
name: (2R)-octane-1,2-diol
def: "An octane-1,2-diol that has formula C8H18O2." []
synonym: "(2R)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34056

[Term]
id: CHEBI:62995
name: 2-methylpentane-2,4-diol
def: "A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane)." []
synonym: "Hexylene glycol" RELATED [ChemIDplus:]
synonym: "1,3,3-trimethyl-1,3-propanediol" RELATED [ChEBI:]
synonym: "1,3-dimethyl-3-hydroxybutanol" RELATED [ChEBI:]
synonym: "2-Methyl-2,4-pentandiol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,alpha,alpha'-trimethyltrimethylene glycol" RELATED [ChemIDplus:]
synonym: "1,1,3-trimethyl-1,3-propanediol" RELATED [ChEBI:]
synonym: "2-Methyl-2,4-pentanediol" RELATED [ChemIDplus:]
synonym: "2-Methyl pentane-2,4-diol" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dihydroxy-2-methylpentane" RELATED [ChemIDplus:]
synonym: "MPD" RELATED [SUBMITTER:]
synonym: "2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methyl-2,4-pentanediol" RELATED [ChemIDplus:]
synonym: "1,1,3-Trimethyltrimethylenediol" RELATED [ChemIDplus:]
synonym: "C6H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVTBMSDMJJWYQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13643
relationship: has_parent_hydride CHEBI:30362

[Term]
id: CHEBI:51007
name: 3-ethenylcyclohexa-3,5-diene-1,2-diol
synonym: "OC1C=CC=C(C=C)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23824

[Term]
id: CHEBI:28980
name: cis-3-ethenylcyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:51009
alt_id: CHEBI:9297
synonym: "rel-(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Styrene cis-glycol" RELATED [KEGG COMPOUND:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:51007

[Term]
id: CHEBI:51008
name: (1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol
def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." []
synonym: "(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-JGVFFNPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28980

[Term]
id: CHEBI:26797
name: (1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol
def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." []
synonym: "(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "styrene cis-glycol" RELATED [UM-BBD:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-SFYZADRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28980

[Term]
id: CHEBI:51010
name: trans-3-ethenylcyclohexa-3,5-diene-1,2-diol
synonym: "rel-(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51007

[Term]
id: CHEBI:51011
name: (1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol
def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." []
synonym: "(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-HTQZYQBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51010

[Term]
id: CHEBI:51012
name: (1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol
def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." []
synonym: "(1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51010

[Term]
id: CHEBI:53172
name: rosafluine
def: "A 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions." []
synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol" RELATED [SUBMITTER:]
synonym: "C14H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\CO)=C/C=C/C=C(C)/C=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDPMPASLASNGIB-PSAUJTBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23824
is_a: CHEBI:53183

[Term]
id: CHEBI:59984
name: 2,5-furandimethanol
def: "A furan carrying two hydroxymethyl substituents at the 2- and 5-positions." []
synonym: "2,5-furanylmethanol" RELATED [ChEBI:]
synonym: "2,5-Bis(hydroxymethyl)furan" RELATED [ChemIDplus:]
synonym: "Furan-2,5-diyldimethanol" RELATED [ChemIDplus:]
synonym: "C6H8O3" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccc(CO)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSLRVRBSNLHVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:23824

[Term]
id: CHEBI:37880
name: 1,2,3,4-tetrahydronaphthalenediol
synonym: "1,2,3,4-tetrahydronaphthalenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:23824

[Term]
id: CHEBI:37879
name: 1,2,3,4-tetrahydronaphthalene-2,3-diol
def: "A 1,2,3,4-tetrahydronaphthalenediol that has formula C10H12O2." []
synonym: "1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1Cc2ccccc2CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37880

[Term]
id: CHEBI:37881
name: cis-1,2,3,4-tetrahydronaphthalene-2,3-diol
def: "A 1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." []
synonym: "(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-tetrahydronaphthalene-cis-2,3-diol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37879

[Term]
id: CHEBI:37884
name: trans-1,2,3,4-tetrahydronaphthalene-2,3-diol
synonym: "rel-(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37879

[Term]
id: CHEBI:37883
name: (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol
def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." []
synonym: "(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37884

[Term]
id: CHEBI:37882
name: (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol
def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." []
synonym: "(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1Cc2ccccc2C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37884

[Term]
id: CHEBI:63065
name: 1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene
def: "A carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions." []
synonym: "1,1',2.2'-tetrahydro-psi,psi-caroten-1,1'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-dihydroxylycopene" RELATED [ChEBI:]
synonym: "C40H60O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOHPEEJTFCJHNI-FIKDCGPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
is_a: CHEBI:26878
is_a: CHEBI:23824

[Term]
id: CHEBI:24026
name: fatty alcohol
def: "An aliphatic alcohol consisting of a chain of 8 to 22 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched." []
synonym: "Fettalkohole" RELATED [ChEBI:]
synonym: "alcool gras" RELATED [ChEBI:]
synonym: "fatty alcohols" RELATED [ChEBI:]
synonym: "fatty alcohol" EXACT [ChEBI:]
synonym: "fatty alcohols" RELATED [LIPID MAPS:]
synonym: "Fettalkohol" RELATED [ChEBI:]
is_a: CHEBI:30879
is_a: CHEBI:18059

[Term]
id: CHEBI:28903
name: decan-1-ol
alt_id: CHEBI:10605
alt_id: CHEBI:41909
alt_id: CHEBI:23569
def: "A fatty alcohol that has formula C10H22O." []
synonym: "n-decyl alcohol" RELATED [ChemIDplus:]
synonym: "n-decan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "decan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "caprinic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "capric alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "nonylcarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "n-Decanol" RELATED [KEGG COMPOUND:]
synonym: "1-Decanol" RELATED [KEGG COMPOUND:]
synonym: "C10H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:28878
name: dodecan-1-ol
alt_id: CHEBI:23861
alt_id: CHEBI:39605
alt_id: CHEBI:4678
def: "A fatty alcohol that has formula C12H26O." []
synonym: "dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxydodecane" RELATED [ChemIDplus:]
synonym: "Lauroyl alcohol" RELATED [ChemIDplus:]
synonym: "Undecyl carbinol" RELATED [ChemIDplus:]
synonym: "n-Dodecan-1-ol" RELATED [ChemIDplus:]
synonym: "n-Lauryl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Lauryl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-Dodecanol" RELATED [KEGG COMPOUND:]
synonym: "Dodecyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Dodecylalcohol" RELATED [KEGG COMPOUND:]
synonym: "C12H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28817
is_a: CHEBI:24026

[Term]
id: CHEBI:28415
name: hexacosan-1-ol
alt_id: CHEBI:5694
alt_id: CHEBI:24537
def: "A fatty alcohol that has formula C26H54O." []
synonym: "n-hexacosanol" RELATED [NIST Chemistry WebBook:]
synonym: "ceryl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "hexacosyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "cerylic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "hexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacosan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hexacosanol" RELATED [KEGG COMPOUND:]
synonym: "C26H54O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRHTZOCLLONTOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:16125
name: hexadecan-1-ol
alt_id: CHEBI:24538
alt_id: CHEBI:5696
alt_id: CHEBI:14396
alt_id: CHEBI:45015
def: "A fatty alcohol that has formula C16H34O." []
synonym: "1-hexadecyl alcohol" RELATED [ChemIDplus:]
synonym: "hexadecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cetanol" RELATED [ChemIDplus:]
synonym: "cetanol" RELATED [ChemIDplus:]
synonym: "n-1-hexadecanol" RELATED [NIST Chemistry WebBook:]
synonym: "Cetylalkohol" RELATED [ChEBI:]
synonym: "n-hexadecyl alcohol" RELATED [ChemIDplus:]
synonym: "Palmityl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Cetyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Hexadecanol" RELATED [KEGG COMPOUND:]
synonym: "1-Hexadecanol" RELATED [KEGG COMPOUND:]
synonym: "16-Hexadecanol" RELATED [KEGG COMPOUND:]
synonym: "HEXADECAN-1-OL" EXACT [PDBeChem:]
synonym: "C16H34O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:28243
name: octacosan-1-ol
alt_id: CHEBI:25625
alt_id: CHEBI:7721
def: "A fatty alcohol that has formula C28H58O." []
synonym: "octacosyl alcohol" RELATED [ChemIDplus:]
synonym: "montanyl alcohol" RELATED [ChemIDplus:]
synonym: "n-octacosanol" RELATED [ChEBI:]
synonym: "octacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octacosan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Octacosanol" RELATED [KEGG COMPOUND:]
synonym: "1-Octacosanol" RELATED [KEGG COMPOUND:]
synonym: "C28H58O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNNRPFQICPFDPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:28409
name: triacontan-1-ol
alt_id: CHEBI:27089
alt_id: CHEBI:9663
def: "A fatty alcohol that has formula C30H62O." []
synonym: "melissyl alcohol" RELATED [ChemIDplus:]
synonym: "triacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacontyl alcohol" RELATED [ChemIDplus:]
synonym: "n-triacontanol" RELATED [ChEBI:]
synonym: "Triacontan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Triacontanol" RELATED [KEGG COMPOUND:]
synonym: "Myricyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C30H62O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=REZQBEBOWJAQKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:41200
name: bombykol
alt_id: CHEBI:41197
alt_id: CHEBI:37893
def: "A fatty alcohol that has formula C16H30O." []
synonym: "(Z,E)-10,12-Hexadecadien-1-ol" RELATED [ChemIDplus:]
synonym: "(10E,12Z)-hexadeca-10,12-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobombycol" RELATED [ChemIDplus:]
synonym: "10E,12Z-hexadecadien-1-ol" RELATED [LIPID MAPS:]
synonym: "hexadeca-10E,12Z-dien-1-ol" RELATED [LIPID MAPS:]
synonym: "C16H30O" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/C=C/CCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIVIWCVVOFNUST-SCFJQAPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:40407
name: 2-octaprenylphenol
alt_id: CHEBI:40398
alt_id: CHEBI:1236
def: "A fatty alcohol that has formula C46H70O." []
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL" RELATED [PDBeChem:]
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenylphenol" EXACT [KEGG COMPOUND:]
synonym: "C46H70O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUNQJPPPTJIREN-CMAXTTDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026
is_a: CHEBI:33853

[Term]
id: CHEBI:7611
name: nonacosan-10-ol
def: "A fatty alcohol that has formula C29H60O." []
synonym: "nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H60O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026
relationship: has_parent_hydride CHEBI:7613

[Term]
id: CHEBI:32947
name: (R)-nonacosan-10-ol
def: "A nonacosan-10-ol that has formula C29H60O." []
synonym: "(10R)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H60O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-GDLZYMKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7611

[Term]
id: CHEBI:32948
name: (S)-nonacosan-10-ol
def: "A nonacosan-10-ol that has formula C29H60O." []
synonym: "(10S)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H60O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-LJAQVGFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7611

[Term]
id: CHEBI:31000
name: docosan-1-ol
def: "A fatty alcohol that has formula C22H46O." []
synonym: "docosyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "docosanol" RELATED [ChemIDplus:]
synonym: "docosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-docosanol" RELATED [ChemIDplus:]
synonym: "behenic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "1-docosanol" RELATED [ChemIDplus:]
synonym: "Abreva" RELATED [ChemIDplus:]
synonym: "Tadenan" RELATED [ChemIDplus:]
synonym: "behenyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "C22H46O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOPFSRXAKWQILS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026
relationship: has_parent_hydride CHEBI:46050

[Term]
id: CHEBI:50405
name: (Z)-octadec-11-enol
def: "A fatty alcohol that has formula C18H36O." []
synonym: "cis-11-octadecenol" RELATED [ChEBI:]
synonym: "(11Z)-octadec-11-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMLQWXUVTXCDDL-FPLPWBNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24026

[Term]
id: CHEBI:32154
name: stearyl alcohol
def: "A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms." []
synonym: "Stearylalkohol" RELATED [ChEBI:]
synonym: "octadecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadecanol" RELATED [ChemIDplus:]
synonym: "n-1-octadecanol" RELATED [NIST Chemistry WebBook:]
synonym: "1-octadecanol" RELATED [NIST Chemistry WebBook:]
synonym: "stearyl alcohol" EXACT [ChemIDplus:]
synonym: "n-octadecanol" RELATED [NIST Chemistry WebBook:]
synonym: "n-octadecyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxyoctadecane" RELATED [ChemIDplus:]
synonym: "C18H38O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLDOVTGHNKAZLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:32926
is_a: CHEBI:24026

[Term]
id: CHEBI:35985
name: hentriacontan-16-ol
def: "A fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms." []
synonym: "hentriacontan-16-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-hentriacontanol" RELATED [NIST Chemistry WebBook:]
synonym: "C31H64O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLDFUWPQRCVRHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5659
is_a: CHEBI:24026

[Term]
id: CHEBI:35986
name: nonan-1-ol
alt_id: CHEBI:42305
alt_id: CHEBI:32893
alt_id: CHEBI:34109
def: "A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms." []
synonym: "NONAN-1-OL" EXACT [PDBeChem:]
synonym: "Nonylalkohol" RELATED [ChEBI:]
synonym: "nonan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonalkohol" RELATED [ChEBI:]
synonym: "nonyl alcohol" RELATED [ChemIDplus:]
synonym: "pelargonic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "nonalol" RELATED [NIST Chemistry WebBook:]
synonym: "octyl carbinol" RELATED [NIST Chemistry WebBook:]
synonym: "n-nonanol" RELATED [NIST Chemistry WebBook:]
synonym: "1-Nonanol" RELATED [KEGG COMPOUND:]
synonym: "1-Hydroxynonane" RELATED [KEGG COMPOUND:]
synonym: "n-Nonyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C9H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWRUINPWMLAQRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:32892
is_a: CHEBI:24026

[Term]
id: CHEBI:37868
name: octanol
def: "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eight carbon atoms." []
synonym: "octanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oktanol" RELATED [ChEBI:]
synonym: "n-octanol" RELATED [ChEBI:]
synonym: "octyl alcohol" RELATED [ChEBI:]
synonym: "Oktylalkohol" RELATED [ChEBI:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:17590
is_a: CHEBI:24026

[Term]
id: CHEBI:16188
name: octan-1-ol
alt_id: CHEBI:25642
alt_id: CHEBI:11269
alt_id: CHEBI:25643
alt_id: CHEBI:660
alt_id: CHEBI:44579
def: "An octanol that has formula C8H18O." []
synonym: "capryl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "primary octyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "caprylic alcohol" RELATED [ChemIDplus:]
synonym: "n-octan-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxyoctane" RELATED [ChemIDplus:]
synonym: "1-Oktanol" RELATED [ChEBI:]
synonym: "octan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-heptyl carbinol" RELATED [NIST Chemistry WebBook:]
synonym: "1-Octanol" RELATED [KEGG COMPOUND:]
synonym: "OCTAN-1-OL" EXACT [PDBeChem:]
synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBPLFHHGFOOTCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37868
is_a: CHEBI:15734

[Term]
id: CHEBI:37869
name: octan-2-ol
def: "An octanol that has formula C8H18O." []
synonym: "hexylmethylcarbinol" RELATED [ChemIDplus:]
synonym: "s-octyl alcohol" RELATED [ChemIDplus:]
synonym: "1-methyl-1-heptanol" RELATED [ChemIDplus:]
synonym: "1-methylheptyl alcohol" RELATED [ChemIDplus:]
synonym: "octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxyoctane" RELATED [NIST Chemistry WebBook:]
synonym: "methyl hexyl carbinol" RELATED [ChemIDplus:]
synonym: "2-octyl alcohol" RELATED [ChemIDplus:]
synonym: "methylhexylcarbinol" RELATED [ChemIDplus:]
synonym: "sec-octyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "n-octan-2-ol" RELATED [NIST Chemistry WebBook:]
synonym: "sec-caprylic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-octyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "hexyl methyl carbinol" RELATED [ChemIDplus:]
synonym: "secondary caprylic alcohol" RELATED [ChemIDplus:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37868

[Term]
id: CHEBI:37870
name: (2S)-octan-2-ol
def: "An octan-2-ol that has formula C8H18O." []
synonym: "(S)-(+)-2-octanol" RELATED [NIST Chemistry WebBook:]
synonym: "d-octan-2-ol" RELATED [ChemIDplus:]
synonym: "(2S)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-octanol" RELATED [ChemIDplus:]
synonym: "(S)-2-octanol" RELATED [NIST Chemistry WebBook:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37869

[Term]
id: CHEBI:37871
name: (2R)-octan-2-ol
def: "An octan-2-ol that has formula C8H18O." []
synonym: "(R)-2-octanol" RELATED [NIST Chemistry WebBook:]
synonym: "l-octan-2-ol" RELATED [ChemIDplus:]
synonym: "(2R)-2-octanol" RELATED [ChemIDplus:]
synonym: "(2R)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-2-octanol" RELATED [NIST Chemistry WebBook:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37869

[Term]
id: CHEBI:26191
name: polyol
def: "A compound that contains three or more hydroxyl groups." []
synonym: "polyols" RELATED [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:27136
name: triol
def: "A chemical compound containing three hydroxy groups." []
synonym: "triols" RELATED [ChEBI:]
is_a: CHEBI:26191

[Term]
id: CHEBI:17754
name: glycerol
alt_id: CHEBI:24351
alt_id: CHEBI:131422
alt_id: CHEBI:14334
alt_id: CHEBI:5448
alt_id: CHEBI:42998
def: "An alditol compound having three carbons." []
synonym: "Gro" RELATED [JCBN:]
synonym: "glycerol" RELATED INN [ChemIDplus:]
synonym: "glycerol" EXACT [ChEBI:]
synonym: "glycyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyzerin" RELATED [ChEBI:]
synonym: "glycerine" RELATED [ChEBI:]
synonym: "Oelsuess" RELATED [ChEBI:]
synonym: "glycerolum" RELATED INN [ChemIDplus:]
synonym: "Glycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG COMPOUND:]
synonym: "1,2,3-Propanetriol" RELATED [KEGG COMPOUND:]
synonym: "Glycerin" RELATED [KEGG COMPOUND:]
synonym: "GLYCEROL" EXACT [PDBeChem:]
synonym: "C3H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17522
is_a: CHEBI:27136

[Term]
id: CHEBI:17765
name: 2-O-(beta-D-glucosyl)-sn-glycerol
alt_id: CHEBI:979
alt_id: CHEBI:11467
def: "A beta-D-glucoside that has formula C9H18O8." []
synonym: "sn-glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:]
synonym: "beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:]
synonym: "1,3-dihydroxypropan-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(beta-D-Glucosyl)-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CO)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQTKXCPRNZDOJU-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:52569
name: 1-(alk-1-enyl)glycerol
def: "A glycerol compound having an alk-1-enyl substituent in the 1-position" []
synonym: "1-(alk-1-enyl)glycerols" RELATED [ChEBI:]
synonym: "1-(alk-1-enyl)-glycerols" RELATED [ChEBI:]
synonym: "1-(alk-1-enyl)-glycerol" RELATED [ChEBI:]
synonym: "C5H7O3R3" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CO\\C([*])=C(\\[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:24353

[Term]
id: CHEBI:52645
name: 1-O-[(E)-hexadecen-1-yl]-sn-glycerol
def: "A 1-n-hexadecen-1-yl analogue of an optically active 1-(alk-1-enyl)glycerol compound" []
synonym: "(2S)-3-[(1E)-hexadec-1-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h15-16,19-21H,2-14,17-18H2,1H3/b16-15+/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBTIUALKZHXQNM-VVLLFNJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52569

[Term]
id: CHEBI:34116
name: 1-O-octadec-9-enyl glycerol
def: "An alkylglycerol that has formula C21H42O3." []
synonym: "3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selachyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-O-Octadec-9-enyl glycerol" EXACT [KEGG COMPOUND:]
synonym: "C21H42O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRWMBHYHFFGEEC-KTKRTIGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52575

[Term]
id: CHEBI:34115
name: 1-O-hexadecyl-sn-glycerol
def: "A 1-n-hexadecyl analogue of an optically active alkylglycerol compound." []
synonym: "(2S)-3-(hexadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-Hexadecyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "Glycerol hexadecyl ether" RELATED [KEGG COMPOUND:]
synonym: "Chimyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-O-Hexadecylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C19H40O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCOC[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOWQBDFWEXAXPB-IBGZPJMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15850

[Term]
id: CHEBI:59642
name: bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether
def: "The (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD)." []
synonym: "3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "EPI-001" RELATED [ChEBI:]
synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDTYUHNZRYZEEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:46786

[Term]
id: CHEBI:15850
name: 1-O-alkyl-sn-glycerol
alt_id: CHEBI:605
alt_id: CHEBI:653
alt_id: CHEBI:11215
alt_id: CHEBI:11244
def: "A chiral alkylglycerol having the alkyl group at the 1-position." []
synonym: "1-O-alkyl-sn-glycerols" RELATED [ChEBI:]
synonym: "1-alkyl-sn-glycerols" RELATED [ChEBI:]
synonym: "1-Alkyl-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "C3H7O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)CO[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:52575

[Term]
id: CHEBI:22707
name: benzenetriol
is_a: CHEBI:27136

[Term]
id: CHEBI:27954
name: 5-chloro-1,2,4-trihydroxybenzene
alt_id: CHEBI:2041
alt_id: CHEBI:20557
is_a: CHEBI:36683
is_a: CHEBI:22707

[Term]
id: CHEBI:16164
name: pyrogallol
alt_id: CHEBI:22708
alt_id: CHEBI:14985
alt_id: CHEBI:11135
alt_id: CHEBI:45264
alt_id: CHEBI:482
def: "A benzenetriol that has formula C6H6O3." []
synonym: "benzene-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzene-1,2,3-triol" RELATED [ChEBI:]
synonym: "1,2,3-Benzenetriol" RELATED [KEGG COMPOUND:]
synonym: "1,2,3-Trihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "Pyrogallol" EXACT [KEGG COMPOUND:]
synonym: "Pyrogallic acid" RELATED [KEGG COMPOUND:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22707

[Term]
id: CHEBI:16971
name: benzene-1,2,4-triol
alt_id: CHEBI:11136
alt_id: CHEBI:13877
alt_id: CHEBI:3026
alt_id: CHEBI:22709
def: "A benzenetriol that has formula C6H6O3." []
synonym: "benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyhydroquinone" RELATED [KEGG COMPOUND:]
synonym: "1,2,4-Benzenetriol" RELATED [KEGG COMPOUND:]
synonym: "1,2,4-Trihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "Benzene-1,2,4-triol" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyquinol" RELATED [KEGG COMPOUND:]
synonym: "1,2,4-benzenetriol" RELATED [ChEBI:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGNQRNBDZQJCCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22707

[Term]
id: CHEBI:16204
name: phloroglucinol
alt_id: CHEBI:8114
alt_id: CHEBI:11159
alt_id: CHEBI:14788
alt_id: CHEBI:22710
def: "A benzenetriol that has formula C6H6O3." []
synonym: "benzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phloroglucinol" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Trihydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "1,3,5-Benzenetriol" RELATED [KEGG COMPOUND:]
synonym: "benzene-1,3,5-triol" RELATED [ChEBI:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22707

[Term]
id: CHEBI:16370
name: dihydrophloroglucinol
alt_id: CHEBI:23760
alt_id: CHEBI:4578
alt_id: CHEBI:14159
def: "A phloroglucinol that has formula C6H8O3." []
synonym: "3,5-dihydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrophloroglucinol" EXACT [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CC(=O)C=C(O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUOPGIRJUCFNBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16204

[Term]
id: CHEBI:32973
name: 2-nitrobenzene-1,3,5-triol
def: "A nitrobenzene that has formula C6H5NO5." []
synonym: "2-nitrobenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-nitrophloroglucinol" RELATED [ChemIDplus:]
synonym: "C6H5NO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c(c(O)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSVQZFVXAUGEMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22707
is_a: CHEBI:27798

[Term]
id: CHEBI:9754
name: tris
def: "A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC." []
synonym: "1,1,1-tris(hydroxymethyl)methanamine" RELATED [NIST Chemistry WebBook:]
synonym: "aminotris(hydroxymethyl)methane" RELATED [ChemIDplus:]
synonym: "Tris base" RELATED [NIST Chemistry WebBook:]
synonym: "Tris amino" RELATED [NIST Chemistry WebBook:]
synonym: "Trometamol" RELATED [KEGG COMPOUND:]
synonym: "Tris" EXACT [ChemIDplus:]
synonym: "Tris buffer" RELATED [ChemIDplus:]
synonym: "tris(hydroxymethyl)aminomethane" RELATED [ChemIDplus:]
synonym: "THAM" RELATED [ChemIDplus:]
synonym: "Tris-base" RELATED [ChemIDplus:]
synonym: "Tromethamine" RELATED [KEGG COMPOUND:]
synonym: "2-amino-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-2-(hydroxymethyl)-1,3-propanediol" RELATED [KEGG COMPOUND:]
synonym: "C4H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C4H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:46097
is_a: CHEBI:27136

[Term]
id: CHEBI:41250
name: bis-tris
alt_id: CHEBI:37204
alt_id: CHEBI:41243
def: "A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC." []
synonym: "bistris" RELATED [ChemIDplus:]
synonym: "2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol" RELATED [ChemIDplus:]
synonym: "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol" RELATED [ChemIDplus:]
synonym: "BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE" RELATED [PDBeChem:]
synonym: "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:]
synonym: "C8H19NO5" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)C(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWMVSZAMULFTJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37205

[Term]
id: CHEBI:40947
name: bis-tris propane
alt_id: CHEBI:40941
alt_id: CHEBI:37214
def: "A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC." []
synonym: "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:]
synonym: "1,3-bis(tris(hydroxymethyl)methylamino)propane" RELATED [ChemIDplus:]
synonym: "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H26N2O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO)(CO)NCCCNC(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHKZCCWKTZRCCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37206

[Term]
id: CHEBI:39035
name: TES
def: "A Good's buffer substance that is N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid or its zwitterionic form." []
synonym: "TES buffer" RELATED [ChEBI:]
is_a: CHEBI:27136

[Term]
id: CHEBI:39036
name: N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate
def: "The zwitterionic form of TES buffer." []
synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TES buffer" RELATED [ChEBI:]
synonym: "C6H15NO6S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39035

[Term]
id: CHEBI:46097
name: Htris
alt_id: CHEBI:37213
alt_id: CHEBI:46096
def: "A triol that has formula C4H12NO3." []
synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:]
synonym: "C4H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27136
relationship: is_conjugate_acid_of CHEBI:9754

[Term]
id: CHEBI:53108
name: aflatoxin B1 triol
def: "A furo[3,4-c]chromene-3,4(1H)-dione having a hydroxy substituent at the 7-position, a methoxy substituent at the 9-position and a 1,3,4-trihydroxybutan-2-yl group at the 6-position." []
synonym: "7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-3H-furo[3,4-c]chromene-3,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "aflatoxin B1 dialcohol" RELATED [ChEBI:]
synonym: "C16H16O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)OCc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2,6,9,17-20H,3-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJMGNWKFBVWTKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39432
is_a: CHEBI:27136

[Term]
id: CHEBI:59977
name: neopentyl glycosyl pyrrole
def: "A pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively." []
synonym: "1-(2,2-dimethylpropyl)-3-(1,2,3-trihydroxypropyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H21NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21NO4/c1-13(2,3)8-14-5-4-9(10(14)6-15)12(18)11(17)7-16/h4-6,11-12,16-18H,7-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCHOZSZMRGHVKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:27136

[Term]
id: CHEBI:62824
name: 2',3'-secoguanosine
def: "A triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine." []
synonym: "1-(1,3-dihydroxy-2-propyl)-1-(guanin-9-yl)-1(R),2-ethanediol" RELATED [ChEBI:]
synonym: "2-amino-9-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "G(ox-red)" RELATED [ChEBI:]
synonym: "periodate-oxidised, borohydride-reduced guanosine" RELATED [ChEBI:]
synonym: "C10H15N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H](CO)OC(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h4-6,16-18H,1-3H2,(H3,11,13,14,19)/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTDVRVFEWWTQLU-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20702
is_a: CHEBI:25810
is_a: CHEBI:27136

[Term]
id: CHEBI:33573
name: tetrol
is_a: CHEBI:26191

[Term]
id: CHEBI:22706
name: benzenetetrol
is_a: CHEBI:33573

[Term]
id: CHEBI:16746
name: 1,2,3,5-tetrahydroxybenzene
alt_id: CHEBI:18857
alt_id: CHEBI:480
alt_id: CHEBI:11133
def: "A benzenetetrol that has formula C6H6O4." []
synonym: "benzene-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,5-Tetrahydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,5-tetrahydroxybenzene" EXACT [UniProt:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDJUHLUBPADHNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22706

[Term]
id: CHEBI:37205
name: pentol
is_a: CHEBI:26191

[Term]
id: CHEBI:37208
name: pinitol
is_a: CHEBI:37205

[Term]
id: CHEBI:28548
name: D-pinitol
alt_id: CHEBI:26135
alt_id: CHEBI:12182
alt_id: CHEBI:8218
def: "A pinitol that has formula C7H14O6." []
synonym: "1D-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-pinitol" RELATED [ChemIDplus:]
synonym: "(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "(+)-pinitol" RELATED [ChemIDplus:]
synonym: "Pinit" RELATED [ChemIDplus:]
synonym: "5D-5-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:]
synonym: "1D-3-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:]
synonym: "D-Pinitol" EXACT [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-KLJZZCKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37208

[Term]
id: CHEBI:37209
name: L-pinitol
def: "A pinitol that has formula C7H14O6." []
synonym: "(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "1L-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-FQGZZYRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37208

[Term]
id: CHEBI:37206
name: hexol
is_a: CHEBI:26191

[Term]
id: CHEBI:24848
name: inositol
def: "Any cyclohexane-1,2,3,4,5,6-hexol." []
synonym: "inositol" EXACT [IUBMB:]
synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI:]
synonym: "inositols" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositols" RELATED [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)C(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23451
is_a: CHEBI:37206

[Term]
id: CHEBI:22357
name: allo-inositol
def: "An inositol that has formula C6H12O6." []
synonym: "1,2,3,4/5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "allo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-OQYPVSDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:23098
name: chiro-inositol
synonym: "chiro-inositols" RELATED [ChEBI:]
synonym: "chiro-inositol" EXACT [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:27372
name: 1D-chiro-inositol
alt_id: CHEBI:19183
alt_id: CHEBI:4200
alt_id: CHEBI:52772
def: "Belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction." []
synonym: "(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "1D-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "D-Inositol" RELATED [KEGG COMPOUND:]
synonym: "(+)-Inositol" RELATED [KEGG COMPOUND:]
synonym: "DCI" RELATED [SUBMITTER:]
synonym: "cis-1,2,4-trans-3,5,6-Cyclohexanehexol" RELATED [SUBMITTER:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-LKPKBOIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23098

[Term]
id: CHEBI:18173
name: 1D-5-O-methyl-chiro-inositol
alt_id: CHEBI:20634
alt_id: CHEBI:2133
def: "A cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol." []
synonym: "1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol" RELATED [IUPAC:]
synonym: "1D-5-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-2-O-methyl-chiro-inositol" RELATED [ChEBI:]
synonym: "(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-NYLBLOMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61362

[Term]
id: CHEBI:30449
name: validamine
def: "An amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively." []
synonym: "(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol" RELATED [IUPAC:]
synonym: "(+)-validamine" RELATED [ChEBI:]
synonym: "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol" RELATED [ChemIDplus:]
synonym: "C7H15NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSQYAWMREAXBHF-UOYQFSTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61689

[Term]
id: CHEBI:27374
name: 1L-chiro-inositol
alt_id: CHEBI:19206
alt_id: CHEBI:6254
def: "A chiro-inositol that has formula C6H12O6." []
synonym: "(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "1L-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "L-Inositol" RELATED [KEGG COMPOUND:]
synonym: "(-)-Inositol" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-SHFUYGGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23098

[Term]
id: CHEBI:23311
name: cis-inositol
def: "An inositol that has formula C6H12O6." []
synonym: "cis-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "1,2,3,4,5,6/0-cyclohexanetetrol" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-JMVOWJSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:23927
name: epi-inositol
def: "An inositol that has formula C6H12O6." []
synonym: "epi-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4,5/6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:27987
name: muco-inositol
alt_id: CHEBI:25421
alt_id: CHEBI:10600
def: "An inositol that has formula C6H12O6." []
synonym: "1,2,4,5/3,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "muco-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "muco-Inositol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-GNIYUCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:17268
name: myo-inositol
alt_id: CHEBI:25451
alt_id: CHEBI:12831
alt_id: CHEBI:10601
alt_id: CHEBI:12826
alt_id: CHEBI:43559
def: "An inositol having myo- configuration." []
synonym: "inosite" RELATED [ChEBI:]
synonym: "myoinositol" RELATED [ChEBI:]
synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus:]
synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "i-inositol" RELATED [ChEBI:]
synonym: "Ins" RELATED [ChEBI:]
synonym: "D-myo-Inositol" RELATED [KEGG COMPOUND:]
synonym: "Dambose" RELATED [KEGG COMPOUND:]
synonym: "Meat sugar" RELATED [KEGG COMPOUND:]
synonym: "Bios I" RELATED [KEGG COMPOUND:]
synonym: "1L-myo-Inositol" RELATED [KEGG COMPOUND:]
synonym: "meso-Inositol" RELATED [KEGG COMPOUND:]
synonym: "L-myo-Inositol" RELATED [KEGG COMPOUND:]
synonym: "Cyclohexitol" RELATED [KEGG COMPOUND:]
synonym: "Inositol" RELATED [KEGG COMPOUND:]
synonym: "myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol" RELATED [KEGG COMPOUND:]
synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:16768
name: mycothiol
alt_id: CHEBI:14626
alt_id: CHEBI:7040
alt_id: CHEBI:25440
def: "A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group." []
synonym: "MSH" RELATED [ChEBI:]
synonym: "1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [IUBMB:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [ChEBI:]
synonym: "1-O-{2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:]
synonym: "AcCys-GlcN-Ins" RELATED [ChEBI:]
synonym: "1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [IUBMB:]
synonym: "1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [ChEBI:]
synonym: "Mycothiol" EXACT [KEGG COMPOUND:]
synonym: "1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:]
synonym: "1-D-myo-inositol-2-(N-acetyl-S-((3,7,8-trimethyl-4,6-dioxo-1,5-diazabicyclo(3.3.0)octa-2,7-dien-2-yl)methyl)-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:]
synonym: "C17H30N2O12S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQBCDKMPXVYCGO-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449
is_a: CHEBI:25441

[Term]
id: CHEBI:15735
name: S-formylmycothiol
alt_id: CHEBI:22045
alt_id: CHEBI:8957
alt_id: CHEBI:12765
def: "A 2-deoxy-alpha-D-glucoside that has formula C18H30N2O13S." []
synonym: "1D-1-O-[2-(N-acetyl-S-formyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-formyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Formylmycothiol" EXACT [KEGG COMPOUND:]
synonym: "C18H30N2O13S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFPVMCRFDBEEHF-QFVXKRNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449

[Term]
id: CHEBI:16086
name: mycothione
alt_id: CHEBI:14627
alt_id: CHEBI:59603
alt_id: CHEBI:7041
def: "The disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol." []
synonym: "(2R,2'R)-3,3'-disulfanediylbis{2-(acetylamino)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}tetrahydro-2H-pyran-3-yl]propanamide}" EXACT IUPAC_NAME [IUPAC:]
synonym: "MSSM" RELATED [ChEBI:]
synonym: "Mycothione" EXACT [KEGG COMPOUND:]
synonym: "C34H58N4O24S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKSIHFDRGQQOCJ-LHHMOHDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:59637
name: S-nitrosomycothiol
def: "The S-nitroso derivative of mycothiol." []
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "MSNO" RELATED [SUBMITTER:]
synonym: "1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H29N3O13S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRWNXRWNXKQRNS-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35800

[Term]
id: CHEBI:59633
name: mycothiol S-conjugate
def: "Any S-conjugate of mycothiol." []
synonym: "mycothiol S-conjugates" RELATED [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:37449

[Term]
id: CHEBI:59630
name: acetophenone-mycothiol conjugate
def: "The S-conjugate of mycothiol and acetophenone." []
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "1-O-(2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36N2O13S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCKKWVXFNSLGPY-QSMJRBHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59633

[Term]
id: CHEBI:59629
name: N-ethylsuccinimide-mycothiol conjugate
def: "A mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide." []
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "1-O-(2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H37N3O14S" RELATED FORMULA [ChEBI:]
synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15-,16-,17+,18+,19+,20-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFFJOSWPXOIETK-UQQPXVIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59633

[Term]
id: CHEBI:61586
name: S-(hydroxymethyl)mycothiol
def: "A 2-deoxy-alpha-D-glucoside, being mycothiol substituted on sulfur by a hydroxymethyl group." []
synonym: "S-(hydroxymethyl)mycothiol" EXACT [UniProt:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32N2O13S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHDGYCVBKYWETJ-QFVXKRNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449

[Term]
id: CHEBI:15711
name: 1D-1-O-(indol-3-yl)acetyl-myo-inositol
alt_id: CHEBI:14450
alt_id: CHEBI:19425
alt_id: CHEBI:5908
def: "An indole that has formula C16H19NO7." []
synonym: "1D-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indol-3-ylacetyl-1D-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "Indol-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "Indole-3-acetyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "Indole-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUACNUJFOIKYPQ-BKQXGZDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:19427
name: 2-O-(indol-3-ylacetyl)-myo-inositol galactoside
is_a: CHEBI:24163
is_a: CHEBI:24821

[Term]
id: CHEBI:28071
name: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside
alt_id: CHEBI:24818
alt_id: CHEBI:14441
alt_id: CHEBI:14442
alt_id: CHEBI:5911
alt_id: CHEBI:19426
def: "An arabinoside that has formula C21H27NO11." []
synonym: "(1S,2S,3R,4S,5S,6S)-4-(beta-L-arabinopyranosyloxy)-2,3,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-ylacetyl-myo-inositol L-arabinoside" RELATED [KEGG COMPOUND:]
synonym: "C21H27NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBVNENAKUTUHCM-JLJUYRCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22601
is_a: CHEBI:24821

[Term]
id: CHEBI:44230
name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol
alt_id: CHEBI:12191
alt_id: CHEBI:44226
def: "A D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage." []
synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL" RELATED [PDBeChem:]
synonym: "C12H23NO10" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35373
relationship: is_conjugate_base_of CHEBI:58700

[Term]
id: CHEBI:52044
name: 1L-1-O-(indol-3-yl)acetyl-myo-inositol
def: "An indole that has formula C16H19NO7." []
synonym: "1L-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(indol-3-yl)acetyl-myo-inositol" RELATED [ChEBI:]
synonym: "C16H19NO7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUACNUJFOIKYPQ-IATJYDTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:52283
name: 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside
def: "A 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position." []
synonym: "1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23NO10" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: is_conjugate_base_of CHEBI:58886

[Term]
id: CHEBI:52285
name: 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
def: "A 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position." []
synonym: "1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside" RELATED [IUBMB:]
synonym: "1-O-[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28N2O11S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGXSCMBZZVXWGF-BSEFFJTHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: is_conjugate_base_of CHEBI:58887

[Term]
id: CHEBI:52442
name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside
def: "A 2-deoxy-alpha-D-glucoside that has formula C14H25NO11." []
synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "GlcNAc-(alpha1,1)-1D-Ins" RELATED [SUBMITTER:]
synonym: "GlcNac-Ins" RELATED [SUBMITTER:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRKTUVZZZRUSQR-JPUVNKLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449

[Term]
id: CHEBI:61825
name: alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-1D-myo-inositol
def: "A glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol." []
synonym: "alphaGalp(1-3)betaGalf(1-3)alphaManp(1-3)alphaManp(1-4)alphaGlcpN(1-6)-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-galactopyranosyl-(1->3)-beta-galactofuranosyl-(1->3)-alpha-mannopyranosyl-(1->3)alpha-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-glucopyranosyl-(1->6)-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol" RELATED [ChEBI:]
synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Galp(1->3)-beta-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Galf-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-1D-myo-inositol" RELATED [ChEBI:]
synonym: "C36H63NO30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H63NO30/c37-11-15(47)27(10(5-42)61-32(11)64-30-20(52)18(50)17(49)19(51)21(30)53)63-34-23(55)28(13(45)8(3-40)59-34)65-35-24(56)29(14(46)9(4-41)60-35)66-36-25(57)31(26(62-36)6(43)1-38)67-33-22(54)16(48)12(44)7(2-39)58-33/h6-36,38-57H,1-5,37H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBJREZCVRDBYIQ-VJJFYWEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61830
name: alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol
def: "A glycoside comprising the linear hexasaccharide  alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol." []
synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol" EXACT [ChEBI:]
synonym: "alphaGalp(1->6)alphaGalp(1->3)betaGalf(1->3)alphaManp(1->3)alphaManp(1->4)alphaGlcpN(1->6)-myo-inositol" RELATED [ChEBI:]
synonym: "C42H73NO35" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H73NO35/c43-13-18(54)32(11(5-48)71-37(13)75-35-24(60)22(58)21(57)23(59)25(35)61)74-40-28(64)33(16(52)9(3-46)69-40)76-41-29(65)34(17(53)10(4-47)70-41)77-42-30(66)36(31(73-42)7(49)1-44)78-39-27(63)20(56)15(51)12(72-39)6-67-38-26(62)19(55)14(50)8(2-45)68-38/h7-42,44-66H,1-6,43H2/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIRWQUVCWKXPOI-MKIYEHFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:17505
name: alpha-D-galactosyl-(1->3)-1D-myo-inositol
alt_id: CHEBI:689
alt_id: CHEBI:11204
alt_id: CHEBI:11203
alt_id: CHEBI:11212
alt_id: CHEBI:18983
alt_id: CHEBI:11213
def: "An alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position." []
synonym: "alpha-D-galactosyl-(1->3)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-alpha-D-Galactosyl-D-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "1-alpha-D-Galactosyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "Galactinol" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCWMRQDBPZKXKG-DXNLKLAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46953

[Term]
id: CHEBI:25270
name: methyl myo-inositols
def: "A cyclitol that is myo-inositol in which one of the alcoholic hydrogens is substituted by a methyl group." []
synonym: "methyl-myo-inositol" RELATED [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:18427
name: 1D-1-O-methyl-myo-inositol
alt_id: CHEBI:11345
alt_id: CHEBI:656
alt_id: CHEBI:18985
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "bornesitol" RELATED [IUBMB:]
synonym: "(-)-bornesitol" RELATED [IUPAC:]
synonym: "D-(-)-bornesitol" RELATED [IUPAC:]
synonym: "1D-1-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "1D-1-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-AGZHHQKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25270

[Term]
id: CHEBI:28310
name: 1D-3-O-methyl-myo-inositol
alt_id: CHEBI:11348
alt_id: CHEBI:1614
alt_id: CHEBI:19949
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "1D-3-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "1D-3-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "3-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-ABXOWTNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25270

[Term]
id: CHEBI:18266
name: 1D-4-O-methyl-myo-inositol
alt_id: CHEBI:1918
alt_id: CHEBI:11349
alt_id: CHEBI:20301
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "1D-4-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "1D-4-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-GESKJZQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25270

[Term]
id: CHEBI:15975
name: 1D-5-O-methyl-myo-inositol
alt_id: CHEBI:20535
alt_id: CHEBI:2107
alt_id: CHEBI:12096
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "1D-5-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "Sequoyitol" RELATED [KEGG COMPOUND:]
synonym: "1D-5-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "5-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-GWJPIIGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25270

[Term]
id: CHEBI:28762
name: 1D-6-O-methyl-myo-inositol
alt_id: CHEBI:2221
alt_id: CHEBI:20688
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:]
synonym: "6-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:]
synonym: "1D-6-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-HYBKHIPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25270

[Term]
id: CHEBI:25492
name: neo-inositol
def: "An inositol that has formula C6H12O6." []
synonym: "1,2,3/4,5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "neo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-DCLYFUHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:10642
name: scyllo-inositol
def: "An inositol that has formula C6H12O6." []
synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cocositol" RELATED [NIST Chemistry WebBook:]
synonym: "Quercinitol" RELATED [ChemIDplus:]
synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "Scyllitol" RELATED [ChemIDplus:]
synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "scyllo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:27955
name: streptamine
alt_id: CHEBI:9277
alt_id: CHEBI:26779
def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups." []
synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Streptamine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANLMVXSIPASBFL-FAEUDGQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61689

[Term]
id: CHEBI:28295
name: 2-deoxystreptamine
alt_id: CHEBI:1087
alt_id: CHEBI:41702
alt_id: CHEBI:19570
def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen." []
synonym: "Deoxystreptamine" RELATED [ChemIDplus:]
synonym: "2-Desoxystreptamine" RELATED [ChemIDplus:]
synonym: "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-diamino-1,2,3-cyclohexanetriol" RELATED [ChemIDplus:]
synonym: "2-Deoxystreptamine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTFAJAKTSMLKAT-JDCCYXBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61689

[Term]
id: CHEBI:61800
name: 2-deoxystreptamine derivative
def: "Any derivative of 2-deoxystreptamine." []
synonym: "2-deoxystreptamine derivatives" RELATED [ChEBI:]
is_a: CHEBI:61689

[Term]
id: CHEBI:2790
name: apramycin
alt_id: CHEBI:40708
def: "An aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group." []
synonym: "apramycine" RELATED INN [ChemIDplus:]
synonym: "apramicina" RELATED INN [ChemIDplus:]
synonym: "nebramycin II" RELATED [ChemIDplus:]
synonym: "4-O-(3alpha-amino-6alpha-((4-amino-4-deoxy-alpha-D-glucopyranosyl)oxy)-2,3,4,5abeta,6,7,8,8aalpha-octahydro-8beta-hydroxy-7beta-(methylamino)pyrano(3,2-b)pyran-2alpha-yl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "apramycin" RELATED INN [ChemIDplus:]
synonym: "Apramycin" EXACT [KEGG COMPOUND:]
synonym: "nebramycin factor 2" RELATED [ChemIDplus:]
synonym: "4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "apramycinum" RELATED INN [ChemIDplus:]
synonym: "APRAMYCIN" EXACT [PDBeChem:]
synonym: "(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)" RELATED [PDBeChem:]
synonym: "C21H41N5O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZNUGFQTQHRASN-XQENGBIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61800
is_a: CHEBI:27171
is_a: CHEBI:47779

[Term]
id: CHEBI:7528
name: netilmycin
def: "A beta-L-arabinoside that has formula C21H41N5O7." []
synonym: "Netilmicin" RELATED [KEGG COMPOUND:]
synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine" RELATED [ChemIDplus:]
synonym: "1-N-Ethylsisomicin" RELATED [ChemIDplus:]
synonym: "(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H41N5O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22507
is_a: CHEBI:22479
is_a: CHEBI:28079

[Term]
id: CHEBI:37951
name: isepamicin
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:37988
name: micronomicin
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:7934
name: paromomycin
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:23451
name: cyclitol
def: "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." []
synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26191

[Term]
id: CHEBI:22479
name: amino cyclitol glycoside
synonym: "amino cyclitol glycoside" EXACT [ChEBI:]
synonym: "amino cyclitol glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:23451

[Term]
id: CHEBI:17833
name: gentamycin
alt_id: CHEBI:24212
alt_id: CHEBI:24206
alt_id: CHEBI:5306
alt_id: CHEBI:14293
def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." []
synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "gentamycins" RELATED [ChEBI:]
synonym: "gentamycins" RELATED [ChEBI:]
synonym: "Gentamicin" RELATED [KEGG COMPOUND:]
synonym: "gentamicin" RELATED [UniProt:]
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:22200
name: acetylgentamycin
synonym: "acetylgentamycins" RELATED [ChEBI:]
synonym: "acetylgentamicin" RELATED [ChEBI:]
is_a: CHEBI:17833

[Term]
id: CHEBI:21805
name: N(2')-acetylgentamycin
synonym: "N(2')-acetylgentamycins" RELATED [ChEBI:]
is_a: CHEBI:22200

[Term]
id: CHEBI:28147
name: N(2')-acetylgentamycin C1a
alt_id: CHEBI:12627
alt_id: CHEBI:21804
alt_id: CHEBI:7360
def: "A N(2')-acetylgentamycin that has formula C21H41N5O8." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2')-acetylgentamycin C1a" EXACT [ChEBI:]
synonym: "N2'-Acetylgentamicin C1a" RELATED [KEGG COMPOUND:]
synonym: "C21H41N5O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGSXXMFPPOROB-JOYMZIHVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58552
is_a: CHEBI:21805

[Term]
id: CHEBI:21826
name: N(3')-acetylgentamycin
synonym: "N(3')-acetylgentamycins" RELATED [ChEBI:]
is_a: CHEBI:22200

[Term]
id: CHEBI:32965
name: N(3')-acetylgentamycin C
alt_id: CHEBI:7379
alt_id: CHEBI:12639
alt_id: CHEBI:21825
is_a: CHEBI:21826

[Term]
id: CHEBI:28418
name: gentamycin A
alt_id: CHEBI:5307
alt_id: CHEBI:24207
def: "A gentamycin that has formula C18H36N4O10." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Gentamycin A" EXACT [ChemIDplus:]
synonym: "Gentamicin A" RELATED [KEGG COMPOUND:]
synonym: "C18H36N4O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKKVGKXCMYHKSL-LLZRLKDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17833

[Term]
id: CHEBI:28417
name: gentamycin C
alt_id: CHEBI:5308
alt_id: CHEBI:24208
alt_id: CHEBI:14294
synonym: "gentamicin C" RELATED [UniProt:]
synonym: "Gentamicin C" RELATED [KEGG COMPOUND:]
synonym: "C19H37N5O7R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17833

[Term]
id: CHEBI:27412
name: gentamycin C1
alt_id: CHEBI:24209
alt_id: CHEBI:5309
def: "A gentamycin C that has formula C21H43N5O7." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Gentamicin C1" RELATED [KEGG COMPOUND:]
synonym: "C21H43N5O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEAZRRDELHUEMR-URQXQFDESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28417

[Term]
id: CHEBI:27784
name: gentamycin C1a
alt_id: CHEBI:43706
alt_id: CHEBI:14295
alt_id: CHEBI:5310
alt_id: CHEBI:24210
def: "A gentamycin C that has formula C19H39N5O7." []
synonym: "Gentamycin C12" RELATED [ChemIDplus:]
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Gentamicin C1a" RELATED [KEGG COMPOUND:]
synonym: "C19H39N5O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28417
relationship: is_conjugate_base_of CHEBI:58530

[Term]
id: CHEBI:28292
name: gentamycin C2
alt_id: CHEBI:24211
alt_id: CHEBI:5311
def: "A gentamycin C that has formula C20H41N5O7." []
synonym: "(1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Gentamycin C2" EXACT [ChemIDplus:]
synonym: "Gentamicin C2" RELATED [KEGG COMPOUND:]
synonym: "C20H41N5O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUFIWSHGXVLULG-JYDJLPLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28417

[Term]
id: CHEBI:24951
name: kanamycins
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:22201
name: acetylkanamycin
synonym: "acetylkanamycin" EXACT [ChEBI:]
synonym: "acetylkanamycins" RELATED [ChEBI:]
is_a: CHEBI:24951

[Term]
id: CHEBI:28500
name: N(3'')-acetylkanamycin
alt_id: CHEBI:21827
alt_id: CHEBI:7380
synonym: "N(3'')-acetylkanamycins" RELATED [ChEBI:]
synonym: "N3'-Acetylkanamycin" RELATED [KEGG COMPOUND:]
is_a: CHEBI:22201

[Term]
id: CHEBI:38009
name: 3'',6'-di-N-acetylkanamycin A
def: "A N(3'')-acetylkanamycin that has formula C22H40N4O14." []
synonym: "(1S,2R,3R,4S,6R)-3-(6-acetamido-6-deoxy-alpha-D-glucopyranosyloxy)-4,6-diamino-2-hydroxycyclohexyl 3-acetamido-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H40N4O14" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUAYXMGRIABALH-CHOMWAFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28725
is_a: CHEBI:28500

[Term]
id: CHEBI:28725
name: N(6')-acetylkanamycin
alt_id: CHEBI:21850
alt_id: CHEBI:7400
alt_id: CHEBI:21852
synonym: "N(6')-acetylkanamycin" EXACT [ChEBI:]
synonym: "N(6')-acetylkanamycins" RELATED [ChEBI:]
is_a: CHEBI:22201

[Term]
id: CHEBI:18142
name: N(6')-acetylkanamycin B
alt_id: CHEBI:12655
alt_id: CHEBI:21851
alt_id: CHEBI:7401
def: "An N(6')-acetylkanamycin derived from kanamycin B." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6'-Acetylkanamycin-B" RELATED [KEGG COMPOUND:]
synonym: "C20H39N5O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVNRAWAXQAGKBK-HLIGCJFYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58390
is_a: CHEBI:28725

[Term]
id: CHEBI:17630
name: kanamycin A
alt_id: CHEBI:24945
alt_id: CHEBI:43482
alt_id: CHEBI:24947
alt_id: CHEBI:14487
alt_id: CHEBI:6106
def: "A kanamycin that has formula C18H36N4O11." []
synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "KANAMYCIN A" EXACT [PDBeChem:]
synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus:]
synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "Kanamycin A" EXACT [KEGG COMPOUND:]
synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58214
is_a: CHEBI:24951

[Term]
id: CHEBI:2637
name: amikacin
def: "An alpha-D-glucoside that has formula C22H43N5O13." []
synonym: "amikacine" RELATED INN [ChemIDplus:]
synonym: "amikacin" RELATED INN [ChemIDplus:]
synonym: "amikacina" RELATED INN [ChemIDplus:]
synonym: "amikacinum" RELATED INN [ChemIDplus:]
synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine" RELATED [ChemIDplus:]
synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A" RELATED [ChemIDplus:]
synonym: "Amikacin" EXACT [KEGG COMPOUND:]
synonym: "C22H43N5O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22390

[Term]
id: CHEBI:6104
name: kanamycin
def: "Kanamycin is a naturally occurring antibiotic complex from Streptomyces kanamyceticus that consists of three components: kanamycin A, the major component (also usually designated as kanamycin), and kanamycins B and C, the minor components." []
synonym: "Kanamycin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24951

[Term]
id: CHEBI:28185
name: kanamycin C
alt_id: CHEBI:24950
alt_id: CHEBI:6108
def: "A kanamycin that has formula C18H36N4O11." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kanamycin C" EXACT [KEGG COMPOUND:]
synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZDRWYJKESFZMB-FQSMHNGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24951

[Term]
id: CHEBI:28098
name: kanamycin B
alt_id: CHEBI:6107
alt_id: CHEBI:24949
alt_id: CHEBI:24948
alt_id: CHEBI:14489
def: "A kanamycin that has formula C18H37N5O10." []
synonym: "Nebramycin V" RELATED [ChemIDplus:]
synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus:]
synonym: "Kanamycin B" EXACT [KEGG COMPOUND:]
synonym: "Bekanamycin" RELATED [KEGG COMPOUND:]
synonym: "Nebramycin factor 5" RELATED [KEGG COMPOUND:]
synonym: "C18H37N5O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24951
relationship: is_conjugate_base_of CHEBI:58549

[Term]
id: CHEBI:37922
name: arbekacin
def: "A kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring." []
synonym: "arbekacin" RELATED INN [KEGG DRUG:]
synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ABK" RELATED [KEGG DRUG:]
synonym: "C22H44N6O10" RELATED FORMULA [ChEBI:]
synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKKYBZZTJQGVCD-XTCKQBCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24951

[Term]
id: CHEBI:37945
name: dibekacin
def: "A kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring." []
synonym: "3',4'-Dideoxykanamycin B" RELATED [ChemIDplus:]
synonym: "DKM" RELATED [KEGG DRUG:]
synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine" RELATED [ChemIDplus:]
synonym: "Panamicin" RELATED [ChemIDplus:]
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "dibekacin" RELATED INN [KEGG DRUG:]
synonym: "C18H37N5O8" RELATED FORMULA [ChemIDplus:]
synonym: "NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJCQSGDBDPYCEO-XVZSLQNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24951

[Term]
id: CHEBI:28864
name: tobramycin
alt_id: CHEBI:19849
alt_id: CHEBI:9610
alt_id: CHEBI:45933
def: "A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring." []
synonym: "Tobracin (TN)" RELATED [KEGG DRUG:]
synonym: "Tobrex (TN)" RELATED [KEGG DRUG:]
synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Nebramycin 6" RELATED [ChemIDplus:]
synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Deoxykanamycin B" RELATED [KEGG COMPOUND:]
synonym: "Tobramycin" EXACT [KEGG COMPOUND:]
synonym: "Nebramycin factir 6" RELATED [KEGG COMPOUND:]
synonym: "C18H37N5O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22479

[Term]
id: CHEBI:26788
name: streptomycins
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:19848
name: 3'-deoxydihydrostreptomycin
is_a: CHEBI:26788

[Term]
id: CHEBI:38291
name: dihydrostreptomycin
alt_id: CHEBI:4585
alt_id: CHEBI:23773
def: "A streptomycin that has formula C21H41N7O12." []
synonym: "DST" RELATED [ChemIDplus:]
synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHMS" RELATED [ChemIDplus:]
synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" RELATED [IUPAC:]
synonym: "Dihydrostreptomycin" EXACT [KEGG COMPOUND:]
synonym: "C21H41N7O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASXBYYWOLISCLQ-HZYVHMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26788

[Term]
id: CHEBI:9169
name: sisomycin
def: "A beta-L-arabinoside that has formula C19H37N5O7." []
synonym: "Rickamicin" RELATED [KEGG COMPOUND:]
synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic 6640" RELATED [KEGG COMPOUND:]
synonym: "Sisomicin" RELATED [KEGG COMPOUND:]
synonym: "Dehydrogentamicin Cla" RELATED [KEGG COMPOUND:]
synonym: "Sissomicin" RELATED [ChemIDplus:]
synonym: "O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "C19H37N5O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URWAJWIAIPFPJE-YFMIWBNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22479
is_a: CHEBI:22507
is_a: CHEBI:28079

[Term]
id: CHEBI:24753
name: hygromycin
synonym: "hygromycins" RELATED [ChEBI:]
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:16976
name: hygromycin B
alt_id: CHEBI:43202
alt_id: CHEBI:14426
alt_id: CHEBI:24752
alt_id: CHEBI:5821
def: "A hygromycin that has formula C20H37N3O13." []
synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI:]
synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYGROMYCIN B" EXACT [PDBeChem:]
synonym: "Hygromycin B" EXACT [KEGG COMPOUND:]
synonym: "Antibiotic A-396-II" RELATED [KEGG COMPOUND:]
synonym: "C20H37N3O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRRNUXAQVGOGFE-NZSRVPFOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57971
is_a: CHEBI:24753

[Term]
id: CHEBI:37923
name: astromycin
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:7507
name: neomycin
def: "A broad-spectrum highly toxic antibiotic or mixture of antibiotics produced by a streptomyces (Streptomyces fradiae) and used medically especially to treat local infections." []
synonym: "Neomycin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:44703
name: paramomycin
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:10003
name: vistamycin
def: "An amino cyclitol glycoside that has formula C17H34N4O10." []
synonym: "Ribostamycin" RELATED [KEGG COMPOUND:]
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vistamycin" EXACT [KEGG COMPOUND:]
synonym: "C17H34N4O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSKGQURZWSPSBC-VVPCINPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22479

[Term]
id: CHEBI:27371
name: (+)-quercitol
alt_id: CHEBI:45
alt_id: CHEBI:18454
def: "A cyclitol that has formula C6H12O5." []
synonym: "Quercitol" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1L-1,3,4/2,5-cyclohexanepentol" RELATED [CBN:]
synonym: "D-chiro-Inositol, 2-deoxy-" RELATED [ChemIDplus:]
synonym: "d-Quercitol" RELATED [KEGG COMPOUND:]
synonym: "(+)-Quercitol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMPKVMRTXBRHRB-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:37600
name: (-)-viburnitol
alt_id: CHEBI:19205
alt_id: CHEBI:124
def: "A cyclitol that has formula C6H12O5." []
synonym: "D-1-deoxy-myo-inositol" RELATED [ChEBI:]
synonym: "1L-1,2,4/3,5-cyclohexanepentol" RELATED [ChEBI:]
synonym: "(1R,2R,3R,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Viburnitol" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMPKVMRTXBRHRB-TVIMKVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:50135
name: cyclitol nicotinate
synonym: "cyclitol nicotinates" RELATED [ChEBI:]
synonym: "cyclitol nicotinate" EXACT [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:50134
name: inositol nicotinate
synonym: "inositol nicotinates" RELATED [ChEBI:]
synonym: "inositol nicotinate" EXACT [ChEBI:]
is_a: CHEBI:50135

[Term]
id: CHEBI:61689
name: amino cyclitol
def: "Any cyclitol having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." []
synonym: "aminocyclitol" RELATED [ChEBI:]
synonym: "aminocyclitols" RELATED [ChEBI:]
synonym: "amino cyclitols" RELATED [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:62610
name: heptol
def: "Any compound containing seven hydroxy groups." []
synonym: "heptols" RELATED [ChEBI:]
is_a: CHEBI:26191

[Term]
id: CHEBI:17522
name: alditol
alt_id: CHEBI:2556
alt_id: CHEBI:13754
alt_id: CHEBI:22298
def: "A carbohydrate derivative that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." []
synonym: "Alditol" EXACT [KEGG COMPOUND:]
synonym: "Sugar alcohol" RELATED [KEGG COMPOUND:]
synonym: "Glycitol" RELATED [KEGG COMPOUND:]
synonym: "alditols" RELATED [ChEBI:]
synonym: "C2H6O2(CH2O)n" RELATED FORMULA [ChEBI:]
synonym: "C3H8O3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26191
is_a: CHEBI:63299

[Term]
id: CHEBI:33729
name: tetritol
synonym: "tetritol" EXACT [ChEBI:]
synonym: "tetritols" RELATED [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:48299
name: butane-1,2,3,4-tetrol
def: "A tetritol that has formula C4H10O4." []
synonym: "butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33729

[Term]
id: CHEBI:26981
name: threitol
synonym: "(R*,R*)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:]
synonym: "rel-(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-tetritol" RELATED [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48299

[Term]
id: CHEBI:42090
name: L-threitol
def: "The L-enantiomer of threitol." []
synonym: "D-TREITOL" RELATED [PDBeChem:]
synonym: "L-threo-tetritol" RELATED [IUPAC:]
synonym: "(2S,3S)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26981

[Term]
id: CHEBI:48300
name: D-threitol
def: "The D-enantiomer of threitol." []
synonym: "(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-tetritol" RELATED [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26981

[Term]
id: CHEBI:17113
name: erythritol
alt_id: CHEBI:23946
alt_id: CHEBI:4840
alt_id: CHEBI:14215
alt_id: CHEBI:44263
alt_id: CHEBI:372804
def: "The meso-diastereomer of butane-1,2,3,4-tetrol." []
synonym: "erythro-tetritol" RELATED [IUPAC:]
synonym: "mesoerythritol" RELATED [ChemIDplus:]
synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [IUPAC:]
synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythrit" RELATED [NIST Chemistry WebBook:]
synonym: "Erythritol" EXACT [KEGG COMPOUND:]
synonym: "Phycitol" RELATED [KEGG COMPOUND:]
synonym: "Erythrite" RELATED [KEGG COMPOUND:]
synonym: "Erythrol" RELATED [KEGG COMPOUND:]
synonym: "Phycite" RELATED [KEGG COMPOUND:]
synonym: "MESO-ERYTHRITOL" RELATED [PDBeChem:]
synonym: "C4H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48299

[Term]
id: CHEBI:48310
name: apiitol
def: "A tetritol that has formula C5H12O5." []
synonym: "2-(hydroxymethyl)butane-1,2,3,4-tetrol" RELATED [ChEBI:]
synonym: "C5H12O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33729

[Term]
id: CHEBI:48307
name: L-apiitol
synonym: "OC[C@@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48310

[Term]
id: CHEBI:17702
name: D-apiitol
alt_id: CHEBI:12910
alt_id: CHEBI:20907
alt_id: CHEBI:4098
def: "An apiitol that has formula C5H12O5." []
synonym: "(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:]
synonym: "(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxymethyl)erythritol" RELATED [ChemIDplus:]
synonym: "3-(Hydroxymethyl)erythritol" RELATED [KEGG COMPOUND:]
synonym: "D-Apiitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48310

[Term]
id: CHEBI:36307
name: glycosyl alditol
is_a: CHEBI:17522

[Term]
id: CHEBI:24406
name: glycosylglycerol
synonym: "glycosylglycerols" RELATED [ChEBI:]
is_a: CHEBI:36307

[Term]
id: CHEBI:24168
name: galactosylglycerol
is_a: CHEBI:24406
is_a: CHEBI:36307

[Term]
id: CHEBI:15754
name: 3-O-beta-D-galactosyl-sn-glycerol
alt_id: CHEBI:1677
alt_id: CHEBI:57500
alt_id: CHEBI:5259
alt_id: CHEBI:20243
alt_id: CHEBI:11746
def: "A galactosylglycerol that has formula C9H18O8." []
synonym: "3-beta-D-galactosyl-sn-glycerol" RELATED [UniProt:]
synonym: "3-O-beta-D-galactosyl-sn-glycerol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-beta-D-Galactosyl-sn-glycerol" RELATED [KEGG COMPOUND:]
synonym: "Galactosylglycerol" RELATED [KEGG COMPOUND:]
synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHJUPBDCSOGIKX-NTXXKDEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24168

[Term]
id: CHEBI:24287
name: glucosylglycerol
is_a: CHEBI:24406
is_a: CHEBI:36307

[Term]
id: CHEBI:61572
name: digalactosylglycerol
def: "A glycosylglycerol in which the glycosyl moeity is any digalactosyl group." []
synonym: "digalactosylglycerols" RELATED [ChEBI:]
is_a: CHEBI:24406

[Term]
id: CHEBI:46658
name: heptitol
synonym: "heptitols" RELATED [ChEBI:]
synonym: "heptitol" EXACT [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:46657
name: perseitol
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXQKEKGBFMQTML-BIVRFLNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46658

[Term]
id: CHEBI:24583
name: hexitol
synonym: "hexitol" EXACT [ChEBI:]
synonym: "hexitols" RELATED [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:16813
name: galactitol
alt_id: CHEBI:53575
alt_id: CHEBI:5251
alt_id: CHEBI:24139
alt_id: CHEBI:14286
def: "An optically inactive hexitol having meso-configuration." []
synonym: "D-Dulcitol" RELATED [ChemIDplus:]
synonym: "meso-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactitol" RELATED [ChEBI:]
synonym: "Galactitol" EXACT [KEGG COMPOUND:]
synonym: "Dulcitol" RELATED [KEGG COMPOUND:]
synonym: "Dulcose" RELATED [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-GUCUJZIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24583

[Term]
id: CHEBI:61768
name: beta-(1->6)-galactotetraitol
def: "A glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages." []
synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "C24H44O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H44O21/c25-1-6(27)11(29)12(30)7(28)3-40-22-20(38)17(35)14(32)9(44-22)5-42-24-21(39)18(36)15(33)10(45-24)4-41-23-19(37)16(34)13(31)8(2-26)43-23/h6-39H,1-5H2/t6-,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXPLRDFHBYIQOX-ZJWIQJJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61769
name: beta-(1->6)-galactotriitol
def: "A glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages." []
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "C18H34O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H34O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMNMNIBWPCHYPW-DQCIVCCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:62662
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal-ol
def: "A glycoside consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position." []
synonym: "beta-D-Galp-(1->4)-beta-D-GlpcNAc-(1->6)-D-Gal-ol" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactitol" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37NO16/c1-6(25)21-11-15(31)18(37-20-17(33)16(32)14(30)9(3-23)35-20)10(4-24)36-19(11)34-5-8(27)13(29)12(28)7(26)2-22/h7-20,22-24,26-33H,2-5H2,1H3,(H,21,25)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOXIFCQJUTXPKT-XKTMXJHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24766
name: iditol
synonym: "Idit" RELATED [ChEBI:]
synonym: "iditol" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24583

[Term]
id: CHEBI:17459
name: D-iditol
alt_id: CHEBI:21042
alt_id: CHEBI:4198
alt_id: CHEBI:12993
def: "An iditol that has formula C6H14O6." []
synonym: "D-iditol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Idit" RELATED [ChEBI:]
synonym: "(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "D-Iditol" EXACT [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24766

[Term]
id: CHEBI:18202
name: L-iditol
alt_id: CHEBI:13125
alt_id: CHEBI:6249
alt_id: CHEBI:21334
def: "An iditol that has formula C6H14O6." []
synonym: "L-iditol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "L-Idit" RELATED [ChEBI:]
synonym: "L-Iditol" EXACT [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24766

[Term]
id: CHEBI:29864
name: mannitol
alt_id: CHEBI:14574
alt_id: CHEBI:25163
synonym: "mannitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannitol" EXACT [UniProt:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24583

[Term]
id: CHEBI:38030
name: L-mannitol
def: "The L-enantiomer of mannitol." []
synonym: "L-mannitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-BXKVDMCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29864

[Term]
id: CHEBI:16899
name: D-mannitol
alt_id: CHEBI:44192
alt_id: CHEBI:21050
alt_id: CHEBI:6686
alt_id: CHEBI:12996
alt_id: CHEBI:130180
def: "The D-enantiomer of mannitol." []
synonym: "D-mannitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-Mannitol" RELATED [NIST Chemistry WebBook:]
synonym: "Osmitrol" RELATED BRAND_NAME [DrugBank:]
synonym: "D-mannitol" EXACT [ChEBI:]
synonym: "Mannitol" RELATED [KEGG COMPOUND:]
synonym: "D-Mannitol" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:]
synonym: "mannitol" RELATED [ChEMBL:]
synonym: "(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:]
synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [ChEMBL:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29864

[Term]
id: CHEBI:49182
name: 1,5-anhydro-D-mannitol
def: "An anhydro sugar that has formula C6H12O5." []
synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-Anhydro-mannitol" RELATED [ChemIDplus:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPCAJMNYNOGXPB-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22558

[Term]
id: CHEBI:2431
name: acremoauxin A
def: "An indole that has formula C16H21NO6." []
synonym: "2-(3-Indolyl)propanoylmannitol" RELATED [KEGG COMPOUND:]
synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acremoauxin A" EXACT [KEGG COMPOUND:]
synonym: "C16H21NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBXVDDODTFXOHM-SEWBAHNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:30911
name: glucitol
alt_id: CHEBI:33796
alt_id: CHEBI:26724
alt_id: CHEBI:15093
alt_id: CHEBI:33795
alt_id: CHEBI:26726
alt_id: CHEBI:9201
synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "gulitol" RELATED [ChEBI:]
synonym: "glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sorbitol" RELATED [UniProt:]
synonym: "Sorbitol" RELATED [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24583

[Term]
id: CHEBI:17924
name: D-glucitol
alt_id: CHEBI:13020
alt_id: CHEBI:21091
alt_id: CHEBI:4246
alt_id: CHEBI:45559
alt_id: CHEBI:12954
def: "The D-enantiomer of glucitol." []
synonym: "D-Sorbit" RELATED [NIST Chemistry WebBook:]
synonym: "D-(-)-sorbitol" RELATED [ChemIDplus:]
synonym: "(-)-sorbitol" RELATED [ChemIDplus:]
synonym: "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sorbitol" RELATED [KEGG COMPOUND:]
synonym: "D-Glucitol" EXACT [KEGG COMPOUND:]
synonym: "L-Gulitol" RELATED [KEGG COMPOUND:]
synonym: "D-SORBITOL" RELATED [PDBeChem:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30911

[Term]
id: CHEBI:16070
name: 1,5-anhydro-D-glucitol
alt_id: CHEBI:40816
alt_id: CHEBI:11176
alt_id: CHEBI:550
alt_id: CHEBI:18943
def: "An anhydro sugar that has formula C6H12O5." []
synonym: "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-ANHYDROSORBITOL" RELATED [PDBeChem:]
synonym: "1,5-Anhydro-D-glucitol" EXACT [KEGG COMPOUND:]
synonym: "1,5-Anhydroglucitol" RELATED [KEGG COMPOUND:]
synonym: "1,5-Anhydro-D-sorbitol" RELATED [KEGG COMPOUND:]
synonym: "1,5-anhydro-D-sorbitol" RELATED [ChEBI:]
synonym: "1,5-anhydroglucitol" RELATED [ChEBI:]
synonym: "1,5-anhydro-D-glucitol" EXACT [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22558

[Term]
id: CHEBI:61784
name: alpha-L-Rhap-(1->3)-D-glucitol
def: "An alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-rhamnosyl residue attached at the 3-position." []
synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucitol" RELATED [IUPAC:]
synonym: "3-O-(alpha-L-rhamnopyranosyl)-D-glucitol" RELATED [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->3)-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->3)-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7-,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUVBVDCQLOSJED-YMKBBEOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:62489
name: alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-[alpha-L-Rhap-(1->3')]-D-glucitol
def: "An alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position." []
synonym: "alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->1)]-D-glucitol" RELATED [IUPAC:]
synonym: "(Gal)1 (Glc-ol)1 (GlcNAc)1 (LRha)5" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-[alpha-L-Rha-(1->3')]-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->1)]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H87NO36" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H87NO36/c1-11-22(58)29(65)34(70)45(75-11)83-39(26(62)17(56)7-52)18(57)10-74-48-41(32(68)25(61)14(4)78-48)87-49-43(86-47-36(72)31(67)24(60)13(3)77-47)37(73)38(15(5)79-49)82-44-21(51-16(6)55)40(28(64)20(9-54)80-44)84-50-42(33(69)27(63)19(8-53)81-50)85-46-35(71)30(66)23(59)12(2)76-46/h11-15,17-50,52-54,56-73H,7-10H2,1-6H3,(H,51,55)/t11-,12-,13-,14-,15-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49-,50+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQAIRTOJGWVYLB-OEFHMMRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:62525
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glc-ol
def: "An alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol" RELATED [IUPAC:]
synonym: "LNDFH II-ol" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glc-ol" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc-ol" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H67NO29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H67NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h9-10,12-38,40-44,46-58H,4-8H2,1-3H3,(H,39,45)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSQZVVCTPFVDCT-XCVMNONQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28349

[Term]
id: CHEBI:62529
name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-ol
def: "A glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-ol" RELATED [ChEBI:]
synonym: "C32H57NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H57NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h8,10-32,34-38,40-50H,3-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOAPPJOHHLUFID-QKPOUJQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:62660
name: beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol
def: "A glycoside consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol" RELATED [ChEBI:]
synonym: "C28H50N2O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50N2O21/c1-8(35)29-15-21(43)18(40)12(5-33)47-26(15)46-7-14-20(42)25(51-27-16(30-9(2)36)22(44)19(41)13(6-34)48-27)23(45)28(49-14)50-24(11(38)4-32)17(39)10(37)3-31/h10-28,31-34,37-45H,3-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVKKAOHPPMOWPZ-QBCJABOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:62661
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol
def: "A glycoside consisting of D-glucitol having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol" RELATED [ChEBI:]
synonym: "C34H60N2O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H60N2O26/c1-9(42)35-17-24(51)20(47)13(5-39)56-31(17)55-8-16-23(50)30(27(54)34(59-16)60-28(12(45)4-38)19(46)11(44)3-37)62-32-18(36-10(2)43)29(22(49)15(7-41)57-32)61-33-26(53)25(52)21(48)14(6-40)58-33/h11-34,37-41,44-54H,3-8H2,1-2H3,(H,35,42)(H,36,43)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZPZVXOVQYCDEK-UZVBJWMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:28789
name: L-glucitol
alt_id: CHEBI:6223
alt_id: CHEBI:21394
def: "A glucitol that has formula C6H14O6." []
synonym: "L-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:]
synonym: "D-Gulitol" RELATED [KEGG COMPOUND:]
synonym: "L-Glucitol" EXACT [KEGG COMPOUND:]
synonym: "L-Sorbitol" RELATED [KEGG COMPOUND:]
synonym: "D-gulitol" RELATED [ChEBI:]
synonym: "L-sorbitol" RELATED [ChEBI:]
synonym: "L-glucitol" EXACT [ChEBI:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30911

[Term]
id: CHEBI:53547
name: 2-deoxyhexitol
def: "A hexitol compound with the 2-hydroxy substituent either absent or replaced by a different functional group." []
synonym: "2-deoxyhexitols" RELATED [ChEBI:]
is_a: CHEBI:24583

[Term]
id: CHEBI:53480
name: N-acetyl-D-galactosaminitol
def: "A 2-deoxyhexitol compoind with the 2-hydroxy substituent replaced by an acetamido group." []
synonym: "N-Acetylgalactosaminitol" RELATED [ChemIDplus:]
synonym: "HPG-Beta2-N1" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWAICOVNOFPYLS-OSMVPFSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53547

[Term]
id: CHEBI:62518
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol
def: "A glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position." []
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-ol" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-OH" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminitol" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-OH" RELATED [ChEBI:]
synonym: "GalNAc(alpha1->3)Gal-(beta1->3)GalNAcOH" RELATED [ChEBI:]
synonym: "C22H40N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-22-18(36)20(16(34)12(6-28)38-22)40-21-13(24-8(2)30)17(35)15(33)11(5-27)37-21/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGMVEFVQHYRGTF-DHOLGAKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:27527
name: melibiitol
alt_id: CHEBI:6732
alt_id: CHEBI:25181
def: "An alditol that has formula C12H24O11." []
synonym: "6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "Melibiitol" EXACT [KEGG COMPOUND:]
synonym: "C12H24O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYZZIILDSAJNLZ-QZNPSGCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:25899
name: pentitol
synonym: "pentitol" EXACT [ChEBI:]
synonym: "pentitols" RELATED [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:17151
name: xylitol
alt_id: CHEBI:46522
alt_id: CHEBI:27339
alt_id: CHEBI:15328
alt_id: CHEBI:253147
alt_id: CHEBI:10078
alt_id: CHEBI:60939
def: "A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group." []
synonym: "xylite" RELATED [NIST Chemistry WebBook:]
synonym: "L-xylitol" RELATED [ChEBI:]
synonym: "Xylit" RELATED [ChEBI:]
synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-XYLITOL" RELATED [PDBeChem:]
synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" RELATED [ChEMBL:]
synonym: "Xylitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-SCDXWVJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25899

[Term]
id: CHEBI:22605
name: arabinitol
synonym: "arabitol" RELATED [ChEBI:]
synonym: "CH5H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25899

[Term]
id: CHEBI:18333
name: D-arabinitol
alt_id: CHEBI:20916
alt_id: CHEBI:12912
alt_id: CHEBI:4105
def: "An arabinitol that has formula C5H12O5." []
synonym: "D-arabinitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Arabinol" RELATED [KEGG COMPOUND:]
synonym: "D-Arabitol" RELATED [KEGG COMPOUND:]
synonym: "D-Arabinitol" EXACT [KEGG COMPOUND:]
synonym: "D-Lyxitol" RELATED [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)C([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22605

[Term]
id: CHEBI:18403
name: L-arabinitol
alt_id: CHEBI:6184
alt_id: CHEBI:21234
alt_id: CHEBI:13073
def: "An arabinitol that has formula C5H12O5." []
synonym: "L-arabinitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinitol" EXACT [KEGG COMPOUND:]
synonym: "L-Arabitol" RELATED [KEGG COMPOUND:]
synonym: "L-Arabinol" RELATED [KEGG COMPOUND:]
synonym: "L-Lyxitol" RELATED [KEGG COMPOUND:]
synonym: "L-arabinitol" EXACT [ChEBI:]
synonym: "L-arabinol" RELATED [ChEBI:]
synonym: "L-arabitol" RELATED [ChEBI:]
synonym: "L-lyxitol" RELATED [ChEBI:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22605

[Term]
id: CHEBI:48505
name: ribitol
is_a: CHEBI:25899

[Term]
id: CHEBI:15963
name: D-ribitol
alt_id: CHEBI:27854
alt_id: CHEBI:8841
alt_id: CHEBI:26552
alt_id: CHEBI:21074
alt_id: CHEBI:57591
alt_id: CHEBI:15043
alt_id: CHEBI:4230
def: "A ribitol compound having meso-configuration." []
synonym: "meso-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribitol" EXACT [UniProt:]
synonym: "Adonitol" RELATED [KEGG COMPOUND:]
synonym: "Ribitol" RELATED [KEGG COMPOUND:]
synonym: "D-Adonitol" RELATED [KEGG COMPOUND:]
synonym: "D-Ribitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48505

[Term]
id: CHEBI:15934
name: 5-amino-6-(D-ribitylamino)uracil
alt_id: CHEBI:52403
alt_id: CHEBI:11929
alt_id: CHEBI:1761
alt_id: CHEBI:20283
alt_id: CHEBI:57573
def: "D-Ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil." []
synonym: "6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:]
synonym: "5-amino-6-(D-ribitylamino)uracil" EXACT [UniProt:]
synonym: "6-(1-D-Ribitylamino)-5-aminouracil" RELATED [KEGG COMPOUND:]
synonym: "5-arpd" RELATED [ChemIDplus:]
synonym: "5-Amino-6-ribitylaminouracil" RELATED [KEGG COMPOUND:]
synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-2,6-dioxo-4-ribitylaminopyrimidine" RELATED [ChemIDplus:]
synonym: "5-Amino-6-(1-D-ribitylamino)uracil" RELATED [KEGG COMPOUND:]
synonym: "5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione" RELATED [ChemIDplus:]
synonym: "C9H16N4O6" RELATED FORMULA [ChEBI:]
synonym: "C9H16N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKQZIXVJVUPORE-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340
is_a: CHEBI:22532

[Term]
id: CHEBI:17601
name: 6,7-dimethyl-8-(1-D-ribityl)lumazine
alt_id: CHEBI:12185
alt_id: CHEBI:20682
alt_id: CHEBI:2154
def: "A pteridine that has formula C13H18N4O6." []
synonym: "6,7-dimethyl-8-(D-ribityl)lumazine" RELATED [ChEBI:]
synonym: "DMDRL" RELATED [ChemIDplus:]
synonym: "6,7-Dimethyl-8-ribityllumazine" RELATED [ChEBI:]
synonym: "1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-Dimethyl-8-(1'-D-ribityl)lumazine" RELATED [ChemIDplus:]
synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" EXACT [ChEBI:]
synonym: "6,7-Dimethyl-8-(1-D-ribityl)lumazine" EXACT [KEGG COMPOUND:]
synonym: "C13H18N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDXRJZUAJBNFL-XKSSXDPKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58201
is_a: CHEBI:26373

[Term]
id: CHEBI:43549
name: 1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol
is_a: CHEBI:22532
is_a: CHEBI:48507

[Term]
id: CHEBI:43691
name: 1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribito
is_a: CHEBI:22532
is_a: CHEBI:48503

[Term]
id: CHEBI:61086
name: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
def: "A glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position." []
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H42O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUWNJUZYVYFPZ-YQWLQOSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61097
name: alpha-L-Rhap-(1->4)-D-ribitol
def: "An alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position." []
synonym: "4-O-(alpha-L-Rhap)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:]
synonym: "4-O-(alpha-L-rhamnopyranosyl)-D-ribitol" RELATED [IUPAC:]
synonym: "4-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:]
synonym: "C11H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O9/c1-4-7(15)9(17)10(18)11(19-4)20-6(3-13)8(16)5(14)2-12/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXCPUQXHLJXLQ-WFSGIGAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:61100
name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol
def: "A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol." []
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:]
synonym: "C17H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32O14/c1-5-9(22)15(31-16-13(26)12(25)11(24)8(4-20)30-16)14(27)17(28-5)29-7(3-19)10(23)6(21)2-18/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13+,14+,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNJHZUWZWZAAHY-UXAVWGNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61091
name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
def: "A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol." []
synonym: "alpha-D-glucosyl-(1->3)-6-deoxy-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-rhamopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:]
synonym: "C17H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32O14/c1-5-9(23)15(31-16-12(26)11(25)10(24)8(4-20)29-16)13(27)17(28-5)30-14(6(21)2-18)7(22)3-19/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJLMOQXJYWSDMT-RSPFPQOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61094
name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
def: "A glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties." []
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "C23H42O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIUWNJUZYVYFPZ-GVNQVVGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61101
name: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol
def: "A glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol." []
synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol" RELATED [IUPAC:]
synonym: "C23H42O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H42O19/c1-6-11(29)19(17(35)22(37-6)38-8(3-25)12(30)7(28)2-24)41-23-18(36)20(14(32)10(5-27)40-23)42-21-16(34)15(33)13(31)9(4-26)39-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRYSZFIZZGTHGY-XSDHNAQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61090
name: alpha-L-Rhap-(1->3)-D-ribitol
def: "A alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position." []
synonym: "alpha-L-rhamnopyranosyl-(1->3)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol" RELATED [IUPAC:]
synonym: "3-O-(alpha-L-rhamnopyranosyl)-D-ribitol" RELATED [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->3)-D-ribitol" RELATED [ChEBI:]
synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol" RELATED [IUPAC:]
synonym: "C11H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H22O9/c1-4-7(16)8(17)9(18)11(19-4)20-10(5(14)2-12)6(15)3-13/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZSIIUVVXLZKJB-BSPBUIKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:15734
name: primary alcohol
alt_id: CHEBI:14887
alt_id: CHEBI:26262
alt_id: CHEBI:57489
alt_id: CHEBI:8406
alt_id: CHEBI:13676
def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." []
synonym: "a primary alcohol" RELATED [UniProt:]
synonym: "primary alcohols" RELATED [ChEBI:]
synonym: "Primary alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Alcohol" RELATED [KEGG COMPOUND:]
synonym: "CH3OR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:17177
name: cinnamyl alcohol
alt_id: CHEBI:13996
alt_id: CHEBI:23254
alt_id: CHEBI:3714
alt_id: CHEBI:23255
def: "A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified)." []
synonym: "Zimtalcohol" RELATED [ChemIDplus:]
synonym: "3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnamyl alcohol" EXACT [UniProt:]
synonym: "3-phenyl-2-propen-1-ol" RELATED [ChEBI:]
synonym: "3-Phenyl-2-propen-1-ol" RELATED [KEGG COMPOUND:]
synonym: "Styrylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "Cinnamyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:33227
name: (E)-cinnamyl alcohol
def: "The E (trans) stereoisomer of cinnamyl alcohol." []
synonym: "(E)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:]
synonym: "(2E)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-QPJJXVBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17177

[Term]
id: CHEBI:17745
name: coniferol
alt_id: CHEBI:23371
alt_id: CHEBI:14016
alt_id: CHEBI:14017
alt_id: CHEBI:3858
def: "A monolignol produced by the reduction of the carboxyl functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring." []
synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" RELATED [ChEBI:]
synonym: "4-(3-Hydroxy-1-propenyl)-2-methoxyphenol" RELATED [KEGG COMPOUND:]
synonym: "Coniferol" EXACT [KEGG COMPOUND:]
synonym: "Coniferyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C10H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\CO)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:26004

[Term]
id: CHEBI:16220
name: coniferin
alt_id: CHEBI:3857
alt_id: CHEBI:14015
alt_id: CHEBI:23370
def: "A cinnamyl alcohol beta-D-glucoside that has formula C16H22O8." []
synonym: "Coniferyl alcohol beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coniferin" EXACT [KEGG COMPOUND:]
synonym: "C16H22O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFLMUHDGSQZDOW-FAOXUISGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20346

[Term]
id: CHEBI:33226
name: (Z)-cinnamyl alcohol
def: "A cinnamyl alcohol that has formula C9H10O." []
synonym: "(2Z)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:]
synonym: "Z-cinnamyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "OC\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-DAXSKMNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17177

[Term]
id: CHEBI:28386
name: 4-hydroxycinnamyl alcohol
alt_id: CHEBI:20351
alt_id: CHEBI:1815
def: "A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring." []
synonym: "4-(3-hydroxyprop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Coumaryl alcohol" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxycinnamyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "p-Coumaryl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTNLHDGQWUGONS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:27588
name: 4-hydroxycinnamyl alcohol 4-beta-D-glucoside
alt_id: CHEBI:20406
alt_id: CHEBI:1862
def: "A cinnamyl alcohol beta-D-glucoside that has formula C15H20O7." []
synonym: "4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxycinnamyl alcohol 4-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C15H20O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRVXJSNSTGEXDX-UXXRCYHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20346

[Term]
id: CHEBI:28813
name: sinapyl alcohol
alt_id: CHEBI:9158
alt_id: CHEBI:26683
def: "A primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5." []
synonym: "4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapic alcohol" RELATED [ChemIDplus:]
synonym: "Sinapoyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Sinapyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C=CCO)cc(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZFOPEXOUVTGJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:9380
name: syringin
def: "An aryl beta-D-glucoside that has formula C17H24O9." []
synonym: "Eleutheroside B" RELATED [ChemIDplus:]
synonym: "Lilacin" RELATED [ChemIDplus:]
synonym: "Syrigin" RELATED [ChemIDplus:]
synonym: "beta-Terpineol" RELATED [ChemIDplus:]
synonym: "Syringin" EXACT [KEGG COMPOUND:]
synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "MAGNOLENIN A" RELATED [ChemIDplus:]
synonym: "Methoxyconiferine" RELATED [ChemIDplus:]
synonym: "Syringoside" RELATED [ChemIDplus:]
synonym: "Syringenin" RELATED [ChemIDplus:]
synonym: "Ligustrin" RELATED [ChemIDplus:]
synonym: "C17H24O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJVXKWHHAMZTBY-GCPOEHJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28749

[Term]
id: CHEBI:28182
name: imidazole-4-methanol
alt_id: CHEBI:5876
alt_id: CHEBI:24778
synonym: "1H-imidazol-4-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-Imidazole-4-methanol" RELATED [ChemIDplus:]
synonym: "4-(Hydroxymethyl)imidazole" RELATED [ChemIDplus:]
synonym: "Imidazole-4-methanol" EXACT [KEGG COMPOUND:]
synonym: "OCc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDYTUZCWBJRHKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:24780

[Term]
id: CHEBI:38467
name: indolyl alcohol
synonym: "indolyl alcohols" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:15734

[Term]
id: CHEBI:17890
name: tryptophol
alt_id: CHEBI:5910
alt_id: CHEBI:14451
alt_id: CHEBI:24811
def: "An indolyl alcohol that has formula C10H11NO." []
synonym: "2-(indol-3-yl)ethanol" RELATED [ChEBI:]
synonym: "2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indolyl-3-ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "3-(2-hydroxyethyl)indole" RELATED [ChemIDplus:]
synonym: "1H-indole-3-ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Tryptophol" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-ethanol" RELATED [KEGG COMPOUND:]
synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38467

[Term]
id: CHEBI:24814
name: indole-3-methanol
def: "An indolyl alcohol that has formula C9H9NO." []
synonym: "3-indolylcarbinol" RELATED [ChemIDplus:]
synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxymethylindole" RELATED [ChemIDplus:]
synonym: "indole-3-carbinol" RELATED [ChemIDplus:]
synonym: "indole-3-methanol" EXACT [ChemIDplus:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
synonym: "OCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38467

[Term]
id: CHEBI:30966
name: glycidol
alt_id: CHEBI:18722
alt_id: CHEBI:5459
def: "An epoxide that has formula C3H6O2." []
synonym: "2,3-epoxy-1-propanol" RELATED [NIST Chemistry WebBook:]
synonym: "oxiranemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:]
synonym: "(RS)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:]
synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxypropylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Glycidol" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1(CO)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:15734

[Term]
id: CHEBI:18664
name: (R)-glycidol
def: "A glycidol that has formula C3H6O2." []
synonym: "(+)-glycidol" RELATED [ChemIDplus:]
synonym: "(R)-glycidol" EXACT [ChemIDplus:]
synonym: "(R)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:]
synonym: "(R)-(+)-glycidol" RELATED [NIST Chemistry WebBook:]
synonym: "(2R)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-oxiranemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(+)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:]
synonym: "C3H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CO)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30966

[Term]
id: CHEBI:38690
name: (S)-glycidol
def: "A glycidol that has formula C3H6O2." []
synonym: "(S)-(-)-glycidol" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-oxiranemethanol" RELATED [ChemIDplus:]
synonym: "(S)-(-)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:]
synonym: "(S)-glycidol" EXACT [ChemIDplus:]
synonym: "(2S)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CO)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30966

[Term]
id: CHEBI:5121
name: flupenthixol
def: "A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." []
synonym: "2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene" RELATED [ChemIDplus:]
synonym: "flupentixolum" RELATED [WHO MedNet:]
synonym: "4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "flupentixol" RELATED INN [ChemIDplus:]
synonym: "flupentixol" RELATED INN [WHO MedNet:]
synonym: "2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene" RELATED [ChemIDplus:]
synonym: "[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTTVNHWDONBIKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:50930
is_a: CHEBI:24062
is_a: CHEBI:15734

[Term]
id: CHEBI:32023
name: plaunotol
def: "A diterpenoid that has formula C20H34O2." []
synonym: "Kelnac" RELATED [KEGG DRUG:]
synonym: "(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Plaunotolum" RELATED [ChemIDplus:]
synonym: "(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol" RELATED [ChemIDplus:]
synonym: "C20H34O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(CO)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUWYPNNPLSRNPS-UNTSEYQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:23849

[Term]
id: CHEBI:207496
name: furfuryl alcohol
def: "Furan bearing a hydroxymethyl substituent at the 2-position." []
synonym: "2-hydroxymethylfurane" RELATED [NIST Chemistry WebBook:]
synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-furylcarbinol" RELATED [ChemIDplus:]
synonym: "2-Furfuryl alcohol" RELATED [ChemIDplus:]
synonym: "2-Furylmethanol" RELATED [ChemIDplus:]
synonym: "2-Hydroxymethylfuran" RELATED [ChemIDplus:]
synonym: "(2-furyl)methanol" RELATED [ChemIDplus:]
synonym: "Furan-2-yl-methanol" RELATED [ChEMBL:]
synonym: "2-Furancarbinol" RELATED [ChemIDplus:]
synonym: "Furfuranol" RELATED [ChemIDplus:]
synonym: "2-Furanmethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-Furanylmethanol" RELATED [ChemIDplus:]
synonym: "Furfural alcohol" RELATED [ChemIDplus:]
synonym: "Furylcarbinol" RELATED [ChemIDplus:]
synonym: "2-Furylcarbinol" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethylfuran" RELATED [ChemIDplus:]
synonym: "2-Furane-methanol" RELATED [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734
is_a: CHEBI:24129

[Term]
id: CHEBI:55311
name: furfuryl group
def: "The substituent group formed from furfuryl alcohol." []
synonym: "furan-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-furanemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "C5H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:59115
name: clopenthixol
def: "A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." []
synonym: "Chlorpenthixol" RELATED [ChemIDplus:]
synonym: "4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "clopenthixolum" RELATED INN [ChemIDplus:]
synonym: "2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "clopentixol" RELATED INN [ChemIDplus:]
synonym: "C22H25ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPIAZLQTJBIFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:15734
is_a: CHEBI:50930

[Term]
id: CHEBI:51364
name: zuclopenthixol
def: "The (Z)-isomer of clopenthixol." []
synonym: "(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "zuclopenthixol" RELATED INN [ChemIDplus:]
synonym: "zuclopenthixolum" RELATED INN [WHO MedNet:]
synonym: "zuclopenthixol" RELATED INN [WHO MedNet:]
synonym: "zuclopentixol" RELATED INN [WHO MedNet:]
synonym: "2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H25ClN2OS" RELATED FORMULA [KEGG DRUG:]
synonym: "OCCN1CCN(CC\\C=C2\\c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPIAZLQTJBIFN-DVZOWYKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59115

[Term]
id: CHEBI:473990
name: entecavir (anhydrous)
def: "Guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B." []
synonym: "entecavir" RELATED INN [ChemIDplus:]
synonym: "2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDGZDCVAUDNJFG-FXQIFTODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20702
is_a: CHEBI:25810
is_a: CHEBI:15734
is_a: CHEBI:35681

[Term]
id: CHEBI:61148
name: drimenol
def: "A sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group." []
synonym: "drim-7-en-11-ol" RELATED [ChemIDplus:]
synonym: "(5S,9S,10S)-(-)-drim-7-en-11-ol" RELATED [ChEBI:]
synonym: "(-)-drimenol" RELATED [ChemIDplus:]
synonym: "(1S-(1alpha,4abeta,8aalpha))-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenemethanol" RELATED [ChemIDplus:]
synonym: "(1S,2S,6S)-1,3,7,7-tetramethylbicyclo[4.4.0]dec-3-ene-2-methanol" RELATED [ChEBI:]
synonym: "[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-drim-7-en-11-ol" RELATED [ChemIDplus:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMWSKUKBAWWOJL-KCQAQPDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:25477
is_a: CHEBI:15734

[Term]
id: CHEBI:38816
name: N-(hydroxymethyl)phthalimide
def: "A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent." []
synonym: "N-Hydroxymethylphthalimide" RELATED [ChemIDplus:]
synonym: "phthalimidomethyl alcohol" RELATED [ChEBI:]
synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalimidomethanol" RELATED [NIST Chemistry WebBook:]
synonym: "Phthalimidomethyl alcohol" RELATED [ChemIDplus:]
synonym: "C9H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNSGOOCAMMSKGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:16964
name: 5-hydroxymethyluracil
alt_id: CHEBI:43267
alt_id: CHEBI:2079
alt_id: CHEBI:12139
alt_id: CHEBI:20591
def: "A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position." []
synonym: "5-HYDROXYMETHYL URACIL" RELATED [PDBeChem:]
synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:]
synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(hydroxymethyl)uracil" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethyluracil" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:46026
name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine
def: "A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively." []
synonym: "1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "north-methanocarbathymidine" RELATED [ChEBI:]
synonym: "1-[(1'S,2'S,4'S,5'R)-4'-hydroxy-5'-(hydroxymethyl)bicyclo[3.1.0]hexan-2'-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:]
synonym: "C12H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOWRLNPOENZFHP-ARHDFHRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36785
is_a: CHEBI:15734
is_a: CHEBI:35681
is_a: CHEBI:36991
is_a: CHEBI:38337

[Term]
id: CHEBI:45586
name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine
def: "A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively." []
synonym: "(1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexane" RELATED [ChEBI:]
synonym: "1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "south-methanocarbathymidine" RELATED [ChEBI:]
synonym: "C12H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRMLXZVSFIBRRJ-PEFMBERDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:36785
is_a: CHEBI:36991
is_a: CHEBI:15734
is_a: CHEBI:35681

[Term]
id: CHEBI:45366
name: 6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl\}thymine
def: "A pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group." []
synonym: "6-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:]
synonym: "C12H16N4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBBKHMIEEMSXSM-JVXZTZIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:15734

[Term]
id: CHEBI:43299
name: 6-(3-hydroxypropyl)thymine
def: "A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group." []
synonym: "6-HYDROXYPROPYLTHYMINE" RELATED [PDBeChem:]
synonym: "6-(3-hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCCO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIEJBPVNLZZLGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:15734

[Term]
id: CHEBI:43060
name: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine
def: "A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively." []
synonym: "HEPT" RELATED [ChEBI:]
synonym: "1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE" RELATED [PDBeChem:]
synonym: "1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(2-hydroxyethoxy)methyl]-6-phenylthiothymine" RELATED [ChEBI:]
synonym: "6-Hept" RELATED [ChemIDplus:]
synonym: "HMPTT" RELATED [ChemIDplus:]
synonym: "1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine" RELATED [ChEBI:]
synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDMHBHNRWDNNCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:35683
is_a: CHEBI:15734

[Term]
id: CHEBI:62891
name: crotyl alcohol
def: "A primary alcohol in which the hydroxy function is bonded to a CH3CH=CHCH2- (crotyl) group." []
synonym: "but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Butenyl alcohol" RELATED [ChemIDplus:]
synonym: "2-Butenol" RELATED [ChemIDplus:]
synonym: "Propenylcarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "Crotonyl alcohol" RELATED [ChemIDplus:]
synonym: "3-Methylallyl alcohol" RELATED [ChemIDplus:]
synonym: "2-Butene-1-ol" RELATED [ChemIDplus:]
synonym: "C4H8O" RELATED FORMULA [ChEBI:]
synonym: "CC=CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCASXYBKJHWFMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:62898
name: isopentenyl alcohol
def: "A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms." []
synonym: "Methallylcarbinol" RELATED [ChemIDplus:]
synonym: "2-Methyl-1-buten-4-ol" RELATED [ChemIDplus:]
synonym: "Isoprenol" RELATED [ChemIDplus:]
synonym: "3-methyl-3-butenol" RELATED [ChEBI:]
synonym: "Isobutenylcarbinol" RELATED [ChemIDplus:]
synonym: "3-methylbut-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Isopentenyl alcohol" RELATED [ChemIDplus:]
synonym: "Isopropenylethyl alcohol" RELATED [ChemIDplus:]
synonym: "Delta(3)-isopentenyl alcohol" RELATED [ChEBI:]
synonym: "2-methyl-4-hydroxybut-1-ene" RELATED [ChEBI:]
synonym: "2-methyl-4-hydroxy-1-butene" RELATED [ChEBI:]
synonym: "3-Methyl-3-buten-1-ol" RELATED [ChemIDplus:]
synonym: "C5H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPJRRXSHAYUTGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:63243
name: pentalen-13-ol
def: "A tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group." []
synonym: "[(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUWZJPBRBCIXLA-IKVITTDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52340
is_a: CHEBI:15734

[Term]
id: CHEBI:28627
name: (3Z,6Z,9Z)-dodecatrienol
alt_id: CHEBI:457
alt_id: CHEBI:18821
def: "A primary alcohol that has formula C12H20O." []
synonym: "(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C12H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFAUAWIRDOCHFP-PDBXOOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:16011
name: 2-ethylhexan-1-ol
alt_id: CHEBI:1093
alt_id: CHEBI:11574
alt_id: CHEBI:19574
def: "A primary alcohol that has formula C8H18O." []
synonym: "2-ethylhexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Ethylhexan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "2-Ethyl-1-hexanol" RELATED [KEGG COMPOUND:]
synonym: "2-ethyl-1-hexanol" RELATED [ChEBI:]
synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIWUKEYIRIRTPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:28857
name: (Z)-hex-3-en-1-ol
alt_id: CHEBI:6398
alt_id: CHEBI:20029
def: "A primary alcohol that has formula C6H12O." []
synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blatteralkohol" RELATED [ChemIDplus:]
synonym: "(Z)-hex-3-en-1-ol" EXACT [UniProt:]
synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG COMPOUND:]
synonym: "Leaf alcohol" RELATED [KEGG COMPOUND:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:33857
name: aromatic primary alcohol
alt_id: CHEBI:2838
alt_id: CHEBI:22628
alt_id: CHEBI:13823
is_a: CHEBI:15734

[Term]
id: CHEBI:53663
name: guaiacylglycerol
def: "A compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group." []
synonym: "1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:]
synonym: "3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:]
synonym: "alpha-Guaiacylglycerol" RELATED [ChemIDplus:]
synonym: "4-(1,2,3-trihydroxypropyl)-2-methoxyphenol" RELATED [ChEBI:]
synonym: "1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:]
synonym: "C10H14O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSKFUSLVUZISST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33857

[Term]
id: CHEBI:36664
name: stilben-4-ol
def: "An aromatic primary alcohol haveing the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified." []
synonym: "4-(2-phenylvinyl)phenol" RELATED [IUPAC:]
synonym: "4-(2-phenylethenyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "stilben-4-ol" EXACT [ChemIDplus:]
synonym: "4-hydroxystilbene" RELATED [ChemIDplus:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:33857

[Term]
id: CHEBI:35101
name: trans-stilben-4-ol
def: "A stilben-4-ol that has formula C14H12O." []
synonym: "(E)-4-hydroxystilbene" RELATED [ChEBI:]
synonym: "(E)-4-Stilbenol" RELATED [KEGG COMPOUND:]
synonym: "4-[(E)-2-phenylvinyl]phenol" RELATED [IUPAC:]
synonym: "trans-4-Hydroxystilbene" RELATED [KEGG COMPOUND:]
synonym: "p-styrylphenol" RELATED [ChemIDplus:]
synonym: "4-[(E)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36664
relationship: has_parent_hydride CHEBI:36007

[Term]
id: CHEBI:36666
name: cis-stilben-4-ol
def: "A stilben-4-ol that has formula C14H12O." []
synonym: "4-[(Z)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(Z)-2-phenylvinyl]phenol" RELATED [IUPAC:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-SREVYHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36664
relationship: has_parent_hydride CHEBI:36008

[Term]
id: CHEBI:22967
name: butyn-1-ols
is_a: CHEBI:15734

[Term]
id: CHEBI:27444
name: but-3-yn-1-ol
alt_id: CHEBI:1460
alt_id: CHEBI:19969
def: "But-1-yne with one of the methyl hydrogens substituted by hydroxy." []
synonym: "1-butyn-4-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3-butynol" RELATED [NIST Chemistry WebBook:]
synonym: "3-butynyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "4-hydroxy-but-1-yne" RELATED [ChEBI:]
synonym: "homopropargyl alcohol" RELATED [ChEBI:]
synonym: "but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-1-butyne" RELATED [NIST Chemistry WebBook:]
synonym: "3-Butyn-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C4H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTJZCIYGRUNXTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22967

[Term]
id: CHEBI:23470
name: cyclohexadienol
is_a: CHEBI:15734

[Term]
id: CHEBI:28989
name: 2,4,5-trichlorocyclohexa-2,5-dien-1-ol
alt_id: CHEBI:895
alt_id: CHEBI:19329
def: "A cyclohexadienol that has formula C6H5Cl3O." []
synonym: "2,4,5-trichlorocyclohexa-2,5-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene" RELATED [KEGG COMPOUND:]
synonym: "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C6H5Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRQUJBMPSDPYMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:23470

[Term]
id: CHEBI:23866
name: dodecanol
is_a: CHEBI:15734

[Term]
id: CHEBI:19040
name: 1-dodecanol
is_a: CHEBI:23866

[Term]
id: CHEBI:23982
name: ethanols
is_a: CHEBI:15734

[Term]
id: CHEBI:23141
name: chloroethanol
is_a: CHEBI:23982
is_a: CHEBI:36683

[Term]
id: CHEBI:28200
name: 2-chloroethanol
alt_id: CHEBI:19507
alt_id: CHEBI:1044
def: "A chloroethanol that has formula C2H5ClO." []
synonym: "beta-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-chloroethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Ethylene chlorohydrin" RELATED [KEGG COMPOUND:]
synonym: "2-Chloroethanol" EXACT [KEGG COMPOUND:]
synonym: "Glycol chlorohydrin" RELATED [KEGG COMPOUND:]
synonym: "C2H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23141

[Term]
id: CHEBI:28094
name: 2,2,2-trichloroethanol
alt_id: CHEBI:27098
alt_id: CHEBI:9685
def: "A chloroethanol that has formula C2H3Cl3O." []
synonym: "2,2,2-trichloro-1-ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,2-Trichloroethanol" EXACT [KEGG COMPOUND:]
synonym: "Trichloroethanol" RELATED [KEGG COMPOUND:]
synonym: "C2H3Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23141

[Term]
id: CHEBI:27640
name: hentriacontan-1-ol
alt_id: CHEBI:5657
alt_id: CHEBI:24494
def: "A primary alcohol that has formula C31H64O." []
synonym: "Myrizylalkohol" RELATED [ChEBI:]
synonym: "hentriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melissylalkohol" RELATED [ChEBI:]
synonym: "Myricylalkohol" RELATED [ChEBI:]
synonym: "n-hentriacontanol" RELATED [ChemIDplus:]
synonym: "Hentriacontan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hentriacontanol" RELATED [KEGG COMPOUND:]
synonym: "C31H64O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROOBHHSRWJOKSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5659
is_a: CHEBI:15734

[Term]
id: CHEBI:24546
name: hexadecen-1-ols
is_a: CHEBI:15734

[Term]
id: CHEBI:17327
name: phytol
alt_id: CHEBI:8193
alt_id: CHEBI:26121
alt_id: CHEBI:14836
def: "A hexadecen-1-ols that has formula C20H40O." []
synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Phytol" RELATED [ChemIDplus:]
synonym: "Phytol" EXACT [KEGG COMPOUND:]
synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [ChEBI:]
synonym: "C20H40O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24546

[Term]
id: CHEBI:25639
name: octadienol
is_a: CHEBI:15734

[Term]
id: CHEBI:17580
name: linalool
alt_id: CHEBI:1417
alt_id: CHEBI:11712
alt_id: CHEBI:19917
def: "An octadienol that has formula C10H18O." []
synonym: "linalyl alcohol" RELATED [ChemIDplus:]
synonym: "3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dimethylocta-2,7-dien-6-ol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-linalool" RELATED [NIST Chemistry WebBook:]
synonym: "3,7-Dimethylocta-1,6-dien-3-ol" RELATED [KEGG COMPOUND:]
synonym: "Linalool" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCCC(C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25639
is_a: CHEBI:25409

[Term]
id: CHEBI:98
name: (S)-linalool
def: "A linalool that has formula C10H18O." []
synonym: "(S)-Linalol" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-Linalool" RELATED [KEGG COMPOUND:]
synonym: "(3S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:]
synonym: "(S)-(+)-Linalool" RELATED [KEGG COMPOUND:]
synonym: "(S)-linalool" EXACT [UniProt:]
synonym: "(3S)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC[C@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17580

[Term]
id: CHEBI:28
name: (R)-linalool
def: "A linalool that has formula C10H18O." []
synonym: "(R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:]
synonym: "(-)-Linalool" RELATED [KEGG COMPOUND:]
synonym: "(3R)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-Linalool" RELATED [KEGG COMPOUND:]
synonym: "(-)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:]
synonym: "(3R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17580

[Term]
id: CHEBI:26279
name: propan-1-ols
is_a: CHEBI:15734

[Term]
id: CHEBI:16825
name: (R)-2-methylimino-1-phenylpropan-1-ol
alt_id: CHEBI:314
alt_id: CHEBI:18655
alt_id: CHEBI:12407
def: "A propan-1-ols that has formula C10H13NO." []
synonym: "(1R)-2-(methylimino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Methylimino-1-phenylpropan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN=C(C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJOBFSVTSCWIDG-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26279

[Term]
id: CHEBI:33613
name: 2,2-bis(4-hydroxyphenyl)propan-1-ol
alt_id: CHEBI:31066
alt_id: CHEBI:19286
def: "A bisphenol that has formula C15H16O3." []
synonym: "2,2-bis(4-hydroxyphenyl)-1-propanol" RELATED [UniProt:]
synonym: "2,2-Bis(4-hydroxyphenyl)-1-propanol" RELATED [KEGG COMPOUND:]
synonym: "4,4'-(1-hydroxypropane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHOUSCIEKLBSGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22901
is_a: CHEBI:26279

[Term]
id: CHEBI:19310
name: 2,3-dibromo-1-propanol
is_a: CHEBI:26279

[Term]
id: CHEBI:19678
name: 2-methyl-2-hydroxy-1-propanol
is_a: CHEBI:26279

[Term]
id: CHEBI:28831
name: propan-1-ol
alt_id: CHEBI:44960
alt_id: CHEBI:26278
alt_id: CHEBI:8472
def: "The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group." []
synonym: "ethyl carbinol" RELATED [ChemIDplus:]
synonym: "n-propan-1-ol" RELATED [ChemIDplus:]
synonym: "n-Propylalkohol" RELATED [ChEBI:]
synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "propanol-1" RELATED [ChemIDplus:]
synonym: "N-PROPANOL" RELATED [PDBeChem:]
synonym: "Propan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Ethylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "Osmosol extra" RELATED [KEGG COMPOUND:]
synonym: "Propane-1-ol" RELATED [KEGG COMPOUND:]
synonym: "1-Propanol" RELATED [KEGG COMPOUND:]
synonym: "Propyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-Hydroxypropane" RELATED [KEGG COMPOUND:]
synonym: "n-Propyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Optal" RELATED [KEGG COMPOUND:]
synonym: "Propanol" RELATED [KEGG COMPOUND:]
synonym: "n-Propanol" RELATED [KEGG COMPOUND:]
synonym: "UN 1274" RELATED [KEGG COMPOUND:]
synonym: "C3H8O" RELATED FORMULA [ChEBI:]
synonym: "CCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26279

[Term]
id: CHEBI:46881
name: propoxy group
synonym: "propoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-CH2-O-" RELATED [IUPAC:]
synonym: "propyloxy" RELATED [ChEBI:]
synonym: "C3H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22338

[Term]
id: CHEBI:49019
name: 3-methylthiopropanol
def: "An alkyl sulfide that has formula C4H10OS." []
synonym: "Methionol" RELATED [ChemIDplus:]
synonym: "3-Hydroxypropyl methyl sulfide" RELATED [ChemIDplus:]
synonym: "gamma-Methylmercaptopropyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "3-(Methylthio)propyl alcohol" RELATED [ChemIDplus:]
synonym: "3-Methylmercapto-1-propanol" RELATED [ChemIDplus:]
synonym: "3-(methylsulfanyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZUGFKJYCPYHHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327

[Term]
id: CHEBI:49042
name: 3-nitropropan-1-ol
def: "The nitro compound formed from propan-1-ol by nitration at C-3." []
synonym: "3-nitropropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitro-1-propanol" RELATED [ChemIDplus:]
synonym: "3-nitropropanol" RELATED [ChemIDplus:]
synonym: "C3H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OCCC[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YISPKQZWSIMXMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35715

[Term]
id: CHEBI:39350
name: 2-(4-ethoxyphenyl)-2-methylpropan-1-ol
def: "A propan-1-ols that has formula C12H18O2." []
synonym: "4-ethoxy-beta,beta-dimethylbenzeneethanol" RELATED [ChemIDplus:]
synonym: "2-(4-ethoxyphenyl)-2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCOc1ccc(cc1)C(C)(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZEZBKUHAGFQME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26279
is_a: CHEBI:35618

[Term]
id: CHEBI:39348
name: etofenprox
def: "An aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol." []
synonym: "Ethofenprox" RELATED [ChemIDplus:]
synonym: "Ethophenprox" RELATED [ChemIDplus:]
synonym: "etofenprox" RELATED INN [KEGG DRUG:]
synonym: "1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H28O3" RELATED FORMULA [ChEBI:]
synonym: "CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YREQHYQNNWYQCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:48528
name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
synonym: "OCCCc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWXKQVIMGVVIBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:26279

[Term]
id: CHEBI:26300
name: propenol
is_a: CHEBI:15734

[Term]
id: CHEBI:23120
name: 3-chloroprop-2-en-1-ol
def: "A propenol that has formula C3H5ClO." []
synonym: "3-chloroallyl alcohol" RELATED [ChemIDplus:]
synonym: "3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloro-2-propen-1-ol" RELATED [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "OCC=CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26300
is_a: CHEBI:36683

[Term]
id: CHEBI:28967
name: cis-3-chloroprop-2-en-1-ol
alt_id: CHEBI:10473
alt_id: CHEBI:23289
def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." []
synonym: "(2Z)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3-chloroallyl alcohol" RELATED [ChemIDplus:]
synonym: "cis-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC\\C=C/Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23120

[Term]
id: CHEBI:28960
name: trans-3-chloroprop-2-en-1-ol
alt_id: CHEBI:27052
alt_id: CHEBI:10710
def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." []
synonym: "trans-3-chloroallyl alcohol" RELATED [ChemIDplus:]
synonym: "(2E)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-chloroallyl alcohol" RELATED [UM-BBD:]
synonym: "(E)-3-chloro-2-propen-1-ol" RELATED [ChemIDplus:]
synonym: "trans-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC\\C=C\\Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23120

[Term]
id: CHEBI:16605
name: allyl alcohol
alt_id: CHEBI:19765
alt_id: CHEBI:13763
alt_id: CHEBI:2604
def: "A propenol in which the C=C bond connects C-2 and C-3." []
synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propenol" RELATED [ChemIDplus:]
synonym: "2-Propenyl alcohol" RELATED [ChemIDplus:]
synonym: "Vinylcarbinol" RELATED [ChemIDplus:]
synonym: "3-Hydroxypropene" RELATED [ChemIDplus:]
synonym: "Vinyl carbinol" RELATED [ChemIDplus:]
synonym: "2-Propen-1-ol" RELATED [KEGG COMPOUND:]
synonym: "Allyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26300

[Term]
id: CHEBI:49514
name: 2-bromoprop-2-en-1-ol
alt_id: CHEBI:49513
alt_id: CHEBI:30967
def: "A propenol that has formula C3H5BrO." []
synonym: "2-BROMO-2-PROPENE-1-OL" RELATED [PDBeChem:]
synonym: "2-bromoprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "OCC(Br)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFFZNIQPLKQSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:26300

[Term]
id: CHEBI:26313
name: propynol
is_a: CHEBI:15734

[Term]
id: CHEBI:28905
name: prop-2-yn-1-ol
alt_id: CHEBI:1272
alt_id: CHEBI:26277
def: "A propynol that has formula C3H4O." []
synonym: "Methanol, ethynyl-" RELATED [ChemIDplus:]
synonym: "Acetylene carbinol" RELATED [ChemIDplus:]
synonym: "Acetylenylcarbinol" RELATED [ChemIDplus:]
synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propynyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "1-Propyn-3-ol" RELATED [KEGG COMPOUND:]
synonym: "2-Propynol" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-1-propyne" RELATED [KEGG COMPOUND:]
synonym: "Prop-2-yne-1-ol" RELATED [KEGG COMPOUND:]
synonym: "Prop-2-yn-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-propyne" RELATED [KEGG COMPOUND:]
synonym: "3-Propynol" RELATED [KEGG COMPOUND:]
synonym: "NA 1986" RELATED [KEGG COMPOUND:]
synonym: "Ethynylcarbinol" RELATED [KEGG COMPOUND:]
synonym: "Propargyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "2-Propyn-1-ol" RELATED [KEGG COMPOUND:]
synonym: "Propynyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "Prop-2-in-1-ol" RELATED [KEGG COMPOUND:]
synonym: "1-Propyn-3-yl alcohol" RELATED [KEGG COMPOUND:]
synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVDSBUOJIPERQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26313

[Term]
id: CHEBI:26874
name: terpenol
is_a: CHEBI:15734

[Term]
id: CHEBI:25411
name: monoterpenols
is_a: CHEBI:26874

[Term]
id: CHEBI:26876
name: terpineol
is_a: CHEBI:25411

[Term]
id: CHEBI:22469
name: alpha-terpineol
def: "A terpineol that has formula C10H18O." []
synonym: "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-terpineol" EXACT [NIST Chemistry WebBook:]
synonym: "1-menthene-8-ol" RELATED [ChemIDplus:]
synonym: "2-(4-methyl-3-cyclohexenyl)-2-propanol" RELATED [UM-BBD:]
synonym: "p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-alpha-terpineol" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-isopropyl-1-cyclohexene-8-ol" RELATED [ChemIDplus:]
synonym: "1-methyl-4-isopropyl-1-cyclohexen-8-ol" RELATED [UM-BBD:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(CC1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26876

[Term]
id: CHEBI:300
name: (R)-(+)-alpha-terpineol
def: "An alpha-terpineol that has formula C10H18O." []
synonym: "2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-p-menth-1-en-8-ol" RELATED [ChEBI:]
synonym: "(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol" RELATED [ChemIDplus:]
synonym: "(R)-(+)-alpha-Terpineol" EXACT [KEGG COMPOUND:]
synonym: "(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:]
synonym: "(4R)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22469

[Term]
id: CHEBI:128
name: (S)-(-)-alpha-terpineol
synonym: "(S)-(-)-p-menth-1-en-8-ol" RELATED [ChemIDplus:]
synonym: "(-)-alpha-Terpineol" RELATED [KEGG COMPOUND:]
synonym: "(-)-alpha-terpineol" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(L)-alpha-Terpineol" RELATED [KEGG COMPOUND:]
synonym: "(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22469

[Term]
id: CHEBI:33911
name: penten-1-ols
is_a: CHEBI:15734

[Term]
id: CHEBI:10441
name: beta-santalol
def: "A norbornane monoterpenoid that has formula C15H24O." []
synonym: "beta-Santalol" EXACT [KEGG COMPOUND:]
synonym: "(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Santalenol" RELATED [ChemIDplus:]
synonym: "(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol" RELATED [ChemIDplus:]
synonym: "2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol" RELATED [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJYKYCDSGQGTRJ-GQYWAMEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25590
is_a: CHEBI:33911

[Term]
id: CHEBI:10330
name: alpha-santalol
def: "A penten-1-ols that has formula C15H24O." []
synonym: "[R(Z)]-5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-2-penten-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "d-alpha-Santalol" RELATED [ChemIDplus:]
synonym: "alpha-Santalol" EXACT [KEGG COMPOUND:]
synonym: "(2Z)-5-[(2R,3R,4S)-2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl]-2-methylpent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-alpha-Santalol" RELATED [ChemIDplus:]
synonym: "Sandal" RELATED [ChemIDplus:]
synonym: "Santalol A" RELATED [ChemIDplus:]
synonym: "(+)-alpha-Santalol" RELATED [NIST Chemistry WebBook:]
synonym: "cis-alpha-Santalol" RELATED [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12?,13?,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDEQKAVEYSOLJX-BKKZDLJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912
is_a: CHEBI:33911

[Term]
id: CHEBI:35681
name: secondary alcohol
alt_id: CHEBI:8741
alt_id: CHEBI:58662
alt_id: CHEBI:13686
alt_id: CHEBI:9077
alt_id: CHEBI:13425
alt_id: CHEBI:26617
def: "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it." []
synonym: "secondary alcohols" RELATED [ChEBI:]
synonym: "R-CHOH-R'" RELATED [KEGG COMPOUND:]
synonym: "secondary alcohol" EXACT [UniProt:]
synonym: "Secondary alcohol" EXACT [KEGG COMPOUND:]
synonym: "CH2OR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(O)(C[*])C[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:35687
name: butan-2-ol
def: "A secondary alcohol that has formula C4H10O." []
synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-hydroxybutane" RELATED [ChemIDplus:]
synonym: "2-butyl alcohol" RELATED [ChemIDplus:]
synonym: "s-butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "s-Butylalkohol" RELATED [ChEBI:]
synonym: "sec-butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "sec-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "butanol-2" RELATED [NIST Chemistry WebBook:]
synonym: "methylethylcarbinol" RELATED [ChemIDplus:]
synonym: "1-methylpropyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-1-propanol" RELATED [ChemIDplus:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681

[Term]
id: CHEBI:45475
name: (2S)-butan-2-ol
alt_id: CHEBI:35685
alt_id: CHEBI:45472
def: "A butan-2-ol that has formula C4H10O." []
synonym: "(S)-2-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(+)-2-butanol" RELATED [ChEBI:]
synonym: "(2S)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-butan-2-ol" RELATED [ChemIDplus:]
synonym: "2-BUTANOL" RELATED [PDBeChem:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35687

[Term]
id: CHEBI:35686
name: (2R)-butan-2-ol
def: "A butan-2-ol that has formula C4H10O." []
synonym: "(-)-2-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(2R)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(-)-2-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(-)-sec-butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35687

[Term]
id: CHEBI:38000
name: uniconazole
def: "A triazole that has formula C15H18ClN3O." []
synonym: "(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol" RELATED [ChemIDplus:]
synonym: "(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uniconazole" EXACT [ChemIDplus:]
synonym: "Uniconazole-P" RELATED [ChemIDplus:]
synonym: "C15H18ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C(O)C(\\n1cncn1)=C/c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNWVFADWVLCOPU-MDWZMJQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:35681
is_a: CHEBI:36683

[Term]
id: CHEBI:31035
name: 1,2-bis(4-hydroxyphenyl)propan-2-ol
def: "A secondary alcohol that has formula C15H16O3." []
synonym: "1,2-Bis(4-hydroxyphenyl)-2-propanol" RELATED [KEGG COMPOUND:]
synonym: "4,4'-(2-hydroxypropane-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODPHPWGPPAECAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:35681

[Term]
id: CHEBI:3437
name: carteolol
def: "A quinolone that has formula C16H24N2O3." []
synonym: "carteololum" RELATED INN [WHO MedNet:]
synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "carteolol" RELATED INN [WHO MedNet:]
synonym: "carteolol" RELATED INN [ChemIDplus:]
synonym: "carteolol" RELATED INN [WHO MedNet:]
synonym: "Carteolol" EXACT [KEGG COMPOUND:]
synonym: "C16H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "C16H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:35681
relationship: is_conjugate_base_of CHEBI:61202

[Term]
id: CHEBI:61307
name: solavetivol
def: "A spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer)." []
synonym: "solavetivol" EXACT [UniProt:]
synonym: "(2R,5S,8S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "premnaspirodien-2alpha-ol" RELATED [ChEBI:]
synonym: "(2S,4R,5S,7R)-spirovetiva-1(10),11(12)-dien-2-ol" RELATED [ChEBI:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRPWLSKPROEDAH-KBUPBQIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:35681
is_a: CHEBI:33599

[Term]
id: CHEBI:62262
name: isomultiflorenol
def: "A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13." []
synonym: "(3S,4aR,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,13alpha,14beta)-13-methyl-26-norolean-8-en-3-ol" RELATED [ChemIDplus:]
synonym: "isomultiflorenol" EXACT [UniProt:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCSMMGJCXCBSKD-XCHVDQMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681

[Term]
id: CHEBI:9402
name: taraxerol
def: "A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15." []
synonym: "alnulin" RELATED [ChEBI:]
synonym: "D-friedoolean-14-en-3beta-ol" RELATED [ChemIDplus:]
synonym: "(3beta)-D-friedoolean-14-en-3-ol" RELATED [ChEBI:]
synonym: "skimmiol" RELATED [ChEBI:]
synonym: "taraxerol" EXACT [UniProt:]
synonym: "(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tiliadin" RELATED [ChEBI:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGGUGZHBAOMSFJ-GADYQYKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681

[Term]
id: CHEBI:62416
name: dammarenediol-II
def: "A tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions." []
synonym: "dammar-24-ene-20(SS),3beta-diol" RELATED [ChEBI:]
synonym: "dammarenediol II" RELATED [ChemIDplus:]
synonym: "dammar-24-ene-3beta,20-diol" RELATED [ChemIDplus:]
synonym: "dammarenediol" RELATED [ChemIDplus:]
synonym: "(20S)-dammar-24-ene-3beta,20-diol" RELATED [ChEBI:]
synonym: "3beta-glucodammar-24-ene-3,20-diol" RELATED [ChemIDplus:]
synonym: "8-methyl-18-nor-lanost-24-en-3beta,20-diol" RELATED [ChEBI:]
synonym: "(3beta)-dammar-24-ene-3,20-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(20S)-dammarenediol" RELATED [ChEBI:]
synonym: "8-methyl-18-nor-lanost-24-ene-3beta,20-diol" RELATED [ChEBI:]
synonym: "C30H52O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLHQJXWYMZLQJY-TXNIMPHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26893
relationship: has_parent_hydride CHEBI:36488
is_a: CHEBI:35681
is_a: CHEBI:26878

[Term]
id: CHEBI:62417
name: arabidiol
def: "A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the     3R,3aR,5aR,7S,9aR,9bR-isomer)." []
synonym: "(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13R)-malabarica-17,21-diene-3beta,14-diol" RELATED [IUBMB:]
synonym: "C30H52O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCSCTOANDBOIGV-ZFAZNOKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:26878
is_a: CHEBI:52340

[Term]
id: CHEBI:62452
name: camelliol C
def: "A triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua)." []
synonym: "(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "achilleol C" RELATED [ChEBI:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIDHBCQEXDUWEB-HJSIMFEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36615
is_a: CHEBI:33661
is_a: CHEBI:35681

[Term]
id: CHEBI:62455
name: germanicol
def: "A pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19." []
synonym: "5alpha-olean-18-en-3beta-ol" RELATED [ChEBI:]
synonym: "olean-18-en-3beta-ol" RELATED [ChEBI:]
synonym: "(3beta)-olean-18-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C=C21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMUXVPRGNJLGRT-PNTWTTAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:10352
name: beta-amyrin
def: "A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13." []
synonym: "olean-12-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-amyrin" EXACT [UniProt:]
synonym: "beta-Amyrenol" RELATED [KEGG COMPOUND:]
synonym: "(3beta)-olean-12-en-3-ol" RELATED [IUPAC:]
synonym: "3beta-hydroxyolean-12-ene" RELATED [ChEBI:]
synonym: "beta-Amyrin" EXACT [KEGG COMPOUND:]
synonym: "amyrin" RELATED [ChemIDplus:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFSHUTJDVKUMTJ-QHPUVITPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:35681

[Term]
id: CHEBI:62459
name: 24-hydroxy-beta-amyrin
def: "A pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13." []
synonym: "olean-12-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,24-dihydroxyolean-12-ene" RELATED [ChEBI:]
synonym: "(3beta)-olean-12-ene-3,24-diol" RELATED [IUPAC:]
synonym: "C30H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTWLPZMPTFQYQI-FLZFTVBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:63177
name: 11alpha-hydroxy-beta-amyrin
def: "The pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin." []
synonym: "olean-12-ene-3beta,11alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBUHIKQRNDOKCZ-JABDUKPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681

[Term]
id: CHEBI:62458
name: sophoradiol
def: "A pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13." []
synonym: "(3beta,22beta)-olean-12-ene-3,22-diol" RELATED [IUPAC:]
synonym: "olean-12-ene-3beta,22beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sophoradiol" EXACT [UniProt:]
synonym: "C30H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEGUWBQDYDXBNS-FVFJQADASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:10213
name: alpha-amyrin
def: "A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group." []
synonym: "viminalol" RELATED [ChemIDplus:]
synonym: "alpha-amyrin" EXACT [UniProt:]
synonym: "alpha-Amyrin" EXACT [KEGG COMPOUND:]
synonym: "alpha-amyrine" RELATED [ChemIDplus:]
synonym: "urs-12-ene-3beta-ol" RELATED [ChEBI:]
synonym: "4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol" RELATED [ChEBI:]
synonym: "alpha-amyrenol" RELATED [ChemIDplus:]
synonym: "5alpha-urs-12-en-3beta-ol" RELATED [ChEBI:]
synonym: "(3beta)-urs-12-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSLPMRQHCOLESF-SFMCKYFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:35681
relationship: has_parent_hydride CHEBI:35711

[Term]
id: CHEBI:18917
name: 1,3-dichloro-2-propanol
alt_id: CHEBI:34059
def: "A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose." []
synonym: "1,3-dichloro-2-hydroxypropane" RELATED [ChemIDplus:]
synonym: "alpha,gamma-dichlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "HOCH(CH2Cl)2" RELATED [ChEBI:]
synonym: "alpha-dichlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dichloroisopropyl alcohol" RELATED [ChemIDplus:]
synonym: "1,3-dichloroisopropanol" RELATED [ChemIDplus:]
synonym: "2-chloro-1-(chloromethyl)ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "sym-glycerol dichlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dichloro-1,3-dideoxyglycerol" RELATED [ChEBI:]
synonym: "glycerol 1,3-dichlorohydrin" RELATED [ChemIDplus:]
synonym: "1,3-dichloropropan-2-ol" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dichlorohydrin" RELATED [ChemIDplus:]
synonym: "1,3-dichloropropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sym-dichloroisopropyl alcohol" RELATED [ChemIDplus:]
synonym: "1,3-DCP" RELATED [ChEBI:]
synonym: "C3H6Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCl)CCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEWLEGDTCGBNGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681
is_a: CHEBI:36683

[Term]
id: CHEBI:63104
name: 1,1,1,3,3,3-hexafluoropropan-2-ol
def: "An organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine." []
synonym: "Hexafluoro-2-propanol" RELATED [ChemIDplus:]
synonym: "1,1,1,3,3,3-Hexafluoroisopropanol" RELATED [ChemIDplus:]
synonym: "hexafluoroisopropanol" RELATED [SUBMITTER:]
synonym: "2,2,2-Trifluoro-1-(trifluoromethyl)ethanol" RELATED [ChemIDplus:]
synonym: "hexafluoroisopropyl alcohol" RELATED [SUBMITTER:]
synonym: "2H-Hexafluoroisopropanol" RELATED [ChemIDplus:]
synonym: "1,1,1,3,3,3-Hexafluoroisopropyl alcohol" RELATED [ChemIDplus:]
synonym: "Bis(trifluoromethyl)methanol" RELATED [ChemIDplus:]
synonym: "1,1,1,3,3,3-hexafluoropropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1,3,3,3-Hexafluoro-2-propanol" RELATED [ChemIDplus:]
synonym: "1,1,1,3,3,3-Hexafluoro-2-hydroxypropane" RELATED [NIST Chemistry WebBook:]
synonym: "HFIP" RELATED [SUBMITTER:]
synonym: "C3H2F6O" RELATED FORMULA [ChEBI:]
synonym: "OC(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYEAHWXPCBROCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:35681

[Term]
id: CHEBI:18869
name: 1,2-bis(4-hydroxyphenyl)-2-propanol
is_a: CHEBI:35681

[Term]
id: CHEBI:17824
name: propan-2-ol
alt_id: CHEBI:8467
alt_id: CHEBI:43588
alt_id: CHEBI:26280
alt_id: CHEBI:14897
def: "A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group." []
synonym: "2-hydroxypropane" RELATED [ChemIDplus:]
synonym: "Isopropylalkohol" RELATED [ChEBI:]
synonym: "sec-propanol" RELATED [NIST Chemistry WebBook:]
synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPA" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylethanol" RELATED [ChemIDplus:]
synonym: "1-methylethyl alcohol" RELATED [ChemIDplus:]
synonym: "i-Propylalkohol" RELATED [NIST Chemistry WebBook:]
synonym: "i-propanol" RELATED [NIST Chemistry WebBook:]
synonym: "isopropyl alcohol" RELATED [ChemIDplus:]
synonym: "2-Propanol" RELATED [KEGG COMPOUND:]
synonym: "Isopropanol" RELATED [KEGG COMPOUND:]
synonym: "Propan-2-ol" EXACT [KEGG COMPOUND:]
synonym: "ISOPROPYL ALCOHOL" RELATED [PDBeChem:]
synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681

[Term]
id: CHEBI:41617
name: (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol
def: "A morpholine that has formula C15H23NO3." []
synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" RELATED [PDBeChem:]
synonym: "C15H23NO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVMGGHDPXHODHE-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:15833
name: sulcatol
alt_id: CHEBI:26817
alt_id: CHEBI:9323
alt_id: CHEBI:15133
def: "A secondary alcohol that has formula C8H16O." []
synonym: "6-methylhept-5-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methyl-5-hepten-2-ol" RELATED [ChEBI:]
synonym: "6-methylhept-5-en-2-ol" RELATED [ChEBI:]
synonym: "6-Methyl-5-hepten-2-ol" RELATED [KEGG COMPOUND:]
synonym: "6-Methylhept-5-en-2-ol" RELATED [KEGG COMPOUND:]
synonym: "Sulcatol" EXACT [KEGG COMPOUND:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHEFFKYYKJVVOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35681

[Term]
id: CHEBI:26878
name: tertiary alcohol
def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." []
synonym: "tertiary alcohols" RELATED [ChEBI:]
synonym: "tertiary alcohol" EXACT [ChEBI:]
synonym: "OC(C[*])(C[*])C[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:45895
name: tert-butanol
alt_id: CHEBI:45893
alt_id: CHEBI:26877
def: "A tertiary alcohol that has formula C4H10O." []
synonym: "TERTIARY-BUTYL ALCOHOL" RELATED [PDBeChem:]
synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tert-butyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "t-butyl alchohol" RELATED [NIST Chemistry WebBook:]
synonym: "t-Butylalkohol" RELATED [ChEBI:]
synonym: "t-butanol" RELATED [NIST Chemistry WebBook:]
synonym: "(CH3)3C-OH" RELATED [IUPAC:]
synonym: "tert-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylcarbinol" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylmethanol" RELATED [NIST Chemistry WebBook:]
synonym: "1,1-dimethylethanol" RELATED [NIST Chemistry WebBook:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30363
is_a: CHEBI:26878

[Term]
id: CHEBI:46081
name: fluconazole
alt_id: CHEBI:46079
alt_id: CHEBI:5099
def: "A triazole that has formula C13H12F2N6O." []
synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" RELATED [PDBeChem:]
synonym: "Elazor" RELATED [ChemIDplus:]
synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "Biozolene" RELATED [ChemIDplus:]
synonym: "Diflucan" RELATED [ChemIDplus:]
synonym: "Triflucan" RELATED [ChemIDplus:]
synonym: "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluconazole" EXACT [KEGG DRUG:]
synonym: "C13H12F2N6O" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:26878
relationship: has_parent_hydride CHEBI:35550
is_a: CHEBI:37143

[Term]
id: CHEBI:8448
name: procyclidine
def: "A pyrrolidine that has formula C19H29NO." []
synonym: "Tricyclamol" RELATED [ChemIDplus:]
synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol" RELATED [ChemIDplus:]
synonym: "Procyclidine" EXACT [KEGG COMPOUND:]
synonym: "procyclidine" RELATED INN [ChemIDplus:]
synonym: "procyclidinum" RELATED INN [WHO MedNet:]
synonym: "procyclidine" RELATED INN [WHO MedNet:]
synonym: "prociclidina" RELATED INN [WHO MedNet:]
synonym: "C19H29NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYDUSKDSKCASEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:38260

[Term]
id: CHEBI:4638
name: diphenidol
def: "A tertiary alcohol that has formula C21H27NO." []
synonym: "Diphenyl(3-(1-piperidyl)propyl)carbinol" RELATED [ChemIDplus:]
synonym: "Diphenidol" EXACT [KEGG COMPOUND:]
synonym: "difenidol" RELATED INN [ChemIDplus:]
synonym: "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "difenidolum" RELATED INN [WHO MedNet:]
synonym: "difenidol" RELATED INN [WHO MedNet:]
synonym: "alpha,alpha-Diphenyl-1-piperidinebutanol" RELATED [ChemIDplus:]
synonym: "difenidol" RELATED INN [WHO MedNet:]
synonym: "C21H27NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:26878

[Term]
id: CHEBI:53459
name: hydroxycitronellal
def: "The product arising from addition of water across the C=C double bond of citonellal." []
synonym: "Citronellal hydrate" RELATED [NIST Chemistry WebBook:]
synonym: "7-hydroxy-3,7-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-Dimethyl-7-hydroxyoctanal" RELATED [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC(C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPFVBOQKRVRMJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878

[Term]
id: CHEBI:59948
name: columbianetin
def: "The angular furanocoumarin analogue of the linear furanocoumarin marmesin." []
synonym: "8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-columbianetin" RELATED [ChEBI:]
synonym: "8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:]
synonym: "C14H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRAQEMCYCSSHJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:24128

[Term]
id: CHEBI:3828
name: (R)-columbianetin
def: "The (R)-(-)-enantiomer of columbianetin." []
synonym: "(-)-columbianetin" RELATED [ChEBI:]
synonym: "(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:]
synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRAQEMCYCSSHJG-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59948

[Term]
id: CHEBI:437678
name: (S)-columbianetin
def: "The (S)-(+)-enantiomer of columbianetin." []
synonym: "(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-columbianetin" RELATED [ChEBI:]
synonym: "(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one" RELATED [ChEBI:]
synonym: "C14H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRAQEMCYCSSHJG-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59948

[Term]
id: CHEBI:10217
name: cedrol
def: "A cedrane sesquiterpenoid that has formula C15H26O." []
synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol" RELATED [NIST Chemistry WebBook:]
synonym: "Cedrol" EXACT [KEGG COMPOUND:]
synonym: "(8R)-cedran-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cedrol" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-cedrol" RELATED [ChemIDplus:]
synonym: "8betaH-cedran-8-ol" RELATED [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVURIXNDRWRAFU-OGMFBOKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36745
is_a: CHEBI:26878

[Term]
id: CHEBI:52226
name: epi-cedrol
def: "The 8S-epimer of cedrol." []
synonym: "(-)-epicedrol" RELATED [ChEBI:]
synonym: "8-epicedrol" RELATED [ChEBI:]
synonym: "(3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol" RELATED [IUPAC:]
synonym: "8-epicedrol" RELATED [SUBMITTER:]
synonym: "cedran-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-epi-cedrol" RELATED [NIST Chemistry WebBook:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVURIXNDRWRAFU-MIBAYGRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36745
is_a: CHEBI:26878

[Term]
id: CHEBI:4882
name: ethchlorvynol
alt_id: CHEBI:119469
def: "Propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists." []
synonym: "3-(beta-chlorovinyl)-1-pentyn-3-ol" RELATED [ChemIDplus:]
synonym: "etclorvinol" RELATED INN [ChemIDplus:]
synonym: "1-chloro-3-ethylpent-1-en-4-yn-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl beta-chlorovinyl ethynyl carbinol" RELATED [ChemIDplus:]
synonym: "beta-chlorovinyl ethyl ethynyl carbinol" RELATED [NIST Chemistry WebBook:]
synonym: "ethchlorvynolum" RELATED INN [ChemIDplus:]
synonym: "1-chloro-3-ethyl-1-penten-4-yn-3-ol" RELATED [ChemIDplus:]
synonym: "ethchlorvynol" RELATED INN [ChemIDplus:]
synonym: "1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol" RELATED [ChEMBL:]
synonym: "C7H9ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)=CC(O)(CC)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEHYJZXQEQOSON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:36683
is_a: CHEBI:59831

[Term]
id: CHEBI:60968
name: presilphiperfolan-8beta-ol
def: "A sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group." []
synonym: "(2aS,4aS,5R,7aS,7bR)-1,1,2a,5-tetramethyldecahydro-7bH-cyclopenta[cd]inden-7b-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "presilphiperfolan-8beta-ol" EXACT [UniProt:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCRYDCBITZERMT-FUQNVFFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:26878
is_a: CHEBI:51959

[Term]
id: CHEBI:61686
name: (+)-epicubenol
def: "A carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer)." []
synonym: "(1R,4S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,3,4,5,6,8a-hexahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COGPRPSWSKLKTF-GBJTYRQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36785
is_a: CHEBI:26658
is_a: CHEBI:26878

[Term]
id: CHEBI:10417
name: beta-eudesmol
def: "A carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer)." []
synonym: "beta-selinenol" RELATED [ChemIDplus:]
synonym: "beta-Eudesmol" EXACT [KEGG COMPOUND:]
synonym: "2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4aR,8aS)-decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol" RELATED [ChEBI:]
synonym: "beta-eudesmol" EXACT [UniProt:]
synonym: "eudesm-4(14)-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOPIMTNSYWYZOC-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36785
is_a: CHEBI:26878
is_a: CHEBI:62508

[Term]
id: CHEBI:7940
name: patchouli alcohol
def: "A carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer)." []
synonym: "(-)-patchoulol" RELATED [ChEBI:]
synonym: "patchouli camphor" RELATED [ChEBI:]
synonym: "patchoulol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-patchouli alcohol" RELATED [ChEBI:]
synonym: "patchoulanol" RELATED [NIST Chemistry WebBook:]
synonym: "patchoulic alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "[1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol" RELATED [NIST Chemistry WebBook:]
synonym: "Patchouli alcohol" EXACT [KEGG COMPOUND:]
synonym: "(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol" RELATED [ChEBI:]
synonym: "patchoulol" RELATED [UniProt:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGHMUJBZYLPWFD-CUZKYEQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26878
is_a: CHEBI:26658
is_a: CHEBI:38032

[Term]
id: CHEBI:50118
name: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
def: "A pterocarpan that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group." []
synonym: "(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:]
synonym: "Glyceocarpin" RELATED [KEGG COMPOUND:]
synonym: "pterocarpan glyceocarpin" RELATED [ChEBI:]
synonym: "(+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan" RELATED [MetaCyc:]
synonym: "2-dimethylallylglycinol" RELATED [ChEBI:]
synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXXPRXOVFCNPC-VQTJNVASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:26878
is_a: CHEBI:26377

[Term]
id: CHEBI:50036
name: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan
def: "A pterocarpan that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group." []
synonym: "(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:]
synonym: "4-Dimethylallylglycinol" RELATED [KEGG COMPOUND:]
synonym: "C20H20O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLHMQOCIFRDSNU-VQTJNVASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26377
is_a: CHEBI:33853
is_a: CHEBI:26878

[Term]
id: CHEBI:62481
name: (3E)-3,4-didehydrorhodopin
def: "A carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond." []
synonym: "(3E)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-3,4-didehydrorhodopin" RELATED [ChEBI:]
synonym: "1-hydroxy-3,4-didehydro-1,2-dihydrolycopene" RELATED [ChEBI:]
synonym: "(4E,6E,8S,10E,12E,14E,16E,18E,20Z,22Z,24Z,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol" RELATED [IUPAC:]
synonym: "(3E)-3,4-dehydrorhodopin" RELATED [ChEBI:]
synonym: "all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol" RELATED [ChEBI:]
synonym: "3,4-dehydrorhodopin" RELATED [KEGG COMPOUND:]
synonym: "(3E)-3,4-didehydrorhodopin" EXACT [UniProt:]
synonym: "(3E)-3,4-didehydro-1,2-dihydro-1-hydroxy-psi,psi-carotene" RELATED [ChEBI:]
synonym: "C40H56O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNXUITAACINYQG-VWQKURAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
is_a: CHEBI:26878

[Term]
id: CHEBI:35331
name: rhodopin
def: "A carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1." []
synonym: "rhodopin" EXACT [ChemIDplus:]
synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol" RELATED [IUPAC:]
synonym: "1-hydroxylycopene" RELATED [ChEBI:]
synonym: "1,2-dihydro-1-hydroxylycopene" RELATED [ChEBI:]
synonym: "1,2-dihydro-1-hydroxy-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "1-hydroxy-1,2-dihydrolycopene" RELATED [ChEBI:]
synonym: "all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol" RELATED [ChEBI:]
synonym: "1,2-dihydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H58O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNYVJTJLUKKCGM-RGGGOQHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
is_a: CHEBI:26878

[Term]
id: CHEBI:59685
name: edaxadiene
def: "A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar." []
synonym: "3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "nosyberkol" RELATED [ChEBI:]
synonym: "isotuberculosinol" RELATED [ChEBI:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBORCBWDUAHAC-AIQOQHTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59686
is_a: CHEBI:26878
is_a: CHEBI:36785

[Term]
id: CHEBI:63178
name: (13R)-edaxadiene
def: "An edaxadiene in which the carbon bearing the hydroxy group has R configuration." []
synonym: "(13R)-nosyberkol" RELATED [ChEBI:]
synonym: "(13R)-isotuberculosinol" RELATED [ChEBI:]
synonym: "(3R)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBORCBWDUAHAC-MFHCWRBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59685

[Term]
id: CHEBI:63180
name: (13S)-edaxadiene
def: "An edaxadiene in which the carbon bearing the hydroxy group has S configuration." []
synonym: "(3S)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13S)-nosyberkol" RELATED [ChEBI:]
synonym: "(13S)-isotuberculosinol" RELATED [ChEBI:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBORCBWDUAHAC-JQERWDHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59685

[Term]
id: CHEBI:63196
name: (+)-caryolan-1-ol
def: "A carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the  1S,2R,5S,8R-diastereoisomer)." []
synonym: "(+)-beta-caryophyllene alcohol" RELATED [ChEBI:]
synonym: "(1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.0(2,5)]dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUQAYSQLAOJBBC-MXYBEHONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:38032
is_a: CHEBI:26878

[Term]
id: CHEBI:33853
name: phenols
alt_id: CHEBI:13664
alt_id: CHEBI:2857
alt_id: CHEBI:25969
alt_id: CHEBI:13825
def: "Compounds having one or more hydroxy groups attached to a benzene or other arene ring." []
synonym: "arenols" RELATED [IUPAC:]
synonym: "phenols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aryl alcohol" RELATED [KEGG COMPOUND:]
synonym: "aryl alcohol" RELATED [UniProt:]
is_a: CHEBI:33822

[Term]
id: CHEBI:34440
name: 4-nonylphenol
def: "A phenol that has formula C15H24O." []
synonym: "p-n-Nonylphenol" RELATED [ChemIDplus:]
synonym: "p-Nonylphenol" RELATED [KEGG COMPOUND:]
synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-n-Nonylphenol" RELATED [KEGG COMPOUND:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:25962
name: phenanthrol
synonym: "phenanthrenol" RELATED [ChemIDplus:]
synonym: "phenanthrols" RELATED [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25961
is_a: CHEBI:33853

[Term]
id: CHEBI:27528
name: 1-phenanthrol
alt_id: CHEBI:19081
alt_id: CHEBI:667
def: "A phenanthrol that has formula C14H10O." []
synonym: "1-hydroxyphenanthrene" RELATED [ChemIDplus:]
synonym: "phenanthren-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phenanthrenol" RELATED [ChemIDplus:]
synonym: "1-Phenanthrol" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTBXZWADMKOZQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25962

[Term]
id: CHEBI:19082
name: 1-phenanthryl beta-D-glucoside
def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." []
synonym: "1-Phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:]
synonym: "phenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20O6" RELATED FORMULA [UM-BBD:]
synonym: "OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYTFSXYZAYHCOC-OUUBHVDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25963

[Term]
id: CHEBI:19760
name: 2-phenanthrol
def: "A phenanthrol that has formula C14H10O." []
synonym: "phenanthren-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyphenanthrene" RELATED [ChEBI:]
synonym: "2-phenanthrenol" RELATED [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPWLZGITFNGGKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25962

[Term]
id: CHEBI:20184
name: 3-phenanthrol
def: "A phenanthrol that has formula C14H10O." []
synonym: "3-hydroxyphenanthrene" RELATED [ChEBI:]
synonym: "phenanthren-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenanthrenol" RELATED [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGPOABOEXMDQBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25962

[Term]
id: CHEBI:20469
name: 4-phenanthrol
def: "A phenanthrol that has formula C14H10O." []
synonym: "4-Hydroxyphenanthrene" RELATED [ChemIDplus:]
synonym: "4-Phenanthrenol" RELATED [ChemIDplus:]
synonym: "phenanthren-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIMYIUXARJLHEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25962

[Term]
id: CHEBI:28820
name: 9-phenanthrol
alt_id: CHEBI:20829
alt_id: CHEBI:2334
def: "A phenanthrol that has formula C14H10O." []
synonym: "9-phenanthrenol" RELATED [ChemIDplus:]
synonym: "phenanthren-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Hydroxyphenanthrene" RELATED [KEGG COMPOUND:]
synonym: "9-Phenanthrol" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZKIUEHLEXLYKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25962

[Term]
id: CHEBI:20830
name: 9-phenanthryl beta-D-glucopyranoside
def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." []
synonym: "phenanthren-9-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Phenanthryl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "C20H20O6" RELATED FORMULA [UM-BBD:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZKDYWXQSYKUST-OUUBHVDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25963

[Term]
id: CHEBI:20831
name: 9-phenanthryl beta-D-glucosiduronic acid
def: "A phenanthryl beta-D-glucopyranoside that has formula C02H18O7." []
synonym: "9-phenanthryl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Phenanthryl-beta-D-glucuronide" RELATED [UM-BBD:]
synonym: "9-phenanthryl-beta-D-glucuronoside" RELATED [ChEBI:]
synonym: "9-phenanthryl-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "C02H18O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVADHOLYTSDFGC-HBWRTXEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341
is_a: CHEBI:25963

[Term]
id: CHEBI:24727
name: hydroxynaphthalene
is_a: CHEBI:25477
is_a: CHEBI:33853

[Term]
id: CHEBI:23783
name: naphthalenediols
is_a: CHEBI:24727

[Term]
id: CHEBI:28516
name: 1,2-dihydronaphthalene-1,2-diol
alt_id: CHEBI:501
alt_id: CHEBI:18888
def: "A naphthalenediol that has formula C10H10O2." []
synonym: "1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydroxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:]
synonym: "1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2ccccc2C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38142
is_a: CHEBI:23783

[Term]
id: CHEBI:15561
name: cis-1,2-dihydronaphthalene-1,2-diol
alt_id: CHEBI:23271
alt_id: CHEBI:23265
alt_id: CHEBI:12789
alt_id: CHEBI:10458
synonym: "cis-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:]
synonym: "rel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-rel- 1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:]
synonym: "cis-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [UM-BBD:]
synonym: "cis-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28516

[Term]
id: CHEBI:44343
name: (1R,2S)-1,2-dihydronaphthalene-1,2-diol
alt_id: CHEBI:10826
alt_id: CHEBI:44340
def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." []
synonym: "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE" RELATED [PDBeChem:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15561

[Term]
id: CHEBI:38139
name: (1S,2R)-1,2-dihydronaphthalene-1,2-diol
def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." []
synonym: "(1S,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15561

[Term]
id: CHEBI:27039
name: trans-1,2-dihydronaphthalene-1,2-diol
synonym: "(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:]
synonym: "rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28516

[Term]
id: CHEBI:38140
name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol
def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." []
synonym: "(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27039

[Term]
id: CHEBI:28809
name: (1S,2S)-1,2-dihydronaphthalene-1,2-diol
alt_id: CHEBI:159
def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." []
synonym: "(1S,2S)-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [ChEBI:]
synonym: "(1S,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27039

[Term]
id: CHEBI:23269
name: cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene
is_a: CHEBI:23783
is_a: CHEBI:25324

[Term]
id: CHEBI:23267
name: cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene
is_a: CHEBI:23783
is_a: CHEBI:25324

[Term]
id: CHEBI:38136
name: 8-methylnaphthalene-1,2-diol
alt_id: CHEBI:18892
alt_id: CHEBI:34051
def: "A methylnaphthalene that has formula C11H10O2." []
synonym: "8-methylnaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc2ccc(O)c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYYXBLAPBDWXFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23783
is_a: CHEBI:25324

[Term]
id: CHEBI:23266
name: cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene
is_a: CHEBI:24721
is_a: CHEBI:23783

[Term]
id: CHEBI:38133
name: naphthalenediol
is_a: CHEBI:23783

[Term]
id: CHEBI:34063
name: naphthalene-1,4-diol
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "1,4-naphthalenediol" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:]
synonym: "1,4-Naphthohydroquinone" RELATED [KEGG COMPOUND:]
synonym: "naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Naphthalene-1,4-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCILLCXFKWDRMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38133

[Term]
id: CHEBI:6746
name: menadiol
def: "A naphthalene-1,4-diol having a methyl substituent at the 2-position." []
synonym: "2-Methylnaphthalene-1,4-diol" RELATED [ChemIDplus:]
synonym: "Vitamin K3H2" RELATED [ChemIDplus:]
synonym: "Methylnaphthohydroquinone" RELATED [ChemIDplus:]
synonym: "2-Methyl-1,4-naphthoquinol" RELATED [ChemIDplus:]
synonym: "Reduced menadione" RELATED [ChemIDplus:]
synonym: "Reduced vitamin K3" RELATED [ChemIDplus:]
synonym: "Dihydrovitamin K3" RELATED [ChemIDplus:]
synonym: "2-Methyl-1,4-naphthohydroquinone" RELATED [ChemIDplus:]
synonym: "2-methylnaphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylhydronaphthoquinone" RELATED [ChemIDplus:]
synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJTLZYDQJHKRMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23783
is_a: CHEBI:25324

[Term]
id: CHEBI:17435
name: naphthalene-1,2-diol
alt_id: CHEBI:14639
alt_id: CHEBI:18895
alt_id: CHEBI:7473
alt_id: CHEBI:49554
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "naphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthohydroquinone" RELATED [UM-BBD:]
synonym: "1,2-naphthohydroquinone" RELATED [ChEBI:]
synonym: "beta-Naphthohydroquinone" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:]
synonym: "Naphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Naphthalenediol" RELATED [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXPPAOGUKPJVDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38133

[Term]
id: CHEBI:20697
name: 6-amino-1,2-dihydroxynaphthalene
def: "A naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position." []
synonym: "2-amino-5,6-naphthalenediol" RELATED [ChEBI:]
synonym: "6-aminonaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(O)c(O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFHXZMIBCZEDPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23783
is_a: CHEBI:38034

[Term]
id: CHEBI:42040
name: naphthalene-1,6-diol
alt_id: CHEBI:38134
alt_id: CHEBI:42036
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "2,5-naphthalenediol" RELATED [ChemIDplus:]
synonym: "1,6-dihydroxynaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "6-hydroxy-1-naphthol" RELATED [NIST Chemistry WebBook:]
synonym: "1,6-naphthalenediol" RELATED [ChemIDplus:]
synonym: "naphthalene-1,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dihydroxynaphthalene" RELATED [ChemIDplus:]
synonym: "1,6-DIHYDROXY NAPHTHALENE" RELATED [PDBeChem:]
synonym: "C10H8O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(O)cccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZZQNEVOYIYFPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38133

[Term]
id: CHEBI:38135
name: naphthalene-2,3-diol
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "2,3-naphthalenediol" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxynaphthalene" RELATED [ChemIDplus:]
synonym: "C10H8O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2ccccc2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRNGUTKWMSBIBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38133

[Term]
id: CHEBI:25392
name: naphthols
is_a: CHEBI:24727

[Term]
id: CHEBI:29109
name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol
alt_id: CHEBI:67
alt_id: CHEBI:11085
alt_id: CHEBI:18462
def: "A naphthol that has formula C17H27NO3." []
synonym: "Dihydrobunolol" RELATED [ChemIDplus:]
synonym: "5-[rac-(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [KEGG COMPOUND:]
synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [ChEBI:]
synonym: "C17H27NO3" RELATED FORMULA [ChEBI:]
synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-KEKZHRQWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58611
is_a: CHEBI:25392

[Term]
id: CHEBI:35682
name: naphthol
synonym: "naphthol" EXACT [IUPAC:]
synonym: "hydroxynaphthalene" RELATED [ChEBI:]
synonym: "naphthalenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25392

[Term]
id: CHEBI:10319
name: 1-naphthol
def: "A naphthol that has formula C10H8O." []
synonym: "alpha-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Naphthol" RELATED [KEGG COMPOUND:]
synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthalenol" RELATED [NIST Chemistry WebBook:]
synonym: "1-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "alpha-naphthol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJCVRFUGPWSIIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35682

[Term]
id: CHEBI:10432
name: 2-naphthol
def: "A naphthol that has formula C10H8O." []
synonym: "2-naphthalenol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Naphthol" RELATED [KEGG COMPOUND:]
synonym: "2-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-naphthol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWAZRIHNYRIHIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35682

[Term]
id: CHEBI:41282
name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
is_a: CHEBI:25392
is_a: CHEBI:46775

[Term]
id: CHEBI:43768
name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
is_a: CHEBI:25392
is_a: CHEBI:48737

[Term]
id: CHEBI:26925
name: naphthalenetetrol
is_a: CHEBI:24727

[Term]
id: CHEBI:18365
name: naphthalene-1,3,6,8-tetrol
alt_id: CHEBI:11160
alt_id: CHEBI:515
alt_id: CHEBI:18905
def: "A naphthalenetetrol that has formula C10H8O4." []
synonym: "naphthalene-1,3,6,8-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,6,8-Tetrahydroxynaphthalene" RELATED [KEGG COMPOUND:]
synonym: "1,3,6,8-Naphthalenetetrol" RELATED [KEGG COMPOUND:]
synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(O)cc(O)cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCMKHWMDTMUUSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26925

[Term]
id: CHEBI:27118
name: naphthalenetriol
is_a: CHEBI:24727

[Term]
id: CHEBI:18393
name: naphthalene-1,3,8-triol
alt_id: CHEBI:517
alt_id: CHEBI:11161
alt_id: CHEBI:18907
def: "A naphthalenetriol that has formula C10H8O3." []
synonym: "naphthalene-1,3,8-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,8-Trihydroxynaphthalene" RELATED [KEGG COMPOUND:]
synonym: "1,3,8-Naphthalenertriol" RELATED [KEGG COMPOUND:]
synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(O)cccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=USWUTUCXLQBQCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27118

[Term]
id: CHEBI:34247
name: 2,6-di-tert-butyl-4-methylphenol
def: "A phenol that has formula C15H24O." []
synonym: "Butylated hydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-p-cresol" RELATED [KEGG COMPOUND:]
synonym: "Butylhydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "BHT" RELATED [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene" RELATED [ChemIDplus:]
synonym: "2,6-Di-t-butyl-4-methylphenol" RELATED [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-4-cresol" RELATED [ChemIDplus:]
synonym: "2,6-Bis(1,1-dimethylethyl)-4-methylphenol" RELATED [KEGG COMPOUND:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:37507
name: anthracenol
synonym: "hydroxyanthracenes" RELATED [ChEBI:]
synonym: "anthracenols" RELATED [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:46955

[Term]
id: CHEBI:37088
name: anthrol
synonym: "anthrol" EXACT [ChemIDplus:]
synonym: "anthracenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37507

[Term]
id: CHEBI:40753
name: 9-anthrol
alt_id: CHEBI:40747
alt_id: CHEBI:33834
def: "An anthrol that has formula C14H10O." []
synonym: "9-hydroxyanthracene" RELATED [ChemIDplus:]
synonym: "anthranol" RELATED [ChemIDplus:]
synonym: "anthracen-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-anthrol" EXACT [ChemIDplus:]
synonym: "9-anthranol" RELATED [ChemIDplus:]
synonym: "9-anthracenol" RELATED [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKRYONWZHRJRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37088

[Term]
id: CHEBI:37090
name: 1-anthrol
def: "An anthrol that has formula C14H10O." []
synonym: "alpha-hydroxyanthracene" RELATED [ChemIDplus:]
synonym: "alpha-anthrol" RELATED [ChemIDplus:]
synonym: "anthracen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-anthracenol" RELATED [ChemIDplus:]
synonym: "1-anthrol" EXACT [ChemIDplus:]
synonym: "1-hydroxyanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUVQKFGNPGZBII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37088

[Term]
id: CHEBI:37091
name: 2-anthrol
def: "An anthrol that has formula C14H10O." []
synonym: "anthracen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-anthrol" EXACT [ChemIDplus:]
synonym: "beta-hydroxyanthracene" RELATED [ChemIDplus:]
synonym: "2-hydroxyanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "2-anthranol" RELATED [ChemIDplus:]
synonym: "2-anthracenol" RELATED [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQBWUVWMUXGILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37088

[Term]
id: CHEBI:37508
name: anthracenediol
is_a: CHEBI:37507

[Term]
id: CHEBI:37505
name: anthracenetriol
synonym: "anthracenetriol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37507

[Term]
id: CHEBI:37504
name: anthrarobin
def: "An anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions." []
synonym: "anthracene-1,2,10-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,10-anthratriol" RELATED [ChemIDplus:]
synonym: "3,4,9-trihydroxyanthracene" RELATED [ChemIDplus:]
synonym: "anthrarobin" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxyanthranol" RELATED [ChemIDplus:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(O)c3ccccc3cc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZIQWQARHPGHIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37505

[Term]
id: CHEBI:2756
name: anthracene-1,8,9-triol
def: "An anthracenetriol that has formula C14H10O3." []
synonym: "1,8,9-trihydroxyanthracene" RELATED [ChemIDplus:]
synonym: "Anthralin" RELATED [KEGG COMPOUND:]
synonym: "anthracene-1,8,9-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-dihydroxyanthranol" RELATED [NIST Chemistry WebBook:]
synonym: "1,8,9-anthratriol" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxy-9-anthranol" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2cc3cccc(O)c3c(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUTJCNNFTOIOGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37505

[Term]
id: CHEBI:34303
name: 2-sec-butylphenol
def: "A phenol that has formula C10H14O." []
synonym: "2-(butan-2-yl)phenol" RELATED [ChEBI:]
synonym: "2-(2-Butyl)phenol" RELATED [ChemIDplus:]
synonym: "2-(1-Methylpropyl)phenol" RELATED [KEGG COMPOUND:]
synonym: "o-sec-Butylphenol" RELATED [ChemIDplus:]
synonym: "2-sec-Butylphenol" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGFPWHGISWUQOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:38506
name: 2-isopropylphenol
def: "A phenol that has formula C9H12O." []
synonym: "o-Isopropylphenol" RELATED [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenol" RELATED [ChemIDplus:]
synonym: "2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Hydroxycumene" RELATED [ChemIDplus:]
synonym: "o-Cumenol" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-2-isopropylbenzene" RELATED [ChemIDplus:]
synonym: "C9H12O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRBJBYGJVIBWIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:34656

[Term]
id: CHEBI:38509
name: 3,5-dimethyl-4-(methylsulfanyl)phenol
def: "An aryl sulfide that has formula C9H12OS." []
synonym: "3,5-dimethyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Methylthio)-3,5-dimethylphenol" RELATED [ChemIDplus:]
synonym: "4-(Methylthio)-3,5-xylenol" RELATED [ChemIDplus:]
synonym: "4-Methylthio-3,5-xylenol" RELATED [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenol" RELATED [ChemIDplus:]
synonym: "C9H12OS" RELATED FORMULA [ChEBI:]
synonym: "CSc1c(C)cc(O)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGFZITGNFAVSKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:35683

[Term]
id: CHEBI:38547
name: 2-isopropoxyphenol
def: "An aromatic ether that has formula C9H12O2." []
synonym: "o-Isopropoxyphenol" RELATED [ChemIDplus:]
synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(1-methylethoxy)phenol" RELATED [IUPAC:]
synonym: "C9H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)Oc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:35618

[Term]
id: CHEBI:38570
name: 2,3,5-trimethylphenol
def: "A phenol that has formula C9H12O." []
synonym: "2,3,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxy-2,3,5-trimethylbenzene" RELATED [ChemIDplus:]
synonym: "Isopseudocumenol" RELATED [ChemIDplus:]
synonym: "C9H12O" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(C)c(C)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGRAOKJKVGDSFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:34039

[Term]
id: CHEBI:38572
name: 3,5-xylenol
def: "A phenol that has formula C8H10O." []
synonym: "1,3,5-Xylenol" RELATED [ChemIDplus:]
synonym: "3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sym-m-xylenol" RELATED [ChemIDplus:]
synonym: "3,5-Dmp" RELATED [ChemIDplus:]
synonym: "1,5-Dimethyl-3-hyperoxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C8H10O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUAMRELNJMMDMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:28488

[Term]
id: CHEBI:39839
name: 3,4-xylenol
alt_id: CHEBI:39833
alt_id: CHEBI:38575
def: "A phenol that has formula C8H10O." []
synonym: "4,5-Dimethylphenol" RELATED [ChemIDplus:]
synonym: "1,2-Dimethyl-4-hydroxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,4-Xylenol" RELATED [ChemIDplus:]
synonym: "3,4-DMP" RELATED [ChemIDplus:]
synonym: "3,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-1,2-dimethylbenzene" RELATED [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ccc(O)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCOXTKKNXUZSKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:28063

[Term]
id: CHEBI:38681
name: 4-(methylsulfanyl)-m-cresol
def: "An aryl sulfide that has formula C8H10OS." []
synonym: "Methylthiomethylphenol" RELATED [ChemIDplus:]
synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Methylthio)-m-cresol" RELATED [ChemIDplus:]
synonym: "3-Methyl-4-(1-methylthio)phenol" RELATED [ChemIDplus:]
synonym: "C8H10OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSc1ccc(O)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKALYYFVKBXHTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683
is_a: CHEBI:33853

[Term]
id: CHEBI:38688
name: 4-(methylsulfinyl)phenol
def: "A sulfoxide that has formula C7H8O2S." []
synonym: "4-(methanesulfinyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCQSJUGIZGMDDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:35813

[Term]
id: CHEBI:38856
name: halophenol
synonym: "halophenol" EXACT [ChEBI:]
synonym: "halophenols" RELATED [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:23150
name: chlorophenol
is_a: CHEBI:38856
is_a: CHEBI:36683

[Term]
id: CHEBI:23702
name: dichlorophenol
is_a: CHEBI:23150

[Term]
id: CHEBI:16738
name: 2,4-dichlorophenol
alt_id: CHEBI:909
alt_id: CHEBI:19350
alt_id: CHEBI:11440
def: "A dichlorophenol that has formula C6H4Cl2O." []
synonym: "2,4-dichlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23702

[Term]
id: CHEBI:27929
name: 2,5-dichlorophenol
alt_id: CHEBI:19377
alt_id: CHEBI:933
def: "A dichlorophenol that has formula C6H4Cl2O." []
synonym: "2,5-dichlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DCP" RELATED [KEGG COMPOUND:]
synonym: "2,5-Dichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23702

[Term]
id: CHEBI:28457
name: 2,6-dichlorophenol
alt_id: CHEBI:946
alt_id: CHEBI:19395
def: "A dichlorophenol that has formula C6H4Cl2O." []
synonym: "2,6-dichlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "2,6-DCP" RELATED [ChEBI:]
synonym: "2,6-dichlorophenol" EXACT [ChEBI:]
synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23702

[Term]
id: CHEBI:17642
name: pentachlorophenol
alt_id: CHEBI:25871
alt_id: CHEBI:7971
alt_id: CHEBI:49821
alt_id: CHEBI:14745
def: "A chlorophenol that has formula C6HCl5O." []
synonym: "2,3,4,5,6-pentachlorophenol" RELATED [NIST Chemistry WebBook:]
synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentachlorophenol" EXACT [KEGG COMPOUND:]
synonym: "PCP" RELATED [KEGG COMPOUND:]
synonym: "PENTACHLOROPHENOL" EXACT [PDBeChem:]
synonym: "C6HCl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58217
is_a: CHEBI:23150

[Term]
id: CHEBI:27102
name: trichlorophenols
is_a: CHEBI:23150

[Term]
id: CHEBI:28520
name: 2,4,5-trichlorophenol
alt_id: CHEBI:896
alt_id: CHEBI:19330
alt_id: CHEBI:49904
def: "A trichlorophenol that has formula C6H3Cl3O." []
synonym: "2,4,5-TCP" RELATED [ChemIDplus:]
synonym: "2,4,5-trichlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-Trichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27102

[Term]
id: CHEBI:28755
name: 2,4,6-trichlorophenol
alt_id: CHEBI:19334
alt_id: CHEBI:898
def: "A trichlorophenol that has formula C6H3Cl3O." []
synonym: "1,3,5-Trichloro-2-hydroxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-TCP" RELATED [UM-BBD:]
synonym: "2,4,6-trichlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6-Trichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27102

[Term]
id: CHEBI:38857
name: monochlorophenol
synonym: "chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5ClO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23150

[Term]
id: CHEBI:38855
name: 3-chlorophenol
alt_id: CHEBI:49405
alt_id: CHEBI:30397
alt_id: CHEBI:34330
def: "A monochlorophenol that has formula C6H5ClO." []
synonym: "3-CHLOROPHENOL" EXACT [PDBeChem:]
synonym: "m-chlorophenol" RELATED [ChEBI:]
synonym: "3-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HORNXRXVQWOLPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38857

[Term]
id: CHEBI:28078
name: 4-chlorophenol
alt_id: CHEBI:1807
alt_id: CHEBI:20340
def: "Phenol substituted at the pare position by a chlorine atom." []
synonym: "p-chlorophenol" RELATED [ChEBI:]
synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Parachlorophenol" RELATED [KEGG COMPOUND:]
synonym: "p-Chlorophenol" RELATED [KEGG COMPOUND:]
synonym: "4-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38857

[Term]
id: CHEBI:47083
name: 2-chlorophenol
alt_id: CHEBI:47081
alt_id: CHEBI:30398
alt_id: CHEBI:34271
def: "A monochlorophenol that has formula C6H5ClO." []
synonym: "2-CHLOROPHENOL" EXACT [PDBeChem:]
synonym: "o-chlorophenol" RELATED [ChEBI:]
synonym: "2-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-1-hydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38857
is_a: CHEBI:53291

[Term]
id: CHEBI:52049
name: tetrachlorophenol
is_a: CHEBI:23150

[Term]
id: CHEBI:52048
name: 2,3,5,6-tetrachlorophenol
def: "The 2,3,5,6-isomer of tetrachlorophenol" []
synonym: "2,3,5,6-Tetrachlorophenate" RELATED [ChemIDplus:]
synonym: "2,3,5,6-Tetrachloro phenol" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4O" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52049
relationship: is_conjugate_acid_of CHEBI:59815

[Term]
id: CHEBI:33624
name: bromophenol
is_a: CHEBI:38856

[Term]
id: CHEBI:33625
name: dibromophenol
is_a: CHEBI:33624

[Term]
id: CHEBI:19391
name: 2,6-dibromophenol
def: "A dibromophenol that has formula C6H4Br2O." []
synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cccc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSIZLKDLDKIHEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22926
is_a: CHEBI:33625

[Term]
id: CHEBI:24863
name: iodophenol
synonym: "iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5IO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38856
is_a: CHEBI:37142

[Term]
id: CHEBI:16706
name: 2-iodophenol
alt_id: CHEBI:19665
alt_id: CHEBI:1174
alt_id: CHEBI:11602
def: "A 2-halophenol that has formula C6H5IO." []
synonym: "2-Jodphenol" RELATED [ChEBI:]
synonym: "o-Jodphenol" RELATED [ChEBI:]
synonym: "o-iodophenol" RELATED [NIST Chemistry WebBook:]
synonym: "2-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5IO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQDJTBPASNJQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53291
is_a: CHEBI:24863

[Term]
id: CHEBI:33439
name: 3-iodophenol
def: "An iodophenol that has formula C6H5IO." []
synonym: "3-Jodphenol" RELATED [ChemIDplus:]
synonym: "3-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-iodophenol" RELATED [NIST Chemistry WebBook:]
synonym: "m-hydroxyiodobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "m-Jodphenol" RELATED [ChEBI:]
synonym: "C6H5IO" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXTKWBZFNQHAAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24863

[Term]
id: CHEBI:43521
name: 4-iodophenol
alt_id: CHEBI:33438
alt_id: CHEBI:43518
def: "An iodophenol that has formula C6H5IO." []
synonym: "4-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Jodphenol" RELATED [ChEBI:]
synonym: "4-hydroxyphenyl iodide" RELATED [ChemIDplus:]
synonym: "p-hydroxyiodobenzene" RELATED [ChemIDplus:]
synonym: "p-Jodphenol" RELATED [ChEBI:]
synonym: "p-iodophenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-IODOPHENOL" EXACT [PDBeChem:]
synonym: "C6H5IO" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(I)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSMDINRNYYEDRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24863

[Term]
id: CHEBI:38852
name: 4-bromo-2-chlorophenol
def: "A halophenol that has formula C6H4BrClO." []
synonym: "4-bromo-2-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-4-bromophenol" RELATED [NIST Chemistry WebBook:]
synonym: "C6H4BrClO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIBJPUXLAKVICD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38856

[Term]
id: CHEBI:53291
name: 2-halophenol
def: "A halophenol in which the halogen atom is bonded to the carbon atom adjacent to the C-OH group." []
synonym: "2-halophenols" RELATED [ChEBI:]
synonym: "Oc1ccccc1*" RELATED SMILES [ChEBI:]
is_a: CHEBI:38856

[Term]
id: CHEBI:38862
name: 4-(methylsulfanyl)phenol
def: "An aryl sulfide that has formula C7H8OS." []
synonym: "4-(Methylthio)phenol" RELATED [ChemIDplus:]
synonym: "p-Hydroxythioanisole" RELATED [NIST Chemistry WebBook:]
synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "p-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "4-Methylmercaptophenol" RELATED [ChemIDplus:]
synonym: "p-(Methylthio)phenol" RELATED [ChemIDplus:]
synonym: "C7H8OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QASBCTGZKABPKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683
is_a: CHEBI:33853

[Term]
id: CHEBI:38957
name: 4,4'-thiodiphenol
def: "A phenol that has formula C12H10O2S." []
synonym: "p,p'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:]
synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(4-oxyphenyl)sulfide" RELATED [ChemIDplus:]
synonym: "4,4'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:]
synonym: "C12H10O2S" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(Sc2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWGKEVWFBOUAND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:38959

[Term]
id: CHEBI:39262
name: phenoxyphenol
synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:39261
name: 2-phenoxyphenol
def: "A phenoxyphenol that has formula C12H10O2." []
synonym: "2-hydroxydiphenyl ether" RELATED [ChemIDplus:]
synonym: "o-phenoxyphenol" RELATED [ChEBI:]
synonym: "2-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTZBYPBMTXCSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39262

[Term]
id: CHEBI:39263
name: 3-phenoxyphenol
def: "A phenoxyphenol that has formula C12H10O2." []
synonym: "3-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxydiphenyl ether" RELATED [ChemIDplus:]
synonym: "m-phenoxyphenol" RELATED [ChemIDplus:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBUCPZGYBSEEHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39262

[Term]
id: CHEBI:39273
name: 1,3-diphenoxybenzene
def: "A diphenoxybenzene that has formula C18H14O2." []
synonym: "1,3-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-[1,3-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-diphenoxybenzene" RELATED [ChemIDplus:]
synonym: "m-diphenyloxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "m-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTNRGGLCSLZOOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39272

[Term]
id: CHEBI:39264
name: 4-phenoxyphenol
def: "A phenoxyphenol that has formula C12H10O2." []
synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxydiphenyl ether" RELATED [ChemIDplus:]
synonym: "p-hydroxydiphenyl ether" RELATED [ChemIDplus:]
synonym: "p-phenoxyphenol" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSBDGXGICLIJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39262

[Term]
id: CHEBI:39260
name: pyriproxyfen
def: "An aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position." []
synonym: "4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether" RELATED [ChemIDplus:]
synonym: "Pyriproxyfen" EXACT [ChemIDplus:]
synonym: "2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H19NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHDHVHZZCFYRSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:26421

[Term]
id: CHEBI:39271
name: 1,4-diphenoxybenzene
def: "A diphenoxybenzene that has formula C18H14O2." []
synonym: "p-diphenoxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-[1,4-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroquinone diphenyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "4-phenoxydiphenyl oxide" RELATED [NIST Chemistry WebBook:]
synonym: "p-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVGPELGZPWDPFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39272

[Term]
id: CHEBI:34444
name: 4-tert-butylphenol
alt_id: CHEBI:117047
def: "Phenol para-substituted with a tert-butyl group." []
synonym: "para-tertiary-butylphenol" RELATED [ChEBI:]
synonym: "4-(1,1-Dimethylethyl)phenol" RELATED [ChemIDplus:]
synonym: "p-tert-Butylphenol" RELATED [ChemIDplus:]
synonym: "4-tert-Butylphenol" EXACT [KEGG COMPOUND:]
synonym: "PTBP" RELATED [ChEBI:]
synonym: "Butylphen" RELATED [KEGG COMPOUND:]
synonym: "4-tert-butylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-t-Butyl phenol" RELATED [ChemIDplus:]
synonym: "4-tert-Butyl-phenol" RELATED [ChEMBL:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:39368
name: halfenprox
def: "An aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol." []
synonym: "fubfenprox" RELATED [ChEBI:]
synonym: "3-phenoxybenzyl 2-(4-difluorobromomethoxyphenyl)-2-methylpropyl ether" RELATED [ChEBI:]
synonym: "2-(4-difluorobromomethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether" RELATED [ChEBI:]
synonym: "1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H23BrF2O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIFXJBMOTMKRMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:35618
is_a: CHEBI:37143

[Term]
id: CHEBI:39394
name: 4-(trimethylsilyl)phenol
def: "An organosilicon compound that has formula C9H14OSi." []
synonym: "4-(trimethylsilyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Trimethylsilylphenol" RELATED [ChemIDplus:]
synonym: "C9H14OSi" RELATED FORMULA [ChemIDplus:]
synonym: "C[Si](C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOMMEPFDNFYOHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:25713

[Term]
id: CHEBI:39393
name: silafluofen
def: "An organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group." []
synonym: "(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H29FO2Si" RELATED FORMULA [ChemIDplus:]
synonym: "CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPYNBECUCCGGPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:25713
is_a: CHEBI:35618

[Term]
id: CHEBI:46885
name: 2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
alt_id: CHEBI:43169
alt_id: CHEBI:43085
is_a: CHEBI:46884
is_a: CHEBI:46848
is_a: CHEBI:33853
is_a: CHEBI:46920

[Term]
id: CHEBI:45348
name: 3-\{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl\}phenol
is_a: CHEBI:46908
is_a: CHEBI:46848
is_a: CHEBI:33853
is_a: CHEBI:46920

[Term]
id: CHEBI:39921
name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol
is_a: CHEBI:38830
is_a: CHEBI:33853

[Term]
id: CHEBI:2760
name: 3,4,5-trimethoxyphenol
def: "A phenol that has formula C9H12O4." []
synonym: "Antiarol" RELATED [KEGG COMPOUND:]
synonym: "3,4,5-Trimethoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "3,4,5-trimethoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTCDZPUMZAZMSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:40736
name: 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
is_a: CHEBI:48337
is_a: CHEBI:33853

[Term]
id: CHEBI:2311
name: Oplophorus luciferin
def: "An imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively." []
synonym: "coelenterazine" RELATED [ChEBI:]
synonym: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "coelenterate luciferin" RELATED [ChEBI:]
synonym: "Oplophorus luciferin" EXACT [KEGG COMPOUND:]
synonym: "C26H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHIPILPTUVMWQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:33853
is_a: CHEBI:37847

[Term]
id: CHEBI:41487
name: oxidized Oplophorus luciferin
alt_id: CHEBI:37849
alt_id: CHEBI:41481
def: "A pyrazine that has formula C25H21N3O3." []
synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJIIERPDFZUYPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314

[Term]
id: CHEBI:41738
name: 2-hydroxycoelenterazine
is_a: CHEBI:37847

[Term]
id: CHEBI:16531
name: Renilla luciferin
alt_id: CHEBI:12732
alt_id: CHEBI:8804
alt_id: CHEBI:22006
def: "An imidazopyrazine that has formula C26H21N3O2." []
synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Renilla luciferin" EXACT [KEGG COMPOUND:]
synonym: "renillluciferin" RELATED [ChEBI:]
synonym: "C26H21N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAEGGIFPLJZUOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:33853
is_a: CHEBI:37847

[Term]
id: CHEBI:17959
name: oxidized Renilla luciferin
alt_id: CHEBI:14712
alt_id: CHEBI:25745
alt_id: CHEBI:7830
def: "A pyrazine that has formula C25H21N3O2." []
synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxidized Renilla luciferin" EXACT [KEGG COMPOUND:]
synonym: "C25H21N3O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLNOCHFLWSMEDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314

[Term]
id: CHEBI:46156
name: (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
is_a: CHEBI:48337
is_a: CHEBI:33853

[Term]
id: CHEBI:17147
name: 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one
alt_id: CHEBI:20541
alt_id: CHEBI:12105
alt_id: CHEBI:2027
def: "A pyridazinone that has formula C10H8ClN3O3." []
synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [ChEBI:]
synonym: "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:]
synonym: "C10H8ClN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGWWIKMKDDRAOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:33853
is_a: CHEBI:26414

[Term]
id: CHEBI:40421
name: 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
is_a: CHEBI:38669
is_a: CHEBI:33853

[Term]
id: CHEBI:41490
name: 3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino\}phenol
is_a: CHEBI:33853
is_a: CHEBI:38338
is_a: CHEBI:38418

[Term]
id: CHEBI:39650
name: 3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino\}pyrimidin-4-yl]amino\}-4-methylphenol
is_a: CHEBI:33853
is_a: CHEBI:38338
is_a: CHEBI:22715

[Term]
id: CHEBI:41583
name: 4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl\}amino)phenol
is_a: CHEBI:38418
is_a: CHEBI:38338
is_a: CHEBI:33853

[Term]
id: CHEBI:44535
name: (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
is_a: CHEBI:38312
is_a: CHEBI:33853

[Term]
id: CHEBI:43279
name: 4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol
is_a: CHEBI:46884
is_a: CHEBI:38261
is_a: CHEBI:33853

[Term]
id: CHEBI:42292
name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
is_a: CHEBI:48616
is_a: CHEBI:33853
is_a: CHEBI:48737

[Term]
id: CHEBI:855
name: 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol
def: "A triazole that has formula C20H15N3O2." []
synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol" RELATED [KEGG COMPOUND:]
synonym: "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole" RELATED [ChEBI:]
synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "decarboxydeferasirox" RELATED [ChEBI:]
synonym: "C20H15N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSVXKCSZMLMPBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:33853

[Term]
id: CHEBI:44915
name: propofol
alt_id: CHEBI:44914
alt_id: CHEBI:8495
def: "A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group." []
synonym: "Diprivan" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Rapinovet" RELATED BRAND_NAME [DrugBank:]
synonym: "Disoprofol" RELATED BRAND_NAME [DrugBank:]
synonym: "propofolum" RELATED [ChemIDplus:]
synonym: "propofol" RELATED INN [KEGG DRUG:]
synonym: "Disoprivan" RELATED BRAND_NAME [DrugBank:]
synonym: "2,6-BIS(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:]
synonym: "Disoprofol" RELATED [ChemIDplus:]
synonym: "2,6-bis(1-methylethyl)phenol" RELATED [ChemIDplus:]
synonym: "2,6-bis(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propofol" EXACT [KEGG COMPOUND:]
synonym: "2,6-Diisopropylphenol" RELATED [KEGG COMPOUND:]
synonym: "C12H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1cccc(C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:2369
name: abyssinone VI
def: "A phenol that has formula C25H28O4." []
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Abyssinone VI" EXACT [KEGG COMPOUND:]
synonym: "C25H28O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEKZTKWPHQWTIM-KPKJPENVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:2368
name: abyssinone V
def: "A trihydroxyflavanone that has formula C25H28O5." []
synonym: "Abyssinone V" EXACT [KEGG COMPOUND:]
synonym: "Abyssinone-V" RELATED [ChemIDplus:]
synonym: "(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H28O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQHKFMYWTKORCE-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:38739

[Term]
id: CHEBI:50158
name: chavicol
def: "A phenylpropanoid that has formula C9H10O." []
synonym: "4-Allylphenol" RELATED [ChemIDplus:]
synonym: "4-(Prop-2-enyl)-phenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-(2-Propenyl)phenol" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-(p-hydroxyphenyl)-alpha-propylene" RELATED [NIST Chemistry WebBook:]
synonym: "p-Allylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "p-Chavicol" RELATED [NIST Chemistry WebBook:]
synonym: "p-Hydroxyallylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(CC=C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGIBXDHONMXTLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004
is_a: CHEBI:33853

[Term]
id: CHEBI:1107
name: 2-hexaprenyl-6-hydroxyphenol
def: "A phenol that has formula C36H54O2." []
synonym: "2-Hexaprenyl-6-hydroxyphenol" EXACT [KEGG COMPOUND:]
synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H54O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXZAKEGPNJYZBT-LSRIWWPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:1109
name: 2-hexaprenyl-6-methoxyphenol
def: "A phenol that has formula C37H56O2." []
synonym: "2-Hexaprenyl-6-methoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H56O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVPRAWNIVDFQBO-DUBIXASGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:1110
name: 2-hexaprenylphenol
def: "A phenol that has formula C36H54O." []
synonym: "2-Hexaprenylphenol" EXACT [KEGG COMPOUND:]
synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H54O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWYAYSXDWCPYPJ-DUBIXASGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:31084
name: 2-iodo-6-methoxyphenol
def: "An organoiodine compound that has formula C7H7IO2." []
synonym: "2-Iodo-6-methoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "2-iodo-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7IO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(I)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPCCNGLWDCQRSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:37142

[Term]
id: CHEBI:41922
name: diethylstilbestrol
alt_id: CHEBI:4531
alt_id: CHEBI:41920
def: "An estrogen that has formula C18H20O2." []
synonym: "dietilestilbestrol" RELATED INN [ChemIDplus:]
synonym: "Distilbene" RELATED BRAND_NAME [DrugBank:]
synonym: "diethylstilbestrol" RELATED INN [ChemIDplus:]
synonym: "trans-Diethylstilbesterol" RELATED [DrugBank:]
synonym: "trans-Diethylstilboesterol" RELATED [DrugBank:]
synonym: "diethylstilbestrolum" RELATED INN [ChemIDplus:]
synonym: "diethylstilbestrol" RELATED INN [ChEBI:]
synonym: "trans-Diethylstilbestrol" RELATED [DrugBank:]
synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" RELATED [ChemIDplus:]
synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" RELATED [NIST Chemistry WebBook:]
synonym: "Diethylstilbestrol" EXACT [KEGG COMPOUND:]
synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:]
synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:]
synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:50114

[Term]
id: CHEBI:31042
name: 4-(1-hydroxyethyl)phenol
def: "A phenol that has formula C8H10O2." []
synonym: "4-(1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-alpha-methyl-benzenemethanol" RELATED [KEGG COMPOUND:]
synonym: "1-(4'-Hydroxyphenyl)ethanol" RELATED [KEGG COMPOUND:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMRFBLQVGJNGLU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:1800
name: 4-chloro-2-methylphenol
def: "A phenol that has formula C7H7ClO." []
synonym: "4-Chloro-2-cresol" RELATED [ChemIDplus:]
synonym: "p-Chloro-o-cresol" RELATED [ChemIDplus:]
synonym: "4-chloro-2-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Chloro-o-cresol" RELATED [ChemIDplus:]
synonym: "4-Chloro-2-methylphenol" EXACT [KEGG COMPOUND:]
synonym: "C7H7ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHPUJHQBPORFGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:49584
name: 4-ethylphenol
alt_id: CHEBI:49582
alt_id: CHEBI:31126
def: "A phenol that has formula C8H10O." []
synonym: "para-Ethylphenol" RELATED [ChemIDplus:]
synonym: "1-Ethyl-4-hydroxybenzene" RELATED [ChemIDplus:]
synonym: "p-Ethylphenol" RELATED [ChemIDplus:]
synonym: "Paraethylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "1-Hydroxy-4-ethylbenzene" RELATED [ChemIDplus:]
synonym: "4-ethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ethylphenol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:1883
name: 4-hydroxystyrene
def: "A phenol that has formula C8H8O." []
synonym: "p-Vinylphenol" RELATED [ChemIDplus:]
synonym: "4-Vinylphenol" RELATED [KEGG COMPOUND:]
synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxystyrene" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxystyrene" RELATED [ChemIDplus:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C=C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:27452

[Term]
id: CHEBI:50446
name: 3-(hydroxyamino)phenol
alt_id: CHEBI:34336
alt_id: CHEBI:11825
def: "A phenol that has formula C6H7NO2." []
synonym: "3-(hydroxyamino)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO2" RELATED FORMULA [ChEBI:]
synonym: "ONc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAKOPKHXTPVJIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:2674
name: amodiaquine
def: "A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position." []
synonym: "amodiaquine" RELATED INN [ChEBI:]
synonym: "Amodiaquine" EXACT [KEGG COMPOUND:]
synonym: "amodiaquina" RELATED INN [ChemIDplus:]
synonym: "amodiaquinum" RELATED INN [ChemIDplus:]
synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H22ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:26513

[Term]
id: CHEBI:50774
name: 2-decaprenyl-6-methoxyphenol
def: "A phenol that has formula C57H88O2." []
synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C57H88O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYLLWSGFAAQKHU-GBBROCKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:4518
name: dienestrol
def: "An estrogen that has formula C18H18O2." []
synonym: "Dehydrostilbestrol" RELATED [KEGG COMPOUND:]
synonym: "p,p'-(Diethylideneethylene)diphenol" RELATED [NIST Chemistry WebBook:]
synonym: "Di(p-oxyphenyl)-2,4-hexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-hexa-2,4-diene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dienestrol" RELATED INN [KEGG DRUG:]
synonym: "Dienestrol" EXACT [KEGG COMPOUND:]
synonym: "4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFDFQCUYFHCNBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:50114

[Term]
id: CHEBI:164200
name: triclosan
alt_id: CHEBI:29697
alt_id: CHEBI:47700
def: "Phenol substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group." []
synonym: "2,4,4'-Trichloro-2'-hydroxydiphenyl ether" RELATED [ChemIDplus:]
synonym: "5-chloro-2-(2,4-dichlorophenoxy)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "triclosanum" RELATED INN [ChemIDplus:]
synonym: "5-Chloro-2-(2,4-dichloro-phenoxy)-phenol" RELATED [ChEMBL:]
synonym: "triclosan" RELATED INN [ChemIDplus:]
synonym: "Triclosan" EXACT [KEGG COMPOUND:]
synonym: "C12H7Cl3O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:36683

[Term]
id: CHEBI:34413
name: 4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl
def: "Phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group." []
synonym: "2,2',3',4',6'-pentachloro[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',3',4',6'-Pentachloro-4-biphenylol" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol" RELATED [ChEBI:]
synonym: "2,2',3',4',6'-pentachlorobiphenyl-4-ol" RELATED [ChEBI:]
synonym: "C12H5Cl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFEKLMSBXGRXSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:3163
name: bracteatin
def: "The 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers." []
synonym: "Bracteatin" EXACT [KEGG COMPOUND:]
synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-one" RELATED [ChEBI:]
synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACAAVKGSTVOIQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:38830

[Term]
id: CHEBI:59311
name: indan-5-ol
synonym: "Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEHSSTUGJUBZBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:27607
name: thymol
alt_id: CHEBI:43365
alt_id: CHEBI:9581
alt_id: CHEBI:27006
def: "A phenol that is a natural monoterpene derivative of cymene." []
synonym: "3-p-cymenol" RELATED [ChemIDplus:]
synonym: "6-isopropyl-3-methylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "2-isopropyl-5-methylphenol" RELATED [ChemIDplus:]
synonym: "5-methyl-2-isopropylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxy-5-methyl-2-isopropylbenzene" RELATED [ChemIDplus:]
synonym: "6-isopropyl-m-cresol" RELATED [ChemIDplus:]
synonym: "5-methyl-2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-METHYL-2-(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:]
synonym: "Thymol" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28768
is_a: CHEBI:33853

[Term]
id: CHEBI:48213
name: amylmetacresol
def: "A phenol having the structure of m-cresol substituted at the 6-position with an amyl group." []
synonym: "5-methyl-2-pentylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-amyl-m-cresol" RELATED [ChemIDplus:]
synonym: "6-n-amyl-m-cresol" RELATED [ChemIDplus:]
synonym: "6-pentyl-m-cresol" RELATED [ChemIDplus:]
synonym: "Amylmetacresol" EXACT [ChemIDplus:]
synonym: "6-n-pentyl-m-cresol" RELATED [ChemIDplus:]
synonym: "amylmetacresolum" RELATED [ChemIDplus:]
synonym: "C12H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCc1ccc(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKGWFZQGEQJZIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:42578
name: 4-(trifluoromethyl)phenol
alt_id: CHEBI:36811
alt_id: CHEBI:42573
def: "The organofluorine compound that is p-cresol in which the methyl group is perfluorinated." []
synonym: "4-hydroxybenzotrifluoride" RELATED [NIST Chemistry WebBook:]
synonym: "4-(trifluoromethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha,alpha-trifluoro-p-cresol" RELATED [NIST Chemistry WebBook:]
synonym: "4-trifluoromethylphenol" RELATED [ChemIDplus:]
synonym: "4-(trifluoromethyl)phenol" EXACT [PDBeChem:]
synonym: "ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL" RELATED [PDBeChem:]
synonym: "C7H5F3O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAYGVMXZJBFEMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:33853

[Term]
id: CHEBI:62731
name: 2-methoxy-6-(all-trans-polyprenyl)phenol
def: "Any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively." []
synonym: "2-methoxy-6-(all-trans-polyprenyl)phenol" EXACT [UniProt:]
synonym: "2-methoxy-6-(all-trans-polyprenyl)phenols" RELATED [ChEBI:]
synonym: "C7H8O2.(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQQFSJRYEOQNKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:1235
name: 2-methoxy-6-(all-trans-octaprenyl)phenol
def: "A 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety." []
synonym: "6-methoxy-2-octaprenylphenol" RELATED [ChEBI:]
synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenyl-6-methoxyphenol" RELATED [KEGG COMPOUND:]
synonym: "2-methoxy-6-(all-trans-octaprenyl)phenol" EXACT [UniProt:]
synonym: "C47H72O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MARGKPIMNMASKJ-CMAXTTDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62731

[Term]
id: CHEBI:25399
name: cresol
synonym: "Kresole" RELATED [ChemIDplus:]
synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxymethylbenzene" RELATED [ChemIDplus:]
synonym: "hydroxytoluene" RELATED [ChEBI:]
synonym: "Kresol" RELATED [ChEBI:]
synonym: "cresylic acid" RELATED [ChemIDplus:]
synonym: "cresols" RELATED [ChemIDplus:]
synonym: "Hydroxytoluole" RELATED [ChemIDplus:]
synonym: "mixed cresols" RELATED [ChemIDplus:]
synonym: "acide cresylique" RELATED [ChEBI:]
synonym: "cresol" EXACT [ChEBI:]
synonym: "C7H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24751
is_a: CHEBI:33853

[Term]
id: CHEBI:17231
name: m-cresol
alt_id: CHEBI:11771
alt_id: CHEBI:1476
alt_id: CHEBI:19988
alt_id: CHEBI:41602
def: "A cresol that has formula C7H8O." []
synonym: "metacresol" RELATED [ChemIDplus:]
synonym: "m-Kresol" RELATED [NIST Chemistry WebBook:]
synonym: "m-methylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "meta-cresol" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxy-3-methylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "m-Cresol" EXACT [KEGG COMPOUND:]
synonym: "3-Cresol" RELATED [KEGG COMPOUND:]
synonym: "M-CRESOL" EXACT [PDBeChem:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25399

[Term]
id: CHEBI:38683
name: 4-nitro-m-cresol
def: "A C-nitro compound in which the nitro group is attached at C-4 of m-cresol." []
synonym: "5-Hydroxy-2-nitrotoluene" RELATED [ChemIDplus:]
synonym: "3-methyl-4-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitro-5-hydroxytoluene" RELATED [ChemIDplus:]
synonym: "4-Nitro-3-cresol" RELATED [ChemIDplus:]
synonym: "4-Nitro-5-methylphenol" RELATED [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(O)ccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIIZYNQECPTVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:17847
name: p-cresol
alt_id: CHEBI:1816
alt_id: CHEBI:20352
alt_id: CHEBI:11981
alt_id: CHEBI:44726
def: "A cresol that has formula C7H8O." []
synonym: "paracresol" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxy-4-methylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "p-Kresol" RELATED [NIST Chemistry WebBook:]
synonym: "p-tolyl alcohol" RELATED [ChemIDplus:]
synonym: "4-Hydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "4-Cresol" RELATED [KEGG COMPOUND:]
synonym: "p-Cresol" EXACT [KEGG COMPOUND:]
synonym: "P-CRESOL" EXACT [PDBeChem:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25399

[Term]
id: CHEBI:28054
name: o-cresol
alt_id: CHEBI:25617
alt_id: CHEBI:10609
def: "A cresol that has formula C7H8O." []
synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1-methylbenzene" RELATED [ChemIDplus:]
synonym: "orthocresol" RELATED [ChemIDplus:]
synonym: "1-hydroxy-2-methylbenzene" RELATED [ChemIDplus:]
synonym: "o-Kresol" RELATED [NIST Chemistry WebBook:]
synonym: "2-cresol" RELATED [ChemIDplus:]
synonym: "2-hydroxytoluene" RELATED [ChemIDplus:]
synonym: "o-cresylic acid" RELATED [ChemIDplus:]
synonym: "ortho-cresol" RELATED [ChemIDplus:]
synonym: "2-Hydroxytoluene" RELATED [KEGG COMPOUND:]
synonym: "o-Methylphenol" RELATED [KEGG COMPOUND:]
synonym: "o-Cresol" EXACT [KEGG COMPOUND:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25399

[Term]
id: CHEBI:38487
name: 2-[(ethylsulfanyl)methyl]phenol
def: "An alkyl sulfide that has formula C9H12OS." []
synonym: "Ethyl 2-hydroxybenzyl sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "2-[(ethylsulfanyl)methyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(ethylthio)methyl]phenol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-(Ethylthio)-o-cresol" RELATED [ChemIDplus:]
synonym: "C9H12OS" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZBBPVLBIUUYRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22327

[Term]
id: CHEBI:39349
name: 4,6-dinitro-o-cresol
def: "A dinitrophenol acaricide that has formula C7H6N2O5." []
synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNOC" RELATED [ChemIDplus:]
synonym: "6-methyl-2,4-dinitrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "4,6-dinitro-o-cresol" EXACT [NIST Chemistry WebBook:]
synonym: "3,5-dinitro-2-hydroxytoluene" RELATED [ChemIDplus:]
synonym: "Antinonnin" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6N2O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXVONLUNISGICL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39363

[Term]
id: CHEBI:22901
name: bisphenol
def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone)." []
synonym: "bisphenols" RELATED [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:22931
name: bromobisphenol
is_a: CHEBI:22926
is_a: CHEBI:22901

[Term]
id: CHEBI:33217
name: 3,3',5,5'-tetrabromobisphenol A
alt_id: CHEBI:19864
alt_id: CHEBI:32196
def: "A bromobisphenol that has formula C15H12Br4O2." []
synonym: "2,2',6,6'-Tetrabromobisphenol A" RELATED [ChemIDplus:]
synonym: "4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane" RELATED [ChemIDplus:]
synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" RELATED [ChemIDplus:]
synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" RELATED [ChemIDplus:]
synonym: "Tetrabromobisphenol A" RELATED [KEGG COMPOUND:]
synonym: "3,3',5,5'-Tetrabromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H12Br4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEORPZCZECFIRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22931

[Term]
id: CHEBI:33218
name: 3,3',5-tribromobisphenol A
alt_id: CHEBI:32257
alt_id: CHEBI:19865
def: "A bromobisphenol that has formula C15H13Br3O2." []
synonym: "2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol" RELATED [ChemIDplus:]
synonym: "2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',5-Tribromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "Tribromobisphenol A" RELATED [KEGG COMPOUND:]
synonym: "C15H13Br3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYBOEVJIVYIEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22931

[Term]
id: CHEBI:33220
name: 3-monobromobisphenol A
alt_id: CHEBI:31863
alt_id: CHEBI:20143
def: "A bromobisphenol that has formula C15H15BrO2." []
synonym: "5-Monobromobisphenol A" RELATED [UM-BBD:]
synonym: "2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:]
synonym: "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monobromobisphenol A" RELATED [KEGG COMPOUND:]
synonym: "3-Monobromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H15BrO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VENULINRALIKKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22931

[Term]
id: CHEBI:23685
name: dibromobisphenol
is_a: CHEBI:22931

[Term]
id: CHEBI:33219
name: 3,3'-dibromobisphenol A
alt_id: CHEBI:19866
alt_id: CHEBI:31478
def: "A dibromobisphenol that has formula C15H14Br2O2." []
synonym: "4,4'-(propane-2,2-diyl)bis(2-bromophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:]
synonym: "Dibromobisphenol A" RELATED [KEGG COMPOUND:]
synonym: "3,3'-Dibromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H14Br2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKNCVRMXCLUOJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23685

[Term]
id: CHEBI:33216
name: bisphenol A
alt_id: CHEBI:31295
alt_id: CHEBI:47094
alt_id: CHEBI:22900
def: "A bisphenol that has formula C15H16O2." []
synonym: "2,2-Di(4-phenylol)propane" RELATED [ChemIDplus:]
synonym: "4,4'-Bisphenol A" RELATED [ChemIDplus:]
synonym: "2,2-Di(4-hydroxyphenyl)propane" RELATED [ChemIDplus:]
synonym: "2,2-Bis(p-hydroxyphenyl)propane" RELATED [ChemIDplus:]
synonym: "4,4'-(1-Methylethylidene)bisphenol" RELATED [ChemIDplus:]
synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Isopropylidenediphenol" RELATED [ChemIDplus:]
synonym: "bisphenol A" EXACT [UniProt:]
synonym: "2,2-Bis(4-Hydroxyphenyl)propane" RELATED [KEGG COMPOUND:]
synonym: "Bisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22901

[Term]
id: CHEBI:31133
name: 5-hydroxybisphenol A
def: "A bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge." []
synonym: "catechol-BPA" RELATED [ChEBI:]
synonym: "4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol" RELATED [IUPAC:]
synonym: "5-Hydroxybisphenol A" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxybisphenol" RELATED [KEGG COMPOUND:]
synonym: "BPAcatechol" RELATED [KEGG COMPOUND:]
synonym: "4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "BPA catechol" RELATED [ChEBI:]
synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGFAMQHMUSBLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22901

[Term]
id: CHEBI:34025
name: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane
def: "A bisphenol that has formula C14H11Cl3O2." []
synonym: "HPTE" RELATED [KEGG COMPOUND:]
synonym: "1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane" RELATED [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane" RELATED [ChemIDplus:]
synonym: "p,p'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:]
synonym: "2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:]
synonym: "4,4'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:]
synonym: "1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:]
synonym: "Hydroxychlor" RELATED [ChemIDplus:]
synonym: "p,p'-Hydroxy-DDT" RELATED [KEGG COMPOUND:]
synonym: "1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:]
synonym: "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-HO-DDT" RELATED [ChemIDplus:]
synonym: "2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:]
synonym: "C14H11Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUGDILGOLSSKNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22901

[Term]
id: CHEBI:28591
name: guaiacol
alt_id: CHEBI:24434
alt_id: CHEBI:5549
def: "A compound made up of a phenol base with a methoxy substituent ortho to the hydroxy group." []
synonym: "2-Hydroxyanisole" RELATED [ChemIDplus:]
synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus:]
synonym: "Catechol monomethyl ether" RELATED [KEGG COMPOUND:]
synonym: "Guaiacol" EXACT [KEGG COMPOUND:]
synonym: "o-Methoxyphenol" RELATED [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:18224
name: isoeugenol
alt_id: CHEBI:6007
alt_id: CHEBI:14466
def: "An isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group." []
synonym: "3-Methoxy-4-hydroxypropenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propenylguaiacol" RELATED [NIST Chemistry WebBook:]
synonym: "4-Propenylguaiacol" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-3-methoxypropenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:]
synonym: "Isoeugenol" EXACT [KEGG COMPOUND:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C=CC)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:50543
name: cis-isoeugenol
def: "An isoeugenol that has formula C10H12O2." []
synonym: "(Z)-Isoeugenol" RELATED [ChemIDplus:]
synonym: "2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-Eugenol 1" RELATED [NIST Chemistry WebBook:]
synonym: "Isoeugenol (II)" RELATED [NIST Chemistry WebBook:]
synonym: "cis-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:]
synonym: "Isoeugenol cis-form" RELATED [ChemIDplus:]
synonym: "(Z)-2-methoxy-4-propenylphenol" RELATED [NIST Chemistry WebBook:]
synonym: "cis-4-Propenylguaiacol" RELATED [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc(\\C=C/C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18224

[Term]
id: CHEBI:50545
name: trans-isoeugenol
def: "An isoeugenol that has formula C10H12O2." []
synonym: "Isoeugenol E" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoeugenol trans-form" RELATED [ChemIDplus:]
synonym: "iso-Eugenol 2" RELATED [NIST Chemistry WebBook:]
synonym: "Isoeugenol Z" RELATED [NIST Chemistry WebBook:]
synonym: "trans-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:]
synonym: "Isoeugenol (I)" RELATED [NIST Chemistry WebBook:]
synonym: "trans-p-Propenylquaiacol" RELATED [ChemIDplus:]
synonym: "trans-2-methoxy-4-(1-propenyl)phenol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc(\\C=C\\C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18224

[Term]
id: CHEBI:59077
name: 6-methylisoeugenol
def: "An isoeugenol derivative carrying a 6-methyl substituent." []
synonym: "2-methoxy-6-methyl-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methoxy-6-methyl-4-(1-propen-1-yl)phenol" RELATED [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC)cc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNRFSDIWIBKOKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59078
name: 5-methylisoeugenol
def: "An isoeugenol derivative carrying a 5-methyl substituent." []
synonym: "2-methoxy-5-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC)c(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROPDJRAWLOUVFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59083
name: 3-methylisoeugenol
def: "An isoeugenol derivative carrying a 3-methyl substituent." []
synonym: "2-methoxy-3-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl isoeugenol" RELATED [ChEBI:]
synonym: "2-methoxy-3-methyl-4-(prop-1-enyl)phenol" RELATED [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)ccc(C=CC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHZIHDLTDXMWGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:4917
name: eugenol
def: "A guaiacol with an allyl chain substituted para to the hydroxy group." []
synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [ChEBI:]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus:]
synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caryophyllic acid" RELATED [ChemIDplus:]
synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [ChEBI:]
synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [ChemIDplus:]
synonym: "p-Allylguaiacol" RELATED [ChemIDplus:]
synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-5-allylanisole" RELATED [NIST Chemistry WebBook:]
synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [ChemIDplus:]
synonym: "4-allyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,4-Eugenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-Allylcatechol-2-methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [ChEBI:]
synonym: "2-Methoxy-4-allylphenol" RELATED [ChemIDplus:]
synonym: "Eugenic acid" RELATED [ChemIDplus:]
synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [ChemIDplus:]
synonym: "Allylguaiacol" RELATED [ChemIDplus:]
synonym: "p-Eugenol" RELATED [ChemIDplus:]
synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [ChemIDplus:]
synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [ChemIDplus:]
synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [ChemIDplus:]
synonym: "4-Allylguaiacol" RELATED [ChemIDplus:]
synonym: "Eugenol" EXACT [KEGG COMPOUND:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:4918
name: O-methyleugenol
def: "A phenylpropanoid that has formula C11H14O2." []
synonym: "Methyleugenol" RELATED [ChemIDplus:]
synonym: "Eugenol methyl ether" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" RELATED [ChemIDplus:]
synonym: "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Methyleugenol" EXACT [KEGG COMPOUND:]
synonym: "Methyl eugenol" RELATED [ChemIDplus:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC=C)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59060
name: 6-methyleugenol
def: "A phenylpropanoid consisting of eugenol having a methyl substituent at the 6-position." []
synonym: "2-methoxy-4-allyl-6-methylphenol" RELATED [ChEBI:]
synonym: "6-methyl-eugenol" RELATED [ChEBI:]
synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:]
synonym: "4-allyl-6-methylguaiacol" RELATED [ChEBI:]
synonym: "4-allyl-2-methoxy-6-methyl-phenol" RELATED [ChEBI:]
synonym: "2-methoxy-6-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:]
synonym: "4-allyl-2-methoxy-6-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-methoxy-o-methyl-p-allylphenol" RELATED [ChEBI:]
synonym: "5-allyl-2-hydroxy-3-methylanisole" RELATED [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CC=C)cc(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HROZLGRKFUCIJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59072
name: 5-methyleugenol
def: "A phenylpropanoid consisting of eugenol having a methyl substituent at the 5-position." []
synonym: "2-methoxy-5-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:]
synonym: "4-allyl-2-methoxy-5-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-4-methyl-5-allylanisole" RELATED [ChEBI:]
synonym: "5-allyl-4-methylguaiacol" RELATED [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CC=C)c(C)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRLAAFZPUZEKGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59074
name: 3-methyleugenol
def: "A derivative of eugenol carrying a methyl substituent at the 3-position." []
synonym: "2-hydroxy-6-methyl-5-allylanisole" RELATED [ChEBI:]
synonym: "o-methoxy-m-methyl-p-allylphenol" RELATED [ChEBI:]
synonym: "4-allyl-2-methoxy-3-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-allyl-2-methoxy-3-methyl-phenol" RELATED [ChEBI:]
synonym: "2-methoxy-3-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)ccc(CC=C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJDXXCWZGWECKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:59096
name: 3,5,6-trimethyleugenol
def: "A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6." []
synonym: "4-allyl-2-methoxy-3,5,6-trimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)c(CC=C)c(C)c(C)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCZLUDBAJRRTKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:53650
name: guaiacylglycerol-beta-guaiacyl ether
def: "A compound in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage." []
synonym: "GGBGE" RELATED [ChemIDplus:]
synonym: "Guaiacylglycerol-beta-O-4-guaiacyl ether" RELATED [ChemIDplus:]
synonym: "1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:]
synonym: "1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-Methoxyphenoxy)-3-(3-methoxy-4-hydroxyphenyl)propane-1,3-diol" RELATED [ChEBI:]
synonym: "2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol" RELATED [ChEBI:]
synonym: "GGGE" RELATED [ChEBI:]
synonym: "1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:]
synonym: "C17H20O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPZSOILKWHVNNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24353

[Term]
id: CHEBI:59100
name: 9,9,9-trimethylisoeugenol
def: "A derivative of isoeugenol with three methyl substituents at position 9." []
synonym: "4-[(1E)-3,3-dimethylbut-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C\\C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVIWFSVMUOTIZ-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:25562
name: nitrophenol
is_a: CHEBI:33853

[Term]
id: CHEBI:39352
name: dinitrophenol
synonym: "dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25562

[Term]
id: CHEBI:42017
name: 2,4-dinitrophenol
alt_id: CHEBI:42013
alt_id: CHEBI:918
def: "A dinitrophenol having the nitro groups at the 2- and 4-positions." []
synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-DNP" RELATED [NIST Chemistry WebBook:]
synonym: "1-hydroxy-2,4-dinitrobenzene" RELATED [ChemIDplus:]
synonym: "alpha-dinitrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dinitrophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:39354
name: 2,3-dinitrophenol
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "2,3-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-DNP" RELATED [ChemIDplus:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHKBMNACOMRIAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:40810
name: 2,5-dinitrophenol
alt_id: CHEBI:40806
alt_id: CHEBI:39356
def: "A dinitrophenol having the nitro groups at the 2- and 5-positions." []
synonym: "2,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DNP" RELATED [ChemIDplus:]
synonym: "gamma-dinitrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWEZBKLLMKVIPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:39357
name: 2,6-dinitrophenol
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "dinitro-2,6-phenol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-dinitrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-DNP" RELATED [ChemIDplus:]
synonym: "o-dinitrophenol" RELATED [ChemIDplus:]
synonym: "2,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCRIDWXIBSEOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:39358
name: 3,4-dinitrophenol
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "3,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-DNP" RELATED [ChemIDplus:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKLOLDQYWQAREW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:39360
name: 3,5-dinitrophenol
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "3,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEMBNLWZFIWQFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39352

[Term]
id: CHEBI:39362
name: mononitrophenol
synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "mononitrophenol" EXACT [ChemIDplus:]
synonym: "nitrophenols" RELATED [ChemIDplus:]
synonym: "hydroxynitrobenzenes" RELATED [ChemIDplus:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25562

[Term]
id: CHEBI:16260
name: 2-nitrophenol
alt_id: CHEBI:11631
alt_id: CHEBI:1225
alt_id: CHEBI:19726
def: "A mononitrophenol having the nitro group at the 2-position." []
synonym: "2-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "o-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-nitrophenol" RELATED [ChemIDplus:]
synonym: "2-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39362
relationship: is_conjugate_acid_of CHEBI:57703

[Term]
id: CHEBI:16836
name: 4-nitrophenol
alt_id: CHEBI:20457
alt_id: CHEBI:1913
alt_id: CHEBI:44390
alt_id: CHEBI:12034
def: "A mononitrophenol having the nitro group placed at the 4-position." []
synonym: "p-hydroxynitrobenzene" RELATED [ChemIDplus:]
synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "paranitrophenol" RELATED [ChemIDplus:]
synonym: "p-Nitrophenol" RELATED [KEGG COMPOUND:]
synonym: "PNP" RELATED [KEGG COMPOUND:]
synonym: "Niphen" RELATED [KEGG COMPOUND:]
synonym: "4-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:]
synonym: "P-NITROPHENOL" RELATED [PDBeChem:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39362
relationship: is_conjugate_acid_of CHEBI:57917

[Term]
id: CHEBI:508
name: 1,2-epoxy-3-(4-nitrophenoxy)propane
def: "An epoxide that has formula C9H9NO4." []
synonym: "2-[(4-nitrophenoxy)methyl]oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycidyl 4-nitrophenyl ether" RELATED [ChemIDplus:]
synonym: "EPNP" RELATED [KEGG COMPOUND:]
synonym: "p-Nitrophenyl glycidyl ether" RELATED [ChemIDplus:]
synonym: "1,2-Epoxy-3-(4'-nitrophenoxy)propane" RELATED [ChemIDplus:]
synonym: "1,2-Epoxy-3-(p-Nitrophenoxy)propane" RELATED [KEGG COMPOUND:]
synonym: "Nitrophenyl glycidyl ether" RELATED [ChemIDplus:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(OCC2CO2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIGOBKNDYAZTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:34346
name: 3-nitrophenol
def: "A mononitrophenol that has formula C6H5NO3." []
synonym: "m-nitrophenol" RELATED [ChemIDplus:]
synonym: "1-hydroxy-3-nitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "3-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "meta-nitrophenol" RELATED [NIST Chemistry WebBook:]
synonym: "3-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxynitrobenzene" RELATED [ChemIDplus:]
synonym: "m-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTZZCYNQPHTPPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39362

[Term]
id: CHEBI:15882
name: phenol
alt_id: CHEBI:8071
alt_id: CHEBI:25966
alt_id: CHEBI:43543
alt_id: CHEBI:14777
def: "An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols." []
synonym: "Karbolsaeure" RELATED [ChEBI:]
synonym: "acide phenique" RELATED [ChEBI:]
synonym: "acide carbolique" RELATED [NIST Chemistry WebBook:]
synonym: "Carbolsaeure" RELATED [ChEBI:]
synonym: "PhOH" RELATED [ChemIDplus:]
synonym: "Phenic acid" RELATED [HMDB:]
synonym: "Phenylic alcohol" RELATED [HMDB:]
synonym: "phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbolic acid" RELATED [NIST Chemistry WebBook:]
synonym: "phenol" EXACT [ChEBI:]
synonym: "Oxybenzene" RELATED [HMDB:]
synonym: "Benzenol" RELATED [KEGG COMPOUND:]
synonym: "Hydroxybenzene" RELATED [KEGG COMPOUND:]
synonym: "Phenic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenylic acid" RELATED [KEGG COMPOUND:]
synonym: "Phenol" EXACT [KEGG COMPOUND:]
synonym: "PHENOL" EXACT [PDBeChem:]
synonym: "C6H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:50526
is_a: CHEBI:33853

[Term]
id: CHEBI:46149
name: picric acid
alt_id: CHEBI:32972
alt_id: CHEBI:46148
def: "A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions." []
synonym: "2-hydroxy-1,3,5-trinitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "acide picrique" RELATED [ChemIDplus:]
synonym: "Pikrinsaeure" RELATED [ChemIDplus:]
synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PICRIC ACID" EXACT [PDBeChem:]
synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXNIZHLAWKMVMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:59049
name: 2,3,6-trinitrophenol
def: "Phenol substituted with nitro groups at both ortho-positions and at the meta-position." []
synonym: "2,3,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPOHJPYGIYINKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:955
name: 2,6-dimethoxyphenol
def: "A dimethoxybenzene that has formula C8H10O3." []
synonym: "2,6-Dimethoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1,3-dimethoxybenzene" RELATED [ChemIDplus:]
synonym: "1,3-di-O-methylpyrogallol" RELATED [ChemIDplus:]
synonym: "1,3-dimethoxy-2-hydroxybenzene" RELATED [ChemIDplus:]
synonym: "Pyrogallol 1,3-dimethyl ether" RELATED [KEGG COMPOUND:]
synonym: "1,3-dimethyl pyrogallate" RELATED [NIST Chemistry WebBook:]
synonym: "Syringol" RELATED [ChemIDplus:]
synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(OC)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33853
is_a: CHEBI:51681

[Term]
id: CHEBI:33823
name: enol
def: "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H)." []
synonym: "enols" RELATED [ChEBI:]
synonym: "alkenols" RELATED [IUPAC:]
synonym: "enols" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol" EXACT [IUPAC:]
synonym: "O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33822

[Term]
id: CHEBI:38961
name: 1-phenylethenol
def: "An enol that has formula C8H8O." []
synonym: "1-phenylethenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "OC(=C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEIIEWOTAHXGKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:27452
is_a: CHEBI:33823

[Term]
id: CHEBI:33824
name: ynol
def: "Alk-1-yn-1-ols, RC#COH; tautomeric with ketenes RCH=C=O." []
synonym: "ynols" EXACT IUPAC_NAME [IUPAC:]
synonym: "ynols" RELATED [ChEBI:]
synonym: "alk-1-yn-1-ols" RELATED [IUPAC:]
synonym: "ynol" EXACT [IUPAC:]
synonym: "OC#C[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33822

[Term]
id: CHEBI:26195
name: polyphenol
def: "Any of the group of vegetable chemical substances, characterized by the presence of more than one phenolic group." []
synonym: "polyphenols" RELATED [ChEBI:]
is_a: CHEBI:33822

[Term]
id: CHEBI:25179
name: melanin
alt_id: CHEBI:6727
is_a: CHEBI:26195

[Term]
id: CHEBI:23055
name: catechol melanin
is_a: CHEBI:25179

[Term]
id: CHEBI:24009
name: eumelanin
is_a: CHEBI:25179

[Term]
id: CHEBI:26848
name: tannin
def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." []
is_a: CHEBI:26195

[Term]
id: CHEBI:26267
name: proanthocyanidin
synonym: "proanthocyanidins" RELATED [ChEBI:]
is_a: CHEBI:26848
is_a: CHEBI:38673

[Term]
id: CHEBI:28472
name: proanthocyanidin A2
alt_id: CHEBI:26266
alt_id: CHEBI:8425
is_a: CHEBI:26267

[Term]
id: CHEBI:16112
name: chlorogenic acid
alt_id: CHEBI:3625
alt_id: CHEBI:13972
alt_id: CHEBI:23145
def: "A tannin that has formula C16H18O9." []
synonym: "3-O-Caffeoylquinic acid" RELATED [ChemIDplus:]
synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" RELATED [ChemIDplus:]
synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" RELATED [ChemIDplus:]
synonym: "3-Caffeoylquinic acid" RELATED [ChemIDplus:]
synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorogenate" RELATED [KEGG COMPOUND:]
synonym: "Chlorogenic acid" EXACT [KEGG COMPOUND:]
synonym: "[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [ChEBI:]
synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57644
is_a: CHEBI:26848

[Term]
id: CHEBI:23909
name: ellagitannin
def: "A form of tannin produced from ellagic acid. Ellagitannins are glucosides which are readily hydrolysed by water to regenerate ellagic acid when the plants are eaten." []
synonym: "ellagitannins" RELATED [ChEBI:]
is_a: CHEBI:26848

[Term]
id: CHEBI:3884
name: corilagin
def: "An ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core." []
synonym: "Corilagin" EXACT [KEGG COMPOUND:]
synonym: "(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)" RELATED [ChEBI:]
synonym: "3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "gallotannin" RELATED [ChEBI:]
synonym: "1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "C27H22O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUSDEZXZIZRFGC-XIGLUPEJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23909

[Term]
id: CHEBI:24182
name: gallotannin
is_a: CHEBI:26848

[Term]
id: CHEBI:581177
name: agrimoniin
alt_id: CHEBI:583079
alt_id: CHEBI:2517
def: "A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1." []
synonym: "C82H54O52" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZAFROBDXRJYTQ-JVEQELPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26848

[Term]
id: CHEBI:28584
name: gossypol
alt_id: CHEBI:24427
alt_id: CHEBI:5526
is_a: CHEBI:26195

[Term]
id: CHEBI:33692
name: hydrides
def: "Hydrides are chemical compounds of hydrogen with other chemical elements." []
is_a: CHEBI:33608
is_a: CHEBI:37577

[Term]
id: CHEBI:37175
name: organic hydride
synonym: "organic hydrides" RELATED [ChEBI:]
is_a: CHEBI:33692

[Term]
id: CHEBI:33245
name: organic fundamental parent
def: "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system." []
synonym: "organic fundamental parents" RELATED [ChEBI:]
synonym: "organic parent hydrides" RELATED [ChEBI:]
is_a: CHEBI:50860
is_a: CHEBI:37175

[Term]
id: CHEBI:24632
name: hydrocarbon
def: "A compound consisting of carbon and hydrogen only." []
synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "hidrocarburos" RELATED [IUPAC:]
synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC:]
synonym: "hidrocarburo" RELATED [IUPAC:]
synonym: "Kohlenwasserstoff" RELATED [ChEBI:]
synonym: "hydrocarbure" RELATED [IUPAC:]
synonym: "Kohlenwasserstoffe" RELATED [ChEBI:]
is_a: CHEBI:33245

[Term]
id: CHEBI:18310
name: alkane
alt_id: CHEBI:13435
alt_id: CHEBI:2576
alt_id: CHEBI:22317
def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." []
synonym: "alcanes" RELATED [IUPAC:]
synonym: "alcanos" RELATED [IUPAC:]
synonym: "alcane" RELATED [IUPAC:]
synonym: "alcano" RELATED [IUPAC:]
synonym: "RH" RELATED [KEGG COMPOUND:]
synonym: "Alkane" EXACT [KEGG COMPOUND:]
synonym: "alkane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alkan" RELATED [ChEBI:]
is_a: CHEBI:24632
is_a: CHEBI:33653

[Term]
id: CHEBI:62805
name: isooctane
def: "An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4." []
synonym: "iso-octane" RELATED [ChEBI:]
synonym: "2,2,4-trimethylpentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutyltrimethylmethane" RELATED [ChemIDplus:]
synonym: "(CH3)2CHCH2C(CH3)3" RELATED [NIST Chemistry WebBook:]
synonym: "C8H18" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHTMVDHEPJAVLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:16148
name: heptadecane
alt_id: CHEBI:24511
alt_id: CHEBI:14393
alt_id: CHEBI:5671
def: "An alkane that has formula C17H36." []
synonym: "CH3-[CH2]15-CH3" RELATED [IUPAC:]
synonym: "Heptadekan" RELATED [ChEBI:]
synonym: "heptadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-heptadecane" RELATED [NIST Chemistry WebBook:]
synonym: "Heptadecane" EXACT [KEGG COMPOUND:]
synonym: "C17H36" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32925
name: margaryl group
synonym: "CH3-[CH2]16-" RELATED [IUPAC:]
synonym: "margaryl" RELATED [ChEBI:]
synonym: "heptadecan-1-yl" RELATED [ChEBI:]
synonym: "heptadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H35" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:16183
name: methane
alt_id: CHEBI:25220
alt_id: CHEBI:14585
alt_id: CHEBI:6811
def: "A mononuclear parent hydride that has formula CH4." []
synonym: "methane" EXACT [ChEBI:]
synonym: "CH4" RELATED [IUPAC:]
synonym: "metano" RELATED [ChEBI:]
synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "marsh gas" RELATED [NIST Chemistry WebBook:]
synonym: "Methan" RELATED [ChEBI:]
synonym: "methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl hydride" RELATED [ChemIDplus:]
synonym: "Methane" EXACT [KEGG COMPOUND:]
synonym: "CH4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4/h1H4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176
relationship: is_conjugate_acid_of CHEBI:29438
is_a: CHEBI:18310

[Term]
id: CHEBI:32875
name: methyl group
alt_id: CHEBI:2449
alt_id: CHEBI:25252
alt_id: CHEBI:48801
alt_id: CHEBI:25251
synonym: "Methylgruppe" RELATED [ChEBI:]
synonym: "group methyle" RELATED [ChEBI:]
synonym: "alanine side-chain" RELATED [ChEBI:]
synonym: "grupo metilo" RELATED [ChEBI:]
synonym: "METHYL GROUP" EXACT [PDBeChem:]
synonym: "-CH3" RELATED [IUPAC:]
synonym: "-Me" RELATED [IUPAC:]
synonym: "methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-" RELATED [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325
is_a: CHEBI:22323

[Term]
id: CHEBI:30039
name: methanetetrayl group
synonym: "methanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">C<" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30040
name: methanediylidene group
synonym: "methanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=C=" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29432
name: methanylylidene group
synonym: "mu-methanylylidene" RELATED [IUPAC:]
synonym: "methanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methine" RELATED [IUPAC:]
synonym: "methyne" RELATED [JCBN:]
synonym: "-CH=" RELATED [IUPAC:]
synonym: "methene" RELATED [ChEBI:]
synonym: "CH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:29433
name: methanetriyl group
synonym: "mu3-methanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">CH-" RELATED [ChEBI:]
synonym: "-CH<" RELATED [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:50728
name: methylene group
alt_id: CHEBI:29359
alt_id: CHEBI:48800
alt_id: CHEBI:52580
synonym: "one carbon unit" RELATED [ChEBI:]
synonym: "methanediyl" RELATED [IUPAC:]
synonym: "metileno" RELATED [ChEBI:]
synonym: "Methylengruppe" RELATED [ChEBI:]
synonym: "methylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene" RELATED [IUPAC:]
synonym: "Methylen" RELATED [ChEBI:]
synonym: ">CH2" RELATED [IUPAC:]
synonym: "methano" RELATED [IUPAC:]
synonym: "-CH2-" RELATED [IUPAC:]
synonym: "METHYLENE GROUP" EXACT [PDBeChem:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33471

[Term]
id: CHEBI:29358
name: methylidene group
synonym: "=CH2" RELATED [IUPAC:]
synonym: "methanylidene" RELATED [IUPAC:]
synonym: "methylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene" RELATED [ChEBI:]
synonym: "CH2=" RELATED [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333

[Term]
id: CHEBI:29429
name: methylidyne group
synonym: "methylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#CH" RELATED [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33474

[Term]
id: CHEBI:39279
name: halomethane
synonym: "halomethane" EXACT [ChEBI:]
synonym: "halomethanes" RELATED [ChEBI:]
is_a: CHEBI:24469
relationship: has_parent_hydride CHEBI:16183

[Term]
id: CHEBI:23148
name: chloromethanes
is_a: CHEBI:23128
is_a: CHEBI:39279

[Term]
id: CHEBI:27385
name: tetrachloromethane
alt_id: CHEBI:23015
alt_id: CHEBI:3400
def: "A chloromethane that has formula CCl4." []
synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrachlorkohlenstoff" RELATED [ChEBI:]
synonym: "Tetra" RELATED [ChEBI:]
synonym: "CCl4" RELATED [IUPAC:]
synonym: "tetrachloridocarbon" RELATED [IUPAC:]
synonym: "Tetrachlormethan" RELATED [NIST Chemistry WebBook:]
synonym: "Kohlenstofftetrachlorid" RELATED [ChEBI:]
synonym: "Carbon tetrachloride" RELATED [KEGG COMPOUND:]
synonym: "Tetrachloromethane" EXACT [KEGG COMPOUND:]
synonym: "CCl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZGDMQKNWNREIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39226
is_a: CHEBI:23148

[Term]
id: CHEBI:35255
name: chloroform
alt_id: CHEBI:34628
alt_id: CHEBI:23143
def: "A chloromethane that has formula CHCl3." []
synonym: "1,1,1-trichloromethane" RELATED [ChemIDplus:]
synonym: "chloroforme" RELATED [ChemIDplus:]
synonym: "chloroformium pro narcosi" RELATED [ChEBI:]
synonym: "trichloromethane" RELATED [ChEBI:]
synonym: "Trichlormethan" RELATED [NIST Chemistry WebBook:]
synonym: "Chloroform" EXACT [KEGG COMPOUND:]
synonym: "trichloromethane" RELATED [NIST Chemistry WebBook:]
synonym: "chloroform" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHCl3" RELATED [IUPAC:]
synonym: "CHCl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHCl3/c2-1(3)4/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23148

[Term]
id: CHEBI:30736
name: trichloromethyl group
synonym: "-CCl3" RELATED [IUPAC:]
synonym: "trichloromethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50491

[Term]
id: CHEBI:36014
name: chloromethane
alt_id: CHEBI:25247
alt_id: CHEBI:33185
def: "A methyl halide that has formula CH3Cl." []
synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylchlorid" RELATED [NIST Chemistry WebBook:]
synonym: "monochloromethane" RELATED [ChemIDplus:]
synonym: "MeCl" RELATED [IUPAC:]
synonym: "CH3Cl" RELATED [IUPAC:]
synonym: "methyl chloride" RELATED [ChemIDplus:]
synonym: "methylchloride" RELATED [ChemIDplus:]
synonym: "CH3Cl" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])([H])Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3Cl/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEHMKBQYUWJMIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25253
is_a: CHEBI:23148

[Term]
id: CHEBI:15767
name: dichloromethane
alt_id: CHEBI:23701
alt_id: CHEBI:4504
alt_id: CHEBI:14139
def: "A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea." []
synonym: "methane dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "dichloromethane" EXACT [ChEBI:]
synonym: "chlorure de methylene" RELATED [ChemIDplus:]
synonym: "methylene bichloride" RELATED [NIST Chemistry WebBook:]
synonym: "DCM" RELATED [NIST Chemistry WebBook:]
synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlormethan" RELATED [ChEBI:]
synonym: "Methylenchlorid" RELATED [ChEBI:]
synonym: "Methylene dichloride" RELATED [KEGG COMPOUND:]
synonym: "Methylene chloride" RELATED [KEGG COMPOUND:]
synonym: "Dichloromethane" EXACT [KEGG COMPOUND:]
synonym: "CH2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2Cl2/c2-1-3/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23148

[Term]
id: CHEBI:39278
name: bromomethanes
is_a: CHEBI:22929
is_a: CHEBI:39279

[Term]
id: CHEBI:39275
name: bromomethane
def: "A methyl halide that has formula CH3Br." []
synonym: "monobromomethane" RELATED [ChemIDplus:]
synonym: "MeBr" RELATED [IUPAC:]
synonym: "BROMOMETHANE" EXACT [PDBeChem:]
synonym: "CH3Br" RELATED [IUPAC:]
synonym: "Monobrommethan" RELATED [ChEBI:]
synonym: "Embafume" RELATED [ChemIDplus:]
synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylbromid" RELATED [NIST Chemistry WebBook:]
synonym: "Brommethan" RELATED [ChEBI:]
synonym: "methyl bromide" RELATED [NIST Chemistry WebBook:]
synonym: "CH3Br" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3Br/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25253
is_a: CHEBI:39278

[Term]
id: CHEBI:38682
name: bromoform
alt_id: CHEBI:49730
alt_id: CHEBI:29363
alt_id: CHEBI:34592
def: "A bromomethane that has formula CHBr3." []
synonym: "methyl tribromide" RELATED [ChemIDplus:]
synonym: "Tribrommethan" RELATED [NIST Chemistry WebBook:]
synonym: "TRIBROMOMETHANE" RELATED [PDBeChem:]
synonym: "CHBr3" RELATED [IUPAC:]
synonym: "bromoform" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tribromomethane" RELATED [KEGG COMPOUND:]
synonym: "Bromoform" EXACT [KEGG COMPOUND:]
synonym: "CHBr3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHBr3/c2-1(3)4/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39278

[Term]
id: CHEBI:47077
name: dibromomethane
def: "A bromomethane that has formula CH2Br2." []
synonym: "methylene dibromide" RELATED [NIST Chemistry WebBook:]
synonym: "Methylenbromid" RELATED [ChEBI:]
synonym: "DIBROMOMETHANE" EXACT [PDBeChem:]
synonym: "Dibrommethan" RELATED [ChEBI:]
synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene bromide" RELATED [ChemIDplus:]
synonym: "CH2Br2" RELATED [NIST Chemistry WebBook:]
synonym: "CH2Br2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2Br2/c2-1-3/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39278

[Term]
id: CHEBI:47875
name: tetrabromomethane
def: "A bromomethane that has formula CBr4." []
synonym: "Tetrabromkohlenstoff" RELATED [ChEBI:]
synonym: "methane tetrabromide" RELATED [NIST Chemistry WebBook:]
synonym: "tetrabromidocarbon" RELATED [IUPAC:]
synonym: "Tetrabrommethan" RELATED [ChEBI:]
synonym: "CBr4" RELATED [IUPAC:]
synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon tetrabromide" RELATED [ChemIDplus:]
synonym: "Kohlenstofftetrabromid" RELATED [ChEBI:]
synonym: "carbon bromide" RELATED [NIST Chemistry WebBook:]
synonym: "CBr4" RELATED FORMULA [ChEBI:]
synonym: "BrC(Br)(Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CBr4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJUGFYREWKUQJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39278

[Term]
id: CHEBI:39281
name: fluoromethanes
is_a: CHEBI:39279
is_a: CHEBI:37143

[Term]
id: CHEBI:28826
name: fluoromethane
alt_id: CHEBI:25250
alt_id: CHEBI:5117
def: "A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom." []
synonym: "Methylfluorid" RELATED [ChEBI:]
synonym: "fluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monofluormethan" RELATED [ChEBI:]
synonym: "MeF" RELATED [IUPAC:]
synonym: "CH3F" RELATED [IUPAC:]
synonym: "Freon 41" RELATED [UM-BBD:]
synonym: "Fluormethan" RELATED [ChEBI:]
synonym: "Methyl fluoride" RELATED [KEGG COMPOUND:]
synonym: "Fluoromethane" EXACT [KEGG COMPOUND:]
synonym: "CH3F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])([H])F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3F/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24067
is_a: CHEBI:37143
is_a: CHEBI:39281
is_a: CHEBI:25253

[Term]
id: CHEBI:38825
name: tetrafluoromethane
def: "A fluoromethane that has formula CF4." []
synonym: "tetrafluorocarbon" RELATED [ChemIDplus:]
synonym: "Tetrafluorkohlenstoff" RELATED [ChEBI:]
synonym: "Tetrafluormethan" RELATED [ChEBI:]
synonym: "Halon 14" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoromethane" RELATED [NIST Chemistry WebBook:]
synonym: "carbon tetrafluoride" RELATED [ChemIDplus:]
synonym: "CF4" RELATED [IUPAC:]
synonym: "tetrafluoridocarbon" RELATED [IUPAC:]
synonym: "Freon 14" RELATED [NIST Chemistry WebBook:]
synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF4" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CF4/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXEYQDLBPFQVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
is_a: CHEBI:39281

[Term]
id: CHEBI:50127
name: trifluoromethyl group
synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CF3" RELATED [IUPAC:]
synonym: "CF3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50491

[Term]
id: CHEBI:41550
name: fluoroform
alt_id: CHEBI:24073
alt_id: CHEBI:41543
def: "A fluoromethane that has formula CHF3." []
synonym: "Freon 23" RELATED [ChemIDplus:]
synonym: "methyl trifluoride" RELATED [NIST Chemistry WebBook:]
synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHF3" RELATED [IUPAC:]
synonym: "Freon F-23" RELATED [NIST Chemistry WebBook:]
synonym: "carbon trifluoride" RELATED [UM-BBD:]
synonym: "TRIFLUOROMETHANE" RELATED [PDBeChem:]
synonym: "CHF3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHF3/c2-1(3)4/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39281

[Term]
id: CHEBI:36810
name: (trifluoromethyl)benzene
def: "A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group." []
synonym: "alpha,alpha,alpha-trifluorotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoromethylbenzene" RELATED [ChemIDplus:]
synonym: "benzotrifluoride" RELATED [ChemIDplus:]
synonym: "PhCF3" RELATED [ChEBI:]
synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylfluoroform" RELATED [NIST Chemistry WebBook:]
synonym: "C6H5CF3" RELATED [ChEBI:]
synonym: "omega-trifluorotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "CF3Ph" RELATED [ChEBI:]
synonym: "C7H5F3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GETTZEONDQJALK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46695

[Term]
id: CHEBI:5118
name: fluoxetine
def: "A benzenoid aromatic compound that has formula C17H18F3NO." []
synonym: "fluoxetine" RELATED INN [KEGG DRUG:]
synonym: "(+-)-N-methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine" RELATED [ChemIDplus:]
synonym: "Prozac" RELATED BRAND_NAME [DrugBank:]
synonym: "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" RELATED [ChemIDplus:]
synonym: "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoxetine" RELATED INN [ChEBI:]
synonym: "fluoxetinum" RELATED INN [ChemIDplus:]
synonym: "fluoxetina" RELATED INN [ChemIDplus:]
synonym: "C17H18F3NO" RELATED FORMULA [KEGG DRUG:]
synonym: "CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:47855
name: difluoromethane
def: "A fluoromethane that has formula CH2F2." []
synonym: "methylene difluoride" RELATED [ChemIDplus:]
synonym: "difluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF2H2" RELATED [ChEBI:]
synonym: "Freon 32" RELATED [ChemIDplus:]
synonym: "methylene fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "CH2F2" RELATED [NIST Chemistry WebBook:]
synonym: "Difluormethan" RELATED [ChEBI:]
synonym: "CH2F2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2F2/c2-1-3/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWRIWBAIICGTTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39281

[Term]
id: CHEBI:52087
name: difluoromethyl group
def: "A group derived from difluoromethane by removal of a hydrogen atom." []
synonym: "-CHF2" RELATED [SUBMITTER:]
synonym: "CHF2-" RELATED [SUBMITTER:]
synonym: "CHF2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50491

[Term]
id: CHEBI:39284
name: iodomethanes
is_a: CHEBI:39279
is_a: CHEBI:37757

[Term]
id: CHEBI:37758
name: iodoform
alt_id: CHEBI:29364
alt_id: CHEBI:31706
def: "An iodomethane that has formula CHI3." []
synonym: "carbon triiodide" RELATED [ChemIDplus:]
synonym: "triiodomethane" RELATED [NIST Chemistry WebBook:]
synonym: "Jodoform" RELATED [NIST Chemistry WebBook:]
synonym: "iodoform" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHI3" RELATED [IUPAC:]
synonym: "CHI3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(I)(I)I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHI3/c2-1(3)4/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKJPEAGHQZHRQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39284

[Term]
id: CHEBI:39282
name: iodomethane
def: "A member of the iodomethanes that has formula CH3I." []
synonym: "methyl iodide" RELATED [ChemIDplus:]
synonym: "Methyliodid" RELATED [ChEBI:]
synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoiodomethane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3I" RELATED [IUPAC:]
synonym: "Methyljodid" RELATED [NIST Chemistry WebBook:]
synonym: "Iodmethan" RELATED [ChEBI:]
synonym: "iodomethane" EXACT [UniProt:]
synonym: "Monoiodmethan" RELATED [ChEBI:]
synonym: "Jod-methan" RELATED [NIST Chemistry WebBook:]
synonym: "MeI" RELATED [IUPAC:]
synonym: "CH3I" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3I/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=INQOMBQAUSQDDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25253
is_a: CHEBI:39284

[Term]
id: CHEBI:34591
name: bromodichloromethane
def: "A halomethane that has formula CHBrCl2." []
synonym: "dichloromonobromomethane" RELATED [NIST Chemistry WebBook:]
synonym: "dichlorobromomethane" RELATED [NIST Chemistry WebBook:]
synonym: "Bromodichloromethane" EXACT [KEGG COMPOUND:]
synonym: "monobromodichloromethane" RELATED [ChemIDplus:]
synonym: "CHBrCl2" RELATED [IUPAC:]
synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHBrCl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)(Cl)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHBrCl2/c2-1(3)4/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39279

[Term]
id: CHEBI:48236
name: trichlorofluoromethane
def: "A halomethane that has formula CCl3F." []
synonym: "trichlorofluorocarbon" RELATED [ChemIDplus:]
synonym: "trichlorofluoromethane" EXACT [ChemIDplus:]
synonym: "monofluorotrichloromethane" RELATED [NIST Chemistry WebBook:]
synonym: "Freon 11" RELATED [ChemIDplus:]
synonym: "trichloromonofluoromethane" RELATED [ChemIDplus:]
synonym: "trichloro(fluoro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eskimon 11" RELATED [ChemIDplus:]
synonym: "fluorotrichloromethane" RELATED [NIST Chemistry WebBook:]
synonym: "fluorochloroform" RELATED [ChemIDplus:]
synonym: "CCl3F" RELATED FORMULA [ChEBI:]
synonym: "FC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl3F/c2-1(3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYRMSUTZVYGINF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39279

[Term]
id: CHEBI:25253
name: methyl halides
def: "A haloalkane that is methane in which one of the hydrogens is substituted by a halide atom." []
relationship: has_parent_hydride CHEBI:16183
is_a: CHEBI:24469

[Term]
id: CHEBI:22323
name: alkyl group
def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." []
synonym: "groupe alkyle" RELATED [IUPAC:]
synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo alquilo" RELATED [IUPAC:]
synonym: "grupos alquilo" RELATED [IUPAC:]
is_a: CHEBI:33248

[Term]
id: CHEBI:41264
name: butyl group
alt_id: CHEBI:22963
alt_id: CHEBI:41260
synonym: "butan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-butyl" RELATED [ChEBI:]
synonym: "Bu" RELATED [IUPAC:]
synonym: "butyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-[CH2]3-CH3" RELATED [ChEBI:]
synonym: "CH3-[CH2]3-" RELATED [IUPAC:]
synonym: "BUTYL GROUP" EXACT [PDBeChem:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:23081
name: ceryl group
synonym: "hexacosan-1-yl" RELATED [ChEBI:]
synonym: "CH3-[CH2]25-" RELATED [IUPAC:]
synonym: "ceryl" RELATED [ChEBI:]
synonym: "hexacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H53" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:23580
name: decyl group
synonym: "CH3-[CH2]9-" RELATED [IUPAC:]
synonym: "decan-1-yl" RELATED [ChEBI:]
synonym: "decyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dec" RELATED [CBN:]
synonym: "C10H21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:23870
name: dodecyl group
synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecan-1-yl" RELATED [ChEBI:]
synonym: "Dod" RELATED [CBN:]
synonym: "lauryl" RELATED [ChEBI:]
synonym: "CH3-[CH2]11-" RELATED [IUPAC:]
synonym: "C12H25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:24526
name: heptyl group
synonym: "heptyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hp" RELATED [CBN:]
synonym: "CH3-[CH2]6-" RELATED [IUPAC:]
synonym: "heptan-1-yl" RELATED [ChEBI:]
synonym: "C7H15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:24593
name: hexyl group
synonym: "Hx" RELATED [CBN:]
synonym: "n-hexyl group" RELATED [ChEBI:]
synonym: "CH3-[CH2]5-" RELATED [IUPAC:]
synonym: "hexyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexan-1-yl" RELATED [ChEBI:]
synonym: "C6H13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25453
name: myricyl group
synonym: "myricyl" RELATED [ChEBI:]
synonym: "triacontyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "melissyl" RELATED [ChEBI:]
synonym: "CH3-[CH2]29-" RELATED [IUPAC:]
synonym: "C30H61" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25457
name: myristyl group
synonym: "CH3-[CH2]13-" RELATED [IUPAC:]
synonym: "tetradecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "myristyl" RELATED [ChEBI:]
synonym: "C14H29" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25589
name: nonyl group
synonym: "nonan-1-yl" RELATED [ChEBI:]
synonym: "nonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nn" RELATED [CBN:]
synonym: "CH3-[CH2]8-" RELATED [IUPAC:]
synonym: "C9H19" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25657
name: octyl group
synonym: "octan-1-yl" RELATED [ChEBI:]
synonym: "Oc" RELATED [CBN:]
synonym: "CH3-[CH2]7-" RELATED [IUPAC:]
synonym: "octyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25842
name: palmityl group
synonym: "CH3-[CH2]15-" RELATED [ChEBI:]
synonym: "cetyl group" RELATED [ChEBI:]
synonym: "hexadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:25902
name: pentyl group
synonym: "pentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentan-1-yl" RELATED [ChEBI:]
synonym: "Pe" RELATED [CBN:]
synonym: "CH3-[CH2]4-" RELATED [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:26308
name: propyl group
synonym: "CH3-[CH2]2-" RELATED [IUPAC:]
synonym: "propan-1-yl" RELATED [ChEBI:]
synonym: "n-propyl" RELATED [ChEBI:]
synonym: "-[CH2]2-CH3" RELATED [ChEBI:]
synonym: "Pr" RELATED [CBN:]
synonym: "propyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:26755
name: stearyl group
synonym: "octadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]17-" RELATED [IUPAC:]
synonym: "octadecan-1-yl" RELATED [ChEBI:]
synonym: "C18H37" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:30353
name: isopropyl group
synonym: "iPr" RELATED [CBN:]
synonym: "-CH(CH3)2" RELATED [ChEBI:]
synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethyl" RELATED [IUPAC:]
synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "valine side-chain" RELATED [ChEBI:]
synonym: "(CH3)2CH-" RELATED [IUPAC:]
synonym: "C3H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
is_a: CHEBI:50325

[Term]
id: CHEBI:37807
name: ethyl group
alt_id: CHEBI:42374
alt_id: CHEBI:23992
alt_id: CHEBI:23993
synonym: "ETHYL GROUP" EXACT [PDBeChem:]
synonym: "ethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-C2H5" RELATED [ChEBI:]
synonym: "-Et" RELATED [IUPAC:]
synonym: "CH3-CH2-" RELATED [IUPAC:]
synonym: "-CH2-CH3" RELATED [IUPAC:]
synonym: "C2H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:30356
name: isobutyl group
synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "leucine side-chain" RELATED [ChEBI:]
synonym: "iBu" RELATED [CBN:]
synonym: "(CH3)2CH-CH2-" RELATED [IUPAC:]
synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-CH(CH3)2" RELATED [ChEBI:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
is_a: CHEBI:50325

[Term]
id: CHEBI:32880
name: pentan-2-yl group
synonym: "CH3-CH2-CH2-CH(CH3)-" RELATED [IUPAC:]
synonym: "pentan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylbutyl" RELATED [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:30359
name: isopentyl group
synonym: "-[CH2]2-CH(CH3)2" RELATED [ChEBI:]
synonym: "iPe" RELATED [CBN:]
synonym: "(CH3)2CH-[CH2]2-" RELATED [IUPAC:]
synonym: "isopentyl" RELATED [IUPAC:]
synonym: "3-methylbutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbutan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32882
name: 3-methylbutan-2-yl group
synonym: "3-methylbutan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dimethylpropyl" RELATED [IUPAC:]
synonym: "(CH3)2CH(CH3)-" RELATED [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:30360
name: tert-pentyl group
synonym: "-C(CH3)2-CH2-CH3" RELATED [ChEBI:]
synonym: "tert-pentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tPe" RELATED [CBN:]
synonym: "t-pentyl" RELATED [ChEBI:]
synonym: "1,1-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-C(CH3)2-" RELATED [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:30357
name: neopentyl group
synonym: "2,2-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)3C-CH2-" RELATED [IUPAC:]
synonym: "neopentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-C(CH3)3" RELATED [ChEBI:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32900
name: undecyl group
synonym: "undecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Und" RELATED [CBN:]
synonym: "CH3-[CH2]10-" RELATED [IUPAC:]
synonym: "undecan-1-yl" RELATED [ChEBI:]
synonym: "C11H23" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32908
name: tridecyl group
synonym: "tridecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]12-" RELATED [IUPAC:]
synonym: "C13H27" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32909
name: pentadecyl group
synonym: "pentadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]14-" RELATED [IUPAC:]
synonym: "C15H31" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32928
name: nonadecyl group
synonym: "nonadecan-1-yl" RELATED [ChEBI:]
synonym: "CH3-[CH2]18-" RELATED [IUPAC:]
synonym: "nonadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H39" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32930
name: arachidyl group
synonym: "icosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosyl" RELATED [ChEBI:]
synonym: "icosan-1-yl" RELATED [ChEBI:]
synonym: "eicosanyl" RELATED [ChEBI:]
synonym: "CH3-[CH2]19-" RELATED [IUPAC:]
synonym: "arachidyl" RELATED [ChEBI:]
synonym: "C20H41" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32932
name: henicosyl group
synonym: "henicosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]20-" RELATED [IUPAC:]
synonym: "henicosan-1-yl" RELATED [ChEBI:]
synonym: "heneicosyl" RELATED [ChEBI:]
synonym: "C21H43" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32933
name: behenyl group
synonym: "behenyl" RELATED [ChEBI:]
synonym: "docosan-1-yl" RELATED [IUPAC:]
synonym: "CH3-[CH2]21-" RELATED [IUPAC:]
synonym: "docosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H45" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32935
name: tricosyl group
synonym: "tricosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]22-" RELATED [IUPAC:]
synonym: "tricosan-1-yl" RELATED [ChEBI:]
synonym: "C23H47" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32937
name: lignoceryl group
synonym: "tetracosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracosan-1-yl" RELATED [ChEBI:]
synonym: "lignoceryl" RELATED [ChEBI:]
synonym: "CH3-[CH2]23-" RELATED [IUPAC:]
synonym: "C24H49" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32939
name: pentacosyl group
synonym: "CH3-[CH2]24-" RELATED [IUPAC:]
synonym: "pentacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentacosan-1-yl" RELATED [ChEBI:]
synonym: "C25H51" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32942
name: heptacosyl group
synonym: "CH3-[CH2]26-" RELATED [IUPAC:]
synonym: "heptacosan-1-yl" RELATED [ChEBI:]
synonym: "heptacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H55" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32944
name: montanyl group
synonym: "CH3-[CH2]27-" RELATED [IUPAC:]
synonym: "octacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "montanyl" RELATED [ChEBI:]
synonym: "octacosan-1-yl" RELATED [ChEBI:]
synonym: "C28H57" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32945
name: nonacosyl group
synonym: "CH3-[CH2]28-" RELATED [IUPAC:]
synonym: "nonacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nonacosan-1-yl" RELATED [ChEBI:]
synonym: "C29H59" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:45557
name: sec-butyl group
alt_id: CHEBI:45554
alt_id: CHEBI:30352
synonym: "but-2-yl" RELATED [ChEBI:]
synonym: "isoleucine side-chain" RELATED [ChEBI:]
synonym: "SEC-BUTYL GROUP" EXACT [PDBeChem:]
synonym: "CH3-CH2-CH(CH3)-" RELATED [IUPAC:]
synonym: "sec-butyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "butan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH(CH3)-CH2-CH3" RELATED [ChEBI:]
synonym: "butan-2-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-butyl" RELATED [ChEBI:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325
is_a: CHEBI:22323

[Term]
id: CHEBI:30355
name: tert-butyl group
synonym: "tBu" RELATED [CBN:]
synonym: "t-butyl" RELATED [ChEBI:]
synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-C(CH3)3" RELATED [ChEBI:]
synonym: "(CH3)3C-" RELATED [IUPAC:]
synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CMe3" RELATED [ChEBI:]
synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:32881
name: pentan-3-yl group
synonym: "pentan-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3-CH2)2CH-" RELATED [IUPAC:]
synonym: "1-ethylpropyl" RELATED [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323

[Term]
id: CHEBI:42266
name: ethane
alt_id: CHEBI:42260
alt_id: CHEBI:23975
def: "An alkane that has formula C2H6." []
synonym: "ETHANE" EXACT [PDBeChem:]
synonym: "C2H6" RELATED [ChEBI:]
synonym: "dimethyl" RELATED [NIST Chemistry WebBook:]
synonym: "Aethan" RELATED [ChEBI:]
synonym: "bimethyl" RELATED [NIST Chemistry WebBook:]
synonym: "methylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "Ethan" RELATED [ChEBI:]
synonym: "CH3-CH3" RELATED [IUPAC:]
synonym: "ethyl hydride" RELATED [NIST Chemistry WebBook:]
synonym: "ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6" RELATED FORMULA [ChEBI:]
synonym: "CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6/c1-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:29362
name: ethylene group
synonym: "ethylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-CH2-" RELATED [IUPAC:]
synonym: "ethano" RELATED [IUPAC:]
synonym: "C2H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33471

[Term]
id: CHEBI:29853
name: ethylidene group
synonym: "ethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=CHCH3" RELATED [IUPAC:]
synonym: "C2H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333

[Term]
id: CHEBI:32879
name: propane
def: "An alkane that has formula C3H8." []
synonym: "propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-CH3" RELATED [IUPAC:]
synonym: "Propan" RELATED [ChEBI:]
synonym: "C3H8" RELATED FORMULA [ChEBI:]
synonym: "CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:45887
name: trimethylene group
alt_id: CHEBI:30962
alt_id: CHEBI:45884
synonym: "propano" RELATED [IUPAC:]
synonym: "TRIMETHYLENE GROUP" EXACT [PDBeChem:]
synonym: "-CH2-CH2-CH2-" RELATED [IUPAC:]
synonym: "propane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33471

[Term]
id: CHEBI:31980
name: octafluoropropane
def: "A fluorocarbon that has formula C3F8." []
synonym: "Perflutren" RELATED [ChemIDplus:]
synonym: "Oktafluorpropan" RELATED [ChEBI:]
synonym: "Octafluorpropan" RELATED [ChEBI:]
synonym: "FC 218" RELATED [ChemIDplus:]
synonym: "Freon 218" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,3-octafluoropropane" RELATED [NIST Chemistry WebBook:]
synonym: "octafluoropropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Definity" RELATED [ChemIDplus:]
synonym: "perfluoropropane" RELATED [NIST Chemistry WebBook:]
synonym: "C3F8" RELATED FORMULA [KEGG DRUG:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:32879

[Term]
id: CHEBI:43098
name: heptane
alt_id: CHEBI:32891
alt_id: CHEBI:43095
def: "An alkane that has formula C7H16." []
synonym: "CH3-[CH2]5-CH3" RELATED [IUPAC:]
synonym: "heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-heptane" RELATED [NIST Chemistry WebBook:]
synonym: "Heptan" RELATED [NIST Chemistry WebBook:]
synonym: "C7H16" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:38847
name: perfluoroheptane
def: "A fluorocarbon that has formula C7F16." []
synonym: "perfluoro-n-heptane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoroheptane" EXACT [ChemIDplus:]
synonym: "hexadecafluoroheptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7F16" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGUZHRODIJCVOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:43098

[Term]
id: CHEBI:32892
name: nonane
def: "An alkane that has formula C9H20." []
synonym: "CH3-[CH2]7-CH3" RELATED [IUPAC:]
synonym: "nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-nonane" RELATED [NIST Chemistry WebBook:]
synonym: "Nonan" RELATED [ChEBI:]
synonym: "C9H20" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:41808
name: decane
alt_id: CHEBI:32894
alt_id: CHEBI:41801
def: "A straight-chain alkane with 10 carbon atoms." []
synonym: "CH3-[CH2]8-CH3" RELATED [IUPAC:]
synonym: "Dekan" RELATED [ChEBI:]
synonym: "n-Dekan" RELATED [ChEBI:]
synonym: "decane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-decane" RELATED [NIST Chemistry WebBook:]
synonym: "DECANE" EXACT [PDBeChem:]
synonym: "C10H22" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:38851
name: perfluorodecane
def: "A fluorocarbon that has formula C10F22." []
synonym: "docosafluorodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluorodecane" EXACT [ChemIDplus:]
synonym: "C10F22" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPHQIXJDBIHMLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:41808

[Term]
id: CHEBI:46342
name: undecane
alt_id: CHEBI:32899
alt_id: CHEBI:46341
def: "An alkane that has formula C11H24." []
synonym: "undecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hendecane" RELATED [NIST Chemistry WebBook:]
synonym: "n-undecane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]9-CH3" RELATED [IUPAC:]
synonym: "Undekan" RELATED [ChEBI:]
synonym: "Hendekan" RELATED [ChEBI:]
synonym: "UNDECANE" EXACT [PDBeChem:]
synonym: "C11H24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSJKGSCJYJTIGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:35998
name: tridecane
alt_id: CHEBI:35025
alt_id: CHEBI:46104
alt_id: CHEBI:32901
def: "An alkane that has formula C13H28." []
synonym: "Tridecane" EXACT [KEGG COMPOUND:]
synonym: "TRIDECANE" EXACT [PDBeChem:]
synonym: "Tridekan" RELATED [ChEBI:]
synonym: "n-tridecane" RELATED [NIST Chemistry WebBook:]
synonym: "tridecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]11-CH3" RELATED [IUPAC:]
synonym: "C13H28" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IIYFAKIEWZDVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:41253
name: tetradecane
alt_id: CHEBI:41252
alt_id: CHEBI:32907
def: "An alkane that has formula C14H30." []
synonym: "TETRADECANE" EXACT [PDBeChem:]
synonym: "CH3-[CH2]12-CH3" RELATED [IUPAC:]
synonym: "tetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetradekan" RELATED [ChEBI:]
synonym: "n-tetradecane" RELATED [ChemIDplus:]
synonym: "C14H30" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGHCVCJVXZWKCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:28897
name: pentadecane
alt_id: CHEBI:25466
alt_id: CHEBI:7973
alt_id: CHEBI:44175
def: "An alkane that has formula C15H32." []
synonym: "CH3-[CH2]13-CH3" RELATED [IUPAC:]
synonym: "Pentadekan" RELATED [ChEBI:]
synonym: "Pentadecane" EXACT [KEGG COMPOUND:]
synonym: "n-Pentadecane" RELATED [KEGG COMPOUND:]
synonym: "PENTADECANE" EXACT [PDBeChem:]
synonym: "C15H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCOZIPAWZNQLMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:28817
name: dodecane
alt_id: CHEBI:41713
alt_id: CHEBI:25464
alt_id: CHEBI:4675
def: "An alkane that has formula C12H26." []
synonym: "Dodekan" RELATED [ChEBI:]
synonym: "dodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]10-CH3" RELATED [IUPAC:]
synonym: "DODECANE" EXACT [PDBeChem:]
synonym: "Dodecane" EXACT [KEGG COMPOUND:]
synonym: "n-Dodecane" RELATED [KEGG COMPOUND:]
synonym: "C12H26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:45296
name: hexadecane
alt_id: CHEBI:45292
alt_id: CHEBI:32910
def: "An alkane that has formula C16H34." []
synonym: "HEXADECANE" EXACT [PDBeChem:]
synonym: "Zetan" RELATED [ChEBI:]
synonym: "hexadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexadecane" RELATED [ChemIDplus:]
synonym: "cetane" RELATED [NIST Chemistry WebBook:]
synonym: "Cetan" RELATED [ChEBI:]
synonym: "CH3-[CH2]14-CH3" RELATED [IUPAC:]
synonym: "n-cetane" RELATED [NIST Chemistry WebBook:]
synonym: "Hexadekan" RELATED [ChEBI:]
synonym: "C16H34" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:39042
name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane
def: "A fluorohydrocarbon that has formula C16H21F13." []
synonym: "F6H10 Hydrocarbon" RELATED [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6H10" RELATED [ChEBI:]
synonym: "C16H21F13" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEBCMJRMESQQMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:45296
is_a: CHEBI:46695

[Term]
id: CHEBI:32926
name: octadecane
def: "An alkane that has formula C18H38." []
synonym: "CH3-[CH2]16-CH3" RELATED [IUPAC:]
synonym: "Oktadekan" RELATED [ChEBI:]
synonym: "octadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octadecane" RELATED [NIST Chemistry WebBook:]
synonym: "C18H38" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZJRJXONCZWCBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32927
name: nonadecane
def: "An alkane that has formula C19H40." []
synonym: "Nonadekan" RELATED [ChEBI:]
synonym: "CH3-[CH2]17-CH3" RELATED [IUPAC:]
synonym: "nonadecane" EXACT [ChEBI:]
synonym: "n-nonadecane" RELATED [NIST Chemistry WebBook:]
synonym: "C19H40" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQERIDTXQFOHKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:43619
name: eicosane
alt_id: CHEBI:43618
alt_id: CHEBI:32929
def: "An alkane that has formula C20H42." []
synonym: "EICOSANE" EXACT [PDBeChem:]
synonym: "CH3-[CH2]18-CH3" RELATED [IUPAC:]
synonym: "icosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosane" EXACT [NIST Chemistry WebBook:]
synonym: "n-eicosane" RELATED [NIST Chemistry WebBook:]
synonym: "C20H42" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBFCDTFDPHXCNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:46050
name: docosane
alt_id: CHEBI:30271
alt_id: CHEBI:46049
def: "An alkane that has formula C22H46." []
synonym: "CH3-[CH2]20-CH3" RELATED [IUPAC:]
synonym: "docosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-docosane" RELATED [NIST Chemistry WebBook:]
synonym: "Dokosan" RELATED [ChEBI:]
synonym: "C22H46" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOWGUJZVBDQJKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32936
name: tetracosane
def: "An alkane that has formula C24H50." []
synonym: "CH3-[CH2]22-CH3" RELATED [IUPAC:]
synonym: "tetracosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-tetracosane" RELATED [NIST Chemistry WebBook:]
synonym: "C24H50" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=POOSGDOYLQNASK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32938
name: pentacosane
def: "An alkane that has formula C25H52." []
synonym: "pentacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-pentacosane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]23-CH3" RELATED [ChEBI:]
synonym: "C25H52" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKNWIILGEFFOPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32934
name: tricosane
def: "An alkane that has formula C23H48." []
synonym: "tricosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]21-CH3" RELATED [IUPAC:]
synonym: "n-tricosane" RELATED [NIST Chemistry WebBook:]
synonym: "C23H48" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIGVVZUWCLSUEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32931
name: henicosane
def: "An alkane that has formula C21H44." []
synonym: "n-heneicosane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]19-CH3" RELATED [IUPAC:]
synonym: "heneicosane" RELATED [ChemIDplus:]
synonym: "henicosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H44" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32940
name: hexacosane
def: "An alkane that has formula C26H54." []
synonym: "n-hexacosane" RELATED [NIST Chemistry WebBook:]
synonym: "hexacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]24-CH3" RELATED [IUPAC:]
synonym: "C26H54" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMSWAIKSFDFLKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32941
name: heptacosane
def: "An alkane that has formula C27H56." []
synonym: "heptacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]25-CH3" RELATED [IUPAC:]
synonym: "n-heptacosane" RELATED [NIST Chemistry WebBook:]
synonym: "C27H56" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJQWYEJQWHSSCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:32943
name: octacosane
def: "An alkane that has formula C28H58." []
synonym: "octacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]26-CH3" RELATED [IUPAC:]
synonym: "n-octacosane" RELATED [NIST Chemistry WebBook:]
synonym: "C28H58" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYURHZPYMFLWSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:7613
name: nonacosane
def: "An alkane that has formula C29H60." []
synonym: "nonacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]27-CH3" RELATED [IUPAC:]
synonym: "Nonacosane" EXACT [KEGG COMPOUND:]
synonym: "n-nonacosane" RELATED [NIST Chemistry WebBook:]
synonym: "C29H60" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGGUPRCHHJZPBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:31006
name: triacontane
def: "An alkane that has formula C30H62." []
synonym: "CH3-[CH2]28-CH3" RELATED [IUPAC:]
synonym: "triacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-triacontane" RELATED [NIST Chemistry WebBook:]
synonym: "C30H62" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXTPJDDICSTXJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:5659
name: hentriacontane
def: "An alkane that has formula C31H64." []
synonym: "hentriacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]29-CH3" RELATED [IUPAC:]
synonym: "n-hentriacontane" RELATED [NIST Chemistry WebBook:]
synonym: "Hentriacontan" RELATED [ChEBI:]
synonym: "Hentriacontane" EXACT [KEGG COMPOUND:]
synonym: "C31H64" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUJAMGNYPWYUPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:9751
name: tritriacontane
def: "An alkane that has formula C33H68." []
synonym: "n-tritriacontane" RELATED [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]31-CH3" RELATED [IUPAC:]
synonym: "Tritriacontane" EXACT [KEGG COMPOUND:]
synonym: "C33H68" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUJUOAZFECLBOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:36020
name: dotriacontane
def: "An alkane that has formula C32H66." []
synonym: "dotriacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]30-CH3" RELATED [IUPAC:]
synonym: "n-dotriacontane" RELATED [NIST Chemistry WebBook:]
synonym: "bicetyl" RELATED [NIST Chemistry WebBook:]
synonym: "C32H66" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHMGJGNTMQDRQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:37808
name: butane
alt_id: CHEBI:44430
alt_id: CHEBI:25462
alt_id: CHEBI:22945
def: "An alkane that has formula C4H10." []
synonym: "n-C4H10" RELATED [NIST Chemistry WebBook:]
synonym: "n-Butan" RELATED [ChEBI:]
synonym: "N-BUTANE" RELATED [PDBeChem:]
synonym: "n-butane" RELATED [NIST Chemistry WebBook:]
synonym: "butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10" RELATED FORMULA [ChEBI:]
synonym: "CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:30963
name: tetramethylene group
synonym: "tetramethylene" RELATED [IUPAC:]
synonym: "butano" RELATED [IUPAC:]
synonym: "-CH2-CH2-CH2-CH2-" RELATED [IUPAC:]
synonym: "butane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33471

[Term]
id: CHEBI:30363
name: isobutane
def: "An alkane that has formula C4H10." []
synonym: "(CH3)2CH-CH3" RELATED [IUPAC:]
synonym: "isobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:37830
name: pentane
alt_id: CHEBI:43771
alt_id: CHEBI:25888
alt_id: CHEBI:25889
def: "An alkane that has formula C5H12." []
synonym: "PENTANE" EXACT [PDBeChem:]
synonym: "CH3-[CH2]3-CH3" RELATED [IUPAC:]
synonym: "pentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-pentane" RELATED [NIST Chemistry WebBook:]
synonym: "Pentan" RELATED [NIST Chemistry WebBook:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:39428
name: perfluoropentane
def: "A fluoroalkane that has formula C5F12." []
synonym: "dodecafluoropentane" EXACT IUPAC_NAME [ChemIDplus:]
synonym: "C5F12" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJCBUSHGCBERSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24067
relationship: has_parent_hydride CHEBI:37830

[Term]
id: CHEBI:30362
name: isopentane
def: "An alkane that has formula C5H12." []
synonym: "iso-C5H12" RELATED [NIST Chemistry WebBook:]
synonym: "isoamylhydride" RELATED [ChemIDplus:]
synonym: "iso-pentane" RELATED [NIST Chemistry WebBook:]
synonym: "isopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC:]
synonym: "1,1,2-trimethylethane" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-dimethylpropane" RELATED [NIST Chemistry WebBook:]
synonym: "dimethylethylmethane" RELATED [ChemIDplus:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:30358
name: neopentane
def: "An alkane that has formula C5H12." []
synonym: "2,2-dimethylpropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "neopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)4C" RELATED [IUPAC:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:17590
name: octane
alt_id: CHEBI:44621
alt_id: CHEBI:14680
alt_id: CHEBI:7723
alt_id: CHEBI:25465
alt_id: CHEBI:25645
def: "An alkane that has formula C8H18." []
synonym: "octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oktan" RELATED [NIST Chemistry WebBook:]
synonym: "n-Oktan" RELATED [ChEBI:]
synonym: "CH3-[CH2]6-CH3" RELATED [IUPAC:]
synonym: "N-OCTANE" RELATED [PDBeChem:]
synonym: "Octane" EXACT [KEGG COMPOUND:]
synonym: "n-Octane" RELATED [KEGG COMPOUND:]
synonym: "C8H18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:38872
name: 1,8-dichloro-perfluorooctane
def: "An organofluorine compound that has formula C8Cl2F16." []
synonym: "1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFDCO" RELATED [ChEBI:]
synonym: "C8Cl2F16" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFQXWORJCNTDPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:17590
is_a: CHEBI:36683

[Term]
id: CHEBI:38826
name: perfluorooctane
def: "A fluorocarbon that has formula C8F18." []
synonym: "n-perfluorooctane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" RELATED [NIST Chemistry WebBook:]
synonym: "Perfluoroctan" RELATED [ChEBI:]
synonym: "octadecafluorooctane" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluorooctane" EXACT [ChemIDplus:]
synonym: "C8F18" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVBBRRALBYAZBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:17590

[Term]
id: CHEBI:38803
name: perflubron
def: "A fluoroalkane that has formula C8BrF17." []
synonym: "perfluoro-octylbromide" RELATED [Patent:]
synonym: "bromure de n-perfluorooctyle" RELATED [Patent:]
synonym: "1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFOB" RELATED [ChEBI:]
synonym: "LiquiVent" RELATED [ChemIDplus:]
synonym: "1-bromoperfluorooctane" RELATED [NIST Chemistry WebBook:]
synonym: "perfluorooctyl bromide" RELATED [ChemIDplus:]
synonym: "CF3-(CF2)6-CF2-Br" RELATED [Patent:]
synonym: "Imagent GI" RELATED [ChemIDplus:]
synonym: "1-bromoheptadecafluorooctane" RELATED [ChemIDplus:]
synonym: "C8BrF17" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTWWXOGTJWMJHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24067
relationship: has_parent_hydride CHEBI:17590

[Term]
id: CHEBI:23705
name: 1,2:7,8-diepoxyoctane
def: "An epoxide that has formula C8H14O2." []
synonym: "1,2,7,8-Diepoxyoctane" RELATED [ChemIDplus:]
synonym: "1,2-Epoxy-7,8-epoxyoctane" RELATED [ChemIDplus:]
synonym: "1,7-Octadiene diepoxide" RELATED [ChemIDplus:]
synonym: "2,2'-butane-1,4-diyldioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(1,4-Butanediyl)bisoxirane" RELATED [ChemIDplus:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "C(CCC1CO1)CC1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFKLPJRVSHJZPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:17590

[Term]
id: CHEBI:29021
name: hexane
alt_id: CHEBI:43148
alt_id: CHEBI:24566
alt_id: CHEBI:24568
alt_id: CHEBI:10606
def: "An unbranched alkane containing six carbon atoms." []
synonym: "CH3-[CH2]4-CH3" RELATED [IUPAC:]
synonym: "Hexan" RELATED [ChEBI:]
synonym: "hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HEXANE" EXACT [PDBeChem:]
synonym: "Hexane" EXACT [KEGG COMPOUND:]
synonym: "n-Hexane" RELATED [KEGG COMPOUND:]
synonym: "C6H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18310

[Term]
id: CHEBI:39427
name: perfluorohexane
def: "A fluoroalkane that has formula C6F14." []
synonym: "Perflexane" RELATED [ChemIDplus:]
synonym: "n-perfluorohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane" RELATED [NIST Chemistry WebBook:]
synonym: "n-tetradecafluorohexane" RELATED [ChemIDplus:]
synonym: "tetradecafluorohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perfluorohexane" EXACT [ChemIDplus:]
synonym: "C6F14" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJIJAJXFLBMLCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:29021
is_a: CHEBI:24067

[Term]
id: CHEBI:36756
name: farnesane
def: "An alkane that has formula C15H32." []
synonym: "Farnesan" RELATED [NIST Chemistry WebBook:]
synonym: "farnesane" EXACT [NIST Chemistry WebBook:]
synonym: "2,6,10-trimethyldodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H32" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFHFHLSMISYUAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:18310

[Term]
id: CHEBI:36534
name: 2,6,10-trimethyldodeca-2,6,10-triene
def: "An alkatriene that has formula C15H26." []
synonym: "2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXBSHSBNOVLGHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
relationship: has_parent_hydride CHEBI:36756
is_a: CHEBI:33647

[Term]
id: CHEBI:42362
name: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
alt_id: CHEBI:42360
alt_id: CHEBI:36533
def: "A 2,6,10-trimethyldodeca-2,6,10-triene that has formula C15H26." []
synonym: "(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE" EXACT [PDBeChem:]
synonym: "(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXBSHSBNOVLGHF-BUJBXKITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36534

[Term]
id: CHEBI:36535
name: 2-trans,6-trans-farnesyl group
synonym: "2-trans,6-trans-farnesyl" RELATED [ChEBI:]
synonym: "(6E,10E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FARNESYL" RELATED [PDBeChem:]
synonym: "C15H25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24017

[Term]
id: CHEBI:36757
name: farnesane sesquiterpenoid
synonym: "farnesane sesquiterpenoids" RELATED [ChEBI:]
synonym: "farnesane sesquiterpenoid" EXACT [ChEBI:]
relationship: has_parent_hydride CHEBI:36756
is_a: CHEBI:26658

[Term]
id: CHEBI:24943
name: juvenile hormone
is_a: CHEBI:36757

[Term]
id: CHEBI:24938
name: juvenile hormone I
is_a: CHEBI:24943

[Term]
id: CHEBI:24939
name: juvenile hormone II
is_a: CHEBI:24943

[Term]
id: CHEBI:27493
name: juvenile hormone III
alt_id: CHEBI:24940
alt_id: CHEBI:6096
is_a: CHEBI:24943

[Term]
id: CHEBI:7524
name: nerolidol
is_a: CHEBI:36757

[Term]
id: CHEBI:59958
name: (3S,6E)-nerolidol
def: "The (3S,6E)-isomer of nerolidol." []
synonym: "Nerolidol" RELATED [KEGG COMPOUND:]
synonym: "(S-(E))-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol" RELATED [ChemIDplus:]
synonym: "(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC[C@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQTLCLSUCSAZDY-ATGUSINASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7524

[Term]
id: CHEBI:59959
name: (3R,6E)-nerolidol
def: "The (3R,6E)-isomer of nerolidol." []
synonym: "(3R)-(6E)-nerolidol" RELATED [SUBMITTER:]
synonym: "(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQTLCLSUCSAZDY-GOFCXVBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7524

[Term]
id: CHEBI:39234
name: hydroprene
def: "A farnesane sesquiterpenoid that has formula C17H30O2." []
synonym: "Hydroprene" EXACT [ChemIDplus:]
synonym: "ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl (E,E)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "(RS)-hydroprene" RELATED [ChemIDplus:]
synonym: "ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "(2E,4E)-hydroprene" RELATED [ChemIDplus:]
synonym: "Gencor" RELATED [ChemIDplus:]
synonym: "(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester" RELATED [ChemIDplus:]
synonym: "ZR 512" RELATED [ChemIDplus:]
synonym: "C17H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-UEVLXMDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36757

[Term]
id: CHEBI:32110
name: (S)-hydroprene
def: "A hydroprene that has formula C17H30O2." []
synonym: "hydroprene (S)-form" RELATED [ChemIDplus:]
synonym: "ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7S)-hydroprene" RELATED [ChemIDplus:]
synonym: "C17H30O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-OJROSNHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39234

[Term]
id: CHEBI:39235
name: (R)-hydroprene
def: "A hydroprene that has formula C17H30O2." []
synonym: "ethyl (2E,4E,7R)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-RCSINJDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39234

[Term]
id: CHEBI:39243
name: kinoprene
def: "A farnesane sesquiterpenoid that has formula C18H28O2." []
synonym: "2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "Kinoprene" EXACT [ChemIDplus:]
synonym: "(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester" RELATED [ChemIDplus:]
synonym: "prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZRBKIRIBLNOAM-WHVZTFIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36757

[Term]
id: CHEBI:39257
name: isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
def: "A farnesane sesquiterpenoid that has formula C19H34O3." []
synonym: "11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester" RELATED [ChemIDplus:]
synonym: "propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "C19H34O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36757

[Term]
id: CHEBI:34839
name: methoprene
def: "An isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate that has formula C19H34O3." []
synonym: "isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:]
synonym: "(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [KEGG COMPOUND:]
synonym: "propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:]
synonym: "isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:]
synonym: "ZR 515" RELATED [ChemIDplus:]
synonym: "Methoprene" EXACT [KEGG COMPOUND:]
synonym: "(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester" RELATED [ChemIDplus:]
synonym: "C19H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-LDRANXPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39257

[Term]
id: CHEBI:39255
name: (S)-methoprene
def: "A methoprene that has formula C19H34O3." []
synonym: "propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [IUPAC:]
synonym: "C19H34O3" RELATED FORMULA [ChEBI:]
synonym: "COC(C)(C)CCC[C@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-GYMWBFJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34839

[Term]
id: CHEBI:39256
name: (R)-methoprene
def: "A methoprene that has formula C19H34O3." []
synonym: "propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropyl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChEBI:]
synonym: "C19H34O3" RELATED FORMULA [ChEBI:]
synonym: "COC(C)(C)CCC[C@@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-UQHDCKCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34839

[Term]
id: CHEBI:24472
name: halohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." []
synonym: "halohydrocarbons" RELATED [ChEBI:]
synonym: "halogenated hydrocarbons" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:24632
is_a: CHEBI:36684

[Term]
id: CHEBI:22926
name: bromohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom." []
synonym: "bromohydrocarbons" RELATED [ChEBI:]
synonym: "brominated hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:37141

[Term]
id: CHEBI:19896
name: 3,5-dibromo-4-hydroxybenzamide
is_a: CHEBI:22926

[Term]
id: CHEBI:22929
name: bromoalkane
synonym: "alkyl bromide" RELATED [ChEBI:]
synonym: "alkyl bromides" RELATED [ChEBI:]
synonym: "bromoalkanes" RELATED [ChEBI:]
is_a: CHEBI:22926
is_a: CHEBI:24469

[Term]
id: CHEBI:18859
name: 1,2,3-tribromopropane
def: "A bromoalkane that has formula C3H5Br3." []
synonym: "1,2,3-tribromopropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerol tribromohydrin" RELATED [ChemIDplus:]
synonym: "s-tribromopropane" RELATED [NIST Chemistry WebBook:]
synonym: "glyceryl tribromohydrin" RELATED [ChemIDplus:]
synonym: "sym-tribromopropane" RELATED [ChemIDplus:]
synonym: "C3H5Br3" RELATED FORMULA [ChEBI:]
synonym: "BrCC(Br)CBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHCLGDLYRUPKAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22929

[Term]
id: CHEBI:28534
name: 1,2-dibromoethane
alt_id: CHEBI:18880
alt_id: CHEBI:496
def: "A bromoalkane that has formula C2H4Br2." []
synonym: "alpha,beta-dibromoethane" RELATED [NIST Chemistry WebBook:]
synonym: "DBE" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene bromide" RELATED [NIST Chemistry WebBook:]
synonym: "sym-Dibromoethane" RELATED [ChemIDplus:]
synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "EDB" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,omega-dibromoethane" RELATED [ChemIDplus:]
synonym: "1,2-Dibromoethane" EXACT [KEGG COMPOUND:]
synonym: "Ethylene dibromide" RELATED [KEGG COMPOUND:]
synonym: "C2H4Br2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "BrCCBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22929

[Term]
id: CHEBI:19032
name: 1-bromo-2-chloroethane
def: "A bromoalkane that has formula C2H4BrCl." []
synonym: "1,2-bromochloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-chlorobromoethane" RELATED [ChemIDplus:]
synonym: "2-bromo-1-chloroethane" RELATED [ChemIDplus:]
synonym: "2-bromoethyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene chlorobromide" RELATED [ChemIDplus:]
synonym: "2-chloroethyl bromide" RELATED [NIST Chemistry WebBook:]
synonym: "1-bromo-2-chloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-chloroethyl bromide" RELATED [NIST Chemistry WebBook:]
synonym: "C2H4BrCl" RELATED FORMULA [ChEBI:]
synonym: "ClCCBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22929
is_a: CHEBI:23128

[Term]
id: CHEBI:17194
name: bromochloromethane
alt_id: CHEBI:3180
alt_id: CHEBI:22932
alt_id: CHEBI:13919
def: "A bromoalkane that has formula CH2BrCl." []
synonym: "chlorobromomethane" RELATED [NIST Chemistry WebBook:]
synonym: "monochloromonobromomethane" RELATED [NIST Chemistry WebBook:]
synonym: "chloromethyl bromide" RELATED [ChemIDplus:]
synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromochloromethane" EXACT [KEGG COMPOUND:]
synonym: "Methylene chlorobromide" RELATED [KEGG COMPOUND:]
synonym: "CH2BrCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2BrCl/c2-1-3/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22929
is_a: CHEBI:23115

[Term]
id: CHEBI:37148
name: bromoarene
def: "A compound derived from an arene by replacing a hydrogen atom with a bromine atom." []
synonym: "bromoarenes" RELATED [ChEBI:]
synonym: "aryl bromides" RELATED [ChEBI:]
synonym: "aryl bromide" RELATED [ChEBI:]
is_a: CHEBI:22926
is_a: CHEBI:50887

[Term]
id: CHEBI:37149
name: bromobenzenes
is_a: CHEBI:37148
is_a: CHEBI:22712

[Term]
id: CHEBI:3179
name: bromobenzene
def: "The simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30degreeC; b.p.760 156degreeC), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis." []
synonym: "PhBr" RELATED [ChEBI:]
synonym: "Phenyl bromide" RELATED [ChemIDplus:]
synonym: "Monobromobenzene" RELATED [ChemIDplus:]
synonym: "bromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5Br" RELATED [ChEBI:]
synonym: "C6H5Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Brc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37149

[Term]
id: CHEBI:37147
name: dibromobenzene
synonym: "dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37149

[Term]
id: CHEBI:37150
name: 1,4-dibromobenzene
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "p-dibromobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "p-bromophenyl bromide" RELATED [ChemIDplus:]
synonym: "1,4-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccc(Br)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWJPEBQEEAHIGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37147

[Term]
id: CHEBI:37151
name: 1,3-dibromobenzene
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "m-dibromobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1cccc(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSRLURSZEMLAFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37147

[Term]
id: CHEBI:37152
name: 1,2-dibromobenzene
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "o-dibromobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "ortho-dibromobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccccc1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQONPSCCEXUXTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37147

[Term]
id: CHEBI:51328
name: bromoalkene
def: "A compound derived from an alkene by replacing a hydrogen atom with a bromine atom." []
synonym: "bromoalkenes" RELATED [ChEBI:]
is_a: CHEBI:5610
is_a: CHEBI:22926

[Term]
id: CHEBI:51311
name: bromoethene
def: "A bromoalkene that has formula C2H3Br." []
synonym: "Vinylbromid" RELATED [ChemIDplus:]
synonym: "bromoethylene" RELATED [ChemIDplus:]
synonym: "monobromoethylene" RELATED [ChemIDplus:]
synonym: "1-bromoethylene" RELATED [NIST Chemistry WebBook:]
synonym: "bromoethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl bromide" RELATED [ChemIDplus:]
synonym: "C2H3Br" RELATED [NIST Chemistry WebBook:]
synonym: "bromure de vinyle" RELATED [ChemIDplus:]
synonym: "C2H3Br" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "BrC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Br/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51313
is_a: CHEBI:51328

[Term]
id: CHEBI:23115
name: chlorohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a chlorine atom." []
synonym: "chlorohydrocarbons" RELATED [ChEBI:]
synonym: "chlorinated hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:36683

[Term]
id: CHEBI:28410
name: 2,2-bis(4-chlorophenyl)ethanol
alt_id: CHEBI:19285
alt_id: CHEBI:858
def: "A chlorohydrocarbon that has formula C14H12Cl2O." []
synonym: "2,2-bis(4-chlorophenyl)ethanol" EXACT [ChEBI:]
synonym: "2,2-Bis(4'-chlorophenyl)ethanol" RELATED [KEGG COMPOUND:]
synonym: "DDOH" RELATED [KEGG COMPOUND:]
synonym: "C14H12Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVIDYKRNLNAXFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23115

[Term]
id: CHEBI:23128
name: chloroalkane
synonym: "alkyl chloride" RELATED [ChEBI:]
synonym: "chloroalkane" EXACT [ChEBI:]
synonym: "chloroalkanes" RELATED [ChEBI:]
synonym: "alkyl chlorides" RELATED [ChEBI:]
is_a: CHEBI:23115
is_a: CHEBI:24469

[Term]
id: CHEBI:23139
name: chlorocyclohexene
is_a: CHEBI:23128

[Term]
id: CHEBI:18903
name: 1,3(R),4(S),5(S),6(R)-pentachlorocyclohexene
is_a: CHEBI:23139

[Term]
id: CHEBI:28988
name: Delta-3,4,5,6-tetrachlorocyclohexene
alt_id: CHEBI:4386
alt_id: CHEBI:23605
is_a: CHEBI:23139

[Term]
id: CHEBI:23162
name: chloropropene
is_a: CHEBI:23128

[Term]
id: CHEBI:18918
name: 1,3-dichloropropene
is_a: CHEBI:23162

[Term]
id: CHEBI:18624
name: (E)-1,3-dichloropropene
def: "A 1,3-dichloropropene that has formula C3H4Cl2." []
synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus:]
synonym: "trans-1,3-Dichloro-1-propene" RELATED [ChemIDplus:]
synonym: "trans-1,3-Dichloropropene" RELATED [KEGG COMPOUND:]
synonym: "trans-3-Chloroallyl chloride" RELATED [KEGG COMPOUND:]
synonym: "(1E)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-1,3-Dichloropropylene" RELATED [NIST Chemistry WebBook:]
synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:]
synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClC\\C=C\\Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18918
is_a: CHEBI:36387
relationship: has_parent_hydride CHEBI:16052

[Term]
id: CHEBI:18809
name: (Z)-1,3-dichloropropene
def: "A 1,3-dichloropropene that has formula C3H4Cl2." []
synonym: "(1Z)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-1,3-Dichloropropene" EXACT [ChemIDplus:]
synonym: "(1Z)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-1,3-Dichloropropene" RELATED [KEGG COMPOUND:]
synonym: "(Z)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:]
synonym: "cis-1,3-Dichloropropylene" RELATED [ChemIDplus:]
synonym: "cis-1,3-Dichloro-1-propene" RELATED [ChemIDplus:]
synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClC\\C=C/Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOORRWUZONOOLO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18918
is_a: CHEBI:36387
relationship: has_parent_hydride CHEBI:16052

[Term]
id: CHEBI:36016
name: chloroethanes
is_a: CHEBI:23128

[Term]
id: CHEBI:27789
name: 1,2-dichloroethane
alt_id: CHEBI:18881
alt_id: CHEBI:497
alt_id: CHEBI:49557
def: "A chloroethane that has formula C2H4Cl2." []
synonym: "Aethylendichlorid" RELATED [ChEBI:]
synonym: "alpha,beta-dichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "EDC" RELATED [ChemIDplus:]
synonym: "Aethylenchlorid" RELATED [ChEBI:]
synonym: "1,2-Dichloraethan" RELATED [ChEBI:]
synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylene chloride" RELATED [ChemIDplus:]
synonym: "DCE" RELATED [ChemIDplus:]
synonym: "ethane dichloride" RELATED [ChemIDplus:]
synonym: "1,2-DCE" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Dichloroethane" EXACT [KEGG COMPOUND:]
synonym: "Ethylene dichloride" RELATED [KEGG COMPOUND:]
synonym: "Dutch liquid" RELATED [KEGG COMPOUND:]
synonym: "Glycol dichloride" RELATED [KEGG COMPOUND:]
synonym: "1,2-DICHLOROETHANE" EXACT [PDBeChem:]
synonym: "C2H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:36015
name: 1,1,1-trichloroethane
def: "A chloroethane that has formula C2H3Cl3." []
synonym: "methyltrichloromethane" RELATED [ChemIDplus:]
synonym: "1,1,1-TCE" RELATED [ChemIDplus:]
synonym: "1,1,1-Trichloraethan" RELATED [ChEBI:]
synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-T" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-trichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1-trichlorethane" RELATED [NIST Chemistry WebBook:]
synonym: "trichloro-1,1,1-ethane" RELATED [NIST Chemistry WebBook:]
synonym: "methylchloroform" RELATED [NIST Chemistry WebBook:]
synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "CC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:36018
name: 1,1,2-trichloroethane
def: "A chloroethane that has formula C2H3Cl3." []
synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,2-trichloroethane" RELATED [ChemIDplus:]
synonym: "beta-trichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-T" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,2-trichlorethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,2-Trichloraethan" RELATED [ChEBI:]
synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "ClCC(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:47554
name: chloroethane
alt_id: CHEBI:36019
def: "The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead." []
synonym: "mono-chloroethane" RELATED [ChEBI:]
synonym: "EtCl" RELATED [IUPAC:]
synonym: "ethyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Chloraethan" RELATED [ChEBI:]
synonym: "chlorethyl" RELATED [ChemIDplus:]
synonym: "1-chloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "monochlorethane" RELATED [NIST Chemistry WebBook:]
synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aethylchlorid" RELATED [ChEBI:]
synonym: "C2H5Cl" RELATED [IUPAC:]
synonym: "monochloroethane" RELATED [ChemIDplus:]
synonym: "Muriatic ether" RELATED [ChemIDplus:]
synonym: "aethylii chloridum" RELATED [ChEBI:]
synonym: "C2H5Cl" RELATED FORMULA [ChEBI:]
synonym: "CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:47553
name: 2-chloroethyl group
synonym: "chloroethane" RELATED [PDBeChem:]
synonym: "CHLOROETHYL GROUP" RELATED [PDBeChem:]
synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4Cl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50491

[Term]
id: CHEBI:48099
name: 1-chloroethyl group
synonym: "1-chloroethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4Cl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50491

[Term]
id: CHEBI:34024
name: 1,1,1,2-tetrachloroethane
def: "A chloroethane that has formula C2H2Cl4." []
synonym: "1,1,1,2-Tetrachloraethan" RELATED [ChEBI:]
synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG COMPOUND:]
synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1,2-tetrachlorethane" RELATED [ChemIDplus:]
synonym: "C2H2Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVLAWKAXOMEXPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:36026
name: 1,1,2,2-tetrachloroethane
def: "A chloroethane that has formula C2H2Cl4." []
synonym: "1,1,2,2-Tetrachloraethan" RELATED [ChEBI:]
synonym: "acetylene tetrachloride" RELATED [ChemIDplus:]
synonym: "s-Tetrachloroethane" RELATED [ChemIDplus:]
synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-dichloro-2,2-dichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "sym-Tetrachloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,2,2-tetrachlorethane" RELATED [NIST Chemistry WebBook:]
synonym: "C2H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPFMBZIOSGYJDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36016

[Term]
id: CHEBI:39227
name: hexachloroethane
def: "A chlorocarbon that has formula C2Cl6." []
synonym: "carbon hexachloride" RELATED [NIST Chemistry WebBook:]
synonym: "C2Cl6" RELATED [IUPAC:]
synonym: "Hexachloraethan" RELATED [ChEBI:]
synonym: "perchloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexachlorethan" RELATED [ChEBI:]
synonym: "1,1,1,2,2,2-hexachloroethane" RELATED [ChemIDplus:]
synonym: "C2Cl6" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHHHONWQHHHLTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39226
is_a: CHEBI:36016

[Term]
id: CHEBI:23154
name: chlorophenylethane
is_a: CHEBI:23115

[Term]
id: CHEBI:16130
name: DDT
alt_id: CHEBI:18849
alt_id: CHEBI:11129
alt_id: CHEBI:472
def: "A chlorophenylethane that has formula C14H9Cl5." []
synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" RELATED [NIST Chemistry WebBook:]
synonym: "p,p'-dichlorodiphenyltrichloroethane" RELATED [ChemIDplus:]
synonym: "dichlorodiphenyltrichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "p,p'-DDT" RELATED [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:]
synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-DDT" RELATED [ChemIDplus:]
synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "clofenotane" RELATED [ChemIDplus:]
synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "DDT" EXACT [KEGG COMPOUND:]
synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "C14H9Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:33836
is_a: CHEBI:23154

[Term]
id: CHEBI:34692
name: dicofol
def: "An organochlorine acaricide that has formula C14H9Cl5O." []
synonym: "Kelthane" RELATED [KEGG COMPOUND:]
synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" RELATED [NIST Chemistry WebBook:]
synonym: "Dicofol" EXACT [KEGG COMPOUND:]
synonym: "Mitigan" RELATED [ChemIDplus:]
synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" RELATED [ChemIDplus:]
synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:]
synonym: "p,p-dicofol" RELATED [NIST Chemistry WebBook:]
synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" RELATED [ChemIDplus:]
synonym: "DTMC" RELATED [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acarin" RELATED [ChemIDplus:]
synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:]
synonym: "C14H9Cl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOAMTSKGCBMZTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657

[Term]
id: CHEBI:27841
name: DDD
alt_id: CHEBI:18850
alt_id: CHEBI:473
def: "A chlorophenylethane that has formula C14H10Cl4." []
synonym: "Dilene" RELATED [ChemIDplus:]
synonym: "p,p'-DDD" RELATED [NIST Chemistry WebBook:]
synonym: "Rhothane" RELATED [ChemIDplus:]
synonym: "1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-TDE" RELATED [NIST Chemistry WebBook:]
synonym: "TDE" RELATED [ChemIDplus:]
synonym: "tetrachlorodiphenylethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1-dichloro-2,2-bis(p-chlorophenyl)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:]
synonym: "Dichlorodiphenyldichloroethane" RELATED [KEGG COMPOUND:]
synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "DDD" EXACT [KEGG COMPOUND:]
synonym: "C14H10Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHJKRLASYNVKDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:23154

[Term]
id: CHEBI:28555
name: 1-chloro-2,2-bis(4-chlorophenyl)ethane
alt_id: CHEBI:618
alt_id: CHEBI:19034
def: "A chlorophenylethane that has formula C14H11Cl3." []
synonym: "1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1-bis(p-chlorophenyl)-2-chloroethane" RELATED [ChemIDplus:]
synonym: "DDM" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(2-chloroethylidene)bis(4-chloro)benzene" RELATED [ChemIDplus:]
synonym: "p,p'-DDMS" RELATED [ChemIDplus:]
synonym: "1,1'-(2-chloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:]
synonym: "DDMS" RELATED [KEGG COMPOUND:]
synonym: "C14H11Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHBOSHOWERDCMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23154

[Term]
id: CHEBI:23155
name: chlorophenylethylene
is_a: CHEBI:23115

[Term]
id: CHEBI:16598
name: DDE
alt_id: CHEBI:474
alt_id: CHEBI:11130
alt_id: CHEBI:18851
def: "A chlorophenylethylene that has formula C14H8Cl4." []
synonym: "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene" RELATED [ChemIDplus:]
synonym: "4,4'-DDE" RELATED [ChemIDplus:]
synonym: "p,p'-DDE" RELATED [ChemIDplus:]
synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:]
synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:]
synonym: "DDE" EXACT [KEGG COMPOUND:]
synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [ChEBI:]
synonym: "C14H8Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCNVFOCBFJOQAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23155

[Term]
id: CHEBI:28959
name: 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene
alt_id: CHEBI:18852
alt_id: CHEBI:475
def: "A chlorophenylethylene that has formula C14H8Cl4O2." []
synonym: "3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:]
synonym: "C14H8Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLLUEFJGXSALFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23155

[Term]
id: CHEBI:27454
name: 1-chloro-2,2-bis(4'-chlorophenyl)ethylene
alt_id: CHEBI:619
alt_id: CHEBI:19035
def: "A chlorophenylethylene that has formula C14H9Cl3." []
synonym: "2,2-Bis(p-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:]
synonym: "1-Chloro-2,2-bis(p-chlorophenyl)ethylene" RELATED [ChemIDplus:]
synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethylene" RELATED [ChemIDplus:]
synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethene" RELATED [ChemIDplus:]
synonym: "4,4'-DDMU" RELATED [ChEBI:]
synonym: "1,1-bis(4-chlorophenyl)-2-chloroethylene" RELATED [ChEBI:]
synonym: "2,2-Bis(4-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:]
synonym: "DDMU" RELATED [KEGG COMPOUND:]
synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "C14H9Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNKQQZFLNUVWQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23155

[Term]
id: CHEBI:27377
name: Unsym-bis(4'-chlorophenyl)ethylene
alt_id: CHEBI:9880
alt_id: CHEBI:27209
is_a: CHEBI:23155

[Term]
id: CHEBI:23156
name: chlorophenylmethane
is_a: CHEBI:23115

[Term]
id: CHEBI:28763
name: 4,4'-dichlorodiphenylmethane
alt_id: CHEBI:22892
alt_id: CHEBI:3119
def: "A chlorophenylmethane that has formula C13H10Cl2." []
synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:]
synonym: "bis-(4-chlorophenyl)-methane" RELATED [NIST Chemistry WebBook:]
synonym: "bis(4-chlorophenyl)methane" RELATED [ChemIDplus:]
synonym: "p,p'-dichlorodiphenylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "di(4-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus:]
synonym: "di(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:]
synonym: "1-chloro-4-(4-chlorobenzyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "Bis(4'-chlorophenyl)methane" RELATED [KEGG COMPOUND:]
synonym: "DDM" RELATED [KEGG COMPOUND:]
synonym: "C13H10Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQGSWLJZAKVBJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38884
is_a: CHEBI:36683
is_a: CHEBI:23156

[Term]
id: CHEBI:36686
name: chloroarene
def: "A compound derived from an arene by replacing a hydrogen atom with a chlorine atom." []
synonym: "aryl chloride" RELATED [ChEBI:]
synonym: "aryl chlorides" RELATED [ChEBI:]
synonym: "chloroarenes" RELATED [ChEBI:]
is_a: CHEBI:23115
is_a: CHEBI:50887

[Term]
id: CHEBI:23132
name: chlorobenzenes
is_a: CHEBI:36686
is_a: CHEBI:22712

[Term]
id: CHEBI:28097
name: chlorobenzene
alt_id: CHEBI:23131
alt_id: CHEBI:3623
def: "The simplest member of the class of chlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine." []
synonym: "PhCl" RELATED [ChEBI:]
synonym: "Monochlorbenzol" RELATED [ChemIDplus:]
synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "Phenyl chloride" RELATED [KEGG COMPOUND:]
synonym: "Benzene chloride" RELATED [KEGG COMPOUND:]
synonym: "Monochlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "C6H5Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:23697
name: dichlorobenzene
synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlorbenzol" RELATED [ChEBI:]
synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:28618
name: 1,4-dichlorobenzene
alt_id: CHEBI:18930
alt_id: CHEBI:536
def: "A dichlorobenzene that has formula C6H4Cl2." []
synonym: "PARA" RELATED [UM-BBD:]
synonym: "p-chlorophenyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Paradichlorbenzol" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Dichlorbenzol" RELATED [ChemIDplus:]
synonym: "paradichlorobenzene" RELATED [ChemIDplus:]
synonym: "PDCB" RELATED [UM-BBD:]
synonym: "p-Dichlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "1,4-Dichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23697

[Term]
id: CHEBI:35290
name: 1,2-dichlorobenzene
alt_id: CHEBI:34045
alt_id: CHEBI:32498
def: "A dichlorobenzene that has formula C6H4Cl2." []
synonym: "1,2-Dichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "o-Dichlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "o-dichlorbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "ODCB" RELATED [NIST Chemistry WebBook:]
synonym: "o-dichlorbenzol" RELATED [NIST Chemistry WebBook:]
synonym: "ODB" RELATED [NIST Chemistry WebBook:]
synonym: "orthodichlorobenzol" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dichlorbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "o-dichlorobenzol" RELATED [NIST Chemistry WebBook:]
synonym: "ortho-dichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-dichlorobenzene" RELATED [ChemIDplus:]
synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23697

[Term]
id: CHEBI:36693
name: 1,3-dichlorobenzene
def: "A dichlorobenzene that has formula C6H4Cl2." []
synonym: "m-dichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-phenylene dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "meta-dichlorobenzene" RELATED [ChemIDplus:]
synonym: "metadichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23697

[Term]
id: CHEBI:38639
name: spirodiclofen
def: "An organochlorine acaricide that has formula C21H24Cl2O4." []
synonym: "3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "spirodiclofen" EXACT [ChemIDplus:]
synonym: "C21H24Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTDSAWVUFPGDMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657

[Term]
id: CHEBI:26888
name: tetrachlorobenzene
synonym: "Tetrachlorbenzol" RELATED [ChEBI:]
synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:18855
name: 1,2,3,4-tetrachlorobenzene
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "1,2,3,4-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-Tetrachlorbenzol" RELATED [ChEBI:]
synonym: "1,2,3,4-benzene tetrachloride" RELATED [UM-BBD:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBDZXPJXOMHESU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26888

[Term]
id: CHEBI:36696
name: 1,2,3,5-tetrachlorobenzene
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "1,2,3,5-Tetrachlorbenzol" RELATED [ChEBI:]
synonym: "1,2,3,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZYNWJQFTJXIRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26888

[Term]
id: CHEBI:36697
name: 1,2,4,5-tetrachlorobenzene
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "s-tetrachlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4,5-Tetrachlorbenzol" RELATED [ChemIDplus:]
synonym: "1,2,4,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHBKHLUZVFWLAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26888

[Term]
id: CHEBI:27096
name: trichlorobenzene
synonym: "Trichlorbenzol" RELATED [ChEBI:]
synonym: "trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:35289
name: 1,2,3-trichlorobenzene
alt_id: CHEBI:18860
alt_id: CHEBI:34035
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "1,2,6-trichlorobenzene" RELATED [ChemIDplus:]
synonym: "vic-trichlorobenzene" RELATED [ChemIDplus:]
synonym: "1,2,3-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-Trichlorbenzol" RELATED [ChEBI:]
synonym: "1,2,3-Trichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RELMFMZEBKVZJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27096

[Term]
id: CHEBI:28222
name: 1,2,4-trichlorobenzene
alt_id: CHEBI:483
alt_id: CHEBI:18861
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "unsym-trichlorobenzene" RELATED [ChemIDplus:]
synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-Trichlorbenzol" RELATED [ChEBI:]
synonym: "as-trichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,5-trichlorobenzene" RELATED [UM-BBD:]
synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "Trichlorobenzene A" RELATED [KEGG COMPOUND:]
synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKONEOXTCPAFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27096

[Term]
id: CHEBI:49916
name: 1,3,5-trichlorobenzene
alt_id: CHEBI:30955
alt_id: CHEBI:49914
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "sym-trichlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trichlorobenzene" RELATED [ChemIDplus:]
synonym: "1,3,5-Trichlorbenzol" RELATED [ChEBI:]
synonym: "1,3,5-TRICHLORO-BENZENE" RELATED [PDBeChem:]
synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKEFYDZQGKAQCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27096

[Term]
id: CHEBI:47136
name: pentachlorobenzene
alt_id: CHEBI:36698
alt_id: CHEBI:47135
def: "A chlorobenzene that has formula C6HCl5." []
synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCB" RELATED [ChemIDplus:]
synonym: "Pentachlorbenzol" RELATED [ChEBI:]
synonym: "QCB" RELATED [NIST Chemistry WebBook:]
synonym: "pentachlorobenzene" EXACT [ChemIDplus:]
synonym: "1,2,3,4,5-PENTACHLOROBENZENE" RELATED [PDBeChem:]
synonym: "C6HCl5" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEOCDNVZRAIOQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:5692
name: hexachlorobenzene
def: "A chlorobenzene that has formula C6Cl6." []
synonym: "phenyl perchloryl" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4,5,6-hexachlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCB" RELATED [ChemIDplus:]
synonym: "Hexachlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "perchlorobenzene" RELATED [ChemIDplus:]
synonym: "Hexachlorbenzol" RELATED [ChemIDplus:]
synonym: "C6Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKAPSXZOOQJIBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23132

[Term]
id: CHEBI:35446
name: chlorobiphenyl
synonym: "chlorobiphenyls" RELATED [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:36686

[Term]
id: CHEBI:36717
name: monochlorobiphenyl
synonym: "diphenylchloride" RELATED [ChemIDplus:]
synonym: "chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorodiphenyl" RELATED [ChemIDplus:]
synonym: "monochlorobiphenyl" EXACT [ChemIDplus:]
synonym: "chlorobiphenyl" RELATED [ChemIDplus:]
synonym: "C12H9Cl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35446

[Term]
id: CHEBI:36716
name: 3-chlorobiphenyl
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "3-monochlorobiphenyl" RELATED [ChemIDplus:]
synonym: "3-monochloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "3-chlorodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "3-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-chlorobiphenyl" RELATED [ChemIDplus:]
synonym: "3-Chlorbiphenyl" RELATED [ChEBI:]
synonym: "3-chlorobiphenyl" EXACT [ChemIDplus:]
synonym: "C12H9Cl" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMWSKOLWZZWHPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36717

[Term]
id: CHEBI:34269
name: 2-chlorobiphenyl
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "2-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Monochlorobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "o-chlorodiphenyl" RELATED [ChemIDplus:]
synonym: "1-chloro-2-phenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-Chlorbiphenyl" RELATED [ChEBI:]
synonym: "o-chlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2-Chlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2-chlorodiphenyl" RELATED [ChemIDplus:]
synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LAXBNTIAOJWAOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36717

[Term]
id: CHEBI:27757
name: 4-chlorobiphenyl
alt_id: CHEBI:1805
alt_id: CHEBI:20336
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "p-chlorobiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "4-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "4-Chlorbiphenyl" RELATED [ChEBI:]
synonym: "p-chlorodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "4-Monochloro-biphenyl" RELATED [KEGG COMPOUND:]
synonym: "1-Chloro-4-phenyl benzene" RELATED [KEGG COMPOUND:]
synonym: "4-Chlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPWNLURCHDRMHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36717

[Term]
id: CHEBI:53156
name: polychlorobiphenyl
def: "A biphenyl compound containing between 2 and 10 chlorine atoms attached to the two benzene rings." []
synonym: "polychlorobiphenyls" RELATED [ChEBI:]
is_a: CHEBI:35446

[Term]
id: CHEBI:36722
name: hexachlorobiphenyl
synonym: "hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H4Cl6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:34197
name: 2,2',3,3',5,5'-hexachlorobiphenyl
def: "A hexachlorobiphenyl that has formula C12H4Cl6." []
synonym: "2,2',3,3',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJKLKINFZLWHQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36722

[Term]
id: CHEBI:34199
name: 2,2',3,3',6,6'-hexachlorobiphenyl
def: "A hexachlorobiphenyl that has formula C12H4Cl6." []
synonym: "2,2',3,3',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,6,2',3',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',3,3',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZFUUSROAHKTTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36722

[Term]
id: CHEBI:34202
name: 2,2',4,4',5,5'-hexachlorobiphenyl
def: "A hexachlorobiphenyl that has formula C12H4Cl6." []
synonym: "2,2',4,4',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,2',4,4',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5,2',4',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" RELATED [NIST Chemistry WebBook:]
synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVWHGTYKUMDIHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36722

[Term]
id: CHEBI:34203
name: 2,2',4,4',6,6'-hexachlorobiphenyl
def: "A hexachlorobiphenyl that has formula C12H4Cl6." []
synonym: "2,4,6,2',4',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',4,4',6,6'-Hcb" RELATED [ChemIDplus:]
synonym: "2,2',4,4',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,2',4,4',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICOAEPDGFWLUTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36722

[Term]
id: CHEBI:36721
name: pentachlorobiphenyl
synonym: "pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H5Cl5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:34216
name: 2,3,3',4,5-pentachlorobiphenyl
def: "A pentachlorobiphenyl that has formula C12H5Cl5." []
synonym: "2,3,3',4,5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,3',4,5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5,3'-pentachlorobiphenyl" RELATED [ChEBI:]
synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQENMISTWGTJIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36721

[Term]
id: CHEBI:34219
name: 2,3,4,5,6-pentachlorobiphenyl
def: "A pentachlorobiphenyl that has formula C12H5Cl5." []
synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" RELATED [ChemIDplus:]
synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,4,5,6-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGMPTLAAIUQMIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36721

[Term]
id: CHEBI:34317
name: 3,3',4,4',5-pentachlorobiphenyl
def: "A pentachlorobiphenyl that has formula C12H5Cl5." []
synonym: "PCB 126" RELATED [KEGG COMPOUND:]
synonym: "3,4,3',4',5'-Pentachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" RELATED [ChemIDplus:]
synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3,4,5,3',4'-Pentachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=REHONNLQRWTIFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36721

[Term]
id: CHEBI:36720
name: tetrachlorobiphenyl
synonym: "tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:34204
name: 2,2',4,4'-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,2',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,4,2',4'-Tetrachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',4,4'-Tetrachlorodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QORAVNMWUNPXAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:34205
name: 2,2',4,5-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,2',4,5-tetrachlorodiphenyl" RELATED [ChEBI:]
synonym: "2,2',4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTHILIDLBPRPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:34206
name: 2,2',5,5'-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,2',5,5'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,2',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',5,5'-TCB" RELATED [KEGG COMPOUND:]
synonym: "2,5,2',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,3',5,6'-tetrachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCWZEPKLWVAEOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:49809
name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
alt_id: CHEBI:49808
alt_id: CHEBI:32921
def: "An organochlorine compound that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups." []
synonym: "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" RELATED [PDBeChem:]
synonym: "4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10Cl4O4S2" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDBKPLOYRMCFIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:35850
is_a: CHEBI:22888

[Term]
id: CHEBI:34218
name: 2,3,4,4'-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLDBTRJKXLKYTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:34221
name: 2,3,4,5-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" RELATED [ChemIDplus:]
synonym: "2,3,4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLQDGCWIOSOMDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:34224
name: 2,3,5,6-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,3,5,6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,5,6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Biphenyl, 2,3,5,6-tetrachloro-" RELATED [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLAYIQLVUNIICD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:34233
name: 2,4,4',6-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" RELATED [ChemIDplus:]
synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6,4'-tetrachlorobiphenyl" RELATED [ChEBI:]
synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZFZBHKDGHISSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:1367
name: 3,3',4,4'-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" RELATED [ChemIDplus:]
synonym: "3,4,3',4'-Tetrachlorobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQMGJOKDKOLIDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:35445
name: 3,3',5,5'-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "3,3',5,5'-tetrachlorodiphenyl" RELATED [ChemIDplus:]
synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" RELATED [NIST Chemistry WebBook:]
synonym: "3,3',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "3,3',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5,3',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTMWFJSRHLYRPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36720

[Term]
id: CHEBI:35434
name: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
alt_id: CHEBI:32920
alt_id: CHEBI:47580
alt_id: CHEBI:49810
alt_id: CHEBI:34318
def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'." []
synonym: "3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL" RELATED [PDBeChem:]
synonym: "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:]
synonym: "C12H6Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCYDXOVJXVALHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:36719
name: trichlorobiphenyl
synonym: "trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:34215
name: 2,3',5-trichlorobiphenyl
def: "A trichlorobiphenyl that has formula C12H7Cl3." []
synonym: "3,2',5'-Trichlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2,5,3'-Trichlorobiphenyl" RELATED [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" RELATED [NIST Chemistry WebBook:]
synonym: "2,3',5-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONNCPBRWFSKDMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36719

[Term]
id: CHEBI:34222
name: 2,3,4-trichlorobiphenyl
def: "A trichlorobiphenyl that has formula C12H7Cl3." []
synonym: "2,3,4-Trichlorobiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-Biphenyl, 2,3,4-trichloro-" RELATED [ChemIDplus:]
synonym: "2,3,4-Trichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,4-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUYHQGMDSZOPDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36719

[Term]
id: CHEBI:34225
name: 2,3,6-trichlorobiphenyl
def: "A trichlorobiphenyl that has formula C12H7Cl3." []
synonym: "1,1'-Biphenyl, 2,3,6-trichloro-" RELATED [ChemIDplus:]
synonym: "2,3,6-Trichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,3,6-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVROLHVSYNLFBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36719

[Term]
id: CHEBI:36718
name: dichlorobiphenyl
synonym: "dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:34232
name: 2,4'-dichlorobiphenyl
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "1,1'-Biphenyl, 2,4'-dichloro-" RELATED [NIST Chemistry WebBook:]
synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFNIBRDIUNVOMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36718

[Term]
id: CHEBI:34246
name: 2,5-dichlorobiphenyl
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "2,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Biphenyl, 2,5-dichloro-" RELATED [NIST Chemistry WebBook:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKQWHYGECTYFIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36718

[Term]
id: CHEBI:34249
name: 2,6-dichlorobiphenyl
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "2,6-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(Cl)c1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYZWUWBAFUBNCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36718

[Term]
id: CHEBI:34326
name: 3,5-dichlorobiphenyl
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "3,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHZSDTDMQZPUKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36718

[Term]
id: CHEBI:34364
name: 4,4'-dichlorobiphenyl
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p-Dcbp" RELATED [ChEBI:]
synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "p,p'-Dichlorobiphenyl" RELATED [ChemIDplus:]
synonym: "p,p-DCBP" RELATED [NIST Chemistry WebBook:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBRNEUEFCNVHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36718

[Term]
id: CHEBI:34666
name: decachlorobiphenyl
def: "A polychlorobiphenyl that has formula C12Cl10." []
synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "PCB 209" RELATED [ChemIDplus:]
synonym: "perchlorobiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "Decachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "decachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12Cl10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONXPZLFXDMAPRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53156

[Term]
id: CHEBI:39155
name: chlorocycloalkane
is_a: CHEBI:23115

[Term]
id: CHEBI:39154
name: chlorocyclohexane
is_a: CHEBI:39155
relationship: has_parent_hydride CHEBI:29005

[Term]
id: CHEBI:24536
name: hexachlorocyclohexane
def: "A chlorocyclohexane that has formula C6H6Cl6." []
synonym: "Hexachlorcyclohexan" RELATED [ChEBI:]
synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus:]
synonym: "hexachlorocyclohexane" EXACT [ChemIDplus:]
synonym: "HCH" RELATED [ChemIDplus:]
synonym: "benzene hexachloride" RELATED [ChemIDplus:]
synonym: "BHC" RELATED [ChemIDplus:]
synonym: "Hexachlorzyklohexan" RELATED [ChEBI:]
synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:]
synonym: "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39154

[Term]
id: CHEBI:28428
name: beta-hexachlorocyclohexane
alt_id: CHEBI:22757
alt_id: CHEBI:3071
def: "A hexachlorocyclohexane that has formula C6H6Cl6." []
synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-lindane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-HCH" RELATED [NIST Chemistry WebBook:]
synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-benzene hexachloride" RELATED [NIST Chemistry WebBook:]
synonym: "beta-BHC" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Lindane" RELATED [KEGG COMPOUND:]
synonym: "beta-BHC" RELATED [KEGG COMPOUND:]
synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:]
synonym: "beta-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:]
synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-CDRYSYESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24536

[Term]
id: CHEBI:32888
name: gamma-hexachlorocyclohexane
alt_id: CHEBI:24184
alt_id: CHEBI:10567
alt_id: CHEBI:6473
def: "A cyclodiene organochlorine insecticide that has formula C6H6Cl6." []
synonym: "gamma-benzene hexachloride" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-Hexachlorzyklohexan" RELATED [ChEBI:]
synonym: "Kwell" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-HCH" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-BHC" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-HCH" RELATED [ChEBI:]
synonym: "Lindan" RELATED [ChEBI:]
synonym: "gamma-lindane" RELATED [NIST Chemistry WebBook:]
synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:]
synonym: "Benzene hexachloride" RELATED [KEGG COMPOUND:]
synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:]
synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lindane" RELATED [KEGG COMPOUND:]
synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23457
is_a: CHEBI:24536

[Term]
id: CHEBI:39095
name: delta-hexachlorocyclohexane
def: "A hexachlorocyclohexane that has formula C6H6Cl6." []
synonym: "(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "delta-benzene hexachloride" RELATED [ChemIDplus:]
synonym: "delta-BHC" RELATED [NIST Chemistry WebBook:]
synonym: "delta-lindane" RELATED [NIST Chemistry WebBook:]
synonym: "delta-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:]
synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-GPIVLXJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24536

[Term]
id: CHEBI:39096
name: alpha-hexachlorocyclohexane
def: "A hexachlorocyclohexane that has formula C6H6Cl6." []
synonym: "alpha-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-lindane" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hexachlorane" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-benzene hexachloride" RELATED [NIST Chemistry WebBook:]
synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:]
synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [ChEBI:]
synonym: "alpha-BHC" RELATED [ChemIDplus:]
synonym: "alpha-HCH" RELATED [NIST Chemistry WebBook:]
synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-SHFUYGGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24536

[Term]
id: CHEBI:39156
name: monochlorocyclohexane
def: "A chlorocyclohexane that has formula C6H11Cl." []
synonym: "cyclohexyl chloride" RELATED [ChemIDplus:]
synonym: "monochlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorzyklohexan" RELATED [ChEBI:]
synonym: "Chlorcyclohexan" RELATED [ChEBI:]
synonym: "chlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11Cl" RELATED FORMULA [ChEBI:]
synonym: "ClC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNFUYWDGSFDHCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39154

[Term]
id: CHEBI:39482
name: chloroolefin
is_a: CHEBI:23115

[Term]
id: CHEBI:36387
name: chloroalkene
def: "A compound derived from an alkene by replacing a hydrogen atom with a chlorine atom." []
synonym: "chloroalkenes" RELATED [ChEBI:]
is_a: CHEBI:39482
is_a: CHEBI:5610

[Term]
id: CHEBI:23142
name: chloroethenes
synonym: "chloroethylenes" RELATED [ChEBI:]
is_a: CHEBI:36387
is_a: CHEBI:51316

[Term]
id: CHEBI:18882
name: 1,2-dichloroethene
def: "A chloroethene that has formula C2H2Cl2." []
synonym: "1,2-dichloroethylene" RELATED [ChemIDplus:]
synonym: "1,2-Dichloraethen" RELATED [ChEBI:]
synonym: "acetylene dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2Cl2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(Cl)=C([H])Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23142

[Term]
id: CHEBI:28805
name: cis-1,2-dichloroethene
alt_id: CHEBI:18623
alt_id: CHEBI:10455
def: "A 1,2-dichloroethene that has formula C2H2Cl2." []
synonym: "cis-dichloroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-1,2-dichloroethylene" RELATED [ChemIDplus:]
synonym: "(Z)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-Dichloroethene" EXACT [KEGG COMPOUND:]
synonym: "cis-Acetylene dichloride" RELATED [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl\\C=C/Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18882

[Term]
id: CHEBI:29027
name: trans-1,2-dichloroethene
alt_id: CHEBI:10701
alt_id: CHEBI:18808
def: "A 1,2-dichloroethene that has formula C2H2Cl2." []
synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-trans-dichloroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-dichloroethylene" RELATED [ChemIDplus:]
synonym: "trans-1,2-dichloroethylene" RELATED [ChemIDplus:]
synonym: "(E)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Acetylene dichloride" RELATED [KEGG COMPOUND:]
synonym: "trans-1,2-Dichloroethene" EXACT [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl\\C=C\\Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18882

[Term]
id: CHEBI:17300
name: tetrachloroethene
alt_id: CHEBI:9471
alt_id: CHEBI:26890
alt_id: CHEBI:15216
def: "A chlorocarbon that has formula C2Cl4." []
synonym: "perchloroethylene" RELATED [ChEBI:]
synonym: "tetrachloroethylene" RELATED [ChEBI:]
synonym: "tetrachlorethylene" RELATED [ChemIDplus:]
synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PERC" RELATED [NIST Chemistry WebBook:]
synonym: "PERK" RELATED [ChemIDplus:]
synonym: "Tetrachloraethen" RELATED [ChEBI:]
synonym: "1,1,2,2-tetrachloroethylene" RELATED [UM-BBD:]
synonym: "tetrachloroethylene" RELATED [ChemIDplus:]
synonym: "ethylene tetrachloride" RELATED [ChemIDplus:]
synonym: "PCE" RELATED [KEGG COMPOUND:]
synonym: "Perchloroethylene" RELATED [KEGG COMPOUND:]
synonym: "Tetrachloroethene" EXACT [KEGG COMPOUND:]
synonym: "C2Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)=C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2Cl4/c3-1(4)2(5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYTYCFOTNPOANT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39226
is_a: CHEBI:23142

[Term]
id: CHEBI:16602
name: trichloroethene
alt_id: CHEBI:15257
alt_id: CHEBI:27099
alt_id: CHEBI:9686
def: "A chloroethene that has formula C2HCl3." []
synonym: "acetylene trichloride" RELATED [UM-BBD:]
synonym: "Trichloraethylen" RELATED [ChEBI:]
synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichlorethylene" RELATED [ChEBI:]
synonym: "trichloraethylenum pro narcosi" RELATED [ChEBI:]
synonym: "trichloroethylenum" RELATED [ChemIDplus:]
synonym: "ethylene trichloride" RELATED [UM-BBD:]
synonym: "1,1-dichloro-2-chloroethylene" RELATED [ChemIDplus:]
synonym: "Narcogen" RELATED [NIST Chemistry WebBook:]
synonym: "ethinyl trichloride" RELATED [UM-BBD:]
synonym: "triciene" RELATED [UM-BBD:]
synonym: "Trichloraethen" RELATED [ChEBI:]
synonym: "trichloroethylene" RELATED [ChEBI:]
synonym: "Trichloroethylene" RELATED [KEGG COMPOUND:]
synonym: "Trichloroethene" EXACT [KEGG COMPOUND:]
synonym: "TCE" RELATED [KEGG COMPOUND:]
synonym: "C2HCl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC=C(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23142

[Term]
id: CHEBI:34031
name: 1,1-dichloroethene
def: "A chloroethene that has formula C2H2Cl2." []
synonym: "Vinylidene chloride" RELATED [KEGG COMPOUND:]
synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinylidene dichloride" RELATED [ChemIDplus:]
synonym: "1,1-Dichloroethylene" RELATED [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23142

[Term]
id: CHEBI:28509
name: chloroethene
alt_id: CHEBI:9990
alt_id: CHEBI:27293
def: "A monohaloethene that has formula C2H3Cl." []
synonym: "chlorure de vinyle" RELATED [ChemIDplus:]
synonym: "monovinyl chloride" RELATED [ChemIDplus:]
synonym: "monochloroethylene" RELATED [ChemIDplus:]
synonym: "monochloroethene" RELATED [ChemIDplus:]
synonym: "Vinylchlorid" RELATED [ChemIDplus:]
synonym: "cloroetileno" RELATED [ChEBI:]
synonym: "ethylene monochloride" RELATED [ChemIDplus:]
synonym: "VC" RELATED [UM-BBD:]
synonym: "cloruro de vinilo" RELATED [ChEBI:]
synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylene" RELATED [KEGG COMPOUND:]
synonym: "Vinyl chloride" RELATED [KEGG COMPOUND:]
synonym: "C2H3Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23142
is_a: CHEBI:51313

[Term]
id: CHEBI:3641
name: chlorotrianisene
def: "A chloroalkene that has formula C23H21ClO3." []
synonym: "Chlortrianisestrol" RELATED [DrugBank:]
synonym: "clorotrianiseno" RELATED INN [ChEBI:]
synonym: "Chlorestrolo" RELATED [DrugBank:]
synonym: "Chloortrianisestrol" RELATED [DrugBank:]
synonym: "Chlorotrianisine" RELATED [DrugBank:]
synonym: "Chlortrianizen" RELATED [DrugBank:]
synonym: "Chlortrianisoestrolum" RELATED [DrugBank:]
synonym: "chlorotrianisene" RELATED INN [ChEBI:]
synonym: "Chlortrianisen" RELATED [DrugBank:]
synonym: "chlorotrianisene" RELATED INN [ChEBI:]
synonym: "Chlorotrianizen" RELATED [DrugBank:]
synonym: "chlorotrianisenum" RELATED INN [ChEBI:]
synonym: "1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H21ClO3" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFPSDSIWYFKGBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36387
relationship: has_parent_hydride CHEBI:26775

[Term]
id: CHEBI:39481
name: chloroprene
def: "A chloroolefin that has formula C4H5Cl." []
synonym: "chloroprene" EXACT [ChemIDplus:]
synonym: "2-Chlor-1,3-butadien" RELATED [NIST Chemistry WebBook:]
synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chlorobutadiene" RELATED [ChemIDplus:]
synonym: "2-chloro-1,3-butadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C4H5Cl" RELATED FORMULA [ChEBI:]
synonym: "ClC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:39478
is_a: CHEBI:39482

[Term]
id: CHEBI:24469
name: haloalkane
def: "A compound derived from an alkane by replacing a hydrogen atom with a halogen atom." []
synonym: "alkyl halides" RELATED [ChEBI:]
synonym: "haloalkanes" RELATED [ChEBI:]
synonym: "alkyl halide" RELATED [ChEBI:]
is_a: CHEBI:24472

[Term]
id: CHEBI:24067
name: fluoroalkane
synonym: "fluoroalkane" EXACT [ChEBI:]
synonym: "fluoroalkanes" RELATED [ChEBI:]
is_a: CHEBI:24469
is_a: CHEBI:37143

[Term]
id: CHEBI:32905
name: hexafluoroethane
def: "A fluoroalkane that has formula C2F6." []
synonym: "hexafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoroethane" RELATED [ChemIDplus:]
synonym: "1,1,1,2,2,2-hexafluoroethane" RELATED [NIST Chemistry WebBook:]
synonym: "C2F6" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24067
is_a: CHEBI:38824

[Term]
id: CHEBI:38810
name: bis(perfluorobutyl)ethene
def: "A fluoroalkane that has formula C10H2F18." []
synonym: "bis-perfluorobutylethene" RELATED [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(perfluorobutyl)ethene" EXACT [ChemIDplus:]
synonym: "Therox" RELATED [ChemIDplus:]
synonym: "F44E" RELATED [ChemIDplus:]
synonym: "bis-perfluorobutylethylene" RELATED [ChemIDplus:]
synonym: "bis(F-butyl)ethene" RELATED [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene" RELATED [ChemIDplus:]
synonym: "C10H2F18" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSOCDJTVKIHJDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24067

[Term]
id: CHEBI:46753
name: (E)-bis(perfluorobutyl)ethene
def: "A bis(perfluorobutyl)ethene that has formula C10H2F18." []
synonym: "(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H2F18" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSOCDJTVKIHJDC-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38810

[Term]
id: CHEBI:19044
name: 1-haloalkanes
is_a: CHEBI:24469

[Term]
id: CHEBI:5615
name: halothane
def: "A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position." []
synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST Chemistry WebBook:]
synonym: "bromochlorotrifluoroethane" RELATED [NIST Chemistry WebBook:]
synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" RELATED [NIST Chemistry WebBook:]
synonym: "Rhodialothan" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "Narcotane" RELATED [ChemIDplus:]
synonym: "Phthorothanum" RELATED [ChemIDplus:]
synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" RELATED [NIST Chemistry WebBook:]
synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" RELATED [NIST Chemistry WebBook:]
synonym: "Fluothane" RELATED [NIST Chemistry WebBook:]
synonym: "Halothane" EXACT [KEGG COMPOUND:]
synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HBrClF3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)(Br)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24469

[Term]
id: CHEBI:49646
name: (R)-halothane
alt_id: CHEBI:32895
alt_id: CHEBI:49645
def: "A halothane that has formula C2HBrClF3." []
synonym: "(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE" RELATED [PDBeChem:]
synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)[C@H](Cl)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-SFOWXEAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5615

[Term]
id: CHEBI:36065
name: (S)-halothane
def: "A halothane that has formula C2HBrClF3." []
synonym: "(2S)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)[C@@H](Cl)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-PVQJCKRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5615

[Term]
id: CHEBI:37757
name: iodoalkane
synonym: "alkyl iodides" RELATED [ChEBI:]
synonym: "alkyl iodide" RELATED [ChEBI:]
synonym: "iodoalkanes" RELATED [ChEBI:]
synonym: "iodoalkane" EXACT [ChEBI:]
is_a: CHEBI:24469

[Term]
id: CHEBI:50887
name: haloarene
def: "A compound derived from an arene by replacing a hydrogen atom with a halogen atom." []
synonym: "haloarenes" RELATED [ChEBI:]
synonym: "aryl halide" RELATED [ChEBI:]
synonym: "aryl halides" RELATED [ChEBI:]
is_a: CHEBI:24472

[Term]
id: CHEBI:50888
name: fluoroarene
def: "A compound derived from an arene by replacing a hydrogen atom with a fluorine atom." []
synonym: "fluoroarenes" RELATED [ChEBI:]
synonym: "aryl fluoride" RELATED [ChEBI:]
synonym: "aryl fluorides" RELATED [ChEBI:]
is_a: CHEBI:50887

[Term]
id: CHEBI:50891
name: iodoarene
def: "A compound derived from an arene by replacing a hydrogen atom with a iodine atom." []
synonym: "iodoarenes" RELATED [ChEBI:]
synonym: "aryl iodide" RELATED [ChEBI:]
synonym: "aryl iodides" RELATED [ChEBI:]
is_a: CHEBI:50887

[Term]
id: CHEBI:50892
name: iodohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with an iodine atom." []
synonym: "iodohydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:37142

[Term]
id: CHEBI:46695
name: fluorohydrocarbon
def: "A compound derived from a hydrocarbon by replacing one or more hydrogen atoms with fluorine atoms." []
synonym: "HFC" RELATED [ChEBI:]
synonym: "fluorohydrocarbons" RELATED [ChEBI:]
synonym: "Fluorkohlenwasserstoffe" RELATED [ChEBI:]
synonym: "FKW" RELATED [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:24472

[Term]
id: CHEBI:39044
name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
def: "A fluorohydrocarbon that has formula C18H23F13." []
synonym: "F6H10E" RELATED [ChEBI:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23F13" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46695
relationship: has_parent_hydride CHEBI:46696

[Term]
id: CHEBI:46693
name: (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." []
synonym: "(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23F13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39044
relationship: has_parent_hydride CHEBI:46697

[Term]
id: CHEBI:46694
name: (Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." []
synonym: "(7Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23F13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39044
relationship: has_parent_hydride CHEBI:46698

[Term]
id: CHEBI:5610
name: haloalkene
def: "A compound derived from an alkene by replacing a hydrogen atom with a halogen atom." []
synonym: "haloalkenes" RELATED [ChEBI:]
synonym: "Haloalkene" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24472

[Term]
id: CHEBI:51316
name: haloethene
def: "A compound derived from ethene by replacing one or more hydrogen atoms with halogen atoms." []
synonym: "haloethene" EXACT [ChEBI:]
synonym: "haloethenes" RELATED [ChEBI:]
is_a: CHEBI:5610
relationship: has_parent_hydride CHEBI:18153

[Term]
id: CHEBI:51313
name: monohaloethene
def: "A haloethene in which only one of the hydrogen atoms in ethene is replaced by a halogen atom." []
synonym: "haloethene" RELATED [ChEBI:]
synonym: "vinyl halides" RELATED [ChEBI:]
synonym: "vinyl halide" RELATED [ChEBI:]
synonym: "monohaloethenes" RELATED [ChEBI:]
is_a: CHEBI:51316

[Term]
id: CHEBI:51314
name: fluoroethene
def: "A monohaloethene that has formula C2H3F." []
synonym: "fluoroethylene" RELATED [ChemIDplus:]
synonym: "monofluoroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "monofluoroethene" RELATED [ChemIDplus:]
synonym: "vinyl fluoride" RELATED [ChemIDplus:]
synonym: "fluoroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-fluoroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "C2H3F" RELATED FORMULA [ChEBI:]
synonym: "FC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3F/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51313

[Term]
id: CHEBI:51315
name: iodoethene
def: "A monohaloethene that has formula C2H3I." []
synonym: "1-iodoethylene" RELATED [NIST Chemistry WebBook:]
synonym: "iodoethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl iodide" RELATED [ChemIDplus:]
synonym: "iodoethylene" RELATED [ChemIDplus:]
synonym: "C2H3I" RELATED FORMULA [ChEBI:]
synonym: "IC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3I/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHXZPUGJZVBLGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51313

[Term]
id: CHEBI:33248
name: hydrocarbyl group
def: "A univalent group formed by removing a hydrogen atom from a hydrocarbon." []
synonym: "hydrocarbyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos hidrocarbilo" RELATED [IUPAC:]
synonym: "grupo hidrocarbilo" RELATED [IUPAC:]
synonym: "groupe hydrocarbyle" RELATED [IUPAC:]
synonym: "hydrocarbyl group" EXACT [IUPAC:]
is_a: CHEBI:33249

[Term]
id: CHEBI:33338
name: aryl group
def: "A group derived from an arene by removal of a hydrogen atom from a ring carbon atom." []
synonym: "groupe aryle" RELATED [IUPAC:]
synonym: "Arylgruppe" RELATED [ChEBI:]
synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos arilo" RELATED [IUPAC:]
is_a: CHEBI:33248

[Term]
id: CHEBI:30396
name: phenyl group
synonym: "benzenido" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ph" RELATED [IUPAC:]
synonym: "-C6H5" RELATED [ChEBI:]
synonym: "C6H5-" RELATED [IUPAC:]
synonym: "phenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33338

[Term]
id: CHEBI:35447
name: biphenyl-4-yl group
synonym: "1,1'-biphenyl-4-yl" RELATED [ChEBI:]
synonym: "biphenyl-4-yl" RELATED [ChEBI:]
synonym: "[1,1'-biphenyl]-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylphenyl" RELATED [IUPAC:]
synonym: "C12H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33338

[Term]
id: CHEBI:51140
name: naphthyl group
synonym: "naphthalenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33338

[Term]
id: CHEBI:51138
name: 1-naphthyl group
synonym: "naphthalen-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51140

[Term]
id: CHEBI:51139
name: 2-naphthyl group
synonym: "naphthalen-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51140

[Term]
id: CHEBI:51669
name: pyrenyl group
synonym: "pyrene group" RELATED [ChEBI:]
synonym: "pyrenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyryl group" RELATED [ChEBI:]
synonym: "C16H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33338

[Term]
id: CHEBI:51670
name: pyren-1-yl group
synonym: "pyren-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51669

[Term]
id: CHEBI:51671
name: pyren-2-yl group
synonym: "pyren-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51669

[Term]
id: CHEBI:51672
name: pyren-4-yl group
synonym: "pyren-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51669

[Term]
id: CHEBI:52553
name: tolyl group
def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom." []
synonym: "methylphenyl" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33338

[Term]
id: CHEBI:52556
name: p-tolyl group
def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 4-position." []
synonym: "4-methylphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-tolyl group" RELATED [SUBMITTER:]
synonym: "4-tolyl group" RELATED [ChEBI:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52553

[Term]
id: CHEBI:52555
name: m-tolyl group
def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 3-position." []
synonym: "meta-tolyl group" RELATED [SUBMITTER:]
synonym: "3-tolyl group" RELATED [ChEBI:]
synonym: "3-methylphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52553

[Term]
id: CHEBI:52554
name: o-tolyl group
def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 2-position." []
synonym: "2-tolyl group" RELATED [ChEBI:]
synonym: "ortho-tolyl group" RELATED [SUBMITTER:]
synonym: "2-methylphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52553

[Term]
id: CHEBI:33441
name: cycloalkyl group
def: "A univalent group derived from cycloalkane by removal of a hydrogen atom from a ring carbon atom." []
synonym: "groupe cycloalkyle" RELATED [IUPAC:]
synonym: "cycloalkyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkyl group" EXACT [IUPAC:]
is_a: CHEBI:33248

[Term]
id: CHEBI:30376
name: cyclobutyl group
synonym: "cyclobutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclobutanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33441

[Term]
id: CHEBI:30364
name: cyclopropyl group
synonym: "cyclopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopropanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33441

[Term]
id: CHEBI:52552
name: cyclohexyl group
def: "A cycloalkyl group that contains exactly six carbon atoms." []
synonym: "cyclohexyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33441

[Term]
id: CHEBI:52880
name: cyclopentyl group
def: "A cycloalkyl group that contains exactly five carbon atoms." []
synonym: "cyclopentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33441

[Term]
id: CHEBI:37614
name: alkenyl group
def: "A monovalent group -CnH2n-1 formed from an alkene by removal of one hydrogen atoms from any carbon atom." []
synonym: "alkenyl groups" RELATED [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:25670
name: oleyl group
synonym: "(9Z)-octadec-9-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-octadec-9-enyl group" RELATED [ChEBI:]
synonym: "C18H35" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37614

[Term]
id: CHEBI:30361
name: allyl group
synonym: "CH2=CH-CH2-" RELATED [IUPAC:]
synonym: "allyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-CH=CH2" RELATED [ChEBI:]
synonym: "prop-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "prop-2-en-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37614

[Term]
id: CHEBI:30354
name: isopropenyl group
synonym: "1-methylethen-1-yl" RELATED [IUPAC:]
synonym: "isopropenyl" RELATED [IUPAC:]
synonym: "CH2=C(CH3)-" RELATED [IUPAC:]
synonym: "-C(CH3)=CH2" RELATED [ChEBI:]
synonym: "prop-1-en-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37614

[Term]
id: CHEBI:37603
name: vinyl group
synonym: "ethenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl" RELATED [IUPAC:]
synonym: "CH2=CH-" RELATED [IUPAC:]
synonym: "C2H3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33477
is_a: CHEBI:37614

[Term]
id: CHEBI:55445
name: vinylferrocene
def: "Ferrocene substituted on one of the cyclopentadienyl rings by a vinyl group." []
synonym: "ethenylferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12Fe" RELATED FORMULA [ChEBI:]
synonym: "C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCPVTGDQYVLJHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51005

[Term]
id: CHEBI:26248
name: prenyl group
synonym: "3-methyl-2-butenyl group" RELATED [ChEBI:]
synonym: "3-methylbut-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylallyl" RELATED [ChEBI:]
synonym: "gamma,gamma-dimethylallyl" RELATED [ChEBI:]
synonym: "C5H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26249
is_a: CHEBI:37614

[Term]
id: CHEBI:26126
name: phytyl group
synonym: "(E)-(7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl group" RELATED [ChEBI:]
synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37614

[Term]
id: CHEBI:26249
name: prenyl groups
is_a: CHEBI:33248

[Term]
id: CHEBI:26201
name: polyprenyl group
is_a: CHEBI:26249

[Term]
id: CHEBI:24017
name: farnesyl group
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesyl" RELATED [ChEBI:]
synonym: "C15H25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26201

[Term]
id: CHEBI:24224
name: geranyl group
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-yl group" RELATED [ChEBI:]
synonym: "C10H17" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26201

[Term]
id: CHEBI:24231
name: geranylgeranyl group
synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl group" RELATED [ChEBI:]
synonym: "C20H33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26201

[Term]
id: CHEBI:26541
name: retinyl group
synonym: "retinyl" RELATED [ChEBI:]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26249

[Term]
id: CHEBI:48078
name: adamantan-2-yl group
synonym: "2-adamantyl" RELATED [IUPAC:]
synonym: "adamantan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:48886
name: cycloalkenyl group
is_a: CHEBI:33248

[Term]
id: CHEBI:48885
name: campholenic cyclohexenyl group
synonym: "(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl" RELATED [ChEBI:]
synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48886

[Term]
id: CHEBI:51710
name: cycloalkadienyl group
is_a: CHEBI:33247
is_a: CHEBI:33248

[Term]
id: CHEBI:30663
name: cyclopentadienyl group
synonym: "Cp" RELATED [IUPAC:]
synonym: "cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5-" RELATED [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51710

[Term]
id: CHEBI:36763
name: eta(5)-cyclopentadienyl group
synonym: "eta(5)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-Cp" RELATED [ChEBI:]
synonym: "eta(5)-C5H5" RELATED [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30663

[Term]
id: CHEBI:36764
name: eta(1)-cyclopentadienyl group
synonym: "cyclopenta-2,4-dien-1-yl" RELATED [IUPAC:]
synonym: "cyclopenta-2,4-dien-1-yl-kappaC(1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(1)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30663
is_a: CHEBI:51711

[Term]
id: CHEBI:51711
name: eta(1)-cycloalkadienyl group
is_a: CHEBI:51710

[Term]
id: CHEBI:51722
name: pentamethyl-eta(1)-cyclopentadienyl group
is_a: CHEBI:51717
is_a: CHEBI:51711

[Term]
id: CHEBI:51724
name: eta(1)-cyclohexa-2,4-dien-1-yl group
synonym: "eta(1)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51714
is_a: CHEBI:51711

[Term]
id: CHEBI:51725
name: eta(1)-cyclohexa-2,5-dien-1-yl group
synonym: "eta(1)-cyclohexa-2,5-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51715
is_a: CHEBI:51711

[Term]
id: CHEBI:51713
name: cyclohexadienyl group
is_a: CHEBI:51710

[Term]
id: CHEBI:51714
name: cyclohexa-1,3-dienyl group
synonym: "cyclohexa-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51713

[Term]
id: CHEBI:51716
name: eta(5)-cyclohexa-2,4-dien-1-yl group
synonym: "eta(5)-cyclohexadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51714

[Term]
id: CHEBI:51715
name: cyclohexa-1,4-dienyl group
is_a: CHEBI:51713

[Term]
id: CHEBI:51717
name: pentamethylcyclopentadienyl group
synonym: "1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51710

[Term]
id: CHEBI:51719
name: pentamethyl-eta(5)-cyclopentadienyl group
is_a: CHEBI:51717

[Term]
id: CHEBI:51726
name: cycloalkatrienyl group
synonym: "cycloalkatrienyl groups" RELATED [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:51727
name: cycloheptatrienyl group
synonym: "cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51726

[Term]
id: CHEBI:51728
name: cyclohepta-2,4,6-trienyl group
synonym: "cyclohepta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohepta-1,3,5-trienyl" RELATED [ChEBI:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51727

[Term]
id: CHEBI:51729
name: eta(1)-cyclohepta-2,4,6-trienyl group
synonym: "eta(1)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51728

[Term]
id: CHEBI:51730
name: eta(7)-cyclohepta-2,4,6-trienyl group
synonym: "eta(7)-tropyl" RELATED [IUPAC:]
synonym: "eta(7)-cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(7)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51728

[Term]
id: CHEBI:51734
name: cyclooctatrienyl group
is_a: CHEBI:51726

[Term]
id: CHEBI:51735
name: cycloocta-2,4,6-trienyl group
synonym: "cycloocta-1,3,5-trienyl" RELATED [ChEBI:]
synonym: "cycloocta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51734

[Term]
id: CHEBI:51736
name: eta(7)-cycloocta-2,4,6-trienyl group
synonym: "eta(7)-homotropyl" RELATED [IUPAC:]
synonym: "eta(7)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(7)-cyclooctatrienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51735

[Term]
id: CHEBI:51741
name: eta(1)-cycloocta-2,4,6-trienyl group
synonym: "eta(1)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51735

[Term]
id: CHEBI:52341
name: trityl group
synonym: "triphenylmethyl" RELATED [ChEBI:]
synonym: "triphenylmethyl group" RELATED [ChEBI:]
synonym: "trityl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:52917
name: C60 fullerene group
def: "A group derived from C60 fullerene by saturation of a double bond." []
synonym: "C60 group" RELATED [SUBMITTER:]
synonym: "C60 moiety" RELATED [SUBMITTER:]
synonym: "C60H" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33248

[Term]
id: CHEBI:33473
name: hydrocarbylidene group
def: "A divalent group, R2C=, formed by removing two hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a double bond." []
synonym: "hydrocarbylidene groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo hidrocarbilideno" RELATED [IUPAC:]
synonym: "R2C=" RELATED [IUPAC:]
synonym: "grupos hidrocarbilideno" RELATED [IUPAC:]
synonym: "hydrocarbylidene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe hydrocarbylidene" RELATED [IUPAC:]
is_a: CHEBI:51422

[Term]
id: CHEBI:33333
name: alkylidene group
def: "A divalent group formed from an alkane by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." []
synonym: "alkylidene groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe alkylidene" RELATED [IUPAC:]
synonym: "grupos alquilideno" RELATED [IUPAC:]
synonym: "alkylidene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo alquilideno" RELATED [IUPAC:]
is_a: CHEBI:33473

[Term]
id: CHEBI:29858
name: isopropylidene group
synonym: "=C(CH3)2" RELATED [ChEBI:]
synonym: "=CMe2" RELATED [ChEBI:]
synonym: "isopropylidene" RELATED [IUPAC:]
synonym: "propan-2-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2C=" RELATED [IUPAC:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333

[Term]
id: CHEBI:29856
name: allenylidene group
synonym: "allenylidene" RELATED [IUPAC:]
synonym: "=C=C=CH2" RELATED [IUPAC:]
synonym: "propa-1,2-dienylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33473

[Term]
id: CHEBI:22321
name: alkenylidene group
def: "A divalent group =CnH2n-2 formed from an alkene by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." []
synonym: "alkenylidene groups" RELATED [ChEBI:]
is_a: CHEBI:33473

[Term]
id: CHEBI:29854
name: ethenylidene group
synonym: "vinylidene" RELATED [IUPAC:]
synonym: "CH2=C=" RELATED [IUPAC:]
synonym: "=C=CH2" RELATED [IUPAC:]
synonym: "ethenylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22321

[Term]
id: CHEBI:48553
name: allylidene group
alt_id: CHEBI:48084
alt_id: CHEBI:29855
synonym: "CH2=CH-CH=" RELATED [IUPAC:]
synonym: "allylidene" RELATED [IUPAC:]
synonym: "prop-2-en-1-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=CH-CH=CH2" RELATED [IUPAC:]
synonym: "prop-2-enylidene" RELATED [IUPAC:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22321

[Term]
id: CHEBI:29857
name: benzylidene group
synonym: "=CHPh" RELATED [IUPAC:]
synonym: "benzylidene" RELATED [IUPAC:]
synonym: "phenylmethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33473

[Term]
id: CHEBI:33641
name: olefin
def: "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes." []
synonym: "olefin" EXACT IUPAC_NAME [IUPAC:]
synonym: "olefins" EXACT IUPAC_NAME [IUPAC:]
synonym: "olefins" RELATED [ChEBI:]
is_a: CHEBI:24632

[Term]
id: CHEBI:33642
name: cyclic olefin
def: "The inclusive term for any cyclic hydrocarbon having any number of double bonds." []
synonym: "cyclic olefins" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic olefin" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33641
is_a: CHEBI:33654

[Term]
id: CHEBI:35714
name: polycyclic olefin
def: "A polycyclic hydrocarbon having any number of double bonds." []
synonym: "polycyclic olefins" RELATED [ChEBI:]
is_a: CHEBI:33666
is_a: CHEBI:33642

[Term]
id: CHEBI:38694
name: bicyclo[3.2.0]hepta-2,6-diene
def: "A polycyclic olefin that has formula C7H8." []
synonym: "Bicyclo(3.2.0)hepta-2,6-diene" RELATED [ChemIDplus:]
synonym: "bicyclo[3.2.0]hepta-2,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2C=CC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZWQRDVVVKIYLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35714
is_a: CHEBI:35428

[Term]
id: CHEBI:10440
name: (-)-beta-santalene
def: "A sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer)." []
synonym: "(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane" RELATED [ChEBI:]
synonym: "(-)-beta-santalene" EXACT [UniProt:]
synonym: "(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Santalene" RELATED [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGBNIHXXFQBCPU-ILXRZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:35990
is_a: CHEBI:36785
is_a: CHEBI:35714

[Term]
id: CHEBI:10216
name: cedr-8-ene
def: "A sesquiterpene that is cedrane which has a double bond between positions 8 and 9." []
synonym: "(-)-alpha-cedrene" RELATED [UniProt:]
synonym: "alpha-cedrene" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene" RELATED [IUPAC:]
synonym: "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:]
synonym: "cedr-8-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-cedrene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC=C(C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36530
is_a: CHEBI:35189
is_a: CHEBI:35990
is_a: CHEBI:35714

[Term]
id: CHEBI:62753
name: alpha-longipinene
def: "A bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10." []
synonym: "alpha-longipinene" EXACT [UniProt:]
synonym: "2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3,7,9-tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC2C3C1C2(C)CCCC3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HICYDYJTCDBHMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35990
is_a: CHEBI:35714
is_a: CHEBI:35189

[Term]
id: CHEBI:62752
name: (+)-alpha-longipinene
def: "The (1R,2S,7R,8R)-enantiomer of alpha-longipinene." []
synonym: "(+)-alpha-longipinene" EXACT [UniProt:]
synonym: "(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-longipinene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C(C)[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]23C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HICYDYJTCDBHMZ-COMQUAJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62753

[Term]
id: CHEBI:62751
name: (-)-alpha-longipinene
def: "The (1S,2R,7S,8S)-enantiomer of alpha-longipinene." []
synonym: "(1S,2R,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-longipinene" EXACT [UniProt:]
synonym: "alpha-longipinene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC=C(C)[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]23C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HICYDYJTCDBHMZ-SFDCQRBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62753

[Term]
id: CHEBI:62755
name: alpha-bergamotene
def: "A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group." []
synonym: "2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC1(C)C2CC=C(C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMBFCQPIMVLNIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35990
is_a: CHEBI:35189
is_a: CHEBI:35714

[Term]
id: CHEBI:61679
name: (-)-endo-alpha-bergamotene
def: "An alpha-bergamotene that has (S,S,S)-configuration." []
synonym: "(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-endo-alpha-bergamotene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMBFCQPIMVLNIU-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62755

[Term]
id: CHEBI:62756
name: (-)-exo-alpha-bergamotene
def: "An alpha-bergamotene that has (1S,5S,6R)-configuration." []
synonym: "(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-exo-alpha-bergamotene" EXACT [UniProt:]
synonym: "(-)-trans-alpha-bergamotene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMBFCQPIMVLNIU-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62755

[Term]
id: CHEBI:36403
name: monocyclic olefin
def: "A monocyclic hydrocarbon having any number of double bonds." []
synonym: "monocyclic olefins" RELATED [ChEBI:]
is_a: CHEBI:33642

[Term]
id: CHEBI:33643
name: cycloalkene
def: "An unsaturated monocyclic hydrocarbon having one endocyclic double bond." []
synonym: "cycloalkene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33664
is_a: CHEBI:36403

[Term]
id: CHEBI:36404
name: cyclohexene
def: "A cycloalkene that has formula C6H10." []
synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklohexen" RELATED [ChEBI:]
synonym: "benzenetetrahydride" RELATED [ChemIDplus:]
synonym: "benzene tetrahydride" RELATED [NIST Chemistry WebBook:]
synonym: "3,4,5,6-tetrahydrobenzene" RELATED [ChemIDplus:]
synonym: "cyclohex-1-ene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1-cyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "C6H10" RELATED FORMULA [ChEBI:]
synonym: "C1CCC=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33643

[Term]
id: CHEBI:49155
name: cyclopentene
def: "A cycloalkene that has formula C5H8." []
synonym: "cyclopentene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Cyclopentene" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8" RELATED FORMULA [ChemIDplus:]
synonym: "C1CC=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33643

[Term]
id: CHEBI:49154
name: 1,5,5-trimethylcyclopentene
def: "A cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position." []
synonym: "1,1,2-Trimethylcyclopenta-2-ene" RELATED [ChemIDplus:]
synonym: "1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isolaurolene" RELATED [ChEBI:]
synonym: "C8H14" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHIIGLSGZTXTBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:49155
is_a: CHEBI:33643

[Term]
id: CHEBI:48695
name: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene
def: "A cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position." []
synonym: "1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten" RELATED [Patent:]
synonym: "4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5,5-trimethyl-4-(1-methyleneallyl)cyclopentene" RELATED [ChEBI:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C(=C)C=C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJKUGGUMXIPHOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:39478
relationship: has_parent_hydride CHEBI:49155
is_a: CHEBI:33643
is_a: CHEBI:48121

[Term]
id: CHEBI:48694
name: 6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene
def: "An oxaspiro compound that has formula C15H22O." []
synonym: "6-(2,2,3-trimethyl-cyclopent-3-enyl)-1-oxa-spiro[2.5]oct-5-en" RELATED [Patent:]
synonym: "6-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-oxaspiro[2.5]oct-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRNBAOJKZYTEEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:51205
name: cyclopropene
def: "A cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes." []
synonym: "cyclopropene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cyclopropene" RELATED [NIST Chemistry WebBook:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "C1C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33643
is_a: CHEBI:51455

[Term]
id: CHEBI:51206
name: cyclobutene
def: "A cycloalkene that has formula C4H6." []
synonym: "cyclobutene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cyclobutene" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "C1CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33643

[Term]
id: CHEBI:59157
name: (+)-trans-2-menthene
def: "A chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively." []
synonym: "(+)-2-p-menthene" RELATED [ChEBI:]
synonym: "(3S,6R)-3-isopropyl-6-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H](C=C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHNGPXQYYRWQAS-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826
is_a: CHEBI:33643

[Term]
id: CHEBI:10115
name: zingiberene
def: "2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale." []
synonym: "(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-zingiberene" RELATED [ChEBI:]
synonym: "alpha-zingiberene" RELATED [ChEBI:]
synonym: "(5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene" RELATED [ChEBI:]
synonym: "alpha-zingiberene" RELATED [UniProt:]
synonym: "(-)-alpha-zingiberene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKOXKGNSUHTUBV-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:33643

[Term]
id: CHEBI:36401
name: cycloalkadiene
def: "An unsaturated monocyclic hydrocarbon having two endocyclic double bonds." []
synonym: "cycloalkadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkadienes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36403

[Term]
id: CHEBI:30664
name: cyclopentadiene
def: "A cycloalkadiene that has formula C5H6." []
synonym: "pyropentylene" RELATED [NIST Chemistry WebBook:]
synonym: "HCp" RELATED [IUPAC:]
synonym: "cyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "cyclopentadiene" EXACT [ChemIDplus:]
synonym: "pentole" RELATED [ChemIDplus:]
synonym: "C5H6" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36401

[Term]
id: CHEBI:36767
name: cyclopentadienide
def: "A monocyclic arene that has formula C5H5." []
synonym: "cyclopenta-2,4-dienide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H5)(-)" RELATED [IUPAC:]
synonym: "cyclopentadienide anion" RELATED [NIST Chemistry WebBook:]
synonym: "cyclopentadienide" EXACT [IUPAC:]
synonym: "Cp(-)" RELATED [ChEBI:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
synonym: "c1cc[cH-]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SINKOGOPEQSHQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30664
is_a: CHEBI:33847

[Term]
id: CHEBI:37613
name: cyclohexadiene
synonym: "cyclohexadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrobenzene" RELATED [ChEBI:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36401

[Term]
id: CHEBI:37612
name: cyclohexa-1,2-diene
def: "A cyclohexadiene that has formula C6H8." []
synonym: "cyclohexa-1,2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-cyclohexadiene" RELATED [ChEBI:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1CC=C=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMGSDTSOSIPXTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37613

[Term]
id: CHEBI:37610
name: cyclohexa-1,3-diene
def: "A cyclohexadiene that has formula C6H8." []
synonym: "1,2-dihydrobenzene" RELATED [ChEBI:]
synonym: "1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGNZXYYWBUKAII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37613

[Term]
id: CHEBI:37611
name: cyclohexa-1,4-diene
def: "A cyclohexadiene that has formula C6H8." []
synonym: "1,4-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "1,4-dihydrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37613

[Term]
id: CHEBI:513
name: 1,3,4,6-tetrachlorocyclohexa-1,4-diene
def: "An organochlorine compound that has formula C6H4Cl4." []
synonym: "1,3,4,6-Tetrachloro-1,4-cyclohexadiene" RELATED [KEGG COMPOUND:]
synonym: "1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKAJKOBDBFGGIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37611
is_a: CHEBI:36683

[Term]
id: CHEBI:18904
name: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene
def: "A 1,3,4,6-tetrachlorocyclohexa-1,4-diene that has formula C6H4Cl4." []
synonym: "1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene" RELATED [UM-BBD:]
synonym: "(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Cl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKAJKOBDBFGGIU-AWFVSMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:513

[Term]
id: CHEBI:62759
name: beta-curcumene
def: "A sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group." []
synonym: "1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(CCC=C(C)C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXZQZARENYGJMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:37613

[Term]
id: CHEBI:62760
name: (-)-beta-curcumene
def: "A beta-curcumene that has R configuration at the chiral centre." []
synonym: "beta-curcumene" RELATED [ChEBI:]
synonym: "1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CCC=C(C)C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXZQZARENYGJMK-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62759

[Term]
id: CHEBI:36402
name: cycloalkatriene
def: "An unsaturated monocyclic hydrocarbon having three endocyclic double bonds." []
synonym: "cycloalkatriene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkatrienes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36403

[Term]
id: CHEBI:51732
name: cycloheptatriene
is_a: CHEBI:36402

[Term]
id: CHEBI:37519
name: cyclohepta-1,3,5-triene
def: "A cycloheptatriene that has formula C7H8." []
synonym: "Zykloheptatrien" RELATED [ChEBI:]
synonym: "cycloheptatriene" RELATED [ChemIDplus:]
synonym: "Cycloheptatrien" RELATED [ChEBI:]
synonym: "tropilidine" RELATED [ChemIDplus:]
synonym: "1,3,5-cycloheptatriene" RELATED [NIST Chemistry WebBook:]
synonym: "Tropyliden" RELATED [ChEBI:]
synonym: "tropilidene" RELATED [ChemIDplus:]
synonym: "1H-[7]annulene" RELATED [IUPAC:]
synonym: "cyclohepta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHVJITGCYZJHLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33662
is_a: CHEBI:51732

[Term]
id: CHEBI:48079
name: cyclohepta-2,4,6-trienylium
def: "A monocyclic arene that has formula C7H7." []
synonym: "tropylium" RELATED [ChEBI:]
synonym: "cyc-C7H7(+)" RELATED [NIST Chemistry WebBook:]
synonym: "cycloheptatrienylium" RELATED [ChEBI:]
synonym: "cyclohepta-2,4,6-trienylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
synonym: "c1ccc[cH+]cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJOSABWCUVCSTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37519
is_a: CHEBI:33847

[Term]
id: CHEBI:51733
name: cyclooctatriene
synonym: "cyclooctatriene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36402

[Term]
id: CHEBI:37892
name: cycloocta-1,3,6-triene
def: "A cyclooctatriene that has formula C8H10." []
synonym: "cycloocta-1,3,6-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,6-cyclooctatriene" RELATED [ChemIDplus:]
synonym: "C8H10" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1\\C=C/C\\C=C/C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHNSMWDERKGLJK-DKPWQKSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51733

[Term]
id: CHEBI:37891
name: cycloocta-1,3,5-triene
def: "A cyclooctatriene that has formula C8H10." []
synonym: "1,3,5-cyclooctatriene" RELATED [ChemIDplus:]
synonym: "cycloocta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10" RELATED FORMULA [ChEBI:]
synonym: "C1C\\C=C/C=C\\C=C/1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICPMUWPXCAVOOQ-XCADPSHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51733

[Term]
id: CHEBI:33645
name: acyclic olefin
def: "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond." []
synonym: "acyclic olefins" RELATED [ChEBI:]
is_a: CHEBI:33641

[Term]
id: CHEBI:32878
name: alkene
alt_id: CHEBI:2581
alt_id: CHEBI:22320
def: "An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc." []
synonym: "Alkene" EXACT [KEGG COMPOUND:]
synonym: "alkenes" RELATED [ChEBI:]
synonym: "olefin" RELATED [ChEBI:]
synonym: "C2H2R2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33645

[Term]
id: CHEBI:18153
name: ethene
alt_id: CHEBI:4899
alt_id: CHEBI:24000
alt_id: CHEBI:14230
def: "An alkene that has formula C2H4." []
synonym: "ethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aethylen" RELATED [ChEBI:]
synonym: "CH2=CH2" RELATED [IUPAC:]
synonym: "H2C=CH2" RELATED [ChEBI:]
synonym: "Aethen" RELATED [ChEBI:]
synonym: "Ethylene" RELATED [KEGG COMPOUND:]
synonym: "C2H4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:46880
name: ethene-1,2-diyl group
synonym: "vinylene" RELATED [ChEBI:]
synonym: "-CH=CH-" RELATED [IUPAC:]
synonym: "ethene-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:16052
name: propene
alt_id: CHEBI:8486
alt_id: CHEBI:14906
alt_id: CHEBI:26309
def: "An alkene that has formula C3H6." []
synonym: "methylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "propylene" RELATED [NIST Chemistry WebBook:]
synonym: "CH2=CH-CH3" RELATED [IUPAC:]
synonym: "1-propene" RELATED [NIST Chemistry WebBook:]
synonym: "methylethene" RELATED [NIST Chemistry WebBook:]
synonym: "1-propylene" RELATED [NIST Chemistry WebBook:]
synonym: "prop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propene" EXACT [KEGG COMPOUND:]
synonym: "C3H6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:37606
name: octadecene
synonym: "octadecene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:37605
name: octadec-9-ene
def: "An octadecene that has formula C18H36." []
synonym: "octadec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37606

[Term]
id: CHEBI:37604
name: cis-octadec-9-ene
def: "An octadec-9-ene that has formula C18H36." []
synonym: "(9Z)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-9-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-9-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-ZCXUNETKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37605

[Term]
id: CHEBI:37607
name: trans-octadec-9-ene
def: "An octadec-9-ene that has formula C18H36." []
synonym: "(E)-9-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-9-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9E)-9-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-ISLYRVAYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37605

[Term]
id: CHEBI:30824
name: octadec-1-ene
def: "An octadecene that has formula C18H36." []
synonym: "octadec-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octadecene" RELATED [ChemIDplus:]
synonym: "alpha-octadecylene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "octadecene-1" RELATED [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCCMONHAUSKTEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37606

[Term]
id: CHEBI:46696
name: octadec-7-ene
synonym: "octadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37606

[Term]
id: CHEBI:46697
name: trans-octadec-7-ene
def: "An octadec-7-ene that has formula C18H36." []
synonym: "trans-7-octadecene" RELATED [ChEBI:]
synonym: "(7E)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-7-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-octadec-7-ene" RELATED [ChEBI:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBDYOHYDAONYJK-FYWRMAATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46696

[Term]
id: CHEBI:46698
name: cis-octadec-7-ene
def: "An octadec-7-ene that has formula C18H36." []
synonym: "(Z)-7-octadecene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-7-octadecene" RELATED [ChEBI:]
synonym: "(Z)-octadec-7-ene" RELATED [ChEBI:]
synonym: "(7Z)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBDYOHYDAONYJK-SQFISAMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46696

[Term]
id: CHEBI:50574
name: octadec-2-ene
def: "An octadecene that has formula C18H36." []
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C([H])CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUQIWULJSBTNPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37606

[Term]
id: CHEBI:46709
name: octene
synonym: "octene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Okten" RELATED [ChEBI:]
synonym: "C8H16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:46708
name: oct-1-ene
def: "An octene that has formula C8H16." []
synonym: "1-octene" RELATED [ChemIDplus:]
synonym: "alpha-octene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-octylene" RELATED [NIST Chemistry WebBook:]
synonym: "n-1-octene" RELATED [NIST Chemistry WebBook:]
synonym: "1-caprylene" RELATED [ChemIDplus:]
synonym: "1-C8H16" RELATED [NIST Chemistry WebBook:]
synonym: "oct-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "caprylene" RELATED [ChemIDplus:]
synonym: "C8H16" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWKAKUADMBZCLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46709

[Term]
id: CHEBI:48361
name: butene
synonym: "butene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butylen" RELATED [ChEBI:]
synonym: "butene" EXACT [ChEBI:]
synonym: "Buten" RELATED [ChEBI:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:48362
name: but-1-ene
def: "A butene that has formula C4H8." []
synonym: "but-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butene" RELATED [ChemIDplus:]
synonym: "ethylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-butene" RELATED [NIST Chemistry WebBook:]
synonym: "1-butylene" RELATED [ChemIDplus:]
synonym: "butene-1" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-butylene" RELATED [NIST Chemistry WebBook:]
synonym: "1-C4H8" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "CCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48361

[Term]
id: CHEBI:48363
name: but-2-ene
def: "A butene that has formula C4H8." []
synonym: "butene-2" RELATED [ChemIDplus:]
synonym: "2-Buten" RELATED [ChEBI:]
synonym: "pseudobutylene" RELATED [ChemIDplus:]
synonym: "beta-butylene" RELATED [NIST Chemistry WebBook:]
synonym: "but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-butene" RELATED [NIST Chemistry WebBook:]
synonym: "2-butene" RELATED [ChemIDplus:]
synonym: "CH3CH=CHCH3" RELATED [NIST Chemistry WebBook:]
synonym: "butylene-2" RELATED [ChemIDplus:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C([H])C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48361

[Term]
id: CHEBI:48365
name: trans-but-2-ene
def: "A but-2-ene that has formula C4H8." []
synonym: "(E)-2-butene" RELATED [NIST Chemistry WebBook:]
synonym: "2-trans-butene" RELATED [ChemIDplus:]
synonym: "low-boiling butene-2" RELATED [ChemIDplus:]
synonym: "(E)-2-C4H8" RELATED [NIST Chemistry WebBook:]
synonym: "trans-butene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-2-butene" RELATED [ChemIDplus:]
synonym: "(2E)-2-butene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "(2E)-but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-but-2-ene" RELATED [ChemIDplus:]
synonym: "beta-trans-butylene" RELATED [ChemIDplus:]
synonym: "trans-But-2-en" RELATED [ChEBI:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(\\[H])C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48363

[Term]
id: CHEBI:48366
name: cis-but-2-ene
def: "A but-2-ene that has formula C4H8." []
synonym: "cis-2-butene" RELATED [ChemIDplus:]
synonym: "beta-cis-butylene" RELATED [ChemIDplus:]
synonym: "cis-butene" RELATED [NIST Chemistry WebBook:]
synonym: "high-boiling butene-2" RELATED [ChemIDplus:]
synonym: "(2Z)-but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "(2Z)-2-butene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-butylene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-2-butene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-2-C4H8" RELATED [NIST Chemistry WebBook:]
synonym: "cis-But-2-en" RELATED [ChEBI:]
synonym: "(Z)-but-2-ene" RELATED [ChemIDplus:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(/[H])C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48363

[Term]
id: CHEBI:52286
name: norbornene
def: "An alkene that has formula C7H10." []
synonym: "(1R,4S)-bicyclo[2.2.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Norbornylene" RELATED [ChemIDplus:]
synonym: "norbornylene" RELATED [SUBMITTER:]
synonym: "norcamphene" RELATED [SUBMITTER:]
synonym: "3,6-Endomethylenecyclohexene" RELATED [ChemIDplus:]
synonym: "Norfenchene" RELATED [ChemIDplus:]
synonym: "Bicyclo(2.2.1)heptene" RELATED [ChemIDplus:]
synonym: "C7H10" RELATED FORMULA [ChEBI:]
synonym: "C1C[C@@H]2C[C@H]1C=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFNLZVQOOSMTJK-KNVOCYPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32878
is_a: CHEBI:35990

[Term]
id: CHEBI:24579
name: hexene
is_a: CHEBI:32878

[Term]
id: CHEBI:33646
name: alkadiene
def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon double bonds." []
synonym: "alkadienes" RELATED [ChEBI:]
synonym: "alkadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkadienes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33645

[Term]
id: CHEBI:35194
name: isoprene
def: "A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds." []
synonym: "2-methylbutadiene" RELATED [NIST Chemistry WebBook:]
synonym: "isoterpene" RELATED [ChEBI:]
synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-1,3-butadiene" RELATED [ChemIDplus:]
synonym: "CH2=C(CH3)CH=CH2" RELATED [IUPAC:]
synonym: "beta-methylbivinyl" RELATED [NIST Chemistry WebBook:]
synonym: "isoprene" EXACT [IUPAC:]
synonym: "isopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyldivinyl" RELATED [ChemIDplus:]
synonym: "isopreno" RELATED [IUPAC:]
synonym: "Isopren" RELATED [ChEBI:]
synonym: "C5H8" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33646
is_a: CHEBI:35188

[Term]
id: CHEBI:39479
name: butadiene
synonym: "butadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butadien" RELATED [ChEBI:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33646

[Term]
id: CHEBI:39478
name: buta-1,3-diene
def: "A butadiene that has formula C4H6." []
synonym: "alpha,gamma-butadiene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Butadien" RELATED [ChEBI:]
synonym: "divinyl" RELATED [NIST Chemistry WebBook:]
synonym: "Buta-1,3-dien" RELATED [ChEBI:]
synonym: "vinylethylene" RELATED [ChemIDplus:]
synonym: "CH2=CH-CH=CH2" RELATED [IUPAC:]
synonym: "bivinyl" RELATED [ChemIDplus:]
synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-butadiene" RELATED [ChemIDplus:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "C=CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39479

[Term]
id: CHEBI:39480
name: buta-1,2-diene
def: "A butadiene that has formula C4H6." []
synonym: "CH2=C=CH-CH3" RELATED [IUPAC:]
synonym: "Buta-1,2-dien" RELATED [ChEBI:]
synonym: "methylallene" RELATED [ChemIDplus:]
synonym: "1,2-butadiene" RELATED [NIST Chemistry WebBook:]
synonym: "buta-1,2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylallene" RELATED [ChemIDplus:]
synonym: "1,2-Butadien" RELATED [ChEBI:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "CC=C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39479
is_a: CHEBI:37602

[Term]
id: CHEBI:51583
name: 1,4-diphenylbutadiene
def: "An alkadiene that has formula C16H14." []
synonym: "1,4-Diphenyl-1,3-butadiene" RELATED [ChemIDplus:]
synonym: "1,1'-buta-1,3-diene-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Diphenylerythrene" RELATED [ChemIDplus:]
synonym: "Bistyryl" RELATED [ChemIDplus:]
synonym: "C16H14" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFLKFZNIIQFQBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33646

[Term]
id: CHEBI:33647
name: alkatriene
def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon double bonds." []
synonym: "alkatrienes" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkatriene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkatrienes" RELATED [ChEBI:]
is_a: CHEBI:33645

[Term]
id: CHEBI:51594
name: 1,6-diphenylhexatriene
def: "An alkatriene that has formula C18H16." []
synonym: "Diphenylhexatriene" RELATED [ChemIDplus:]
synonym: "1,6-Diphenyl-1,3,5-hexatriene" RELATED [ChemIDplus:]
synonym: "1,1'-(1E,3E,5E)-hexa-1,3,5-triene-1,6-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C\\C=C\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOBLSBAZCVBABY-WPWUJOAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33647

[Term]
id: CHEBI:60158
name: (E)-4,8-dimethyl-1,3,7-nonatriene
def: "An alkatriene consisting of 4,8-dimethylnonane having the three double bonds in the 1-, 3- and 7-positions." []
synonym: "(3E)-4,8-dimethyl-1,3,7-nonatriene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUKZREJJLWEWQM-YRNVUSSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33647

[Term]
id: CHEBI:37835
name: alkatetraene
def: "Acyclic branched or unbranched hydrocarbons having four carbon-carbon double bonds." []
synonym: "alkatetraenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkatetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkatetraenes" RELATED [ChEBI:]
is_a: CHEBI:33645

[Term]
id: CHEBI:37834
name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene
def: "An alkatetraene that has formula C20H34." []
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GATCEMOYCMSXRC-BSEOOTKBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37835

[Term]
id: CHEBI:22612
name: arachidonyl group
synonym: "arachidonyl" RELATED [ChEBI:]
synonym: "(all-Z)-eicosa-5,8,11,14-tetraenyl" RELATED [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48088
name: butenyne
def: "An enyne that has formula C4H4." []
synonym: "3-buten-1-yne" RELATED [ChemIDplus:]
synonym: "vinyl acetylene" RELATED [ChemIDplus:]
synonym: "1-buten-3-yne" RELATED [IUPAC:]
synonym: "monovinylacetylene" RELATED [ChemIDplus:]
synonym: "vinylacetylene" RELATED [ChemIDplus:]
synonym: "1-butenyne" RELATED [ChemIDplus:]
synonym: "but-1-en-3-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C=CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33650
is_a: CHEBI:33645
is_a: CHEBI:59831

[Term]
id: CHEBI:26775
name: stilbene
def: "A stilbenoid that has formula C14H12." []
synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI:]
synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus:]
synonym: "alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST Chemistry WebBook:]
synonym: "stilbene" EXACT [ChemIDplus:]
synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:]
synonym: "1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26776
is_a: CHEBI:33645

[Term]
id: CHEBI:36007
name: trans-stilbene
def: "A stilbene that has formula C14H12." []
synonym: "(E)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-[(1E)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(E)-ethene-1,2-diyldibenzene" RELATED [ChEBI:]
synonym: "trans-1,2-diphenylethylene" RELATED [ChemIDplus:]
synonym: "trans-stilbene" EXACT [ChemIDplus:]
synonym: "(E)-stilbene" RELATED [NIST Chemistry WebBook:]
synonym: "[(E)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-VAWYXSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26775

[Term]
id: CHEBI:36012
name: trans-stilbene-4,4'-diol
def: "A stilbene-4,4'-diol that has formula C14H12O2." []
synonym: "4,4'-(E)-ethene-1,2-diyldiphenol" RELATED [ChEBI:]
synonym: "4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34368
relationship: has_parent_hydride CHEBI:36007

[Term]
id: CHEBI:36390
name: 3,3'-dimethoxy-trans-stilbene-4,4'-diol
def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." []
synonym: "2,2'-dimethoxy-4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(E)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:]
synonym: "C16H16O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17501

[Term]
id: CHEBI:17323
name: trans-pinosylvin
alt_id: CHEBI:26140
def: "A pinosylvin that has formula C14H12O2." []
synonym: "5-[(E)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:]
synonym: "pinosylvine" RELATED [ChemIDplus:]
synonym: "(E)-5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:]
synonym: "(E)-3,5-stilbenediol" RELATED [ChemIDplus:]
synonym: "5-[(1E)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-3,5-dihydroxystilbene" RELATED [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(c1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36011
relationship: has_parent_hydride CHEBI:36007

[Term]
id: CHEBI:28814
name: piceatannol
alt_id: CHEBI:49817
alt_id: CHEBI:1364
alt_id: CHEBI:19862
def: "A stilbenol that has formula C14H12O4." []
synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyresveratol" RELATED [ChemIDplus:]
synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" RELATED [ChEBI:]
synonym: "3,5,3',4'-tetrahydroxystilbene" RELATED [ChemIDplus:]
synonym: "3,3',4'5-Tetrahydroxystilbene" RELATED [KEGG COMPOUND:]
synonym: "Piceatannol" EXACT [KEGG COMPOUND:]
synonym: "C14H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)cc(\\C=C\\c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36007
is_a: CHEBI:36027

[Term]
id: CHEBI:36008
name: cis-stilbene
def: "A stilbene that has formula C14H12." []
synonym: "(Z)-stilbene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:]
synonym: "1,1'-(Z)-ethene-1,2-diyldibenzene" RELATED [ChEBI:]
synonym: "cis-1,2-diphenylethylene" RELATED [ChemIDplus:]
synonym: "1,1'-[(1Z)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-stilbene" EXACT [ChemIDplus:]
synonym: "(Z)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-diphenylethene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-(1,2-ethenediyl)-1,1-bisbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "[(Z)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-QXMHVHEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26775

[Term]
id: CHEBI:36013
name: cis-stilbene-4,4'-diol
def: "A stilbene-4,4'-diol that has formula C14H12O2." []
synonym: "4,4'-(Z)-ethene-1,2-diyldiphenol" RELATED [ChEBI:]
synonym: "4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36008
is_a: CHEBI:34368

[Term]
id: CHEBI:36391
name: 3,3'-dimethoxy-cis-stilbene-4,4'-diol
def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." []
synonym: "2,2'-dimethoxy-4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(Z)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:]
synonym: "C16H16O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C/c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17501

[Term]
id: CHEBI:36010
name: cis-pinosylvin
def: "A pinosylvin that has formula C14H12O2." []
synonym: "5-[(1Z)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[(Z)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(c1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-SREVYHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36011
relationship: has_parent_hydride CHEBI:36008

[Term]
id: CHEBI:34368
name: stilbene-4,4'-diol
def: "A stilbenol that has formula C14H12O2." []
synonym: "4,4'-(1,2-ethenediyl)bisphenol" RELATED [ChemIDplus:]
synonym: "4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-ethene-1,2-diyldiphenol" RELATED [IUPAC:]
synonym: "p,p'-dihydroxystilbene" RELATED [ChemIDplus:]
synonym: "stilbene-4,4'-diol" EXACT [ChemIDplus:]
synonym: "4,4'-Dihydroxystilbene" RELATED [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:36027

[Term]
id: CHEBI:17501
name: 3,3'-dimethoxystilbene-4,4'-diol
alt_id: CHEBI:11140
alt_id: CHEBI:18868
alt_id: CHEBI:486
def: "A stilbenol that has formula C16H16O4." []
synonym: "4,4'-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:]
synonym: "2,2'-dimethoxy-4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene" RELATED [KEGG COMPOUND:]
synonym: "C16H16O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36027

[Term]
id: CHEBI:27452
name: styrene
alt_id: CHEBI:26796
alt_id: CHEBI:9296
def: "A vinylarene that has formula C8H8." []
synonym: "Styrol" RELATED [NIST Chemistry WebBook:]
synonym: "ethenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Styren" RELATED [NIST Chemistry WebBook:]
synonym: "styrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylethene" RELATED [NIST Chemistry WebBook:]
synonym: "vinylbenzene" RELATED [ChEBI:]
synonym: "Phenylethylene" RELATED [KEGG COMPOUND:]
synonym: "Styrene" EXACT [KEGG COMPOUND:]
synonym: "C8H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51324
is_a: CHEBI:33645
is_a: CHEBI:26799

[Term]
id: CHEBI:17907
name: styrene oxide
alt_id: CHEBI:15124
alt_id: CHEBI:9298
alt_id: CHEBI:26798
def: "An epoxide that has formula C8H8O." []
synonym: "1,2-epoxy-1-phenylethane" RELATED [ChemIDplus:]
synonym: "epoxystyrene" RELATED [ChemIDplus:]
synonym: "1-phenyloxirane" RELATED [ChemIDplus:]
synonym: "styryl oxide" RELATED [ChemIDplus:]
synonym: "phenylethylene oxide" RELATED [ChemIDplus:]
synonym: "epoxyethylbenzene" RELATED [ChemIDplus:]
synonym: "phenyl oxirane" RELATED [ChemIDplus:]
synonym: "phenyloxirane" RELATED [ChemIDplus:]
synonym: "1-phenyl-1,2-epoxyethane" RELATED [ChemIDplus:]
synonym: "styrene epoxide" RELATED [ChemIDplus:]
synonym: "alpha,beta-epoxystyrene" RELATED [NIST Chemistry WebBook:]
synonym: "(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-epoxyethylbenzene" RELATED [ChemIDplus:]
synonym: "styrene 7,8-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "styrene-7,8-oxide" RELATED [ChemIDplus:]
synonym: "phenethylene oxide" RELATED [ChemIDplus:]
synonym: "Styrene oxide" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1OC1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:27452

[Term]
id: CHEBI:45389
name: (R)-styrene oxide
def: "A styrene oxide that has formula C8H8O." []
synonym: "R-STYRENE OXIDE" RELATED [PDBeChem:]
synonym: "(2R)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-styrene oxide" RELATED [ChemIDplus:]
synonym: "R-phenyloxirane" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C8H8O" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17907

[Term]
id: CHEBI:51014
name: (S)-styrene oxide
def: "A styrene oxide that has formula C8H8O." []
synonym: "(2S)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(epoxyethyl)benzene" RELATED [ChemIDplus:]
synonym: "S-phenyloxirane" RELATED [ChemIDplus:]
synonym: "C8H8O" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17907

[Term]
id: CHEBI:48121
name: polyene
def: "An olefin that contains more than one carbon-carbon double bond." []
synonym: "polyenes" RELATED [ChEBI:]
is_a: CHEBI:33641

[Term]
id: CHEBI:26177
name: polyene antibiotic
def: "An olefin that contains more than one carbon-carbon double bond and which exhibits antibiotic activity." []
synonym: "polyene antibiotics" RELATED [ChEBI:]
is_a: CHEBI:48121

[Term]
id: CHEBI:25615
name: nystanin
is_a: CHEBI:26177

[Term]
id: CHEBI:62743
name: 4,4'-diaponeurosporene
def: "An apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus." []
synonym: "all-trans-4,4'-diaponeurosporene" RELATED [ChEBI:]
synonym: "all-trans-4,4'-diaponeurosporene" RELATED [UniProt:]
synonym: "(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H42" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPSYVUBUILNSRF-MQMKOTMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783
is_a: CHEBI:35191
is_a: CHEBI:48121

[Term]
id: CHEBI:62741
name: 4,4'-diapo-zeta-carotene
def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." []
synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-diapo-zeta-carotenes" RELATED [ChEBI:]
synonym: "4,4'-diapo-zeta-carotene" EXACT [UniProt:]
synonym: "C30H44" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMKRPXUHIPSAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783
is_a: CHEBI:35191
is_a: CHEBI:48121

[Term]
id: CHEBI:62742
name: all-trans-4,4'-diapo-zeta-carotene
def: "A 4,4'-diapo-zeta-carotene in which the double bonds at positions 6, 8, 10, 12, 14, 16, and 18 have E- (trans-) geometry." []
synonym: "4,4'-diapo-zeta-carotene" RELATED [ChEBI:]
synonym: "all-trans-4,4'-diapo-zeta-carotene" EXACT [UniProt:]
synonym: "(6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H44" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMKRPXUHIPSAW-ZOKJSSERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62741

[Term]
id: CHEBI:62739
name: 4,4'-diapophytofluene
def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." []
synonym: "4,4'-diapophytofluenes" RELATED [ChEBI:]
synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-diapophytofluene" EXACT [UniProt:]
synonym: "C30H46" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJMTWNXFNQAKGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783
is_a: CHEBI:35191
is_a: CHEBI:48121

[Term]
id: CHEBI:62740
name: all-trans-4,4'-diapophytofluene
def: "A 4,4'-diapophytofluene in which the double bonds at positions 6, 8, 10, 12, 14, and 18 have E- (trans-) geometry." []
synonym: "(6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-diapophytofluene" RELATED [ChEBI:]
synonym: "all-trans-4,4'-diapophytofluene" EXACT [UniProt:]
synonym: "C30H46" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJMTWNXFNQAKGS-AXODYVGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62739

[Term]
id: CHEBI:62736
name: 4,4'-diapophytoene
def: "An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23." []
synonym: "dehydrosqualene" RELATED [ChEBI:]
synonym: "4,4'-diapophytoene" EXACT [UniProt:]
synonym: "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H48" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXJJBCPAGHGVJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783
is_a: CHEBI:35191
is_a: CHEBI:48121

[Term]
id: CHEBI:62737
name: all-trans-4,4'-diapophytoene
def: "A 4,4'-diapophytoene in which the double bonds at positions 6, 10, 12, 14, and 18 have E- (trans-) geometry." []
synonym: "dehydrosqualene" RELATED [ChEBI:]
synonym: "(12E)-dehydrosqualene" RELATED [ChEBI:]
synonym: "4,4'-diapophytoene" RELATED [ChEBI:]
synonym: "all-trans-4,4'-diapophytoene" EXACT [UniProt:]
synonym: "12-trans-dehydrosqualene" RELATED [ChEBI:]
synonym: "12trans-dehydrosqualene" RELATED [ChEBI:]
synonym: "(6E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H48" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXJJBCPAGHGVJC-MAYJZIKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62736

[Term]
id: CHEBI:62738
name: 15-cis-4,4'-diapophytoene
def: "A 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry." []
synonym: "(6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "12cis-dehydrosqualene" RELATED [ChEBI:]
synonym: "(12Z)-dehydrosqualene" RELATED [ChEBI:]
synonym: "12-cis-dehydrosqualene" RELATED [ChEBI:]
synonym: "C30H48" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXJJBCPAGHGVJC-LIKFLUFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62736

[Term]
id: CHEBI:62854
name: beta-elemene
def: "A sesquiterpene that consists of cyclohexane bearing methyl and vinyl substituents at position 1 as well as two isopropenyl substituents at positions 2 and 4." []
synonym: "beta-Elemene" EXACT [KEGG COMPOUND:]
synonym: "(1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane" RELATED [IUPAC:]
synonym: "(1alpha,2beta,4beta)-1-Methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane" RELATED [ChemIDplus:]
synonym: "rel-(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1alpha,2beta,4beta)-1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane" RELATED [NIST Chemistry WebBook:]
is_a: CHEBI:35189
is_a: CHEBI:48121

[Term]
id: CHEBI:62855
name: (-)-beta-elemene
def: "The (-)-enantiomer of beta-elemene that has (1S,2S,4R)-configuration." []
synonym: "(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [ChemIDplus:]
synonym: "(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane" RELATED [IUPAC:]
synonym: "beta-elemene" RELATED [ChEBI:]
synonym: "(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane" RELATED [ChEBI:]
synonym: "beta-Elemen" RELATED [ChemIDplus:]
synonym: "2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Levo-beta-elemene" RELATED [ChemIDplus:]
synonym: "(-)-beta-Elemene" EXACT [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPFTUNCRGUEPRZ-QLFBSQMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62854

[Term]
id: CHEBI:9638
name: torulene
def: "A carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position." []
synonym: "torulene" EXACT [UniProt:]
synonym: "(3'E)-3',4'-didehydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H54" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIBOHNYYKWYQMM-MXBSLTGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23042
is_a: CHEBI:48121

[Term]
id: CHEBI:33644
name: acetylenes
def: "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." []
synonym: "acetylenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24632

[Term]
id: CHEBI:33650
name: acyclic acetylene
def: "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds." []
synonym: "acyclic acetylenes" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:22339
name: alkyne
def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." []
synonym: "alkyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkynes" RELATED [ChEBI:]
synonym: "alkynes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33650

[Term]
id: CHEBI:27518
name: acetylene
alt_id: CHEBI:22199
alt_id: CHEBI:2419
alt_id: CHEBI:42285
def: "An alkyne that has formula C2H2." []
synonym: "[CH(CH)]" RELATED [MolBase:]
synonym: "Narcylen" RELATED [ChemIDplus:]
synonym: "C2H2" RELATED [NIST Chemistry WebBook:]
synonym: "ethyne" RELATED [ChEBI:]
synonym: "Ethin" RELATED [ChEBI:]
synonym: "acetylene" EXACT [IUPAC:]
synonym: "HC#CH" RELATED [ChEBI:]
synonym: "Acetylen" RELATED [ChemIDplus:]
synonym: "ethyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azetylen" RELATED [ChEBI:]
synonym: "vinylene" RELATED [NIST Chemistry WebBook:]
synonym: "CH#CH" RELATED [IUPAC:]
synonym: "HCCH" RELATED [ChEBI:]
synonym: "Ethyne" RELATED [KEGG COMPOUND:]
synonym: "Acetylene" EXACT [KEGG COMPOUND:]
synonym: "C2H2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22339

[Term]
id: CHEBI:40297
name: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
is_a: CHEBI:38338
is_a: CHEBI:38207
is_a: CHEBI:38785
is_a: CHEBI:22339

[Term]
id: CHEBI:48086
name: propyne
def: "An alkyne that has formula C3H4." []
synonym: "1-propyne" RELATED [ChemIDplus:]
synonym: "propine" RELATED [ChemIDplus:]
synonym: "prop-1-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl acetylene" RELATED [ChemIDplus:]
synonym: "methylacetylene" RELATED [ChemIDplus:]
synonym: "allylene" RELATED [ChemIDplus:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4/c1-3-2/h1H,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22339

[Term]
id: CHEBI:48087
name: but-1-yne
def: "An alkyne that has formula C4H6." []
synonym: "ethylacetylene" RELATED [ChemIDplus:]
synonym: "but-1-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butyne" RELATED [ChemIDplus:]
synonym: "ethyl acetylene" RELATED [ChemIDplus:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "CCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22339

[Term]
id: CHEBI:51579
name: biphenylacetylene
def: "An arylacetylene that has formula C14H10." []
synonym: "1,1'-ethyne-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tolan" RELATED [ChemIDplus:]
synonym: "Tolane" RELATED [ChemIDplus:]
synonym: "Diphenylethyne" RELATED [ChemIDplus:]
synonym: "1,2-Diphenylacetylene" RELATED [ChemIDplus:]
synonym: "C14H10" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)C#Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRXXLCKWQFKACW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22339
is_a: CHEBI:51929

[Term]
id: CHEBI:33651
name: alkadiyne
def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon triple bonds." []
synonym: "alkadiynes" RELATED [ChEBI:]
synonym: "alkadiynes" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkadiyne" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33650

[Term]
id: CHEBI:37820
name: buta-1,3-diyne
def: "An alkadiyne that has formula C4H2." []
synonym: "Butadiyne" RELATED [NIST Chemistry WebBook:]
synonym: "Biacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "Diacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "buta-1,3-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Butadiyne" RELATED [ChemIDplus:]
synonym: "Biethynyl" RELATED [NIST Chemistry WebBook:]
synonym: "HC#CC#CH" RELATED [NIST Chemistry WebBook:]
synonym: "C4H2" RELATED FORMULA [ChemIDplus:]
synonym: "C#CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33651

[Term]
id: CHEBI:37821
name: hexa-1,5-diyne
def: "An alkadiyne that has formula C6H6." []
synonym: "Dipropargyl" RELATED [ChemIDplus:]
synonym: "1,5-Hexadiyne" RELATED [ChemIDplus:]
synonym: "HC#CCH2CH2C#CH" RELATED [NIST Chemistry WebBook:]
synonym: "Bipropargyl" RELATED [ChemIDplus:]
synonym: "hexa-1,5-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6" RELATED FORMULA [ChemIDplus:]
synonym: "C#CCCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFIBSNDOVCWPBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33651

[Term]
id: CHEBI:37822
name: dodeca-2,10-diyne
def: "An alkadiyne that has formula C12H18." []
synonym: "dodeca-2,10-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,10-Dodecadiyne" RELATED [ChemIDplus:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "CC#CCCCCCCC#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNMHMGNWEVHOCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33651

[Term]
id: CHEBI:37823
name: deca-1,9-diyne
def: "An alkadiyne that has formula C10H14." []
synonym: "1,9-Decadiyne" RELATED [ChemIDplus:]
synonym: "deca-1,9-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14" RELATED FORMULA [ChemIDplus:]
synonym: "C#CCCCCCCC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILVDYAGPHFWNQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33651

[Term]
id: CHEBI:51588
name: 1,4-diphenylbutadiyne
def: "An alkadiyne that has formula C16H10." []
synonym: "1,1'-buta-1,3-diyne-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenyl-1,3-butadiyne" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-diphenyl-1,3-butadiyne" RELATED [ChemIDplus:]
synonym: "diphenylbutadiyne" RELATED [NIST Chemistry WebBook:]
synonym: "(4-phenyl-1,3-butadiynyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "diphenyldiacetylene" RELATED [NIST Chemistry WebBook:]
synonym: "C16H10" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1ccc(cc1)C#CC#Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQFJYLWNWIYKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33651

[Term]
id: CHEBI:33652
name: alkatriyne
def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon triple bonds." []
synonym: "alkatriyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkatriynes" RELATED [ChEBI:]
synonym: "alkatriynes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33650

[Term]
id: CHEBI:9662
name: triacetylene
def: "An alkatriyne that has formula C6H2." []
synonym: "HC#C-C#C-C#CH" RELATED [IUPAC:]
synonym: "hexa-1,3,5-triyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "HC#CC#CC#CH" RELATED [NIST Chemistry WebBook:]
synonym: "Triacetylene" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Hexatriyne" RELATED [KEGG COMPOUND:]
synonym: "C6H2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#CC#CC#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33652

[Term]
id: CHEBI:33649
name: cyclic acetylene
def: "Cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." []
synonym: "cyclic acetylenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic acetylenes" RELATED [ChEBI:]
is_a: CHEBI:33644
is_a: CHEBI:33654

[Term]
id: CHEBI:33648
name: cycloalkyne
def: "Unsaturated monocyclic hydrocarbons having one endocyclic triple bond." []
synonym: "cycloalkynes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkynes" RELATED [ChEBI:]
is_a: CHEBI:33664
is_a: CHEBI:33649

[Term]
id: CHEBI:37815
name: cyclooctyne
def: "A cycloalkyne that has formula C8H12." []
synonym: "cyclooctyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1CCCC#CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPWOOKQUDFIEIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33648

[Term]
id: CHEBI:37816
name: cyclononyne
def: "A cycloalkyne that has formula C9H14." []
synonym: "cyclononyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1CCCC#CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXUICIMSUQBFMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33648

[Term]
id: CHEBI:37817
name: cyclodecyne
def: "A cycloalkyne that has formula C10H16." []
synonym: "cyclodecyne" EXACT [ChEBI:]
synonym: "C10H16" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1CCCCC#CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGMJEAAFHCTKBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33648

[Term]
id: CHEBI:37818
name: cycloundecyne
def: "A cycloalkyne that has formula C11H18." []
synonym: "cycloundecyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1CCCCC#CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJIYBBSKJDMKBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33648

[Term]
id: CHEBI:37819
name: cyclododecyne
def: "A cycloalkyne that has formula C12H20." []
synonym: "cyclododecyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1CCCCCC#CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYDOJAHKOHCERE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33648

[Term]
id: CHEBI:51929
name: arylacetylene
def: "An acetylene with the general formula R(1)-C#C-R(2) where at least one of R(1) or R(2) is an aryl group." []
synonym: "aryl-acetylenes" RELATED [ChEBI:]
synonym: "aryl acetylenes" RELATED [ChEBI:]
synonym: "arylacetylenes" RELATED [ChEBI:]
synonym: "aryl acetylene" RELATED [ChEBI:]
synonym: "aryl-acetylene" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:59831
name: enyne
def: "A compound containing a carbon chain that contains a carbon-carbon double bond and a carbon-carbon triple bond." []
synonym: "enynes" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:53272
name: enediyne
def: "Any organic entity containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." []
synonym: "enediynes" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:53268
name: enediyne antibiotic
def: "One of a class of bacterial natural products characterized by either a nine- or ten-membered ring containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." []
synonym: "enediyne" RELATED [ChEBI:]
synonym: "enediyne antibiotics" RELATED [ChEBI:]
synonym: "enediynes" RELATED [ChEBI:]
is_a: CHEBI:49319
is_a: CHEBI:53272

[Term]
id: CHEBI:53271
name: esperamicin
is_a: CHEBI:53268

[Term]
id: CHEBI:53273
name: esperamicin A1
def: "A naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate  moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage." []
synonym: "methyl {(1R,4Z,8R,12S,13E)-8-[(4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranosyl]-4-{[(2,6-dideoxy-4--methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy]amino}-beta-D-glucopyranosyl)oxy]-12-[(2,6-dideoxy-3-O-{4,5-dimethoxy-2-[(2-methoxyprop-2-enoyl)amino]benzoyl}-alpha-L-lyxo-hexopyranosyl)oxy]-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H80N4O22S4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38-,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJQQFQHBKUKHIS-KSFFZXMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53271

[Term]
id: CHEBI:59832
name: triyne
def: "An acetylene containing three carbon-carbon triple bonds." []
synonym: "triynes" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:59834
name: tetrayne
def: "An acetylene containing four carbon-carbon triple bonds." []
synonym: "tetraynes" RELATED [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:33663
name: cyclic hydrocarbon
synonym: "cyclic hydrocarbons" RELATED [ChEBI:]
synonym: "cyclic hydrocarbon" EXACT [ChEBI:]
is_a: CHEBI:24632
is_a: CHEBI:33598

[Term]
id: CHEBI:33658
name: arene
def: "Any monocyclic or polycyclic aromatic hydrocarbon." []
synonym: "arene" EXACT IUPAC_NAME [IUPAC:]
synonym: "arenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatic hydrocarbons" RELATED [IUPAC:]
is_a: CHEBI:33663
is_a: CHEBI:33659

[Term]
id: CHEBI:33847
name: monocyclic arene
def: "A monocyclic aromatic hydrocarbon." []
synonym: "monocyclic arenes" RELATED [ChEBI:]
is_a: CHEBI:33658

[Term]
id: CHEBI:33842
name: aromatic annulene
synonym: "aromatic annulenes" RELATED [ChEBI:]
is_a: CHEBI:33662
is_a: CHEBI:33847

[Term]
id: CHEBI:16716
name: benzene
alt_id: CHEBI:13876
alt_id: CHEBI:41187
alt_id: CHEBI:3025
alt_id: CHEBI:22703
def: "A six-carbon aromatic compound in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." []
synonym: "Pyrobenzol" RELATED [ChemIDplus:]
synonym: "benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl hydride" RELATED [UM-BBD:]
synonym: "Benzol" RELATED [ChemIDplus:]
synonym: "Pyrobenzole" RELATED [ChemIDplus:]
synonym: "[6]annulene" RELATED [NIST Chemistry WebBook:]
synonym: "Phene" RELATED [ChemIDplus:]
synonym: "Coal naphtha" RELATED [ChemIDplus:]
synonym: "Benzen" RELATED [IUPAC:]
synonym: "Benzine" RELATED [UM-BBD:]
synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus:]
synonym: "benzole" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexatriene" RELATED [UM-BBD:]
synonym: "benzene" EXACT [ChEBI:]
synonym: "Mineral naphtha" RELATED [ChemIDplus:]
synonym: "BENZENE" EXACT [PDBeChem:]
synonym: "Benzene" EXACT [KEGG COMPOUND:]
synonym: "C6H6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33842
is_a: CHEBI:22712

[Term]
id: CHEBI:35496
name: fluorobenzene
synonym: "fluorobenzenes" RELATED [ChEBI:]
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:16716

[Term]
id: CHEBI:5115
name: monofluorobenzene
def: "A fluorobenzene that has formula C6H5F." []
synonym: "monofluorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Fluorobenzene" RELATED [KEGG COMPOUND:]
synonym: "phenyl fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "Fluorbenzol" RELATED [ChEBI:]
synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35496

[Term]
id: CHEBI:31618
name: fludiazepam
def: "A 1,4-benzodiazepinone that has formula C16H12ClFN2O." []
synonym: "7-chloro-5-(o-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "fludiazepam" EXACT [ChemIDplus:]
synonym: "Erispan" RELATED [NIST Chemistry WebBook:]
synonym: "7-chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12ClFN2O" RELATED FORMULA [KEGG DRUG:]
synonym: "CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROYOYTLGDLIGBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:49603
name: lapatinib
alt_id: CHEBI:38636
alt_id: CHEBI:49602
def: "A quinazoline that has formula C29H26ClFN4O4S." []
synonym: "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine" RELATED [ChemIDplus:]
synonym: "GW 572016" RELATED [ChemIDplus:]
synonym: "Tykerb" RELATED [ChemIDplus:]
synonym: "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE" RELATED [PDBeChem:]
synonym: "C29H26ClFN4O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCFGMOOMADDAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:38530
is_a: CHEBI:24129

[Term]
id: CHEBI:7936
name: paroxetine
synonym: "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine" RELATED [ChemIDplus:]
synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paroxetine" EXACT [KEGG COMPOUND:]
synonym: "(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine" RELATED [ChemIDplus:]
synonym: "[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:38298
is_a: CHEBI:37143

[Term]
id: CHEBI:38582
name: difluorobenzene
synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Difluorbenzol" RELATED [ChEBI:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35496

[Term]
id: CHEBI:38583
name: 1,2-difluorobenzene
def: "A difluorobenzene that has formula C6H4F2." []
synonym: "1,2-difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-difluorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "o-difluorobenzene" RELATED [ChemIDplus:]
synonym: "1,2-Difluorbenzol" RELATED [ChEBI:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38582

[Term]
id: CHEBI:38584
name: 1,3-difluorobenzene
def: "A difluorobenzene that has formula C6H4F2." []
synonym: "meta-difluorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Difluorbenzol" RELATED [ChEBI:]
synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-difluorobenzene" RELATED [ChemIDplus:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEMGWPRHOOEKTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38582

[Term]
id: CHEBI:38585
name: 1,4-difluorobenzene
def: "A difluorobenzene that has formula C6H4F2." []
synonym: "p-difluorobenzene" RELATED [ChemIDplus:]
synonym: "1,4-difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-difluorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Difluorbenzol" RELATED [ChEBI:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38582

[Term]
id: CHEBI:38589
name: hexafluorobenzene
def: "A fluorobenzene that has formula C6F6." []
synonym: "hexafluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexafluorbenzol" RELATED [ChEBI:]
synonym: "perfluorobenzene" RELATED [ChemIDplus:]
synonym: "1,2,3,4,5,6-hexafluorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C6F6" RELATED FORMULA [ChEBI:]
synonym: "Fc1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQBFAOFFOQMSGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35496
is_a: CHEBI:38824

[Term]
id: CHEBI:38976
name: alkylbenzene
def: "Benzene substituted with one or more alkyl groups." []
synonym: "alkylbenzene" EXACT [ChEBI:]
synonym: "alkylbenzenes" RELATED [ChEBI:]
synonym: "Alkylbenzol" RELATED [ChEBI:]
is_a: CHEBI:22712
relationship: has_parent_hydride CHEBI:16716
is_a: CHEBI:33847

[Term]
id: CHEBI:38975
name: methylbenzene
def: "Benzene substituted with one or more methyl groups." []
synonym: "methylbenzenes" RELATED [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:38641
name: trimethylbenzene
synonym: "methylxylene" RELATED [ChemIDplus:]
synonym: "trimethyl benzene" RELATED [ChemIDplus:]
synonym: "trimethylbenzenes" RELATED [ChemIDplus:]
synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38975

[Term]
id: CHEBI:34833
name: 1,3,5-trimethylbenzene
def: "A trimethylbenzene that has formula C9H12." []
synonym: "Mesitylene" RELATED [KEGG COMPOUND:]
synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "sym-trimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "s-trimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "3,5-dimethyltoluene" RELATED [ChemIDplus:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38641

[Term]
id: CHEBI:34037
name: 1,2,3-trimethylbenzene
def: "A trimethylbenzene that has formula C9H12." []
synonym: "Hemimellitene" RELATED [KEGG COMPOUND:]
synonym: "hemellitol" RELATED [ChemIDplus:]
synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "hemimellitol" RELATED [ChemIDplus:]
synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38641

[Term]
id: CHEBI:34039
name: 1,2,4-trimethylbenzene
def: "A trimethylbenzene that has formula C9H12." []
synonym: "1,2,4-Trimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "Psi-cumene" RELATED [ChemIDplus:]
synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pseudocumol" RELATED [ChemIDplus:]
synonym: "psi-Cumene" RELATED [NIST Chemistry WebBook:]
synonym: "as-Trimethylbenzene" RELATED [ChemIDplus:]
synonym: "Uns-trimethylbenzene" RELATED [ChemIDplus:]
synonym: "1,3,4-Trimethylbenzene" RELATED [ChemIDplus:]
synonym: "Pseudocumene" RELATED [KEGG COMPOUND:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38641

[Term]
id: CHEBI:27338
name: xylene
synonym: "Dimethylbenzol" RELATED [ChEBI:]
synonym: "xilenos" RELATED [ChEBI:]
synonym: "xylenes" RELATED [ChemIDplus:]
synonym: "methyltoluene" RELATED [ChemIDplus:]
synonym: "Xylole" RELATED [ChemIDplus:]
synonym: "Xylol" RELATED [ChemIDplus:]
synonym: "dimethylbenzene" RELATED [IUPAC:]
synonym: "methyl toluene" RELATED [ChemIDplus:]
synonym: "xileno" RELATED [ChEBI:]
synonym: "xylene" EXACT [ChEBI:]
synonym: "xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38975

[Term]
id: CHEBI:28488
name: m-xylene
alt_id: CHEBI:10590
alt_id: CHEBI:25100
def: "A xylene that has formula C8H10." []
synonym: "m-methyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "m-dimethylbenzene" RELATED [UM-BBD:]
synonym: "meta-xylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Dimethylbenzol" RELATED [ChEBI:]
synonym: "m-Xylol" RELATED [UM-BBD:]
synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-xylene" RELATED [ChemIDplus:]
synonym: "m-Xylene" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dimethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "1,3-Xylene" RELATED [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27338

[Term]
id: CHEBI:28063
name: o-xylene
alt_id: CHEBI:44697
alt_id: CHEBI:25623
alt_id: CHEBI:10611
def: "A xylene that has formula C8H10." []
synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dimethylbenzol" RELATED [ChEBI:]
synonym: "2-xylene" RELATED [ChemIDplus:]
synonym: "3,4-xylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "o-Xylol" RELATED [ChemIDplus:]
synonym: "ORTHO-XYLENE" RELATED [PDBeChem:]
synonym: "o-Methyltoluene" RELATED [KEGG COMPOUND:]
synonym: "o-Xylene" EXACT [KEGG COMPOUND:]
synonym: "o-Dimethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27338

[Term]
id: CHEBI:27417
name: p-xylene
alt_id: CHEBI:25832
alt_id: CHEBI:45248
alt_id: CHEBI:10633
def: "A xylene that has formula C8H10." []
synonym: "p-Xylol" RELATED [NIST Chemistry WebBook:]
synonym: "p-dimethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "para-xylene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Dimethylbenzol" RELATED [ChEBI:]
synonym: "4-methyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-xylene" RELATED [ChemIDplus:]
synonym: "PARA-XYLENE" RELATED [PDBeChem:]
synonym: "p-Methyltoluene" RELATED [KEGG COMPOUND:]
synonym: "p-Xylene" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dimethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27338

[Term]
id: CHEBI:17578
name: toluene
alt_id: CHEBI:27022
alt_id: CHEBI:15248
alt_id: CHEBI:44023
alt_id: CHEBI:9624
def: "A methylbenzene consisting of a benzene core which bears a single methyl substituent." []
synonym: "toluene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Toluol" RELATED [NIST Chemistry WebBook:]
synonym: "phenylmethane" RELATED [ChemIDplus:]
synonym: "toluene" EXACT [ChEBI:]
synonym: "Toluen" RELATED [NIST Chemistry WebBook:]
synonym: "methylbenzene" RELATED [PDBeChem:]
synonym: "TOLUENE" EXACT [PDBeChem:]
synonym: "Toluene" EXACT [KEGG COMPOUND:]
synonym: "C7H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38975
is_a: CHEBI:27024

[Term]
id: CHEBI:22744
name: benzyl group
synonym: "phenylmethyl" RELATED [IUPAC:]
synonym: "phenylalanine side-chain" RELATED [ChEBI:]
synonym: "Bn" RELATED [ChEBI:]
synonym: "benzyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-CH2-" RELATED [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33452
is_a: CHEBI:50325

[Term]
id: CHEBI:38977
name: tetramethylbenzene
synonym: "tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38975

[Term]
id: CHEBI:38978
name: durene
alt_id: CHEBI:33180
alt_id: CHEBI:34038
def: "A tetramethylbenzene that has formula C10H14." []
synonym: "2,5-dimethyl-p-xylene" RELATED [ChemIDplus:]
synonym: "1,2,4,5-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Durol" RELATED [NIST Chemistry WebBook:]
synonym: "Durene" EXACT [KEGG COMPOUND:]
synonym: "1,2,4,5-Tetramethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(C)c(C)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQNZJJAZBFDUTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38977

[Term]
id: CHEBI:38997
name: prehnitene
def: "A tetramethylbenzene that has formula C10H14." []
synonym: "Prehnitol" RELATED [NIST Chemistry WebBook:]
synonym: "prehnitene" EXACT [ChemIDplus:]
synonym: "1,2,3,4-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOHMMEJUHBCKEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38977

[Term]
id: CHEBI:38998
name: pentamethylbenzene
def: "A methylbenzene that has formula C11H16." []
synonym: "pentamethylbenzene" EXACT [ChemIDplus:]
synonym: "Pentamethylbenzol" RELATED [ChEBI:]
synonym: "1,2,3,4,5-pentamethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38975

[Term]
id: CHEBI:39001
name: hexamethylbenzene
def: "A methylbenzene that has formula C12H18." []
synonym: "1,2,3,4,5,6-hexamethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Hexamethylbenzol" RELATED [ChEBI:]
synonym: "hexamethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "mellitene" RELATED [ChemIDplus:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUWFEBAXEOLKSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38975

[Term]
id: CHEBI:43261
name: isobutylbenzene
alt_id: CHEBI:43255
alt_id: CHEBI:33181
def: "An alkylbenzene that has formula C10H14." []
synonym: "ISOBUTYLBENZENE" EXACT [PDBeChem:]
synonym: "2-methyl-1-phenylpropane" RELATED [NIST Chemistry WebBook:]
synonym: "isobutylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phenyl-2-methylpropane" RELATED [NIST Chemistry WebBook:]
synonym: "(2-methylpropyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:28768
name: p-cymene
alt_id: CHEBI:25825
alt_id: CHEBI:10624
def: "An alkylbenzene that has formula C10H14." []
synonym: "4-methyl-1-(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-cymene" RELATED [ChemIDplus:]
synonym: "p-isopropyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "p-methylisopropylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "p-cymol" RELATED [NIST Chemistry WebBook:]
synonym: "p-methylcumene" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(1-methylethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methylbenzene" RELATED [IUPAC:]
synonym: "p-cimene" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-isopropylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "p-Cymene" EXACT [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976
is_a: CHEBI:27024

[Term]
id: CHEBI:44194
name: butylbenzene
alt_id: CHEBI:44193
alt_id: CHEBI:33182
def: "An alkylbenzene that has formula C10H14." []
synonym: "N-BUTYLBENZENE" RELATED [PDBeChem:]
synonym: "n-butylbenzene" RELATED [ChemIDplus:]
synonym: "1-phenylbutane" RELATED [NIST Chemistry WebBook:]
synonym: "butylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CCCCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:35097
name: sec-butylbenzene
def: "An alkylbenzene that has formula C10H14." []
synonym: "sec-butylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "secondary butylbenzene" RELATED [ChemIDplus:]
synonym: "sec-Butylbenzene" EXACT [KEGG COMPOUND:]
synonym: "(1-Methylpropyl)benzene" RELATED [KEGG COMPOUND:]
synonym: "s-butylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-Phenylbutane" RELATED [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:39013
name: (R)-sec-butylbenzene
def: "A sec-butylbenzene that has formula C10H14." []
synonym: "[(1R)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35097

[Term]
id: CHEBI:39014
name: (S)-sec-butylbenzene
def: "A sec-butylbenzene that has formula C10H14." []
synonym: "[(1S)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(1-methylpropyl)-benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35097

[Term]
id: CHEBI:34276
name: 1-ethyl-2-methylbenzene
def: "An alkylbenzene that has formula C9H12." []
synonym: "2-Ethyltoluene" RELATED [KEGG COMPOUND:]
synonym: "1-Ethyl-2-methylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-2-ethylbenzene" RELATED [ChemIDplus:]
synonym: "1,2-methylethylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "o-Methylethylbenzene" RELATED [KEGG COMPOUND:]
synonym: "o-Ethyltoluene" RELATED [ChemIDplus:]
synonym: "ortho-Ethyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "1-ethyl-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccccc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:34333
name: 3-Ethyltoluene
is_a: CHEBI:38976

[Term]
id: CHEBI:34656
name: cumene
def: "An alkylbenzene that has formula C9H12." []
synonym: "(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cumene" EXACT [KEGG COMPOUND:]
synonym: "Isopropylbenzene" RELATED [KEGG COMPOUND:]
synonym: "(1-Methylethyl)benzene" RELATED [ChemIDplus:]
synonym: "2-Phenylpropane" RELATED [ChemIDplus:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:16101
name: ethylbenzene
alt_id: CHEBI:45136
alt_id: CHEBI:4898
alt_id: CHEBI:14229
alt_id: CHEBI:23999
def: "An alkylbenzene that has formula C8H10." []
synonym: "alpha-methyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "Aethylbenzol" RELATED [ChEBI:]
synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHENYLETHANE" RELATED [PDBeChem:]
synonym: "Ethylenzene" RELATED [KEGG COMPOUND:]
synonym: "Ethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "Ethylbenzol" RELATED [KEGG COMPOUND:]
synonym: "Phenylethane" RELATED [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:27986
name: nitrosobenzene
alt_id: CHEBI:7597
alt_id: CHEBI:25564
alt_id: CHEBI:44191
def: "The nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene." []
synonym: "NOB" RELATED [ChEBI:]
synonym: "nitrosobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrosobenzene" EXACT [KEGG COMPOUND:]
synonym: "NITROSOBENZENE" EXACT [PDBeChem:]
synonym: "C6H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22712

[Term]
id: CHEBI:33849
name: [14]annulene
def: "An aromatic annulene that has formula C14H14." []
synonym: "cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "[14]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14" RELATED FORMULA [ChEBI:]
synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33842

[Term]
id: CHEBI:37523
name: (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
def: "A [14]annulene that has formula C14H14." []
synonym: "(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14" RELATED FORMULA [ChEBI:]
synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-ILUIUFOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33849

[Term]
id: CHEBI:37524
name: (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
def: "A [14]annulene that has formula C14H14." []
synonym: "(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14" RELATED FORMULA [ChEBI:]
synonym: "[H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,14-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-VXFXUNMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33849

[Term]
id: CHEBI:33852
name: [18]annulene
def: "An aromatic annulene that has formula C18H18." []
synonym: "cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "[18]-annulene" RELATED [NIST Chemistry WebBook:]
synonym: "[18]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18" RELATED FORMULA [ChEBI:]
synonym: "[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33842

[Term]
id: CHEBI:37520
name: (1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
def: "A [18]annulene that has formula C18H18." []
synonym: "(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18" RELATED FORMULA [ChEBI:]
synonym: "[H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-DWSNDWDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33852

[Term]
id: CHEBI:37521
name: (1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
def: "A [18]annulene that has formula C18H18." []
synonym: "(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18" RELATED FORMULA [ChEBI:]
synonym: "[H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,18-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-IYKOGQIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33852

[Term]
id: CHEBI:33848
name: polycyclic arene
def: "A polycyclic aromatic hydrocarbon." []
synonym: "PAHs" RELATED [ChEBI:]
synonym: "polycyclic aromatic hydrocarbons" RELATED [ChEBI:]
synonym: "PAH" RELATED [ChEBI:]
synonym: "polycyclic arenes" RELATED [ChEBI:]
is_a: CHEBI:33658
is_a: CHEBI:33666

[Term]
id: CHEBI:35296
name: ortho-fused polycyclic arene
synonym: "ortho-fused polycyclic arenes" RELATED [ChEBI:]
is_a: CHEBI:33848
is_a: CHEBI:35427

[Term]
id: CHEBI:35297
name: acene
def: "A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement." []
synonym: "Acen" RELATED [ChEBI:]
synonym: "Azen" RELATED [ChEBI:]
synonym: "acene" EXACT [IUPAC:]
synonym: "acenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyacenes" RELATED [ChEBI:]
synonym: "acene" EXACT [IUPAC:]
synonym: "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:51269

[Term]
id: CHEBI:35298
name: anthracene
alt_id: CHEBI:34538
alt_id: CHEBI:40737
alt_id: CHEBI:29862
def: "Polycyclic aromatic hydrocarbon comprising three fused benzene rings." []
synonym: "Anthracene" EXACT [KEGG COMPOUND:]
synonym: "ANTHRACENE" EXACT [PDBeChem:]
synonym: "Anthrazen" RELATED [ChEBI:]
synonym: "anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37089
is_a: CHEBI:46955
is_a: CHEBI:35297

[Term]
id: CHEBI:48287
name: anthracen-1-yl group
synonym: "anthracen-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-anthryl" RELATED [IUPAC:]
synonym: "C14H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48371
name: anthracen-2-yl group
synonym: "anthracen-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-anthryl" RELATED [IUPAC:]
synonym: "C14H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32600
name: tetracene
def: "An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement." []
synonym: "naphthacene" RELATED [IUPAC:]
synonym: "tetracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-benzanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "benz[b]anthracene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4ccccc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFLREYGFSNHWGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51270

[Term]
id: CHEBI:33148
name: pentacene
def: "An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement." []
synonym: "2,3:6,7-dibenzanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[b]naphthacene" RELATED [NIST Chemistry WebBook:]
synonym: "pentacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLIUAWYAILUBJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51271

[Term]
id: CHEBI:33152
name: hexacene
def: "An acene that consists of six ortho-fused benzene rings in a rectilinear arrangement." []
synonym: "hexacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSQIGGCOCHABAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51272

[Term]
id: CHEBI:33156
name: heptacene
def: "An acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement." []
synonym: "heptacene" EXACT [ChEBI:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDEZIUOWTXJEJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51273

[Term]
id: CHEBI:33165
name: octacene
def: "A member of the octacenes that has formula C34H20." []
synonym: "octacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H20" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFTXKXWAXWAZBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51274

[Term]
id: CHEBI:33170
name: nonacene
def: "An acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement." []
synonym: "nonacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H22" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIFXPOUSHBMMEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51275

[Term]
id: CHEBI:35302
name: helicene
def: "ortho-Fused polycyclic arenes in which all rings (minimum five) are angularly arranged so as to give helically shaped molecules." []
synonym: "helicenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "helicenes" RELATED [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33150
name: hexahelicene
def: "A helicene that has formula C26H16." []
synonym: "hexahelicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthro[3,4-c]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "[6]helicene" RELATED [NIST Chemistry WebBook:]
synonym: "C26H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOYPNWSDSPYOSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35302

[Term]
id: CHEBI:33153
name: heptahelicene
def: "A helicene that has formula C30H18." []
synonym: "dinaphtho[2,1-c:1',2'-g]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "heptahelicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZADYHNRFHQXTOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35302

[Term]
id: CHEBI:33158
name: octahelicene
def: "A helicene that has formula C34H20." []
synonym: "naphtho[2,1-c]phenanthro[4,3-g]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "C34H20" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJOJDDYVYWHRJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35302

[Term]
id: CHEBI:33168
name: nonahelicene
def: "A helicene that has formula C38H22." []
synonym: "diphenanthro[3,4-c:4'3'-g]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "[9]helicene" RELATED [NIST Chemistry WebBook:]
synonym: "nonahelicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H22" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKCSSGNXXHZCJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35302

[Term]
id: CHEBI:35426
name: ortho-fused bicyclic arene
synonym: "ortho-fused bicyclic arenes" RELATED [ChEBI:]
synonym: "ortho-fused bicyclic arene" EXACT [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:35428

[Term]
id: CHEBI:16482
name: naphthalene
alt_id: CHEBI:25469
alt_id: CHEBI:14638
alt_id: CHEBI:7472
alt_id: CHEBI:44619
def: "An aromatic hydrocarbon comprising two fused benzene rings." []
synonym: "Naphthalin" RELATED [NIST Chemistry WebBook:]
synonym: "Naphthalen" RELATED [ChEBI:]
synonym: "naftalina" RELATED [ChEBI:]
synonym: "naphtalene" RELATED [ChEBI:]
synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naftaleno" RELATED [ChEBI:]
synonym: "naphtaline" RELATED [ChEBI:]
synonym: "Naphthalene" EXACT [KEGG COMPOUND:]
synonym: "NAPHTHALENE" EXACT [PDBeChem:]
synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35426
is_a: CHEBI:25477

[Term]
id: CHEBI:35008
name: tetralin
def: "A member of the tetralins that has formula C10H12." []
synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "naphthalene 1,2,3,4-tetrahydride" RELATED [ChemIDplus:]
synonym: "tetralene" RELATED [NIST Chemistry WebBook:]
synonym: "Tetralin" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrahydronaphthalene" RELATED [KEGG COMPOUND:]
synonym: "C10H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXWXQJXEFPUFDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:35428
is_a: CHEBI:36786

[Term]
id: CHEBI:9123
name: sertraline
synonym: "Sertraline" EXACT [KEGG COMPOUND:]
synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine" RELATED [ChemIDplus:]
synonym: "[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:36786

[Term]
id: CHEBI:48650
name: 1,5-dimethyltetralin
def: "A member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5," []
synonym: "1,5-dimethyl-1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-DMT" RELATED [Patent:]
synonym: "1,2,3,4-tetrahydro-1,5-dimethylnaphthalene" RELATED [ChEBI:]
synonym: "C12H16" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCc2c(C)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMADLDGHUBLVMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:35428
is_a: CHEBI:36786

[Term]
id: CHEBI:48853
name: dimethylnaphthalene
is_a: CHEBI:25477
relationship: has_parent_hydride CHEBI:16482

[Term]
id: CHEBI:48615
name: 2,3-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "Guajen" RELATED [ChemIDplus:]
synonym: "2,3-DMN" RELATED [Patent:]
synonym: "2,3-dimethylnaphthalene" EXACT [ChEBI:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2ccccc2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWGUMAYGTYQSGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48614
name: 1,3-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,3-DMN" RELATED [Patent:]
synonym: "1,3-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHJMFSMPSZREIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48612
name: 1,7-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,7-DMN" RELATED [Patent:]
synonym: "1,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2cccc(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPUWFVKLHHEKGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48610
name: 1,8-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,8-DMN" RELATED [Patent:]
synonym: "1,8-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2cccc(C)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAABPYINPXYOLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48609
name: 1,4-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,4-DMN" RELATED [Patent:]
synonym: "1,4-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=APQSQLNWAIULLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:34052
name: 1,2-dimethylnaphthalene
synonym: "1,2-DMN" RELATED [Patent:]
synonym: "1,2-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dimethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "Cc1ccc2ccccc2c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNLZIZAQLLYXTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48608
name: 1,5-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,5-DMN" RELATED [Patent:]
synonym: "1,5-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2c(C)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDDBCEWUYXVGCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:34065
name: 1,6-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1,6-DMN" RELATED [Patent:]
synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2c(C)cccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBMXCNPQDUJNHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:34251
name: 2,6-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "2,6-DMN" RELATED [Patent:]
synonym: "2,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "2,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2cc(C)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGYNBBAUIYTWBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:48632
name: 2,7-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "2,7-DMN" RELATED [Patent:]
synonym: "2,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2ccc(C)cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQYSMQNJLZKPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48853

[Term]
id: CHEBI:50631
name: nitronaphthalene
synonym: "nitronaphthalenes" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:51132

[Term]
id: CHEBI:50632
name: mononitronaphthalene
synonym: "C10H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50631

[Term]
id: CHEBI:34104
name: 1-nitronaphthalene
def: "A mononitronaphthalene that has formula C10H7NO2." []
synonym: "1-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Nitronaphthalene" EXACT [KEGG COMPOUND:]
synonym: "alpha-nitronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "Nitrol" RELATED [ChemIDplus:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJKGJBPXVHTNJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50632

[Term]
id: CHEBI:50637
name: 2-nitronaphthalene
def: "A mononitronaphthalene that has formula C10H7NO2." []
synonym: "2-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-nitronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJYJZEAJZXVAMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50632

[Term]
id: CHEBI:50636
name: dinitronaphthalene
synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50631

[Term]
id: CHEBI:50638
name: 1,3-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "1,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULALSFRIGPMWRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50639
name: 1,4-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "1,4-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQBQDMFMXMUHAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50640
name: 1,5-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "1,5-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUTCJXFCHHDFJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50641
name: 1,7-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "1,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAIDGMWHINKYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50642
name: 1,8-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "1,8-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVCSMMMOCOTIHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50644
name: 2,3-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "2,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBKNJPIEUANCFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50645
name: 2,7-dinitronaphthalene
def: "A dinitronaphthalene that has formula C10H6N2O4." []
synonym: "2,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFDWAIQLYHEUIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50636

[Term]
id: CHEBI:50715
name: methylnaphthalene
synonym: "C11H10" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25477

[Term]
id: CHEBI:50717
name: 1-methylnaphthalene
alt_id: CHEBI:34094
alt_id: CHEBI:19066
def: "A methylnaphthalene that has formula C11H10." []
synonym: "alpha-methylnaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Methylnaphthalene" RELATED [KEGG COMPOUND:]
synonym: "1-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50715

[Term]
id: CHEBI:50720
name: 2-methylnaphthalene
alt_id: CHEBI:19705
alt_id: CHEBI:34296
def: "A methylnaphthalene that has formula C11H10." []
synonym: "beta-Methylnaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Methylnaphthalene" RELATED [KEGG COMPOUND:]
synonym: "2-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIMMUPPBPVKWKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50715

[Term]
id: CHEBI:52431
name: naphthalene 1,2-oxide
def: "An arene epoxide that has formula C10H8O." []
synonym: "Naphthalene-1,2-oxide" RELATED [ChemIDplus:]
synonym: "1,2-Epoxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:]
synonym: "1,2-Epoxy-1,2-dihydro-naphthalene" RELATED [ChemIDplus:]
synonym: "1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene 1,2-epoxide" RELATED [ChEBI:]
synonym: "C10H8O" RELATED FORMULA [ChEBI:]
synonym: "O1C2C=Cc3ccccc3C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQIJIALOJPIKGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37410
relationship: has_parent_hydride CHEBI:16482

[Term]
id: CHEBI:33998
name: (1R,2S)-naphthalene 1,2-oxide
def: "A naphthalene 1,2-oxide that has formula C10H8O." []
synonym: "(1R,2S)-1,2-epoxy-1,2-dihydronaphthalene" RELATED [ChEBI:]
synonym: "(1R,2S)-Naphthalene 1,2-oxide" EXACT [KEGG COMPOUND:]
synonym: "(1aS,7bR)-1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(1R,2S)-Naphthalene epoxide" RELATED [ChEBI:]
synonym: "(+)-1R,2S-Naphthalene epoxide" RELATED [ChEBI:]
synonym: "(1R,2S)-Naphthalene epoxide" RELATED [KEGG COMPOUND:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@H]2C=Cc3ccccc3[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQIJIALOJPIKGX-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52431

[Term]
id: CHEBI:31249
name: azulene
def: "A member of the azulenes that has formula C10H8." []
synonym: "Azulen" RELATED [ChEBI:]
synonym: "Azulene" EXACT [KEGG COMPOUND:]
synonym: "azulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopentacycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cccc2cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35426
is_a: CHEBI:38096
is_a: CHEBI:50553

[Term]
id: CHEBI:41921
name: 1H-indene
alt_id: CHEBI:33051
alt_id: CHEBI:41918
def: "An ortho-fused bicyclic arene that has formula C9H8." []
synonym: "1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "indene" RELATED [NIST Chemistry WebBook:]
synonym: "Inden" RELATED [ChemIDplus:]
synonym: "indonaphthene" RELATED [ChemIDplus:]
synonym: "INDENE" RELATED [PDBeChem:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35426
is_a: CHEBI:37910

[Term]
id: CHEBI:34785
name: heptachlor
def: "A cyclodiene organochlorine insecticide that has formula C10H5Cl7." []
synonym: "Heptachlor" EXACT [KEGG COMPOUND:]
synonym: "Heptamul" RELATED [NIST Chemistry WebBook:]
synonym: "Heptachlorane" RELATED [KEGG COMPOUND:]
synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chlorochlordene" RELATED [ChemIDplus:]
synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" RELATED [IUPAC:]
synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" RELATED [ChemIDplus:]
synonym: "C10H5Cl7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRCCEHPWNOQAEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23457
relationship: has_parent_hydride CHEBI:41921

[Term]
id: CHEBI:33079
name: biphenylene
def: "An ortho-fused tricyclic hydrocarbon that has formula C12H8." []
synonym: "diphenylene" RELATED [ChemIDplus:]
synonym: "biphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dibenzocyclobutadiene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-biphenylene" RELATED [NIST Chemistry WebBook:]
synonym: "cyclobutadibenzene" RELATED [ChemIDplus:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1ccccc-21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFVTZJHWGZSXFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:37089

[Term]
id: CHEBI:28266
name: fluorene
alt_id: CHEBI:5112
alt_id: CHEBI:24058
def: "An ortho-fused tricyclic hydrocarbon that has formula C13H10." []
synonym: "9H-fluorene" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorene" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-biphenylenemethane" RELATED [NIST Chemistry WebBook:]
synonym: "Fluoren" RELATED [ChEBI:]
synonym: "Diphenylenemethane" RELATED [KEGG COMPOUND:]
synonym: "Fluorene" EXACT [KEGG COMPOUND:]
synonym: "2,2'-Methylenebiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C13H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIHNNTQXNPWCJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:37089

[Term]
id: CHEBI:17356
name: 2-acetamidofluorene
alt_id: CHEBI:981
alt_id: CHEBI:19431
alt_id: CHEBI:11494
alt_id: CHEBI:40645
def: "An ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2." []
synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-FAA" RELATED [NIST Chemistry WebBook:]
synonym: "2-AAF" RELATED [NIST Chemistry WebBook:]
synonym: "N-fluoren-2-ylacetamide" RELATED [NIST Chemistry WebBook:]
synonym: "2-Acetamidofluorene" EXACT [KEGG COMPOUND:]
synonym: "N-2-Fluorenylacetamide" RELATED [KEGG COMPOUND:]
synonym: "C15H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZIHNRWJTSTCEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28266
is_a: CHEBI:19432

[Term]
id: CHEBI:1224
name: 2-nitrofluorene
def: "A nitroarene that has formula C13H9NO2." []
synonym: "NF" RELATED [KEGG COMPOUND:]
synonym: "2-nitro-9H-fluorene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitrofluorene" EXACT [KEGG COMPOUND:]
synonym: "Nitrofluorene" RELATED [ChemIDplus:]
synonym: "C13H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C13H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFOHWECQTFIEIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51132

[Term]
id: CHEBI:24059
name: fluorenes
def: "An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane." []
relationship: has_parent_hydride CHEBI:28266
is_a: CHEBI:35296

[Term]
id: CHEBI:28234
name: (+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene
alt_id: CHEBI:4
alt_id: CHEBI:18432
synonym: "O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEUONYFZDLXHIB-AAEUAGOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24059

[Term]
id: CHEBI:19432
name: 2-acetamidofluorenes
is_a: CHEBI:24059

[Term]
id: CHEBI:17931
name: N-hydroxy-2-acetamidofluorene
alt_id: CHEBI:21734
alt_id: CHEBI:12511
alt_id: CHEBI:7294
alt_id: CHEBI:12599
def: "A 2-acetamidofluorene that has formula C15H13NO2." []
synonym: "N-Hydroxy-N-acetyl-2-aminofluorene" RELATED [ChemIDplus:]
synonym: "2-(N-Acetylhydroxylamino)fluorene" RELATED [ChemIDplus:]
synonym: "N-(9H-fluoren-2-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(N-Hydroxyacetamido)fluorene" RELATED [ChemIDplus:]
synonym: "N-Fluoren-2-ylacetohydroxamic acid" RELATED [ChemIDplus:]
synonym: "Hydroxyacetylaminofluorene" RELATED [ChemIDplus:]
synonym: "Fluorenyl-2-acethydroxamic acid" RELATED [ChemIDplus:]
synonym: "N-hydroxy-2-acetamidofluorene" EXACT [ChEBI:]
synonym: "N-Hydroxy-2-acetamidofluorene" EXACT [KEGG COMPOUND:]
synonym: "C15H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOKUIEGXJHVFDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19432

[Term]
id: CHEBI:16904
name: fluoren-9-ol
alt_id: CHEBI:5110
alt_id: CHEBI:24055
alt_id: CHEBI:14269
def: "A fluorene that has formula C13H10O." []
synonym: "9H-fluoren-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Fluorenol" RELATED [KEGG COMPOUND:]
synonym: "Diphenylene carbinol" RELATED [KEGG COMPOUND:]
synonym: "9-Hydroxyfluorene" RELATED [KEGG COMPOUND:]
synonym: "Fluoren-9-ol" EXACT [KEGG COMPOUND:]
synonym: "9-hydroxyfluorene" RELATED [ChEBI:]
synonym: "9-fluorenol" RELATED [ChEBI:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24059

[Term]
id: CHEBI:24057
name: fluoren-9-ones
is_a: CHEBI:24059

[Term]
id: CHEBI:17922
name: fluoren-9-one
alt_id: CHEBI:14270
alt_id: CHEBI:5111
alt_id: CHEBI:24056
def: "An ortho-fused polycyclic arene that consists of 9H-fluorene bearing an oxo substituent at position 9." []
synonym: "Fluorenone" RELATED [ChemIDplus:]
synonym: "9-Oxofluorene" RELATED [ChemIDplus:]
synonym: "9H-fluoren-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenylene ketone" RELATED [ChemIDplus:]
synonym: "9-Fluorenone" RELATED [KEGG COMPOUND:]
synonym: "Fluoren-9-one" EXACT [KEGG COMPOUND:]
synonym: "9-fluorenone" RELATED [ChEBI:]
synonym: "C13H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLQWCDOCJODRMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24057

[Term]
id: CHEBI:24657
name: hydroxy-9-fluorenones
is_a: CHEBI:24059

[Term]
id: CHEBI:27473
name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone
alt_id: CHEBI:19875
alt_id: CHEBI:1375
is_a: CHEBI:24657

[Term]
id: CHEBI:27665
name: 4-Hydroxy-9-fluorenone
alt_id: CHEBI:1850
alt_id: CHEBI:20387
is_a: CHEBI:24657

[Term]
id: CHEBI:24699
name: hydroxyfluorenes
is_a: CHEBI:24059

[Term]
id: CHEBI:28565
name: 1,2-dihydroxyfluorene
alt_id: CHEBI:18894
alt_id: CHEBI:506
def: "A hydroxyfluorene that has formula C13H10O2." []
synonym: "9H-fluorene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydroxyfluorene" EXACT [KEGG COMPOUND:]
synonym: "C13H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc-2c(Cc3ccccc-23)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQLOWXRDVDYRGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24699

[Term]
id: CHEBI:28752
name: 3,4-Dihydroxyfluorene
alt_id: CHEBI:1381
alt_id: CHEBI:19882
is_a: CHEBI:24699

[Term]
id: CHEBI:35641
name: dibenzannulene
synonym: "dibenzannulene" EXACT [ChEBI:]
synonym: "dibenzannulenes" RELATED [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:35642
name: dibenzo[a,d][7]annulene
def: "A dibenzannulene that has formula C15H12." []
synonym: "5H-dibenzo[a,d]cycloheptene" RELATED [ChEBI:]
synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPJORFLSOJAUNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35641

[Term]
id: CHEBI:7640
name: nortriptyline
def: "A tricyclic antidepressant that has formula C19H21N." []
synonym: "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Noritren" RELATED [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "Aventyl" RELATED [ChemIDplus:]
synonym: "Ateben" RELATED [ChemIDplus:]
synonym: "desmethylamitriptyline" RELATED [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Avantyl" RELATED [ChemIDplus:]
synonym: "demethylamitriptyline" RELATED [ChemIDplus:]
synonym: "Sensaval" RELATED [ChemIDplus:]
synonym: "Psychostyl" RELATED [NIST Chemistry WebBook:]
synonym: "Nortriptyline" EXACT [KEGG COMPOUND:]
synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642

[Term]
id: CHEBI:8597
name: protriptyline
def: "A tricyclic antidepressant that has formula C19H21N." []
synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene" RELATED [ChemIDplus:]
synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "amimetilina" RELATED [ChemIDplus:]
synonym: "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "Protriptyline" EXACT [KEGG COMPOUND:]
synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642

[Term]
id: CHEBI:3996
name: cyclobenzaprine
alt_id: CHEBI:128119
def: "5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm." []
synonym: "ciclobenzaprina" RELATED INN [ChemIDplus:]
synonym: "Cyclobenzaprine" EXACT [KEGG COMPOUND:]
synonym: "cyclobenzaprine" RELATED INN [ChemIDplus:]
synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclobenzaprinum" RELATED INN [ChemIDplus:]
synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine" RELATED [ChEMBL:]
synonym: "C20H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642

[Term]
id: CHEBI:28851
name: phenanthrene
alt_id: CHEBI:44893
alt_id: CHEBI:8051
alt_id: CHEBI:25951
def: "A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'" []
synonym: "Phenanthren" RELATED [ChemIDplus:]
synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHENANTHRENE" EXACT [PDBeChem:]
synonym: "Phenanthracene" RELATED [KEGG COMPOUND:]
synonym: "Phenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNPNZTXNASCQKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:37089
is_a: CHEBI:25961

[Term]
id: CHEBI:39423
name: perfluorophenanthrene
def: "A fluorocarbon that has formula C14F24." []
synonym: "Phenanthrene,tetracosafluorotetradecahydro-" RELATED [ChemIDplus:]
synonym: "tetracosafluorotetradecahydrophenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14F24" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKENRHXGDUPTEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:28851

[Term]
id: CHEBI:35299
name: dibenz[a,h]anthracene
alt_id: CHEBI:34684
alt_id: CHEBI:18901
def: "An ortho-fused polycyclic arene that has formula C22H14." []
synonym: "DBA" RELATED [ChemIDplus:]
synonym: "1,2:5,6-Dibenzanthracene" RELATED [KEGG COMPOUND:]
synonym: "Dibenz[a,h]anthracene" EXACT [KEGG COMPOUND:]
synonym: "C22H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHRCREOYAASXPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33169
name: nonaphene
def: "An ortho-fused polycyclic arene that has formula C38H22." []
synonym: "nonaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H22" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDJONNIVGBHMQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33160
name: octaphene
def: "An ortho-fused polycyclic arene that has formula C34H20." []
synonym: "octaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H20" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTFQBTLMPISHTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33155
name: heptaphene
def: "An ortho-fused polycyclic arene that has formula C30H18." []
synonym: "heptaphene" EXACT [ChEBI:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACJRMEVDTSKFDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33151
name: hexaphene
def: "An ortho-fused polycyclic arene that has formula C26H16." []
synonym: "hexaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKIFBGYEEVFWTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33147
name: pentaphene
def: "An ortho-fused polycyclic arene that has formula C22H14." []
synonym: "pentaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3:6,7-dibenzphenanthrene" RELATED [ChemIDplus:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQQSUOJIMKJQHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33090
name: picene
def: "An ortho-fused polycyclic arene that has formula C22H14." []
synonym: "1,2:7,8-dibenzophenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "beta,beta-binaphthyleneethene" RELATED [NIST Chemistry WebBook:]
synonym: "picene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-benzchrysene" RELATED [ChemIDplus:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBROPGWFBFCKAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33171
name: tetranaphthylene
def: "An ortho-fused polycyclic arene that has formula C40H24." []
synonym: "tetranaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H24" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXHSCLHPAXBJGN-VRPJMXLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33172
name: octaphenylene
def: "An ortho-fused polycyclic arene that has formula C48H32." []
synonym: "octaphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H32" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOAKQZUXUXSOTC-QYONKELQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33154
name: trinaphthylene
def: "An ortho-fused polycyclic arene that has formula C30H18." []
synonym: "trinaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGXOVVAJURGPLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33149
name: tetraphenylene
def: "An ortho-fused polycyclic arene that has formula C24H16." []
synonym: "tetraphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTQYWNARBMKMCX-LEYBOLSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33157
name: hexaphenylene
def: "An ortho-fused polycyclic arene that has formula C36H24." []
synonym: "C36H24" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H24/c1-2-14-26-25(13-1)27-15-3-4-17-29(27)31-19-7-8-21-33(31)35-23-11-12-24-36(35)34-22-10-9-20-32(34)30-18-6-5-16-28(26)30/h1-24H/b27-25-,28-26-,31-29-,32-30-,35-33-,36-34-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OANQELUUJGCUOQ-GJGIIVRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:51348
name: tetraphene
alt_id: CHEBI:33088
alt_id: CHEBI:34557
def: "An angular ortho-fused polycyclic arene consisting of four fused benzene rings." []
synonym: "benzanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Benzanthrazen" RELATED [ChemIDplus:]
synonym: "2,3-benzphenanthrene" RELATED [ChemIDplus:]
synonym: "tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthanthracene" RELATED [ChemIDplus:]
synonym: "1,2-Benzanthracene" RELATED [KEGG COMPOUND:]
synonym: "Benz[a]anthracene" RELATED [KEGG COMPOUND:]
synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cc3c(ccc4ccccc34)cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXBHBZVCASKNBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:51067

[Term]
id: CHEBI:51687
name: chrysene
alt_id: CHEBI:34639
alt_id: CHEBI:33087
def: "An ortho-fused polycyclic arene that has formula C18H12." []
synonym: "1,2-Benzophenanthrene" RELATED [KEGG COMPOUND:]
synonym: "Chrysene" EXACT [KEGG COMPOUND:]
synonym: "Benz[a]phenanthrene" RELATED [KEGG COMPOUND:]
synonym: "chrysene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysen" RELATED [ChEBI:]
synonym: "1,2,5,6-dibenzonaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[a]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc1c3ccccc3ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDECIBYCCFPHNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:33080
name: triphenylene
def: "An ortho-fused polycyclic arene that has formula C18H12." []
synonym: "9,10-benzophenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "triphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isochrysene" RELATED [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)c1ccccc1c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLGBZMMZGDRARJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:48388
name: cyclopenta[l]phenanthrene
def: "An ortho-fused polycyclic arene that has formula C17H12." []
synonym: "2H-cyclopenta[l]phenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H12" RELATED FORMULA [ChEBI:]
synonym: "C1C=c2c3ccccc3c3ccccc3c2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZFTXMNGGSHPNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296

[Term]
id: CHEBI:254496
name: 7,12-dimethyltetraphene
alt_id: CHEBI:59032
def: "A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke." []
synonym: "7,12-Dimethylbenz(a)anthracene" RELATED [ChemIDplus:]
synonym: "7,12-DMBA" RELATED [NIST Chemistry WebBook:]
synonym: "6,7-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:]
synonym: "7,12-Dimethylbenzanthracene" RELATED [ChemIDplus:]
synonym: "7,12-Dimethylbenzanthrancene" RELATED [ChemIDplus:]
synonym: "9,10-Dimethyl-1,2-benzanthrazen" RELATED [ChemIDplus:]
synonym: "9,10-Dimethylbenz(a)anthracene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Dimethyl-2,3-benzphenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:]
synonym: "7,12-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:]
synonym: "7,12-Dimethyl-1:2-benz(a)anthracene" RELATED [ChemIDplus:]
synonym: "7,12-dimethylbenzo[a]anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,12-dimethylbenzo[a]anthracene" RELATED [ChEBI:]
synonym: "DMBA" RELATED [ChEBI:]
synonym: "C20H16" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2ccccc2c(C)c2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARSRBNBHOADGJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51067
is_a: CHEBI:35296

[Term]
id: CHEBI:35300
name: ortho- and peri-fused polycyclic arene
synonym: "ortho- and peri-fused polycyclic arenes" RELATED [ChEBI:]
is_a: CHEBI:33639
is_a: CHEBI:33848

[Term]
id: CHEBI:33081
name: acenaphthylene
def: "A member of the acenaphthylenes that has formula C12H8." []
synonym: "acenaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopenta[de]naphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "c1cc2C=Cc3cccc(c1)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXGDTGSAIMULJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300
is_a: CHEBI:38033
is_a: CHEBI:51120

[Term]
id: CHEBI:33082
name: phenalene
def: "An ortho- and peri-fused tricyclic hydrocarbon that has formula C13H10." []
synonym: "perinaphthene" RELATED [NIST Chemistry WebBook:]
synonym: "1H-benzonaphthene" RELATED [NIST Chemistry WebBook:]
synonym: "phenalene" EXACT [ChemIDplus:]
synonym: "1H-phenalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDJOIMJURHQYDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300
is_a: CHEBI:51120

[Term]
id: CHEBI:33083
name: fluoranthene
def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." []
synonym: "benzo[jk]fluorene" RELATED [NIST Chemistry WebBook:]
synonym: "fluoranthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1cccc3cccc-2c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVEPBJHOBDJJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:48302
name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups." []
synonym: "7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,10-bis-(4-bromo-phenyl)-8,9-bis-(4-octyl-phenyl)-fluoranthen" RELATED [Patent:]
synonym: "C56H56Br2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPJKLKNFAIAUMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:33083
is_a: CHEBI:37141

[Term]
id: CHEBI:48301
name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene
def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups." []
synonym: "7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen" RELATED [Patent:]
synonym: "7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H24Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGZZVDYUQJYNBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:33083
is_a: CHEBI:37141

[Term]
id: CHEBI:48303
name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene
def: "An organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively." []
synonym: "7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,10-Bis-(4-bromo-phenyl)-8-nonyl-9-octyl-fluoranthen" RELATED [Patent:]
synonym: "C45H50Br2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFHSRKRLTIOEAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:33083
is_a: CHEBI:37141

[Term]
id: CHEBI:33085
name: acephenanthrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." []
synonym: "4,5-benzoacenaphthylene" RELATED [ChemIDplus:]
synonym: "acephenanthrylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cc1C=Cc3cccc2c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQFPKRNUGBRTAR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:33086
name: aceanthrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." []
synonym: "aceanthrylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c3C=Cc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDPAVWAQGBGGHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:34342
name: 3-methylcholanthrene
def: "A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position." []
synonym: "3-Methylcholanthrene" EXACT [KEGG COMPOUND:]
synonym: "3-methyl-1,2-dihydrobenzo[j]aceanthrylene" RELATED [IUPAC:]
synonym: "MC" RELATED [ChemIDplus:]
synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" RELATED [ChemIDplus:]
synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-Methylcholanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "20-MC" RELATED [ChemIDplus:]
synonym: "Methylcholanthrene" RELATED [ChemIDplus:]
synonym: "3-MCA" RELATED [ChemIDplus:]
synonym: "20-Methylcholanthrene" RELATED [ChemIDplus:]
synonym: "3-MC" RELATED [ChemIDplus:]
synonym: "MCA" RELATED [ChemIDplus:]
synonym: "C21H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPQNQXQZIWHJRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:34565
name: benzo[b]fluoranthene
def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." []
synonym: "BF" RELATED [ChEBI:]
synonym: "B(b)F" RELATED [ChemIDplus:]
synonym: "Benzo[b]fluoranthene" EXACT [KEGG COMPOUND:]
synonym: "2,3-Benzfluoranthene" RELATED [ChemIDplus:]
synonym: "3,4-Benzfluoranthene" RELATED [KEGG COMPOUND:]
synonym: "benzo[e]acephenanthrylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Benzofluoranthene" RELATED [ChemIDplus:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTOVXSOBNPWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:35861
name: dibenzo[a,l]pyrene
def: "An ortho- and peri-fused polycyclic arene that has formula C24H14." []
synonym: "1,2,9,10-Dibenzopyrene" RELATED [ChemIDplus:]
synonym: "DBP" RELATED [ChEBI:]
synonym: "1,2:3,4-Dibenzopyrene" RELATED [ChemIDplus:]
synonym: "2,3:4,5-Dibenzopyrene" RELATED [ChemIDplus:]
synonym: "Dibenzo[def,p]chrysene" RELATED [NIST Chemistry WebBook:]
synonym: "4,5,6,7-Dibenzpyrene" RELATED [ChemIDplus:]
synonym: "naphtho[1,2,3,4-pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2:9,10-Dibenzopyrene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4-Dibenzpyrene" RELATED [ChemIDplus:]
synonym: "Db(a,l)p" RELATED [ChemIDplus:]
synonym: "Dibenzo(d,e,f,p)chrysene" RELATED [ChemIDplus:]
synonym: "C24H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNTHRSHGARDABO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:29863
name: coronene
def: "An ortho- and peri-fused polycyclic arene that has formula C24H12." []
synonym: "hexabenzobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "coronene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:29861
name: perylene
def: "A member of the perylenes that has formula C20H12." []
synonym: "Perylen" RELATED [ChEBI:]
synonym: "peri-dinaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "dibenz[de,kl]anthracene" RELATED [NIST Chemistry WebBook:]
synonym: "perilene" RELATED [NIST Chemistry WebBook:]
synonym: "perylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-perylene" RELATED [ChemIDplus:]
synonym: "C20H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSHWQDPOILHKBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300
is_a: CHEBI:60201

[Term]
id: CHEBI:33091
name: ovalene
def: "An ortho- and peri-fused polycyclic arene that has formula C32H14." []
synonym: "ovalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H14" RELATED FORMULA [ChEBI:]
synonym: "c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSQODMMMSXHVCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:33159
name: pyranthrene
def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." []
synonym: "pyranthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNKHTYQPVMAJSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:33095
name: rubicene
def: "An ortho- and peri-fused polycyclic arene that has formula C26H14." []
synonym: "rubicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)c1cccc3c4c5ccccc5c5cccc(c2c13)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMKFBRKHHLWKDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:33089
name: pleiadene
def: "An ortho- and peri-fused polycyclic arene that has formula C18H12." []
synonym: "pleiadene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzopleiadiene" RELATED [ChemIDplus:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cccc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIJNSQQKNIVDPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:39106
name: pyrene
alt_id: CHEBI:34940
alt_id: CHEBI:29860
def: "An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system." []
synonym: "Pyrene" EXACT [KEGG COMPOUND:]
synonym: "benzo[def]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "Pyren" RELATED [ChemIDplus:]
synonym: "pyrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-pyrene" RELATED [NIST Chemistry WebBook:]
synonym: "C16H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cc2ccc3cccc4ccc(c1)c2c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:48519
name: 8H-cyclopenta[a]acenaphthylene
def: "An ortho- and peri-fused polycyclic arene that has formula C15H10." []
synonym: "8H-cyclopenta[a]acenaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10" RELATED FORMULA [ChEBI:]
synonym: "C1C=C2C(=C1)c1cccc3cccc2c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AISVOBZYODPANH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:32987
name: kekulene
def: "An ortho- and peri-fused polycyclic arene that has formula C48H24." []
synonym: "[12]kekulene" RELATED [ChEBI:]
synonym: "C48H24" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYPKKLUFDMGLAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:49267
name: bisanthene
def: "An ortho- and peri-fused polycyclic arene that has formula C28H14." []
synonym: "phenanthro[1,10,9,8-opqra]perylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bisanthen" RELATED [ChEBI:]
synonym: "C28H14" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYQHWGXLBQHJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:5835
name: hypericin
def: "A carbopolycyclic compound that has formula C30H16O8." []
synonym: "1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione" RELATED [Patent:]
synonym: "hipericina" RELATED [ChEBI:]
synonym: "Hyperizin" RELATED [ChEBI:]
synonym: "Hypericin" EXACT [KEGG COMPOUND:]
synonym: "hypericum red" RELATED [ChemIDplus:]
synonym: "hypericine" RELATED [ChEBI:]
synonym: "1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTXNYTINYBABQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35294
relationship: has_parent_hydride CHEBI:49267

[Term]
id: CHEBI:29865
name: benzo[a]pyrene
alt_id: CHEBI:22716
alt_id: CHEBI:3045
def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings." []
synonym: "3,4-Benzopyrene" RELATED [NIST Chemistry WebBook:]
synonym: "(B(a)P)" RELATED [ChEBI:]
synonym: "BP" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzo[def]chrysene" RELATED [ChEBI:]
synonym: "Benzo(a)pyrene" RELATED [ChemIDplus:]
synonym: "3,4-Benzpyrene" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-BP" RELATED [NIST Chemistry WebBook:]
synonym: "Benzpyrene" RELATED [KEGG COMPOUND:]
synonym: "Benzo[a]pyrene" EXACT [KEGG COMPOUND:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMMWHPNWAFZXNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:30614
name: benzo[a]pyrene diol epoxide I
def: "An epoxide that has formula C20H14O3." []
synonym: "7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "BPDE" RELATED [ChemIDplus:]
synonym: "BP 7,8-Diol-9,10-epoxide 2" RELATED [ChemIDplus:]
synonym: "Benzo(a)pyrene diol epoxide" RELATED [ChemIDplus:]
synonym: "7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzo(a)pyrene diolepoxide I" RELATED [ChemIDplus:]
synonym: "C20H14O3" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQEPMTIXHXSFOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:29865

[Term]
id: CHEBI:34567
name: benzo[e]pyrene
def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC." []
synonym: "1,2-Benzopyrene" RELATED [ChemIDplus:]
synonym: "4,5-Benzpyrene" RELATED [ChemIDplus:]
synonym: "benzo[e]pyrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-Benzpyrene" RELATED [ChemIDplus:]
synonym: "B(e)P" RELATED [ChemIDplus:]
synonym: "Benzo(l)pyrene" RELATED [ChemIDplus:]
synonym: "4,5-Benzopyrene" RELATED [ChemIDplus:]
synonym: "Benzo[e]pyrene" EXACT [KEGG COMPOUND:]
synonym: "1,2-Benzpyrene" RELATED [KEGG COMPOUND:]
synonym: "Benzo(e)pyrene" RELATED [ChemIDplus:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)c1cccc3ccc4cccc2c4c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXVHTIQJNYSSKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:50074
name: terrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." []
synonym: "chalkacene" RELATED [ChemIDplus:]
synonym: "Terrylen" RELATED [ChEBI:]
synonym: "tribenzo[de,kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H16" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIGSSBUECAXJBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51385
name: circumcircumcoronene
def: "An ortho- and peri-fused polycyclic arene that has formula C96H24." []
synonym: "C96H24" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUFSDFDJYHRYPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51386
name: circumcoronene
def: "An ortho- and peri-fused polycyclic arene that has formula C54H18." []
synonym: "C54H18" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICKDBJSKNOTKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51399
name: circumcircumpyrene
def: "An ortho- and peri-fused polycyclic arene that has formula C80H22." []
synonym: "C80H22" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c%10c7c%11c8c%12c%13c9c%14c%10c%15c%16c1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C80H22/c1-5-27-15-35-19-31-9-10-32-21-37-17-29-7-3-25-14-26-4-8-30-18-38-22-34-12-11-33-20-36-16-28-6-2-24-13-23(1)39-43(27)57-51(35)61-47(31)48(32)63-53(37)59-45(29)41(25)56-42(26)46(30)60-54(38)64-50(34)49(33)62-52(36)58-44(28)40(24)55(39)65-67(57)75-71(61)73(63)77-69(59)66(56)70(60)78-74(64)72(62)76(68(58)65)79(75)80(77)78/h1-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGMKMSWTTZJHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51400
name: circumovalene
def: "An ortho- and peri-fused polycyclic arene that has formula C66H20." []
synonym: "C66H20" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWGPZJNNMXXFQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51401
name: circumpyrene
def: "An ortho- and peri-fused polycyclic arene that has formula C42H16." []
synonym: "dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H16" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYQKNXGEKCVVCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51410
name: quaterrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C40H20." []
synonym: "benzo[1,2,3-cd:4,5,6-c'd']diperylene" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[5,10]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzo[10,5]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" RELATED [NIST Chemistry WebBook:]
synonym: "C40H20" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGVMPKQSTZIOIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51411
name: circumbiphenyl
def: "An ortho- and peri-fused polycyclic arene that has formula C38H16." []
synonym: "naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene" RELATED [NIST Chemistry WebBook:]
synonym: "C38H16" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEWSIRCXMVBNRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51412
name: circumanthracene
def: "An ortho- and peri-fused polycyclic arene that has formula C40H16." []
synonym: "phenanthro[3,4,5,6-bcdef]ovalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H16" RELATED FORMULA [ChEBI:]
synonym: "c1cc2ccc3cc4cc5ccc6ccc7ccc8cc9cc%10ccc1c1c2c3c2c4c3c5c6c7c8c3c9c2c%101" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEDMWEAVHLDAAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51413
name: circumtrindene
def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." []
synonym: "triacenaphtho[3,2,1,8-cdefg:3',2',1',8'-ijklm:3'',2'',1'',8''-opqra]triphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c(c91)c1c8c7c6c1c1c5c4c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMGQDOOJOCPYIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:51414
name: hexacyclopentacoronene
def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." []
synonym: "hexacyclopenta[bc,ef,hi,kl,no,qr]coronene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c1c(c%11%12)c(c9%10)c(c78)c(c56)c1c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H12/c1-2-14-16-5-6-19-20-9-10-22-24-12-11-23-21-8-7-18-17-4-3-15-13(1)25(14)31-32(26(15)17)34(28(18)21)36(30(23)24)35(29(20)22)33(31)27(16)19/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPYSJPHHGZPDFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35300

[Term]
id: CHEBI:28749
name: aryl beta-D-glucoside
alt_id: CHEBI:13824
alt_id: CHEBI:22641
alt_id: CHEBI:2858
synonym: "aryl beta-D-glucoside" EXACT [ChEBI:]
synonym: "aryl beta-D-glucosides" RELATED [ChEBI:]
synonym: "an aryl beta-D-glucoside" RELATED [UniProt:]
synonym: "Aryl beta-D-glucoside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22798

[Term]
id: CHEBI:51198
name: calixarene
def: "A macrocycle composed of 1,3-phenylene groups linked by methylene groups. The number of 1,3-phenylene units in the macrocycle is denoted by the \"n\" in calix[n]arene name." []
synonym: "calix[n]arenes" RELATED [ChEBI:]
synonym: "calixarenes" RELATED [ChEBI:]
synonym: "calix[n]arene" RELATED [ChEBI:]
is_a: CHEBI:38097
is_a: CHEBI:33658

[Term]
id: CHEBI:51202
name: calix[4]arene
def: "A calixarene that has formula C28H24." []
synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H24" RELATED FORMULA [ChEBI:]
synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc1c5)c4)c3)c2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQPLZGRPYWLBPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51198

[Term]
id: CHEBI:51252
name: calix[6]arene
def: "A calixarene that has formula C42H36." []
synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H36" RELATED FORMULA [ChEBI:]
synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H36/c1-7-31-19-32(8-1)26-34-10-3-12-36(21-34)28-38-14-5-16-40(23-38)30-42-18-6-17-41(24-42)29-39-15-4-13-37(22-39)27-35-11-2-9-33(20-35)25-31/h1-24H,25-30H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMYYTPYDNCIFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51198

[Term]
id: CHEBI:51251
name: 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol
def: "A substituted calixarene that has formula C66H84O6." []
synonym: "5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H84O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOEYZAXKBKAKRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51200
relationship: has_parent_hydride CHEBI:51252

[Term]
id: CHEBI:51324
name: vinylarene
def: "A vinyl-substituted arene." []
is_a: CHEBI:33658

[Term]
id: CHEBI:51326
name: vinylnaphthalene
synonym: "ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51324

[Term]
id: CHEBI:51325
name: 2-vinylnaphthalene
def: "A vinylnaphthalene that has formula C12H10." []
synonym: "2-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-vinylnaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C=Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXYAVSFOJVUIHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51326

[Term]
id: CHEBI:51327
name: 1-vinylnaphthalene
def: "A vinylnaphthalene that has formula C12H10." []
synonym: "1-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-vinyl naphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C=Cc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGGDKDTUCAWDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51326

[Term]
id: CHEBI:33664
name: monocyclic hydrocarbon
synonym: "monocyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:]
synonym: "monocyclic hydrocarbons" RELATED [ChEBI:]
synonym: "monocyclic hydrocarbon" EXACT [ChEBI:]
is_a: CHEBI:33663

[Term]
id: CHEBI:33662
name: annulene
def: "A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms." []
synonym: "annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "annulenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33664

[Term]
id: CHEBI:47033
name: antiaromatic annulene
synonym: "antiaromatic annulenes" RELATED [ChEBI:]
is_a: CHEBI:33662

[Term]
id: CHEBI:33657
name: cyclobuta-1,3-diene
def: "An antiaromatic annulene that has formula C4H4." []
synonym: "cyclobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclobutadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWEQKSVYKBUIIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47033

[Term]
id: CHEBI:47034
name: [8]annulene
synonym: "C1=C/C=C\\C=C/C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDUIUFJBNGTBMD-BONZMOEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47033

[Term]
id: CHEBI:23453
name: cycloalkane
def: "Saturated monocyclic hydrocarbons (with or without side chains)." []
synonym: "cycloparaffin" RELATED [ChEBI:]
synonym: "cyclane" RELATED [ChEBI:]
synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklan" RELATED [ChEBI:]
synonym: "cycloalkanes" RELATED [ChEBI:]
synonym: "Zykloalkan" RELATED [ChEBI:]
synonym: "Zykloparaffin" RELATED [ChEBI:]
is_a: CHEBI:33654
is_a: CHEBI:33664

[Term]
id: CHEBI:23452
name: cycloalkane antibiotic
is_a: CHEBI:23453

[Term]
id: CHEBI:29005
name: cyclohexane
alt_id: CHEBI:4009
alt_id: CHEBI:23472
alt_id: CHEBI:41506
def: "An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon." []
synonym: "Cyclohexan" RELATED [ChemIDplus:]
synonym: "hexamethylene" RELATED [NIST Chemistry WebBook:]
synonym: "hexanaphthene" RELATED [NIST Chemistry WebBook:]
synonym: "hexahydrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexane" EXACT [KEGG COMPOUND:]
synonym: "CYCLOHEXANE" EXACT [PDBeChem:]
synonym: "C6H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23453

[Term]
id: CHEBI:30377
name: cyclobutane
def: "A cycloalkane that has formula C4H8." []
synonym: "cyclobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "C1CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8/c1-2-4-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23453

[Term]
id: CHEBI:31007
name: octafluorocyclobutane
def: "A fluorocarbon that has formula C4F8." []
synonym: "Freon 318" RELATED [NIST Chemistry WebBook:]
synonym: "octafluorocyclobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Freon C 318" RELATED [NIST Chemistry WebBook:]
synonym: "Freon C-318" RELATED [ChemIDplus:]
synonym: "perfluorocyclobutane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,2,2,3,3,4,4-octafluorocyclobutane" RELATED [NIST Chemistry WebBook:]
synonym: "C4F8" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCCOBQSFUDVTJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:30377

[Term]
id: CHEBI:23492
name: cyclopentane
def: "A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes." []
synonym: "pentamethylene" RELATED [NIST Chemistry WebBook:]
synonym: "Zyklopentan" RELATED [ChEBI:]
synonym: "ciclopentano" RELATED [ChEBI:]
synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclopentan" RELATED [ChEBI:]
synonym: "C5H10" RELATED FORMULA [ChEBI:]
synonym: "C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23493
is_a: CHEBI:23453

[Term]
id: CHEBI:37615
name: 1-heptyl-2-octylcyclopentane
def: "A cyclopentane that has formula C20H40." []
synonym: "1-heptyl-2-octylcyclopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC1CCCC1CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23453
relationship: has_parent_hydride CHEBI:23492
is_a: CHEBI:23493

[Term]
id: CHEBI:33022
name: prostane
def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." []
synonym: "prostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-PMACEKPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:37615

[Term]
id: CHEBI:33023
name: 8beta-prostane
def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." []
synonym: "(1R,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:]
synonym: "(8beta)-prostane" RELATED [ChemIDplus:]
synonym: "8-isoprostane" RELATED [ChemIDplus:]
synonym: "8beta-prostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-UXHICEINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37615

[Term]
id: CHEBI:30365
name: cyclopropane
def: "A cycloalkane that has formula C3H6." []
synonym: "cyclopropanum" RELATED [ChemIDplus:]
synonym: "Cyclopropan" RELATED [ChEBI:]
synonym: "trimethylene" RELATED [NIST Chemistry WebBook:]
synonym: "ciclopropano" RELATED [ChEBI:]
synonym: "cyclopropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklopropan" RELATED [ChEBI:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
synonym: "C1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6/c1-2-3-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23453
is_a: CHEBI:51454

[Term]
id: CHEBI:33666
name: polycyclic hydrocarbon
synonym: "polycyclic hydrocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "polycyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33663
is_a: CHEBI:35294

[Term]
id: CHEBI:35713
name: polycyclic alkane
def: "A polycyclic saturated hydrocarbon." []
synonym: "polycycloalkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "polycyclic alkanes" RELATED [ChEBI:]
synonym: "von Baeyer hydrocarbons" RELATED [IUPAC:]
is_a: CHEBI:33666

[Term]
id: CHEBI:40519
name: adamantane
alt_id: CHEBI:33183
alt_id: CHEBI:40514
def: "A member of the adamantanes that has formula C10H16." []
synonym: "Adamantan" RELATED [ChEBI:]
synonym: "tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "adamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADAMANTANE" EXACT [PDBeChem:]
synonym: "C10H16" RELATED FORMULA [ChemIDplus:]
synonym: "C1C2CC3CC1CC(C2)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORILYTVJVMAKLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51339
is_a: CHEBI:35713

[Term]
id: CHEBI:47900
name: 1,3-dimethyladamantane
def: "A polycyclic alkane that has formula C12H20." []
synonym: "1,3-dimethyladamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-dimethyltricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "C12H20" RELATED FORMULA [ChEBI:]
synonym: "CC12CC3CC(C1)CC(C)(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNOIUTVJRWADX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35713
relationship: has_parent_hydride CHEBI:40519
is_a: CHEBI:51339

[Term]
id: CHEBI:39007
name: perfluoro-1,3-dimethyladamantane
def: "A fluorocarbon that has formula C12F20." []
synonym: "bis(trifluoromethyl)tetradecafluoroadamantane" RELATED [ChemIDplus:]
synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "F-1,3-dimethyladamantane" RELATED [ChEBI:]
synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoro-1,3-dimethyloadamantane" RELATED [ChemIDplus:]
synonym: "FDMA" RELATED [ChEBI:]
synonym: "F-1,3-DMA" RELATED [ChemIDplus:]
synonym: "C12F20" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRMQIJUOLGKFKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824

[Term]
id: CHEBI:39002
name: perfluoroadamantane
def: "A fluorocarbon that has formula C10F16." []
synonym: "hexadecafluoroadamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "FA" RELATED [ChEBI:]
synonym: "1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluorotricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "F-adamantane" RELATED [ChEBI:]
synonym: "hexadecafluorotricyclo(3.3.1.1(3,7))decane" RELATED [ChemIDplus:]
synonym: "C10F16" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRZFEPXEUZSBLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:40519
is_a: CHEBI:38824

[Term]
id: CHEBI:39004
name: 1-methyladamantane
def: "A polycyclic alkane that has formula C11H18." []
synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZUCFTVAWGRMTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35713
relationship: has_parent_hydride CHEBI:40519
is_a: CHEBI:51339

[Term]
id: CHEBI:39003
name: perfluoro-1-methyladamantane
def: "An adamantane that has formula C11F18." []
synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "Tricyclo(3.3.1.1(3,7))decane,1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)-" RELATED [ChemIDplus:]
synonym: "FMA" RELATED [ChEBI:]
synonym: "perfluoromethyladamantane" RELATED [ChEBI:]
synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11F18" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKHMXCIUCCIPOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
is_a: CHEBI:51339

[Term]
id: CHEBI:33612
name: polyhedrane
def: "A polycyclic hydrocarbon of the (CH)n formula having a skeleton corresponding to the regular or semiregular geometrical solid." []
synonym: "polyhedranes" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyhedrane" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33640
is_a: CHEBI:35713

[Term]
id: CHEBI:33014
name: cubane
def: "A polyhedrane that has formula C8H8." []
synonym: "cubane" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane" RELATED [IUPAC:]
synonym: "Cuban" RELATED [ChEBI:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C1C1C2C3C41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXWRERCHRDBNLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33612

[Term]
id: CHEBI:33013
name: dodecahedrane
def: "A polyhedrane that has formula C20H20." []
synonym: "(C20-Ih)[5]fullerane" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane" RELATED [IUPAC:]
synonym: "hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene" RELATED [NIST Chemistry WebBook:]
synonym: "dodecahedrane" EXACT [NIST Chemistry WebBook:]
synonym: "C20H20" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOHPORRAEMMMCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33612

[Term]
id: CHEBI:36549
name: tetrahedrane
def: "A polyhedrane that has formula C4H4." []
synonym: "tricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C12C3C1C23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4/c1-2-3(1)4(1)2/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJGIHZCEZAZPSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33612

[Term]
id: CHEBI:36551
name: tetra-tert-butyltetrahedrane
def: "A polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group." []
synonym: "1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:]
synonym: "tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:]
synonym: "tetra-tert-butyltetrahedrane" EXACT [NIST Chemistry WebBook:]
synonym: "C20H36" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMHGFBLEMNQVKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36549
is_a: CHEBI:35713

[Term]
id: CHEBI:38223
name: diamantane
def: "A polycyclic cage that has formula C14H20." []
synonym: "pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "congressane" RELATED [ChemIDplus:]
synonym: "decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene" RELATED [ChemIDplus:]
synonym: "diadamantane" RELATED [NIST Chemistry WebBook:]
synonym: "C14H20" RELATED FORMULA [ChEBI:]
synonym: "C1C2CC3C4CC5CC(C14)C(C2)C3C5" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZICQBHNGXDOVJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33640
is_a: CHEBI:35713

[Term]
id: CHEBI:32904
name: twistane
def: "A polycyclic alkane that has formula C10H16." []
synonym: "tricyclo[4.4.0.0(3,8)]decane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "C1CC2CC3CCC2CC13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEVSQVUUXPSWPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35713

[Term]
id: CHEBI:51119
name: tricyclic hydrocarbon
synonym: "tricyclic hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:33666

[Term]
id: CHEBI:37089
name: ortho-fused tricyclic hydrocarbon
synonym: "ortho-fused tricyclic hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:35427
is_a: CHEBI:51119

[Term]
id: CHEBI:51118
name: indacene
synonym: "C12H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46834
is_a: CHEBI:37089

[Term]
id: CHEBI:33062
name: as-indacene
def: "A member of the as-indacenes that has formula C12H8." []
synonym: "as-indacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2c3C=CC=c3ccc2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNNXFYIMEYKHBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51118
is_a: CHEBI:51126

[Term]
id: CHEBI:33057
name: s-indacene
def: "An indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement." []
synonym: "s-Indazen" RELATED [ChEBI:]
synonym: "s-indacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2cc3=CC=Cc3cc2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEMQMWWWCBYPOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51118
is_a: CHEBI:51125

[Term]
id: CHEBI:17251
name: pentalenene
alt_id: CHEBI:58076
alt_id: CHEBI:25885
alt_id: CHEBI:7975
alt_id: CHEBI:14747
def: "An ortho-fused tricyclic hydrocarbon that has formula C15H24." []
synonym: "(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene" RELATED [IUBMB:]
synonym: "(1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-pentalenene" RELATED [ChEBI:]
synonym: "pentalenene" EXACT [UniProt:]
synonym: "(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene" RELATED [ChEBI:]
synonym: "Pentalenene" EXACT [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGIVIHRLDOVJLL-GUIRCDHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:37089

[Term]
id: CHEBI:51120
name: ortho- and peri-fused tricyclic hydrocarbon
synonym: "ortho- and peri-fused tricyclic hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:51119

[Term]
id: CHEBI:62762
name: (+)-2-epi-prezizaene
def: "A tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8." []
synonym: "(3R,3aS,6R,8aS)-3,8,8-trimethyl-7-methylideneoctahydro-1H-3a,6-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-2-epi-prezizaene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSYBMDOYOBTCL-OPQSFPLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:51119

[Term]
id: CHEBI:33665
name: aryne
def: "An aryne is a hydrocarbon derived from an arene by abstraction of two hydrogen atoms from adjacent carbon atoms. Arynes are commonly represented with a formal triple bond." []
synonym: "arynes" EXACT IUPAC_NAME [IUPAC:]
synonym: "aryne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-didehydroarene" RELATED [IUPAC:]
synonym: "arynes" RELATED [ChEBI:]
is_a: CHEBI:33663
is_a: CHEBI:33659

[Term]
id: CHEBI:33668
name: 1,2-didehydrobenzene
def: "An aryne that has formula C6H4." []
synonym: "o-benzyne" RELATED [ChemIDplus:]
synonym: "cyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzyne" RELATED [ChemIDplus:]
synonym: "1,2-didehydrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyne" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-cyclohexadien-5-yne" RELATED [ChemIDplus:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC#CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33667
is_a: CHEBI:33665

[Term]
id: CHEBI:33826
name: 1-methoxycyclohexa-1,3-dien-5-yne
def: "A benzyne that has formula C7H6O." []
synonym: "1-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC=CC#C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWRBXCYMNIQNBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33667
relationship: has_parent_hydride CHEBI:33668

[Term]
id: CHEBI:33831
name: 2-methoxycyclohexa-1,3-dien-5-yne
def: "A benzyne that has formula C7H6O." []
synonym: "2-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "COC1=CC#CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJHVOUXZDQIOQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33667
relationship: has_parent_hydride CHEBI:33668

[Term]
id: CHEBI:51994
name: fulvalene
def: "A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups." []
synonym: "fulvaleno" RELATED [IUPAC:]
synonym: "Fulvalen" RELATED [ChEBI:]
synonym: "bicyclopentadienylidene" RELATED [ChEBI:]
synonym: "1,1'-bi[cylopentadienylidene]" RELATED [ChEBI:]
synonym: "[5,5']bicyclopentadienylidene" RELATED [ChEBI:]
synonym: "fulvalene" EXACT [IUPAC:]
synonym: "1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(C=C1)=C1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEOSBIMHSUFHQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51995
is_a: CHEBI:33663

[Term]
id: CHEBI:61344
name: (S)-beta-macrocarpene
def: "A sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer)." []
synonym: "(-)-beta-macrocarpene" RELATED [ChEBI:]
synonym: "(1'S)-4',5,5-trimethyl-1,1'-bi(cyclohexane)-1,3'-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(C)=CC1)C1=CCCC(C)(C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKRLNEMLMVJATK-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33663
is_a: CHEBI:35189

[Term]
id: CHEBI:35186
name: terpene
def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]." []
synonym: "Terpen" RELATED [ChEBI:]
synonym: "terpenos" RELATED [IUPAC:]
synonym: "terpene" EXACT [IUPAC:]
synonym: "terpenes" RELATED [IUPAC:]
synonym: "terpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "terpeno" RELATED [IUPAC:]
is_a: CHEBI:24632
is_a: CHEBI:24913

[Term]
id: CHEBI:35188
name: hemiterpene
def: "A C5 terpene." []
synonym: "hemiterpenos" RELATED [IUPAC:]
synonym: "hemiterpeno" RELATED [IUPAC:]
synonym: "hemiterpenes" RELATED [IUPAC:]
synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hemiterpen" RELATED [ChEBI:]
is_a: CHEBI:35186

[Term]
id: CHEBI:35187
name: monoterpene
def: "A C10 terpene." []
synonym: "monoterpenes" RELATED [IUPAC:]
synonym: "monoterpenos" RELATED [IUPAC:]
synonym: "monoterpeno" RELATED [IUPAC:]
synonym: "Monoterpen" RELATED [ChEBI:]
synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:17221
name: myrcene
alt_id: CHEBI:7052
alt_id: CHEBI:25452
alt_id: CHEBI:14635
def: "A monoterpene that has formula C10H16." []
synonym: "7-methyl-3-methylideneocta-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-methyl-3-methyleneocta-1,6-diene" RELATED [IUBMB:]
synonym: "beta-myrcene" RELATED [NIST Chemistry WebBook:]
synonym: "7-methyl-3-methylene-1,6-octadiene" RELATED [NIST Chemistry WebBook:]
synonym: "Myrcene" EXACT [KEGG COMPOUND:]
synonym: "beta-Myrcene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCCC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:22464
name: alpha-myrcene
is_a: CHEBI:17221

[Term]
id: CHEBI:22849
name: beta-myrcene
is_a: CHEBI:17221

[Term]
id: CHEBI:35661
name: car-3-ene
def: "A monoterpene that has formula C10H16." []
synonym: "car-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta-car-3-ene" RELATED [NIST Chemistry WebBook:]
synonym: "carene" RELATED [NIST Chemistry WebBook:]
synonym: "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carene" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(3)-carene" RELATED [ChEBI:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:35663

[Term]
id: CHEBI:7
name: (+)-car-3-ene
def: "A car-3-ene that has formula C10H16." []
synonym: "(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-(+)-3-carene" RELATED [ChemIDplus:]
synonym: "(1S,6R)-(+)-3-carene" RELATED [ChemIDplus:]
synonym: "(+)-Delta(3)-carene" RELATED [ChemIDplus:]
synonym: "(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(+)-3-carene" RELATED [ChemIDplus:]
synonym: "1alpha,6alpha-car-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-3-Carene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35661

[Term]
id: CHEBI:3381
name: (-)-car-3-ene
def: "A car-3-ene that has formula C10H16." []
synonym: "Car-3-ene" RELATED [KEGG COMPOUND:]
synonym: "(-)-Delta(3)-carene" RELATED [ChEBI:]
synonym: "(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-3-Carene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35661

[Term]
id: CHEBI:15384
name: limonene
alt_id: CHEBI:18466
alt_id: CHEBI:6463
alt_id: CHEBI:14506
def: "A monoterpene that has formula C10H16." []
synonym: "(+-)-(RS)-limonene" RELATED [IUBMB:]
synonym: "p-mentha-1,8-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-p-menthadiene" RELATED [ChemIDplus:]
synonym: "4-isopropenyl-1-methylcyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:]
synonym: "(+/-)-limonene" RELATED [ChEBI:]
synonym: "Kautschin" RELATED [KEGG COMPOUND:]
synonym: "Cajeputene" RELATED [KEGG COMPOUND:]
synonym: "Limonene" EXACT [KEGG COMPOUND:]
synonym: "dl-Limonene" RELATED [KEGG COMPOUND:]
synonym: "Dipentene" RELATED [KEGG COMPOUND:]
synonym: "limonene" EXACT [UniProt:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:25040
name: limonene monoterpenoid
synonym: "limonene monoterpenoids" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:15384
is_a: CHEBI:25186

[Term]
id: CHEBI:18515
name: (1S,2S,4R)-limonene-1,2-diol
def: "A limonene-1,2-diol that has formula C10H18O2." []
synonym: "(1S,2S,4R)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,4R)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:]
synonym: "(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,4R)-Limonene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-UTLUCORTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25040
is_a: CHEBI:17219

[Term]
id: CHEBI:16431
name: limonene 1,2-epoxide
alt_id: CHEBI:14508
def: "A limonene monoterpenoid that has formula C10H16O." []
synonym: "1,2-epoxylimonene" RELATED [ChemIDplus:]
synonym: "1,2-epoxy-p-menth-8-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [NIST Chemistry WebBook:]
synonym: "limonene 1,2-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "limonene 1,2-epoxide" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC2(C)OC2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25040

[Term]
id: CHEBI:35672
name: (4R)-limonene 1,2-epoxide
alt_id: CHEBI:6465
alt_id: CHEBI:18577
def: "The (R)-enantiomer of limonene 1,2-epoxide." []
synonym: "1,2-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:]
synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Limonene oxide" RELATED [KEGG COMPOUND:]
synonym: "(4R)-Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:]
synonym: "Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:]
synonym: "(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC2(C)OC2C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-XNWIYYODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16431
relationship: has_parent_hydride CHEBI:15382

[Term]
id: CHEBI:43812
name: (4R)-limonene 1alpha,2alpha-epoxide
alt_id: CHEBI:43811
alt_id: CHEBI:35667
def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." []
synonym: "D-LIMONENE 1,2-EPOXIDE" RELATED [PDBeChem:]
synonym: "(+)-trans-limonene oxide" RELATED [ChemIDplus:]
synonym: "(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alpha,2alpha-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:]
synonym: "(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [PDBeChem:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35672

[Term]
id: CHEBI:35669
name: (4R)-limonene 1beta,2beta-epoxide
def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." []
synonym: "(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta,2beta-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:]
synonym: "(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35672

[Term]
id: CHEBI:15420
name: perillyl alcohol
alt_id: CHEBI:8022
alt_id: CHEBI:14772
alt_id: CHEBI:18496
def: "A limonene monoterpenoid that has formula C10H16O." []
synonym: "Perillol" RELATED [ChemIDplus:]
synonym: "Isocarveol" RELATED [ChemIDplus:]
synonym: "Perilla alcohol" RELATED [ChemIDplus:]
synonym: "p-Mentha-1,8-dien-7-ol" RELATED [ChemIDplus:]
synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [ChemIDplus:]
synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [ChemIDplus:]
synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [ChemIDplus:]
synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(CO)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25040

[Term]
id: CHEBI:10782
name: (-)-perillyl alcohol
def: "A perillyl alcohol that has formula C10H16O." []
synonym: "Perillyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChEBI:]
synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-perillyl alcohol" RELATED [UniProt:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H]1CCC(CO)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDTYTMIUWGWIMO-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15420

[Term]
id: CHEBI:17219
name: limonene-1,2-diol
alt_id: CHEBI:14507
alt_id: CHEBI:6464
def: "A limonene monoterpenoid that has formula C10H18O2." []
synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-" RELATED [ChemIDplus:]
synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" RELATED [ChemIDplus:]
synonym: "p-Menth-8(9)-ene-1,2-diol" RELATED [ChemIDplus:]
synonym: "Limonene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C)(O)C(O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:15384
is_a: CHEBI:25040

[Term]
id: CHEBI:50244
name: (1R,2R,4S)-limonene-1,2-diol
def: "A limonene-1,2-diol that has formula C10H18O2." []
synonym: "(1R,2R,4S)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:]
synonym: "(1R,2R,4S)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17219

[Term]
id: CHEBI:23046
name: carveol
def: "A limonene monoterpenoid that has formula C10H16O." []
synonym: "5-Isopropenyl-2-methyl-2-cyclohexen-1-ol" RELATED [ChemIDplus:]
synonym: "p-Mentha-6,8-dien-2-ol" RELATED [ChemIDplus:]
synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Mentha-1,8-dien-6-ol" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=C)C1CC=C(C)C(O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25040

[Term]
id: CHEBI:15389
name: (-)-trans-carveol
alt_id: CHEBI:133
alt_id: CHEBI:10769
alt_id: CHEBI:18497
def: "A carveol that has formula C10H16O." []
synonym: "(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(4R,6S)-trans-carveol" RELATED [ChEBI:]
synonym: "(4R,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-trans-Carveol" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23046

[Term]
id: CHEBI:15388
name: (+)-trans-carveol
alt_id: CHEBI:59
alt_id: CHEBI:10753
def: "A carveol that has formula C10H16O." []
synonym: "(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,6R)-trans-Carveol" RELATED [KEGG COMPOUND:]
synonym: "(+)-trans-Carveol" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23046

[Term]
id: CHEBI:232
name: (+)-cis-carveol
def: "A carveol that has formula C10H16O." []
synonym: "(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,6S)-cis-Carveol" RELATED [KEGG COMPOUND:]
synonym: "(+)-(4S,6S)-cis-carveol" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23046

[Term]
id: CHEBI:227
name: (-)-cis-carveol
synonym: "(4R,6R)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(4R,6R)-cis-carveol" RELATED [ChEBI:]
synonym: "CC(=C)[C@@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23046

[Term]
id: CHEBI:15382
name: (4R)-limonene
alt_id: CHEBI:10748
alt_id: CHEBI:18433
alt_id: CHEBI:10749
alt_id: CHEBI:27
def: "An optically active form of limonene having (4R)-configuration." []
synonym: "D-limonene" RELATED [NIST Chemistry WebBook:]
synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-limonene" RELATED [NIST Chemistry WebBook:]
synonym: "(4R)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:]
synonym: "(R)-4-isopropenyl-1-methyl-1-cyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "(4R)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:]
synonym: "d-limonene" RELATED [ChemIDplus:]
synonym: "(R)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "D-Limonen" RELATED [ChEBI:]
synonym: "4betaH-p-mentha-1,8-diene" RELATED [IUPAC:]
synonym: "(+)-4-isopropenyl-1-methylcyclohexene" RELATED [ChemIDplus:]
synonym: "(R)-(+)-p-mentha-1,8-diene" RELATED [ChemIDplus:]
synonym: "(R)-p-mentha-1,8-diene" RELATED [ChemIDplus:]
synonym: "(+)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "(+)-(R)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "(+)-(4R)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15384

[Term]
id: CHEBI:15383
name: (4S)-limonene
alt_id: CHEBI:10778
alt_id: CHEBI:97
alt_id: CHEBI:10765
alt_id: CHEBI:18468
alt_id: CHEBI:10766
def: "An optically active form of limonene having (4S)-configuration." []
synonym: "4alphaH-p-mentha-1,8-diene" RELATED [IUPAC:]
synonym: "(4S)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:]
synonym: "L-Limonen" RELATED [ChEBI:]
synonym: "(S)-p-mentha-1,8-diene" RELATED [ChemIDplus:]
synonym: "(S)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:]
synonym: "(-)-(S)-limonene" RELATED [IUBMB:]
synonym: "(4S)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:]
synonym: "(S)-(-)-p-mentha-1,8-diene" RELATED [NIST Chemistry WebBook:]
synonym: "L-limonene" RELATED [NIST Chemistry WebBook:]
synonym: "(4S)-limonene" EXACT [UniProt:]
synonym: "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "(-)-(4S)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "(-)-(S)-Limonene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15384

[Term]
id: CHEBI:59102
name: (7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene
def: "The spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one." []
synonym: "(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@@H]1CC=C(C)C2(CO2)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h4,10H,1,5-7H2,2-3H3/t10-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXVYPQNECMQFAA-NFJWQWPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:15383

[Term]
id: CHEBI:59103
name: (4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane
def: "A bicyclic epoxide derived from (4S)-limonene." []
synonym: "(S)-5-isopropenyl-2-methyl-2,3-epoxycyclohexenone" RELATED [ChEBI:]
synonym: "(4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@@H]1CC2OC2(C)C(=C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16O/c1-7(2)9-5-8(3)11(4)10(6-9)12-11/h9-10H,1,3,5-6H2,2,4H3/t9-,10?,11?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGTDBQOZSXDUKZ-WHXUTIOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:15383

[Term]
id: CHEBI:35783
name: bornane
def: "A monoterpene that has formula C10H18." []
synonym: "camphane" RELATED [ChemIDplus:]
synonym: "bornylane" RELATED [NIST Chemistry WebBook:]
synonym: "bornane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(C)CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEWYHVAWEKZDPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:41341
name: 1beta,4beta-bornane
alt_id: CHEBI:41338
alt_id: CHEBI:35787
def: "A bornane that has formula C10H18." []
synonym: "CAMPHANE" RELATED [PDBeChem:]
synonym: "(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta,4beta-bornane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@](C)(CC1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEWYHVAWEKZDPP-WAAGHKOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35783

[Term]
id: CHEBI:22912
name: bornane monoterpenoid
synonym: "bornane monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:35783

[Term]
id: CHEBI:25590
name: norbornane monoterpenoid
synonym: "norbornane monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:22912

[Term]
id: CHEBI:28093
name: borneol
alt_id: CHEBI:22913
alt_id: CHEBI:3150
def: "A bornane monoterpenoid that has formula C10H18O." []
synonym: "endo-2-bornanol" RELATED [NIST Chemistry WebBook:]
synonym: "Sumatra camphor" RELATED [NIST Chemistry WebBook:]
synonym: "endo-2-camphanol" RELATED [NIST Chemistry WebBook:]
synonym: "bornyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:]
synonym: "Borneo camphor" RELATED [NIST Chemistry WebBook:]
synonym: "endo-2-hydroxycamphane" RELATED [NIST Chemistry WebBook:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Borneol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC1(C)C(O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912

[Term]
id: CHEBI:15393
name: (+)-borneol
alt_id: CHEBI:10756
alt_id: CHEBI:18440
alt_id: CHEBI:14
def: "A borneol that has formula C10H18O." []
synonym: "D-borneol" RELATED [ChemIDplus:]
synonym: "d-borneol" RELATED [ChemIDplus:]
synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,4R)-borneol" RELATED [ChemIDplus:]
synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [ChemIDplus:]
synonym: "endo-2-Bornanol" RELATED [KEGG COMPOUND:]
synonym: "Borneocamphor" RELATED [KEGG COMPOUND:]
synonym: "Sumatra camphor" RELATED [KEGG COMPOUND:]
synonym: "d-Borneol" RELATED [KEGG COMPOUND:]
synonym: "(+)-Borneol" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,4R)-(+)-Borneol" RELATED [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-WEDXCCLWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28093

[Term]
id: CHEBI:15394
name: (-)-borneol
alt_id: CHEBI:10773
alt_id: CHEBI:18478
alt_id: CHEBI:83
def: "A borneol that has formula C10H18O." []
synonym: "(1S,2R,4S)-(-)-borneol" RELATED [NIST Chemistry WebBook:]
synonym: "L-borneol" RELATED [NIST Chemistry WebBook:]
synonym: "l-borneol" RELATED [ChemIDplus:]
synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,4S)-(-)-Borneol" RELATED [KEGG COMPOUND:]
synonym: "L-Borneol" RELATED [KEGG COMPOUND:]
synonym: "(-)-Borneol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28093

[Term]
id: CHEBI:36775
name: bornane-2,5-dione
def: "A bornane monoterpenoid that has formula C10H14O2." []
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-diketocamphane" RELATED [UM-BBD:]
synonym: "bornane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dioxocamphane" RELATED [UM-BBD:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CC(=O)C1(C)CC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912

[Term]
id: CHEBI:15392
name: (1R)-bornane-2,5-dione
alt_id: CHEBI:19384
alt_id: CHEBI:10755
alt_id: CHEBI:18439
alt_id: CHEBI:13
def: "A bornane-2,5-dione that has formula C10H14O2." []
synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Diketocamphane" RELATED [KEGG COMPOUND:]
synonym: "(+)-Bornane-2,5-dione" RELATED [KEGG COMPOUND:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-WKEGUHRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36775

[Term]
id: CHEBI:36776
name: (1S)-bornane-2,5-dione
def: "A bornane-2,5-dione that has formula C10H14O2." []
synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-LHLIQPBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36775

[Term]
id: CHEBI:34607
name: bornane-2,3-dione
def: "A bornane monoterpenoid that has formula C10H14O2." []
synonym: "Camphorquinone" RELATED [KEGG COMPOUND:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "camphoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "camphor quinone" RELATED [ChemIDplus:]
synonym: "bornane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bornanedione" RELATED [NIST Chemistry WebBook:]
synonym: "camphoroquinone" RELATED [ChemIDplus:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC1(C)C(=O)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912

[Term]
id: CHEBI:36777
name: (1S)-bornane-2,3-dione
def: "A bornane-2,3-dione that has formula C10H14O2." []
synonym: "(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-QUBYGPBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34607

[Term]
id: CHEBI:36778
name: (1R)-bornane-2,3-dione
def: "A bornane-2,3-dione that has formula C10H14O2." []
synonym: "(1R)-(-)-camphorquinone" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-LDWIPMOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34607

[Term]
id: CHEBI:61987
name: 2-methylisoborneol
def: "An bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer)." []
synonym: "MIB" RELATED [ChEBI:]
synonym: "(1R-exo)-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol" RELATED [ChEBI:]
synonym: "(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "exo-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol" RELATED [ChemIDplus:]
synonym: "C11H20O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFYXNXGVLGKVCJ-FBIMIBRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22912
is_a: CHEBI:35990

[Term]
id: CHEBI:35663
name: carane
def: "A monoterpene that has formula C10H18." []
synonym: "3,7,7-trimethylbicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "carane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWRHOYDPVJPXMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:36611
name: fenchane
def: "A monoterpene that has formula C10H18." []
synonym: "fenchane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,3-trimethylbicyclo[2.2.1]heptane" RELATED [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC2(C)CCC1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HINAOCRDJFBYGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187
is_a: CHEBI:35662

[Term]
id: CHEBI:36739
name: fenchane monoterpenoid
synonym: "fenchane monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:36611

[Term]
id: CHEBI:15405
name: (-)-endo-fenchol
alt_id: CHEBI:10768
alt_id: CHEBI:18482
alt_id: CHEBI:131
def: "A fenchane monoterpenoid that has formula C10H18O." []
synonym: "(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol" RELATED [JCBN:]
synonym: "(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-fenchol" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-fenchyl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "endo-fenchol" RELATED [NIST Chemistry WebBook:]
synonym: "endo-alpha-fenchol" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,3-trimethyl-2-norbornanol" RELATED [ChEBI:]
synonym: "Fenchyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "(-)-endo-Fenchol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAIHUHQCLTYTSF-MRTMQBJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36739

[Term]
id: CHEBI:28258
name: vomifoliol
alt_id: CHEBI:69
alt_id: CHEBI:18464
alt_id: CHEBI:11087
def: "A fenchane monoterpenoid that has formula C13H20O3." []
synonym: "4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionol" RELATED [KEGG COMPOUND:]
synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionol" RELATED [ChEBI:]
synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-AATRIKPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36739

[Term]
id: CHEBI:49156
name: (6S)-vomifoliol
def: "A vomifoliol that has formula C13H20O3." []
synonym: "(4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZKQKWALRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28258

[Term]
id: CHEBI:49164
name: (6S,9R)-vomifoliol
alt_id: CHEBI:10020
alt_id: CHEBI:49157
def: "A (6S)-vomifoliol that has formula C13H20O3." []
synonym: "Vomifoliol" RELATED [KEGG COMPOUND:]
synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one" RELATED [IUBMB:]
synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-KOIHBYQTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49156

[Term]
id: CHEBI:49158
name: (6S,9S)-vomifoliol
def: "A (6S)-vomifoliol that has formula C13H20O3." []
synonym: "(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZOLRFCATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49156

[Term]
id: CHEBI:49161
name: (6R)-vomifoliol
def: "A vomifoliol that has formula C13H20O3." []
synonym: "(4R)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-LWRBJFJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28258

[Term]
id: CHEBI:49160
name: (6R,9S)-vomifoliol
def: "A (6R)-vomifoliol that has formula C13H20O3." []
synonym: "(4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-BXQPDHIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49161

[Term]
id: CHEBI:49162
name: (6R,9R)-vomifoliol
def: "A (6R)-vomifoliol that has formula C13H20O3." []
synonym: "(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZWXQHPBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49161

[Term]
id: CHEBI:4999
name: fenchone
def: "A fenchane monoterpenoid that has formula C10H16O." []
synonym: "1,3,3-trimethyl-2-norcamphanone" RELATED [ChemIDplus:]
synonym: "1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:]
synonym: "Fenchone" EXACT [KEGG COMPOUND:]
synonym: "1,3,3-trimethyl-2-norbornanone" RELATED [ChemIDplus:]
synonym: "fenchan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC(C)(C2)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36739

[Term]
id: CHEBI:36612
name: (1R,4S)-fenchone
def: "A fenchone that has formula C10H16O." []
synonym: "(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:]
synonym: "(1R,4S)-(+)-fenchone" RELATED [KEGG COMPOUND:]
synonym: "(1R,4S)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H]2CC[C@](C)(C2)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4999

[Term]
id: CHEBI:165
name: (1S,4R)-fenchone
def: "A fenchone that has formula C10H16O." []
synonym: "(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:]
synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-(-)-Fenchone" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-XCBNKYQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4999

[Term]
id: CHEBI:25826
name: p-menthane
def: "A monoterpene that has formula C10H20." []
synonym: "1-methyl-4-(1-methylethyl)-cyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Menthan" RELATED [ChEBI:]
synonym: "para-menthane" RELATED [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methylcyclohexane" RELATED [ChemIDplus:]
synonym: "p-menthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(CC1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFJYNSNXFXLKNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:25186
name: p-menthane monoterpenoid
synonym: "p-menthane monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:25187
name: p-menthan-3-ol
is_a: CHEBI:25186

[Term]
id: CHEBI:18451
name: neoisomenthol
def: "A p-menthan-3-ol that has formula C10H20O." []
synonym: "(1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [NIST Chemistry WebBook:]
synonym: "cis-1,3,cis-1,4-menthol" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-neomenthol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20O" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CC(C)[C@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25187

[Term]
id: CHEBI:15402
name: (+)-neomenthol
alt_id: CHEBI:10763
alt_id: CHEBI:18452
alt_id: CHEBI:34
def: "A p-menthan-3-ol that has formula C10H20O." []
synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Neomenthol" EXACT [KEGG COMPOUND:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25187

[Term]
id: CHEBI:27934
name: (+)-neomenthyl beta-D-glucoside
alt_id: CHEBI:35
alt_id: CHEBI:18453
def: "A beta-D-glucoside that has formula C16H30O6." []
synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Neomenthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZSDZJZIZBGBON-YRDUFCKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:15409
name: (-)-menthol
alt_id: CHEBI:101
alt_id: CHEBI:10779
alt_id: CHEBI:18493
def: "A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry." []
synonym: "levomentholum" RELATED INN [ChEBI:]
synonym: "(1R,3R,4S)-(-)-menthol" RELATED [NIST Chemistry WebBook:]
synonym: "levomenthol" RELATED INN [ChemIDplus:]
synonym: "(-)-(1R,3R,4S)-menthol" RELATED [ChemIDplus:]
synonym: "(1R-(1-alpha,2-beta,5-alpha))-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [ChemIDplus:]
synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Menthol" RELATED [KEGG COMPOUND:]
synonym: "(-)-Menthol" EXACT [KEGG COMPOUND:]
synonym: "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol" RELATED [ChEBI:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25187

[Term]
id: CHEBI:15411
name: (-)-menthyl beta-D-glucoside
alt_id: CHEBI:10781
alt_id: CHEBI:18495
alt_id: CHEBI:103
def: "A beta-D-glucoside that has formula C16H30O6." []
synonym: "(-)-menthyl O-beta-glucopyranoside" RELATED [JCBN:]
synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-menthyl O-beta-D-glucoside" RELATED [ChEBI:]
synonym: "(-)-Menthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZSDZJZIZBGBON-NZZARTGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:36742
name: p-menthan-3-one
alt_id: CHEBI:36497
alt_id: CHEBI:25188
def: "A p-menthane monoterpenoid that has formula C10H18O." []
synonym: "p-menthan-3-one" EXACT [IUPAC:]
synonym: "5-methyl-2-(isopropyl)cyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "2-isopropyl-5-methylcyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(C)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:36493
name: isomenthone
synonym: "isomenthone" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-p-menthan-3-one" RELATED [ChemIDplus:]
synonym: "rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "cis-p-menthan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(1R,4R)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36742

[Term]
id: CHEBI:36492
name: (+)-isomenthone
alt_id: CHEBI:18459
alt_id: CHEBI:29453
def: "An isomenthone that has formula C10H18O." []
synonym: "(2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "d-isomenthone" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,4R)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Isomenthone" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36493

[Term]
id: CHEBI:36496
name: (-)-isomenthone
def: "An isomenthone that has formula C10H18O." []
synonym: "(1S,4S)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "(-)-isomenthone" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,4S)-(-)-p-menthan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "(2S,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36493

[Term]
id: CHEBI:36503
name: menthone
synonym: "trans-menthan-3-one" RELATED [ChemIDplus:]
synonym: "(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "trans-menthone" RELATED [ChemIDplus:]
synonym: "trans-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "trans-p-menthan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "menthone" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(1R,4S)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36742

[Term]
id: CHEBI:31
name: (+)-menthone
def: "A menthone that has formula C10H18O." []
synonym: "(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "(+)-Menthone" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36503

[Term]
id: CHEBI:15410
name: (-)-menthone
alt_id: CHEBI:10780
alt_id: CHEBI:18494
alt_id: CHEBI:102
def: "A menthone that has formula C10H18O." []
synonym: "(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "l-menthone" RELATED [ChemIDplus:]
synonym: "(1R,4S)-p-menthan-3-one" RELATED [IUPAC:]
synonym: "(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:]
synonym: "(2S,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:]
synonym: "l-Menthone" RELATED [KEGG COMPOUND:]
synonym: "p-Menthan-3-one" RELATED [KEGG COMPOUND:]
synonym: "(-)-Menthone" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36503

[Term]
id: CHEBI:26590
name: sabinol
def: "A p-menthane monoterpenoid that has formula C10H16O." []
synonym: "(3R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C12CC1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-HWOCKDDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:15387
name: (+)-cis-sabinol
alt_id: CHEBI:18445
alt_id: CHEBI:55
alt_id: CHEBI:10752
def: "A sabinol that has formula C10H16O." []
synonym: "(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-cis-sabinol" EXACT [ChEBI:]
synonym: "(+)-cis-Sabinol" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26590

[Term]
id: CHEBI:18481
name: (-)-cis-sabinol
def: "A sabinol that has formula C10H16O." []
synonym: "(1R,3R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26590

[Term]
id: CHEBI:16377
name: sabinene hydrate
alt_id: CHEBI:26589
alt_id: CHEBI:15057
alt_id: CHEBI:8993
def: "A p-menthane monoterpenoid that has formula C10H18O." []
synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sabinene hydrate" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C12CCC(C)(O)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXSDPILWMGFJMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:23243
name: cineole
synonym: "cineoles" RELATED [ChEBI:]
is_a: CHEBI:25186
is_a: CHEBI:37406

[Term]
id: CHEBI:27961
name: 1,8-cineole
alt_id: CHEBI:23242
alt_id: CHEBI:41535
alt_id: CHEBI:18956
alt_id: CHEBI:35814
alt_id: CHEBI:561
def: "A cineole that has formula C10H18O." []
synonym: "cineole" RELATED [ChemIDplus:]
synonym: "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-cineole" EXACT [IUBMB:]
synonym: "cajeputol" RELATED [ChemIDplus:]
synonym: "1,8-oxido-p-menthane" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-epoxy-p-menthane" RELATED [ChemIDplus:]
synonym: "eucalyptol" RELATED [ChemIDplus:]
synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" RELATED [PDBeChem:]
synonym: "Zineol" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-Cineole" EXACT [KEGG COMPOUND:]
synonym: "1,8-Cineol" RELATED [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]12CC[C@@H](CC1)C(C)(C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEEGYLXZBRQIMU-WAAGHKOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23243

[Term]
id: CHEBI:16271
name: 6-endo-hydroxycineole
alt_id: CHEBI:20718
alt_id: CHEBI:2239
alt_id: CHEBI:12200
def: "A cineole that has formula C10H18O2." []
synonym: "(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-endo-Hydroxycineole" EXACT [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVCUGZBVCHODNB-OYNCUSHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23243

[Term]
id: CHEBI:16123
name: 6-oxocineole
alt_id: CHEBI:2228
alt_id: CHEBI:12225
alt_id: CHEBI:20748
def: "A cineole that has formula C10H16O2." []
synonym: "(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one" RELATED [ChemIDplus:]
synonym: "(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one" RELATED [ChemIDplus:]
synonym: "6-Oxocineole" EXACT [KEGG COMPOUND:]
synonym: "(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one" RELATED [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCBAAZXPXFYPBE-OIBJUYFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23243

[Term]
id: CHEBI:35811
name: 6-exo-hydroxycineole
def: "A cineole that has formula C10H18O2." []
synonym: "(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVCUGZBVCHODNB-QXFUBDJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23243

[Term]
id: CHEBI:37046
name: p-menth-8-en-3-one
synonym: "Isopulegone" RELATED [ChemIDplus:]
synonym: "p-menth-8-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-4-isopropenyl-3-cyclohexanone" RELATED [ChemIDplus:]
synonym: "5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "CC1CCC(C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMIANEGNSBUGDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:37047
name: (+)-cis-isopulegone
alt_id: CHEBI:29455
alt_id: CHEBI:18444
def: "A p-menth-8-en-3-one that has formula C10H16O." []
synonym: "(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-cis-Isopulegone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMIANEGNSBUGDJ-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37046

[Term]
id: CHEBI:2866
name: ascaridole
def: "A p-menthane monoterpenoid that has formula C10H16O2." []
synonym: "1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:]
synonym: "Ascaridole" EXACT [KEGG COMPOUND:]
synonym: "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-peroxido-p-menthene-2" RELATED [ChemIDplus:]
synonym: "1,4-peroxy-p-menth-2-ene" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-epidioxy-p-menth-2-ene" RELATED [ChemIDplus:]
synonym: "4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C12CCC(C)(OO1)C=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:48933
name: piperitone
def: "A p-menthane monoterpenoid that has formula C10H16O." []
synonym: "3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "3-Carvomenthenone" RELATED [ChemIDplus:]
synonym: "3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Isopropyl-3-methylcyclohex-2-enone" RELATED [ChemIDplus:]
synonym: "p-Menth-1-en-3-one" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:41
name: (+)-piperitone
def: "A piperitone that has formula C10H16O." []
synonym: "(6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Piperitone" RELATED [ChemIDplus:]
synonym: "(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(S)-piperitone" RELATED [ChEBI:]
synonym: "d-Piperitone" RELATED [KEGG COMPOUND:]
synonym: "(+)-Piperitone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48933

[Term]
id: CHEBI:48934
name: (-)-piperitone
def: "A piperitone that has formula C10H16O." []
synonym: "(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one" RELATED [ChemIDplus:]
synonym: "(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-piperitone" RELATED [ChEBI:]
synonym: "(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one" RELATED [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48933

[Term]
id: CHEBI:50215
name: dihydrocarveol
def: "A p-menthane monoterpenoid that has formula C10H18O." []
synonym: "5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanol" RELATED [ChemIDplus:]
synonym: "1,6-Dihydrocarveol" RELATED [ChemIDplus:]
synonym: "2-methyl-5-isopropenylcyclohexanol" RELATED [ChEBI:]
synonym: "p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1CCC(CC1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:149
name: (-)-dihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2R,4R)-Dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1R,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:50235
name: (+)-dihydrocarveol
alt_id: CHEBI:162
alt_id: CHEBI:50216
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1S,2S,4S)-Dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-GUBZILKMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:50233
name: (+)-isodihydrocarveol
alt_id: CHEBI:161
alt_id: CHEBI:50227
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1S,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1S,2S,4R)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-AEJSXWLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:150
name: (-)-isodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,4S)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1R,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:153
name: (-)-neoisodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2S,4S)- Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1R,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-UTLUCORTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:50232
name: (+)-neoisodihydrocarveol
alt_id: CHEBI:50230
alt_id: CHEBI:156
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,4R)-Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-IVZWLZJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:152
name: (+)-neodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1R,2S,4R)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-BBBLOLIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:158
name: (-)-neodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:]
synonym: "(1S,2R,4S)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:]
synonym: "(1S,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-LPEHRKFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50215

[Term]
id: CHEBI:24911
name: isopiperitenol
def: "A p-menthane monoterpenoid that has formula C10H16O." []
synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C)=CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLAKPNFIICOONC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:15406
name: (-)-trans-isopiperitenol
alt_id: CHEBI:134
alt_id: CHEBI:10770
alt_id: CHEBI:18498
def: "An isopiperitenol that has formula C10H16O." []
synonym: "(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,6R)-p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-trans-Isopiperitenol" EXACT [KEGG COMPOUND:]
synonym: "(-)-trans-isopiperitenol" EXACT [ChEBI:]
synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CCC(C)=C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLAKPNFIICOONC-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24911

[Term]
id: CHEBI:23048
name: carvones
is_a: CHEBI:25186

[Term]
id: CHEBI:28732
name: Carvone oxide
alt_id: CHEBI:3442
alt_id: CHEBI:23047
is_a: CHEBI:23048

[Term]
id: CHEBI:28996
name: pinocarvone
alt_id: CHEBI:8220
alt_id: CHEBI:26138
def: "A bridged compound resulting from rearrangement of carvone." []
synonym: "(1)-2(10)-pinen-3-one" RELATED [ChemIDplus:]
synonym: "pina-2(10)-ene-3-one" RELATED [ChEBI:]
synonym: "2(10)-pinen-3-one" RELATED [ChemIDplus:]
synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CC1C(=C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZDMGBLPGZXHJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35990
is_a: CHEBI:23048

[Term]
id: CHEBI:38265
name: carvone
def: "A p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively." []
synonym: "carvol" RELATED [ChEBI:]
synonym: "2-methyl-5-isopropenyl-2-cyclohexenone" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone" RELATED [ChEBI:]
synonym: "1-carvone" RELATED [ChEBI:]
synonym: "Karvon" RELATED [ChemIDplus:]
synonym: "2-methyl-5-(1-methyl-1-ethenyl)-2-cyclohexen-1-one" RELATED [ChEBI:]
synonym: "p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:]
synonym: "carvone" EXACT [ChemIDplus:]
synonym: "5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:]
synonym: "Carvon" RELATED [ChEBI:]
synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChEBI:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23048

[Term]
id: CHEBI:15400
name: (-)-carvone
alt_id: CHEBI:86
alt_id: CHEBI:18480
alt_id: CHEBI:10775
def: "A carvone having (R) configuration." []
synonym: "(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "l-carvone" RELATED [ChemIDplus:]
synonym: "l-p-mentha-1(6),8-dien-2-one" RELATED [ChemIDplus:]
synonym: "(-)-(4R)-carvone" RELATED [ChEBI:]
synonym: "(4R)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-carvone" RELATED [NIST Chemistry WebBook:]
synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-carvone" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-p-mentha-6,8-dien-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "levo-carvone" RELATED [NIST Chemistry WebBook:]
synonym: "l-1-methyl-4-isopropenyl-6-cyclohexen-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:]
synonym: "(-)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "(4R)-Carvone" RELATED [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38265

[Term]
id: CHEBI:15399
name: (+)-carvone
alt_id: CHEBI:5
alt_id: CHEBI:10759
def: "A carvone having (S) configuration." []
synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:]
synonym: "d-carvone" RELATED [ChemIDplus:]
synonym: "d-(+)-carvone" RELATED [NIST Chemistry WebBook:]
synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(S)-(+)-carvone" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:]
synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [ChemIDplus:]
synonym: "(+)-(4S)-carvone" RELATED [ChEBI:]
synonym: "(+)-(S)-Carvone" RELATED [KEGG COMPOUND:]
synonym: "(+)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "Carvone" RELATED [KEGG COMPOUND:]
synonym: "Carvol" RELATED [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38265

[Term]
id: CHEBI:61552
name: (5R)-2,3-dimethyl-5-isopropenyl-2-cyclohexene-1-one
def: "A carvone compound comprising (R)-carvone having a 3-methyl substituent." []
synonym: "(R)-3-methylcarvone" RELATED [ChEBI:]
synonym: "(5R)-2,3-dimethyl-5-(1-methylethenyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-6-methylcarvone" RELATED [ChEBI:]
synonym: "(5R)-2,3-dimethyl-5-isopropenylcyclohex-2-en-1-one" RELATED [ChEBI:]
synonym: "R-(-)-6-methylmenth-6,8-dien-2-one" RELATED [ChEBI:]
synonym: "C11H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H]1CC(=O)C(C)=C(C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)11(12)6-10/h10H,1,5-6H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNIGYRRBFLTZNO-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23048

[Term]
id: CHEBI:61672
name: dihydrocarvones
def: "Any carvone having one of its C=C double bonds reduced." []
is_a: CHEBI:23048

[Term]
id: CHEBI:61551
name: (5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
def: "A dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration." []
synonym: "(R)-(-)-carvotanacetone" RELATED [ChemIDplus:]
synonym: "(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one" RELATED [ChemIDplus:]
synonym: "(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPGPCDVQHXOMQP-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61672

[Term]
id: CHEBI:23733
name: dihydrocarvone
def: "A dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond." []
synonym: "8-p-Menthen-2-one" RELATED [UM-BBD:]
synonym: "p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "p-Menth-8(9)-en-2-one" RELATED [UM-BBD:]
synonym: "2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:]
synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanone" RELATED [ChEBI:]
synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CCC(CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61672

[Term]
id: CHEBI:154
name: (+)-dihydrocarvone
def: "A dihydrocarvone in (R,R) configuration." []
synonym: "(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one" RELATED [ChemIDplus:]
synonym: "(2R,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:]
synonym: "d-Dihydrocarvone" RELATED [ChemIDplus:]
synonym: "(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23733

[Term]
id: CHEBI:168
name: (-)-dihydrocarvone
def: "A dihydrocarvone in (S,S) configuration." []
synonym: "(1S,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:]
synonym: "(2S,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S)-Dihydrocarvone" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23733

[Term]
id: CHEBI:155
name: (-)-isodihydrocarvone
def: "A dihydrocarvone that has formula C10H16O." []
synonym: "(1R,4S)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:]
synonym: "(2R,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23733

[Term]
id: CHEBI:166
name: (+)-isodihydrocarvone
def: "A dihydrocarvone that has formula C10H16O." []
synonym: "(2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:]
synonym: "(1S,4R)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:]
synonym: "(2S,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23733

[Term]
id: CHEBI:59155
name: 6-isopropyl-1-oxaspiro[2.5]octane
def: "A spirocyclic epoxide derived from p-menthane." []
synonym: "6-isopropyl-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC2(CC1)CO2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8(2)9-3-5-10(6-4-9)7-11-10/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCARVWSQGFDWGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:25186

[Term]
id: CHEBI:48250
name: p-menthane-3,8-diol
alt_id: CHEBI:12838
alt_id: CHEBI:25853
def: "A p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8." []
synonym: "2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "p-menthane-3,8-diol" EXACT [UniProt:]
synonym: "2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(C(O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25186
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:48253
name: 1r,3t,4t-p-menthane-3,8-diol
synonym: "rel-(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48250

[Term]
id: CHEBI:48255
name: 1alpha,3beta,4beta-p-menthane-3,8-diol
def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-XHNCKOQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48253

[Term]
id: CHEBI:48256
name: 1beta,3alpha,4alpha-p-menthane-3,8-diol
def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1S,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-HLTSFMKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48253

[Term]
id: CHEBI:48259
name: 1r,3c,4c-p-menthane-3,8-diol
synonym: "rel-(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "rel-(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48250

[Term]
id: CHEBI:48258
name: 1beta,3beta,4beta-p-menthane-3,8-diol
def: "A 1r,3c,4c-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-HRDYMLBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48259

[Term]
id: CHEBI:48261
name: 1r,3t,4c-p-menthane-3,8-diol
is_a: CHEBI:48250

[Term]
id: CHEBI:48260
name: 1beta,3alpha,4beta-p-menthane-3,8-diol
def: "A 1r,3t,4c-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1S,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-VGMNWLOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48261

[Term]
id: CHEBI:48249
name: 1r,3c,4t-p-menthane-3,8-diol
synonym: "rel-(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "rel-(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,3,trans-1,4-p-menthane-3,8-diol" RELATED [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48250

[Term]
id: CHEBI:16053
name: 1beta,3beta,4alpha-p-menthane-3,8-diol
alt_id: CHEBI:10627
def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1R,3R,4R)-p-menthane-3,8-diol" RELATED [ChEBI:]
synonym: "(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol" RELATED [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-IWSPIJDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48249

[Term]
id: CHEBI:48251
name: 1alpha,3alpha,4beta-p-menthane-3,8-diol
def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." []
synonym: "(1S,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:]
synonym: "(1S,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48249

[Term]
id: CHEBI:59153
name: (4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2,5]octane
def: "A spirocyclic epoxide arising from epoxidation of (1R,4R)-1-methyl-2-methylene-4-isopropenylcyclohexane" []
synonym: "(4R,7R)-4-methyl-7-(prop-1-en-2-yl)-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H](CC11CO1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCBPYFAIZAUFEI-DIOIDXFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:59154
name: (1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane
def: "An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively." []
synonym: "(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H](CC1=C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDQMVMFTWPZPJD-MWLCHTKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33654
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:59156
name: 4-isopropyl-1-methylenecyclohexane
def: "A monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position." []
synonym: "1-isopropyl-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1(7)-P-menthene" RELATED [NIST Chemistry WebBook:]
synonym: "1-(1-methylethyl)-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "4-methylene-1-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(=C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEWQMRMCIKPUIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:35710
name: pinane
def: "A monoterpene that has formula C10H18." []
synonym: "pinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,6-trimethylbicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydropinene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC2CC1C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOKSLPVRUOBDEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:26133
name: pinane monoterpenoid
synonym: "pinane monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:35710

[Term]
id: CHEBI:29060
name: alpha-pinene oxide
alt_id: CHEBI:10327
alt_id: CHEBI:22466
alt_id: CHEBI:12341
def: "A pinane monoterpenoid that has formula C10H16O." []
synonym: "2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane" RELATED [IUPAC:]
synonym: "alpha-pinene epoxide" RELATED [NIST Chemistry WebBook:]
synonym: "2-pinene oxide" RELATED [ChemIDplus:]
synonym: "2,3-epoxypinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Pinene-oxide" RELATED [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CC3OC3(C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26133

[Term]
id: CHEBI:26137
name: pinocarveol
def: "A pinane monoterpenoid that has formula C10H16O." []
synonym: "10-Pinen-3-ol" RELATED [ChemIDplus:]
synonym: "6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol" RELATED [ChemIDplus:]
synonym: "2(10)-Pinen-3-ol" RELATED [ChemIDplus:]
synonym: "3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane" RELATED [ChemIDplus:]
synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [UM-BBD:]
synonym: "CC1(C)C2CC(O)C(=C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26133

[Term]
id: CHEBI:17187
name: pinene
alt_id: CHEBI:8215
alt_id: CHEBI:14839
alt_id: CHEBI:26134
synonym: "Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:35710
is_a: CHEBI:35187

[Term]
id: CHEBI:36740
name: alpha-pinene
alt_id: CHEBI:10326
alt_id: CHEBI:22467
def: "A pinene that has formula C10H16." []
synonym: "pin-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pinene" RELATED [ChemIDplus:]
synonym: "acintene A" RELATED [NIST Chemistry WebBook:]
synonym: "(+-)-alpha-pinene" RELATED [UM-BBD:]
synonym: "(+-)-2-pinene" RELATED [UM-BBD:]
synonym: "pin-2(3)-ene" RELATED [UM-BBD:]
synonym: "alpha-Pinene" EXACT [KEGG COMPOUND:]
synonym: "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CCC2CC1C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17187

[Term]
id: CHEBI:28261
name: (+)-alpha-pinene
alt_id: CHEBI:18437
alt_id: CHEBI:52
alt_id: CHEBI:46034
def: "An alpha-pinene that has formula C10H16." []
synonym: "alpha-Pinene(dextro)" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:]
synonym: "(+)-alpha-Pinene" EXACT [KEGG COMPOUND:]
synonym: "(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE" RELATED [PDBeChem:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@@H]2C[C@H]1C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36740

[Term]
id: CHEBI:28660
name: (-)-alpha-pinene
alt_id: CHEBI:18475
alt_id: CHEBI:127
def: "An alpha-pinene that has formula C10H16." []
synonym: "(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,5S)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-alpha-pinene" EXACT [ChEBI:]
synonym: "(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:]
synonym: "(-)-alpha-Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@H]2C[C@@H]1C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36740

[Term]
id: CHEBI:50025
name: beta-pinene
alt_id: CHEBI:10438
alt_id: CHEBI:22853
def: "A pinene that has formula C10H16." []
synonym: "pseudopinene" RELATED [NIST Chemistry WebBook:]
synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "nopinene" RELATED [NIST Chemistry WebBook:]
synonym: "2(10)-pinene" RELATED [ChemIDplus:]
synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC(=C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17187

[Term]
id: CHEBI:50026
name: (+)-beta-pinene
def: "A beta-pinene that has formula C10H16." []
synonym: "(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CCC(=C)[C@H]1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50025

[Term]
id: CHEBI:28359
name: (-)-beta-pinene
alt_id: CHEBI:130
alt_id: CHEBI:18476
def: "A beta-pinene that has formula C10H16." []
synonym: "(-)-pin-2(10)-ene" RELATED [ChemIDplus:]
synonym: "(1S,5S)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-nopinene" RELATED [ChemIDplus:]
synonym: "(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [KEGG COMPOUND:]
synonym: "(-)-beta-Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50025

[Term]
id: CHEBI:35709
name: thujane
def: "A monoterpene that has formula C10H18." []
synonym: "4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:]
synonym: "4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thujane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexane" RELATED [IUPAC:]
synonym: "dihydrosabinene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CCC(C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCTNBVHDRFKLLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:50030
name: thujene
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:35709

[Term]
id: CHEBI:50031
name: alpha-thujene
def: "A thujene that has formula C10H16." []
synonym: "alpha-Thujen" RELATED [ChEBI:]
synonym: "2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-thuiene" RELATED [NIST Chemistry WebBook:]
synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:]
synonym: "origanene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CC=C(C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50030

[Term]
id: CHEBI:50032
name: (+)-alpha-thujene
def: "An alpha-thujene that has formula C10H16." []
synonym: "(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50031

[Term]
id: CHEBI:50033
name: (-)-alpha-thujene
def: "An alpha-thujene that has formula C10H16." []
synonym: "(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50031

[Term]
id: CHEBI:50027
name: sabinene
def: "A thujene that has formula C10H16." []
synonym: "4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:]
synonym: "Sabinen" RELATED [ChemIDplus:]
synonym: "4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:]
synonym: "4(10)-thujene" RELATED [NIST Chemistry WebBook:]
synonym: "thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CCC(=C)C1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50030

[Term]
id: CHEBI:50028
name: (-)-sabinene
def: "A sabinene that has formula C10H16." []
synonym: "(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:]
synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,5S)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-UWVGGRQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50027

[Term]
id: CHEBI:50029
name: (+)-sabinene
def: "A sabinene that has formula C10H16." []
synonym: "(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:]
synonym: "(1R,5R)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-NXEZZACHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50027

[Term]
id: CHEBI:50041
name: thujane monoterpenoid
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:35709

[Term]
id: CHEBI:50040
name: thujone
def: "A thujane monoterpenoid that has formula C10H16O." []
synonym: "3-thujanone" RELATED [NIST Chemistry WebBook:]
synonym: "thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CC1C(C)C(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50041

[Term]
id: CHEBI:50042
name: alpha-thujone
synonym: "rel-(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "rel-(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50040

[Term]
id: CHEBI:9577
name: (-)-alpha-thujone
def: "An alpha-thujone that has formula C10H16O." []
synonym: "(-)-3-thujanone" RELATED [NIST Chemistry WebBook:]
synonym: "Thujone" RELATED [KEGG COMPOUND:]
synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "Thujon" RELATED [ChemIDplus:]
synonym: "l-thujone" RELATED [ChemIDplus:]
synonym: "alpha-thujone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50042

[Term]
id: CHEBI:50043
name: (+)-alpha-thujone
def: "An alpha-thujone that has formula C10H16O." []
synonym: "(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-OYNCUSHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50042

[Term]
id: CHEBI:50044
name: beta-thujone
synonym: "rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "rel-(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50040

[Term]
id: CHEBI:50045
name: (+)-beta-thujone
def: "A beta-thujone that has formula C10H16O." []
synonym: "d-isothujone" RELATED [ChemIDplus:]
synonym: "(+)-3-thujone" RELATED [ChemIDplus:]
synonym: "beta-thujone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "(1S,4S,5R)-(+)-3-thujanone" RELATED [ChemIDplus:]
synonym: "[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "d-beta-thujone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4S,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-isothujone" RELATED [ChemIDplus:]
synonym: "trans-thujone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50044

[Term]
id: CHEBI:50046
name: (-)-beta-thujone
def: "A beta-thujone that has formula C10H16O." []
synonym: "(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:]
synonym: "(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-KHQFGBGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50044

[Term]
id: CHEBI:3830
name: camphene
def: "A monoterpene that has formula C10H16." []
synonym: "2,2-dimethyl-3-methylenenorbornane" RELATED [ChemIDplus:]
synonym: "Comphene" RELATED [KEGG COMPOUND:]
synonym: "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:]
synonym: "Camphene" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethyl-2-methylenenorbornane" RELATED [ChemIDplus:]
synonym: "3,3-dimethyl-2-methylenenorcamphane" RELATED [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC(C2)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:89
name: (-)-camphene
def: "A camphene that has formula C10H16." []
synonym: "(-)-camphene" EXACT [UniProt:]
synonym: "l-camphene" RELATED [ChemIDplus:]
synonym: "(-)-Comphene" RELATED [KEGG COMPOUND:]
synonym: "(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:]
synonym: "(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane" RELATED [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-BDAKNGLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3830

[Term]
id: CHEBI:20
name: (+)-camphene
def: "A camphene that has formula C10H16." []
synonym: "(+)-Camphene" EXACT [KEGG COMPOUND:]
synonym: "(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:]
synonym: "d-camphene" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:]
synonym: "(1R,4S)-(+)-camphene" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-Comphene" RELATED [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@H](C2)C1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-DTWKUNHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3830

[Term]
id: CHEBI:50073
name: p-menthadiene
is_a: CHEBI:35187

[Term]
id: CHEBI:9457
name: terpinolene
def: "A p-menthadiene that has formula C10H16." []
synonym: "alpha-terpinolene" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(1-methylethylidene)-1-cyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "Terpinolene" EXACT [KEGG COMPOUND:]
synonym: "p-mentha-1,4(8)-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoterpinene" RELATED [ChemIDplus:]
synonym: "4-isopropylidene-1-methylcyclohexene" RELATED [ChemIDplus:]
synonym: "1,4(8)-p-menthadiene" RELATED [ChemIDplus:]
synonym: "1-methyl-4-(propan-2-ylidene)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terpinolen" RELATED [ChemIDplus:]
synonym: "terpinolene" EXACT [UniProt:]
synonym: "1-methyl-4-(1-methylethylidene)cyclohexene" RELATED [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CCC(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50073

[Term]
id: CHEBI:50034
name: phellandrene
synonym: "Phellandren" RELATED [ChEBI:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50073

[Term]
id: CHEBI:48741
name: beta-phellandrene
alt_id: CHEBI:546332
def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic)." []
synonym: "2-p-menthadiene" RELATED [ChemIDplus:]
synonym: "3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:]
synonym: "beta-Phellandren" RELATED [ChEBI:]
synonym: "3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-isopropyl-6-methylene-1-cyclohexene" RELATED [NIST Chemistry WebBook:]
synonym: "p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-isopropyl-1-methylene-2-cyclohexene" RELATED [ChemIDplus:]
synonym: "beta-phellandrene" EXACT [ChEMBL:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(=C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50034

[Term]
id: CHEBI:53
name: (+)-beta-phellandrene
def: "A beta-phellandrene that has formula C10H16." []
synonym: "(S)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:]
synonym: "(+)-p-mentha-1(7),2-diene" RELATED [IUPAC:]
synonym: "(+)-beta-Phellandrene" EXACT [KEGG COMPOUND:]
synonym: "(4S)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48741

[Term]
id: CHEBI:129
name: (-)-beta-phellandrene
def: "A beta-phellandrene that has formula C10H16." []
synonym: "(4R)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-phellandrene l-form" RELATED [ChemIDplus:]
synonym: "(-)-beta-phellandrene" EXACT [UniProt:]
synonym: "(-)-beta-Phellandrene" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3-isopropyl-6-methylenecyclohexene" RELATED [IUPAC:]
synonym: "(-)-p-mentha-1(7),2-diene" RELATED [ChEBI:]
synonym: "(-)-3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:]
synonym: "(R)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48741

[Term]
id: CHEBI:50035
name: alpha-phellandrene
def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic)." []
synonym: "p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-fellandrene" RELATED [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methyl-2,4-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "2-methyl-5-isopropyl-1,3-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [NIST Chemistry WebBook:]
synonym: "4-isopropyl-1-methyl-1,5-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "5-isopropyl-2-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "menthadiene" RELATED [ChemIDplus:]
synonym: "2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-Phellandren" RELATED [ChEBI:]
synonym: "dihydro-p-cymene" RELATED [ChemIDplus:]
synonym: "1-methyl-4-isopropyl-1,5-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CC=C(C)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50034

[Term]
id: CHEBI:367
name: (+)-alpha-phellandrene
def: "An alpha-phellandrene that has formula C10H16." []
synonym: "(4S)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-alpha-Phellandrene" RELATED [KEGG COMPOUND:]
synonym: "(4S)-p-mentha-1(6),2-diene" RELATED [IUPAC:]
synonym: "(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:]
synonym: "(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50035

[Term]
id: CHEBI:301
name: (-)-alpha-phellandrene
def: "The (R)-(-)-stereoisomer of alpha-phellandrene." []
synonym: "(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(-)-alpha-Phellandrene" RELATED [KEGG COMPOUND:]
synonym: "(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:]
synonym: "(R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [ChemIDplus:]
synonym: "alpha-phellandrene l-form" RELATED [ChemIDplus:]
synonym: "(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "(4R)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-p-mentha-1(6),2-diene" RELATED [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50035

[Term]
id: CHEBI:10577
name: gamma-terpinene
def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton." []
synonym: "4-Isopropyl-1-methyl-1,4-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "Crithmene" RELATED [ChemIDplus:]
synonym: "gamma-Terpinene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "p-Mentha-1,4-diene" RELATED [ChemIDplus:]
synonym: "Moslene" RELATED [ChemIDplus:]
synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKFLAYDHMOASIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:10334
name: alpha-terpinene
def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the  double bonds are at the 1- and 3-positions of the p-menthane skeleton." []
synonym: "1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "Terpilene" RELATED [ChemIDplus:]
synonym: "p-Mentha-1,3-diene" RELATED [ChemIDplus:]
synonym: "1-isopropyl-4-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "alpha-Terpinene" EXACT [KEGG COMPOUND:]
synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1=CC=C(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHQGMYUVUMAZJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:59159
name: beta-terpinene
def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source." []
synonym: "p-Mentha-1(7),3-diene" RELATED [ChemIDplus:]
synonym: "4-methylidene-1-(propan-2-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CCC(=C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCWPFSIZUZUCCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:59161
name: (Z)-2-methyl-6-methyleneoct-4-ene
def: "An acyclic monoterpene resulting from fission of the C-4-C-5 bond in alpha-terpinene." []
synonym: "(4Z)-2-methyl-6-methylideneoct-4-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CCC(=C)\\C=C/CC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h6,8-9H,4-5,7H2,1-3H3/b8-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSYBWXAZYSPBMF-VURMDHGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35187

[Term]
id: CHEBI:35189
name: sesquiterpene
def: "A C15 terpene." []
synonym: "sesquiterpenes" RELATED [IUPAC:]
synonym: "sesquiterpeno" RELATED [IUPAC:]
synonym: "sesquiterpenos" RELATED [IUPAC:]
synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sesquiterpen" RELATED [ChEBI:]
is_a: CHEBI:35186

[Term]
id: CHEBI:36513
name: cadinane
def: "A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration." []
synonym: "cadinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene" RELATED [IUPAC:]
synonym: "(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZZNNPQZDRVKLU-YTFOTSKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:22976
name: cadinene
def: "Any sesquiterpene having a cadinane skeleton containing one or more C=C bonds." []
synonym: "cadinenes" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:36513
is_a: CHEBI:35189

[Term]
id: CHEBI:15385
name: delta-cadinene
alt_id: CHEBI:10750
alt_id: CHEBI:56
alt_id: CHEBI:18458
def: "A cadinene that has formula C15H24." []
synonym: "cadina-1(10),4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-amorphene" RELATED [NIST Chemistry WebBook:]
synonym: "delta-cadinene" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene" RELATED [IUPAC:]
synonym: "(+)-delta-Cadinene" RELATED [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:22976

[Term]
id: CHEBI:27723
name: beta-cadinene
alt_id: CHEBI:10354
alt_id: CHEBI:22833
def: "A cadinene that has formula C15H24." []
synonym: "cadina-3,9-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-beta-cadinene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Cadinene" EXACT [KEGG COMPOUND:]
synonym: "(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USDOQCCMRDNVAH-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:22976

[Term]
id: CHEBI:63203
name: (-)-gamma-cadinene
def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer)." []
synonym: "(-)-gamma-cadinene" EXACT [UniProt:]
synonym: "gamma-cadinene" RELATED [ChemIDplus:]
synonym: "(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(C)CC[C@]1([H])C(=C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRHGORWNJGOVQY-RBSFLKMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22976

[Term]
id: CHEBI:59960
name: (+-)-gamma-cadinene
def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon" []
synonym: "rac-(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "racemic gamma cadinene" RELATED [ChemIDplus:]
synonym: "rac-gamma-cadinene" RELATED [ChEBI:]
is_a: CHEBI:60911

[Term]
id: CHEBI:63205
name: (+)-gamma-cadinene
def: "A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer)." []
synonym: "epi-muurolene" RELATED [ChemIDplus:]
synonym: "(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-gamma-cadinene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=C(C)CC[C@@]1([H])C(=C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRHGORWNJGOVQY-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22976

[Term]
id: CHEBI:8
name: (+)-8-hydroxycalamenene
def: "A sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration." []
synonym: "7betaH-cadina-1,3,5-trien-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-hydroxycalamenene" RELATED [ChEBI:]
synonym: "(+)-8-Hydroxycalamenene" EXACT [KEGG COMPOUND:]
synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDMKIGKOMRSCAW-NWDGAFQWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36513
is_a: CHEBI:26658
is_a: CHEBI:36785

[Term]
id: CHEBI:22975
name: cadinane sesquiterpenoid
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36513

[Term]
id: CHEBI:36517
name: germacrene A
def: "A germacrene that has formula C15H24." []
synonym: "(1E,4E,7xi)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Germacren A" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-SJRHNVSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36743

[Term]
id: CHEBI:41595
name: (+)-germacrene A
alt_id: CHEBI:36516
alt_id: CHEBI:41594
def: "A germacrene A that has formula C15H24." []
synonym: "(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "(1E,4E)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "GERMACRENE A" RELATED [PDBeChem:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-DFSVIBJJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36517

[Term]
id: CHEBI:36515
name: (-)-germacrene A
def: "A germacrene A that has formula C15H24." []
synonym: "germacrene A" RELATED [ChemIDplus:]
synonym: "[S-(E,E)]-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:]
synonym: "(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "(E,E)-germacra-3,9,11-triene" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-germacrene A" EXACT [ChemIDplus:]
synonym: "(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [ChemIDplus:]
synonym: "(1E,4E,7betaH)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-SDFJSLCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36517

[Term]
id: CHEBI:62090
name: germacra-1(10),4,11(13)-trien-12-ol
def: "A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds." []
synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "germacra-1(10),4,11(13)-trien-12-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "germacra-1(10),4,11(13)-trien-12-ol" EXACT [UniProt:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDZJCEAHBZKIDU-KGSGWQTPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36517
is_a: CHEBI:26658

[Term]
id: CHEBI:62091
name: germacra-1(10),4,11(13)-trien-12-al
def: "A sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds." []
synonym: "germacra-1(10),4,11(13)-trien-12-al" EXACT [UniProt:]
synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]acrylaldehyde" RELATED [IUPAC:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXUADEXBLHHYAJ-KGSGWQTPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36517
is_a: CHEBI:26658

[Term]
id: CHEBI:36514
name: germacrane
def: "The fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups." []
synonym: "germacrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane" RELATED [IUPAC:]
synonym: "(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane" RELATED [IUPAC:]
synonym: "C15H30" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBMAYSYTZAVZPY-QDMKHBRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36743
name: germacrene
synonym: "Germacren" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:36514
is_a: CHEBI:35189

[Term]
id: CHEBI:49045
name: germacrene D
def: "A germacrene that has formula C15H24." []
synonym: "Germacren D" RELATED [ChEBI:]
synonym: "(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:]
synonym: "(1E,5E,7xi)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-YZJXYJLZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36743

[Term]
id: CHEBI:49044
name: (-)-germacrene D
def: "A germacrene D that has formula C15H24." []
synonym: "(-)-Germacrene D" EXACT [KEGG COMPOUND:]
synonym: "(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:]
synonym: "(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene" RELATED [IUPAC:]
synonym: "(1E,5E)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-RXJOXMPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49045

[Term]
id: CHEBI:49046
name: (+)-germacrene D
def: "A germacrene D that has formula C15H24." []
synonym: "(1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:]
synonym: "(1E,5E,7betaH)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-RGZOGPIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49045

[Term]
id: CHEBI:49314
name: germacrene B
synonym: "1,5-dimethylcyclodeca-8-(propan-2-ylidene)1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "Germacren B" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36743

[Term]
id: CHEBI:5337
name: (1E,4E)-germacrene B
def: "A germacrene B that has formula C15H24." []
synonym: "1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:]
synonym: "(E,E)-germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:]
synonym: "(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "(1E,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Germacrene B" RELATED [KEGG COMPOUND:]
synonym: "germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:]
synonym: "(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-SJRHNVSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49314

[Term]
id: CHEBI:49315
name: (1E,4Z)-germacrene B
def: "A germacrene B that has formula C15H24." []
synonym: "(1E,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "(1E,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-JEKCHIPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49314

[Term]
id: CHEBI:49655
name: (1Z,4Z)-germacrene B
def: "A germacrene B that has formula C15H24." []
synonym: "(1Z,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C\\CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-OMQMMEOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49314

[Term]
id: CHEBI:49693
name: (1Z,4E)-germacrene B
def: "A germacrene B that has formula C15H24." []
synonym: "(1Z,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C\\CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-LBJJKJHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49314

[Term]
id: CHEBI:61478
name: germacrene C
def: "A sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions." []
synonym: "germacrene C" EXACT [UniProt:]
synonym: "(1E,3E,7E)-4-isopropyl-1,7-dimethylcyclodeca-1,3,7-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Germacren C" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=C/C=C(C)/CC\\C=C(C)\\CC\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYGLLWYGQRUNLF-XZCMGSLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36743
is_a: CHEBI:35189

[Term]
id: CHEBI:46734
name: germacradienol
def: "A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds." []
synonym: "2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@H]1CC\\C=C(C)\\CC[C@H](\\C=C\\1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVZPKUXZGROCDB-IFRRKGDKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36514
is_a: CHEBI:26658

[Term]
id: CHEBI:520527
name: elephantin
alt_id: CHEBI:592277
alt_id: CHEBI:4772
def: "A sesquiterpenoid tumour inhibitor isolated from Elephantopus elatus." []
synonym: "(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "elephantin" EXACT [ChEMBL:]
synonym: "Elephantin" EXACT [KEGG COMPOUND:]
synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSTUUCOYVIWGLJ-DXUAHVLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36514

[Term]
id: CHEBI:36521
name: eremophilane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:]
synonym: "(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene" RELATED [IUPAC:]
synonym: "eremophilane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJWBFJHTFGRNDG-GBJTYRQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36529
name: aristolochene
synonym: "rel-(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:36521
is_a: CHEBI:35189

[Term]
id: CHEBI:18027
name: (-)-aristolochene
alt_id: CHEBI:2824
alt_id: CHEBI:13855
def: "An aristolochene that has formula C15H24." []
synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,7R,8aS)-aristolochene" RELATED [ChEBI:]
synonym: "Aristolochene" RELATED [ChemIDplus:]
synonym: "4betaH,5alpha-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aristolochene" RELATED [KEGG COMPOUND:]
synonym: "(-)-aristolochene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-NFAWXSAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36529

[Term]
id: CHEBI:43445
name: (+)-aristolochene
alt_id: CHEBI:32418
alt_id: CHEBI:43441
def: "An aristolochene that has formula C15H24." []
synonym: "7betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Aristolochene" EXACT [KEGG COMPOUND:]
synonym: "(1S,7S,8aR)-aristolochene" RELATED [ChEBI:]
synonym: "Aristolochene" RELATED [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-KCQAQPDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36529

[Term]
id: CHEBI:36753
name: eremophilane sesquiterpenoid
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36521

[Term]
id: CHEBI:28283
name: capsidiol
alt_id: CHEBI:3377
alt_id: CHEBI:23001
def: "An eremophilane sesquiterpenoid that has formula C15H24O2." []
synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "capsidiol" EXACT [UniProt:]
synonym: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED [IUPAC:]
synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Capsidiol" EXACT [KEGG COMPOUND:]
synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXXSHQYDJWZXPB-OKNSCYNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36753

[Term]
id: CHEBI:709
name: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane
is_a: CHEBI:36753
is_a: CHEBI:39270

[Term]
id: CHEBI:36522
name: eudesmane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene" RELATED [IUPAC:]
synonym: "(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:]
synonym: "eudesmane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYEQPYSFRWUNNV-APIJFGDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:62508
name: eudesmane sesquiterpenoid
def: "Any sesquiterpenoid having a eudesmane skeleton." []
synonym: "eudesmane sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36522

[Term]
id: CHEBI:10278
name: alpha-eudesmol
def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4." []
synonym: "(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol" RELATED [ChemIDplus:]
synonym: "alpha-eudesmol" EXACT [UniProt:]
synonym: "2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Eudesmol" EXACT [KEGG COMPOUND:]
synonym: "eudesm-3-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC=C2C)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCSRUSQUAVXUKK-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62508

[Term]
id: CHEBI:62513
name: gamma-eudesmol
def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5." []
synonym: "2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "eudesm-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-gamma-eudesmol" RELATED [ChEBI:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMOPMQRJLLIEJV-IUODEOHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62508

[Term]
id: CHEBI:62514
name: 10-epi-gamma-eudesmol
def: "A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11, has a double bond between C-4 and C-5 and has inversion of configuration at C-10." []
synonym: "2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-epi-gamma-eudesmol" EXACT [UniProt:]
synonym: "10-epi-eudesm-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMOPMQRJLLIEJV-DOMZBBRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62508

[Term]
id: CHEBI:36474
name: drimane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene" RELATED [IUPAC:]
synonym: "drimane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVRSZZJUWRLRDE-PWNZVWSESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36490
name: caryophyllane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "caryophyllane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,10,10-tetramethylbicyclo[7.2.0]undecane" RELATED [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCC(C)C2CC(C)(C)C2CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SITKOPDZOGHVLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:35712
name: ambrosane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene" RELATED [IUPAC:]
synonym: "(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene" RELATED [IUPAC:]
synonym: "ambrosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUKMYOLTOOBHQF-XGUBFFRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36523
name: humulane
def: "A terpenoid fundamental parent that has formula C15H30." []
synonym: "humulane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,4,8-tetramethylcycloundecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCC(C)CCC(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTJJFHJHTZKQSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:49289
name: humulene
synonym: "Humulen" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35189
relationship: has_parent_hydride CHEBI:36523

[Term]
id: CHEBI:49290
name: gamma-humulene
def: "A humulene that has formula C15H24." []
synonym: "1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:]
synonym: "1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Humulen" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=CC(=C)CCC=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49289

[Term]
id: CHEBI:49292
name: (1E,6E)-gamma-humulene
def: "A gamma-humulene that has formula C15H24." []
synonym: "(1E,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-PVYBRLDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49290

[Term]
id: CHEBI:49297
name: (1E,6Z)-gamma-humulene
def: "A gamma-humulene that has formula C15H24." []
synonym: "(1E,6Z)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:]
synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CCC(=C)\\C=C/C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-GNEBIQABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49290

[Term]
id: CHEBI:49300
name: (1Z,6E)-gamma-humulene
def: "A gamma-humulene that has formula C15H24." []
synonym: "(1Z,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C\\CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-RYKBTYGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49290

[Term]
id: CHEBI:49311
name: alpha-humulene
def: "A humulene that has formula C15H24." []
synonym: "2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Humulen" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAMPSKZZVDUYOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49289

[Term]
id: CHEBI:5768
name: (1E,4E,8E)-alpha-humulene
def: "An alpha-humulene that has formula C15H24." []
synonym: "Humulene" RELATED [KEGG COMPOUND:]
synonym: "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-caryophyllene" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-humulene" RELATED [NIST Chemistry WebBook:]
synonym: "(1E,4E,8E)-humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAMPSKZZVDUYOS-HRGUGZIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49311

[Term]
id: CHEBI:49313
name: beta-humulene
def: "A humulene that has formula C15H24." []
synonym: "beta-Humulen" RELATED [ChEBI:]
synonym: "humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAVYZKHVTLAPDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49289

[Term]
id: CHEBI:49312
name: (4E,8E)-beta-humulene
def: "A beta-humulene that has formula C15H24." []
synonym: "(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:]
synonym: "(4E,8E)-humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-1,4,4-trimethyl-8-methylene-1,5-cycloundecadiene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAVYZKHVTLAPDZ-PPGMXFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49313

[Term]
id: CHEBI:36524
name: guaiane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene" RELATED [IUPAC:]
synonym: "guaiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene" RELATED [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAQCPAHQVOKALN-RMEBNNNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:5550
name: guaiazulene
def: "A sesquiterpene that has formula C15H18." []
synonym: "1,4-Dimethyl-7-isopropylazulene" RELATED [KEGG COMPOUND:]
synonym: "3,8-dimethyl-5-(2-propyl)azulene" RELATED [ChemIDplus:]
synonym: "1,4-dimethyl-7-(1-methylethyl)azulene" RELATED [ChemIDplus:]
synonym: "Guaiazulene" EXACT [KEGG COMPOUND:]
synonym: "7-isopropyl-1,4-dimethylazulene" RELATED [IUPAC:]
synonym: "1,4-dimethyl-7-(propan-2-yl)azulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C)c2ccc(C)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36524
is_a: CHEBI:35189

[Term]
id: CHEBI:36744
name: guaiane sesquiterpenoid
synonym: "guaiane sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36524

[Term]
id: CHEBI:5552
name: guaiol
def: "A guaiane sesquiterpenoid that has formula C15H26O." []
synonym: "guaiac alcohol" RELATED [ChemIDplus:]
synonym: "[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "guai-1(5)-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol" RELATED [IUPAC:]
synonym: "Guaiol" EXACT [KEGG COMPOUND:]
synonym: "champacol" RELATED [ChemIDplus:]
synonym: "champaca camphor" RELATED [ChemIDplus:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWVJWDMOZJXUID-SDDRHHMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36744

[Term]
id: CHEBI:23925
name: (+)-5-epi-aristolochene
def: "A sesquiterpene that has formula C15H24." []
synonym: "(+)-5-epi-aristolochene" EXACT [UniProt:]
synonym: "epi-aristolochene" RELATED [ChEBI:]
synonym: "4betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-UMVBOHGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:36530
name: cedrane
def: "A terpenoid fundamental parent that has formula C15H26." []
synonym: "alpha-cedrane" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane" RELATED [IUPAC:]
synonym: "cedrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJTQQGNEXQKQRF-BIGJJFBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36745
name: cedrane sesquiterpenoid
synonym: "cedrane sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36530
is_a: CHEBI:38032

[Term]
id: CHEBI:35784
name: aristolane
def: "A terpenoid fundamental parent that has formula C15H26." []
synonym: "aristolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKGHZTWCWRGKCY-NTASLKFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36536
name: himachalane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "himachalane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11?,12?,13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSIZXZISLDRGBM-HOAMVYINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36746
name: himachalane sesquiterpenoid
synonym: "himachalane sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36536

[Term]
id: CHEBI:5719
name: himachalol
def: "A himachalane sesquiterpenoid that has formula C15H26O." []
synonym: "11alpha-himachal-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Himachalol" EXACT [KEGG COMPOUND:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBAMLNIPVMLTSQ-VNHYZAJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36746

[Term]
id: CHEBI:36480
name: bisabolane
def: "A terpenoid fundamental parent that has formula C15H30." []
synonym: "1-(1,5-dimethylhexyl)-4-methylcyclohexane" RELATED [IUPAC:]
synonym: "bisabolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)C1CCC(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOWQRWPUNHMSAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:49235
name: bisabolene
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35189
relationship: has_parent_hydride CHEBI:36480

[Term]
id: CHEBI:49237
name: gamma-bisabolene
def: "A bisabolene that has formula C15H24." []
synonym: "bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "limene" RELATED [ChemIDplus:]
synonym: "1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene" RELATED [ChemIDplus:]
synonym: "gamma-Bisabolen" RELATED [ChEBI:]
synonym: "2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene" RELATED [ChemIDplus:]
synonym: "bisabolene" RELATED [ChemIDplus:]
synonym: "4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene" RELATED [ChemIDplus:]
synonym: "4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49235

[Term]
id: CHEBI:49238
name: (Z)-gamma-bisabolene
def: "A gamma-bisabolene that has formula C15H24." []
synonym: "(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C1\\CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-CCEZHUSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49237

[Term]
id: CHEBI:49239
name: (E)-gamma-bisabolene
def: "A gamma-bisabolene that has formula C15H24." []
synonym: "(4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C1/CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-PFONDFGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49237

[Term]
id: CHEBI:49240
name: alpha-bisabolene
def: "A bisabolene that has formula C15H24." []
synonym: "bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Bisabolen" RELATED [ChEBI:]
synonym: "4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC=C(C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49235

[Term]
id: CHEBI:49241
name: (Z)-alpha-bisabolene
def: "An alpha-bisabolene that has formula C15H24." []
synonym: "4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC\\C=C(\\C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-AUWJEWJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49240

[Term]
id: CHEBI:49245
name: (R,Z)-alpha-bisabolene
def: "A (Z)-alpha-bisabolene that has formula C15H24." []
synonym: "(1R,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-GSHXUFRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49241

[Term]
id: CHEBI:49246
name: (S,Z)-alpha-bisabolene
def: "A (Z)-alpha-bisabolene that has formula C15H24." []
synonym: "(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-XIEDVDOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49241

[Term]
id: CHEBI:49242
name: (E)-alpha-bisabolene
def: "An alpha-bisabolene that has formula C15H24." []
synonym: "(9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC\\C=C(/C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-VGOFMYFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49240

[Term]
id: CHEBI:49243
name: (E,R)-alpha-bisabolene
def: "A (E)-alpha-bisabolene that has formula C15H24." []
synonym: "(1R,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-LULHVWEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49242

[Term]
id: CHEBI:49244
name: (E,S)-alpha-bisabolene
def: "A (E)-alpha-bisabolene that has formula C15H24." []
synonym: "(1S,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-KEQVLUGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49242

[Term]
id: CHEBI:49249
name: beta-bisabolene
def: "A bisabolene that has formula C15H24." []
synonym: "bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Bisabolen" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49235

[Term]
id: CHEBI:49263
name: (S)-beta-bisabolene
def: "A beta-bisabolene which has (1S)-configuration." []
synonym: "(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-bisabolene" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-beta-bisabolene" RELATED [NIST Chemistry WebBook:]
synonym: "l-beta-bisabolene" RELATED [NIST Chemistry WebBook:]
synonym: "(1S)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene" RELATED [ChemIDplus:]
synonym: "(S)-beta-bisabolene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49249

[Term]
id: CHEBI:49266
name: (R)-beta-bisabolene
def: "A beta-bisabolene that has formula C15H24." []
synonym: "(4R)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49249

[Term]
id: CHEBI:36613
name: gibbane
def: "A terpenoid fundamental parent that has formula C15H24." []
synonym: "gibbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-2-4-13-12(3-1)10-15-8-7-11(9-15)5-6-14(13)15/h11-14H,1-10H2/t11-,12-,13?,14?,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRIUXPNFDNMNPK-APSKQVOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:35662

[Term]
id: CHEBI:15861
name: trichodiene
alt_id: CHEBI:27103
alt_id: CHEBI:9689
alt_id: CHEBI:15259
def: "A sesquiterpene that has formula C15H24." []
synonym: "(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dimethyl-4-(1-methyl-2-methylenecyclopentyl)cyclohexene" RELATED [ChEBI:]
synonym: "Trichodiene" EXACT [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFLSTROSSKYYNK-CABCVRRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:46971
name: premnaspirodiene
alt_id: CHEBI:32294
alt_id: CHEBI:27285
def: "A vetispirane with (2R,5S,10R) stereochemistry." []
synonym: "(-)-vetispiradiene" RELATED [ChEBI:]
synonym: "premnaspirodiene" EXACT [UniProt:]
synonym: "(-)-premnaspirodiene" RELATED [ChEBI:]
synonym: "(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEZDOYDDKIHCLM-RBSFLKMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36754

[Term]
id: CHEBI:36754
name: vetispirane
def: "A terpenoid fundamental parent that has formula C15H28." []
synonym: "agarospiran" RELATED [ChEBI:]
synonym: "6,10-dimethyl-2-(propan-2-yl)spiro[4.5]decane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC2(C1)C(C)CCCC2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFHBKDQLMMKJAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:35662

[Term]
id: CHEBI:36755
name: vetispirane sesquiterpenoid
relationship: has_parent_hydride CHEBI:36754
is_a: CHEBI:26658

[Term]
id: CHEBI:27774
name: lubimin
alt_id: CHEBI:25077
alt_id: CHEBI:6551
synonym: "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVNHRPKRNTGKO-ZSAUSMIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36755

[Term]
id: CHEBI:39237
name: farnesene
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:39236
name: alpha-farnesene
def: "A farnesene that has formula C15H24." []
synonym: "3,7,11-trimethyl-1,3,6,10-dodecatetraene" RELATED [ChemIDplus:]
synonym: "3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,10-trimethyldodeca-2,6,9,11-tetraene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39237

[Term]
id: CHEBI:10280
name: (E,E)-alpha-farnesene
def: "An alpha-farnesene that has formula C15H24." []
synonym: "(E,E)-alpha-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E)-alpha-farnesene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-VDQVFBMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39236

[Term]
id: CHEBI:39238
name: (Z,E)-alpha-farnesene
def: "An alpha-farnesene that has formula C15H24." []
synonym: "(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-OXYODPPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39236

[Term]
id: CHEBI:39239
name: (Z,Z)-alpha-farnesene
def: "An alpha-farnesene that has formula C15H24." []
synonym: "(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-LOQWIJHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39236

[Term]
id: CHEBI:39240
name: (E,Z)-alpha-farnesene
def: "An alpha-farnesene that has formula C15H24." []
synonym: "(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(/C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-DZKMRSEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39236

[Term]
id: CHEBI:39241
name: beta-farnesene
def: "A farnesene that has formula C15H24." []
synonym: "7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39237

[Term]
id: CHEBI:10418
name: trans-beta-farnesene
def: "A beta-farnesene that has formula C15H24." []
synonym: "trans-beta-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Farnesene" RELATED [KEGG COMPOUND:]
synonym: "trans-beta-farnesene" EXACT [UniProt:]
synonym: "beta-trans-farnesene" RELATED [NIST Chemistry WebBook:]
synonym: "(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:]
synonym: "(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChemIDplus:]
synonym: "(E)-beta-farnesene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CCC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-NTCAYCPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39241

[Term]
id: CHEBI:39242
name: cis-beta-farnesene
def: "A beta-farnesene that has formula C15H24." []
synonym: "(6Z)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:]
synonym: "(6Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-beta-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-cis-farnesene" RELATED [NIST Chemistry WebBook:]
synonym: "(Z)-beta-farnesene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-(Z)-farnesene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CCC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-QINSGFPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39241

[Term]
id: CHEBI:48417
name: isolongifolane
def: "A sesquiterpene that has formula C15H26." []
synonym: "(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12?,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMRWHLXCRJQBMQ-BQELKBSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:48418
name: isolongifolane sesquiterpenoid
synonym: "isolongifolane sesquiterpenoid" EXACT [ChEBI:]
synonym: "isolongifolane sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:48417

[Term]
id: CHEBI:48325
name: 5-(1-hydroxybutan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C19H32O." []
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol" RELATED [Patent:]
synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32O" RELATED FORMULA [ChEBI:]
synonym: "CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTDPAWJRKGTFMY-YYVQVQHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48319
name: 5-propylideneisolongifolane
def: "An isolongifolane sesquiterpenoid that has formula C18H30." []
synonym: "(1S,5E,8S)-2,2,7,7-tetramethyl-5-propylidenetricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-propylidene-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" RELATED [Patent:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15?,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIEYHLVIMBTYAN-OCNADWHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48321
name: 5-(1-hydroxypropan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C18H30O." []
synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol" RELATED [Patent:]
synonym: "C18H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNHPIPXJWPEIDB-UAGUUWOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48322
name: 5-(1-hydroxypropan-2-yl)isolongifol-4-ene
def: "An isolongifolane sesquiterpenoid that has formula C18H30O." []
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol" RELATED [Patent:]
synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJYDKYKZGGROIV-BGSKQBQJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48323
name: 5-(2-hydroxyethyl)isolongifol-4-ene
def: "An isolongifolane sesquiterpenoid that has formula C17H28O." []
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)ethanol" RELATED [Patent:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGNGZCVKAOROFW-PYCCJBKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48324
name: 5-(1-hydroxybutan-2-yl)isolongifol-4-ene
def: "An isolongifolane sesquiterpenoid that has formula C19H32O." []
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)butan-1-ol" RELATED [Patent:]
synonym: "C19H32O" RELATED FORMULA [ChEBI:]
synonym: "CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJQHGOGCJXFILM-UOQGFUMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48326
name: 5-(2-hydroxyethyl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C17H28O." []
synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)ethanol" RELATED [Patent:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFXJQOBAEPGJFX-GUYCJALGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48327
name: 5-(3-hydroxybutan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C19H32O." []
synonym: "3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol" RELATED [Patent:]
synonym: "C19H32O" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUGCDICKIUVODR-LQEHGROVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48328
name: 5-(1-hydroxypropan-2-yl)isolongifolane
def: "An isolongifolane sesquiterpenoid that has formula C18H32O." []
synonym: "5-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl)propan-1-ol" RELATED [Patent:]
synonym: "C18H32O" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEAZCCULCHXYSI-MWTYEHBWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48329
name: 5-(1-oxopropan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C18H28O." []
synonym: "2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal" RELATED [Patent:]
synonym: "C18H28O" RELATED FORMULA [ChEBI:]
synonym: "CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZEYTOTWRRZDNB-UAGUUWOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48330
name: 4,5-(methanoxyethano)isolongifol-4-ene
def: "An isolongifolane sesquiterpenoid that has formula C18H28O." []
synonym: "2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:]
synonym: "(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPHJYEFTOHTQHT-LWSHRDBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48331
name: 4,5-(methanoxy-2-methylethano)isolongifol-4-ene
def: "An isolongifolane sesquiterpenoid that has formula C19H30O." []
synonym: "(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:]
synonym: "C19H30O" RELATED FORMULA [ChEBI:]
synonym: "CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WORODHPCRUJQIA-UJZFSRJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48332
name: 5-(1-methoxybutan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C20H34O." []
synonym: "5-(1-methoxybut-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLTVWKKPNYFSMO-NEYBVYDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48334
name: 5-(2-methoxyethyl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C18H30O." []
synonym: "5-(1-methoxyeth-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:]
synonym: "(1R,8S)-5-(2-methoxyethyl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O" RELATED FORMULA [ChEBI:]
synonym: "COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNCVNIHMEDMSII-KSSFIOAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:48335
name: 5-(1-methoxypropan-2-yl)isolongifol-5-ene
def: "An isolongifolane sesquiterpenoid that has formula C19H32O." []
synonym: "5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:]
synonym: "(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32O" RELATED FORMULA [ChEBI:]
synonym: "COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OATGSVTXJNCBBR-YYVQVQHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48418

[Term]
id: CHEBI:49206
name: (1xi,4xi,5xi)-guaia-6,9-diene
def: "A sesquiterpene that has formula C15H24." []
synonym: "(1xi,4xi,5xi)-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:]
synonym: "1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2C(C)CCC2C(C)=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:49204
name: (+)-guaia-6,9-diene
def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." []
synonym: "(1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:]
synonym: "guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49206

[Term]
id: CHEBI:49207
name: (-)-guaia-6,9-diene
def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." []
synonym: "1beta,4betaH,5beta-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3aS,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-BPLDGKMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49206

[Term]
id: CHEBI:49209
name: himachalene
synonym: "himachalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:49210
name: beta-himachalene
def: "A himachalene that has formula C15H24." []
synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6xi)-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC2C(CC1)=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49209

[Term]
id: CHEBI:49208
name: (R)-beta-himachalene
def: "A beta-himachalene that has formula C15H24." []
synonym: "(R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:]
synonym: "(4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-himachalene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49210

[Term]
id: CHEBI:49213
name: (S)-beta-himachalene
def: "A beta-himachalene that has formula C15H24." []
synonym: "6beta-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49210

[Term]
id: CHEBI:49214
name: alpha-himachalene
def: "A himachalene that has formula C15H24." []
synonym: "3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC2C(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49209

[Term]
id: CHEBI:49216
name: cis-alpha-himachalene
synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49214

[Term]
id: CHEBI:49218
name: (1R,6S)-alpha-himachalene
def: "A cis-alpha-himachalene that has formula C15H24." []
synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49216

[Term]
id: CHEBI:49219
name: (1S,6R)-alpha-himachalene
def: "A cis-alpha-himachalene that has formula C15H24." []
synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta,6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49216

[Term]
id: CHEBI:49217
name: trans-alpha-himachalene
synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49214

[Term]
id: CHEBI:49220
name: (1R,6R)-alpha-himachalene
def: "A trans-alpha-himachalene that has formula C15H24." []
synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-UONOGXRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49217

[Term]
id: CHEBI:49221
name: (1S,6S)-alpha-himachalene
def: "A trans-alpha-himachalene that has formula C15H24." []
synonym: "1beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49217

[Term]
id: CHEBI:49224
name: gamma-himachalene
def: "A himachalene that has formula C15H24." []
synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC2C(CC1)C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49209

[Term]
id: CHEBI:49225
name: cis-gamma-himachalene
synonym: "rel-(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49224

[Term]
id: CHEBI:49228
name: (1R,6S)-gamma-himachalene
def: "A cis-gamma-himachalene that has formula C15H24." []
synonym: "himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49225

[Term]
id: CHEBI:49229
name: (1S,6R)-gamma-himachalene
def: "A cis-gamma-himachalene that has formula C15H24." []
synonym: "(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta,6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49225

[Term]
id: CHEBI:49226
name: trans-gamma-himachalene
synonym: "rel-(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49224

[Term]
id: CHEBI:49227
name: (1S,6S)-gamma-himachalene
def: "A trans-gamma-himachalene that has formula C15H24." []
synonym: "(4aS,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49226

[Term]
id: CHEBI:49230
name: (1R,6R)-gamma-himachalene
def: "A trans-gamma-himachalene that has formula C15H24." []
synonym: "6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-UONOGXRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49226

[Term]
id: CHEBI:49231
name: sibirene
def: "A sesquiterpene that has formula C15H24." []
synonym: "(5xi,10xi)-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:]
synonym: "4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2C(=C)CCCC2(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:49232
name: 5alpha,10beta-sibirene
def: "A sibirene that has formula C15H24." []
synonym: "(4aR,8aS)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,8aS)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:]
synonym: "eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49231

[Term]
id: CHEBI:49233
name: 5beta,10alpha-sibirene
def: "A sibirene that has formula C15H24." []
synonym: "5beta,10alpha-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:]
synonym: "(4aS,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-CABCVRRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49231

[Term]
id: CHEBI:49234
name: 5beta,10beta-sibirene
def: "A sibirene that has formula C15H24." []
synonym: "(4aR,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:]
synonym: "5beta-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-HUUCEWRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49231

[Term]
id: CHEBI:49272
name: selinene
is_a: CHEBI:35189

[Term]
id: CHEBI:49271
name: (5xi,7xi,10xi)-eudesma-4(14),11-diene
def: "A selinene that has formula C15H24." []
synonym: "7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:]
synonym: "4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5xi,7xi,10xi)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC2(C)CCCC(=C)C2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49272

[Term]
id: CHEBI:49276
name: beta-selinene
synonym: "beta-Selinen" RELATED [ChEBI:]
synonym: "rel-(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49271

[Term]
id: CHEBI:49274
name: (-)-beta-selinene
def: "A beta-selinene that has formula C15H24." []
synonym: "(4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:]
synonym: "(5beta,7alpha,10alpha)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-ZNMIVQPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49276

[Term]
id: CHEBI:10443
name: (+)-beta-selinene
def: "An optically active form of beta-selinene having (+)-(4aR,7R,8aS)-configuration." []
synonym: "beta-Selinene" RELATED [KEGG COMPOUND:]
synonym: "(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:]
synonym: "(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-beta-selinene" EXACT [NIST Chemistry WebBook:]
synonym: "[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-beta-selinene" EXACT [UniProt:]
synonym: "beta-eudesmene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-QLFBSQMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49276

[Term]
id: CHEBI:49278
name: delta-selinene
def: "A selinene that has formula C15H24." []
synonym: "4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "delta-Selinen" RELATED [ChEBI:]
synonym: "(10xi)-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2=C(C)CCCC2(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49272

[Term]
id: CHEBI:49279
name: (+)-delta-selinene
def: "A delta-selinene that has formula C15H24." []
synonym: "eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8aR)-6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [IUPAC:]
synonym: "(8aR)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49278

[Term]
id: CHEBI:49280
name: (-)-delta-selinene
def: "A delta-selinene that has formula C15H24." []
synonym: "10alpha-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49278

[Term]
id: CHEBI:59961
name: alpha-selinene
def: "An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.." []
synonym: "(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "Eudesma-3,11-diene" RELATED [ChEBI:]
synonym: "(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZQAPQSEYFAMCY-QLFBSQMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49272

[Term]
id: CHEBI:62224
name: (-)-7-epi-alpha-selinene
def: "An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration." []
synonym: "(2S,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7betaH-eudesma-3,11-diene" RELATED [ChEBI:]
synonym: "(-)-7-epi-alpha-selinene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZQAPQSEYFAMCY-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49272

[Term]
id: CHEBI:6530
name: longifolene
def: "A sesquiterpene that has formula C15H24." []
synonym: "Longifolene" EXACT [KEGG COMPOUND:]
synonym: "longifolene" EXACT [UniProt:]
synonym: "4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)CCCC2(C)C3CCC(C13)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:49282
name: (+)-longifolene
def: "A longifolene that has formula C15H24." []
synonym: "(+)-Longifolen" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:]
synonym: "[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:]
synonym: "Longifolen" RELATED [ChemIDplus:]
synonym: "d-longifolene" RELATED [ChemIDplus:]
synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:]
synonym: "kuromatsuene" RELATED [ChemIDplus:]
synonym: "junipene" RELATED [ChemIDplus:]
synonym: "Kuromatsuen" RELATED [ChemIDplus:]
synonym: "Junipen" RELATED [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-GUIRCDHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6530

[Term]
id: CHEBI:49286
name: (-)-longifolene
def: "A longifolene that has formula C15H24." []
synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-XPCVCDNBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6530

[Term]
id: CHEBI:2542
name: alatolide
def: "A sesquiterpene that has formula C19H26O6." []
synonym: "(1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alatolide" EXACT [KEGG COMPOUND:]
synonym: "C19H26O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\\C(CO)=C\\CC\\C(CO)=C\\2)OC(=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKJNLGPQQXWAV-YINPGZOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:51458
name: (+)-epi-isozizaene
def: "A sesquiterpene that has formula C15H24." []
synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-ene" RELATED [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12?,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYLSPJUZBPWJGC-PJRDJYAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:51478
name: albaflavenol
def: "A sesquiterpenoid that has formula C15H24O." []
synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:]
synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-epi-isozizaen-5-ol" RELATED [ChEBI:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12?,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-MIMBDUIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:51458

[Term]
id: CHEBI:51479
name: (5R)-albaflavenol
def: "An albaflavenol that has formula C15H24O." []
synonym: "(1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:]
synonym: "(5R)-albaflavenol" EXACT [IUBMB:]
synonym: "(1R,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(5R)-epi-isozizaen-5-ol" RELATED [ChEBI:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-HBQDTLBPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51478

[Term]
id: CHEBI:51480
name: (5S)-albaflavenol
def: "An albaflavenol that has formula C15H24O." []
synonym: "(1S,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,4S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:]
synonym: "(+)-(5S)-epi-isozizaen-5-ol" RELATED [ChEBI:]
synonym: "(5S)-albaflavenol" EXACT [IUBMB:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-NDKJAYESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51478

[Term]
id: CHEBI:51460
name: albaflavenone
def: "A carbocyclic antibiotic that has formula C15H22O." []
synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one" RELATED [IUPAC:]
synonym: "albaflavenone" EXACT [IUBMB:]
synonym: "(+)-epi-isozizaen-5-one" RELATED [ChEBI:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHUZZAXJEJPUGA-YSTXANQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:49319
relationship: has_parent_hydride CHEBI:51458

[Term]
id: CHEBI:52026
name: amorpha-4,11-diene
def: "A sesquiterpene that has formula C15H24." []
synonym: "(1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMTAHNDPLDKYJT-CBBWQLFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:583099
name: ent-zingiberene
def: "The enantiomer of zingiberine." []
synonym: "(+)-zingiberene" RELATED [ChEBI:]
synonym: "(5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-zingiberene" RELATED [ChEMBL:]
synonym: "(5S)-5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene" RELATED [ChEBI:]
synonym: "ent-Zingiberene" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKOXKGNSUHTUBV-CABCVRRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:61677
name: (+)-alpha-santalene
def: "A sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer)." []
synonym: "(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-santalene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWFJIXPIFLVMPM-KHMAMNHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:35990

[Term]
id: CHEBI:61678
name: (+)-endo-beta-bergamotene
def: "A sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer)." []
synonym: "(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGZBGCMPRYFWFF-KKUMJFAQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35990
is_a: CHEBI:35189

[Term]
id: CHEBI:61685
name: (+)-cubenene
def: "A sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer)." []
synonym: "(1S,4R,4aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUQGWBAOQUBVFP-GZBFAFLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36785

[Term]
id: CHEBI:61687
name: cis-muurola-3,5-diene
def: "A carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer)." []
synonym: "(1R,4R,4aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOCWPECWTZZSSX-MCIONIFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36785
is_a: CHEBI:35189

[Term]
id: CHEBI:61688
name: cis-muurola-4(14),5-diene
def: "A carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer)." []
synonym: "(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNDFUOKDULDZPR-MCIONIFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36785

[Term]
id: CHEBI:61690
name: (+)-alpha-barbatene
def: "A carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer)." []
synonym: "(3aR,4R,8R,8aS)-3a,4,7,8a-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-alpha-barbatene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMKQBFUAKZOVPQ-APIJFGDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:38032

[Term]
id: CHEBI:61699
name: (-)-alpha-gurjunene
def: "A carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer)." []
synonym: "(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPCXZDDGSGTVAW-XIDUGBJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:35189

[Term]
id: CHEBI:61700
name: (+)-valencene
def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5  (the 3R,4aS,5R- diastereoisomer)." []
synonym: "valencene" RELATED [ChemIDplus:]
synonym: "(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene" RELATED [ChemIDplus:]
synonym: "ent-7betaH-eremophila-10(1),11-diene" RELATED [ChEBI:]
synonym: "(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEBNYNLSCGVZOH-NFAWXSAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36785

[Term]
id: CHEBI:61736
name: thujopsene
def: "A carbotricyclic compound that is cis-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene which is substituted by methyl groups at the 2, 4a, 8 and 8 positions." []
is_a: CHEBI:35189
is_a: CHEBI:38032

[Term]
id: CHEBI:9578
name: (-)-thujopsene
def: "A thujopsene that has (S,S,S)-configuration." []
synonym: "(-)-widdrene" RELATED [ChemIDplus:]
synonym: "Thujopsene" RELATED [KEGG COMPOUND:]
synonym: "(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@]2(C)CCCC(C)(C)[C@@]22C[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXQGPFZDVCRBME-QEJZJMRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61736

[Term]
id: CHEBI:61737
name: (+)-thujopsene
def: "A thujopsene that has (R,R,R)-configuration." []
synonym: "(1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXQGPFZDVCRBME-BPLDGKMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61736

[Term]
id: CHEBI:61744
name: beta-chamigrene
def: "A carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7." []
synonym: "3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLNGPDPILFYWKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189
is_a: CHEBI:36785

[Term]
id: CHEBI:10359
name: (-)-beta-chamigrene
def: "The (6R)-enantiomer of beta-chamigrene." []
synonym: "(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-beta-chamigrene" RELATED [ChEBI:]
synonym: "beta-Chamigrene" RELATED [KEGG COMPOUND:]
synonym: "(-)-chamigrene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLNGPDPILFYWKF-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61744

[Term]
id: CHEBI:61746
name: (+)-beta-chamigrene
def: "The (6S)-enantiomer of beta-chamigrene." []
synonym: "(S)-beta-chamigrene" RELATED [ChEBI:]
synonym: "(6S)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLNGPDPILFYWKF-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61744

[Term]
id: CHEBI:62757
name: alpha-curcumene
def: "A sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group." []
synonym: "2-methyl-6-p-tolyl-2-heptene" RELATED [ChemIDplus:]
synonym: "1-(1,5-dimethyl-4-hexenyl)-4-methylbenzene" RELATED [ChemIDplus:]
synonym: "aryl-curcumene" RELATED [NIST Chemistry WebBook:]
synonym: "curcumene" RELATED [ChemIDplus:]
synonym: "1-methyl-4-(6-methylhept-5-en-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatic curcumene" RELATED [NIST Chemistry WebBook:]
synonym: "ar-curcumene" RELATED [NIST Chemistry WebBook:]
synonym: "C15H22" RELATED FORMULA [ChEBI:]
synonym: "CC(CCC=C(C)C)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMYXUZSZMNBRCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35189

[Term]
id: CHEBI:10225
name: (-)-alpha-curcumene
def: "An alpha-curcumene that has R configuration at the chiral centre." []
synonym: "l-alpha-Curcumene" RELATED [ChemIDplus:]
synonym: "(R)-(-)-curcumene" RELATED [ChEBI:]
synonym: "(R)-curcumene" RELATED [ChEBI:]
synonym: "4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene" RELATED [ChEBI:]
synonym: "(R)-(-)-alpha-curcumene" RELATED [ChEBI:]
synonym: "1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-curcumene" EXACT [ChEBI:]
synonym: "C15H22" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CCC=C(C)C)c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMYXUZSZMNBRCN-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62757

[Term]
id: CHEBI:62758
name: (+)-alpha-curcumene
def: "An alpha-curcumene that has S configuration at the chiral centre." []
synonym: "(S)-curcumene" RELATED [ChEBI:]
synonym: "4-[(1S)-1,5-dimethylhex-4-enyl]-1-methylbenzene" RELATED [ChEBI:]
synonym: "(S)-(+)-curcumene" RELATED [ChEBI:]
synonym: "(+)-ar-curcumene" RELATED [ChEBI:]
synonym: "(S)-(+)-alpha-curcumene" RELATED [ChEBI:]
synonym: "1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:62757

[Term]
id: CHEBI:63191
name: beta-caryophyllene
def: "A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a trans-ring junctions, a trans-double bond between the 4- and 5-positions of the 9-membered ring, an methylidene group at position 9, and methyl groups at positions 3, 11, and 11. The most commonly occurring form is the (1R,9S)-(-)-enantiomer, which is found in many essential oils, particularly clove oil." []
is_a: CHEBI:35189
is_a: CHEBI:35428

[Term]
id: CHEBI:10357
name: (-)-beta-caryophyllene
def: "A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves." []
synonym: "trans-(1R,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene" RELATED [ChEBI:]
synonym: "caryophyllene" RELATED [ChEBI:]
synonym: "beta-Caryophyllene" RELATED [KEGG COMPOUND:]
synonym: "Caryophyllene" RELATED [KEGG COMPOUND:]
synonym: "(E)-beta-caryophyllene" RELATED [MetaCyc:]
synonym: "(-)-beta-caryophyllene" EXACT [UniProt:]
synonym: "(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-caryophyllene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPNUFJAVOOONJE-GFUGXAQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63191

[Term]
id: CHEBI:63190
name: (+)-beta-caryophyllene
def: "A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form." []
synonym: "(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene" RELATED [ChEBI:]
synonym: "(+)-caryophyllene" RELATED [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)[C@@]1([H])CC\\C(C)=C\\CCC2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPNUFJAVOOONJE-IOMPXFEGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63191

[Term]
id: CHEBI:35190
name: diterpene
def: "A C20 terpene." []
synonym: "diterpenos" RELATED [IUPAC:]
synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diterpen" RELATED [ChEBI:]
synonym: "diterpenes" RELATED [IUPAC:]
synonym: "diterpeno" RELATED [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:36472
name: beyerane
def: "A diterpene that has formula C20H34." []
synonym: "beyerane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKKQNLYSGRKQV-LHDHZVESSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36471
name: atisane
def: "A diterpene that has formula C20H34." []
synonym: "atisane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCOPQLQDVYQSTF-UQZPWQSVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36539
name: kaurane
def: "A diterpene that has formula C20H34." []
synonym: "kaurane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVZWRQBQDVHDNG-XWIHJEQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:53666
name: kaurane diterpenoid
def: "A diterpenoid compound having a kaurane skeleton." []
synonym: "kaurane diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36539

[Term]
id: CHEBI:53643
name: phyllocladan-16alpha-ol
def: "A kaurane diterpenoid compound having a 16alpha-hydroxy substituent." []
synonym: "(13alpha,16beta)-kauran-16-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZSRMADKTOBCNT-PINDGCKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062
is_a: CHEBI:53666

[Term]
id: CHEBI:36540
name: ent-kaurane
def: "A diterpene that has formula C20H34." []
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVZWRQBQDVHDNG-KUIXFMFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:15415
name: ent-kaurene
alt_id: CHEBI:12817
alt_id: CHEBI:10551
alt_id: CHEBI:23920
alt_id: CHEBI:10788
def: "A tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene." []
synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-ene" RELATED [IUPAC:]
synonym: "ent-kaur-16-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-Kaur-16-ene" RELATED [KEGG COMPOUND:]
synonym: "ent-Kaurene" EXACT [KEGG COMPOUND:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONVABDHFQKWOSV-HPUSYDDDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36540
is_a: CHEBI:35190

[Term]
id: CHEBI:36760
name: ent-kaurane diterpenoid
def: "A diterpenoid compound having an ent-kaurane skeleton." []
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36540

[Term]
id: CHEBI:15417
name: ent-kaur-16-en-19-oic acid
alt_id: CHEBI:12815
alt_id: CHEBI:23921
alt_id: CHEBI:10787
def: "An ent-kaurane diterpenoid that has formula C20H30O2." []
synonym: "ent-kaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-kaur-16-en-19-oic acid" EXACT [UniProt:]
synonym: "ent-kaurenoic acid" RELATED [ChEBI:]
synonym: "C20H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57297
is_a: CHEBI:36760

[Term]
id: CHEBI:15419
name: ent-7alpha-hydroxykaur-16-en-19-oic acid
alt_id: CHEBI:12812
alt_id: CHEBI:10838
alt_id: CHEBI:23918
def: "An ent-kaurane diterpenoid that has formula C20H30O3." []
synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT [UniProt:]
synonym: "ent-7alpha-hydroxykaurenoic acid" RELATED [ChEBI:]
synonym: "C20H30O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMLXVEXJZSTMBV-OHTROTHOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57298
is_a: CHEBI:36760

[Term]
id: CHEBI:15418
name: ent-kaur-16-en-19-al
alt_id: CHEBI:23919
alt_id: CHEBI:10874
alt_id: CHEBI:12814
def: "An ent-kaurane diterpenoid that has formula C20H30O." []
synonym: "ent-kaur-16-en-19-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-kaurenal" RELATED [ChEBI:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CC[C@@]13C[C@H](CC[C@@]21[H])C(=C)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCAVDWHQNFTFBW-LHYCJURKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36760

[Term]
id: CHEBI:15416
name: ent-kaur-16-en-19-ol
alt_id: CHEBI:12816
alt_id: CHEBI:23922
alt_id: CHEBI:10839
def: "An ent-kaurane diterpenoid that has formula C20H32O." []
synonym: "ent-kaur-16-en-19-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-kaurenol" RELATED [ChEBI:]
synonym: "C20H32O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)CO)C(=C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUJQVRFWMWRMIO-LHYCJURKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36760

[Term]
id: CHEBI:50783
name: ent-isokaurene
def: "A diterpene that has formula C20H32." []
synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-15-ene" RELATED [IUPAC:]
synonym: "ent-kaur-15-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(C)=C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQUHDYWUEKWRLN-HPUSYDDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190
relationship: has_parent_hydride CHEBI:36540

[Term]
id: CHEBI:36547
name: pimarane
def: "A diterpene that has formula C20H36." []
synonym: "pimarane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZHFBZCDMVGRTI-HROONELDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:49192
name: pimarane diterpenoid
synonym: "pimarane diterpenoid" EXACT [ChEBI:]
synonym: "pimarane diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36547

[Term]
id: CHEBI:35673
name: abietane
def: "A diterpene that has formula C20H36." []
synonym: "abietane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STIVVCHBLMGYSL-ZYNAIFEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36762
name: abietane diterpenoid
synonym: "abietane diterpenoids" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:35673
is_a: CHEBI:23849

[Term]
id: CHEBI:52487
name: dehydroabietadienal
def: "An abietane diterpenoid that has formula C20H28O." []
synonym: "Dehydroabietal" RELATED [NIST Chemistry WebBook:]
synonym: "Dehydroabietic aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "abieta-8,11,13-trien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydroabietinal" RELATED [NIST Chemistry WebBook:]
synonym: "C20H28O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCLCHPWRGSDZKL-SLFFLAALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:36762

[Term]
id: CHEBI:52486
name: dehydroabietadienol
def: "An abietane diterpenoid that has formula C20H30O." []
synonym: "Dehydroabeityl alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "Dehydroabietinol" RELATED [NIST Chemistry WebBook:]
synonym: "Dehydroabietol" RELATED [ChemIDplus:]
synonym: "[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanol" RELATED [IUPAC:]
synonym: "abieta-8,11,13-trien-18-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSKGRAGZAQRSED-SLFFLAALSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:36762

[Term]
id: CHEBI:52483
name: levopimaradienal
def: "An abietane diterpenoid that has formula C20H30O." []
synonym: "abieta-8(14),12-dien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "levopimaral" RELATED [ChEBI:]
synonym: "(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carbaldehyde" RELATED [IUPAC:]
synonym: "levopimaradien-18-al" RELATED [ChEBI:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAOPEXQKBQUUSQ-LWYYNNOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:36762

[Term]
id: CHEBI:52482
name: levopimaradienol
def: "An abietane diterpenoid that has formula C20H32O." []
synonym: "levopimarol" RELATED [ChEBI:]
synonym: "[(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthren-1-yl]methanol" RELATED [IUPAC:]
synonym: "levopimaradien-18-ol" RELATED [ChEBI:]
synonym: "abieta-8(14),12-dien-18-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYOURYOZWLIJFB-LWYYNNOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36762
is_a: CHEBI:38032

[Term]
id: CHEBI:29509
name: abietal
alt_id: CHEBI:656032
def: "A derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups." []
synonym: "Abietal" EXACT [KEGG COMPOUND:]
synonym: "Abietinal" RELATED [KEGG COMPOUND:]
synonym: "abietadienal" RELATED [ChEBI:]
synonym: "abieta-7,13-dien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "Abietaldehyde" RELATED [KEGG COMPOUND:]
synonym: "abietadien-18-al" RELATED [UniProt:]
synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOFSYSONRIGEAC-LWYYNNOASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30232
is_a: CHEBI:36762

[Term]
id: CHEBI:8277
name: podocarpic acid
def: "An abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position." []
synonym: "(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid" RELATED [IUPAC:]
synonym: "(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid" RELATED [ChemIDplus:]
synonym: "12-hydroxypodocarpa-8,11,13-trien-16-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Podocarpic acid" EXACT [KEGG COMPOUND:]
synonym: "C17H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJILEYKNALCDDV-OIISXLGYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36548
is_a: CHEBI:36762

[Term]
id: CHEBI:29510
name: abietol
def: "An abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18." []
synonym: "abietyl alcohol" RELATED [ChemIDplus:]
synonym: "abieta-7,13-dien-18-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "abietadienol" RELATED [ChEBI:]
synonym: "Abietol" EXACT [KEGG COMPOUND:]
synonym: "Abietinol" RELATED [KEGG COMPOUND:]
synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQRUHVMVWNKUFW-LWYYNNOASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30232
is_a: CHEBI:36762

[Term]
id: CHEBI:50072
name: abietadiene
def: "A diterpene consisting of abietane having two C=C double bonds at unspecified positions." []
synonym: "abietadienes" RELATED [ChEBI:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:35673
is_a: CHEBI:35190

[Term]
id: CHEBI:30232
name: abieta-7,13-diene
alt_id: CHEBI:29508
alt_id: CHEBI:10771
def: "An abietadiene that has formula C20H32." []
synonym: "(4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene" RELATED [ChEBI:]
synonym: "Abietadiene" RELATED [KEGG COMPOUND:]
synonym: "(-)-Abietadiene" RELATED [KEGG COMPOUND:]
synonym: "abieta-7,13-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBPXZLJCPUPNGH-CMKODMSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50072

[Term]
id: CHEBI:29616
name: abieta-8(14),12-diene
def: "An abietadiene that has formula C20H32." []
synonym: "Levopimaradiene" RELATED [KEGG COMPOUND:]
synonym: "abieta-8(14),12-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASPVQUYRFYUDSC-CMKODMSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50072

[Term]
id: CHEBI:36614
name: grayanotoxane
def: "A diterpene that has formula C20H34." []
synonym: "grayanotoxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPCBUBFCCPXFES-NPMIKPEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36505
name: labdane
def: "A diterpene that has formula C20H38." []
synonym: "labdane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H38" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)[C@H](CC[C@H](C)CC)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEWJAHURGICVRE-AISVETHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36770
name: labdane diterpenoid
def: "Any diterpenoid with a labdane skeleton." []
synonym: "labdanes" RELATED [ChEBI:]
synonym: "labdane diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36505

[Term]
id: CHEBI:42471
name: forskolin
synonym: "colforsina" RELATED [ChemIDplus:]
synonym: "colforsin" RELATED INN [ChemIDplus:]
synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" RELATED [ChemIDplus:]
synonym: "FORSKOLIN" EXACT [PDBeChem:]
synonym: "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "colforsinum" RELATED [ChemIDplus:]
synonym: "colforsine" RELATED [ChemIDplus:]
synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHCQJHSOBUTRHG-KGGHGJDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36770

[Term]
id: CHEBI:42430
name: methylpiperazinoforskolin
is_a: CHEBI:46920

[Term]
id: CHEBI:50295
name: 1,9-dideoxyforskolin
def: "A labdane diterpenoid that has formula C22H34O5." []
synonym: "(3R-(3alpha,4abeta,5beta,6beta,6aalpha,10abeta,10balpha))-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:]
synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:]
synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-acetoxy-8,13-epoxy-6beta-hydroxylabd-14-en-11-one" RELATED [ChEBI:]
synonym: "C22H34O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZMDXUDDJYAIB-SUCLLAFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36770

[Term]
id: CHEBI:50296
name: 9-deoxyforskolin
def: "A labdane diterpenoid that has formula C22H34O6." []
synonym: "(3R,4aR,5S,6S,6aS,10S,10aS,10bS)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta-dihydroxylabd-14-en-11-one" RELATED [ChEBI:]
synonym: "C22H34O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUZLHDUTVMZSEV-WESICCPUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36770

[Term]
id: CHEBI:9053
name: sclareol
def: "A labdane diterpenoid that has formula C20H36O2." []
synonym: "sclareol" EXACT [UniProt:]
synonym: "(13R)-Labd-14-ene-8,13-diol" RELATED [ChemIDplus:]
synonym: "labd-14-ene-8,13-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVULBTBTFGYVRC-HHUCQEJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36770

[Term]
id: CHEBI:35708
name: rosane
def: "A diterpene that has formula C20H36." []
synonym: "rosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZEZFPXHDTYEBI-UNNPPQAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:36064
name: taxane
def: "A diterpene that has formula C20H36." []
synonym: "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:]
synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:]
synonym: "taxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKPFODGZWDEEBT-QFIAKTPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:30037
name: taxa-4,11-diene
alt_id: CHEBI:29686
alt_id: CHEBI:15205
def: "A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions." []
synonym: "taxa-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taxa-4,11-diene" EXACT [KEGG COMPOUND:]
synonym: "Taxa-4(5),11(12)-diene" RELATED [KEGG COMPOUND:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRJSECSOXKQMOD-HQRMLTQVSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36064
is_a: CHEBI:35190

[Term]
id: CHEBI:32898
name: baccatin III
alt_id: CHEBI:29546
alt_id: CHEBI:13870
def: "A tetracyclic diterpenoid that has formula C31H38O11." []
synonym: "Baccatin III" EXACT [KEGG COMPOUND:]
synonym: "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one" RELATED [ChemIDplus:]
synonym: "C31H38O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVMSOCFBDVBLFW-VHLOTGQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36064
is_a: CHEBI:52557

[Term]
id: CHEBI:18193
name: 10-deacetylbaccatin III
alt_id: CHEBI:693
alt_id: CHEBI:11300
def: "A tetracyclic diterpenoid that has formula C29H36O10." []
synonym: "5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-Deacetylbaccatin III" EXACT [KEGG COMPOUND:]
synonym: "C29H36O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWLXLRUDGLRYDR-ZHPRIASZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52557

[Term]
id: CHEBI:32897
name: 10-deacetyl-2-debenzoylbaccatin III
alt_id: CHEBI:29460
alt_id: CHEBI:11299
def: "A tetracyclic diterpenoid that has formula C22H32O9." []
synonym: "10-Deacetyl-2-debenzoylbaccatin III" EXACT [KEGG COMPOUND:]
synonym: "5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHXBWTCSJBQSGI-QOBCYHTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52557

[Term]
id: CHEBI:45863
name: taxol
alt_id: CHEBI:7887
alt_id: CHEBI:45862
def: "Antineoplastic agent isolated from the bark of the Pacific yew tree, Taxus brevifolia. Note that the use of the name taxol is now limited, as Taxol is a registered trade mark." []
synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester" RELATED [ChemIDplus:]
synonym: "Paclitaxel" RELATED [KEGG COMPOUND:]
synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus:]
synonym: "Taxol A" RELATED [ChemIDplus:]
synonym: "TAXOL" EXACT [PDBeChem:]
synonym: "C47H51NO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCINICONZNJXQF-MZXODVADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52557

[Term]
id: CHEBI:50367
name: taxane diterpenoid
synonym: "taxane diterpenoid" EXACT [ChEBI:]
synonym: "taxane diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36064

[Term]
id: CHEBI:15208
name: taxuyunnanin C
def: "A taxane diterpenoid that has formula C28H40O8." []
synonym: "taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taxuyunnanin C" EXACT [KEGG COMPOUND:]
synonym: "C28H40O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFFHSFCOKCGBBW-VCPDXWRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50367

[Term]
id: CHEBI:11302
name: 10-desacetyltaxuyunnanin C
def: "A taxane diterpenoid that has formula C26H38O7." []
synonym: "10beta-hydroxytaxa-4(20),11-diene-2alpha,5alpha,14beta-triyl triacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H38O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAKDXBHPGCOTQG-SFPMZPPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50367

[Term]
id: CHEBI:30041
name: taxa-4(20),11-dien-5alpha,13alpha-diol
alt_id: CHEBI:15202
alt_id: CHEBI:29682
def: "A taxane diterpenoid that has formula C20H32O2." []
synonym: "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol" RELATED [KEGG COMPOUND:]
synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16?,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTDWDDILICLAEK-FCEMJYOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50367

[Term]
id: CHEBI:30038
name: taxa-4(20),11-dien-5alpha-ol
alt_id: CHEBI:29684
alt_id: CHEBI:15203
def: "A taxane diterpenoid that has formula C20H32O." []
synonym: "taxa-4(20),11-dien-5alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taxa-4(20),11(12)-dien-5alpha-ol" RELATED [KEGG COMPOUND:]
synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17?,18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHDGSWAXTYWVOP-TZLDQEOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50367

[Term]
id: CHEBI:4672
name: docetaxel anhydrous
def: "A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group." []
synonym: "TXL" RELATED [DrugBank:]
synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Docetaxel anhydrous" EXACT [KEGG COMPOUND:]
synonym: "Docetaxel" RELATED [KEGG COMPOUND:]
synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol" RELATED [ChEBI:]
synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel" RELATED [ChEBI:]
synonym: "C43H53NO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52557
relationship: has_parent_hydride CHEBI:36064

[Term]
id: CHEBI:36765
name: gibberellane
is_a: CHEBI:35190

[Term]
id: CHEBI:36766
name: ent-gibberellane
is_a: CHEBI:35190

[Term]
id: CHEBI:36768
name: casbane
is_a: CHEBI:35190

[Term]
id: CHEBI:17695
name: casbene
alt_id: CHEBI:13949
alt_id: CHEBI:23049
alt_id: CHEBI:3444
def: "A diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as a gem-dimethyl groups at the 15-position." []
synonym: "(2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Casbene" EXACT [KEGG COMPOUND:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC\\C(C)=C\\C2C(CC\\C(C)=C\\CC1)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJMVJDFTNPZVMB-QOCMWZQCSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36768
is_a: CHEBI:35190

[Term]
id: CHEBI:37526
name: tigliane
def: "A diterpene that has formula C20H34." []
synonym: "Tiglian" RELATED [ChEBI:]
synonym: "(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "tigliane" EXACT [ChEBI:]
synonym: "C20H34" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)C[C@@]1([H])[C@@]1([H])[C@H](C)C[C@]3([H])[C@]([H])([C@]1([H])C[C@@H](C)C2)C3(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGVXVPQJMYMMIH-HKDZDBKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190
is_a: CHEBI:35662

[Term]
id: CHEBI:8116
name: phorbol
def: "A diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions." []
synonym: "Phorbol" EXACT [KEGG COMPOUND:]
synonym: "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one" RELATED [ChEBI:]
synonym: "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on" RELATED [ChemIDplus:]
synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGVLYPPODPLXMB-UBTYZVCOSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37526
is_a: CHEBI:23849

[Term]
id: CHEBI:48937
name: phytane
def: "A diterpene that has formula C20H42." []
synonym: "2,6,10,14-tetramethylhexadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytan" RELATED [NIST Chemistry WebBook:]
synonym: "C20H42" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGYKPYDKXLHNTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:48936
name: 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one
def: "A diterpenoid that has formula C20H40O4." []
synonym: "1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40O4" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVWYIWRSDKQRFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:48937

[Term]
id: CHEBI:48925
name: Phytophthora mating hormone alpha1
def: "A 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one that has formula C20H40O4." []
synonym: "(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVWYIWRSDKQRFM-SOAMZJECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48936

[Term]
id: CHEBI:50060
name: ent-cassa-12,15-diene
def: "A diterpene that has formula C20H32." []
synonym: "5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene" RELATED [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQPDOKGAOXSRJD-SVEODPQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:50062
name: pimaradiene
synonym: "C20H32" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:50063
name: ent-pimara-8(14),15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "5beta,9beta,10alpha,13alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-JYBIWHBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062

[Term]
id: CHEBI:50064
name: ent-pimara-9(11),15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "5beta,10alpha,13alpha-pimara-9(11),15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIRMOOCHGJGPKG-RKOGWWSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062

[Term]
id: CHEBI:50061
name: ent-sandaracopimara-8(14),15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "ent-sandaracopimaradiene" RELATED [ChEBI:]
synonym: "5beta,9beta,10alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-LFGUQSLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062

[Term]
id: CHEBI:8210
name: pimara-8(14),15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "Pimaradiene" RELATED [KEGG COMPOUND:]
synonym: "8(14),15-sandaracopimaradiene" RELATED [NIST Chemistry WebBook:]
synonym: "pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "sandaracopimara-8(14),15-diene" RELATED [NIST Chemistry WebBook:]
synonym: "[4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "sandaracopimaradiene" RELATED [NIST Chemistry WebBook:]
synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-RAUXBKROSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062

[Term]
id: CHEBI:50067
name: 9beta-pimara-7,15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "9beta-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCOVNILQQQZROK-PIKOESSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50062

[Term]
id: CHEBI:50068
name: stemod-13(17)-ene
def: "A diterpene that has formula C20H32." []
synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" RELATED [IUPAC:]
synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CCC(=C)[C@@H](C2)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNNRCBBKCVNPSC-VDWQKOAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:50069
name: stemar-13-ene
def: "A diterpene that has formula C20H32." []
synonym: "(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCRAOCBPZAIHJQ-QBYKVAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:50302
name: terpentetriene
def: "A diterpene that has formula C20H32." []
synonym: "(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTIVNEHSCKVQIB-IYWMVGAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:52280
name: isopimara-7,15-diene
def: "A diterpene that has formula C20H32." []
synonym: "(13S)-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCOVNILQQQZROK-QGZVKYPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:52485
name: isopimara-7,15-dienal
def: "A carbotricyclic compound that has formula C20H30O." []
synonym: "(1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde" RELATED [ChEBI:]
synonym: "(13S)-pimara-7,15-dien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopimarinal" RELATED [ChEBI:]
synonym: "isopimaral" RELATED [ChEBI:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLLZQKHFTCHPED-VYJAJWGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:52280

[Term]
id: CHEBI:52484
name: isopimara-7,15-dienol
def: "A carbotricyclic compound that has formula C20H32O." []
synonym: "18-Hydroxy-isopimaradien" RELATED [ChEBI:]
synonym: "7,15-Isopimaradien-18-ol" RELATED [ChEBI:]
synonym: "(13S)-pimara-7,15-dien-18-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol" RELATED [IUPAC:]
synonym: "isopimarinol" RELATED [ChEBI:]
synonym: "Isopimara-7,15-dien-19-ol" RELATED [ChEBI:]
synonym: "C20H32O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUEINKIQNGZKPL-VYJAJWGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:52280

[Term]
id: CHEBI:52461
name: elisabethatriene
def: "A diterpene that has formula C20H32." []
synonym: "(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTMNMDQQDKQKIE-INDMIFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:52463
name: fusicocca-2,10(14)-diene
def: "A diterpene that has formula C20H32." []
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZSFDLBSQBBRAM-GZRFBZBPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:59687
name: halimane
synonym: "CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQXJJLJZFOECNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190
is_a: CHEBI:35662

[Term]
id: CHEBI:59686
name: halimane diterpenoid
def: "A diterpenoid compound having a halimane skeleton." []
synonym: "halimane diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:59687

[Term]
id: CHEBI:59694
name: (4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene
def: "A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685)." []
synonym: "edaxadiene" RELATED [ChEBI:]
synonym: "(4aS,5R,9R,11S)-8-ethenyl-1,1,5,8,11-pentamethyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVOPFKOBFNNZTP-HQCSLPMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59686

[Term]
id: CHEBI:60689
name: cembrane
def: "A 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12." []
synonym: "1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHORCXXUZJAMPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:60687
name: cembrane diterpenoid
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:60689

[Term]
id: CHEBI:525464
name: cembra-2,7,11-triene-4,6-diol
alt_id: CHEBI:959
def: "A cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity." []
synonym: "(1S,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-(propan-2-yl)cyclotetradeca-4,8,13-triene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol" RELATED [ChEMBL:]
synonym: "2,7,11-Cembratrien-4,6-diol" RELATED [KEGG COMPOUND:]
synonym: "C20H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\[C@H](O)C[C@](C)(O)\\C=C\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIVKDDXPCFBMOV-PTDQARIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60687

[Term]
id: CHEBI:35192
name: sesterterpene
def: "A C25 terpene." []
synonym: "sesterterpenes" RELATED [IUPAC:]
synonym: "Sesterterpen" RELATED [ChEBI:]
synonym: "sesterterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "sesterterpeno" RELATED [IUPAC:]
synonym: "sesterterpenos" RELATED [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:36552
name: ophiobolane
def: "A sesterterpene that has formula C25H46." []
synonym: "ophiobolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H46" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDDRLCGKYATUCE-UTBISNFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35192
is_a: CHEBI:35662

[Term]
id: CHEBI:59367
name: scalarane
def: "A hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids." []
synonym: "4,4,8,17,17a-pentamethyl-17a-homoandrostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H44" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44/c1-17-9-10-20-23(5,18(17)2)15-12-21-24(6)14-8-13-22(3,4)19(24)11-16-25(20,21)7/h17-21H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,23-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVFFAMRIFGYUEO-NWZCTALXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35192

[Term]
id: CHEBI:35191
name: triterpene
def: "A C30 terpene." []
synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "triterpenes" RELATED [IUPAC:]
synonym: "triterpeno" RELATED [IUPAC:]
synonym: "triterpenos" RELATED [IUPAC:]
synonym: "Triterpen" RELATED [ChEBI:]
is_a: CHEBI:35186

[Term]
id: CHEBI:36488
name: dammarane
def: "A triterpene that has formula C30H54." []
synonym: "dammarane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H54" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OORMXZNMRWBSTK-LGFJJATJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:62447
name: dammara-20,24-diene
def: "A triterpene that is dammarane containing one double bond between the 20 and 21 positions, and another between the 24 and 25 positions." []
synonym: "dammara-18(28),21-diene" RELATED [ChEBI:]
synonym: "dammara-20,24-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEXOMBPXHYAKHY-YCJSVCQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35191
relationship: has_parent_hydride CHEBI:36488
is_a: CHEBI:35341

[Term]
id: CHEBI:36473
name: gammacerane
def: "A triterpene that has formula C30H52." []
synonym: "gammacerane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDUDLLAGYKHBNK-QPYQYMOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:9493
name: tetrahymanol
def: "A pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure." []
synonym: "gammaceran-3beta-ol" RELATED [IUPAC:]
synonym: "tetrahymanol" EXACT [UniProt:]
synonym: "Tetrahymanol" EXACT [KEGG COMPOUND:]
synonym: "gammaceran-21alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFNSRKHIVITRJP-VJBYBJRLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36473
is_a: CHEBI:25872

[Term]
id: CHEBI:36482
name: hopane
def: "A triterpene that has formula C30H52." []
synonym: "hopane" EXACT IUPAC_NAME [IUPAC:]
synonym: "A'-neogammacerane" RELATED [ChemIDplus:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRLNBWWGLOPJIC-PYQRSULMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:36484
name: hopan-22-ol
alt_id: CHEBI:4649
alt_id: CHEBI:14411
def: "A hopanoid that has formula C30H52O." []
synonym: "Hopan-22-ol" EXACT [KEGG COMPOUND:]
synonym: "22-Hopanol" RELATED [KEGG COMPOUND:]
synonym: "Diplopterol" RELATED [KEGG COMPOUND:]
synonym: "29,29-dimethyl-21,30-dinorgammaceran-29-ol" RELATED [IUPAC:]
synonym: "A'-neogammaceran-22-ol" RELATED [ChemIDplus:]
synonym: "hopan-22-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "22-hydroxyhopane" RELATED [ChemIDplus:]
synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNJBOAVCVAVRGR-UDCAXGDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51963
relationship: has_parent_hydride CHEBI:36482

[Term]
id: CHEBI:4648
name: hop-22(29)-ene
def: "A triterpene consisting of hopane having a C=C double bond at the 22(29)-position." []
synonym: "Hop-22(29)-ene" EXACT [KEGG COMPOUND:]
synonym: "A'-neogammacer-22(29)-ene" RELATED [ChemIDplus:]
synonym: "hop-22(29)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "22(29)-Hopene" RELATED [KEGG COMPOUND:]
synonym: "Diploptene" RELATED [KEGG COMPOUND:]
synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHXYJYBYNZMZKX-PYQRSULMSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36482
is_a: CHEBI:35191

[Term]
id: CHEBI:20265
name: lanostane
def: "A triterpene that has formula C30H54." []
synonym: "4,4,14-trimethylcholestane" RELATED [ChemIDplus:]
synonym: "[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "(5alpha)-4,4,14-trimethylcholestane" RELATED [NIST Chemistry WebBook:]
synonym: "lanostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H54" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQIOPEXWVBIZAV-ZKYCIREVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:37778
name: cycloartane
def: "A triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions." []
synonym: "9,19-Cyclolanostane" RELATED [ChemIDplus:]
synonym: "9beta,19-cyclolanostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cycloorthane" RELATED [ChemIDplus:]
synonym: "4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane" RELATED [JCBN:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSLYZLYLUUIFGZ-JRUDBKCSSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:20265
is_a: CHEBI:35191

[Term]
id: CHEBI:37777
name: cimigenol
def: "A triterpenoid that has formula C30H48O5." []
synonym: "(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNBHUROFMYCHGI-IEUUZZHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36615
relationship: has_parent_hydride CHEBI:37778

[Term]
id: CHEBI:37781
name: cimicifoetiside
synonym: "cimicifoetiside" EXACT [ChEBI:]
synonym: "cimicifoetisides" RELATED [ChEBI:]
is_a: CHEBI:37782

[Term]
id: CHEBI:37779
name: cimicifoetiside A
def: "A cimicifoetiside that has formula C37H58O10." []
synonym: "cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:]
synonym: "(23R,24S)-15alpha,25-dihydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H58O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGLQSEIGKREACI-VYWUFNEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37781

[Term]
id: CHEBI:37780
name: cimicifoetiside B
def: "A cimicifoetiside that has formula C39H60O11." []
synonym: "(23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" RELATED [ChEBI:]
synonym: "(23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:]
synonym: "C39H60O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEEGQLBLXWGMCY-HNGFUVDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37781

[Term]
id: CHEBI:52551
name: stichloroside C1
def: "A pentacyclic triterpenoid that has formula C68H110O32." []
synonym: "(23S)-3beta-{[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranosyl]oxy}-18-oxo-18,20-epoxy-9beta-lanost-7-en-23-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H110O32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHVCWYKNFLTBKL-KEHXOTTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:24400
relationship: has_parent_hydride CHEBI:20265

[Term]
id: CHEBI:3941
name: cucurbitacin B
def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated." []
synonym: "(2S,4R,23E)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 25-acetate" RELATED [ChemIDplus:]
synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanosta-5,23-dien-25-yl acetate" RELATED [ChEBI:]
synonym: "1,2-dihydro-alpha-elaterin" RELATED [ChemIDplus:]
synonym: "C32H46O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXQKXEUSCPEQRD-DKRGWESNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16219
relationship: has_parent_hydride CHEBI:20265

[Term]
id: CHEBI:62217
name: 23,24-dihydrocucurbitacin B
def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated." []
synonym: "(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanost-5-en-25-yl acetate" RELATED [ChEBI:]
synonym: "2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanost-5-ene-3,11,22-trione, 25-acetate" RELATED [ChEBI:]
synonym: "25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione" RELATED [ChEBI:]
synonym: "dihydrocucurbitacin B" RELATED [ChEBI:]
synonym: "C32H48O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZJJDOYZVRUEDY-NRNCYQGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17320

[Term]
id: CHEBI:3943
name: cucurbitacin D
def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23." []
synonym: "Elatericin A" RELATED [ChemIDplus:]
synonym: "Elatericine A" RELATED [ChemIDplus:]
synonym: "(2S,4R,23E)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholesta-5,23-diene-1,11,22-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(23E)-2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbita-5,23-diene-3,11,22-trione" RELATED [ChEBI:]
synonym: "(23E)-2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione" RELATED [ChEBI:]
synonym: "C30H44O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRPHMISUTWFFKJ-QJNWWGCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16219
relationship: has_parent_hydride CHEBI:20265

[Term]
id: CHEBI:36485
name: lupane
def: "A triterpene that has formula C30H52." []
synonym: "lupane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKMDIWKRKQFYPH-VIUFNMEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:36481
name: oleanane
def: "A triterpene that has formula C30H52." []
synonym: "oleanane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCNKUCWWHVTTBY-KQCVGMHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:30853
name: glycyrrhetinic acid
alt_id: CHEBI:24417
alt_id: CHEBI:5507
def: "A pentacyclic triterpenoid that has formula C30H46O4." []
synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "18beta-glycyrrhetic acid" RELATED [ChemIDplus:]
synonym: "Glycyrrhetinic acid" EXACT [KEGG COMPOUND:]
synonym: "Enoxolone" RELATED [KEGG COMPOUND:]
synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-YKLVYJNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: is_conjugate_acid_of CHEBI:17573
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:16317
name: 3alpha-hydroxyglycyrrhetinic acid
alt_id: CHEBI:1714
alt_id: CHEBI:11906
alt_id: CHEBI:19958
def: "A pentacyclic triterpenoid that has formula C30H46O4." []
synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3betaH-glycyrrhetinate" RELATED [ChEBI:]
synonym: "3betaH-glycyrrhetinic acid" RELATED [ChEBI:]
synonym: "3alpha-Hydroxyglycyrrhetinate" RELATED [KEGG COMPOUND:]
synonym: "3alpha-hydroxyglycyrrhetinic acid" EXACT [UniProt:]
synonym: "3-alpha-hydroxyglycyrrhetinate" RELATED [ChEBI:]
synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-GBWCSKBLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57729
is_a: CHEBI:25872

[Term]
id: CHEBI:16404
name: 3-oxoglycyrrhetinic acid
alt_id: CHEBI:1638
alt_id: CHEBI:11874
alt_id: CHEBI:20170
def: "A pentacyclic triterpenoid that has formula C30H44O4." []
synonym: "3,11-dioxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxoglycyrrhetinate" RELATED [KEGG COMPOUND:]
synonym: "3-oxoglycyrrhetinic acid" EXACT [UniProt:]
synonym: "C30H44O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57760
is_a: CHEBI:25872

[Term]
id: CHEBI:37659
name: oleanolic acid
synonym: "Astrantiagenin C" RELATED [ChemIDplus:]
synonym: "Giganteumgenin C" RELATED [ChemIDplus:]
synonym: "Oleanic acid" RELATED [ChemIDplus:]
synonym: "Caryophyllin" RELATED [ChemIDplus:]
synonym: "3beta-hydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Virgaureagenin B" RELATED [ChemIDplus:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:25872

[Term]
id: CHEBI:37658
name: oleanolic acid 3-O-beta-D-glucosiduronic acid
alt_id: CHEBI:25662
alt_id: CHEBI:7740
def: "A beta-D-glucosiduronic acid that has formula C36H56O9." []
synonym: "3-O-(beta-D-Glucopyranuronosyl)oleanolic acid" RELATED [ChemIDplus:]
synonym: "Momordin Ib" RELATED [ChemIDplus:]
synonym: "Polysciasaponin P7" RELATED [ChemIDplus:]
synonym: "Silphioside F" RELATED [ChemIDplus:]
synonym: "28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleanolic acid 3-O-glucuronide" RELATED [ChEBI:]
synonym: "Glycoside St-E" RELATED [ChemIDplus:]
synonym: "Calenduloside E" RELATED [ChemIDplus:]
synonym: "Oleanoic acid 3-O-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C36H56O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUCHKMAZAWJNBJ-RCYXVVTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:39212
name: spinosic acid A
def: "A pentacyclic triterpenoid that has formula C30H48O4." []
synonym: "3beta,19beta-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Spinossaeure" RELATED [ChEBI:]
synonym: "C30H48O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFALHTDSQSJCFC-HFYZCPLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872

[Term]
id: CHEBI:5580
name: gypsogenin
def: "A pentacyclic triterpenoid that has formula C30H46O4." []
synonym: "Astrantiagenin D" RELATED [ChemIDplus:]
synonym: "Gypsophilasapogenin" RELATED [ChemIDplus:]
synonym: "3beta-hydroxy-23-oxoolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Saponin-gypsophila" RELATED [ChemIDplus:]
synonym: "Gypsogenin" EXACT [KEGG COMPOUND:]
synonym: "Gypsophilasaponin" RELATED [ChemIDplus:]
synonym: "Githagenin" RELATED [ChemIDplus:]
synonym: "Albsapogenin" RELATED [ChemIDplus:]
synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMHCWDVPABYZMC-MYPRUECHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872

[Term]
id: CHEBI:46707
name: gypsogenin 3-O-rhamnosylglucosiduronic acid
alt_id: CHEBI:5581
alt_id: CHEBI:24465
def: "A rhamnosylglucoside that has formula C42H64O14." []
synonym: "gypsogenin 3-O-rhamnosylglucuronoside" RELATED [ChEBI:]
synonym: "28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gypsogenin 3-O-rhamnosylglucuronide" RELATED [KEGG COMPOUND:]
synonym: "C42H64O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLFGQBKWRYLUAQ-KHXUXTKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24302
is_a: CHEBI:26548

[Term]
id: CHEBI:30815
name: moronic acid
def: "A pentacyclic triterpenoid that has formula C30H46O3." []
synonym: "(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid" RELATED [IUPAC:]
synonym: "3-oxoolean-18-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H46O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMYJVVZWBKIXQQ-QALSDZMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:27408
name: avenacin A-1
alt_id: CHEBI:2935
alt_id: CHEBI:22677
def: "A sapogenin glycoside that has formula C55H83NO21." []
synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Avenacin A-1" EXACT [KEGG COMPOUND:]
synonym: "C55H83NO21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYXUBXTYGFJFEH-PFTGTSLFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:26605

[Term]
id: CHEBI:50481
name: bayogenin
def: "A pentacyclic triterpenoid that has formula C30H48O5." []
synonym: "2beta,3beta,23-trihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2beta,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid" RELATED [ChemIDplus:]
synonym: "2beta,23-dihydroxyoleanolic acid" RELATED [ChEBI:]
synonym: "C30H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWNHLTKFBKYDOJ-JEERONPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:2999
name: bayogenin 3-O-cellobioside
def: "A cellobioside that has formula C42H68O15." []
synonym: "Bayogenin 3-O-cellobioside" EXACT [KEGG COMPOUND:]
synonym: "3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H68O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQPGGSOQFNPVJI-XXRVHFCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50485

[Term]
id: CHEBI:9209
name: soyasapogenol B
def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions." []
synonym: "soyasapogenol B" EXACT [UniProt:]
synonym: "soyasapogenol-B" RELATED [ChEBI:]
synonym: "24-hydroxysophoradiol" RELATED [MetaCyc:]
synonym: "(3beta,22beta)-olean-12-ene-3,22,24-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H50O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOQAQNKGFOLRGT-UXXABWCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:62439
name: soyasapogenol B 3-O-beta-glucuronide
def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol B." []
synonym: "soyasapogenol B-3-O-beta-glucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol B monoglucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol B-3-O-glucuronide" RELATED [ChEBI:]
synonym: "C36H58O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NARQRJFIZNOSJV-JIHAXZPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60583
is_a: CHEBI:15341
relationship: is_conjugate_acid_of CHEBI:62441

[Term]
id: CHEBI:62867
name: soyasaponin III
def: "A saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." []
synonym: "(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid" RELATED [ChemIDplus:]
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H68O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKIHRVKXRCAJFQ-AHBDIROXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60583
is_a: CHEBI:25872
relationship: is_conjugate_acid_of CHEBI:62911

[Term]
id: CHEBI:9211
name: soyasaponin I
def: "A saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." []
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" RELATED [IUPAC:]
synonym: "soyasaponin 1" RELATED [ChEBI:]
synonym: "soyasaponin Bb" RELATED [ChEBI:]
synonym: "C48H78O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
is_a: CHEBI:60583
relationship: is_conjugate_acid_of CHEBI:62916

[Term]
id: CHEBI:62440
name: soyasapogenol A
def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions." []
synonym: "soyasapogenol A" EXACT [UniProt:]
synonym: "3beta,21beta,22beta,24-tetrahydroxyolean-12-ene" RELATED [ChEBI:]
synonym: "(3beta,4beta,21beta,22beta)-olean-12-ene-3,21,22,23-tetrol" RELATED [ChemIDplus:]
synonym: "(3beta,21beta,22beta)-olean-12-ene-3,21,22,24-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "soyasapogenol-A" RELATED [ChEBI:]
synonym: "C30H50O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDDWAYFUFNQLRZ-KJVHGCRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:62442
name: soyasapogenol A 3-O-beta-glucuronide
def: "A saponin that is the 3-O-beta-glucuronide of soyasapogenol A." []
synonym: "soyasapogenol A-3-O-glucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol A monoglucuronide" RELATED [ChEBI:]
synonym: "soyasapogenol A-3-O-beta-glucuronide" RELATED [ChEBI:]
synonym: "(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H58O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZJIMKNMPZTDKL-KYCUXGCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341
is_a: CHEBI:60583
relationship: is_conjugate_acid_of CHEBI:62443

[Term]
id: CHEBI:36483
name: protostane
def: "A triterpene that has formula C30H54." []
synonym: "protostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H54" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OORMXZNMRWBSTK-XJIBWFFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:35711
name: ursane
def: "A triterpene that has formula C30H52." []
synonym: "ursane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOTXFYSZXCPMPG-BMYLZFHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:9908
name: ursolic acid
synonym: "prunol" RELATED [ChemIDplus:]
synonym: "Ursolic acid" EXACT [KEGG COMPOUND:]
synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [ChemIDplus:]
synonym: "malol" RELATED [ChemIDplus:]
synonym: "urson" RELATED [ChemIDplus:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCGUUGGRBIKTOS-GPOJBZKASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35711
is_a: CHEBI:25872

[Term]
id: CHEBI:15440
name: squalene
alt_id: CHEBI:10795
alt_id: CHEBI:9245
alt_id: CHEBI:26746
alt_id: CHEBI:15104
alt_id: CHEBI:10843
def: "A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration." []
synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST Chemistry WebBook:]
synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Squalene" EXACT [KEGG COMPOUND:]
synonym: "Spinacene" RELATED [KEGG COMPOUND:]
synonym: "Supraene" RELATED [KEGG COMPOUND:]
synonym: "C30H50" RELATED FORMULA [ChEBI:]
synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYGNTYWPHWGJRM-AAJYLUCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35191

[Term]
id: CHEBI:15441
name: (S)-2,3-epoxysqualene
alt_id: CHEBI:372
alt_id: CHEBI:11026
alt_id: CHEBI:18728
alt_id: CHEBI:11072
def: "A squalene triterpenoid that has formula C30H50O." []
synonym: "(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-Epoxysqualene" EXACT [KEGG COMPOUND:]
synonym: "(S)-Squalene-2,3-epoxide" RELATED [KEGG COMPOUND:]
synonym: "Squalene 2,3-epoxide" RELATED [KEGG COMPOUND:]
synonym: "Squalene 2,3-oxide" RELATED [KEGG COMPOUND:]
synonym: "(S)-2,3-epoxysqualene" EXACT [ChEBI:]
synonym: "(S)-squalene-2,3-epoxide" RELATED [ChEBI:]
synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC[C@@H]1OC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYIMSPSDBYKPPY-RSKUXYSASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:15440
is_a: CHEBI:32955
is_a: CHEBI:26747

[Term]
id: CHEBI:2366
name: absinthin
def: "A triterpene that has formula C30H40O6." []
synonym: "Absinthin" EXACT [KEGG COMPOUND:]
synonym: "Absynthin" RELATED [ChemIDplus:]
synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-absinthin" RELATED [ChEBI:]
synonym: "C30H40O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZHWYURJZAPXAN-ILOFNVQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35191

[Term]
id: CHEBI:35193
name: tetraterpene
def: "A C40 terpene." []
synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraterpenes" RELATED [IUPAC:]
synonym: "tetraterpeno" RELATED [IUPAC:]
synonym: "tetraterpenos" RELATED [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:23042
name: carotene
def: "Hydrocarbon carotenoids." []
synonym: "carotene" EXACT [ChEBI:]
synonym: "carotenes" RELATED [ChEBI:]
synonym: "carotenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35193

[Term]
id: CHEBI:35162
name: acyclic carotene
synonym: "acyclic carotene" EXACT [ChEBI:]
synonym: "acyclic carotenes" RELATED [ChEBI:]
is_a: CHEBI:23042

[Term]
id: CHEBI:15948
name: lycopene
alt_id: CHEBI:14541
alt_id: CHEBI:26367
alt_id: CHEBI:43789
alt_id: CHEBI:6596
def: "An acyclic carotene that has formula C40H56." []
synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-lycopene" RELATED [ChemIDplus:]
synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI:]
synonym: "lycopene" EXACT [UniProt:]
synonym: "LYCOPENE" EXACT [PDBeChem:]
synonym: "Lycopene" EXACT [KEGG COMPOUND:]
synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:6602
name: lycoxanthin
def: "A carotenol that has formula C40H56O." []
synonym: "psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lycoxanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFTRFNLCKUZSNG-SFEKFZNLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:15948
is_a: CHEBI:23045

[Term]
id: CHEBI:35336
name: lycophyll
def: "A carotenol that has formula C40H56O2." []
synonym: "psi,psi-carotene-1,1'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEVVKJMRZMXFBT-CCHFXWJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:15948

[Term]
id: CHEBI:16833
name: neurosporene
alt_id: CHEBI:7541
alt_id: CHEBI:14643
alt_id: CHEBI:25511
def: "An acyclic carotene that has formula C40H58." []
synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene" RELATED [ChEBI:]
synonym: "7,8-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neurosporene" EXACT [KEGG COMPOUND:]
synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATCICVFRSJQYDV-XILUKMICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:26119
name: phytoene
def: "An acyclic carotene that has formula C40H64." []
synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H64" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:27787
name: 15-cis-phytoene
alt_id: CHEBI:10486
alt_id: CHEBI:23312
def: "A phytoene that has formula C40H64." []
synonym: "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:]
synonym: "15-cis-phytoene" EXACT [UniProt:]
synonym: "cis-phytoene" RELATED [LIPID MAPS:]
synonym: "15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-BHLJUDRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26119

[Term]
id: CHEBI:8191
name: all-trans-phytoene
def: "A phytoene that has formula C40H64." []
synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:]
synonym: "all-trans-phytoene" EXACT [UniProt:]
synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytoene" RELATED [KEGG COMPOUND:]
synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26119

[Term]
id: CHEBI:27362
name: zeta-carotene
def: "An acyclic carotene that has formula C40H60." []
synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H60" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:28068
name: all-trans-zeta-carotene
alt_id: CHEBI:10737
def: "A zeta-carotene that has formula C40H60." []
synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:]
synonym: "7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "zeta-Carotene" RELATED [KEGG COMPOUND:]
synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-WTXAYMOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27362

[Term]
id: CHEBI:48710
name: 15-cis-zeta-carotene
def: "A zeta-carotene that has formula C40H60." []
synonym: "(6E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:]
synonym: "15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H60" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-KKNUEAKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27362

[Term]
id: CHEBI:48716
name: 9,9'-di-cis-zeta-carotene
def: "A zeta-carotene that has formula C40H60." []
synonym: "9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:]
synonym: "9,9'-di-cis-zeta-carotene" EXACT [ChEBI:]
synonym: "(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "9,9'-di-cis-zeta-carotene" EXACT [UniProt:]
synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-ZURBLSRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27362

[Term]
id: CHEBI:48717
name: 9,9',15-tri-cis-zeta-carotene
def: "A zeta-carotene that has formula C40H60." []
synonym: "9-cis,9'-cis,15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,10Z,12E,14E,16Z,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:]
synonym: "9,15,9'-tri-cis-zeta-carotene" RELATED [ChEBI:]
synonym: "9,15,9'-tricis-zeta-carotene" RELATED [ChEBI:]
synonym: "C40H60" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-LMARSQGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27362

[Term]
id: CHEBI:26120
name: phytofluene
def: "An acyclic carotene that has formula C40H62." []
synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H62" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:35165
name: 15-cis-phytofluene
def: "A phytofluene that has formula C40H62." []
synonym: "phytofluene" RELATED [IUPAC:]
synonym: "(12E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:]
synonym: "15-cis-7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H62" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-DGFSHVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26120

[Term]
id: CHEBI:28129
name: all-trans-phytofluene
alt_id: CHEBI:8192
def: "A phytofluene that has formula C40H62." []
synonym: "7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,7',8,8',11,12-hexahydro-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:]
synonym: "Phytofluene" RELATED [KEGG COMPOUND:]
synonym: "C40H62" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-OUOOUFEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26120

[Term]
id: CHEBI:61990
name: 15,9'-di-cis-phytofluene
def: "A phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions." []
synonym: "(15Z,9'Z)-di-cis-phytofluene" RELATED [ChEBI:]
synonym: "15,9'-di-cis-phytofluene" EXACT [UniProt:]
synonym: "(9cis,15cis)-7,7',8,8',11',12'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,10Z,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:]
synonym: "C40H62" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-IQEMYQFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26120

[Term]
id: CHEBI:62449
name: 4,4'-diapolycopene
def: "An acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule." []
synonym: "diapolycopene" RELATED [ChEBI:]
synonym: "(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene" RELATED [ChEBI:]
synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-4,4'-diapolycopene" RELATED [UniProt:]
synonym: "4,4'-diapo-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H40" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGWBSMBLLOMJGT-DADBORHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:62463
name: 7,9,9'-tri-cis-neurosporene
def: "An acyclic carotene having the structure 7',8'-dihydro-psi,psi-carotene with cis-double bonds at C-7, C-9 and C-9'." []
synonym: "tri-cis-neurosporene" RELATED [ChEBI:]
synonym: "7,9,9'-tricis-neurosporene" RELATED [ChEBI:]
synonym: "proneurosporene" RELATED [ChEBI:]
synonym: "7,9,9'-tri-cis-neurosporene" EXACT [UniProt:]
synonym: "(9Z,7'Z,9'Z)-7,8-dihydro-psi,psi-carotene" RELATED [ChEBI:]
synonym: "7-cis,9-cis,9'-cis-7',8'-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H58" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C/C=C(\\C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATCICVFRSJQYDV-IFJQPPEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:62466
name: 7,7',9,9'-tetra-cis-lycopene
def: "An acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9'." []
synonym: "prolycopene" RELATED [ChEBI:]
synonym: "(7Z,9Z,7'Z,9'Z)-xi,xi-carotene" RELATED [ChEBI:]
synonym: "tetra-cis-lycopene" RELATED [ChEBI:]
synonym: "7,7',9,9'-tetra-cis-lycopene" EXACT [UniProt:]
synonym: "7,9,7',9'-tetracis-lycopene" RELATED [ChEBI:]
synonym: "7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAIJSZIZWZSQBC-BYUNHUQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:62474
name: all-trans-3,4-didehydrolycopene
def: "An acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond." []
synonym: "all-trans-3,4-didehydrolycopene" EXACT [UniProt:]
synonym: "(3E)-3,4-didehydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dehydrolycopene" RELATED [ChEBI:]
synonym: "(all-E)-3,4-didehydrolycopene" RELATED [ChEBI:]
synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene" RELATED [IUPAC:]
synonym: "C40H54" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCMSUPSDVXKDFY-FQMRBFJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:35163
name: cyclic carotene
synonym: "cyclic carotene" EXACT [ChEBI:]
synonym: "cyclic carotenes" RELATED [ChEBI:]
is_a: CHEBI:23042

[Term]
id: CHEBI:28425
name: alpha-carotene
alt_id: CHEBI:22447
alt_id: CHEBI:10215
def: "A cyclic carotene that has formula C40H56." []
synonym: "beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-carotene" EXACT [UniProt:]
synonym: "all-trans-alpha-carotene" RELATED [ChemIDplus:]
synonym: "alpha-Carotene" EXACT [KEGG COMPOUND:]
synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:35147
name: (6'R)-beta,epsilon-carotene
def: "An alpha-carotene that has formula C40H56." []
synonym: "(6'R)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-carotene (natural)" RELATED [ChemIDplus:]
synonym: "(+)-alpha-carotene" RELATED [ChemIDplus:]
synonym: "C40H56" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-NTXLUARGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28425

[Term]
id: CHEBI:10223
name: alpha-cryptoxanthin
def: "A carotenol that has formula C40H56O." []
synonym: "alpha-Cryptoxanthin" EXACT [KEGG COMPOUND:]
synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cryptoxanthin" EXACT [UniProt:]
synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBZANZVJRKXVBH-NHWXEJKLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35147
is_a: CHEBI:23045

[Term]
id: CHEBI:28838
name: lutein
alt_id: CHEBI:6576
alt_id: CHEBI:27324
alt_id: CHEBI:43817
def: "A carotenol that has formula C40H56O2." []
synonym: "Bo-Xan" RELATED [ChemIDplus:]
synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthophyll" RELATED [KEGG COMPOUND:]
synonym: "Lutein" EXACT [KEGG COMPOUND:]
synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:]
synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBPHJBAIARWVSC-RGZFRNHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:35147

[Term]
id: CHEBI:27448
name: lutein 5,6-epoxide
alt_id: CHEBI:25085
alt_id: CHEBI:6577
def: "An epoxycarotenol that has formula C40H56O3." []
synonym: "(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lutein 5,6-epoxide" EXACT [KEGG COMPOUND:]
synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35307

[Term]
id: CHEBI:35148
name: (6'S)-beta,epsilon-carotene
def: "An alpha-carotene that has formula C40H56." []
synonym: "(6'S)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-QTRZAOAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28425

[Term]
id: CHEBI:17579
name: beta-carotene
alt_id: CHEBI:22834
alt_id: CHEBI:40987
alt_id: CHEBI:10355
alt_id: CHEBI:12392
def: "A cyclic carotene that has formula C40H56." []
synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-beta-carotene" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Karotin" RELATED [ChEBI:]
synonym: "beta-carotene" EXACT [UniProt:]
synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI:]
synonym: "BETA-CAROTENE" EXACT [PDBeChem:]
synonym: "beta-Carotene" EXACT [KEGG COMPOUND:]
synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OENHQHLEOONYIE-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:27547
name: zeaxanthin
alt_id: CHEBI:10108
alt_id: CHEBI:27361
def: "A carotenol that has formula C40H56O2." []
synonym: "zeaxanthin" EXACT [UniProt:]
synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,3'R)-dihydroxy-beta,beta-carotene" RELATED [ChEBI:]
synonym: "beta,beta-carotene-3,3'-diol" RELATED [ChEBI:]
synonym: "all-trans-beta-carotene-3,3'-diol" RELATED [ChEBI:]
synonym: "anchovyxanthin" RELATED [ChEBI:]
synonym: "Zeaxanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:63067
name: zeaxanthin bis(beta-D-glucoside)
def: "A beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself)." []
synonym: "zeaxanthin-beta-D-diglucoside" RELATED [MetaCyc:]
synonym: "(all-E,3R,3'R)-zeaxanthin di-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "zeaxanthin bis(beta-D-glucoside)" EXACT [UniProt:]
synonym: "(3R,3'R)-3-(beta-D-glucopyranosyloxy)-beta,beta-caroten-3'-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "zeaxanthin diglucoside" RELATED [MetaCyc:]
synonym: "C52H76O12" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHNSFMNURMJEQV-OIBMWOCGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:23044

[Term]
id: CHEBI:4746
name: echinenone
def: "beta-Carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates." []
synonym: "4-oxo-beta-carotene" RELATED [ChEBI:]
synonym: "aphanin" RELATED [ChEBI:]
synonym: "echinenone" EXACT [UniProt:]
synonym: "4-keto-beta-carotene" RELATED [ChEBI:]
synonym: "beta,beta-caroten-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Echinenone" EXACT [KEGG COMPOUND:]
synonym: "myoxanthin" RELATED [ChEBI:]
synonym: "C40H54O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXNWZXMBUKUYMD-QQGJMDNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:3362
name: canthaxanthin
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:35327
name: astacin
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RASZIXQTZOARSV-QISQUURKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:40968
name: astaxanthin
alt_id: CHEBI:40963
alt_id: CHEBI:2895
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:10362
name: beta-cryptoxanthin
def: "A carotenol that has formula C40H56O." []
synonym: "beta-cryptoxanthin" EXACT [UniProt:]
synonym: "beta-Cryptoxanthin" EXACT [KEGG COMPOUND:]
synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cryptoxanthin" RELATED [ChemIDplus:]
synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMASLKHVQRHNES-FKKUPVFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579

[Term]
id: CHEBI:27740
name: gamma-carotene
alt_id: CHEBI:10560
alt_id: CHEBI:24189
def: "A cyclic carotene that has formula C40H56." []
synonym: "beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Carotene" EXACT [KEGG COMPOUND:]
synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRQKOYFGHJYEFS-BXOLYSJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:8907
name: rubixanthin
def: "A carotenol that has formula C40H56O." []
synonym: "Rubixanthin" EXACT [KEGG COMPOUND:]
synonym: "Natural yellow 27" RELATED [ChemIDplus:]
synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABTRFGSPYXCGMR-AXXBKCDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:27740

[Term]
id: CHEBI:27705
name: delta-carotene
alt_id: CHEBI:10538
alt_id: CHEBI:23606
def: "A cyclic carotene that has formula C40H56." []
synonym: "epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGIYGODPCLMGQH-BXOLYSJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:35063
name: alpha-zeacarotene
def: "A cyclic carotene that has formula C40H58." []
synonym: "alpha-Zeacarotene" EXACT [KEGG COMPOUND:]
synonym: "7',8'-dihydro-epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGABZIVJSNQMPZ-FILYMEKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:27533
name: beta-zeacarotene
alt_id: CHEBI:10449
alt_id: CHEBI:22856
def: "A cyclic carotene that has formula C40H58." []
synonym: "7',8'-dihydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Zeacarotene" EXACT [KEGG COMPOUND:]
synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MICBIPJWKDDGNL-FILYMEKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:32549
name: epsilon-carotene
def: "A cyclic carotene that has formula C40H56." []
synonym: "epsilon,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QABFXOMOOYWZLZ-JLTXGRSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35163

[Term]
id: CHEBI:23044
name: carotenoid
def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." []
synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carotenes and carotenoids" RELATED [ChemIDplus:]
synonym: "carotenoids" RELATED [ChEBI:]
is_a: CHEBI:26935
relationship: has_parent_hydride CHEBI:23042

[Term]
id: CHEBI:27325
name: xanthophyll
def: "A subclass of carotenoids consisting of the oxygenated carotenes." []
synonym: "xanthophylls" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthophylls" RELATED [ChEBI:]
is_a: CHEBI:23044

[Term]
id: CHEBI:23045
name: carotenol
synonym: "carotenols" RELATED [ChEBI:]
synonym: "hydroxycarotenoids" RELATED [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:35307
name: epoxycarotenol
synonym: "epoxycarotenols" RELATED [ChEBI:]
synonym: "epoxycarotenoid" RELATED [ChEBI:]
is_a: CHEBI:23043
is_a: CHEBI:23045

[Term]
id: CHEBI:25501
name: neoxanthin
is_a: CHEBI:35307

[Term]
id: CHEBI:35306
name: 9'-cis-neoxanthin
alt_id: CHEBI:20813
alt_id: CHEBI:31146
def: "A 9-cis-epoxycarotenoid that has formula C40H56O4." []
synonym: "(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9'-cis-Neoxanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGYAYSRVSAJXTE-OQASCVKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51973
is_a: CHEBI:25501

[Term]
id: CHEBI:32446
name: all-trans-neoxanthin
alt_id: CHEBI:22344
alt_id: CHEBI:7517
alt_id: CHEBI:44249
def: "A neoxanthin that has formula C40H56O4." []
synonym: "all-trans-Neoxanthin" EXACT [KEGG COMPOUND:]
synonym: "Neoxanthin" RELATED [KEGG COMPOUND:]
synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:]
synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGYAYSRVSAJXTE-MTYISEJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25501

[Term]
id: CHEBI:27295
name: violaxanthin
is_a: CHEBI:35307

[Term]
id: CHEBI:35305
name: 9-cis-violaxanthin
alt_id: CHEBI:20827
alt_id: CHEBI:31155
def: "A violaxanthin that has formula C40H56O4." []
synonym: "(3S,3'S,5R,5'R,6S,6'S,9cis)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-cis-Violaxanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZCBXWMUOPQSOX-NLNQYMAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27295

[Term]
id: CHEBI:35288
name: all-trans-violaxanthin
alt_id: CHEBI:22351
alt_id: CHEBI:46568
alt_id: CHEBI:9993
def: "A violaxanthin that has formula C40H56O4." []
synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [ChemIDplus:]
synonym: "Violaxanthin" RELATED [KEGG COMPOUND:]
synonym: "all-trans-Violaxanthin" EXACT [KEGG COMPOUND:]
synonym: "(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:]
synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZCBXWMUOPQSOX-WVJDLNGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27295

[Term]
id: CHEBI:27867
name: antheraxanthin
alt_id: CHEBI:22566
alt_id: CHEBI:2749
def: "beta-Carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta." []
synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol" RELATED [ChEBI:]
synonym: "(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "antheraxanthin" EXACT [UniProt:]
synonym: "Antheraxanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFNSUWBAQRCHAV-OYQUVCAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35307

[Term]
id: CHEBI:35334
name: luteoxanthin
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNNRPBRNWWIQPQ-OMSIYMKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35307

[Term]
id: CHEBI:35335
name: auroxanthin
synonym: "CC(\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLUSVJDFTAATNS-BXOKDNRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35307

[Term]
id: CHEBI:5186
name: fucoxanthin
def: "A carotenoid ether that has formula C42H58O6." []
synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucoxanthin" EXACT [KEGG COMPOUND:]
synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [ChemIDplus:]
synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [CBN:]
synonym: "C42H58O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJWWTRQNNRNTPU-XJUZQKKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35307
is_a: CHEBI:35329

[Term]
id: CHEBI:44882
name: peridinin
is_a: CHEBI:35307

[Term]
id: CHEBI:35326
name: tunaxanthin
def: "A carotenol that has formula C40H56O2." []
synonym: "epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H56O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIPAHAFBQLWRMC-DKLMTRRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045

[Term]
id: CHEBI:6357
name: lactucaxanthin
synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIPAHAFBQLWRMC-SUOWZELTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35326

[Term]
id: CHEBI:35332
name: rhodopinol
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(CO)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMXRPRQNVZIVTC-XQHLYSSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045

[Term]
id: CHEBI:62505
name: demethylspheroidene
def: "The carotenol formed by demethylation of the carotenoid ether spheroidene." []
synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol" RELATED [IUPAC:]
synonym: "demethylspheroidene" EXACT [UniProt:]
synonym: "(3E)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H58O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKOGZSUEGBDVQU-XZXJNJSQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23045

[Term]
id: CHEBI:23043
name: epoxycarotenoid
synonym: "epoxycarotenoids" RELATED [ChEBI:]
synonym: "carotenoid epoxides" RELATED [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:27325

[Term]
id: CHEBI:27793
name: beta-carotene 5,6-epoxide
alt_id: CHEBI:10356
alt_id: CHEBI:22835
def: "An epoxycarotenoid that has formula C40H56O." []
synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-epoxy-beta,beta-carotene" RELATED [ChemIDplus:]
synonym: "beta-Carotene 5,6-epoxide" EXACT [KEGG COMPOUND:]
synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCRIPILOFSMFG-WWSVUWEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23043

[Term]
id: CHEBI:35309
name: (5S,6R)-beta-carotene 5,6-epoxide
def: "A beta-carotene 5,6-epoxide that has formula C40H56O." []
synonym: "(5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S,6R)-beta-carotene 5,6-epoxide" EXACT [ChEBI:]
synonym: "C40H56O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVCRIPILOFSMFG-MLLMWRMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27793

[Term]
id: CHEBI:51973
name: 9-cis-epoxycarotenoid
synonym: "a 9-cis-epoxycarotenoid" RELATED [IUBMB:]
synonym: "C29H39O2R" RELATED FORMULA [ChEBI:]
synonym: "C\\C([*])=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:23043

[Term]
id: CHEBI:23041
name: carotenal
synonym: "carotenals" RELATED [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:51972
name: 12'-apo-carotenal
alt_id: CHEBI:58873
synonym: "a 12'-apo-carotenal" RELATED [IUBMB:]
synonym: "C14H17OR" RELATED FORMULA [ChEBI:]
synonym: "C\\C([*])=C/C=C/C(C)=C/C=C/C=C(\\C)C=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23041

[Term]
id: CHEBI:34597
name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
def: "A 12'-apo-carotenal that has formula C25H34O3." []
synonym: "(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAXVJDRXJFKYQP-LKODNMENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51972

[Term]
id: CHEBI:34596
name: (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
def: "A 12'-apo-carotenal that has formula C25H34O3." []
synonym: "C25-Allenic-apo-aldehyde" RELATED [KEGG COMPOUND:]
synonym: "(2E,4E,6E,8E,10E,12R)-13-[(1R,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFDUGTOOXGORRX-ZROAIIAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51972

[Term]
id: CHEBI:35310
name: carotenone
synonym: "ketoxanthophyll" RELATED [UniProt:]
synonym: "carotenones" RELATED [ChEBI:]
synonym: "ketocarotenoids" RELATED [ChEBI:]
synonym: "oxocarotenoids" RELATED [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:3375
name: capsanthin
def: "A carotenone that has formula C40H56O3." []
synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Capsanthin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYIRVAXUEZSDNC-RDJLEWNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310

[Term]
id: CHEBI:3378
name: capsorubin
def: "A carotenone that has formula C40H56O4." []
synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [CBN:]
synonym: "Capsorubin" EXACT [KEGG COMPOUND:]
synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVOIABOMXKDDGU-YUURSNASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310

[Term]
id: CHEBI:62480
name: spheroiden-2-one
def: "The carotenone that is the 2-oxo derivative of (3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene." []
synonym: "3,4-didehydro-1,2,7',8-tetrahydro-1-methoxy-2-oxo-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "all-trans-spheroiden-2-one" RELATED [ChEBI:]
synonym: "Spheroidenone" RELATED [ChemIDplus:]
synonym: "spheroiden-2-one" EXACT [UniProt:]
synonym: "(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one" RELATED [IUPAC:]
synonym: "(3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H58O2" RELATED FORMULA [ChEBI:]
synonym: "COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQFURSYWJPLAJR-FZFXUSNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35310

[Term]
id: CHEBI:35329
name: carotenoid ether
is_a: CHEBI:27325
is_a: CHEBI:25698

[Term]
id: CHEBI:35328
name: spirilloxanthin
synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAZQBTJCYODOSV-HZUCFJANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35329

[Term]
id: CHEBI:35330
name: spheroidene
def: "The cartenoid ether that is the methyl ether of 3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol." []
synonym: "spheroidene" EXACT [ChemIDplus:]
synonym: "3,4-didehydro-1,2,7',8'-tetrahydro-1-methoxy-psi,psi-carotene" RELATED [ChemIDplus:]
synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene" RELATED [IUPAC:]
synonym: "all-trans-spheroidene" RELATED [ChEBI:]
synonym: "1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H60O" RELATED FORMULA [ChEBI:]
synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJOCMTHZSURUFA-AXYGSFPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35329

[Term]
id: CHEBI:45657
name: 13-cis-spheroidene
def: "The cartenoid ether that is the methyl ether of (3E,13cis)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol" []
synonym: "(3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "SPHEROIDENE" RELATED [PDBeChem:]
synonym: "C41H60O" RELATED FORMULA [ChEBI:]
synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22-,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJOCMTHZSURUFA-KXCOHNEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35329

[Term]
id: CHEBI:36783
name: apo carotenoid triterpenoid
def: "A triterpenoid compound arising from loss of part of the carotene skeleton." []
is_a: CHEBI:36615

[Term]
id: CHEBI:18092
name: 8'-apo-beta-carotenol
alt_id: CHEBI:20804
alt_id: CHEBI:2298
alt_id: CHEBI:12264
def: "An apo carotenoid triterpenoid that has formula C30H42O." []
synonym: "8'-apo-beta-caroten-8'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "8'-apo-beta-carotenol" EXACT [ChEBI:]
synonym: "8'-apo-beta-Carotenol" EXACT [KEGG COMPOUND:]
synonym: "C30H42O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKSARTKNUYWHKA-DOKBYWHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783

[Term]
id: CHEBI:39930
name: (3R)-3-hydroxy-8'-apo-beta-carotenol
def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position." []
synonym: "(3R)-3-HYDROXY-8'-APOCAROTENOL" RELATED [PDBeChem:]
synonym: "(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-8'-apo-beta-carotene-3,8'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-citraurol" RELATED [ChEBI:]
synonym: "C30H42O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNAJVVMDXCOSFY-QCPGYTKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36783

[Term]
id: CHEBI:53186
name: apo carotenoid diterpenoid
def: "A diterpenoid compound arising from loss of part of the carotene skeleton." []
synonym: "apo carotenoid diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:26873
name: terpenoid
def: "Any natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the same manner as are terpenes. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." []
synonym: "terpenoide" RELATED [IUPAC:]
synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "terpenoides" RELATED [IUPAC:]
synonym: "Terpenoid" EXACT [ChEBI:]
is_a: CHEBI:24913
relationship: has_parent_hydride CHEBI:35186

[Term]
id: CHEBI:23849
name: diterpenoid
def: "Any terpenoid having a C20 skeleton, derived from geranylgeranyl phosphate." []
synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20 isoprenoids" RELATED [LIPID MAPS:]
synonym: "diterpenoides" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:23847
name: diterpene alkaloid
synonym: "diterpene alkaloids" RELATED [ChEBI:]
is_a: CHEBI:23849
is_a: CHEBI:26871

[Term]
id: CHEBI:2909
name: atisine
synonym: "atisine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthorine" RELATED [ChemIDplus:]
synonym: "Atisine" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@]2(C)CN2CCOC12)C(=C)[C@H]4O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWVIBDAKHDJCNY-LHCLZMBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:35919
name: atidane
def: "A terpene alkaloid fundamental parent that has formula C19H31N." []
synonym: "atidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H31N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOBQEMZVRFCMHV-XABDGBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:2523
name: ajaconine
def: "A diterpenoid that has formula C22H33NO3." []
synonym: "Ajaconine" EXACT [KEGG COMPOUND:]
synonym: "7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H33NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLXRCZIALRMBJR-VRMMQTGXSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35919
is_a: CHEBI:23849

[Term]
id: CHEBI:35911
name: aconitane
def: "A terpene alkaloid fundamental parent that has formula C18H27N." []
synonym: "aconitane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27N/c1-2-11-9-19-17-14-8-15(11)18(17,5-1)16-7-10-3-4-12(14)13(16)6-10/h10-17,19H,1-9H2/t10-,11+,12+,13-,14-,15-,16-,17?,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGJXLMNSTLJAMX-GCUFGPJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:3187
name: browniine
def: "A diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents." []
synonym: "20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "Browniine" EXACT [KEGG COMPOUND:]
synonym: "C25H41NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MODXUQZMEBLSJD-YAEAOFIFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:23849

[Term]
id: CHEBI:2992
name: barbinine
def: "A dicarboximide that has formula C36H46N2O10." []
synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Barbinine" EXACT [KEGG COMPOUND:]
synonym: "Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "C36H46N2O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBFGMIUWGBSAGV-UCFHPTPSSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:4768
name: elatine
def: "A dicarboximide that has formula C38H50N2O10." []
synonym: "20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-" RELATED [ChemIDplus:]
synonym: "Elatine" EXACT [KEGG COMPOUND:]
synonym: "Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "Elatin" RELATED [ChemIDplus:]
synonym: "20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H50N2O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOWWOODYPWDWOJ-LVBPXUMQSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:35356
is_a: CHEBI:38275

[Term]
id: CHEBI:2429
name: aconifine
def: "A diterpenoid that is aconitine bearing a 10-hydroxy substituent." []
synonym: "Aconifine" EXACT [KEGG COMPOUND:]
synonym: "20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-" RELATED [KEGG COMPOUND:]
synonym: "10-Hydroxyaconitine" RELATED [ChemIDplus:]
synonym: "Nagarine" RELATED [ChemIDplus:]
synonym: "C34H47NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMSKTJVHWUUOMY-UHBPHNCFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:23849

[Term]
id: CHEBI:2430
name: aconitine
def: "A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively." []
synonym: "20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aconitine" EXACT [KEGG COMPOUND:]
synonym: "16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate" RELATED [ChemIDplus:]
synonym: "C34H47NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFSBVAOIAHNAPC-XTHSEXKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:36058
name: daphnane
def: "A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids." []
synonym: "daphnane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H37N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGPFADLKIPZYRE-OWLUANBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:4321
name: daphnetoxin
def: "A daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae." []
synonym: "(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one" RELATED [ChEBI:]
synonym: "(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H30O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGEROVMQYFTBDI-FFIGBMOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23847

[Term]
id: CHEBI:36184
name: hetisan
def: "A terpene alkaloid fundamental parent that has formula C20H27N." []
synonym: "hetisan" EXACT [ChEBI:]
synonym: "C20H27N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13?,14-,15+,16+,17?,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXRYNQDTYNAGIM-FSRNCCSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38525
is_a: CHEBI:23847

[Term]
id: CHEBI:26537
name: retinoid
def: "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof." []
synonym: "retinoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "retinoids" RELATED [ChEBI:]
synonym: "retinoid" EXACT [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:50211
name: retinol
alt_id: CHEBI:15037
alt_id: CHEBI:26538
def: "A retinoid that has formula C20H30O." []
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:17336
name: all-trans-retinol
alt_id: CHEBI:22349
alt_id: CHEBI:12783
alt_id: CHEBI:8816
def: "A retinol that has formula C20H30O." []
synonym: "Chocola A" RELATED [ChemIDplus:]
synonym: "all-trans-vitamin A alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus:]
synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alphalin" RELATED [ChemIDplus:]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:]
synonym: "all-trans-Retinol" EXACT [KEGG COMPOUND:]
synonym: "Vitamin A" RELATED [KEGG COMPOUND:]
synonym: "Retinol" RELATED [KEGG COMPOUND:]
synonym: "Vitamin A1" RELATED [KEGG COMPOUND:]
synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50211

[Term]
id: CHEBI:16302
name: 11-cis-retinol
alt_id: CHEBI:19120
alt_id: CHEBI:11310
alt_id: CHEBI:11312
alt_id: CHEBI:728
def: "A retinol that has formula C20H30O." []
synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-Retinol" EXACT [KEGG COMPOUND:]
synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50211

[Term]
id: CHEBI:45479
name: 13-cis-retinol
def: "A retinol that has formula C20H30O." []
synonym: "(13cis)-retinol" RELATED [ChEBI:]
synonym: "13-cis-retinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "RETINOL" RELATED [PDBeChem:]
synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50211

[Term]
id: CHEBI:52075
name: all-trans-13,14-dihydroretinol
def: "A retinol that has formula C20H32O." []
synonym: "13,14-Dihydroretinol" RELATED [KEGG COMPOUND:]
synonym: "13,14-dihydroretinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O" RELATED FORMULA [ChEBI:]
synonym: "CC(CCO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVBOQVAIYMSUDT-HRYGCDPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50211

[Term]
id: CHEBI:26534
name: retinals
is_a: CHEBI:26537

[Term]
id: CHEBI:28537
name: all-trans-dehydroretinal
alt_id: CHEBI:10190
alt_id: CHEBI:22341
def: "A retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration." []
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-Dehydroretinal" EXACT [KEGG COMPOUND:]
synonym: "3-Dehydroretinaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Dehydroretinal" RELATED [KEGG COMPOUND:]
synonym: "3,4-Didehydroretinal" RELATED [KEGG COMPOUND:]
synonym: "trans-3-Dehydroretinal" RELATED [KEGG COMPOUND:]
synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenal" RELATED [KEGG COMPOUND:]
synonym: "Retinene 2" RELATED [KEGG COMPOUND:]
synonym: "Dehydroretinaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Vitamin A2 aldehyde" RELATED [KEGG COMPOUND:]
synonym: "Dehydroretinaldehyd" RELATED [KEGG COMPOUND:]
synonym: "3-Dehydroretinal" RELATED [KEGG COMPOUND:]
synonym: "all-trans-3,4-Dehydroretinal" RELATED [KEGG COMPOUND:]
synonym: "C20H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C=CCC1(C)C)=C/C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHNVWXUULMZJKD-OVSJKPMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26534

[Term]
id: CHEBI:27635
name: 11-cis-dehydroretinal
alt_id: CHEBI:19118
alt_id: CHEBI:726
is_a: CHEBI:26534

[Term]
id: CHEBI:53207
name: all-trans-1,6-seco-1,2-didehydroretinal
def: "A seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created." []
synonym: "(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-apo-8-caroten-15-al" RELATED [ChEBI:]
synonym: "gamma-retinal" RELATED [ChEBI:]
synonym: "15-apo-all-trans-lycopin-15-al" RELATED [ChEBI:]
synonym: "all-trans-1,6-seco-1,2-didehydroretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-seco-1,2-didehydroretinal" RELATED [ChEBI:]
synonym: "C20H28O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQAJUQDHCUNJJY-OVWFGJEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26534

[Term]
id: CHEBI:50172
name: acitretin
synonym: "[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:50174
name: 2Z-acitretin
def: "An acitretin that has formula C21H26O3." []
synonym: "(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-UGOGCBOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50172

[Term]
id: CHEBI:50175
name: 2Z,4Z-acitretin
def: "An acitretin that has formula C21H26O3." []
synonym: "(2Z,4Z,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C/C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7-,11-10+,14-8+,15-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-FZCLVFSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50172

[Term]
id: CHEBI:47770
name: phytantriol
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGIHFIDULQUVJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:50301
name: terpentecin
def: "A carbocyclic antibiotic that has formula C20H28O6." []
synonym: "[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H28O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISTOHHFNKVUOKP-BRUMOIPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849
is_a: CHEBI:49319

[Term]
id: CHEBI:50387
name: tuberculosinol
def: "A diterpenoid that has formula C20H34O." []
synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "halima-5,6-dien-15-ol" RELATED [ChEBI:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHFDWNJLUATPID-AHKHSGQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:52557
name: tetracyclic diterpenoid
def: "A terpenoid having a C20 tetracyclic skeleton." []
synonym: "tetracyclic diterpenoids" RELATED [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:52549
name: sordarin
def: "An antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure." []
synonym: "sordarin B" RELATED [SUBMITTER:]
synonym: "(1S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotic SL-2266" RELATED [ChemIDplus:]
synonym: "C27H40O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@]3(C=O)[C@]4([H])CC[C@@H](C)[C@@]4([H])C[C@@]1(CO[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]1O)[C@]3(C(O)=O)C(=C2)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16-,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGGVRVMISBQNMQ-MDGIRFSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:52557

[Term]
id: CHEBI:29519
name: aphidicolan-16beta-ol
def: "A tetracyclic diterpenoid that has formula C20H34O." []
synonym: "Aphidicolan-16beta-ol" EXACT [KEGG COMPOUND:]
synonym: "(4aS,6aS,8S,9R,11aS,11bS)-4,4,9,11b-tetramethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@]11CC[C@@](C)(O)[C@@H](C2)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15?,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODCPNBCPLWJVQI-XEUIXDHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52557

[Term]
id: CHEBI:60952
name: diterpene phytoalexin
def: "A class of diterpene formed in plants in response to fungal infection, physical damage, chemical injury, or a pathogenic process; they are sometimes referred to as plant antibiotics. Diterpenes are unsaturated hydrocarbons containing 20 carbon atoms and 4 branched methyl groups and are made up of isoprenoid units." []
synonym: "diterpenoid phytoalexins" RELATED [ChEBI:]
synonym: "diterpene phytoalexins" RELATED [ChEBI:]
synonym: "diterpenoid phytoalexin" RELATED [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:25409
name: monoterpenoid
def: "A terpenoid having a C10 skeleton." []
synonym: "monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:47856
name: citronellal
def: "A monoterpenoid." []
synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-citronellal" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydrocitral" RELATED [NIST Chemistry WebBook:]
synonym: "3,7-dimethyl-6-octen-1-al" RELATED [ChemIDplus:]
synonym: "3,7-dimethyl-6-octenal" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC(C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:299
name: (R)-(+)-citronellal
def: "A citronellal that has formula C10H18O." []
synonym: "(R)-3,7-dimethyloct-6-enal" RELATED [ChemIDplus:]
synonym: "(R)-3,7-dimethyl-6-octenal" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-(+)-Citronellal" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:]
synonym: "(3R)-(+)-citronellal" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47856

[Term]
id: CHEBI:368
name: (S)-(-)-citronellal
def: "A citronellal that has formula C10H18O." []
synonym: "(S)-(-)-Citronellal" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:]
synonym: "(S)-3,7-Dimethyloct-6-enal" RELATED [KEGG COMPOUND:]
synonym: "(3S)-(-)-citronellal" RELATED [NIST Chemistry WebBook:]
synonym: "(3S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47856

[Term]
id: CHEBI:49247
name: apo carotenoid monoterpenoid
synonym: "apo carotenoid monoterpenoid" EXACT [ChEBI:]
synonym: "apo carotenoid monoterpenoids" RELATED [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:49248
name: ionone
synonym: "ionones" RELATED [ChEBI:]
synonym: "ionone" EXACT [ChEBI:]
is_a: CHEBI:49247

[Term]
id: CHEBI:32325
name: beta-ionone
def: "An ionone that has formula C13H20O." []
synonym: "beta-Ionone" EXACT [KEGG COMPOUND:]
synonym: "(E)-beta-Ionone" RELATED [ChemIDplus:]
synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-beta-Ionone" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Ionon" RELATED [ChEBI:]
synonym: "trans-beta-Ionone" RELATED [NIST Chemistry WebBook:]
synonym: "trans-beta-Ionone" RELATED [ChemIDplus:]
synonym: "beta-E-Ionone" RELATED [NIST Chemistry WebBook:]
synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49248

[Term]
id: CHEBI:53173
name: (3R)-hydroxy-beta-ionone
def: "A beta-ionone compound having an (R)-hydroxy group at the 3-position." []
synonym: "(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFRZSVYKDDZRQY-MVIFTORASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32325

[Term]
id: CHEBI:49250
name: gamma-ionone
def: "An ionone that has formula C13H20O." []
synonym: "(3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Ionon" RELATED [ChEBI:]
synonym: "C13H20O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)\\C=C\\C1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFEOKXHPFMOVRM-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49248

[Term]
id: CHEBI:49251
name: (-)-gamma-ionone
def: "A gamma-ionone that has formula C13H20O." []
synonym: "(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-gamma-ionone" RELATED [ChEBI:]
synonym: "C13H20O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFEOKXHPFMOVRM-GUOLPTJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49250

[Term]
id: CHEBI:50281
name: lavandulol
def: "A monoterpenoid that has formula C10H18O." []
synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:]
synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC(CO)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:50282
name: (S)-lavandulol
def: "A lavandulol that has formula C10H18O." []
synonym: "(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC[C@H](CO)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50281

[Term]
id: CHEBI:50283
name: (R)-lavandulol
def: "A lavandulol that has formula C10H18O." []
synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-lavandulol" RELATED [ChemIDplus:]
synonym: "(R)-(-)-lavandulol" RELATED [ChemIDplus:]
synonym: "(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol" RELATED [ChemIDplus:]
synonym: "(-)-2-isopropenyl-5-methyl-4-hexen-1-ol" RELATED [ChemIDplus:]
synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC[C@@H](CO)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50281

[Term]
id: CHEBI:50462
name: citronellol
def: "A monoterpenoid that has formula C10H20O." []
synonym: "2,6-Dimethyl-2-octen-8-ol" RELATED [ChemIDplus:]
synonym: "2,3-Dihydrogeraniol" RELATED [NIST Chemistry WebBook:]
synonym: "3,7-Dimethyl-6-octen-1-ol" RELATED [ChemIDplus:]
synonym: "beta-Citronellol" RELATED [NIST Chemistry WebBook:]
synonym: "3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elenol" RELATED [NIST Chemistry WebBook:]
synonym: "Cephrol" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(CCO)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:88
name: (S)-(-)-citronellol
def: "A citronellol that has formula C10H20O." []
synonym: "(3S)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Citronellol" RELATED [KEGG COMPOUND:]
synonym: "(S)-3,7-dimethyl-6-octen-1-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-3,7-Dimethyloct-6-en-1-ol" RELATED [ChemIDplus:]
synonym: "l-Citronellol" RELATED [ChemIDplus:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50462

[Term]
id: CHEBI:10360
name: (R)-(+)-citronellol
def: "A citronellol that has formula C10H20O." []
synonym: "(3R)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-Citronellol" EXACT [KEGG COMPOUND:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50462

[Term]
id: CHEBI:50563
name: iridoid monoterpenoid
def: "One of a class of monoterpenoids biosynthesized from isoprene and often intermediates in the biosynthesis of alkaloids. Iridoids usually consist of a cyclopentane ring fused to a six-membered oxygen heterocycle." []
synonym: "iridoid monoterpenoids" RELATED [ChEBI:]
synonym: "iridoid monoterpenoid" EXACT [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:53177
name: beta-cyclocitral
def: "A monoterpenoid formally derived from citral by cyclisation." []
synonym: "2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOQGCGNUWBPGTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:53169
name: safranal
def: "A monoterpenoid formally derived from beta-cyclocitral by dehydrogenation." []
synonym: "2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene" RELATED [ChemIDplus:]
synonym: "2,6,6-Trimethylcyclohexa-1,3-dienyl methanal" RELATED [ChemIDplus:]
synonym: "(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal" RELATED [ChemIDplus:]
synonym: "Dehydro-beta-cyclocitral" RELATED [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:53167
name: hydroxy-beta-cyclocitral
def: "A monoterpenoid formally derived from beta-cyclocitral by hydroxylation." []
synonym: "(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-hydroxycyclocitral" RELATED [UniProt:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)C[C@H](O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWPMTVXRLXPNDP-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:53168
name: picrocrocin
def: "A beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron." []
synonym: "(R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "(1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26O7" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMHJCSAICLADIN-WYWSWGBSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:26207
name: polyterpenoid
def: "A polymeric terpenoid having a C5n skeleton, where n is greater than 8." []
synonym: "polyterpenoids" RELATED [ChEBI:]
synonym: "politerpenoides" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:26658
name: sesquiterpenoid
def: "A terpenoid having a C15 skeleton." []
synonym: "sesquiterpenoides" RELATED [ChEBI:]
synonym: "sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:26657
name: sesquiterpene alkaloid
synonym: "sesquiterpene alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:26871

[Term]
id: CHEBI:35650
name: dendrobane
def: "A sesquiterpene alkaloid that has formula C16H27NO." []
synonym: "dendrobane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H27NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNAJNLDGWVFACK-LUWMMQMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26657
is_a: CHEBI:38525

[Term]
id: CHEBI:36758
name: apo carotenoid sesquiterpenoid
synonym: "apo carotenoid sesquiterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:20256
name: 4'-hydroxy-alpha-ionylideneacetic acid
is_a: CHEBI:36758

[Term]
id: CHEBI:22457
name: alpha-ionylideneethanol
is_a: CHEBI:36758

[Term]
id: CHEBI:22145
name: abscisic alcohol
is_a: CHEBI:36758

[Term]
id: CHEBI:27068
name: trans-abscisic alcohol
is_a: CHEBI:22145

[Term]
id: CHEBI:22150
name: abscisic acid 1',4'-trans-diol
is_a: CHEBI:36758

[Term]
id: CHEBI:17269
name: Latia luciferin
alt_id: CHEBI:21430
alt_id: CHEBI:6387
alt_id: CHEBI:12420
def: "An apo carotenoid sesquiterpenoid that has formula C15H24O2." []
synonym: "(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate" RELATED [JCBN:]
synonym: "(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "latiluciferin" RELATED [ChEBI:]
synonym: "Latia luciferin" EXACT [KEGG COMPOUND:]
synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJURCEOLOMHLAX-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36758

[Term]
id: CHEBI:324935
name: fumagillol
alt_id: CHEBI:48636
def: "A sesquiterpenoid with antimicrobial properties." []
synonym: "(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1([C@H](OC)[C@H](O)CC[C@]11CO1)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVCTNCUIVEQOY-JQOWZUPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:195280
name: (1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^\{4,13\}.0^\{8,13\}]hexadecane
def: "A sesquiterpenoid compound which is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." []
synonym: "methyl-dihydroartemisinine" RELATED [ChemIDplus:]
synonym: "10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane" RELATED [ChEMBL:]
synonym: "artemetero" RELATED INN [ChemIDplus:]
synonym: "beta-dihydroartemisinin methyl ether" RELATED [ChemIDplus:]
synonym: "artemetherum" RELATED INN [ChemIDplus:]
synonym: "artemisininelactol methyl ether" RELATED [ChemIDplus:]
synonym: "dihydroartemisinin methyl ether" RELATED [ChemIDplus:]
synonym: "beta-artemether" RELATED [ChemIDplus:]
synonym: "(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "artemether" RELATED INN [KEGG DRUG:]
synonym: "C16H26O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXYIRMFQILZOAM-HVNFFKDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:207229
name: dihydroartemisinin
def: "A sesquiterpenoid compound which is used as a drug for treatment of malaria." []
synonym: "(3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol(Dihydroartemisinin)" RELATED [ChEMBL:]
synonym: "C15H24O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJDCWCLMFKKGEE-HVDUHBCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:55517
name: trichothecene
def: "Any one of a large family of chemically related mycotoxins with a structure based on a sesquiterpene skeleton. The most important structural features causing the biological activities of trichothecenes are a 12,13-epoxy ring, the presence of hydroxy or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain." []
synonym: "trichothecenes" RELATED [ChEBI:]
synonym: "[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2" RELATED SMILES [ChEBI:]
is_a: CHEBI:26658

[Term]
id: CHEBI:26660
name: sesterterpenoid
def: "A terpenoid having a C25 skeleton. Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." []
synonym: "sesterterpenoids" RELATED [ChEBI:]
synonym: "sesterpenoids" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:59370
name: scalarane sesterterpenoid
def: "A class of sesterterpenoids based on the structure of the hypothetical sesterterpene scalarane." []
is_a: CHEBI:26660

[Term]
id: CHEBI:59361
name: scalarin
def: "A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida)." []
synonym: "(17a(1)R)-12alpha-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(19R)-12alpha-acetyloxy-19-hydroxy-5alpha-scalarane-20,19-carbolactone" RELATED [ChEBI:]
synonym: "C27H40O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLFJWLVMFJQJEU-HWOCEHATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59370

[Term]
id: CHEBI:519990
name: 12-epi-scalarin
def: "The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia." []
synonym: "12-epi-scalarin" EXACT [ChEMBL:]
synonym: "(17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H40O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLFJWLVMFJQJEU-VUZQMFHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59370

[Term]
id: CHEBI:26871
name: terpene alkaloid
synonym: "terpene alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26873
is_a: CHEBI:22315

[Term]
id: CHEBI:50522
name: monoterpene alkaloid
synonym: "monoterpene alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26871

[Term]
id: CHEBI:3157
name: boschniakine
def: "A monoterpene alkaloid that has formula C10H11NO." []
synonym: "(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde" RELATED [ChemIDplus:]
synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde" RELATED [ChemIDplus:]
synonym: "Boschniakine" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCc2c(C=O)cncc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPRAONAUWNNOOV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50522

[Term]
id: CHEBI:26935
name: tetraterpenoid
def: "A terpenoid having a C40 skeleton." []
synonym: "C40 isoprenoids" RELATED [LIPID MAPS:]
synonym: "tetraterpenoides" RELATED [ChEBI:]
synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26873

[Term]
id: CHEBI:36615
name: triterpenoid
alt_id: CHEBI:9748
alt_id: CHEBI:27151
def: "A terpenoid having a C30 skeleton." []
synonym: "Triterpenoid" EXACT [KEGG COMPOUND:]
synonym: "triterpenoids" RELATED [ChEBI:]
synonym: "triterpenoides" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:52340
name: tricyclic triterpenoid
synonym: "tricyclic triterpenoids" RELATED [ChEBI:]
synonym: "triterpenoides triciclicos" RELATED [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:52317
name: thalianol
alt_id: CHEBI:58888
def: "A tricyclic triterpenoid that has formula C30H50O." []
synonym: "(3S,13S,14R)-malabarica-8,17,21-trien-3-ol" RELATED [ChEBI:]
synonym: "(13R,14R,17E)-podioda-8,17,21-trien-3beta-ol" RELATED [ChEBI:]
synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "thalianol" EXACT [UniProt:]
synonym: "C30H50O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGAGPZOBTQYNRE-VMSIWEJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52340

[Term]
id: CHEBI:52318
name: thalianol epoxide
alt_id: CHEBI:58889
def: "An epoxide that has formula C30H50O2." []
synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "thalianol epoxide" EXACT [UniProt:]
synonym: "C30H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKTXMMLYQVPCBO-JJDXWHOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:60583
name: saponin
def: "A compound with one or more hydrophilic glycoside moieties combined with a lipophilic triterpene derivative. Found in particular abundance in plant species." []
is_a: CHEBI:24400

[Term]
id: CHEBI:9188
name: solanine
def: "A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of (22beta)-solanid-5-en-3beta-ol." []
synonym: "(22beta)-solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Solanine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Solanin" RELATED [ChemIDplus:]
synonym: "C45H73NO15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60583

[Term]
id: CHEBI:25872
name: pentacyclic triterpenoid
synonym: "pentacyclic triterpenoids" RELATED [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:51963
name: hopanoid
alt_id: CHEBI:24620
alt_id: CHEBI:5761
synonym: "hopanoids" RELATED [ChEBI:]
synonym: "Hopanoid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:25872

[Term]
id: CHEBI:26747
name: squalene triterpenoid
synonym: "squalene triterpenoids" RELATED [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:26893
name: tetracyclic triterpenoid
synonym: "tetracyclic triterpenoids" RELATED [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:16219
name: cucurbitacin
alt_id: CHEBI:23409
alt_id: CHEBI:14033
alt_id: CHEBI:3939
def: "Any one of a class of tetracyclic triterpenoids, formally derived from the triterpene hydrocarbon cucurbitane, developed by some plants (especially those of the family Cucurbitaceaeas) as a defence mechanism against herbivores." []
synonym: "cucurbitacins" RELATED [ChEBI:]
is_a: CHEBI:26893

[Term]
id: CHEBI:17320
name: 23,24-dihydrocucurbitacin
alt_id: CHEBI:1302
alt_id: CHEBI:11662
alt_id: CHEBI:19805
def: "Any cucurbitacin whose C(23)-C(24) double bond has been reduced." []
is_a: CHEBI:16219

[Term]
id: CHEBI:62218
name: 23,24-dihydrocucurbitacin D
def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5." []
synonym: "2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanost-5-ene-3,11,22-trione" RELATED [ChEBI:]
synonym: "2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione" RELATED [ChEBI:]
synonym: "(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H46O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITMUUFDDBRYVNJ-VOKXYEOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17320

[Term]
id: CHEBI:62228
name: 23,24-dihydrocucurbitacin E
def: "A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated." []
synonym: "25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione" RELATED [ChEBI:]
synonym: "2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate" RELATED [ChEBI:]
synonym: "(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H46O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZBVNQWNPRMHRH-LAMASETHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17320

[Term]
id: CHEBI:3944
name: cucurbitacin E
def: "A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23." []
synonym: "alpha-Elaterin" RELATED [ChemIDplus:]
synonym: "Cucurbitacin E" EXACT [KEGG COMPOUND:]
synonym: "alpha-Elaterine" RELATED [ChemIDplus:]
synonym: "2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione 25-acetate" RELATED [ChEBI:]
synonym: "(4R,23E)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(23E)-25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5,23-triene-3,11,22-trione" RELATED [ChemIDplus:]
synonym: "C32H44O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDYMQXYDSVBNLL-MUYMLXPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16219

[Term]
id: CHEBI:51961
name: C35 terpenoid
def: "A terpenoid having a C35 skeleton." []
synonym: "C35 terpenoids" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:53185
name: apo carotenoid C35 terpenoid
def: "A C35 terpenoid compound arising from loss of part of the carotene skeleton." []
synonym: "apo carotenoid C35 terpenoids" RELATED [ChEBI:]
is_a: CHEBI:51961

[Term]
id: CHEBI:53158
name: 4'-apo-beta-carotenol
def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." []
synonym: "C35H48O" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H48O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,36H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRGSMWBLPRDMQW-BRZOAGJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53185

[Term]
id: CHEBI:53180
name: C25 terpenoid
def: "A terpenoid having a C25 skeleton." []
synonym: "C25 terpenoids" RELATED [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:53184
name: apo carotenoid C25 terpenoid
def: "A C25 terpenoid compound arising from loss of part of the carotene skeleton." []
synonym: "apo carotenoid C25 terpenoids" RELATED [ChEBI:]
is_a: CHEBI:53180

[Term]
id: CHEBI:53162
name: 12'-apo-beta-carotenol
def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." []
synonym: "12'-apo-beta-caroten-12'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36O" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,26H,10,15,18-19H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQOXNPMIVIPDNQ-PHPDKTIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53184

[Term]
id: CHEBI:53163
name: (3R)-3-hydroxy-12'-apo-beta-carotenol
def: "The (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions." []
synonym: "(3R)-12'-apo-beta-caroten-3,12'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H36O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVQDCCGQSOTQBN-HEZGKBSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53184

[Term]
id: CHEBI:61777
name: terpene glycoside
def: "A terpenoid in which one or more hydroxy functions are glycosylated." []
synonym: "terpene glycosides" RELATED [ChEBI:]
is_a: CHEBI:26873
is_a: CHEBI:24400

[Term]
id: CHEBI:61778
name: triterpene glycoside
def: "A terpene glycoside in which the terpene moiety is a triterpenoid." []
synonym: "triterpene glycosides" RELATED [ChEBI:]
is_a: CHEBI:61777

[Term]
id: CHEBI:51960
name: polyterpene
def: "A C5n terpene, where n is greater than 8." []
synonym: "polyterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyterpen" RELATED [ChEBI:]
synonym: "politerpeno" RELATED [IUPAC:]
synonym: "politerpenos" RELATED [IUPAC:]
synonym: "polyterpenes" RELATED [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:33471
name: hydrocarbylene group
def: "A bivalent group formed by removing two hydrogen atoms from a hydrocarbon, the free valencies of which are not engaged in a double bond." []
synonym: "hydrocarbylene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe hydrocarbylene" RELATED [IUPAC:]
synonym: "grupo hidrocarbileno" RELATED [IUPAC:]
synonym: "grupos hidrocarbileno" RELATED [IUPAC:]
synonym: "hydrocarbylene groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51422

[Term]
id: CHEBI:33339
name: arylene group
def: "A bivalent group derived from an arene by removal of a hydrogen atom from each of two ring carbon atoms." []
synonym: "grupo arileno" RELATED [IUPAC:]
synonym: "arenediyl groups" RELATED [IUPAC:]
synonym: "grupos arileno" RELATED [IUPAC:]
synonym: "arylene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe arylene" RELATED [IUPAC:]
synonym: "arylene groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33471

[Term]
id: CHEBI:30790
name: phenylene group
synonym: "-C6H4-" RELATED [IUPAC:]
synonym: "phenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33339

[Term]
id: CHEBI:35448
name: 1,2-phenylene group
synonym: "o-phenylene" RELATED [ChEBI:]
synonym: "1,2-phenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30790

[Term]
id: CHEBI:35449
name: 1,3-phenylene group
synonym: "m-phenylene" RELATED [ChEBI:]
synonym: "1,3-phenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30790

[Term]
id: CHEBI:51203
name: oxacalixarene
def: "A macrocycle composed of 1,3-phenylene groups bridged by oxygen atoms." []
synonym: "oxacalixarenes" RELATED [ChEBI:]
is_a: CHEBI:51197

[Term]
id: CHEBI:51204
name: oxacalix[4]arene
def: "An oxacalixarene that has formula C24H16O4." []
synonym: "2,8,14,20-tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H16O4" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc(c1)oc1cccc(c1)oc1cccc(c1)oc1cccc(c1)o2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHOWMEYTMINRGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51203

[Term]
id: CHEBI:35450
name: 1,4-phenylene group
synonym: "1,4-phenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-phenylene" RELATED [ChEBI:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30790

[Term]
id: CHEBI:33474
name: hydrocarbylidyne group
def: "Trivalent groups, RC#, formed by removing three hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a triple bond." []
synonym: "hydrocarbylidyne groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "RC#" RELATED [IUPAC:]
synonym: "hydrocarbylidyne group" EXACT [IUPAC:]
synonym: "groupe hydrocarbylidyne" RELATED [IUPAC:]
synonym: "hydrocarbylidyne groups" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:53182
name: norterpene
def: "Any hydrocarbon formed by loss of a methyl group from a terpene." []
synonym: "nor-terpenes" RELATED [ChEBI:]
synonym: "nor-terpene" RELATED [ChEBI:]
synonym: "norterpenes" RELATED [ChEBI:]
is_a: CHEBI:24632

[Term]
id: CHEBI:53181
name: pristane
def: "An acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group." []
synonym: "Norphytane" RELATED [ChemIDplus:]
synonym: "2,6,10,14-tetramethylpentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Norphytan" RELATED [NIST Chemistry WebBook:]
synonym: "Pristan" RELATED [NIST Chemistry WebBook:]
synonym: "Bute hydrocarbon" RELATED [ChemIDplus:]
synonym: "C19H40" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOJVVFBFDXDTEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53182

[Term]
id: CHEBI:35507
name: natural product fundamental parent
synonym: "natural product fundamental parents" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33245

[Term]
id: CHEBI:35506
name: alkaloid fundamental parent
synonym: "alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507

[Term]
id: CHEBI:35615
name: tropane
def: "A saturated organic heterobicyclic parent that has formula C8H15N." []
synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [IUPAC:]
synonym: "N-methyl-8-azabicyclo[3.2.1]octane" RELATED [NIST Chemistry WebBook:]
synonym: "1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-8-methylnortropidine" RELATED [NIST Chemistry WebBook:]
synonym: "tropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CCC[C@@H]1CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLRPYZSEQKXZAA-OCAPTIKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38295
is_a: CHEBI:37332
is_a: CHEBI:38419

[Term]
id: CHEBI:31389
name: chelidonine
def: "A benzophenanthridine alkaloid that has formula C20H19NO5." []
synonym: "chelidonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-chelidonine" RELATED [ChemIDplus:]
synonym: "Stylophorin" RELATED [ChemIDplus:]
synonym: "Chelidonine" EXACT [KEGG COMPOUND:]
synonym: "Helidonine" RELATED [ChemIDplus:]
synonym: "Khelidonin" RELATED [ChemIDplus:]
synonym: "Chelidonin" RELATED [ChemIDplus:]
synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHKISGDRQRSCII-ZOCIIQOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38517

[Term]
id: CHEBI:35920
name: berbaman
def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." []
synonym: "berbaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXOFVPWKAMNEHO-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38515
is_a: CHEBI:22750
is_a: CHEBI:26901

[Term]
id: CHEBI:36330
name: senecionan
def: "A pyrrolizine alkaloid that has formula C18H29NO2." []
synonym: "(3Z,5R,6S,14aR,14bR)-3-ethylidene-5,6-dimethyl-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine" RELATED [IUPAC:]
synonym: "senecionan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C1\\CO[C@]2([H])CCN3CC=C(COC[C@@H](C)[C@H](C)C1)[C@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJOOXTWCVPOHPT-MNHUKLIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38521

[Term]
id: CHEBI:9107
name: senecionine
def: "An ester that has formula C18H25NO5." []
synonym: "Senecionin" RELATED [ChemIDplus:]
synonym: "12-hydroxysenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "senecionine" EXACT [UniProt:]
synonym: "aureine" RELATED [ChemIDplus:]
synonym: "Senecionine" EXACT [KEGG COMPOUND:]
synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:52070
name: senecionine N-oxide
alt_id: CHEBI:58880
def: "A N-oxide that has formula C18H25NO6." []
synonym: "12-hydroxysenecionan-11,16-dione 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "senecionine N-oxide" EXACT [UniProt:]
synonym: "C18H25NO6" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLGBHVNNYDZWGZ-GPUZEBNTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35580

[Term]
id: CHEBI:38482
name: indole alkaloid fundamental parent
synonym: "indole alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38484
name: ergoline
alt_id: CHEBI:23326
alt_id: CHEBI:35503
def: "An ergoline alkaloid that has formula C14H16N2." []
synonym: "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline" RELATED [IUPAC:]
synonym: "ergoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGUXDUPXYFCTE-ZWNOBZJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60529
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:4822
name: ergometrine
alt_id: CHEBI:296351
def: "Lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. The maleate salt has also been used in the diagnosis of oesophageal spasm, and in a provocation test for the diagnosis of Prinzmetal's angina." []
synonym: "9,10-didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide" RELATED [ChemIDplus:]
synonym: "ergometrina" RELATED INN [ChemIDplus:]
synonym: "ergometrinum" RELATED INN [ChemIDplus:]
synonym: "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ergometrine" EXACT [KEGG COMPOUND:]
synonym: "D-lysergic acid 1-hydroxymethylethylamide" RELATED [ChemIDplus:]
synonym: "[8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide" RELATED [ChEBI:]
synonym: "ergometrine" RELATED INN [ChemIDplus:]
synonym: "9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide" RELATED [ChemIDplus:]
synonym: "Ergonovine" RELATED [KEGG COMPOUND:]
synonym: "D-lysergic acid-L-propanolamide" RELATED [ChemIDplus:]
synonym: "N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide" RELATED [ChemIDplus:]
synonym: "N-(alpha-(hydroxymethyl)ethyl)-D-lysergamide" RELATED [ChemIDplus:]
synonym: "(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide" RELATED [ChEMBL:]
synonym: "C19H23N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:2215
name: 6-methylergoline
def: "An ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline." []
synonym: "(-)-(5R,10R)-6-methylergoline" RELATED [ChEBI:]
synonym: "6-Methylergoline" EXACT [KEGG COMPOUND:]
synonym: "6-methylergoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H18N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNDATQSUZGLGQT-BXUZGUMPSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38484
is_a: CHEBI:60529

[Term]
id: CHEBI:6604
name: lysergic acid
def: "An ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position." []
synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Lysergic acid" EXACT [KEGG COMPOUND:]
synonym: "C16H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAGRKAFMISFKIO-QMTHXVAHSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:2215
is_a: CHEBI:60529

[Term]
id: CHEBI:4819
name: lysergamide
def: "An ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen." []
synonym: "lysergic acid amide" RELATED [ChemIDplus:]
synonym: "(+)-lysergamide" RELATED [ChemIDplus:]
synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lysergamide" EXACT [KEGG COMPOUND:]
synonym: "Ergine" RELATED [KEGG COMPOUND:]
synonym: "9,10-didehydro-6-methylergoline-8beta-carboxamide" RELATED [ChEBI:]
synonym: "C16H17N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GENAHGKEFJLNJB-QMTHXVAHSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38484
is_a: CHEBI:60529

[Term]
id: CHEBI:6605
name: lysergic acid diethylamide
def: "An ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine." []
synonym: "Lysergsaeurediaethylamid" RELATED [ChEBI:]
synonym: "Lysergide" RELATED [KEGG COMPOUND:]
synonym: "D-lysergic acid diethylamide" RELATED [ChemIDplus:]
synonym: "(+)-LSD" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-diethyl-D-lysergamide" RELATED [ChemIDplus:]
synonym: "N,N-diethyllysergamide" RELATED [NIST Chemistry WebBook:]
synonym: "LSD 25" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-diethyl-(+)-lysergamide" RELATED [NIST Chemistry WebBook:]
synonym: "Lysergic acid diethylamide" EXACT [KEGG COMPOUND:]
synonym: "(8R)-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lysergsaeurediethylamid" RELATED [ChEBI:]
synonym: "LSD" RELATED [KEGG COMPOUND:]
synonym: "C20H25N3O" RELATED FORMULA [ChEBI:]
synonym: "C20H25N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAYOSLLFUXYJDT-RDTXWAMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60529

[Term]
id: CHEBI:36337
name: strychnidine
def: "A quinoline alkaloid fundamental parent that has formula C21H24N2O." []
synonym: "strychnidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGRTUYYPROFOFX-ZMUQRAOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958
is_a: CHEBI:38514
is_a: CHEBI:26509

[Term]
id: CHEBI:28973
name: strychnine
alt_id: CHEBI:9293
alt_id: CHEBI:26795
def: "An indole alkaloid that is strychnidine bearing a keto substituent at the 10-position." []
synonym: "Strychnin" RELATED [ChemIDplus:]
synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Strychnine" EXACT [KEGG COMPOUND:]
synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMGVPVSNSZLJIA-FVWCLLPLSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36337
is_a: CHEBI:38958

[Term]
id: CHEBI:35654
name: corynoxan
def: "An indole alkaloid fundamental parent that has formula C19H28N2." []
synonym: "corynoxan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H28N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXFSUTOLIGTJLJ-QXGSTGNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35653
name: corynan
def: "An indole alkaloid fundamental parent that has formula C19H26N2." []
synonym: "corynan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,12bS)-2,3-diethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine" RELATED [ChEBI:]
synonym: "C19H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRMJWKVAHZDIHE-DEYYWGMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:27776
name: geissospermine
alt_id: CHEBI:24203
alt_id: CHEBI:5284
def: "A indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage." []
synonym: "methyl (2R)-[(3aR,9S,11aS,11bS,12S,13aS,14S)-14-ethyl-2,3,11a,12,13,13a-hexahydro-11H,11bH-1,12-ethano[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl][(2R,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Geissospermine" EXACT [KEGG COMPOUND:]
synonym: "C40H48N4O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\\C1=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISDWYSGTYITCHG-OCNKQYNFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35653
is_a: CHEBI:38958

[Term]
id: CHEBI:5853
name: ibogamine
def: "An indole alkaloid fundamental parent that has formula C19H24N2." []
synonym: "Ibogamine" EXACT [KEGG COMPOUND:]
synonym: "ibogamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRLCVRYKAFDXKU-YGOSVGOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35644
name: eburnamenine
def: "An indole alkaloid fundamental parent that has formula C19H22N2." []
synonym: "eburnamenine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKTOXAGUZWAECL-RBUKOAKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35638
name: 18-oxayohimban
def: "An indole alkaloid fundamental parent that has formula C18H22N2O." []
synonym: "(4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine" RELATED [IUPAC:]
synonym: "oxayohimban" RELATED [IUPAC:]
synonym: "18-oxayohimban" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAGIJETXYAHUIP-AHIWAGSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:32185
name: tazettine
def: "An indole alkaloid fundamental parent that has formula C18H21NO5." []
synonym: "sekisanolin" RELATED [ChemIDplus:]
synonym: "sekisanoline" RELATED [ChemIDplus:]
synonym: "Sekisanin" RELATED [ChemIDplus:]
synonym: "Tazettine" EXACT [KEGG COMPOUND:]
synonym: "ungernine" RELATED [ChemIDplus:]
synonym: "tazettine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H21NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLWAQARRNQVEHD-PBZHRCKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:36312
name: sarpagan
def: "An indole alkaloid fundamental parent that has formula C19H22N2." []
synonym: "sarpagan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(C)[C@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYHCUPNFCQEQJQ-NDFCTVCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:36081
name: kopsan
def: "An indole alkaloid fundamental parent that has formula C20H24N2." []
synonym: "kopsan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14?,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLHICAHYXYIJFE-GELYPIRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35948
name: curan
def: "An indole alkaloid fundamental parent that has formula C19H26N2." []
synonym: "curan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNZUAMRYQXIWSR-RUAUHYFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35918
name: aspidofractinine
def: "An indole alkaloid fundamental parent that has formula C19H24N2." []
synonym: "aspidofractinine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIBZWCCWSCCFBB-MKCYZYCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35917
name: alstophyllan
def: "An indole alkaloid fundamental parent that has formula C21H26N2O." []
synonym: "alstophyllan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSTHOTMJAIHSME-RKOGWWSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35916
name: akuammilan
def: "An indole alkaloid fundamental parent that has formula C19H22N2." []
synonym: "akuammilan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12?,14-,17+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LASSIAMIDDUFEO-DYAADYKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:37673
name: ajmalan
alt_id: CHEBI:22274
alt_id: CHEBI:35913
def: "An indole alkaloid fundamental parent that has formula C20H26N2." []
synonym: "ajmalan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14?,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJONLKUQHMDAFG-PAPVJSBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:63167
name: raucaffrinoline
def: "An indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain." []
synonym: "(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate" RELATED [IUBMB:]
synonym: "(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIMPCXFLDSKALH-FXRWJBKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
relationship: has_parent_hydride CHEBI:37673

[Term]
id: CHEBI:63168
name: perakine
def: "An indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain." []
synonym: "(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-17-(acetyloxy)-21-methyl-18-norajmalan-19-al" RELATED [IUBMB:]
synonym: "(6S,8S,9R,10R,11aS,12aR)-9-formyl-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "raucaffrine" RELATED [IUBMB:]
synonym: "C21H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDXJMOGWONJRHL-FXRWJBKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
relationship: has_parent_hydride CHEBI:37673

[Term]
id: CHEBI:28462
name: ajmaline
alt_id: CHEBI:22275
alt_id: CHEBI:2525
alt_id: CHEBI:40717
def: "An ajmalan derivative having hydroxy substituents at the 17- and 21-positions." []
synonym: "(+)-Ajmaline" RELATED [ChemIDplus:]
synonym: "ajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ajmaline" EXACT [KEGG COMPOUND:]
synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58567
is_a: CHEBI:38958
relationship: has_parent_hydride CHEBI:37673

[Term]
id: CHEBI:35632
name: vincane
def: "An indole alkaloid fundamental parent that has formula C19H24N2." []
synonym: "vincane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYXFLLCQSGSEMS-MOPGFXCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:35631
name: yohimban
def: "A yohimban alkaloid that has formula C19H24N2." []
synonym: "deoxyohimbol" RELATED [ChemIDplus:]
synonym: "yohimban" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUPDIHMJFPDGMY-DEYYWGMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958
is_a: CHEBI:27358

[Term]
id: CHEBI:35637
name: 17-yohimbol
def: "A yohimban alkaloid that has formula C19H24N2O." []
synonym: "yohimban-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-YALINYFNSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35631
is_a: CHEBI:27358

[Term]
id: CHEBI:35636
name: 17alpha-yohimbol
def: "A 17-yohimbol that has formula C19H24N2O." []
synonym: "yohimban-17alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H24N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-NUXNZHGMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35637

[Term]
id: CHEBI:35633
name: yohimbic acid
def: "A yohimban alkaloid that has formula C20H24N2O3." []
synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "yohimbic acid" EXACT [ChemIDplus:]
synonym: "Yohimbinsaeure" RELATED [ChEBI:]
synonym: "yohimbinic acid" RELATED [ChemIDplus:]
synonym: "C20H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AADVZSXPNRLYLV-GKMXPDSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27358

[Term]
id: CHEBI:10093
name: yohimbine
def: "An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina." []
synonym: "(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Yohimbine" EXACT [KEGG COMPOUND:]
synonym: "(+)-yohimbine" RELATED [NIST Chemistry WebBook:]
synonym: "yohimbic acid methyl ester" RELATED [ChemIDplus:]
synonym: "quebrachine" RELATED [ChemIDplus:]
synonym: "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Yohimbin" RELATED [ChemIDplus:]
synonym: "Johimbin" RELATED [ChEBI:]
synonym: "aphrodine" RELATED [ChemIDplus:]
synonym: "corynine" RELATED [ChemIDplus:]
synonym: "Quebrachin" RELATED [ChemIDplus:]
synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48565

[Term]
id: CHEBI:35635
name: 17beta-yohimbol
def: "A 17-yohimbol that has formula C19H24N2O." []
synonym: "yohimban-17beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "epiyohimbol" RELATED [ChemIDplus:]
synonym: "C19H24N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-FLTUCWPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35637

[Term]
id: CHEBI:28572
name: rescinnamine
alt_id: CHEBI:8807
alt_id: CHEBI:26530
def: "An indole alkaloid that has formula C35H42N2O9." []
synonym: "Tsuruselpi S" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimethoxy cinnamoyl reserpate de methyl" RELATED [ChemIDplus:]
synonym: "3,4,5-Trimethoxycinnamoyl methyl reserpate" RELATED [ChemIDplus:]
synonym: "Rescinnamine" EXACT [KEGG COMPOUND:]
synonym: "C35H42N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35631
is_a: CHEBI:38958

[Term]
id: CHEBI:36379
name: tubulosan
def: "An indole alkaloid fundamental parent that has formula C27H33N3." []
synonym: "tubulosan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H33N3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/t18-,20-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIZBUQBFRLEIBW-LXFCCGDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:27375
name: vincaleukoblastine
alt_id: CHEBI:9983
alt_id: CHEBI:27287
alt_id: CHEBI:46447
def: "A vinca alkaloid that has formula C46H58N4O9." []
synonym: "vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:]
synonym: "VLB" RELATED [ChemIDplus:]
synonym: "Vinblastine" RELATED [KEGG COMPOUND:]
synonym: "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" RELATED [PDBeChem:]
synonym: "C46H58N4O9" RELATED FORMULA [ChEBI:]
synonym: "C46H58N4O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27288
is_a: CHEBI:38482

[Term]
id: CHEBI:28445
name: vincristine
alt_id: CHEBI:9987
alt_id: CHEBI:27289
def: "A vinca alkaloid that has formula C46H56N4O10." []
synonym: "22-oxovincaleukoblastine" EXACT IUPAC_NAME [IUPAC:]
synonym: "leurocristine" RELATED [ChemIDplus:]
synonym: "Vincristine" EXACT [KEGG COMPOUND:]
synonym: "22-Oxovincaleukoblastine" RELATED [KEGG COMPOUND:]
synonym: "C46H56N4O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:27375
is_a: CHEBI:27288

[Term]
id: CHEBI:36373
name: vindesine
synonym: "desacetylvinblastine amide" RELATED [ChemIDplus:]
synonym: "methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:]
synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:]
synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHJUWIANJFBDHT-KOTLKJBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27288

[Term]
id: CHEBI:36372
name: vobasan
def: "An indole alkaloid fundamental parent that has formula C20H26N2." []
synonym: "vobasan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXXKGILOHWFLII-WASXRUECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:10015
name: vobasine
def: "An indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position." []
synonym: "3-oxovobasan-17-oic acid, methyl ester" RELATED [ChemIDplus:]
synonym: "methyl 3-oxovobasan-17-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vobasine" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c([nH]c4ccccc34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYPMTMPLTVSOBU-WGRGEXIDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36372
is_a: CHEBI:38958

[Term]
id: CHEBI:36185
name: ergotaman
def: "An indole alkaloid fundamental parent that has formula C25H33N5O." []
synonym: "ergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H33N5O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDPQLCFGLBGHDF-IZKMSSHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:4823
name: ergosine
def: "An ergot alkaloid that has formula C30H37N5O5." []
synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ergosine" EXACT [KEGG COMPOUND:]
synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman" RELATED [IUPAC:]
synonym: "C30H37N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NESVMZOPWPCFAU-ZPRCMDFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:3181
name: bromocriptine
def: "An indole alkaloid that has formula C32H40BrN5O5." []
synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "bromocriptine" RELATED INN [ChemIDplus:]
synonym: "Bromocriptine" EXACT [KEGG COMPOUND:]
synonym: "bromocryptine" RELATED [IUPHAR:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman" RELATED [IUPAC:]
synonym: "2-bromo-alpha-ergocryptine" RELATED [Patent:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" RELATED [IUPAC:]
synonym: "bromocriptinum" RELATED INN [ChemIDplus:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-bromo-alpha-ergokryptin" RELATED [ChemIDplus:]
synonym: "2-bromo-alpha-ergokryptine" RELATED [ChemIDplus:]
synonym: "bromoergocriptine" RELATED [ChemIDplus:]
synonym: "C32H40BrN5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36185
is_a: CHEBI:38958

[Term]
id: CHEBI:4820
name: ergocornine
def: "Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid." []
synonym: "Ergocornine" EXACT [KEGG COMPOUND:]
synonym: "12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H39N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJYGDMFEEDNVBF-OGGGUQDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:59909
name: dihydroergocornine
def: "Ergocornine in which a single bond replaces the double bond between positions 9 and 10." []
synonym: "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-dihydroergocornine" RELATED [ChemIDplus:]
synonym: "C31H41N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SEALOBQTUQIVGU-QNIJNHAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:4821
name: ergocristine
alt_id: CHEBI:587000
def: "Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid." []
synonym: "Ergocristine" EXACT [KEGG COMPOUND:]
synonym: "ergocrystine" RELATED [NIST Chemistry WebBook:]
synonym: "5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergocristine" EXACT [ChEMBL:]
synonym: "C35H39N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEFIYUQVAZFDEE-MKTPKCENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:59912
name: dihydroergocristine
def: "Ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease." []
synonym: "9,10-dihydroergocristine" RELATED [ChEBI:]
synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHEC" RELATED [ChEBI:]
synonym: "C35H41N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEQITUUQPICUMR-HJPBWRTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:59919
name: dihydro-alpha-ergocryptine
def: "alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10." []
synonym: "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-dihydroergocryptine" RELATED [ChEBI:]
synonym: "9,10-dihydro-alpha-ergocryptine" RELATED [ChEBI:]
synonym: "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "C32H43N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBUNVLRHZGSROC-VTIMJTGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:59921
name: beta-ergocryptine
def: "alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine." []
synonym: "5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'alpha(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "C32H41N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYWXOXLDOMRDHW-CZMPXICPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:59925
name: dihydro-beta-ergocryptine
def: "beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10." []
synonym: "beta-dihydroergocryptine" RELATED [ChEBI:]
synonym: "(10alphaH)-5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-dihydro-beta-ergocryptine" RELATED [ChEBI:]
synonym: "C32H43N5O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBFXHXZNBNFPHV-CROXOCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:10276
name: alpha-ergocryptine
def: "Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine." []
synonym: "12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Ergocryptine" EXACT [KEGG COMPOUND:]
synonym: "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione" RELATED [ChemIDplus:]
synonym: "C32H41N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDOTUXAWKBPQJW-NSLWYYNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:38486
name: aspidospermidine
alt_id: CHEBI:35791
alt_id: CHEBI:22664
def: "An indole alkaloid fundamental parent that has formula C19H26N2." []
synonym: "aspidospermidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAAIPCQYJYPITK-NCXUSEDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:28463
name: aspidospermine
alt_id: CHEBI:22665
alt_id: CHEBI:2889
def: "An indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1." []
synonym: "1-Acetyl-17-methoxyaspidospermidine" RELATED [ChemIDplus:]
synonym: "(-)-Aspidospermine" RELATED [ChemIDplus:]
synonym: "1-(17-methoxyaspidospermidin-1-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aspidospermine" EXACT [KEGG COMPOUND:]
synonym: "C22H30N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARQOGCYMPUOVHK-ZHHKINOHSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38486
is_a: CHEBI:38958

[Term]
id: CHEBI:35946
name: formosanan
def: "An indole alkaloid fundamental parent that has formula C18H22N2O." []
synonym: "formosanan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H22N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSEMHSZOXZYLBH-IHETXDGRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:36282
name: lycorenan
def: "An indole alkaloid fundamental parent that has formula C15H17NO." []
synonym: "lycorenan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H17NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRHCMLXIWSVGT-RBSFLKMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:5623
name: harman
def: "An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1." []
synonym: "1-Methylnorharman" RELATED [ChemIDplus:]
synonym: "3-Methyl-4-carboline" RELATED [NIST Chemistry WebBook:]
synonym: "Aribine" RELATED [ChemIDplus:]
synonym: "1-methyl-9H-beta-carboline" RELATED [IUPAC:]
synonym: "Locuturin" RELATED [ChemIDplus:]
synonym: "L-methylpyridobindole" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyl-beta-carboline" RELATED [NIST Chemistry WebBook:]
synonym: "Locuturine" RELATED [ChemIDplus:]
synonym: "1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Loturine" RELATED [ChemIDplus:]
synonym: "Passiflorin" RELATED [ChemIDplus:]
synonym: "Aribin" RELATED [ChemIDplus:]
synonym: "C12H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nccc2c3ccccc3[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958
is_a: CHEBI:38482
is_a: CHEBI:61379

[Term]
id: CHEBI:28121
name: harmine
alt_id: CHEBI:5624
alt_id: CHEBI:24477
def: "A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7." []
synonym: "Telepathine" RELATED [ChemIDplus:]
synonym: "Banisterine" RELATED [ChemIDplus:]
synonym: "Yajeine" RELATED [ChemIDplus:]
synonym: "7-methoxy-1-methyl-9H-beta-carboline" RELATED [IUPAC:]
synonym: "Leucoharmine" RELATED [ChemIDplus:]
synonym: "6-Methoxyharman" RELATED [ChemIDplus:]
synonym: "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Yageine" RELATED [ChemIDplus:]
synonym: "Harmine" EXACT [KEGG COMPOUND:]
synonym: "C13H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2c(c1)[nH]c1c(C)nccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5623
is_a: CHEBI:61379

[Term]
id: CHEBI:27943
name: harmalol
alt_id: CHEBI:24476
alt_id: CHEBI:5622
def: "A harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond." []
synonym: "Harmidol" RELATED [ChemIDplus:]
synonym: "1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Harmolol" RELATED [ChemIDplus:]
synonym: "1-methyl-4,9-dihydro-3H-beta-carbolin-7-ol" RELATED [IUPAC:]
synonym: "Harmalol" EXACT [KEGG COMPOUND:]
synonym: "C12H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CC1=NCCc2c1[nH]c1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHVPEFQDYMMNSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5623
is_a: CHEBI:61379

[Term]
id: CHEBI:28172
name: harmaline
alt_id: CHEBI:24475
alt_id: CHEBI:5621
def: "A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond." []
synonym: "3,4-Dihydroharmine" RELATED [ChEBI:]
synonym: "O-Methylharmalol" RELATED [ChEBI:]
synonym: "Dihydroharmine" RELATED [ChEBI:]
synonym: "7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Armalin" RELATED [ChEBI:]
synonym: "Harmidine" RELATED [ChEBI:]
synonym: "7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline" RELATED [IUPAC:]
synonym: "Harmalol methyl ether" RELATED [ChEBI:]
synonym: "harmalin" RELATED [ChEBI:]
synonym: "Harmaline" EXACT [KEGG COMPOUND:]
synonym: "C13H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2c3CCN=C(C)c3[nH]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:5623
is_a: CHEBI:61379

[Term]
id: CHEBI:38513
name: indolizine alkaloid fundamental parent
synonym: "indolizine alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35646
name: galanthan
def: "An indolizine alkaloid fundamental parent that has formula C15H19N." []
synonym: "galanthan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H19N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDIONMUWHFYLPO-TUKIKUTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38513
is_a: CHEBI:38511

[Term]
id: CHEBI:3383
name: caranine
def: "An indolizidine alkaloid that has formula C16H17NO3." []
synonym: "2-deoxylycorine" RELATED [ChEBI:]
synonym: "9,10-methylenedioxygalanth-3(12)-en-1alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caranine" EXACT [KEGG COMPOUND:]
synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKYSLILSDJBMCU-DAXOMENPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38511
relationship: has_parent_hydride CHEBI:35646

[Term]
id: CHEBI:6601
name: lycorine
synonym: "Licorine" RELATED [ChemIDplus:]
synonym: "(-)-lycorine" RELATED [ChEBI:]
synonym: "Amarylline" RELATED [ChemIDplus:]
synonym: "Lycorine" EXACT [KEGG COMPOUND:]
synonym: "9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galanthidine" RELATED [ChemIDplus:]
synonym: "Narcissine" RELATED [ChemIDplus:]
synonym: "[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGVJWXAYKUHDOO-DANNLKNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38511
relationship: has_parent_hydride CHEBI:35646

[Term]
id: CHEBI:35645
name: erythrinan
def: "An indolizine alkaloid fundamental parent that has formula C16H21N." []
synonym: "erythrinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,13bS)-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline" RELATED [ChEBI:]
synonym: "C16H21N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PERYEAFHHZTAKL-HOCLYGCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38513
is_a: CHEBI:38511

[Term]
id: CHEBI:38514
name: quinoline alkaloid fundamental parent
synonym: "quinoline alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35933
name: cinchonan
def: "A quinoline alkaloid fundamental parent that has formula C19H22N2." []
synonym: "cinchonan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-YQQAZPJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26518
is_a: CHEBI:38514
is_a: CHEBI:51323
is_a: CHEBI:59137

[Term]
id: CHEBI:28593
name: quinidine
alt_id: CHEBI:8719
alt_id: CHEBI:597286
alt_id: CHEBI:355477
alt_id: CHEBI:26494
alt_id: CHEBI:604323
alt_id: CHEBI:595841
alt_id: CHEBI:529982
alt_id: CHEBI:127150
def: "A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy." []
synonym: "(8R,9S)-quinidine" RELATED [ChemIDplus:]
synonym: "Chinidin" RELATED [ChemIDplus:]
synonym: "chinidinum" RELATED [ChEBI:]
synonym: "beta-quinine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "(9S)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kinidin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "pitayine" RELATED [ChemIDplus:]
synonym: "Conchinin" RELATED [ChemIDplus:]
synonym: "conquinine" RELATED [ChemIDplus:]
synonym: "6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol" RELATED [NIST Chemistry WebBook:]
synonym: "quinidina" RELATED [ChEBI:]
synonym: "(+)-quinidine" RELATED [ChemIDplus:]
synonym: "Quinidine" EXACT [KEGG COMPOUND:]
synonym: "CIN-QUIN" RELATED [ChEMBL:]
synonym: "quinidine" EXACT [ChEMBL:]
synonym: "(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol" RELATED [ChEMBL:]
synonym: "(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol" RELATED [ChEMBL:]
synonym: "(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEMBL:]
synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C20H24N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35933
is_a: CHEBI:51323

[Term]
id: CHEBI:28582
name: cupreine
alt_id: CHEBI:3959
alt_id: CHEBI:23413
def: "A cinchona alkaloid that has formula C19H22N2O2." []
synonym: "6'-Hydroxycinchonidine" RELATED [ChemIDplus:]
synonym: "(9R)-cinchonan-6',9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cupreine" EXACT [KEGG COMPOUND:]
synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJFMSYZSFUWQPZ-MBZVMHRFSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35933
is_a: CHEBI:51323

[Term]
id: CHEBI:27509
name: cinchonine
alt_id: CHEBI:622763
alt_id: CHEBI:23241
alt_id: CHEBI:3704
def: "Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." []
synonym: "(8R,9S)-cinchonine" RELATED [ChemIDplus:]
synonym: "(+)-cinchonine" RELATED [ChEBI:]
synonym: "(9S)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cinchonine" RELATED [ChemIDplus:]
synonym: "(S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:]
synonym: "cinchonine" EXACT [ChEMBL:]
synonym: "Cinchonine" EXACT [KEGG COMPOUND:]
synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-QAMTZSDWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35933
is_a: CHEBI:51323
is_a: CHEBI:115155

[Term]
id: CHEBI:38515
name: isoquinoline alkaloid fundamental parent
synonym: "isoquinoline alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35649
name: morphinan
def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." []
synonym: "morphinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAXVFBXDYWQFN-XHSDSOJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418
is_a: CHEBI:38515

[Term]
id: CHEBI:17303
name: morphine
alt_id: CHEBI:25419
alt_id: CHEBI:44202
alt_id: CHEBI:7001
alt_id: CHEBI:14622
def: "A highly potent opiate analgesic psychoactive drug, morphine acts directly on the central nervous system (CNS) to relieve pain. Morphine has a high potential for addiction; tolerance and both physical and psychological dependence develop rapidly." []
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" RELATED [NIST Chemistry WebBook:]
synonym: "morphium" RELATED [ChemIDplus:]
synonym: "Morphin" RELATED [ChemIDplus:]
synonym: "morphinum" RELATED [ChemIDplus:]
synonym: "morfina" RELATED [ChEBI:]
synonym: "(-)-morphine" RELATED [ChemIDplus:]
synonym: "Morphia" RELATED [ChemIDplus:]
synonym: "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol" RELATED [ChemIDplus:]
synonym: "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol" RELATED [ChEBI:]
synonym: "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL" RELATED [PDBeChem:]
synonym: "Morphine" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
relationship: is_conjugate_base_of CHEBI:58097
is_a: CHEBI:25418

[Term]
id: CHEBI:16315
name: morphinone
alt_id: CHEBI:7004
alt_id: CHEBI:25420
alt_id: CHEBI:14623
def: "A morphinane alkaloid that has formula C17H17NO3." []
synonym: "Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morphinone" EXACT [KEGG COMPOUND:]
synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57728
is_a: CHEBI:25418

[Term]
id: CHEBI:27808
name: heroin
alt_id: CHEBI:24528
alt_id: CHEBI:5680
def: "A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses." []
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Diacetylmorphine" RELATED [ChemIDplus:]
synonym: "O,O'-Diacetylmorphine" RELATED [ChemIDplus:]
synonym: "Diacetylmorphine" RELATED [ChemIDplus:]
synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" RELATED [ChemIDplus:]
synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" RELATED [NIST Chemistry WebBook:]
synonym: "Diamorphine" RELATED [KEGG COMPOUND:]
synonym: "Heroin" EXACT [KEGG COMPOUND:]
synonym: "C21H23NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVGLGOZIDCSQPN-PVHGPHFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418

[Term]
id: CHEBI:16714
name: codeine
alt_id: CHEBI:3803
alt_id: CHEBI:14006
alt_id: CHEBI:23348
def: "Codeine is an alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties." []
synonym: "morphine monomethyl ether" RELATED [ChemIDplus:]
synonym: "O(3)-methylmorphine" RELATED [ChemIDplus:]
synonym: "codeine anhydrous" RELATED [DrugBank:]
synonym: "morphine 3-methyl ether" RELATED [ChemIDplus:]
synonym: "morphine-3-methyl ether" RELATED [ChemIDplus:]
synonym: "l-codeine" RELATED [ChemIDplus:]
synonym: "Codicept" RELATED BRAND_NAME [DrugBank:]
synonym: "Coducept" RELATED BRAND_NAME [DrugBank:]
synonym: "codeine" RELATED INN [ChEBI:]
synonym: "methylmorphine" RELATED [ChemIDplus:]
synonym: "codeine" RELATED INN [ChEBI:]
synonym: "Codein" RELATED [ChEBI:]
synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "codeina" RELATED INN [ChEBI:]
synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" RELATED [KEGG COMPOUND:]
synonym: "Codeine" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57871
is_a: CHEBI:38164
is_a: CHEBI:25418

[Term]
id: CHEBI:18399
name: codeinone
alt_id: CHEBI:23349
alt_id: CHEBI:2248
alt_id: CHEBI:14007
def: "An isoquinoline alkaloid that has formula C18H19NO3." []
synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [KEGG COMPOUND:]
synonym: "Codeinone" EXACT [KEGG COMPOUND:]
synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
relationship: is_conjugate_base_of CHEBI:58473

[Term]
id: CHEBI:17225
name: salutaridine
alt_id: CHEBI:26598
alt_id: CHEBI:9015
alt_id: CHEBI:15062
def: "A morphinane alkaloid that has formula C19H21NO4." []
synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinoacutine" RELATED [ChemIDplus:]
synonym: "Salutaridine" EXACT [KEGG COMPOUND:]
synonym: "5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one" RELATED [KEGG COMPOUND:]
synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35649
relationship: is_conjugate_base_of CHEBI:58061
is_a: CHEBI:25418

[Term]
id: CHEBI:26600
name: salutaridinol
def: "A morphinane alkaloid that has formula C19H23NO4." []
synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23NO4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-QWYDSHIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:18373
name: (7S)-salutaridinol
alt_id: CHEBI:1994
alt_id: CHEBI:26599
alt_id: CHEBI:15063
def: "A salutaridinol that has formula C19H23NO4." []
synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "salutaridinol-II" RELATED [ChEBI:]
synonym: "Salutaridinol" RELATED [KEGG COMPOUND:]
synonym: "5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol" RELATED [KEGG COMPOUND:]
synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58463
is_a: CHEBI:26600

[Term]
id: CHEBI:16184
name: 7-O-acetylsalutaridinol
alt_id: CHEBI:20777
alt_id: CHEBI:2279
alt_id: CHEBI:12253
def: "A morphinane alkaloid that has formula C21H25NO5." []
synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-O-acetylsalutaridinol" EXACT [ChEBI:]
synonym: "7-O-Acetylsalutaridinol" EXACT [KEGG COMPOUND:]
synonym: "Salutaridinol acetate" RELATED [KEGG COMPOUND:]
synonym: "C21H25NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57672
is_a: CHEBI:25418

[Term]
id: CHEBI:38103
name: (7R)-salutaridinol
def: "A salutaridinol that has formula C19H23NO4." []
synonym: "7-epi-salutaridinol" RELATED [ChEBI:]
synonym: "salutaridinol-I" RELATED [ChEBI:]
synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23NO4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-LPMFXHHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26600

[Term]
id: CHEBI:7510
name: neopinone
def: "The beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum." []
synonym: "3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neopinone" EXACT [KEGG COMPOUND:]
synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJVKMVSYTWPNGA-UUWFMWQGSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:25418
is_a: CHEBI:38164
relationship: is_conjugate_base_of CHEBI:59950

[Term]
id: CHEBI:7459
name: naloxone
synonym: "naloxonum" RELATED INN [DrugBank:]
synonym: "naloxona" RELATED INN [DrugBank:]
synonym: "3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Naloxone" EXACT [KEGG COMPOUND:]
synonym: "1-N-Allyl-14-hydroxynordihydromorphinone" RELATED [ChemIDplus:]
synonym: "17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one" RELATED [ChEBI:]
synonym: "naloxone" RELATED INN [ChemIDplus:]
synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:38164
is_a: CHEBI:25418

[Term]
id: CHEBI:5790
name: hydromorphone
def: "A morphinane alkaloid that has formula C17H19NO3." []
synonym: "hydromorphone" RELATED INN [WHO MedNet:]
synonym: "7,8-Dihydromorphinone" RELATED [ChemIDplus:]
synonym: "Dihydromorfinon" RELATED [ChemIDplus:]
synonym: "Idromorfone" RELATED [ChemIDplus:]
synonym: "hydromorphone" RELATED INN [ChemIDplus:]
synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-7,8-dihydro-6-oxomorphine" RELATED [ChemIDplus:]
synonym: "Hydromorphone" EXACT [KEGG COMPOUND:]
synonym: "hydromorphonum" RELATED INN [WHO MedNet:]
synonym: "(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "hidromorfona" RELATED INN [WHO MedNet:]
synonym: "Dimorphone" RELATED [ChemIDplus:]
synonym: "4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone" RELATED [ChemIDplus:]
synonym: "Dihydromorphinone" RELATED [ChemIDplus:]
synonym: "Hydromorfona" RELATED [ChemIDplus:]
synonym: "4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:7465
name: naltrexone
def: "A morphinane alkaloid that has formula C20H23NO4." []
synonym: "3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Cyclopropylmethylnoroxymorphone" RELATED [ChemIDplus:]
synonym: "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:]
synonym: "Naltrexone" EXACT [KEGG COMPOUND:]
synonym: "N-Cyclopropylmethyl-14-hydroxydihydromorphinone" RELATED [ChemIDplus:]
synonym: "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:]
synonym: "naltrexone" RELATED INN [ChemIDplus:]
synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:25418

[Term]
id: CHEBI:7454
name: nalbuphine
def: "An organic heteropentacyclic compound that has formula C21H27NO4." []
synonym: "nalbufina" RELATED INN [WHO MedNet:]
synonym: "N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol" RELATED [ChemIDplus:]
synonym: "nalbuphine" RELATED INN [WHO MedNet:]
synonym: "nalbuphinum" RELATED INN [WHO MedNet:]
synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalbuphine" EXACT [KEGG COMPOUND:]
synonym: "nalbuphine" RELATED INN [ChemIDplus:]
synonym: "C21H27NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:5779
name: hydrocodone
synonym: "hydrocodone" RELATED INN [ChemIDplus:]
synonym: "hidrocodona" RELATED INN [WHO MedNet:]
synonym: "Hydrocodone" EXACT [KEGG COMPOUND:]
synonym: "Hydrocone" RELATED [ChemIDplus:]
synonym: "Idrocodone" RELATED [ChemIDplus:]
synonym: "hydrocodone" RELATED INN [WHO MedNet:]
synonym: "4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "Hydrocodon" RELATED [ChemIDplus:]
synonym: "Dihydrocodeinone" RELATED [KEGG COMPOUND:]
synonym: "hydrocodonum" RELATED INN [WHO MedNet:]
synonym: "Hydroconum" RELATED [ChemIDplus:]
synonym: "(-)-Dihydrocodeinone" RELATED [ChemIDplus:]
synonym: "Dihydrocodeinone" RELATED [ChemIDplus:]
synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:7852
name: oxycodone
synonym: "Dihydroxycodeinone" RELATED [ChemIDplus:]
synonym: "oxycodone" RELATED INN [WHO MedNet:]
synonym: "Dihydro-14-hydroxycodeinone" RELATED [ChemIDplus:]
synonym: "Dihydrohydroxycodeinone" RELATED [ChemIDplus:]
synonym: "oxicodona" RELATED INN [WHO MedNet:]
synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxycodone" EXACT [KEGG COMPOUND:]
synonym: "(-)-14-Hydroxydihydrocodeinone" RELATED [ChemIDplus:]
synonym: "oxycodonum" RELATED INN [WHO MedNet:]
synonym: "4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "oxycodone" RELATED INN [ChemIDplus:]
synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:]
synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:35647
name: hasubanan
def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." []
synonym: "hasubanan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKWPQIQYRNOTMT-CVEARBPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:24921

[Term]
id: CHEBI:35643
name: aporphine
def: "An isoquinoline alkaloid fundamental parent that has formula C17H17N." []
synonym: "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" RELATED [IUPAC:]
synonym: "aporphine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCc2cccc3-c4ccccc4CC1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZKUYNBAFQJRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:38515

[Term]
id: CHEBI:48538
name: apomorphine
synonym: "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [IUPAC:]
synonym: "(-)-10,11-dihydroxyaporphine" RELATED [ChemIDplus:]
synonym: "Apomorphin" RELATED [ChEBI:]
synonym: "R-(-)-apomorphine" RELATED [ChemIDplus:]
synonym: "apomorphine" EXACT [IUPHAR:]
synonym: "6abeta-aporphine-10,11-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [NIST Chemistry WebBook:]
synonym: "[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35643
is_a: CHEBI:24921

[Term]
id: CHEBI:6066
name: isothebaine
def: "An isoquinoline alkaloid that has formula C19H21NO3." []
synonym: "2,11-Dimethoxy-1-hydroxyaporphine" RELATED [ChemIDplus:]
synonym: "(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isothebaine" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxy-2,11-dimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxy-2,11-dimethoxyaporphine" RELATED [ChemIDplus:]
synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQCOQZNIQLKGTN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
relationship: has_parent_hydride CHEBI:35643

[Term]
id: CHEBI:36327
name: tubocuraran
def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." []
synonym: "tubocuraran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYUGMJOCKSHVAU-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:22750
is_a: CHEBI:26901

[Term]
id: CHEBI:9774
name: tubocurarine
def: "A benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare." []
synonym: "(+)-tubocurarine" RELATED [ChemIDplus:]
synonym: "d-tubocurarine" RELATED [ChEBI:]
synonym: "Tubocurarin" RELATED [ChemIDplus:]
synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tubocurarine" EXACT [KEGG COMPOUND:]
synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium" RELATED [ChemIDplus:]
synonym: "C37H41N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36327
is_a: CHEBI:22750

[Term]
id: CHEBI:31958
name: pancracine
def: "An isoquinoline alkaloid fundamental parent that has formula C16H17NO4." []
synonym: "pancracine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pancracine" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKZMYBLUKAMPKM-XUXIUFHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:38515

[Term]
id: CHEBI:8886
name: rodiasine
def: "An isoquinoline alkaloid fundamental parent that has formula C38H42N2O6." []
synonym: "rodiasine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rodiasine" EXACT [KEGG COMPOUND:]
synonym: "C38H42N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIQZXOFBXJICTD-IHLOFXLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515

[Term]
id: CHEBI:36323
name: oxyacanthan
def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." []
synonym: "oxyacanthan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZSYZRMPLNZZJS-IHLOFXLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515

[Term]
id: CHEBI:35611
name: berbine
def: "A berberine alkaloid that has formula C17H17N." []
synonym: "5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:]
synonym: "berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C2Cc3ccccc3CN12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754
is_a: CHEBI:38515

[Term]
id: CHEBI:50400
name: alpha-berbine
alt_id: CHEBI:11055
alt_id: CHEBI:411
alt_id: CHEBI:35612
alt_id: CHEBI:18764
def: "A berbine that has formula C17H17N." []
synonym: "(S)-7,8,13,14-Tetrahydroprotoberberine" RELATED [KEGG COMPOUND:]
synonym: "13aalpha-berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:]
synonym: "berbine" RELATED [ChemIDplus:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35611

[Term]
id: CHEBI:35614
name: beta-berbine
def: "A berbine that has formula C17H17N." []
synonym: "13abeta-berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35611

[Term]
id: CHEBI:36380
name: emetan
def: "An isoquinoline alkaloid fundamental parent that has formula C25H32N2." []
synonym: "emetan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H32N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSQYVPHTTWSOHG-CKBKHPSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:24921

[Term]
id: CHEBI:4781
name: emetine
def: "A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions." []
synonym: "6',7',10,11-tetramethoxyemetan" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephaeline methyl ether" RELATED [ChemIDplus:]
synonym: "Emetine" EXACT [KEGG COMPOUND:]
synonym: "methyl cephaeline" RELATED [ChemIDplus:]
synonym: "Emetin" RELATED [ChemIDplus:]
synonym: "C29H40N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUVVAXYIELKVAI-CKBKHPSWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36380
is_a: CHEBI:61692

[Term]
id: CHEBI:4780
name: emetamine
def: "A pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline." []
synonym: "6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Emetamine" EXACT [KEGG COMPOUND:]
synonym: "C29H36N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBYXEBXZARTUSS-HMHJJOSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61692

[Term]
id: CHEBI:3533
name: cephaeline
def: "A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions." []
synonym: "7',10,11-trimethoxyemetan-6'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephaelin" RELATED [ChemIDplus:]
synonym: "Cephaeline" EXACT [KEGG COMPOUND:]
synonym: "C28H38N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTGZHCFJNDAHEN-OZEXIGSWSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36380
is_a: CHEBI:61692

[Term]
id: CHEBI:36057
name: crinan
def: "An isoquinoline alkaloid fundamental parent that has formula C16H19NO2." []
synonym: "crinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTBHTKZYHPDQSN-HZPDHXFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:24921

[Term]
id: CHEBI:38516
name: steroid alkaloid fundamental parent
synonym: "steroid alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35655
name: conanine
def: "A steroid alkaloid fundamental parent that has formula C22H37N." []
synonym: "conanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H37N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICKQFGPZAUSMPE-PFKVMXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38516
is_a: CHEBI:35341

[Term]
id: CHEBI:27965
name: conessine
alt_id: CHEBI:23369
alt_id: CHEBI:3853
def: "A steroid that has formula C24H40N2." []
synonym: "Conessinum" RELATED [ChemIDplus:]
synonym: "N,N-dimethylcon-5-enin-3beta-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neriine" RELATED [ChemIDplus:]
synonym: "Roquessine" RELATED [ChemIDplus:]
synonym: "Conessine" EXACT [KEGG COMPOUND:]
synonym: "C24H40N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPLGAQQQNWMVMM-MYAJQUOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:35651
name: cevane
def: "A steroid alkaloid fundamental parent that has formula C27H45N." []
synonym: "(22S,25S)-5beta-cevanine" RELATED [ChEBI:]
synonym: "cevane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRTNBDIOACKBEA-AABZRHAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38516
is_a: CHEBI:35341

[Term]
id: CHEBI:35652
name: cevine
def: "A steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents." []
synonym: "sabadinine" RELATED [ChemIDplus:]
synonym: "cevine" EXACT [ChemIDplus:]
synonym: "Cevin" RELATED [ChemIDplus:]
synonym: "4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:]
synonym: "4alpha,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H43NO8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZHXYVMEVBEFAL-CXZGUCMRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35651
is_a: CHEBI:35341

[Term]
id: CHEBI:28051
name: veratridine
alt_id: CHEBI:9952
alt_id: CHEBI:27281
def: "A steroid that has formula C36H51NO11." []
synonym: "veratridin" RELATED [ChEBI:]
synonym: "4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Veratrine" RELATED [ChemIDplus:]
synonym: "Veratridine" EXACT [KEGG COMPOUND:]
synonym: "C36H51NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVECELJHCSPHKY-YFUMOZOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:36324
name: samandarine
def: "A steroid alkaloid fundamental parent that has formula C19H31NO2." []
synonym: "1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol" RELATED [JCBN:]
synonym: "samandarine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H31NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJCSQOSWSRPBOU-XTXNWKRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38516

[Term]
id: CHEBI:36189
name: spirosolane
def: "A steroid alkaloid fundamental parent that has formula C27H45NO." []
synonym: "tomatanine" RELATED [CBN:]
synonym: "spirosolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOZCINYDCJVLDW-YOGGMVBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35624
is_a: CHEBI:38516
is_a: CHEBI:35341
is_a: CHEBI:22315

[Term]
id: CHEBI:36196
name: tomatidane
def: "A spirosolane that has formula C27H45NO." []
synonym: "(22S,25S)-spirosolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(22S,25S)-tomatanine" RELATED [CBN:]
synonym: "C27H45NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOZCINYDCJVLDW-LWXZRZDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36189

[Term]
id: CHEBI:28374
name: solanidine
alt_id: CHEBI:26720
alt_id: CHEBI:9187
def: "A steroid alkaloid fundamental parent that has formula C27H43NO." []
synonym: "solanid-5-en-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(3beta)-solanid-5-en-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "Solanidine" EXACT [KEGG COMPOUND:]
synonym: "C27H43NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38516
is_a: CHEBI:35341
is_a: CHEBI:22315

[Term]
id: CHEBI:38525
name: terpene alkaloid fundamental parent
synonym: "terpene alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38526
name: quinolizidine alkaloid fundamental parent
synonym: "quinolizidine alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:28827
name: sparteine
alt_id: CHEBI:26730
alt_id: CHEBI:117
def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." []
synonym: "(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:]
synonym: "6beta,7alpha,9alpha,11alpha-pachycarpine" RELATED [NIST Chemistry WebBook:]
synonym: "lupinidine" RELATED [ChemIDplus:]
synonym: "l-sparteine" RELATED [ChemIDplus:]
synonym: "[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [NIST Chemistry WebBook:]
synonym: "sparteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sparteine" EXACT [KEGG COMPOUND:]
synonym: "(-)-Sparteine" RELATED [KEGG COMPOUND:]
synonym: "C15H26N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLRCCWJSBJZJBV-ZQDZILKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515
is_a: CHEBI:38526

[Term]
id: CHEBI:29130
name: 2,3-didehydrosparteine
def: "A quinolizidine alkaloid obtained by formal dehydrogenation at the 2,3-position of sparteine." []
synonym: "(7S,7aR,14R,14aS)-1,3,4,7,7a,8,9,13,14,14a-decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:]
synonym: "2,3-didehydrosparteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydrosparteine" RELATED [ChemIDplus:]
synonym: "C15H24N2" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/t12-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWKNRAAXVUYXAH-XQLPTFJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515

[Term]
id: CHEBI:35648
name: matridine
def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." []
synonym: "matridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UENROKUHQFYYJA-YJNKXOJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515
is_a: CHEBI:38526

[Term]
id: CHEBI:35639
name: lycopodane
def: "A quinolizidine alkaloid fundamental parent that has formula C15H25N." []
synonym: "lycopodane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H25N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEUSZYFSAZZUMH-YJNKXOJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515
is_a: CHEBI:38526

[Term]
id: CHEBI:6597
name: lycopodine
def: "A quinolizidine alkaloid that has formula C16H25NO." []
synonym: "Lycopodine" EXACT [KEGG COMPOUND:]
synonym: "(15R)-15-methyllycopodan-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H25NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCN3CCC[C@]4([H])C(=O)C[C@@H]1C[C@@H](C)C[C@]234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCZFSDNVXODRAJ-JTTNIQEDSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35639
is_a: CHEBI:26515

[Term]
id: CHEBI:2433
name: acrifoline
def: "A quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group." []
synonym: "Acrifoline" EXACT [KEGG COMPOUND:]
synonym: "(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKDOONPOQHRNLY-DVAKLYJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515

[Term]
id: CHEBI:36286
name: ormosanine
def: "A quinolizidine alkaloid fundamental parent that has formula C20H35N3." []
synonym: "ormosanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35N3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUKCLPPRYNXRAF-VTYCOLDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38526
is_a: CHEBI:26515

[Term]
id: CHEBI:36285
name: nupharidine
def: "A quinolizidine alkaloid fundamental parent that has formula C15H23NO2." []
synonym: "nupharidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HISDAJRMKAJROU-PTNZTPPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38526
is_a: CHEBI:26515

[Term]
id: CHEBI:36283
name: lythran
def: "A quinolizidine alkaloid fundamental parent that has formula C24H27NO." []
synonym: "lythran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H27NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\\C=C/CO2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTRZJAQTFNGSJM-BDFAEJNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38526
is_a: CHEBI:26515

[Term]
id: CHEBI:38527
name: benzazepine alkaloid fundamental parent
synonym: "benzazepine alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:36325
name: rheadan
def: "A benzazepine alkaloid that has formula C17H17NO." []
synonym: "rheadan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/t16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNCWDNRLFCEIRN-IAGOWNOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:3540
name: cephalotaxine
def: "A benzazepine alkaloid that has formula C18H21NO4." []
synonym: "Cephalotaxine" EXACT [KEGG COMPOUND:]
synonym: "cephalotaxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMNCVRSYJBNGLD-KURKYZTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:42944
name: galanthamine
alt_id: CHEBI:5264
alt_id: CHEBI:42935
def: "A benzazepine alkaloid that has formula C17H21NO3." []
synonym: "Galanthamine" EXACT [KEGG COMPOUND:]
synonym: "Galantamine" RELATED [KEGG COMPOUND:]
synonym: "galanthamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-GALANTHAMINE" RELATED [PDBeChem:]
synonym: "C17H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:38528
name: pyridine alkaloid fundamental parent
synonym: "pyridine alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35934
name: evonine
def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." []
synonym: "evonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H43NO17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMIAGCONYJPMDY-MCLCTUEFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26416
is_a: CHEBI:38528

[Term]
id: CHEBI:35947
name: evonimine
def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." []
synonym: "evonimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H43NO17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFMYKKJPSVFBKJ-BGOPWFHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38528
is_a: CHEBI:26416

[Term]
id: CHEBI:38529
name: piperidine alkaloid fundamental parent
synonym: "piperidine alkaloid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:36374
name: veratraman
def: "A piperidine alkaloid fundamental parent that has formula C27H43N." []
synonym: "veratraman" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H43N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INQCTYQIXKBOAE-HVZOBAMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:38529

[Term]
id: CHEBI:9951
name: veratramine
def: "A piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions." []
synonym: "(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,23beta)-14,15,16,17-tetradehydroveratraman-3,23-diol" RELATED [ChemIDplus:]
synonym: "Veratramine" EXACT [KEGG COMPOUND:]
synonym: "C27H39NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(NC[C@@H](C)C[C@H]1O)[C@@H](C)c1ccc2c(C[C@@]3([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]32C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36374
is_a: CHEBI:26147

[Term]
id: CHEBI:36284
name: lythranidine
def: "A piperidine alkaloid fundamental parent that has formula C26H35NO4." []
synonym: "lythranidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H35NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMHNVGKPQLKSHM-CZYKHXBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:38529

[Term]
id: CHEBI:35508
name: steroid fundamental parent
synonym: "steroid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:35341

[Term]
id: CHEBI:35509
name: androstane
def: "A steroid fundamental parent that has formula C19H32." []
synonym: "androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-FZFXZXLVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:28859
name: 5alpha-androstane
alt_id: CHEBI:20638
alt_id: CHEBI:2712
def: "An androstane that has formula C19H32." []
synonym: "5alpha-androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha-Androstane" EXACT [KEGG COMPOUND:]
synonym: "Androstane" RELATED [KEGG COMPOUND:]
synonym: "C19H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-UGCZWRCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35509

[Term]
id: CHEBI:521033
name: dutasteride
def: "Finasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland." []
synonym: "alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide" RELATED [ChemIDplus:]
synonym: "(5alpha,17beta)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:]
synonym: "N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H30F6N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35726
relationship: has_parent_hydride CHEBI:28859

[Term]
id: CHEBI:20659
name: 5beta-androstane
def: "An androstane that has formula C19H32." []
synonym: "5beta-androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-DYKIIFRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35509

[Term]
id: CHEBI:37925
name: androst-16-ene
def: "A steroid comprising androstane having a C=C double bond at the 16(17)-position." []
synonym: "androst-16-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Androstene" RELATED [ChemIDplus:]
synonym: "C19H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXQOQNROJJFYCJ-FZFXZXLVSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35509
is_a: CHEBI:35341

[Term]
id: CHEBI:37927
name: 5alpha-androst-16-ene
def: "An androst-16-ene that has formula C19H30." []
synonym: "C19H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXQOQNROJJFYCJ-UGCZWRCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37925

[Term]
id: CHEBI:50402
name: androstanoid
synonym: "androstanoids" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:35509
is_a: CHEBI:35341

[Term]
id: CHEBI:35512
name: ergostane
def: "A steroid fundamental parent that has formula C28H50." []
synonym: "ergostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-ADGVWNIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20652
name: 5alpha-ergostane
def: "An ergostane that has formula C28H50." []
synonym: "5alpha-ergostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergostane" RELATED [ChemIDplus:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-WTPIMUJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35512

[Term]
id: CHEBI:20669
name: 5beta-ergostane
def: "An ergostane that has formula C28H50." []
synonym: "5beta-ergostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-XRWQUZPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35512

[Term]
id: CHEBI:50403
name: ergostanoid
synonym: "ergostanoids" RELATED [CBN:]
relationship: has_parent_hydride CHEBI:35512
is_a: CHEBI:35341

[Term]
id: CHEBI:35516
name: cholestane
def: "A steroid fundamental parent that has formula C27H48." []
synonym: "cholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-LDHZKLTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:35515
name: 5alpha-cholestane
def: "A cholestane that has formula C27H48." []
synonym: "alpha-cholestane" RELATED [NIST Chemistry WebBook:]
synonym: "(5alpha)-cholestane" RELATED [NIST Chemistry WebBook:]
synonym: "5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-XWLABEFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35516

[Term]
id: CHEBI:35865
name: 5alpha-cholest-7-ene
def: "A cholest-7-ene that has formula C27H46." []
synonym: "5alpha-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-VPANYUCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23178
relationship: has_parent_hydride CHEBI:35515

[Term]
id: CHEBI:27634
name: 5,6alpha-epoxy-5alpha-cholestane
alt_id: CHEBI:2004
alt_id: CHEBI:20517
def: "The epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6." []
synonym: "5,6alpha-epoxy-5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6beta-Epoxy-5alpha-cholestane" RELATED [KEGG COMPOUND:]
synonym: "C27H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFSRAVBTAGBIM-UXWTYBCRSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:32955

[Term]
id: CHEBI:35517
name: 5beta-cholestane
def: "A cholestane that has formula C27H48." []
synonym: "(5beta)-cholestane" RELATED [ChEBI:]
synonym: "pseudocholestane" RELATED [NIST Chemistry WebBook:]
synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "coprostane" RELATED [NIST Chemistry WebBook:]
synonym: "beta-cholestane" RELATED [NIST Chemistry WebBook:]
synonym: "C27H48" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-CJPSHIORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35516

[Term]
id: CHEBI:35866
name: 5beta-cholest-7-ene
def: "A cholest-7-ene that has formula C27H46." []
synonym: "5beta-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-DMIXWWBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23178
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:28033
name: 5,6beta-epoxy-5beta-cholestane
alt_id: CHEBI:20518
alt_id: CHEBI:2005
def: "The epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6." []
synonym: "(5beta,6beta)-5,6-epoxycholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJFSRAVBTAGBIM-NBGJRJMZSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:32955

[Term]
id: CHEBI:50401
name: cholestanoid
synonym: "cholestanoids" RELATED [ChEBI:]
is_a: CHEBI:35341
relationship: has_parent_hydride CHEBI:35516

[Term]
id: CHEBI:28810
name: cholest-5-ene
alt_id: CHEBI:23174
alt_id: CHEBI:23175
alt_id: CHEBI:2045
def: "A cholestanoid that has formula C27H46." []
synonym: "cholest-5-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholest-5-ene" EXACT [KEGG COMPOUND:]
synonym: "5-Cholestene" RELATED [KEGG COMPOUND:]
synonym: "C27H46" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTGDZMYNKLTSKC-HKQCOZBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50401

[Term]
id: CHEBI:23178
name: cholest-7-ene
def: "A cholestanoid that has formula C27H46." []
synonym: "cholest-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-WUHSCZTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50401

[Term]
id: CHEBI:50404
name: lipoprotein cholesterol
def: "Cholesterol esters and free cholesterol which are contained in or bound to lipoproteins." []
is_a: CHEBI:50401

[Term]
id: CHEBI:47773
name: very-low-density lipoprotein cholesterol
def: "Cholesterol esters and free cholesterol which are contained in or bound to very low density lipoproteins (VLDL)." []
synonym: "pre-beta-lipoprotein cholesterol" RELATED [ChEBI:]
synonym: "VLDL cholesterol" RELATED [ChEBI:]
synonym: "VLDL-C" RELATED [ChEBI:]
is_a: CHEBI:50404

[Term]
id: CHEBI:47774
name: low-density lipoprotein cholesterol
def: "Cholesterol esters and free cholesterol which are contained in or bound to low-density lipoproteins (LDL)." []
synonym: "beta-lipoprotein cholesterol" RELATED [ChEBI:]
synonym: "LDL-C" RELATED [ChEBI:]
synonym: "LDL cholesterol" RELATED [ChEBI:]
is_a: CHEBI:50404

[Term]
id: CHEBI:47775
name: high-density lipoprotein cholesterol
def: "Cholesterol esters and free cholesterol which are contained in or bound to high-density lipoproteins (HDL)." []
synonym: "HDL-C" RELATED [ChEBI:]
synonym: "alpha-lipoprotein cholesterol" RELATED [ChEBI:]
synonym: "HDL cholesterol" RELATED [ChEBI:]
is_a: CHEBI:50404

[Term]
id: CHEBI:50420
name: bile alcohol
is_a: CHEBI:50401

[Term]
id: CHEBI:50421
name: cyprinol
def: "A bile alcohol that has formula C27H48O5." []
synonym: "cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-VKYZUIDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50420

[Term]
id: CHEBI:50422
name: 5alpha-cyprinol
def: "A cyprinol that has formula C27H48O5." []
synonym: "5alpha-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5alpha-cholestane" RELATED [ChEBI:]
synonym: "C27H48O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-BBBUMGABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50421

[Term]
id: CHEBI:52591
name: bile alcohol glucuronide
def: "A glucuronic acid compound having a bile alcohol substituent at the anomeric position." []
synonym: "bile alcohol glucuronides" RELATED [ChEBI:]
synonym: "bile alcohol glucosiduronic acid" RELATED [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)C(O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:50401
is_a: CHEBI:26763

[Term]
id: CHEBI:35518
name: campestane
def: "A steroid fundamental parent that has formula C28H50." []
synonym: "campestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-SULSJXDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20640
name: 5alpha-campestane
def: "A campestane that has formula C28H50." []
synonym: "5alpha-campestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-5alpha-ergostane" RELATED [IUPAC:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-IOIYRQMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35518

[Term]
id: CHEBI:20662
name: 5beta-campestane
def: "A campestane that has formula C28H50." []
synonym: "5beta-campestane" EXACT [IUPAC:]
synonym: "(24R)-5beta-ergostane" RELATED [IUPAC:]
synonym: "C28H50" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-WNWGVQQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35518

[Term]
id: CHEBI:8386
name: pregnane
def: "A steroid fundamental parent that has formula C21H36." []
synonym: "pregnane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-WZBAXQLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20656
name: 5alpha-pregnane
def: "A pregnane that has formula C21H36." []
synonym: "allopregnane" RELATED [ChemIDplus:]
synonym: "5alpha-pregnane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-GCOKGBOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8386
is_a: CHEBI:61313

[Term]
id: CHEBI:20674
name: 5beta-pregnane
def: "A pregnane that has formula C21H36." []
synonym: "5beta-pregnane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-NUNROCCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8386
is_a: CHEBI:61313

[Term]
id: CHEBI:35519
name: cholane
def: "A steroid fundamental parent that has formula C24H42." []
synonym: "cholane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-BRPMRXRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20642
name: 5alpha-cholane
def: "A cholane that has formula C24H42." []
synonym: "5alpha-cholane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-VVVZRFTHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35519

[Term]
id: CHEBI:20664
name: 5beta-cholane
def: "A cholane that has formula C24H42." []
synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-OBUPQJQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35519

[Term]
id: CHEBI:36078
name: cholanoid
alt_id: CHEBI:50419
alt_id: CHEBI:22867
synonym: "bile acids and derivatives" RELATED [LIPID MAPS:]
synonym: "cholanoids" RELATED [ChEBI:]
relationship: has_parent_hydride CHEBI:35519
is_a: CHEBI:35341

[Term]
id: CHEBI:36249
name: bile acid conjugate
def: "A glycine or taurine amide of a bile acid." []
synonym: "bile acid conjugates" RELATED [ChEBI:]
is_a: CHEBI:36078

[Term]
id: CHEBI:36255
name: bile acid glycine conjugate
def: "Amide of a bile acid with glycine." []
synonym: "bile acid glycine conjugates" RELATED [ChEBI:]
is_a: CHEBI:36249

[Term]
id: CHEBI:36252
name: glycochenodeoxycholate
alt_id: CHEBI:58664
alt_id: CHEBI:59452
def: "Conjugate base of glycochenodeoxycholic acid." []
synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H42NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36274
is_a: CHEBI:36255

[Term]
id: CHEBI:23966
name: estrane
def: "A steroid fundamental parent that has formula C18H30." []
synonym: "oestrane" RELATED [JCBN:]
synonym: "estrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oestran" RELATED [ChEBI:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-MHJRRCNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20653
name: 5alpha-estrane
def: "An estrane that has formula C18H30." []
synonym: "5alpha-estrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5alpha-oestrane" RELATED [JCBN:]
synonym: "5alpha-Oestran" RELATED [ChEBI:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-SUMCQTLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23966

[Term]
id: CHEBI:20670
name: 5beta-estrane
def: "An estrane that has formula C18H30." []
synonym: "5beta-oestrane" RELATED [JCBN:]
synonym: "5beta-estrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Oestran" RELATED [ChEBI:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-ARAZSQDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23966

[Term]
id: CHEBI:26773
name: stigmastane
def: "A steroid fundamental parent that has formula C29H52." []
synonym: "stigmastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-LWQAOISPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20658
name: 5alpha-stigmastane
def: "A stigmastane that has formula C29H52." []
synonym: "5alpha-stigmastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-OWDZWQNUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26773

[Term]
id: CHEBI:20676
name: 5beta-stigmastane
def: "A stigmastane that has formula C29H52." []
synonym: "5beta-stigmastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-LKHYOGBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26773

[Term]
id: CHEBI:18575
name: (3beta,24R,24'R)-fucosterol epoxide
def: "An epoxide that has formula C29H48O2." []
synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:]
synonym: "(24R,28R)-24,28-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:]
synonym: "C29H48O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:26773

[Term]
id: CHEBI:26211
name: poriferastane
def: "A steroid fundamental parent that has formula C29H52." []
synonym: "poriferastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-UNOJTMJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20655
name: 5alpha-poriferastane
def: "A poriferastane that has formula C29H52." []
synonym: "5alpha-poriferastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-OHWAHKCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26211

[Term]
id: CHEBI:20673
name: 5beta-poriferastane
def: "A poriferastane that has formula C29H52." []
synonym: "5beta-poriferastane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-XWEDIQBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26211

[Term]
id: CHEBI:24424
name: gorgostane
def: "A steroid fundamental parent that has formula C30H52." []
synonym: "gorgostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-YTJYYLLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20654
name: 5alpha-gorgostane
def: "A gorgostane that has formula C30H52." []
synonym: "5alpha-gorgostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-NPISUSDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24424

[Term]
id: CHEBI:20672
name: 5beta-gorgostane
def: "A gorgostane that has formula C30H52." []
synonym: "5beta-gorgostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-DICBMRKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24424

[Term]
id: CHEBI:35528
name: gonane
def: "A steroid fundamental parent that has formula C17H28." []
synonym: "gonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC[C@@]1([H])[C@]1([H])CCC3CCCC[C@]3([H])[C@@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-CTBOZYAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:35525
name: 5alpha-gonane
def: "A gonane that has formula C17H28." []
synonym: "5alpha-gonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-YTLBIWTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35528

[Term]
id: CHEBI:35527
name: 5beta-gonane
def: "A gonane that has formula C17H28." []
synonym: "5beta-gonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-ROIMOXLHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35528

[Term]
id: CHEBI:24130
name: furostan
def: "A steroid fundamental parent that has formula C27H46O." []
synonym: "furostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-ACOCQKODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20671
name: 5beta-furostan
def: "A furostan that has formula C27H46O." []
synonym: "5beta-furostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-HWCWPYSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24130

[Term]
id: CHEBI:35534
name: 5alpha-furostan
def: "A furostan that has formula C27H46O." []
synonym: "5alpha-furostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H46O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-IJOMSEEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24130

[Term]
id: CHEBI:26745
name: spirostan
def: "A steroid fundamental parent that has formula C27H44O2." []
synonym: "spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-LHVCHFHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35508

[Term]
id: CHEBI:20675
name: 5beta-spirostan
def: "A spirostan that has formula C27H44O2." []
synonym: "5beta-spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-XPCNEENDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26745

[Term]
id: CHEBI:26606
name: sapogenin
def: "Any of the aglycon moieties of saponins; they may be steroids or triterpenes." []
synonym: "sapogenins" RELATED [ChEBI:]
synonym: "sapogenin" EXACT [ChEBI:]
is_a: CHEBI:20675

[Term]
id: CHEBI:28933
name: (25R)-5beta-spirostan-3beta-ol
alt_id: CHEBI:18536
alt_id: CHEBI:9174
def: "A sapogenin that has formula C27H44O3." []
synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT [ChEBI:]
synonym: "Smilagenin" RELATED [KEGG COMPOUND:]
synonym: "(25R)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMBQZIIUCVWOCD-UQHLGXRBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26606

[Term]
id: CHEBI:2513
name: agavoside A
def: "A sapogenin glycoside that has formula C33H52O9." []
synonym: "Agavoside A" EXACT [KEGG COMPOUND:]
synonym: "(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agavosid A" RELATED [ChemIDplus:]
synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVCUAFIUMZCPGV-RGIGLGGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26605

[Term]
id: CHEBI:15578
name: (25S)-5beta-spirostan-3beta-ol
alt_id: CHEBI:178
alt_id: CHEBI:10854
alt_id: CHEBI:18537
def: "A sapogenin that has formula C27H44O3." []
synonym: "(3beta,5beta,25S)-spirostan-3-ol" RELATED [ChemIDplus:]
synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Parigenin" RELATED [ChemIDplus:]
synonym: "Sarsasapogenin" RELATED [KEGG COMPOUND:]
synonym: "(25S)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT [ChEBI:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMBQZIIUCVWOCD-WWASVFFGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26606

[Term]
id: CHEBI:15579
name: (25S)-5beta-spirostan-3beta-yl beta-D-glucoside
alt_id: CHEBI:10855
alt_id: CHEBI:18538
alt_id: CHEBI:179
def: "A sterol 3-beta-D-glucoside that has formula C33H54O8." []
synonym: "(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C33H54O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNEIIZNXGCIAAL-TXUJEBAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37424

[Term]
id: CHEBI:35370
name: (25R)-5beta-spirostan-1beta,3alpha-diol
def: "A sapogenin that has formula C27H44O4." []
synonym: "(25R)-5beta-spirostane-1beta,3alpha-diol" RELATED [ChEBI:]
synonym: "(25R)-5beta-spirostan-1beta,3alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCLLSOCDVMFDSK-FQXYYZOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26606

[Term]
id: CHEBI:15574
name: nuatigenin
alt_id: CHEBI:18529
alt_id: CHEBI:10850
alt_id: CHEBI:57419
alt_id: CHEBI:7646
alt_id: CHEBI:174
def: "A sapogenin that has formula C27H42O4." []
synonym: "(22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" RELATED [ChEBI:]
synonym: "nuatigenin" EXACT [UniProt:]
synonym: "Nuatigenin" EXACT [KEGG COMPOUND:]
synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:]
synonym: "C27H42O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NELZMZLNTYWIPD-MLBSDYKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26606

[Term]
id: CHEBI:15575
name: nuatigenin 3-beta-D-glucopyranoside
alt_id: CHEBI:18530
alt_id: CHEBI:57420
alt_id: CHEBI:10851
alt_id: CHEBI:175
def: "A sapogenin glycoside that has formula C33H52O9." []
synonym: "(20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "nuatigenin 3-beta-D-glucopyranoside" EXACT [UniProt:]
synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QJEQHVALLZCTGC-HPNIRRCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:26605

[Term]
id: CHEBI:26605
name: sapogenin glycoside
synonym: "sapogenin glycoside" EXACT [ChEBI:]
synonym: "sapogenin glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:35535
name: (25R)-5beta-spirostan
def: "A 5beta-spirostan that has formula C27H44O2." []
synonym: "(25R)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-TYGTVKRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20675

[Term]
id: CHEBI:35537
name: (25S)-5beta-spirostan
def: "A 5beta-spirostan that has formula C27H44O2." []
synonym: "(25S)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-LTJXREHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20675

[Term]
id: CHEBI:35538
name: 5alpha-spirostan
def: "A spirostan that has formula C27H44O2." []
synonym: "5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-JCKOLVSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26745

[Term]
id: CHEBI:35539
name: (25R)-5alpha-spirostan
def: "A 5alpha-spirostan that has formula C27H44O2." []
synonym: "(25R)-5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H44O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-PDWAGFGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35538

[Term]
id: CHEBI:35662
name: terpenoid fundamental parent
synonym: "terpenoid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507

[Term]
id: CHEBI:35707
name: trichothecane
def: "A terpenoid fundamental parent that has formula C15H26O." []
synonym: "(2R,7R,9S,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.0(2,7)]dodecane" RELATED [IUPAC:]
synonym: "trichothecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]1(C)CCC(C)C[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h10-13H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZGCNPIQWCRGSF-PSHIPCJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662

[Term]
id: CHEBI:36506
name: picrasane
def: "A terpenoid fundamental parent that has formula C20H34O." []
synonym: "picrasane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKTUNHQVVRTGNO-XYQAPHKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662

[Term]
id: CHEBI:36548
name: podocarpane
def: "A terpenoid fundamental parent that has formula C17H30." []
synonym: "podocarpane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aR,4bS,8aR,10aS)-1,1,4a-trimethyltetradecahydrophenanthrene" RELATED [IUPAC:]
synonym: "C17H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEWMDAWVOVKZEQ-WBTNSWJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35662

[Term]
id: CHEBI:35794
name: tetrapyrrole fundamental parent
synonym: "tetrapyrrole fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:26932

[Term]
id: CHEBI:8337
name: porphyrin
def: "A tetrapyrrole fundamental parent that has formula C20H14N4." []
synonym: "porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "21H,23H-Porphin" RELATED [NIST Chemistry WebBook:]
synonym: "21H,23H-porphine" RELATED [NIST Chemistry WebBook:]
synonym: "porphine" RELATED [ChemIDplus:]
synonym: "Porphyrin" EXACT [KEGG COMPOUND:]
synonym: "C20H14N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C20H14N4" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKCAIXNGYQCCAL-CEVVSZFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26214
is_a: CHEBI:35794

[Term]
id: CHEBI:33221
name: corrin
def: "A tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12." []
synonym: "corrine" RELATED [IUPAC:]
synonym: "Korrin" RELATED [ChEBI:]
synonym: "corrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "corrina" RELATED [IUPAC:]
synonym: "Crn" RELATED [CBN:]
synonym: "C19H22N4" RELATED FORMULA [ChEBI:]
synonym: "C1C\\C2=C\\C3=N\\C(CC3)=C/C3=N/C(CC3)=C\\C3=NC(CC3)C1N2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUPRCGRRQUZFAB-DEGKJRJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23392
is_a: CHEBI:35794

[Term]
id: CHEBI:35799
name: bilin
synonym: "Bilin" EXACT [ChEBI:]
synonym: "bilin" EXACT [JCBN:]
synonym: "biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "bilatriene" RELATED [ChEBI:]
synonym: "C19H14N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:22869

[Term]
id: CHEBI:35797
name: 21H-bilin
def: "A bilin that has formula C19H14N4." []
synonym: "21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "21H-Bilin" EXACT [ChEBI:]
synonym: "C19H14N4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(=CC2=NC(C=C2)=CC2=NC(C=C2)=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMSRNSXLYBWBIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35799

[Term]
id: CHEBI:35798
name: 22H-bilin
def: "A bilin that has formula C19H14N4." []
synonym: "22H-Bilin" EXACT [ChEBI:]
synonym: "22H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H14N4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(=CC2=NC(C=C2)=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPRBOEHFGAHFGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35799

[Term]
id: CHEBI:34921
name: phthalocyanine
def: "A tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen." []
synonym: "Phthalocyanin" RELATED [ChEBI:]
synonym: "Phthalocyanine" EXACT [KEGG COMPOUND:]
synonym: "ftalocianina" RELATED [ChEBI:]
synonym: "phthalocyanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "29H,31H-Phthalocyanine" RELATED [KEGG COMPOUND:]
synonym: "Phthalozyanin" RELATED [ChEBI:]
synonym: "Pigment blue 16" RELATED [KEGG COMPOUND:]
synonym: "C32H18N8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEQIEDJGQAUEQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:51580

[Term]
id: CHEBI:26213
name: porphyrinogen
def: "A calixpyrrole that has formula C20H20N4." []
synonym: "porphyrinogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "calix[4]pyrrole" RELATED [ChEBI:]
synonym: "C20H20N4" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCRBUDCZLSQJPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:36321
is_a: CHEBI:51388

[Term]
id: CHEBI:36303
name: chlorin
def: "A tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin." []
synonym: "chlorin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydro-21H,23H-porphine" RELATED [ChemIDplus:]
synonym: "C20H16N4" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SURLGNKAQXKNSP-DBLYXWCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:33910

[Term]
id: CHEBI:36304
name: bacteriochlorin
def: "A tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another." []
synonym: "bacteriochlorin" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8,17,18-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18N4" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHPNXACHQYJJJS-CEVVSZFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:52581

[Term]
id: CHEBI:33222
name: corrole
def: "A tetrapyrrole fundamental parent that is the octadehydro drivative of corrin." []
synonym: "corrole" EXACT [CBN:]
synonym: "octadehydrocorrin" RELATED [CBN:]
synonym: "C19H14N4" RELATED FORMULA [ChEBI:]
synonym: "c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYNARWYQOUZXDY-MXCYJBDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23393
is_a: CHEBI:35794

[Term]
id: CHEBI:36305
name: bilane
def: "A linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5." []
synonym: "5,10,15,22,23,24-hexahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "bilinogen" RELATED [JCBN:]
synonym: "tetrapyrrolotrismethane" RELATED [ChEBI:]
synonym: "bilane" EXACT [JCBN:]
synonym: "C19H20N4" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXMKEYXDFDKKIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35794
is_a: CHEBI:22866

[Term]
id: CHEBI:52583
name: isobacteriochlorin
def: "A member of the isobacteriochlorins that has formula C20H18N4." []
synonym: "2,3,7,8-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobacteriochlorin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18N4" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWBFDXIBOYYUPH-DBLYXWCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52582
is_a: CHEBI:35794

[Term]
id: CHEBI:36095
name: flavonoid fundamental parent
synonym: "flavonoid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:47916

[Term]
id: CHEBI:36121
name: flavylium
def: "A flavonoid fundamental parent that has formula C15H11O." []
synonym: "2-phenylchromenylium" RELATED [IUPAC:]
synonym: "flavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc2ccccc2[o+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36095
relationship: has_parent_hydride CHEBI:36114

[Term]
id: CHEBI:38671
name: flavanoid fundamental parent
synonym: "flavanoid fundamental parents" RELATED [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:38672

[Term]
id: CHEBI:36099
name: neoflavan
def: "A neoflavanoid that has formula C15H14O." []
synonym: "neoflavan" EXACT [IUPAC:]
synonym: "4-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1CC(c2ccccc2)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFEQKJXHQOTTKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38671
is_a: CHEBI:62744

[Term]
id: CHEBI:38740
name: isoflavan
alt_id: CHEBI:24891
alt_id: CHEBI:36098
def: "A flavanoid fundamental parent that has formula C15H14O." []
synonym: "3-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoflavan" EXACT [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2CC1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38671
is_a: CHEBI:38673

[Term]
id: CHEBI:36101
name: (R)-isoflavan
def: "An isoflavan that has formula C15H14O." []
synonym: "(3R)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2C[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38740

[Term]
id: CHEBI:36100
name: (S)-isoflavan
def: "An isoflavan that has formula C15H14O." []
synonym: "(3S)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2C[C@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38740

[Term]
id: CHEBI:38691
name: flavan
alt_id: CHEBI:36097
alt_id: CHEBI:24039
def: "A flavanoid fundamental parent that has formula C15H14O." []
synonym: "2-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [ChemIDplus:]
synonym: "2-Phenylchroman" RELATED [ChemIDplus:]
synonym: "flavan" EXACT [NIST Chemistry WebBook:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2OC1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38671
is_a: CHEBI:38672

[Term]
id: CHEBI:36102
name: (2R)-flavan
def: "A flavan that has formula C15H14O." []
synonym: "(2R)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2O[C@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38691

[Term]
id: CHEBI:36105
name: (2R)-flavanone
def: "A flavanone that has formula C15H12O2." []
synonym: "(2R)-2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED [ChEBI:]
synonym: "C15H12O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C[C@@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5070
relationship: has_parent_hydride CHEBI:36102

[Term]
id: CHEBI:48020
name: (2R)-7-hydroxyflavanone
def: "A 7-hydroxyflavanone that has formula C15H12O3." []
synonym: "(2R)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34483

[Term]
id: CHEBI:36103
name: (2S)-flavan
def: "A flavan that has formula C15H14O." []
synonym: "(2S)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2O[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38691

[Term]
id: CHEBI:15606
name: (2S)-flavanone
alt_id: CHEBI:18547
alt_id: CHEBI:188
alt_id: CHEBI:10868
alt_id: CHEBI:18549
def: "A flavanone that has formula C15H12O2." []
synonym: "(2S)-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-Flavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36103
is_a: CHEBI:5070

[Term]
id: CHEBI:41888
name: (2S)-7-hydroxyflavanone
def: "A 7-hydroxyflavanone that has formula C15H12O3." []
synonym: "(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-HYDROXY-2-PHENYL-CHROMAN-4-ONE" RELATED [PDBeChem:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34483

[Term]
id: CHEBI:5070
name: flavanone
def: "A flavanoid that consists of flavan bearing an oxo substituent at position 4." []
synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenylchroman-4-one" RELATED [ChEBI:]
synonym: "2,3-Dihydroflavone" RELATED [KEGG COMPOUND:]
synonym: "2-phenyl-4-chromanone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Flavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC(Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28863
relationship: has_parent_hydride CHEBI:38691

[Term]
id: CHEBI:35552
name: heterocyclic organic fundamental parent
synonym: "organic heterocyclic fundamental parents" RELATED [ChEBI:]
synonym: "heterocyclic organic fundamental parents" RELATED [ChEBI:]
synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterocyclic fundamental parent" RELATED [ChEBI:]
is_a: CHEBI:33245

[Term]
id: CHEBI:35571
name: mancude organic heterocyclic parent
synonym: "mancude-ring organic heterocyclic parents" RELATED [ChEBI:]
synonym: "mancude organic heterocyclic parents" RELATED [ChEBI:]
is_a: CHEBI:35573
is_a: CHEBI:35552

[Term]
id: CHEBI:35555
name: mancude organic heteromonocyclic parent
synonym: "mancude organic heteromonocyclic parents" RELATED [ChEBI:]
synonym: "mancude-ring organic heteromonocyclic parents" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:35571

[Term]
id: CHEBI:16069
name: 1H-imidazole
alt_id: CHEBI:24772
alt_id: CHEBI:5872
def: "Imidazole tautomer which has the migrating hydrogen at position 1." []
synonym: "imidazole" RELATED [IUPAC:]
synonym: "1,3-diaza-2,4-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-vinyleneformamidine" RELATED [NIST Chemistry WebBook:]
synonym: "iminazole" RELATED [ChemIDplus:]
synonym: "Imidazol" RELATED [ChEBI:]
synonym: "Him" RELATED [IUPAC:]
synonym: "N,N'-1,2-ethenediylmethanimidamide" RELATED [NIST Chemistry WebBook:]
synonym: "miazole" RELATED [ChemIDplus:]
synonym: "1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrro[b]monazole" RELATED [ChemIDplus:]
synonym: "IMD" RELATED [ChemIDplus:]
synonym: "1,3-diazole" RELATED [ChEBI:]
synonym: "Glyoxaline" RELATED [KEGG COMPOUND:]
synonym: "Imidazole" RELATED [KEGG COMPOUND:]
synonym: "1,3-Diazole" RELATED [KEGG COMPOUND:]
synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
relationship: is_conjugate_acid_of CHEBI:30366
relationship: is_conjugate_base_of CHEBI:50059
is_a: CHEBI:14434
is_a: CHEBI:24780

[Term]
id: CHEBI:50052
name: imidazolyl group
synonym: "1H-imidazolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:50053
name: imidazol-1-yl group
synonym: "1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-imidazolyl group" RELATED [ChEBI:]
synonym: "N-imidazole group" RELATED [ChEBI:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50052

[Term]
id: CHEBI:50054
name: imidazol-2-yl group
synonym: "1H-imidazol-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50052

[Term]
id: CHEBI:50055
name: imidazol-5-yl group
synonym: "1H-imidazol-5-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50052

[Term]
id: CHEBI:50056
name: imidazol-4-yl group
synonym: "1H-imidazol-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50052

[Term]
id: CHEBI:35556
name: pyrrole
def: "A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers." []
synonym: "pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:26455
is_a: CHEBI:38179

[Term]
id: CHEBI:19203
name: 1H-pyrrole
def: "A tautomer of pyrrole that has the double bonds at positions 2 and 4." []
synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus:]
synonym: "monopyrrole" RELATED [ChemIDplus:]
synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "divinylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "divinyleneimine" RELATED [ChemIDplus:]
synonym: "pyrrole" RELATED [ChemIDplus:]
synonym: "Pyrrol" RELATED [NIST Chemistry WebBook:]
synonym: "imidole" RELATED [ChemIDplus:]
synonym: "C4H5N" RELATED FORMULA [ChEBI:]
synonym: "c1cc[nH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35556

[Term]
id: CHEBI:51424
name: 1H-pyrrolediyl group
synonym: "1H-pyrrolediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:51425
name: pyrrole-2,5-diyl group
synonym: "1H-pyrrole-2,5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51424

[Term]
id: CHEBI:51388
name: calixpyrrole
def: "A macrocycle composed of pyrrole-2,5-diyl groups linked by methylene groups. The number of pyrrole-2,5-diyl units in the macrocycle is denoted by the \"n\" in calix[n]pyrrole name." []
synonym: "calix[n]pyrrole" RELATED [ChEBI:]
synonym: "calix[n]pyrroles" RELATED [ChEBI:]
synonym: "calixpyrroles" RELATED [ChEBI:]
is_a: CHEBI:51389

[Term]
id: CHEBI:51391
name: calix[6]pyrrole
def: "A calixpyrrole that has formula C30H30N6." []
synonym: "31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H30N6" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc(Cc7ccc1[nH]7)[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPZNEJMSDXKLNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51388

[Term]
id: CHEBI:51393
name: meso-dodecamethylcalix[6]pyrrole
def: "A substituted calixpyrrole that has formula C42H54N6." []
synonym: "2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H54N6" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H54N6/c1-37(2)25-13-15-27(43-25)38(3,4)29-17-19-31(45-29)40(7,8)33-21-23-35(47-33)42(11,12)36-24-22-34(48-36)41(9,10)32-20-18-30(46-32)39(5,6)28-16-14-26(37)44-28/h13-24,43-48H,1-12H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVMQSTYLYYBMCU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51392
relationship: has_parent_hydride CHEBI:51391

[Term]
id: CHEBI:51395
name: calix[5]pyrrole
def: "A calixpyrrole that has formula C25H25N5." []
synonym: "26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H25N5" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10,26-30H,11-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAVTUVNWIBPJKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51388

[Term]
id: CHEBI:51394
name: beta-decafluoro-meso-decamethylcalix[5]pyrrole
def: "A substituted calixpyrrole that has formula C35H35F10N5." []
synonym: "4,5,9,10,14,15,19,20,24,25-decafluoro-2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H35F10N5" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c1c(F)c2F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35F10N5/c1-31(2)21-11(36)13(38)23(46-21)32(3,4)25-15(40)17(42)27(48-25)34(7,8)29-19(44)20(45)30(50-29)35(9,10)28-18(43)16(41)26(49-28)33(5,6)24-14(39)12(37)22(31)47-24/h46-50H,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJRVKYBCGFVFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51392
relationship: has_parent_hydride CHEBI:51395

[Term]
id: CHEBI:51390
name: meso-decamethylcalix[5]pyrrole
def: "A substituted calixpyrrole that has formula C35H45N5." []
synonym: "2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H45N5" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIWWNKNNHBQHEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51392
relationship: has_parent_hydride CHEBI:51395

[Term]
id: CHEBI:51426
name: pyrrole-3,4-diyl group
synonym: "1H-pyrrole-3,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51424

[Term]
id: CHEBI:35557
name: 3H-pyrrole
def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4." []
synonym: "3H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CN=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXIKDBJPBRMXBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35556

[Term]
id: CHEBI:35558
name: 2H-pyrrole
def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3." []
synonym: "2H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZIBVTUXIVIFGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35556

[Term]
id: CHEBI:51647
name: pyrrolyl group
def: "A group derived from pyrrole by removal of a hydrogen atom." []
synonym: "1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:51648
name: 2-pyrrolyl group
synonym: "2-pyrrolyl" RELATED [IUPAC:]
synonym: "1H-pyrrol-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51647

[Term]
id: CHEBI:51651
name: 1-pyrrolyl group
synonym: "-NC4H4" RELATED [ChEBI:]
synonym: "N-pyrrole group" RELATED [ChEBI:]
synonym: "1-pyrrolyl" RELATED [IUPAC:]
synonym: "N-pyrrolyl group" RELATED [ChEBI:]
synonym: "1H-pyrrol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51647

[Term]
id: CHEBI:51649
name: 3-pyrrolyl group
synonym: "H-pyrrol-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-pyrrolyl" RELATED [IUPAC:]
synonym: "C4H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51647

[Term]
id: CHEBI:51748
name: eta(5)-pyrrolyl group
synonym: "eta(5)-1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-azacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51747
is_a: CHEBI:51647

[Term]
id: CHEBI:16227
name: pyridine
alt_id: CHEBI:8662
alt_id: CHEBI:26415
alt_id: CHEBI:14974
def: "The parent compound of the pyridines, comprising a benzene core in which one -CH group is replaced by a nitrogen atom." []
synonym: "pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "py" RELATED [IUPAC:]
synonym: "Pyridine" EXACT [KEGG COMPOUND:]
synonym: "Azabenzene" RELATED [KEGG COMPOUND:]
synonym: "C5H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:50893
is_a: CHEBI:26421

[Term]
id: CHEBI:35559
name: furan
alt_id: CHEBI:34767
alt_id: CHEBI:30855
def: "A monocyclic heteroarene that has formula C4H4O." []
synonym: "Furan" EXACT [KEGG COMPOUND:]
synonym: "furan" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxole" RELATED [NIST Chemistry WebBook:]
synonym: "furane" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4O" RELATED FORMULA [ChEBI:]
synonym: "c1ccoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:24129
is_a: CHEBI:38179

[Term]
id: CHEBI:24131
name: furyl group
synonym: "furanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:19586
name: 2-furyl group
synonym: "2-furyl" RELATED [IUPAC:]
synonym: "furan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-furanyl" RELATED [ChEBI:]
synonym: "C4H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24131

[Term]
id: CHEBI:20025
name: 3-furyl group
synonym: "3-furanyl" RELATED [ChEBI:]
synonym: "furan-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-furyl" RELATED [IUPAC:]
synonym: "C4H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24131

[Term]
id: CHEBI:51427
name: furandiyl group
synonym: "furandiyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:51428
name: furan-2,5-diyl group
synonym: "furan-2,5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51427

[Term]
id: CHEBI:51404
name: calixfuran
def: "A macrocycle composed of furan-2,5-diyl groups linked by methylene groups. The number of furan-2,5-diyl units in the macrocycle is denoted by the \"n\" in calix[n]furan name." []
synonym: "calix[n]furans" RELATED [ChEBI:]
synonym: "calix[n]furan" RELATED [ChEBI:]
is_a: CHEBI:51405

[Term]
id: CHEBI:51406
name: calix[5]furan
def: "A calixfuran that has formula C25H20O5." []
synonym: "26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H20O5" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1o6)o5)o4)o3)o2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H20O5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10H,11-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBHWNHCXSQNAKB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51404

[Term]
id: CHEBI:51409
name: beta-decaethylcalix[5]furan
def: "A substituted calixfuran that has formula C45H60O5." []
synonym: "4,5,9,10,14,15,19,20,24,25-decaethyl-26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H60O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60O5/c1-11-26-27(12-2)37-22-39-30(15-5)31(16-6)41(48-39)24-43-34(19-9)35(20-10)45(50-43)25-44-33(18-8)32(17-7)42(49-44)23-40-29(14-4)28(13-3)38(47-40)21-36(26)46-37/h11-25H2,1-10H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFZNHBLUOGSJBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51408
relationship: has_parent_hydride CHEBI:51406

[Term]
id: CHEBI:51407
name: calix[4]furan
def: "A calixfuran that has formula C20H16O4." []
synonym: "21,22,23,24-tetraoxaporphyrinogen" RELATED [ChEBI:]
synonym: "21,22,23,24-tetraoxapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),3,5,8,10,13,15,18-octaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H16O4" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1o5)o4)o3)o2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16O4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8H,9-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFSWIAPTBBGRDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51404

[Term]
id: CHEBI:51429
name: furan-3,4-diyl group
synonym: "furan-3,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51427

[Term]
id: CHEBI:30857
name: selenophene
def: "A five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes." []
synonym: "selenophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4Se" RELATED FORMULA [ChEBI:]
synonym: "c1cc[se]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38416

[Term]
id: CHEBI:30858
name: tellurophene
def: "A five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes." []
synonym: "tellurophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4Te" RELATED FORMULA [ChEBI:]
synonym: "c1cc[te]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TULWUZJYDBGXMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38415

[Term]
id: CHEBI:30856
name: thiophene
def: "A monocyclic heteroarene that has formula C4H4S." []
synonym: "thiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiofuran" RELATED [NIST Chemistry WebBook:]
synonym: "Thiophen" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4S" RELATED FORMULA [ChEBI:]
synonym: "c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:26961
is_a: CHEBI:38179

[Term]
id: CHEBI:37991
name: thienyl group
synonym: "thiophenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thienyl" RELATED [IUPAC:]
synonym: "C4H3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:35849
name: 2-thienyl group
synonym: "thiophen-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophene-2-yl" RELATED [ChEBI:]
synonym: "2-thienyl" RELATED [IUPAC:]
synonym: "C4H3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37991

[Term]
id: CHEBI:37992
name: 3-thienyl group
synonym: "thiophene-3-yl" RELATED [ChEBI:]
synonym: "thiophen-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-thienyl" RELATED [IUPAC:]
synonym: "C4H3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37991

[Term]
id: CHEBI:35594
name: pyran
synonym: "pyran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:26407

[Term]
id: CHEBI:35592
name: 2H-pyran
def: "A pyran that has formula C5H6O." []
synonym: "2H-pyran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O" RELATED FORMULA [ChEBI:]
synonym: "C1OC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGADZUXDNSDTHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35594

[Term]
id: CHEBI:35593
name: 4H-pyran
def: "A pyran that has formula C5H6O." []
synonym: "4H-pyran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O" RELATED FORMULA [ChEBI:]
synonym: "C1C=COC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRUWJENAYHTDQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35594

[Term]
id: CHEBI:35595
name: isoxazole
def: "A member of the isoxazoles that has formula C3H3NO." []
synonym: "1-oxa-2-azacyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "isoxazole" EXACT [ChemIDplus:]
synonym: "1,2-oxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "isooxazole" RELATED [NIST Chemistry WebBook:]
synonym: "C3H3NO" RELATED FORMULA [ChEBI:]
synonym: "c1cnoc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:55373

[Term]
id: CHEBI:35597
name: 1,3-oxazole
def: "A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3." []
synonym: "1,3-oxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxazole" RELATED [ChemIDplus:]
synonym: "C3H3NO" RELATED FORMULA [ChEBI:]
synonym: "c1cocn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:46812

[Term]
id: CHEBI:35598
name: tetrazole
synonym: "tetrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:35689
is_a: CHEBI:38179
is_a: CHEBI:50893

[Term]
id: CHEBI:33193
name: 1H-tetrazole
def: "A tetrazole that has formula CH2N4." []
synonym: "1H-tetrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraazacyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "CH2N4" RELATED FORMULA [ChEBI:]
synonym: "c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35598

[Term]
id: CHEBI:33194
name: 2H-tetrazole
def: "A tetrazole that has formula CH2N4." []
synonym: "2H-tetrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2N4" RELATED FORMULA [ChEBI:]
synonym: "c1nn[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35598

[Term]
id: CHEBI:35599
name: 5H-tetrazole
def: "A tetrazole that has formula CH2N4." []
synonym: "5H-tetrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2N4" RELATED FORMULA [ChEBI:]
synonym: "C1N=NN=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N4/c1-2-4-5-3-1/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFRRALWXTFSAEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35598

[Term]
id: CHEBI:43732
name: thiazole
alt_id: CHEBI:43728
alt_id: CHEBI:30637
def: "A monocyclic heteroarene that has formula C3H3NS." []
synonym: "THIAZOLE" EXACT [PDBeChem:]
synonym: "1,3-thiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "tz" RELATED [IUPAC:]
synonym: "thiazole" EXACT [IUPAC:]
synonym: "C3H3NS" RELATED FORMULA [ChEBI:]
synonym: "c1cscn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38418
is_a: CHEBI:38179

[Term]
id: CHEBI:35600
name: isothiazole
def: "A 1,2-thiazole that has formula C3H3NS." []
synonym: "1,2-thiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "isothiazole" EXACT [NIST Chemistry WebBook:]
synonym: "C3H3NS" RELATED FORMULA [ChEBI:]
synonym: "c1cnsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLTPDFXIESTBQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:48902

[Term]
id: CHEBI:36120
name: pyrylium
def: "A member of the pyryliums that has formula C5H5O." []
synonym: "pyrylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O" RELATED FORMULA [ChEBI:]
synonym: "c1cc[o+]cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVIICGIFSIBFOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:59657

[Term]
id: CHEBI:37177
name: arsole
def: "Any tautomer of the cyclic organoarsenic chemical compound with formula C4H5As, whose structure is isoelectronic to that of pyrrole except that an As atom is substituted for N." []
synonym: "arsole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5As" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38414

[Term]
id: CHEBI:33131
name: 1H-arsole
def: "That one of the three tautomers of arsole that has the double bonds at positions 2 and 4." []
synonym: "1H-arsole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5As" RELATED FORMULA [ChEBI:]
synonym: "[AsH]1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXHAKHHKDBVHPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37177

[Term]
id: CHEBI:37178
name: 2H-arsole
def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 3." []
synonym: "2H-arsole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5As" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=[As]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSEACDQJKJPNJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37177

[Term]
id: CHEBI:37179
name: 3H-arsole
def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 4." []
synonym: "3H-arsole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5As" RELATED FORMULA [ChEBI:]
synonym: "C1C=C[As]=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOPPANRSKRFKTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37177

[Term]
id: CHEBI:38056
name: triazine
def: "Any of three isomers generated by replacing three of the carbon atoms of benzene with nitrogen atoms." []
synonym: "triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triazin" RELATED [ChEBI:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38102
is_a: CHEBI:38179
is_a: CHEBI:50893

[Term]
id: CHEBI:30259
name: 1,3,5-triazine
def: "A triazine that has formula C3H3N3." []
synonym: "sym-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "s-triazine" RELATED [ChemIDplus:]
synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1ncncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38056
is_a: CHEBI:26588

[Term]
id: CHEBI:38057
name: 1,2,4-triazine
def: "A triazine that has formula C3H3N3." []
synonym: "as-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cnncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYADHXFMURLYQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38056
is_a: CHEBI:39410

[Term]
id: CHEBI:38058
name: 1,2,3-triazine
def: "A triazine that has formula C3H3N3." []
synonym: "1,2,3-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-triazabenzene" RELATED [ChemIDplus:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cnnnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYEUMXHLPRZUAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38056

[Term]
id: CHEBI:14973
name: pyrazole
def: "Five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2; or any of its derivatives." []
synonym: "pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrazol" RELATED [ChEBI:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:26410
is_a: CHEBI:38179

[Term]
id: CHEBI:38595
name: 3H-pyrazole
def: "A pyrazole that has formula C3H4N2." []
synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "3H-Pyrazol" RELATED [ChEBI:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=CN=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEEPVUMBLJVOEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14973

[Term]
id: CHEBI:17241
name: 1H-pyrazole
alt_id: CHEBI:8658
alt_id: CHEBI:45151
alt_id: CHEBI:26408
def: "A pyrazole that has formula C3H4N2." []
synonym: "1H-Pyrazol" RELATED [ChEBI:]
synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hpz" RELATED [IUPAC:]
synonym: "pyrazole" RELATED [UniProt:]
synonym: "1,2-Diazole" RELATED [KEGG COMPOUND:]
synonym: "Pyrazole" RELATED [KEGG COMPOUND:]
synonym: "PYRAZOLE" RELATED [PDBeChem:]
synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cn[nH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14973
relationship: is_conjugate_acid_of CHEBI:30367
relationship: is_conjugate_base_of CHEBI:33140

[Term]
id: CHEBI:5011
name: fenpyroximate
def: "A pyrazole acaricide that has formula C24H27N3O4." []
synonym: "t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate" RELATED [ChemIDplus:]
synonym: "tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fenpyroximate" EXACT [KEGG COMPOUND:]
synonym: "C24H27N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc1ccc(cc1)C(=O)OC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYJNOYZRYGDPNH-MFKUBSTISA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17241
is_a: CHEBI:38602

[Term]
id: CHEBI:5141
name: fomepizole
def: "A 1H-pyrazole that has formula C4H6N2." []
synonym: "fomepizole" RELATED INN [DrugBank:]
synonym: "fomepizolum" RELATED INN [DrugBank:]
synonym: "4-Methylpyrazole" RELATED [KEGG COMPOUND:]
synonym: "Antizol" RELATED BRAND_NAME [DrugBank:]
synonym: "4-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylpyrazol" RELATED [ChemIDplus:]
synonym: "fomepizol" RELATED INN [DrugBank:]
synonym: "C4H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn[nH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17241

[Term]
id: CHEBI:38599
name: 4H-pyrazole
def: "A pyrazole that has formula C3H4N2." []
synonym: "4H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "4H-Pyrazol" RELATED [ChEBI:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=NN=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NILYRCYRBPDITI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14973
relationship: is_conjugate_acid_of CHEBI:38600

[Term]
id: CHEBI:59025
name: N-methylpyrazole
def: "The 1-methyl derivative of 1H-pyrazole." []
synonym: "1-methylpyrazole" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-1H-pyrazole" RELATED [ChemIDplus:]
synonym: "C4H6N2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQFQONCQIQEYPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14973

[Term]
id: CHEBI:38597
name: triazole
synonym: "triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:38179
is_a: CHEBI:35555

[Term]
id: CHEBI:35562
name: 1,2,3-triazole
synonym: "1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38597

[Term]
id: CHEBI:35565
name: 1H-1,2,3-triazole
def: "A 1,2,3-triazole that has formula C2H3N3." []
synonym: "1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1c[nH]nn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWENRTYMTSOGBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35562

[Term]
id: CHEBI:35566
name: 2H-1,2,3-triazole
def: "A 1,2,3-triazole that has formula C2H3N3." []
synonym: "2H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "osotriazole" RELATED [ChemIDplus:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cn[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWENRTYMTSOGBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35562

[Term]
id: CHEBI:35567
name: 4H-1,2,3-triazole
def: "A 1,2,3-triazole that has formula C2H3N3." []
synonym: "4H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "C1C=NN=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEJARLYXNFRVLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35562

[Term]
id: CHEBI:51654
name: 1,2,3-triazolyl group
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51653

[Term]
id: CHEBI:51664
name: 1,2,3-triazol-4-yl group
synonym: "1H-1,2,3-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51654

[Term]
id: CHEBI:51665
name: 1,2,3-triazol-1-yl group
synonym: "1H-1,2,3-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51654

[Term]
id: CHEBI:51667
name: 1,2,3-triazol-2-yl group
synonym: "2H-1,2,3-triazol-2-yl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51654

[Term]
id: CHEBI:51668
name: 1,2,3-triazol-5-yl group
synonym: "1H-1,2,3-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51654

[Term]
id: CHEBI:35560
name: 1,2,4-triazole
synonym: "1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38597

[Term]
id: CHEBI:35550
name: 1H-1,2,4-triazole
def: "A 1,2,4-triazole that has formula C2H3N3." []
synonym: "s-Triazole" RELATED [NIST Chemistry WebBook:]
synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1nc[nH]n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35560

[Term]
id: CHEBI:35561
name: 3H-1,2,4-triazole
def: "A 1,2,4-triazole that has formula C2H3N3." []
synonym: "3H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "C1N=CN=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFGRBWANQMLTQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35560

[Term]
id: CHEBI:46077
name: 4H-1,2,4-triazole
alt_id: CHEBI:46076
alt_id: CHEBI:35548
def: "A 1,2,4-triazole that has formula C2H3N3." []
synonym: "1,2,4-TRIAZOLE" RELATED [PDBeChem:]
synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1nnc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35560

[Term]
id: CHEBI:51655
name: 1,2,4-triazolyl group
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51653

[Term]
id: CHEBI:51656
name: 1,2,4-triazol-4-yl group
synonym: "4H-1,2,4-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51655

[Term]
id: CHEBI:51658
name: 1,2,4-triazol-3-yl group
synonym: "1H-1,2,4-triazol-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51655

[Term]
id: CHEBI:51661
name: 1,2,4-triazol-5-yl group
synonym: "1H-1,2,4-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51655

[Term]
id: CHEBI:51663
name: 1,2,4-triazol-1-yl group
synonym: "1H-1,2,4-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51655

[Term]
id: CHEBI:38627
name: diazine
def: "The parent structure of the diazines." []
synonym: "Diazin" RELATED [ChEBI:]
synonym: "C4H4N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38313
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:50893

[Term]
id: CHEBI:30953
name: pyrazine
def: "A diazine that has formula C4H4N2." []
synonym: "1,4-diazine" RELATED [NIST Chemistry WebBook:]
synonym: "Pyrazin" RELATED [ChEBI:]
synonym: "pyrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-diazine" RELATED [NIST Chemistry WebBook:]
synonym: "paradiazine" RELATED [NIST Chemistry WebBook:]
synonym: "pyz" RELATED [IUPAC:]
synonym: "1,4-Diazin" RELATED [ChEBI:]
synonym: "C4H4N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYQCOXFCLRTKLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38314
is_a: CHEBI:38627

[Term]
id: CHEBI:30954
name: pyridazine
def: "A diazine that has formula C4H4N2." []
synonym: "1,2-diazine" RELATED [NIST Chemistry WebBook:]
synonym: "Pyridazin" RELATED [ChEBI:]
synonym: "pyridazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-diazine" RELATED [ChemIDplus:]
synonym: "1,2-Diazin" RELATED [ChEBI:]
synonym: "orthodiazine" RELATED [NIST Chemistry WebBook:]
synonym: "C4H4N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccnnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBMFSQRYOILNGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37921
is_a: CHEBI:38627

[Term]
id: CHEBI:16898
name: pyrimidine
alt_id: CHEBI:8675
alt_id: CHEBI:44847
alt_id: CHEBI:14982
def: "The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions." []
synonym: "m-diazine" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Diazin" RELATED [ChEBI:]
synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrimidin" RELATED [ChEBI:]
synonym: "Metadiazine" RELATED [KEGG COMPOUND:]
synonym: "Pyrimidine" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diazine" RELATED [KEGG COMPOUND:]
synonym: "PYRIMIDINE" EXACT [PDBeChem:]
synonym: "pyrimidine" EXACT [UniProt:]
synonym: "C4H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cncnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:38627

[Term]
id: CHEBI:39321
name: tetrazine
synonym: "Tetrazin" RELATED [ChEBI:]
synonym: "tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555

[Term]
id: CHEBI:39320
name: 1,2,4,5-tetrazine
def: "A tetrazine that has formula C2H2N4." []
synonym: "1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "sym-tetrazine" RELATED [ChemIDplus:]
synonym: "1,2,4,5-tetraazine" RELATED [NIST Chemistry WebBook:]
synonym: "s-tetrazine" RELATED [ChemIDplus:]
synonym: "C2H2N4" RELATED FORMULA [ChEBI:]
synonym: "c1nncnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTJMXYRLEDBSLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39321

[Term]
id: CHEBI:39315
name: clofentezine
def: "An organochlorine acaricide that has formula C14H8Cl2N4." []
synonym: "Bisclofentazin" RELATED [ChemIDplus:]
synonym: "3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine" RELATED [ChemIDplus:]
synonym: "3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bisclofentazine" RELATED [ChemIDplus:]
synonym: "Apollo" RELATED [ChemIDplus:]
synonym: "C14H8Cl2N4" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXADOQPNKNTIHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657
is_a: CHEBI:36820
relationship: has_parent_hydride CHEBI:39320

[Term]
id: CHEBI:39322
name: 1,2,3,4-tetrazine
def: "A tetrazine that has formula C2H2N4." []
synonym: "1,2,3,4-tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N4" RELATED FORMULA [ChEBI:]
synonym: "c1cnnnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N4/c1-2-4-6-5-3-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPOPAJRDYZGTIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39321

[Term]
id: CHEBI:39324
name: 1,2,3,5-tetrazine
def: "A tetrazine that has formula C2H2N4." []
synonym: "1,2,3,5-tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N4" RELATED FORMULA [ChEBI:]
synonym: "c1ncnnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFXBERJDEUDDMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39321

[Term]
id: CHEBI:39467
name: thiadiazole
synonym: "thiadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38099
is_a: CHEBI:35555

[Term]
id: CHEBI:39468
name: 1,2,3-thiadiazole
def: "A thiadiazole that has formula C2H2N2S." []
synonym: "1,2,3-thiadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
synonym: "c1csnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N2S/c1-2-5-4-3-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGUHFDPGDQDVGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39467

[Term]
id: CHEBI:39469
name: 1,2,5-thiadiazole
def: "A thiadiazole that has formula C2H2N2S." []
synonym: "1,2,5-thiadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,1,3-thiadiazole" RELATED [ChemIDplus:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
synonym: "c1cnsn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDGKZGLPXCRRAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39467

[Term]
id: CHEBI:39465
name: timolol
alt_id: CHEBI:106362
def: "1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine." []
synonym: "1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38099
relationship: has_parent_hydride CHEBI:39469
is_a: CHEBI:38785

[Term]
id: CHEBI:9599
name: (S)-timolol (anhydrous)
alt_id: CHEBI:108311
alt_id: CHEBI:108531
def: "The (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine." []
synonym: "S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole" RELATED [ChemIDplus:]
synonym: "(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole" RELATED [ChemIDplus:]
synonym: "(S)-timolol" RELATED [ChEBI:]
synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol" RELATED [ChemIDplus:]
synonym: "(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:]
synonym: "Timolol" RELATED [KEGG COMPOUND:]
synonym: "(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol" RELATED [ChEMBL:]
synonym: "1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol" RELATED [ChEMBL:]
synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39465

[Term]
id: CHEBI:39466
name: (R)-timolol
def: "The (R)-(+) (less active) enantiomer of timolol." []
synonym: "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-timolol" RELATED [ChEBI:]
synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39465

[Term]
id: CHEBI:39471
name: 1,2,4-thiadiazole
def: "A thiadiazole that has formula C2H2N2S." []
synonym: "1,2,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
synonym: "c1ncsn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N2S/c1-3-2-5-4-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGTAZGSLCXNBQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39467

[Term]
id: CHEBI:39472
name: 1,3,4-thiadiazole
def: "A thiadiazole that has formula C2H2N2S." []
synonym: "1,3,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
synonym: "c1nncs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBIZXFATKUQOOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39467

[Term]
id: CHEBI:47848
name: azirine
synonym: "azirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555

[Term]
id: CHEBI:30970
name: 1H-azirine
def: "An azirine that has formula C2H3N." []
synonym: "1H-azirene" RELATED [ChEBI:]
synonym: "1H-azirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "N1C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N/c1-2-3-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47848

[Term]
id: CHEBI:30971
name: 2H-azirine
def: "An azirine that has formula C2H3N." []
synonym: "2H-azirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-azirene" RELATED [ChEBI:]
synonym: "C2H3N" RELATED FORMULA [Beilstein:]
synonym: "C1C=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N/c1-2-3-1/h1H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47848

[Term]
id: CHEBI:47849
name: phosphole
synonym: "phosphole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555

[Term]
id: CHEBI:33134
name: 1H-phosphole
def: "A phosphole that has formula C4H5P." []
synonym: "1H-phospholeaindene" RELATED [ChemIDplus:]
synonym: "1H-phosphole" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphole" RELATED [ChemIDplus:]
synonym: "C4H5P" RELATED FORMULA [ChEBI:]
synonym: "c1cc[pH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJMUYABFXCIYSC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47849

[Term]
id: CHEBI:47850
name: 2H-phosphole
def: "A phosphole that has formula C4H5P." []
synonym: "2H-phosphole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5P" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=P1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CTJCNGICLXYWOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47849

[Term]
id: CHEBI:47851
name: 3H-phosphole
def: "A phosphole that has formula C4H5P." []
synonym: "3H-phosphole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5P" RELATED FORMULA [ChEBI:]
synonym: "C1C=CP=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIUMNRONOVLYSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47849

[Term]
id: CHEBI:30978
name: oxazirene
def: "A monocyclic heteroarene that has formula CHNO." []
synonym: "oxazirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "O1C=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHNO/c1-2-3-1/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYCZWVSOBCRZOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179

[Term]
id: CHEBI:30973
name: oxirene
def: "A monocyclic heteroarene that has formula C2H2O." []
synonym: "oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O" RELATED FORMULA [Beilstein:]
synonym: "O1C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2O/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38104

[Term]
id: CHEBI:30976
name: thiirene
def: "A monocyclic heteroarene that has formula C2H2S." []
synonym: "thiirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2S" RELATED FORMULA [Beilstein:]
synonym: "S1C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2S/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTQAPFZZCXWQNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38106

[Term]
id: CHEBI:50587
name: silole
synonym: "silole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:50590

[Term]
id: CHEBI:50588
name: 1H-silole
def: "A silole that has formula C4H6Si." []
synonym: "1H-silole" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyc-C4H4SiH2" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6Si" RELATED FORMULA [ChEBI:]
synonym: "[SiH2]1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWIOWTHNDCFSDK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50587

[Term]
id: CHEBI:50589
name: 3H-silole
def: "A silole that has formula C4H6Si." []
synonym: "3H-silole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6Si" RELATED FORMULA [ChEBI:]
synonym: "C1C=C[SiH]=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1,3-5H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCXIHIOGDZATMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50587

[Term]
id: CHEBI:50592
name: 2H-silole
def: "A silole that has formula C4H6Si." []
synonym: "2H-silole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6Si" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=[SiH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-3,5H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZRYRWSHYJJFDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50587

[Term]
id: CHEBI:51624
name: diazirine
synonym: "CH2N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35555
is_a: CHEBI:51627

[Term]
id: CHEBI:51620
name: 3H-diazirine
def: "A diazirine that has formula CH2N2." []
synonym: "3H-diazirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2N2" RELATED FORMULA [ChemIDplus:]
synonym: "C1N=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N2/c1-2-3-1/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51624

[Term]
id: CHEBI:51622
name: 1H-diazirine
def: "A diazirine that has formula CH2N2." []
synonym: "1H-diazirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2N2" RELATED FORMULA [ChEBI:]
synonym: "N1C=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2N2/c1-2-3-1/h1H,(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFJGTWZIOKFALT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51624

[Term]
id: CHEBI:14434
name: imidazole
synonym: "imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazole" EXACT [UniProt:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38179
is_a: CHEBI:35555
is_a: CHEBI:24780

[Term]
id: CHEBI:51802
name: 4H-imidazole
def: "Imidazole tautomer which has the migrating hydrogen at position 4." []
synonym: "4H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=NC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14434

[Term]
id: CHEBI:35570
name: mancude organic heterobicyclic parent
synonym: "mancude-ring organic heterobicyclic parents" RELATED [ChEBI:]
synonym: "mancude organic heterobicyclic parents" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:35571

[Term]
id: CHEBI:35581
name: indole
def: "Either of two isomeric forms comprising a benzene ring fused to a pyrrole ring." []
synonym: "indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:24828
is_a: CHEBI:52362

[Term]
id: CHEBI:16881
name: 1H-indole
alt_id: CHEBI:24794
alt_id: CHEBI:14444
alt_id: CHEBI:5900
alt_id: CHEBI:43537
def: "An indole that has formula C8H7N." []
synonym: "1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indol" RELATED [NIST Chemistry WebBook:]
synonym: "indole" RELATED [UniProt:]
synonym: "Indole" RELATED [KEGG COMPOUND:]
synonym: "2,3-Benzopyrrole" RELATED [KEGG COMPOUND:]
synonym: "INDOLE" RELATED [PDBeChem:]
synonym: "C8H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35581
is_a: CHEBI:38180

[Term]
id: CHEBI:35579
name: 3H-indole
def: "An indole that has formula C8H7N." []
synonym: "3H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "C1C=Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKJUIXBNRJVNHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35581

[Term]
id: CHEBI:51609
name: indolyl group
def: "A group derived from indole by removal of a hydrogen atom from a ring atom." []
synonym: "1H-indolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "indole group" RELATED [ChEBI:]
synonym: "C8H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33470

[Term]
id: CHEBI:51611
name: indol-2-yl group
synonym: "1H-indol-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51609

[Term]
id: CHEBI:51612
name: indol-3-yl group
synonym: "1H-indol-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51609

[Term]
id: CHEBI:51610
name: indol-1-yl group
synonym: "1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-indolyl group" RELATED [ChEBI:]
synonym: "N-indole group" RELATED [ChEBI:]
synonym: "C8H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51609

[Term]
id: CHEBI:35582
name: isoindole
synonym: "isoindole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:24897

[Term]
id: CHEBI:33178
name: 1H-isoindole
def: "An isoindole that has formula C8H7N." []
synonym: "1H-isoindole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "C1N=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFHLEABTNIQIQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35582

[Term]
id: CHEBI:33179
name: 2H-isoindole
def: "An isoindole that has formula C8H7N." []
synonym: "2H-isoindole" EXACT [ChEBI:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c[nH]cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHMICKWLTGFITH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35582
is_a: CHEBI:38180

[Term]
id: CHEBI:35583
name: indolizine
def: "A member of the indolizines that has formula C8H7N." []
synonym: "pyrrocoline" RELATED [NIST Chemistry WebBook:]
synonym: "indolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolizin" RELATED [NIST Chemistry WebBook:]
synonym: "pyrrolo[1,2-a]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "c1ccn2cccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOBCFUWDNJPFHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38485

[Term]
id: CHEBI:17362
name: quinoline
alt_id: CHEBI:8727
alt_id: CHEBI:15007
def: "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring." []
synonym: "benzo[b]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chinolin" RELATED [NIST Chemistry WebBook:]
synonym: "Quinoline" EXACT [KEGG COMPOUND:]
synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2ncccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:26513
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:16092
name: isoquinoline
alt_id: CHEBI:24920
alt_id: CHEBI:14479
alt_id: CHEBI:43484
alt_id: CHEBI:6051
def: "An ortho-fused heteroarene that has formula C9H7N." []
synonym: "Isochinolin" RELATED [NIST Chemistry WebBook:]
synonym: "isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-benzazine" RELATED [ChEBI:]
synonym: "ISOQUINOLINE" EXACT [PDBeChem:]
synonym: "Isoquinoline" EXACT [KEGG COMPOUND:]
synonym: "Benzo[c]pyridine" RELATED [KEGG COMPOUND:]
synonym: "2-Benzazine" RELATED [KEGG COMPOUND:]
synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cnccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:50893
is_a: CHEBI:52362
is_a: CHEBI:24922

[Term]
id: CHEBI:38859
name: perfluoro-N-methyldecahydroisoquinoline
def: "An organofluorine compound that has formula C10F19N." []
synonym: "FMIQ" RELATED [ChEBI:]
synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)decahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluorodecahydro-2-(trifluoromethyl)isoquinoline" RELATED [ChemIDplus:]
synonym: "Perfluoro-fmiq" RELATED [ChemIDplus:]
synonym: "C10F19N" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRQNKLRMROXHTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:16092

[Term]
id: CHEBI:35584
name: purine
def: "A heterobicyclic aromatic organic compound comprising a pyrimidine ring fused to an imidazole ring; the parent compound of the purines." []
synonym: "purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:26401

[Term]
id: CHEBI:17258
name: 7H-purine
alt_id: CHEBI:8639
alt_id: CHEBI:14968
def: "The 7H-tautomer of purine." []
synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purine" RELATED [KEGG COMPOUND:]
synonym: "C5H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ncc2[nH]cnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35584

[Term]
id: CHEBI:35586
name: 1H-purine
def: "The 1H-tautomer of purine." []
synonym: "1H-purine" EXACT [ChEBI:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1nc2c[nH]cnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35584

[Term]
id: CHEBI:35588
name: 3H-purine
def: "The 3H-tautomer of purine." []
synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1nc2cnc[nH]c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35584

[Term]
id: CHEBI:35589
name: 9H-purine
def: "The 9H-tautomer of purine." []
synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35584

[Term]
id: CHEBI:16708
name: adenine
alt_id: CHEBI:13733
alt_id: CHEBI:2470
alt_id: CHEBI:22236
alt_id: CHEBI:40579
def: "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6." []
synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ade" RELATED [CBN:]
synonym: "Adenin" RELATED [NIST Chemistry WebBook:]
synonym: "adenine" EXACT [UniProt:]
synonym: "6-Aminopurine" RELATED [KEGG COMPOUND:]
synonym: "Adenine" EXACT [KEGG COMPOUND:]
synonym: "A" RELATED [ChEBI:]
synonym: "ADENINE" EXACT [PDBeChem:]
synonym: "C5H5N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26386
relationship: has_parent_hydride CHEBI:35589
is_a: CHEBI:20706

[Term]
id: CHEBI:29146
name: 1H-imidazo[2,1-i]purine
def: "An imidazo[2,1-i]purine that has formula C7H5N5." []
synonym: "ethenoadenine" RELATED [ChEBI:]
synonym: "1H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,N(6)-ethenoadenine" RELATED [ChemIDplus:]
synonym: "C7H5N5" RELATED FORMULA [ChemIDplus:]
synonym: "c1cn2cnc3nc[nH]c3c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGVOXGPIHFKUGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36690

[Term]
id: CHEBI:16335
name: adenosine
alt_id: CHEBI:40558
alt_id: CHEBI:2472
alt_id: CHEBI:13734
alt_id: CHEBI:40825
alt_id: CHEBI:40906
alt_id: CHEBI:22237
def: "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond." []
synonym: "Adenocard" RELATED BRAND_NAME [DrugBank:]
synonym: "adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosin" RELATED [ChEBI:]
synonym: "adenosine" EXACT [UniProt:]
synonym: "Ade-Rib" RELATED [CBN:]
synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank:]
synonym: "Adenyldeoxyriboside" RELATED [DrugBank:]
synonym: "Desoxyadenosine" RELATED [DrugBank:]
synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus:]
synonym: "beta-D-Adenosine" RELATED [ChemIDplus:]
synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI:]
synonym: "Ado" RELATED [CBN:]
synonym: "Deoxyadenosine" RELATED [DrugBank:]
synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus:]
synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank:]
synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus:]
synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank:]
synonym: "Adenocor" RELATED BRAND_NAME [DrugBank:]
synonym: "ADENOSINE" EXACT [PDBeChem:]
synonym: "Adenosine" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260

[Term]
id: CHEBI:47133
name: 5'-chloro-5'-deoxyadenosine
def: "An adenosine that has formula C10H12ClN5O3." []
synonym: "5'-chloro-5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-CHLORO-5'-DEOXYADENOSINE" EXACT [PDBeChem:]
synonym: "5'-chloroadenosine" RELATED [ChemIDplus:]
synonym: "C10H12ClN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYSNPOMTKFZDHZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260

[Term]
id: CHEBI:28284
name: N(6),N(6)-dimethyladenosine
alt_id: CHEBI:7404
alt_id: CHEBI:21856
def: "A methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase." []
synonym: "6-(Dimethylamino)purine riboside" RELATED [NIST Chemistry WebBook:]
synonym: "N(6),N(6)-Dimethyladenosine" EXACT [ChemIDplus:]
synonym: "6-Dimethylaminopurine D-riboside" RELATED [NIST Chemistry WebBook:]
synonym: "N6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyladenosine" RELATED [ChemIDplus:]
synonym: "N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(Dimethylamino)purine ribonucleoside" RELATED [NIST Chemistry WebBook:]
synonym: "6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:]
synonym: "6-N-Dimethyladenosine" RELATED [NIST Chemistry WebBook:]
synonym: "N6,N6-Dimethyladenosine" RELATED [KEGG COMPOUND:]
synonym: "C12H17N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVGPGNPCZPYCLK-WOUKDFQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25273

[Term]
id: CHEBI:62875
name: 2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine
def: "A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group." []
synonym: "N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Mtia" RELATED [ChemIDplus:]
synonym: "2-Methylthio-N(6)-isopentenyladenosine" RELATED [ChemIDplus:]
synonym: "2-Methylthio-N-6-isopentenyladenosine" RELATED [ChemIDplus:]
synonym: "2-Methyl-thio-N-6-isopentyladenosine" RELATED [ChemIDplus:]
synonym: "N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine" RELATED [ChemIDplus:]
synonym: "C16H23N5O4S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZQXUWKZDSEQRR-SDBHATRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60783

[Term]
id: CHEBI:62866
name: 2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine residue
def: "A nucleoside residue in which an adenosine residue has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group." []
synonym: "2-methylsulfanyl-N(6)-(Delta(2)-isopentenyl)adenosine residue" RELATED [ChEBI:]
synonym: "N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine-O(2),5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ms(2)i(6)A" RELATED [ChEBI:]
synonym: "C16H21N5O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50320

[Term]
id: CHEBI:62879
name: 2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine
def: "A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group." []
synonym: "N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(NC\\C=C(\\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3-/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEWSGVMSLPHELX-RFLXNSOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60783

[Term]
id: CHEBI:62836
name: 2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine residue
def: "A nucleoside residue in which an adenosine residue has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group." []
synonym: "N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine-O(2),5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylsulfanyl-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine" RELATED [ChEBI:]
synonym: "ms(2)io(6)A" RELATED [SUBMITTER:]
synonym: "C16H21N5O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50320

[Term]
id: CHEBI:62881
name: N(6)-(Delta(2)-isopentenyl)adenosine
def: "A nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group." []
synonym: "2-IPA" RELATED [ChemIDplus:]
synonym: "riboprina" RELATED INN [ChemIDplus:]
synonym: "6-(3-Methyl-2-butenylamino)purine riboside" RELATED [ChemIDplus:]
synonym: "riboprinum" RELATED INN [ChemIDplus:]
synonym: "6-(gamma,gamma-dimethylallylamino)purine riboside" RELATED [ChemIDplus:]
synonym: "N(6)-(2-isopentenyl)adenosine" RELATED [ChemIDplus:]
synonym: "2iPA" RELATED [ChemIDplus:]
synonym: "riboprine" RELATED INN [ChemIDplus:]
synonym: "Isopentenyladenosine" RELATED [ChemIDplus:]
synonym: "N-(3-methylbut-2-en-1-yl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopentenyladenosine riboside" RELATED [ChemIDplus:]
synonym: "N(6)-(3-methyl-2-butenyl)adenosine" RELATED [ChemIDplus:]
synonym: "N-(3-methylbut-2-enyl)adenosine" RELATED [ChemIDplus:]
synonym: "C15H21N5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USVMJSALORZVDV-SDBHATRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60783

[Term]
id: CHEBI:62884
name: N(6)-(Delta(2)-isopentenyl)adenosine residue
def: "A nucleoside residue in which an adenosine residue has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group." []
synonym: "N-(3-methylbut-2-en-1-yl)adenosine-O(2),5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "i(6)A" RELATED [IUPAC:]
synonym: "C15H19N5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50320

[Term]
id: CHEBI:62885
name: adenosine residue
def: "Tje nucleoside residue formed from adenosine with linkages at the 2' and 5' positions." []
synonym: "A" RELATED [ChEBI:]
synonym: "adenosine-O(2),5-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50320

[Term]
id: CHEBI:45327
name: adenine arabinoside
alt_id: CHEBI:45323
alt_id: CHEBI:22250
def: "A beta-D-arabinoside that has formula C10H13N5O4." []
synonym: "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:]
synonym: "Vidarabine" RELATED [ChemIDplus:]
synonym: "9-beta-D-arabinofuranosyl-9H-purin-6-amine" RELATED [IUPAC:]
synonym: "Spongoadenosine" RELATED [ChemIDplus:]
synonym: "9-beta-D-Arabinofuranosyladenine" RELATED [ChemIDplus:]
synonym: "9H-adenin-9-yl beta-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(beta-D-arabinofuranosyl)-9H-adenine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26394
is_a: CHEBI:38315

[Term]
id: CHEBI:9978
name: vidarabine monohydrate
is_a: CHEBI:45327

[Term]
id: CHEBI:25272
name: methyladenine
is_a: CHEBI:20706

[Term]
id: CHEBI:18083
name: 1-methyladenine
alt_id: CHEBI:21802
alt_id: CHEBI:11265
alt_id: CHEBI:642
def: "A methyladenine that has formula C6H7N5." []
synonym: "1-methyl-1,9-dihydro-6H-purin-6-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-methyladenine" RELATED [ChEBI:]
synonym: "1-Methyladenine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2[nH]cnc2c1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SATCOUWSAZBIJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25272

[Term]
id: CHEBI:38635
name: 3-methyladenine
alt_id: CHEBI:21828
alt_id: CHEBI:40596
alt_id: CHEBI:1590
def: "A methyladenine that has formula C6H7N5." []
synonym: "6-amino-3-methylpurine" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl-3H-adenine" RELATED [ChemIDplus:]
synonym: "3-METHYL-3H-PURIN-6-YLAMINE" RELATED [PDBeChem:]
synonym: "3-Methyladenine" EXACT [KEGG COMPOUND:]
synonym: "3-methyladenine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-3H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc(N)c2ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25272

[Term]
id: CHEBI:28871
name: 6-methylaminopurine
alt_id: CHEBI:2214
alt_id: CHEBI:21890
def: "A 6-alkylaminopurine that has formula C6H7N5." []
synonym: "N-methyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-MAP" RELATED [ChemIDplus:]
synonym: "6-Methyladenine" RELATED [ChemIDplus:]
synonym: "N6-Monomethyladenine" RELATED [ChemIDplus:]
synonym: "N6-Methyladenine" RELATED [KEGG COMPOUND:]
synonym: "6-Methylaminopurine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKOMXBHMKXXTNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17524
is_a: CHEBI:25272

[Term]
id: CHEBI:28921
name: 7-methyladenine
alt_id: CHEBI:2273
alt_id: CHEBI:21899
is_a: CHEBI:25272

[Term]
id: CHEBI:38643
name: 6-isopentenylaminopurine
alt_id: CHEBI:38642
alt_id: CHEBI:24908
synonym: "6-isopentenylaminopurines" RELATED [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:19717
name: 2-methylthio-N(6)-isopentenyladenine
is_a: CHEBI:38643
is_a: CHEBI:35666

[Term]
id: CHEBI:24289
name: glucosyl-N(6)-isopentenyladenine
is_a: CHEBI:38643

[Term]
id: CHEBI:20784
name: 7-beta-D-glucosylzeatin
is_a: CHEBI:24289
is_a: CHEBI:38645

[Term]
id: CHEBI:20783
name: 7-beta-D-glucosyl-cis-zeatin
is_a: CHEBI:20784

[Term]
id: CHEBI:20785
name: 7-beta-D-glucosyl-N(6)-isopentenyladenine
is_a: CHEBI:24289
is_a: CHEBI:21731

[Term]
id: CHEBI:20821
name: 9-beta-D-glucosylzeatin
is_a: CHEBI:24289
is_a: CHEBI:38645

[Term]
id: CHEBI:20822
name: 9-beta-D-glucosyl-N(6)-isopentenyladenine
is_a: CHEBI:24289
is_a: CHEBI:21731

[Term]
id: CHEBI:21944
name: O-beta-D-glucosyl-9-ribosylzeatin
is_a: CHEBI:24289
is_a: CHEBI:26567
is_a: CHEBI:38644
is_a: CHEBI:38645

[Term]
id: CHEBI:21943
name: O-beta-D-glucosyl-9-ribosyl-cis-zeatin
is_a: CHEBI:21944

[Term]
id: CHEBI:38646
name: O-beta-D-glucosylzeatin
is_a: CHEBI:38644
is_a: CHEBI:24289

[Term]
id: CHEBI:38266
name: O-beta-D-glucosyl-trans-zeatin
alt_id: CHEBI:12705
alt_id: CHEBI:7707
def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." []
synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-beta-D-Glucosylzeatin" RELATED [KEGG COMPOUND:]
synonym: "C16H23N5O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUPDCCPAOMDMPT-HNVSNYHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38646

[Term]
id: CHEBI:29043
name: O-beta-D-glucosyl-cis-zeatin
alt_id: CHEBI:12704
alt_id: CHEBI:21946
alt_id: CHEBI:21945
def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." []
synonym: "(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H23N5O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUPDCCPAOMDMPT-MTQUCLQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38646

[Term]
id: CHEBI:17660
name: N(6)-dimethylallyladenine
alt_id: CHEBI:12669
alt_id: CHEBI:46485
alt_id: CHEBI:7407
alt_id: CHEBI:60795
alt_id: CHEBI:21866
alt_id: CHEBI:12658
def: "A 6-isopentenylaminopurine in which has the isopentenyl double bond double bond between the 2 and 3 positions of the isopentenyl group." []
synonym: "isopentenyladenine" RELATED [ChemIDplus:]
synonym: "N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-(Delta2-isopentenyl)adenine" RELATED [ChemIDplus:]
synonym: "N6-(3-Methylbut-2-enyl)adenine" RELATED [KEGG COMPOUND:]
synonym: "6-(gamma,gamma-Dimethylallylamino)purine" RELATED [KEGG COMPOUND:]
synonym: "N6-(delta2-Isopentenyl)-adenine" RELATED [KEGG COMPOUND:]
synonym: "N6-Dimethylallyladenine" RELATED [KEGG COMPOUND:]
synonym: "6-(3-methyl-2-buten-1-ylamino)purine" RELATED [ChEBI:]
synonym: "N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopentenyl adenine" RELATED [SUBMITTER:]
synonym: "(3-methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine" RELATED [ChEBI:]
synonym: "N6-isopentenyladenine" RELATED [SUBMITTER:]
synonym: "N6-(3-methylbut-2-enyl)adenine" RELATED [ChEBI:]
synonym: "N6-(delta2-isopentenyl)adenine" RELATED [ChEBI:]
synonym: "iP" RELATED [ChEBI:]
synonym: "C10H13N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C10H13N5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38643

[Term]
id: CHEBI:26567
name: N-ribosyl-N(6)-isopentenyladenine
is_a: CHEBI:38643
is_a: CHEBI:21731

[Term]
id: CHEBI:19716
name: 2-methylthio-9-ribosylzeatin
is_a: CHEBI:26567
is_a: CHEBI:38645

[Term]
id: CHEBI:19715
name: 2-methylthio-9-ribosyl-cis-zeatin
is_a: CHEBI:19716

[Term]
id: CHEBI:20835
name: 9-ribosyl-N(6)-isopentenyladenine
is_a: CHEBI:26567
is_a: CHEBI:21731

[Term]
id: CHEBI:20838
name: 9-ribosylzeatin
is_a: CHEBI:26567
is_a: CHEBI:38645

[Term]
id: CHEBI:20833
name: 9-ribosyl-cis-zeatin
is_a: CHEBI:20838

[Term]
id: CHEBI:15333
name: zeatin
def: "A 6-isopentenylaminopurine that has formula C10H13N5O." []
synonym: "2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38643

[Term]
id: CHEBI:16522
name: trans-zeatin
alt_id: CHEBI:27359
alt_id: CHEBI:10107
alt_id: CHEBI:12882
def: "A zeatin that has formula C10H13N5O." []
synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:]
synonym: "(E)-zeatin" RELATED [ChemIDplus:]
synonym: "(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:]
synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [IUBMB:]
synonym: "Zeatin" RELATED [KEGG COMPOUND:]
synonym: "N6-(4-Hydroxyisopentenyl)adenine" RELATED [KEGG COMPOUND:]
synonym: "(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C10H13N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15333

[Term]
id: CHEBI:46570
name: cis-zeatin
alt_id: CHEBI:46569
alt_id: CHEBI:12800
def: "A zeatin that has formula C10H13N5O." []
synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol" RELATED [PDBeChem:]
synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-UQCOIBPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15333

[Term]
id: CHEBI:38644
name: O-beta-D-glucosylzeatins
is_a: CHEBI:22798

[Term]
id: CHEBI:38645
name: N-glycosylzeatin
synonym: "N-glycosylzeatins" RELATED [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:17438
name: O-beta-D-xylosylzeatin
alt_id: CHEBI:7709
alt_id: CHEBI:21947
alt_id: CHEBI:12706
def: "A beta-D-xyloside that has formula C15H21N5O5." []
synonym: "2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-beta-D-Xyloxylzeatin" RELATED [KEGG COMPOUND:]
synonym: "O-beta-D-Xylosylzeatin" EXACT [KEGG COMPOUND:]
synonym: "O-beta-D-xylosylzeatin" EXACT [ChEBI:]
synonym: "C15H21N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTXBYCHDVZGXMF-IEDJDMPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27926

[Term]
id: CHEBI:17524
name: 6-alkylaminopurine
alt_id: CHEBI:21880
alt_id: CHEBI:12667
alt_id: CHEBI:7413
def: "Any purine bearing an alkylamino substituent at the 6-position." []
synonym: "6-alkylaminopurines" RELATED [ChEBI:]
synonym: "N6-Alkylaminopurine" RELATED [KEGG COMPOUND:]
synonym: "C5H4N5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
is_a: CHEBI:20706

[Term]
id: CHEBI:17874
name: dihydrozeatin
alt_id: CHEBI:23794
alt_id: CHEBI:4596
alt_id: CHEBI:14165
def: "A 6-alkylaminopurine that has formula C10H15N5O." []
synonym: "N(6)-(4-hydroxyisopentanyl)adenine" RELATED [IUBMB:]
synonym: "2-methyl-4-(1H-purin-6-ylamino)butan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-4-(9H-purin-6-ylamino)butan-1-ol" RELATED [ChEBI:]
synonym: "Dihydrozeatin" EXACT [KEGG COMPOUND:]
synonym: "N6-(4-Hydroxyisopentanyl)adenine" RELATED [KEGG COMPOUND:]
synonym: "2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol" RELATED [KEGG COMPOUND:]
synonym: "C10H15N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)CCNc1[nH]cnc2ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXFACTAYGKKOQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17524

[Term]
id: CHEBI:21948
name: O-beta-D-glucosyldihydrozeatin
is_a: CHEBI:22798

[Term]
id: CHEBI:38638
name: N-glycosyldihydrozeatin
synonym: "N-glycosyldihydrozeatins" RELATED [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:19967
name: 3-beta-D-glucosyldihydrozeatin
is_a: CHEBI:38638

[Term]
id: CHEBI:20786
name: 7-beta-D-glucosyldihydrozeatin
is_a: CHEBI:38638
is_a: CHEBI:15704

[Term]
id: CHEBI:20823
name: 9-beta-D-glucosyldihydrozeatin
is_a: CHEBI:38638

[Term]
id: CHEBI:20836
name: 9-ribosyldihydrozeatin
is_a: CHEBI:38638

[Term]
id: CHEBI:15704
name: 6-alkylamino-7-beta-D-glucosylpurine
alt_id: CHEBI:7414
alt_id: CHEBI:12668
alt_id: CHEBI:21879
def: "A beta-D-glucopyranoside with a 6-alkylamino-7-H-purin-7-yl substituent at the anomeric carbon atom." []
synonym: "6-alkylamino-7-beta-D-glucosylpurines" RELATED [ChEBI:]
synonym: "N6-Alkylaminopurine-7-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C11H14N5O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12" RELATED SMILES [ChEBI:]
is_a: CHEBI:17524
is_a: CHEBI:21731

[Term]
id: CHEBI:22260
name: adenosines
is_a: CHEBI:26399

[Term]
id: CHEBI:24909
name: hydrocarbyladenosine
is_a: CHEBI:22260

[Term]
id: CHEBI:19718
name: 2-methylthio-N(6)-(3-methylbut-2-enyl)adenosine
is_a: CHEBI:24909

[Term]
id: CHEBI:19719
name: 2-methylthio-N(6)-isopentyladenosine
is_a: CHEBI:24909

[Term]
id: CHEBI:21867
name: N(6)-(3-methylbut-2-enyl)adenosine
is_a: CHEBI:24909

[Term]
id: CHEBI:25273
name: methyladenosine
is_a: CHEBI:24909

[Term]
id: CHEBI:16020
name: 1-methyladenosine
alt_id: CHEBI:19061
alt_id: CHEBI:11266
alt_id: CHEBI:643
def: "A methyladenosine that has formula C11H15N5O4." []
synonym: "1-methyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyladenosine" EXACT [KEGG COMPOUND:]
synonym: "C11H15N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h4-5,7-8,11,17-19H,2-3,12H2,1H3/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQBGTSSELNKRID-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25273

[Term]
id: CHEBI:19688
name: 2-methyladenosine
is_a: CHEBI:25273

[Term]
id: CHEBI:21891
name: N(6)-methyladenosine
alt_id: CHEBI:424380
def: "A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase." []
synonym: "6-Methylaminopurine riboside" RELATED [ChemIDplus:]
synonym: "N(6)-Methyladenosine" EXACT [ChemIDplus:]
synonym: "N(6)-monomethyladenosine" RELATED [ChEBI:]
synonym: "6-Methyladenosine" RELATED [ChemIDplus:]
synonym: "N-methyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methylaminopurine ribonucleoside" RELATED [ChemIDplus:]
synonym: "6-Methylaminopurinosine" RELATED [ChemIDplus:]
synonym: "6-Methylaminopurine D-riboside" RELATED [ChemIDplus:]
synonym: "(2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3,4-diol" RELATED [ChEMBL:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
synonym: "CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQAYFKKCNSOZKM-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25273

[Term]
id: CHEBI:60283
name: N(6)-isopentenyladenosine
def: "A hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group." []
synonym: "N-(3-methylbut-3-en-1-yl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-isopentenyladenosine" RELATED [ChEBI:]
synonym: "C15H21N5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKOPXXUOWZQFQE-SDBHATRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24909

[Term]
id: CHEBI:26953
name: thioadenosine
is_a: CHEBI:22260

[Term]
id: CHEBI:17509
name: 5'-S-methyl-5'-thioadenosine
alt_id: CHEBI:14605
alt_id: CHEBI:20491
alt_id: CHEBI:20494
alt_id: CHEBI:1966
alt_id: CHEBI:44181
alt_id: CHEBI:12771
alt_id: CHEBI:12055
alt_id: CHEBI:1986
alt_id: CHEBI:12064
def: "A thioadenosine that has formula C11H15N5O3S." []
synonym: "5'-deoxy-5'-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:]
synonym: "Thiomethyladenosine" RELATED [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-(methylthio)adenosine" RELATED [KEGG COMPOUND:]
synonym: "5-Methylthioadenosine" RELATED [KEGG COMPOUND:]
synonym: "MTA" RELATED [KEGG COMPOUND:]
synonym: "S-Methyl-5'-thioadenosine" RELATED [KEGG COMPOUND:]
synonym: "5'-Methylthioadenosine" RELATED [KEGG COMPOUND:]
synonym: "Methylthioadenosine" RELATED [KEGG COMPOUND:]
synonym: "C11H15N5O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26953
is_a: CHEBI:26953

[Term]
id: CHEBI:36989
name: N-(adenosin-N(6)-ylcarbonyl)threonine
is_a: CHEBI:22260

[Term]
id: CHEBI:21440
name: N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine
is_a: CHEBI:36989

[Term]
id: CHEBI:21457
name: N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine
is_a: CHEBI:36989

[Term]
id: CHEBI:21458
name: N-[(9-beta-D-ribofuranosylpurin-6-yl)-N-methylcarbamoyl]threonine
is_a: CHEBI:36989

[Term]
id: CHEBI:40467
name: 5'-\{[2-(aminooxy)ethyl](methyl)sulfonio\}-5'-deoxyadenosine
def: "A sulfonium compound that has formula C1321N6O4S." []
synonym: "(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM" RELATED [PDBeChem:]
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][2-(aminooxy)ethyl](methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C1321N6O4S" RELATED FORMULA [COMe:]
synonym: "C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMAOLICYOBWFLA-VCZNENMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:26830

[Term]
id: CHEBI:42839
name: 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine
def: "Puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring." []
synonym: "Puromycin aminonucleoside" RELATED [ChemIDplus:]
synonym: "3'-Amino-3'-deoxy-N6,N6-dimethyladenosine" RELATED [ChemIDplus:]
synonym: "Stylomycin aminonucleoside" RELATED [ChemIDplus:]
synonym: "6-Dimethylamino-9-(3'-ribosylamine)purine" RELATED [ChemIDplus:]
synonym: "3'-amino-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N6O3" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYSMHWILUNYBFW-GRIPGOBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36987
is_a: CHEBI:22260

[Term]
id: CHEBI:17319
name: 5'-deoxyadenosine
alt_id: CHEBI:40099
alt_id: CHEBI:1960
alt_id: CHEBI:12061
alt_id: CHEBI:20493
def: "A 5'-deoxyribonucleoside compound having adenosine as the nucleobase." []
synonym: "5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-DEOXYADENOSINE" EXACT [PDBeChem:]
synonym: "5'-Deoxyadenosine" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36988
is_a: CHEBI:22260

[Term]
id: CHEBI:29014
name: cordycepin
alt_id: CHEBI:3881
alt_id: CHEBI:19841
def: "A 3'-deoxyribonucleoside that has formula C10H13N5O3." []
synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" RELATED [ChemIDplus:]
synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" RELATED [ChemIDplus:]
synonym: "9-Cordyceposidoadenine" RELATED [ChemIDplus:]
synonym: "Cordycepine" RELATED [ChemIDplus:]
synonym: "3'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cordycepin" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFEZSBMBBKLLBJ-BAJZRUMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36987
is_a: CHEBI:22260

[Term]
id: CHEBI:26404
name: puromycins
is_a: CHEBI:22260

[Term]
id: CHEBI:28682
name: N-acetyl-O-demethylpuromycin
alt_id: CHEBI:21570
alt_id: CHEBI:7159
is_a: CHEBI:26404

[Term]
id: CHEBI:28588
name: N-acetylpuromycin
alt_id: CHEBI:21628
alt_id: CHEBI:7221
is_a: CHEBI:26404

[Term]
id: CHEBI:17161
name: O-demethylpuromycin
alt_id: CHEBI:12713
alt_id: CHEBI:21952
alt_id: CHEBI:7682
def: "A derivative of puromycin lacking the O-methyl group on the tyrosyl residue." []
synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Demethylpuromycin" EXACT [KEGG COMPOUND:]
synonym: "C21H27N7O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVZJDPXVSWFFJJ-YXDKPKCJSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58037
is_a: CHEBI:26404

[Term]
id: CHEBI:17939
name: puromycin
alt_id: CHEBI:45182
alt_id: CHEBI:8641
alt_id: CHEBI:26402
alt_id: CHEBI:14970
def: "An aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome." []
synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" RELATED [ChEBI:]
synonym: "puromycinum" RELATED INN [ChemIDplus:]
synonym: "puromycin" RELATED INN [ChemIDplus:]
synonym: "puromycine" RELATED INN [ChemIDplus:]
synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "puromicina" RELATED INN [ChemIDplus:]
synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:]
synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:]
synonym: "Achromycin" RELATED [ChemIDplus:]
synonym: "Puromycin" EXACT [KEGG COMPOUND:]
synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" RELATED [ChEBI:]
synonym: "C22H29N7O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:60255
is_a: CHEBI:26404

[Term]
id: CHEBI:35485
name: adenosine 1-oxide
def: "A N-oxide that has formula C10H13N5O5." []
synonym: "adenosine N1-oxide" RELATED [ChEBI:]
synonym: "adenosine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYSCKHGOLQAMAT-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:35580

[Term]
id: CHEBI:44481
name: N-ethyl-1-(2-iodoadenin-9-yl)-1-deoxy-beta-D-ribofuranuronamide
is_a: CHEBI:22260
is_a: CHEBI:37142

[Term]
id: CHEBI:39740
name: 2-fluoroadenosine
def: "An adenosine that has formula C10H12FN5O4." []
synonym: "6-amino-2-fluoro-9-beta-D-ribofuranosylpurine" RELATED [ChemIDplus:]
synonym: "2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:]
synonym: "2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12FN5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBUBKKRHXORPQB-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:37143

[Term]
id: CHEBI:47309
name: 2-chloro-2',3'-dideoxyadenosine
is_a: CHEBI:36683
is_a: CHEBI:22260
is_a: CHEBI:48442

[Term]
id: CHEBI:40179
name: 2',5'-dideoxy-5'-fluoroadenosine
is_a: CHEBI:22260
is_a: CHEBI:37143

[Term]
id: CHEBI:12060
name: 5'-deoxy-5'-fluoroadenosine
def: "An adenosine that has formula C10H12FN5O3." []
synonym: "5'-deoxy-5'-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-fluoro-5'-deoxyadenosine" RELATED [ChEBI:]
synonym: "9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:]
synonym: "6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine" RELATED [ChEBI:]
synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPVLKMICBYRPSX-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:37143

[Term]
id: CHEBI:39723
name: 2'-deoxy-2-fluoroadenosine
def: "An adenosine that has formula C10H12FN5O3." []
synonym: "5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:]
synonym: "2'-deoxy-2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWPYUXAXLRFWQC-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:37143

[Term]
id: CHEBI:1958
name: 5'-dehydroadenosine
def: "An adenosine that has formula C10H11N5O4." []
synonym: "5'-Dehydroadenosine" EXACT [KEGG COMPOUND:]
synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine" RELATED [IUPAC:]
synonym: "5'-deoxy-5'-oxoadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWNMDMYGRVHXDR-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260

[Term]
id: CHEBI:681569
name: clofarabine
def: "A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia." []
synonym: "clofarabina" RELATED INN [ChEBI:]
synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChemIDplus:]
synonym: "clofarabine" RELATED INN [KEGG DRUG:]
synonym: "clofarabinum" RELATED INN [ChEBI:]
synonym: "clofarabine" EXACT [ChEMBL:]
synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:]
synonym: "2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChEBI:]
synonym: "Cl-F-Ara-A" RELATED [ChEBI:]
synonym: "CAFdA" RELATED [ChEBI:]
synonym: "C10H11ClFN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:22260

[Term]
id: CHEBI:207282
name: adenosine-5'-(N-butyl)carboxamide
alt_id: CHEBI:706203
def: "The butyl amide of adenosine 5'-carboxylic acid." []
synonym: "9-(beta-D-ribofuranuronosyl)-9H-purin-6-amine butylamide" RELATED [ChEBI:]
synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-N-butylribofuranuronamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N6O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIGNEXCHXYOFBR-AEISUSGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33256
is_a: CHEBI:22260

[Term]
id: CHEBI:140261
name: adenosine-5'-(N-propyl)carboxamide
alt_id: CHEBI:705348
alt_id: CHEBI:206536
alt_id: CHEBI:277343
def: "The propyl amide of adenosine 5'-carboxylic acid." []
synonym: "1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide" RELATED [IUPAC:]
synonym: "C13H18N6O4" RELATED FORMULA [ChEBI:]
synonym: "CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQGKLARJCHZHSS-QRIDJOKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22260
is_a: CHEBI:33256

[Term]
id: CHEBI:46515
name: 9-beta-D-xylofuranosyladenine
is_a: CHEBI:21731

[Term]
id: CHEBI:47311
name: 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38315
is_a: CHEBI:26394

[Term]
id: CHEBI:16009
name: 9-riburonosyladenine
alt_id: CHEBI:2337
alt_id: CHEBI:12273
def: "A purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'." []
synonym: "adenosine 5'-carboxylic acid" RELATED [ChemIDplus:]
synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid" RELATED [ChemIDplus:]
synonym: "9-beta-D-ribofuranuronosyladenine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-beta-D-ribofuranuronosyl-9H-purin-6-amine" RELATED [IUPAC:]
synonym: "adenosine-5'-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Ado-5'-COOH" RELATED [ChemIDplus:]
synonym: "9-Riburonosyladenine" EXACT [KEGG COMPOUND:]
synonym: "C10H11N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBYWUFHJUDTSOC-SOVPELCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26394
relationship: is_conjugate_acid_of CHEBI:57605

[Term]
id: CHEBI:41421
name: 9-beta-D-erythrofuranosyladenine
is_a: CHEBI:21731

[Term]
id: CHEBI:43130
name: N(6)-(furan-2-ylmethyl)adenine
is_a: CHEBI:24129

[Term]
id: CHEBI:30756
name: adenin-9-yl group
synonym: "6-amino-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenine group" RELATED [ChEBI:]
synonym: "C5H4N5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:63057
name: EHNA
def: "A purine derivative having an adenine skeleton substituted at N-9 with a erythro-2-hydroxynonan-3-yl group; relative configuration." []
synonym: "rel-(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R*,S*)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [ChemIDplus:]
synonym: "erythro-9-(2-hydroxy-3-nonyl)adenine" RELATED [ChEBI:]
synonym: "erythro-9-(2-hydroxynonan-3-yl)adenine" RELATED [ChEBI:]
is_a: CHEBI:26401
relationship: has_parent_hydride CHEBI:16708

[Term]
id: CHEBI:63058
name: (2R,3S)-EHNA
def: "EHNA of absolute configuration 2R,3S." []
synonym: "(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,S)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [ChEBI:]
synonym: "C14H23N5O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOSAAWHGJUZBOG-MNOVXSKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63057

[Term]
id: CHEBI:63059
name: (2S,3R)-EHNA
def: "EHNA of absolute configuration 2S,3R." []
synonym: "(S,R)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol" RELATED [IUPAC:]
synonym: "(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23N5O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOSAAWHGJUZBOG-WDEREUQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63057

[Term]
id: CHEBI:16235
name: guanine
alt_id: CHEBI:14372
alt_id: CHEBI:14371
alt_id: CHEBI:5563
alt_id: CHEBI:42948
alt_id: CHEBI:24443
def: "A 2-aminopurine carrying a 6-oxo substituent." []
synonym: "Gua" RELATED [CBN:]
synonym: "2-amino-6-oxopurine" RELATED [ChEBI:]
synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG COMPOUND:]
synonym: "Guanine" EXACT [KEGG COMPOUND:]
synonym: "GUANINE" EXACT [PDBeChem:]
synonym: "G" RELATED [ChEBI:]
synonym: "C5H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26386
relationship: has_parent_hydride CHEBI:35589
is_a: CHEBI:25810
is_a: CHEBI:20702

[Term]
id: CHEBI:16750
name: guanosine
alt_id: CHEBI:42847
alt_id: CHEBI:24444
alt_id: CHEBI:5564
alt_id: CHEBI:42840
alt_id: CHEBI:14375
alt_id: CHEBI:471737
def: "A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond." []
synonym: "guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosin" RELATED [ChEBI:]
synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "Guanine riboside" RELATED [NIST Chemistry WebBook:]
synonym: "Guanine-9-beta-D-ribofuranoside" RELATED [NIST Chemistry WebBook:]
synonym: "2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:]
synonym: "2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one" RELATED [HMDB:]
synonym: "Guo" RELATED [CBN:]
synonym: "9-beta-D-ribofuranosyl-guanine" RELATED [HMDB:]
synonym: "Guanosine" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:25305
name: methylguanine
def: "A 2-aminopurine that is guanine bearing a single methyl substituent." []
is_a: CHEBI:20702
is_a: CHEBI:25810

[Term]
id: CHEBI:20689
name: 6-O-methylguanine
is_a: CHEBI:25305

[Term]
id: CHEBI:21803
name: 1-methylguanine
def: "A methylguanine that has formula C6H7N5O." []
synonym: "N1-methylguanine" RELATED [ChemIDplus:]
synonym: "2-amino-1-methyl-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(N)nc2[nH]cnc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFLVMTUMFYRZCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25305

[Term]
id: CHEBI:21818
name: N(2)-methylguanine
is_a: CHEBI:25305

[Term]
id: CHEBI:1604
name: 3-methylguanine
synonym: "3-Methylguanine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25305

[Term]
id: CHEBI:27564
name: 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one
alt_id: CHEBI:20133
def: "A 3-methylguanine that has formula C6H7N5O." []
synonym: "N(3)-methylguanine" RELATED [ChemIDplus:]
synonym: "2-amino-3-methyl-3,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(N)nc(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1604

[Term]
id: CHEBI:46892
name: 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one
def: "A 3-methylguanine that has formula C6H7N5O." []
synonym: "2-amino-3-methyl-3,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(N)nc(=O)c2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1604

[Term]
id: CHEBI:46893
name: 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one
def: "A 3-methylguanine that has formula C6H7N5O." []
synonym: "2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2[nH]cnc2c(=O)[nH]c1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:1604

[Term]
id: CHEBI:2274
name: 7-methylguanine
synonym: "7-Methylguanine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25305

[Term]
id: CHEBI:28664
name: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
alt_id: CHEBI:20793
def: "A 7-methylguanine that has formula C6H7N5O." []
synonym: "2-amino-1,7-dihydro-7-methyl-6H-purin-6-one" RELATED [ChemIDplus:]
synonym: "7-methylguanine" RELATED [ChemIDplus:]
synonym: "2-amino-7-methylhypoxanthine" RELATED [ChemIDplus:]
synonym: "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(7)-methylguanine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2274

[Term]
id: CHEBI:46894
name: 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one
def: "A 7-methylguanine that has formula C6H7N5O." []
synonym: "2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2[nH]c(=N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2274

[Term]
id: CHEBI:46897
name: 2-amino-7-methyl-7H-purin-6-ol
def: "A 7-methylguanine that has formula C6H7N5O." []
synonym: "2-amino-7-methyl-7H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2nc(N)nc(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2274

[Term]
id: CHEBI:24458
name: guanosines
is_a: CHEBI:26399

[Term]
id: CHEBI:25307
name: methylguanosine
def: "Any guanosine carrying one or more methyl substituents." []
synonym: "methylguanosines" RELATED [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:19062
name: 1-methylguanosine
def: "A methylguanosine that has formula C11H15N5O5." []
synonym: "1-methylguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-Methylguanosine" RELATED [ChemIDplus:]
synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTAIYTHAJQNQDW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25307

[Term]
id: CHEBI:19229
name: 2'-O-methylguanosine
def: "A methylguanosine that has formula C11H15N5O5." []
synonym: "2-amino-9-(2-O-methyl-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "Gm19" RELATED [ChemIDplus:]
synonym: "2'-O-methylguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVYNGSFVYRPRCG-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25307

[Term]
id: CHEBI:19289
name: N(2),N(2)-dimethylguanosine
def: "A methylguanosine that has formula C12H17N5O5." []
synonym: "N,N-dimethylguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2),N(2)-Dimethylguanosine" EXACT [ChemIDplus:]
synonym: "2-(dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "2,2-dimethylguanosine" RELATED [ChEBI:]
synonym: "C12H17N5O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSPURTUNRHNVGF-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25307

[Term]
id: CHEBI:19702
name: N(2)-methylguanosine
def: "A methylguanosine that has formula C11H15N5O5." []
synonym: "N-methylguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Methylguanosine" RELATED [ChemIDplus:]
synonym: "2-Methylguanosine" RELATED [ChemIDplus:]
synonym: "2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "N(2)-Methylguanosine" EXACT [ChemIDplus:]
synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:]
synonym: "CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLEHROROQDYRAW-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25307

[Term]
id: CHEBI:20794
name: 7-methylguanosine
synonym: "G" RELATED [ChEBI:]
synonym: "2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGHAROSJZRTIOK-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25307

[Term]
id: CHEBI:52826
name: 7-methylguanosin-5'-yl group
def: "A group formed by loss of a 5'-hydroxy group from the ribose moiety of 7-methylguanosine." []
synonym: "7-methylguanosin-5'-yl" RELATED [ChEBI:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24459

[Term]
id: CHEBI:39874
name: 3'-deoxyguanosine
is_a: CHEBI:36987
is_a: CHEBI:24458

[Term]
id: CHEBI:55418
name: nitroguanosine
def: "Any guanosine containing a nitro group." []
synonym: "nitroguanosines" RELATED [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:55419
name: 8-nitroguanosine
def: "Guanosine substituted at the purine 8-position by a nitro group." []
synonym: "2-imino-8-nitro-9-(beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N6O7" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGUOMRFOXYDMAH-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55418

[Term]
id: CHEBI:55423
name: O(5')-nitroguanosine
def: "Guanosine substituted at the ribosyl 5'-position by a nitro group." []
synonym: "2-imino-9-(5-O-nitro-beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-nitroguanosine" RELATED [ChEBI:]
synonym: "C10H12N6O7" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N6O7/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(23-9)1-22-16(20)21/h2-3,5-6,9,17-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMDMSKWVGJHQKV-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55418

[Term]
id: CHEBI:40304
name: 8-hydroxy-2'-deoxyguanosine
alt_id: CHEBI:61068
def: "Guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage." []
synonym: "2'-deoxy-8-hydroxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Oxo-7-hydrodeoxyguanosine" RELATED [ChemIDplus:]
synonym: "7,8-Dihydro-2'-deoxy-8-oxoguanosine" RELATED [ChemIDplus:]
synonym: "8-Oxo-2'-deoxyguanine" RELATED [ChemIDplus:]
synonym: "8-Oxo-dG" RELATED [ChemIDplus:]
synonym: "8-Hydroxydeoxyguanosine" RELATED [ChemIDplus:]
synonym: "8-Oxoguanosine" RELATED [ChemIDplus:]
synonym: "8-Oxo-7,8-dihydro-2'-deoxyguanosine" RELATED [ChemIDplus:]
synonym: "8-OHdG" RELATED [ChEBI:]
synonym: "8-HYDROXY-2'-DEOXYGUANOSINE" EXACT [PDBeChem:]
synonym: "8-oxo-2'-dG" RELATED [ChEBI:]
synonym: "2'-deoxy-8-oxoguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCAJQHYUCKICQH-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:61070
name: 8-chloro-2'-deoxyguanosine
def: "An organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system." []
synonym: "8-chloro-2'-dG" RELATED [ChEBI:]
synonym: "8-Cl-2'-dG" RELATED [ChEBI:]
synonym: "8-chloro-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12ClN5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12ClN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMJGYHICYATNGZ-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24458
is_a: CHEBI:36683

[Term]
id: CHEBI:61072
name: 8-bromo-2'-deoxyguanosine
def: "An organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system." []
synonym: "8-Br-2'-dG" RELATED [ChEBI:]
synonym: "8-bromo-2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-bromo-2'-dG" RELATED [ChEBI:]
synonym: "C10H12BrN5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKDXZFVCXWXGBQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:24458

[Term]
id: CHEBI:62030
name: N(2)-carboxyethylguanosine
def: "A guanosine derivative having a 1-carboxyethyl group attached at the N(2)-position." []
synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-alanine" RELATED [ChEBI:]
synonym: "CEGA,B" RELATED [ChEBI:]
synonym: "N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:]
synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:]
synonym: "CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4?,5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYXKXKDWVWQIOH-WEQFEWOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:62038
name: (R)-N(2)-carboxyethylguanosine
def: "An N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (R)-configuration." []
synonym: "(R)-N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:]
synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-D-alanine" RELATED [ChEBI:]
synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYXKXKDWVWQIOH-QWEIRQIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62030

[Term]
id: CHEBI:62039
name: (S)-N(2)-carboxyethylguanosine
def: "An N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (S)-configuration." []
synonym: "(S)-N(2)-(1-carboxyethyl)guanosine" RELATED [ChEBI:]
synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-L-alanine" RELATED [ChEBI:]
synonym: "C13H17N5O7" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYXKXKDWVWQIOH-LJRSMJOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62030

[Term]
id: CHEBI:62034
name: N(2)-carboxymethylguanosine
def: "A guanosine derivative having a carboxymethyl group attached at the N(2)-position." []
synonym: "CMG" RELATED [ChEBI:]
synonym: "N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-glycine" RELATED [ChEBI:]
synonym: "C12H15N5O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N5O7/c18-2-4-7(21)8(22)11(24-4)17-3-14-6-9(17)15-12(16-10(6)23)13-1-5(19)20/h3-4,7-8,11,18,21-22H,1-2H2,(H,19,20)(H2,13,15,16,23)/t4-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSAOPASVXKYEFD-TZQXKBMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24458

[Term]
id: CHEBI:30755
name: guanin-9-yl group
synonym: "2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52494

[Term]
id: CHEBI:60801
name: guanyl deoxyribonucleotide residue
def: "A deoxyribonucleotide residue in which the nucleobase moiety is guanine." []
is_a: CHEBI:55367

[Term]
id: CHEBI:63053
name: purmorphamine
def: "Purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group." []
synonym: "9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H32N6O2" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)n1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(Oc3cccc4ccccc34)nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYBHCRQFSFYWPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
relationship: has_parent_hydride CHEBI:35589
is_a: CHEBI:38785

[Term]
id: CHEBI:35602
name: chromene
synonym: "chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:23232

[Term]
id: CHEBI:35601
name: 2H-chromene
def: "A chromene that has formula C9H8O." []
synonym: "1,2-benzopyran" RELATED [ChemIDplus:]
synonym: "2H-1-benzopyran" RELATED [ChemIDplus:]
synonym: "Delta-3-chromene" RELATED [NIST Chemistry WebBook:]
synonym: "3-chromene" RELATED [NIST Chemistry WebBook:]
synonym: "2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYNSBQPICQTCGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35602

[Term]
id: CHEBI:2367
name: abyssinone I
def: "A monohydroxyflavanone that has formula C20H18O4." []
synonym: "Abyssinone I" EXACT [KEGG COMPOUND:]
synonym: "(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MITHUEHYZARDCT-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35601
is_a: CHEBI:38748

[Term]
id: CHEBI:35603
name: 4H-chromene
def: "A chromene that has formula C9H8O." []
synonym: "4H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4H-1-benzopyran" RELATED [NIST Chemistry WebBook:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1C=COc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCIDEANDDNSHQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35602

[Term]
id: CHEBI:27601
name: pteridine
alt_id: CHEBI:26372
alt_id: CHEBI:8626
def: "An ortho-fused heteroarene that has formula C6H4N4." []
synonym: "1,3,5,8-tetraazanaphthalene" RELATED [ChemIDplus:]
synonym: "azinepurine" RELATED [ChemIDplus:]
synonym: "pteridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pteridine" EXACT [KEGG COMPOUND:]
synonym: "C6H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cnc2ncncc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPNGPNLZQNNVQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:50893
is_a: CHEBI:52362
is_a: CHEBI:26373

[Term]
id: CHEBI:36114
name: chromenylium
def: "A chromene that has formula C9H7O." []
synonym: "chromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromenium" RELATED [ChEBI:]
synonym: "C9H7O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[o+]cccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPBGLQJDCUZXEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38180
is_a: CHEBI:23232

[Term]
id: CHEBI:36117
name: isochromene
synonym: "isochromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38761

[Term]
id: CHEBI:36115
name: 1H-isochromene
def: "An isochromene that has formula C9H8O." []
synonym: "1H-isochromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1OC=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFJCPDOGFAYSTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36117

[Term]
id: CHEBI:36116
name: 3H-isochromene
def: "An isochromene that has formula C9H8O." []
synonym: "3H-isochromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1OC=c2ccccc2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRZZTRULFLCGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36117

[Term]
id: CHEBI:36119
name: isochromenylium
def: "An isochromene that has formula C9H7O." []
synonym: "isochromenium" RELATED [ChEBI:]
synonym: "isochromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c[o+]ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQZLFOAQOCSCBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38180
is_a: CHEBI:38761

[Term]
id: CHEBI:36597
name: phthalazine
def: "An azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines." []
synonym: "benzo[d]pyridazine" RELATED [NIST Chemistry WebBook:]
synonym: "benzopyridazine" RELATED [ChEBI:]
synonym: "beta-phenodiazine" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-benzodiazine" RELATED [ChemIDplus:]
synonym: "2,3-diazanaphthalene" RELATED [ChemIDplus:]
synonym: "phthalazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cnncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFSXCDWNBUNEEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38768
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36616
name: quinoxaline
def: "An azaarene that is the 1,4-diaza analogue of naphthalene. The parent of the class of quinoxalines." []
synonym: "benzo[a]pyrazine" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-benzodiazine" RELATED [ChemIDplus:]
synonym: "benzopyrazine" RELATED [ChEBI:]
synonym: "1,4-naphthyridine" RELATED [NIST Chemistry WebBook:]
synonym: "benzoparadiazine" RELATED [ChemIDplus:]
synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-diazanaphthalene" RELATED [ChemIDplus:]
synonym: "Chinoxalin" RELATED [ChEBI:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nccnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSCHRSMBECNVNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38771
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:38890
name: quinoxalin-2-ol
synonym: "Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFRYUAVNPBUEIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38891

[Term]
id: CHEBI:36617
name: cinnoline
def: "An azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines." []
synonym: "cinnoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-diazanaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "benzopyridazine" RELATED [ChEBI:]
synonym: "benzo[c]pyridazine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-phenodiazine" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-benzodiazine" RELATED [ChemIDplus:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nnccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCZVZNOTHYJIEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38770
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36620
name: quinolizine
synonym: "quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38063

[Term]
id: CHEBI:36618
name: 4H-quinolizine
def: "A quinolizine that has formula C9H9N." []
synonym: "4H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C2C=CC=CN12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDRVFDDBLLKWRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36620

[Term]
id: CHEBI:36619
name: 9aH-quinolizine
def: "A quinolizine that has formula C9H9N." []
synonym: "9aH-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9N" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2C=CC=CN2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKOSGWKYFINVGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36620

[Term]
id: CHEBI:36645
name: 2H-quinolizine
def: "A quinolizine that has formula C9H9N." []
synonym: "2H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CN2C=CC=CC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHBPDRSACQBQET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36620

[Term]
id: CHEBI:36621
name: quinazoline
def: "An ortho-fused heteroarene that has formula C8H6N2." []
synonym: "5,6-benzopyrimidine" RELATED [ChemIDplus:]
synonym: "1,3-benzodiazine" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[a]pyrimidine" RELATED [ChEBI:]
synonym: "1,3-diazanaphthalene" RELATED [ChemIDplus:]
synonym: "Chinazolin" RELATED [ChEBI:]
synonym: "phenmiazine" RELATED [ChemIDplus:]
synonym: "quinazoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2ncncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWVCLYRUEFBMGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38530
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36622
name: benzimidazole
def: "Benzimidazole is a heterocyclic organic compound comprising fused benzene and imidazole rings." []
synonym: "Benzimidazol" RELATED [ChEBI:]
synonym: "benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:22715

[Term]
id: CHEBI:41275
name: 1H-benzimidazole
alt_id: CHEBI:41272
alt_id: CHEBI:3028
def: "The 1H-tautomer of benzimidazole." []
synonym: "BENZIMIDAZOLE" RELATED [PDBeChem:]
synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hbzim" RELATED [IUPAC:]
synonym: "benzoglyoxaline" RELATED [ChemIDplus:]
synonym: "Hbim" RELATED [IUPAC:]
synonym: "1,3-benzodiazole" RELATED [ChemIDplus:]
synonym: "1,3-diazaindene" RELATED [ChemIDplus:]
synonym: "azindole" RELATED [ChemIDplus:]
synonym: "benzimidazole" RELATED [IUPAC:]
synonym: "o-benzimidazole" RELATED [NIST Chemistry WebBook:]
synonym: "Benzimidazole" RELATED [KEGG COMPOUND:]
synonym: "C7H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33173
is_a: CHEBI:36622
is_a: CHEBI:38180

[Term]
id: CHEBI:45979
name: thiabendazole
alt_id: CHEBI:45977
alt_id: CHEBI:9526
def: "A benzimidazole that has formula C10H7N3S." []
synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" RELATED [PDBeChem:]
synonym: "Mintezol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBZ" RELATED [ChemIDplus:]
synonym: "MK 360" RELATED [ChemIDplus:]
synonym: "Equizole" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Thiabendazole" EXACT [KEGG COMPOUND:]
synonym: "Tiabendazole" RELATED [KEGG COMPOUND:]
synonym: "Thibenzole" RELATED BRAND_NAME [ChemIDplus:]
synonym: "4-(2-benzimidazolyl)thiazole" RELATED [ChemIDplus:]
synonym: "C10H7N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]c(nc2c1)-c1cscn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41275
is_a: CHEBI:22715

[Term]
id: CHEBI:40205
name: 5-methyl-1H-benzimidazole
alt_id: CHEBI:40201
alt_id: CHEBI:33069
def: "A member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group." []
synonym: "5-METHYLBENZIMIDAZOLE" RELATED [PDBeChem:]
synonym: "5-methyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methyl-1H-benzimidazole" RELATED [PDBeChem:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41275
is_a: CHEBI:24780

[Term]
id: CHEBI:6704
name: mebendazole
def: "A benzimidazole that has formula C16H13N3O3." []
synonym: "Mebendazole" EXACT [KEGG COMPOUND:]
synonym: "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:]
synonym: "MBDZ" RELATED [ChemIDplus:]
synonym: "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vermox" RELATED [ChemIDplus:]
synonym: "C16H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPXLLQIJSORQAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:41275
is_a: CHEBI:22715

[Term]
id: CHEBI:36623
name: 4H-benzimidazole
def: "A benzimidazole that has formula C7H6N2." []
synonym: "4H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C2N=CN=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSTRESXSGAUGKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36622

[Term]
id: CHEBI:36639
name: 2H-benzimidazole
def: "A benzimidazole that has formula C7H6N2." []
synonym: "2H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "C1N=c2ccccc2=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLMVLMCSXDIGSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36622

[Term]
id: CHEBI:36641
name: 3aH-benzimidazole
def: "A benzimidazole that has formula C7H6N2." []
synonym: "3aH-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2N=CN=C2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRKAZVNMMPXRKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36622

[Term]
id: CHEBI:36624
name: naphthyridine
synonym: "naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36625
name: 1,5-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,5-pyridopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "1,5-diazanaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "1,5-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2cccnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMLKTERJLVWEJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36626
name: 1,7-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,7-diazanaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "1,7-pyridopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2cnccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXBVNILGVJVVMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36627
name: 1,6-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,6-pyridopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "1,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-diazanaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ccncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSOSXKMEQPYESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36628
name: 1,8-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,8-diazanaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-pyridopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "napy" RELATED [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ncccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLBAYUMRQUHISI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36629
name: 2,7-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "2,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc2ccncc2cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCMMECMKVPHMDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36630
name: 2,6-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cnccc2cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSNMISUJOQAFRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36624

[Term]
id: CHEBI:36646
name: quinolizinium
def: "A quinolizine that has formula C9H8N." []
synonym: "2,5-didehydro-2H-quinolizin-5-ium" RELATED [IUPAC:]
synonym: "quinolizinium" EXACT [IUPAC:]
synonym: "4a-azonianaphthalene" RELATED [IUPAC:]
synonym: "5lambda(5)-quinolizin-5-ylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N" RELATED FORMULA [ChEBI:]
synonym: "c1cc[n+]2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUOHRXPYGSKUGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38180
is_a: CHEBI:38063

[Term]
id: CHEBI:36671
name: indazole
synonym: "indazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38769
is_a: CHEBI:38180

[Term]
id: CHEBI:36669
name: 1H-indazole
def: "An indazole that has formula C7H6N2." []
synonym: "2-azaindole" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-diazaindene" RELATED [ChemIDplus:]
synonym: "1H-indazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-benzopyrazole" RELATED [NIST Chemistry WebBook:]
synonym: "indazole" RELATED [ChemIDplus:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[nH]ncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAXOFTOLAUCFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36671

[Term]
id: CHEBI:36670
name: 2H-indazole
def: "An indazole that has formula C7H6N2." []
synonym: "2H-indazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2n[nH]cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAXOFTOLAUCFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36671

[Term]
id: CHEBI:36672
name: pyrrolizine
synonym: "pyrrolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38522

[Term]
id: CHEBI:36653
name: 1H-pyrrolizine
def: "A pyrrolizine that has formula C7H7N." []
synonym: "1H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cn2cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODMMNALOCMNQJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36672

[Term]
id: CHEBI:36673
name: 3H-pyrrolizine
def: "A pyrrolizine that has formula C7H7N." []
synonym: "3H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cccn12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHONATOJHSQDPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36672

[Term]
id: CHEBI:36790
name: benzofuran
synonym: "benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35259
is_a: CHEBI:35570

[Term]
id: CHEBI:35260
name: 1-benzofuran
alt_id: CHEBI:33075
alt_id: CHEBI:34570
alt_id: CHEBI:41220
def: "A benzofuran that has formula C8H6O." []
synonym: "1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "coumarone" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[b]furan" RELATED [NIST Chemistry WebBook:]
synonym: "cumarone" RELATED [NIST Chemistry WebBook:]
synonym: "coumaron" RELATED [ChemIDplus:]
synonym: "Benzofuran" RELATED [KEGG COMPOUND:]
synonym: "BENZOFURAN" RELATED [PDBeChem:]
synonym: "C8H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2occc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36790
is_a: CHEBI:38830

[Term]
id: CHEBI:35261
name: 2-benzofuran
def: "A benzofuran that has formula C8H6O." []
synonym: "2-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobenzofuran" RELATED [IUPAC:]
synonym: "C8H6O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cocc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXGVMFHEKMGWMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36790
is_a: CHEBI:38831

[Term]
id: CHEBI:35857
name: benzothiophene
synonym: "benzothiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38767

[Term]
id: CHEBI:35858
name: 1-benzothiophene
def: "A benzothiophene that has formula C8H6S." []
synonym: "1-thiaindene" RELATED [ChemIDplus:]
synonym: "benzothiofuran" RELATED [ChemIDplus:]
synonym: "benzo[b]thiophene" RELATED [NIST Chemistry WebBook:]
synonym: "thianaphthene" RELATED [ChemIDplus:]
synonym: "1-benzothiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6S" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2sccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCEHBMOGCRZNNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35857
is_a: CHEBI:38836

[Term]
id: CHEBI:36953
name: 2-benzothiophene
def: "A benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4." []
synonym: "benzo[c]thiophene" RELATED [NIST Chemistry WebBook:]
synonym: "2-benzothiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobenzothiophene" RELATED [ChEBI:]
synonym: "C8H6S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cscc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYTMVABTDYMBQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35857
is_a: CHEBI:38837

[Term]
id: CHEBI:38430
name: 1-benzazepine
def: "A benzazepine that has formula C10H9N." []
synonym: "1H-1-benzazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChEBI:]
synonym: "N1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQFQCHIDRBIESA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:35676
is_a: CHEBI:38180

[Term]
id: CHEBI:38431
name: 1,4-benzodiazepine
def: "A benzodiazepine that has formula C9H8N2." []
synonym: "1H-1,4-benzodiazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N2" RELATED FORMULA [ChEBI:]
synonym: "N1C=CN=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUJAGMICFDYKNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22720
is_a: CHEBI:35570

[Term]
id: CHEBI:5103
name: flumazenil
def: "A 1,4-benzodiazepine that has formula C15H14FN3O3." []
synonym: "flumazenilum" RELATED INN [ChemIDplus:]
synonym: "ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "flumazenilo" RELATED INN [ChemIDplus:]
synonym: "Lanexat" RELATED BRAND_NAME [DrugBank:]
synonym: "Anexate" RELATED BRAND_NAME [DrugBank:]
synonym: "flumazenil" RELATED INN [ChemIDplus:]
synonym: "C15H14FN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ncn2-c3ccc(F)cc3C(=O)N(C)Cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38431

[Term]
id: CHEBI:38581
name: oxazolo[4,5-b]pyridine
def: "An oxazolopyridine that has formula C6H4N2O." []
synonym: "[1,3]oxazolo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ncoc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNNHQVPFZIFNFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38765

[Term]
id: CHEBI:35874
name: imidazo[1,2-c]pyrimidine
def: "An imidazopyrimidine that has formula C6H5N3." []
synonym: "imidazo[1,2-c]pyrimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N3" RELATED FORMULA [ChEBI:]
synonym: "c1cc2nccn2cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQWQQQGKMHENOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35875
is_a: CHEBI:35570
is_a: CHEBI:38180

[Term]
id: CHEBI:29147
name: 3,N(4)-ethenocytosine
def: "An organic heterobicyclic compound that has formula C6H5N3O." []
synonym: "ethenocytosine" RELATED [ChEBI:]
synonym: "imidazo[1,2-c]pyrimidin-5(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,N(4)-Ethanocytosine" RELATED [ChemIDplus:]
synonym: "C6H5N3O" RELATED FORMULA [ChemIDplus:]
synonym: "C6H5N3O" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]ccc2nccn12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GICKXGZWALFYHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35874
is_a: CHEBI:27171

[Term]
id: CHEBI:38814
name: 1,3-benzoxazole
def: "A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5." []
synonym: "Benzoxazole" RELATED [ChemIDplus:]
synonym: "1-Oxa-3-aza-1H-indene" RELATED [ChemIDplus:]
synonym: "1-Oxa-3-azaindene" RELATED [ChemIDplus:]
synonym: "1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2ocnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCMCBBGGLRIHSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:51548

[Term]
id: CHEBI:39097
name: benzotriazine
synonym: "benzotriazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38180
is_a: CHEBI:35570
is_a: CHEBI:50893
is_a: CHEBI:51361

[Term]
id: CHEBI:38011
name: 1,2,4-benzotriazine
def: "A benzotriazine that has formula C7H5N3." []
synonym: "1,2,4-Benzotriazene" RELATED [ChemIDplus:]
synonym: "1,2,4-benzotriazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N3" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2nncnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDAXJBDYNVDMDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39097

[Term]
id: CHEBI:38010
name: apazone
def: "A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid." []
synonym: "Azapropazon" RELATED [ChemIDplus:]
synonym: "azapropazonum" RELATED INN [ChemIDplus:]
synonym: "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine" RELATED [ChemIDplus:]
synonym: "5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione" RELATED [ChemIDplus:]
synonym: "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine" RELATED [ChemIDplus:]
synonym: "azapropazona" RELATED INN [ChemIDplus:]
synonym: "Azapropazone" RELATED [ChemIDplus:]
synonym: "C16H20N4O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPHPHYZQRGLTBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38011
is_a: CHEBI:51361

[Term]
id: CHEBI:38586
name: 1,2,3-benzotriazine
def: "A benzotriazine that has formula C7H5N3." []
synonym: "1,2,3-benzotriazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N3" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nnncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWQPOVKKUWUEKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39097

[Term]
id: CHEBI:50092
name: 1H-pyrazolo[4,3-d]pyrimidine
def: "A mancude organic heterobicyclic parent that has formula C5H4N4." []
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1ncc2[nH]ncc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APXRHPDHORGIEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35570

[Term]
id: CHEBI:40279
name: allopurinol
alt_id: CHEBI:2601
alt_id: CHEBI:40276
def: "A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring." []
synonym: "4-Hydroxy-3,4-pyrazolopyrimidine" RELATED [ChemIDplus:]
synonym: "4-Hydroxypyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:]
synonym: "AL-100" RELATED [ChemIDplus:]
synonym: "4-Hydroxypyrazolyl(3,4-d)pyrimidine" RELATED [ChemIDplus:]
synonym: "4-Hydroxypyrazolopyrimidine" RELATED [ChemIDplus:]
synonym: "Allopurinolum" RELATED [ChemIDplus:]
synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one" RELATED [ChemIDplus:]
synonym: "4H-Pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:]
synonym: "4'-Hydroxypyrazolol(3,4-d)pyrimidine" RELATED [ChemIDplus:]
synonym: "Alopurinol" RELATED [ChemIDplus:]
synonym: "Zyloprim (TN)" RELATED [KEGG DRUG:]
synonym: "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:]
synonym: "1H-Pyrazolo(3,4-d)pyrimidin-4-ol" RELATED [ChemIDplus:]
synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:]
synonym: "Allopurinol" EXACT [KEGG DRUG:]
synonym: "4-HPP" RELATED [NIST Chemistry WebBook:]
synonym: "1H-pyrazolo[3,4-d]pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O" RELATED FORMULA [KEGG DRUG:]
synonym: "Oc1ncnc2[nH]ncc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:50092
is_a: CHEBI:27171

[Term]
id: CHEBI:51554
name: 1,2-benzoxazole
def: "A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5." []
synonym: "benz(d)isoxazole" RELATED [ChEBI:]
synonym: "4,5-Benzisoxazole" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Oxa-2-aza-1H-indene" RELATED [NIST Chemistry WebBook:]
synonym: "Indoxazene" RELATED [NIST Chemistry WebBook:]
synonym: "benzisoxazole" RELATED [ChEBI:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2oncc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTZQTRPPVKQPFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51545
is_a: CHEBI:35570

[Term]
id: CHEBI:51555
name: 2,1-benzoxazole
def: "A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4." []
synonym: "2,1-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,1-Benzisoxazole" RELATED [ChemIDplus:]
synonym: "Anthranil" RELATED [ChemIDplus:]
synonym: "Benz(c)isoxazole" RELATED [ChemIDplus:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2nocc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZKCAHQKNJXICB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51546
is_a: CHEBI:35570

[Term]
id: CHEBI:36416
name: mancude organic heterotricyclic parent
synonym: "mancude-ring organic heterotricyclic parents" RELATED [ChEBI:]
synonym: "mancude organic heterotricyclic parents" RELATED [ChEBI:]
is_a: CHEBI:35571
is_a: CHEBI:26979

[Term]
id: CHEBI:36417
name: phenanthroline
synonym: "phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:48835

[Term]
id: CHEBI:44975
name: 1,10-phenanthroline
alt_id: CHEBI:476
alt_id: CHEBI:44973
def: "A phenanthroline that has formula C12H8N2." []
synonym: "1,10-phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-diazaphenanthrene" RELATED [ChemIDplus:]
synonym: "o-Phenanthroline" RELATED [KEGG COMPOUND:]
synonym: "phen" RELATED [IUPAC:]
synonym: "orthophenanthroline" RELATED [ChemIDplus:]
synonym: "1,10-Phenanthroline" EXACT [KEGG COMPOUND:]
synonym: "1,10-PHENANTHROLINE" EXACT [PDBeChem:]
synonym: "C12H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cnc2c(c1)ccc1cccnc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36417

[Term]
id: CHEBI:36418
name: 1,7-phenanthroline
def: "A phenanthroline that has formula C12H8N2." []
synonym: "1,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2c(c1)ccc1ncccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZKOMUDCMCEDTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36417

[Term]
id: CHEBI:36419
name: 4,7-phenanthroline
def: "A phenanthroline that has formula C12H8N2." []
synonym: "4,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ccc3ncccc3c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATYUTWESAKQQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36417

[Term]
id: CHEBI:36421
name: phenanthridine
def: "An azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines." []
synonym: "3,4-benzoquinoline" RELATED [NIST Chemistry WebBook:]
synonym: "9-azaphenanthrene" RELATED [NIST Chemistry WebBook:]
synonym: "benzo[c]quinoline" RELATED [NIST Chemistry WebBook:]
synonym: "phenanthridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-benzoisoquinoline" RELATED [ChemIDplus:]
synonym: "6-phenanthridine" RELATED [ChemIDplus:]
synonym: "C13H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cnc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:51245
is_a: CHEBI:50893

[Term]
id: CHEBI:42478
name: ethidium
def: "The fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA." []
synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "homidium" RELATED [ChemIDplus:]
synonym: "ETHIDIUM" EXACT [PDBeChem:]
synonym: "ethidium cation" RELATED [ChemIDplus:]
synonym: "C21H20N3" RELATED FORMULA [ChEBI:]
synonym: "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTANTQQOYSUMLC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36421
is_a: CHEBI:51245

[Term]
id: CHEBI:36420
name: acridine
def: "A member of the acridines that has formula C13H9N." []
synonym: "dibenzo[b,e]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "10-azaanthracene" RELATED [ChemIDplus:]
synonym: "2,3-benzoquinoline" RELATED [ChemIDplus:]
synonym: "2,3,5,6-dibenzopyridine" RELATED [ChemIDplus:]
synonym: "acrydine" RELATED [NIST Chemistry WebBook:]
synonym: "acridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzo[b]quinoline" RELATED [NIST Chemistry WebBook:]
synonym: "9-azaanthracene" RELATED [ChemIDplus:]
synonym: "Akridin" RELATED [NIST Chemistry WebBook:]
synonym: "C13H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3ccccc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZBUGLKDJFMEHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:22213

[Term]
id: CHEBI:3391
name: carbazole
synonym: "Carbazole" EXACT [KEGG COMPOUND:]
synonym: "carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36416
is_a: CHEBI:48513
is_a: CHEBI:38180

[Term]
id: CHEBI:27543
name: 9H-carbazole
alt_id: CHEBI:23006
alt_id: CHEBI:40336
def: "A carbazole that has formula C12H9N." []
synonym: "dibenzopyrrole" RELATED [ChemIDplus:]
synonym: "diphenylenimide" RELATED [ChemIDplus:]
synonym: "dibenzo[b,d]pyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "carbazole" RELATED [ChemIDplus:]
synonym: "diphenylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "9-azafluorene" RELATED [ChemIDplus:]
synonym: "9H-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "9H-CARBAZOLE" EXACT [PDBeChem:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)[nH]c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJOBWOGCFQCDNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3391

[Term]
id: CHEBI:36422
name: 3H-carbazole
def: "A carbazole that has formula C12H9N." []
synonym: "3H-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2=Nc3ccccc3C2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWYHKRGWAKXZRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3391

[Term]
id: CHEBI:36423
name: 1H-carbazole
def: "A carbazole that has formula C12H9N." []
synonym: "1H-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C2C1=Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFLWECJWSGWVHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3391

[Term]
id: CHEBI:36424
name: 4aH-carbazole
def: "A carbazole that has formula C12H9N." []
synonym: "4aH-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2C(C=C1)=Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYBHWCLUGRHMCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3391

[Term]
id: CHEBI:36425
name: 8aH-carbazole
def: "A carbazole that has formula C12H9N." []
synonym: "8aH-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2N=c3ccccc3=C2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPQOUNREXIWOPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3391

[Term]
id: CHEBI:36430
name: perimidine
synonym: "perimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:39204

[Term]
id: CHEBI:36426
name: 1H-perimidine
def: "A perimidine that has formula C11H8N2." []
synonym: "1H-perimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "perimidine" RELATED [ChemIDplus:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cccc3[nH]cnc(c1)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAQTWLBJPNLKHT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36430

[Term]
id: CHEBI:36428
name: 4H-perimidine
def: "A perimidine that has formula C11H8N2." []
synonym: "4H-perimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cccc3ncnc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFZYWUYAXPKDBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36430

[Term]
id: CHEBI:36427
name: 6H-perimidine
def: "A perimidine that has formula C11H8N2." []
synonym: "6H-perimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2ncnc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDDROGCLHGDYSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36430

[Term]
id: CHEBI:36429
name: 9bH-perimidine
def: "A perimidine that has formula C11H8N2." []
synonym: "9bH-perimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2=CC=CC3=NC=NC(=C1)C23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQHUBOXHFILTPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36430

[Term]
id: CHEBI:36440
name: xanthene
synonym: "xanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38835

[Term]
id: CHEBI:10057
name: 9H-xanthene
def: "A xanthene that has formula C13H10O." []
synonym: "10H-9-oxaanthracene" RELATED [ChemIDplus:]
synonym: "Xanthene" RELATED [KEGG COMPOUND:]
synonym: "dibenzo[a,e]pyran" RELATED [NIST Chemistry WebBook:]
synonym: "9H-xanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthan" RELATED [KEGG COMPOUND:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJCOSYZMQJWQCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36440

[Term]
id: CHEBI:36441
name: 3H-xanthene
def: "A xanthene that has formula C13H10O." []
synonym: "3H-xanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2=Cc3ccccc3OC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WANKCLVBRDARAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36440

[Term]
id: CHEBI:36442
name: 4aH-xanthene
def: "A xanthene that has formula C13H10O." []
synonym: "4aH-xanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O" RELATED FORMULA [ChEBI:]
synonym: "O1C2C=CC=CC2=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKZBOPNPZRJVNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36440

[Term]
id: CHEBI:36674
name: phenazine
def: "A heteranthrene that has formula C12H8N2." []
synonym: "acridizine" RELATED [ChemIDplus:]
synonym: "phenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-diazaanthracene" RELATED [ChemIDplus:]
synonym: "dibenzo-p-diazine" RELATED [NIST Chemistry WebBook:]
synonym: "azophenylene" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzoparadiazine" RELATED [ChemIDplus:]
synonym: "dibenzopyrazine" RELATED [NIST Chemistry WebBook:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3ccccc3nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:36680
is_a: CHEBI:38180
is_a: CHEBI:39201
is_a: CHEBI:50893

[Term]
id: CHEBI:62221
name: 5-methylphenazine-1-carboxylate
def: "An iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively." []
synonym: "5-methylphenazin-5-ium-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyl-phenazine-1-carboxylate" RELATED [UniProt:]
synonym: "C14H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBQUROCKWAJPFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36674
is_a: CHEBI:35285

[Term]
id: CHEBI:36677
name: benzo[de]isoquinoline
synonym: "benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:39200

[Term]
id: CHEBI:36676
name: 1H-benzo[de]isoquinoline
def: "A benzo[de]isoquinoline that has formula C12H9N." []
synonym: "1H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1N=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVGHEZGKZFPGKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36677

[Term]
id: CHEBI:36678
name: 4H-benzo[de]isoquinoline
def: "A benzo[de]isoquinoline that has formula C12H9N." []
synonym: "4H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cccc3cncc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFMHAJFQKXJPDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36677

[Term]
id: CHEBI:36679
name: 6H-benzo[de]isoquinoline
def: "A benzo[de]isoquinoline that has formula C12H9N." []
synonym: "6H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cncc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCUJKHVOYDSFCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36677

[Term]
id: CHEBI:36690
name: imidazo[2,1-i]purine
synonym: "imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:39202

[Term]
id: CHEBI:42173
name: 3H-imidazo[2,1-i]purine
alt_id: CHEBI:36689
alt_id: CHEBI:42167
def: "An imidazo[2,1-i]purine that has formula C7H5N5." []
synonym: "3H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N5" RELATED FORMULA [ChEBI:]
synonym: "c1cn2cnc3[nH]cnc3c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGVOXGPIHFKUGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36690

[Term]
id: CHEBI:36708
name: 1H-imidazo[4,5-c]quinoline
def: "An imidazoquinoline that has formula C10H7N3." []
synonym: "1H-imidazo[4,5-c]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7N3" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ncc1nc[nH]c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITIRVXDSMXFTPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38776

[Term]
id: CHEBI:37321
name: benzo[g]pteridine
def: "A benzopteridine that has formula C10H6N4." []
synonym: "benzo[g]pteridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N4" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3ncncc3nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTZVACANDIHKJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:38925
is_a: CHEBI:50893

[Term]
id: CHEBI:37932
name: phenothiazine
synonym: "phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenothiazin" RELATED [ChEBI:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:38093

[Term]
id: CHEBI:37931
name: 10H-phenothiazine
def: "A phenothiazine that has formula C12H9NS." []
synonym: "10H-Phenothiazin" RELATED [NIST Chemistry WebBook:]
synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzo-1,4-thiazine" RELATED [ChemIDplus:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
synonym: "N1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJFKNYWRSNBZNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37932

[Term]
id: CHEBI:8435
name: prochlorperazine
alt_id: CHEBI:59073
def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." []
synonym: "Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:]
synonym: "N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine" RELATED [ChemIDplus:]
synonym: "Prochlorpermazine" RELATED [ChemIDplus:]
synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prochlorpromazine" RELATED [ChemIDplus:]
synonym: "proclorperazina" RELATED INN [ChEBI:]
synonym: "prochlorperazine" RELATED INN [ChEBI:]
synonym: "Prochlorperazine" EXACT [KEGG COMPOUND:]
synonym: "3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "Procloperazine" RELATED [ChemIDplus:]
synonym: "prochlorperazinum" RELATED INN [ChEBI:]
synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "Prochlorperazin" RELATED [ChemIDplus:]
synonym: "prochlorperazine" RELATED INN [ChEBI:]
synonym: "3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine" RELATED [ChemIDplus:]
synonym: "C20H24ClN3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:46845
is_a: CHEBI:46920
relationship: has_parent_hydride CHEBI:37931

[Term]
id: CHEBI:31838
name: metiazinic acid
def: "Phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group." []
synonym: "2-(10-Methyl-2-phenothiazinyl)essigsaeure" RELATED [ChemIDplus:]
synonym: "acide metiazinique" RELATED INN [ChemIDplus:]
synonym: "Methiazinic acid" RELATED [ChemIDplus:]
synonym: "N-Methyl-3-phenothiazinylacetic acid" RELATED [ChemIDplus:]
synonym: "10-Methylphenothiazine-2-acetic acid" RELATED [ChemIDplus:]
synonym: "(10-Methyl-2-phenothiazinyl)acetic acid" RELATED [ChemIDplus:]
synonym: "(10-methyl-10H-phenothiazin-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acidum metiazinicum" RELATED INN [ChemIDplus:]
synonym: "acido metiazinico" RELATED INN [ChemIDplus:]
synonym: "metiazinic acid" RELATED INN [KEGG DRUG:]
synonym: "C15H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CN1c2ccccc2Sc2ccc(CC(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMINNBXUMGNKMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093

[Term]
id: CHEBI:37933
name: 4aH-phenothiazine
def: "A phenothiazine that has formula C12H9NS." []
synonym: "4aH-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
synonym: "S1C2C=CC=CC2=Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTOHXUCINHSOMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37932

[Term]
id: CHEBI:37934
name: 1H-phenothiazine
def: "A phenothiazine that has formula C12H9NS." []
synonym: "1H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C2Sc3ccccc3N=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWXDTDWOYQPERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37932

[Term]
id: CHEBI:37935
name: 3H-phenothiazine
def: "A phenothiazine that has formula C12H9NS." []
synonym: "3H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2=Nc3ccccc3SC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIICCGOYRVMEPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37932

[Term]
id: CHEBI:38053
name: tri-s-triazine
def: "A heptaazaphenalene that has formula C6H3N7." []
synonym: "1,3,4,6,7,9,9b-heptaazaphenalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N7" RELATED FORMULA [ChEBI:]
synonym: "c1nc2ncnc3ncnc(n1)n23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKZXTOPFCDDGGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:39193

[Term]
id: CHEBI:23681
name: dibenzothiophene
def: "A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions." []
synonym: "dibenzothiophene" EXACT [ChemIDplus:]
synonym: "alpha-thiafluorene" RELATED [NIST Chemistry WebBook:]
synonym: "9-thiafluorene" RELATED [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-2,2'-diyl sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "diphenylene sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzo[b,d]thiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)sc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYYZUPMFVPLQIF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23684
is_a: CHEBI:36416

[Term]
id: CHEBI:17212
name: dibenzothiophene-1,2-diol
alt_id: CHEBI:505
alt_id: CHEBI:11157
def: "A dibenzothiophene that has formula C12H8O2S." []
synonym: "dibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydroxydibenzothiophene" RELATED [KEGG COMPOUND:]
synonym: "C12H8O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKHFOUIAKVUCEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23681
is_a: CHEBI:23684

[Term]
id: CHEBI:28891
name: oxanthrene
alt_id: CHEBI:4497
alt_id: CHEBI:23678
def: "A heteranthrene that has formula C12H8O2." []
synonym: "oxanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dibenzo[1,4]dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzodioxin" RELATED [ChemIDplus:]
synonym: "diphenylene dioxide" RELATED [ChemIDplus:]
synonym: "phenodioxin" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzo[b,e][1,4]dioxine" RELATED [IUPAC:]
synonym: "dibenzo[1,4]dioxine" RELATED [IUPAC:]
synonym: "dibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "Dibenzo-p-dioxin" RELATED [KEGG COMPOUND:]
synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFBOHOGPQUYFRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36680
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:38104
is_a: CHEBI:23825

[Term]
id: CHEBI:47802
name: 5H-dibenzo[b,f]azepine
def: "A dibenzoazepine that has formula C14H11N." []
synonym: "2,2'-iminostilbene" RELATED [ChemIDplus:]
synonym: "dibenz(b,f)azepine" RELATED [NIST Chemistry WebBook:]
synonym: "5H-Dibenz[b,f]azepin" RELATED [NIST Chemistry WebBook:]
synonym: "5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,6,7-dibenzazepine" RELATED [NIST Chemistry WebBook:]
synonym: "o,o'-iminostilbene" RELATED [NIST Chemistry WebBook:]
synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iminostilbene" RELATED [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36416
is_a: CHEBI:47804

[Term]
id: CHEBI:51056
name: thioxanthene
synonym: "thioxanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioxanthen" RELATED [ChEBI:]
synonym: "C13H10S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50930
is_a: CHEBI:36416

[Term]
id: CHEBI:51055
name: 9H-thioxanthene
def: "A thioxanthene that has formula C13H10S." []
synonym: "9H-thioxanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioxanthine" RELATED [ChemIDplus:]
synonym: "thioxanthene" RELATED [NIST Chemistry WebBook:]
synonym: "C13H10S" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQJUJGAVDBINPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51056

[Term]
id: CHEBI:109895
name: beta-carboline
def: "The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring." []
synonym: "Norharman" RELATED [ChemIDplus:]
synonym: "9H-beta-carboline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Azacarbazole" RELATED [ChemIDplus:]
synonym: "2,9-Diazafluorene" RELATED [ChemIDplus:]
synonym: "9H-beta-Carboline" RELATED [ChEMBL:]
synonym: "Norharmane" RELATED [ChemIDplus:]
synonym: "9H-pyrido[3,4-b]indole" RELATED [ChEBI:]
synonym: "beta-carboline" EXACT [ChEMBL:]
synonym: "Carbazoline" RELATED [ChemIDplus:]
synonym: "9H-Pyrido(3,4-B)indole" RELATED [ChemIDplus:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)[nH]c1cnccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60834
is_a: CHEBI:36416

[Term]
id: CHEBI:36388
name: saturated organic heterocyclic parent
synonym: "saturated heterocyclic parent hydrides" RELATED [ChEBI:]
synonym: "saturated organic heterocyclic parents" RELATED [ChEBI:]
synonym: "saturated heterocyclic parent hydride" RELATED [ChEBI:]
is_a: CHEBI:35552

[Term]
id: CHEBI:36389
name: saturated organic heteromonocyclic parent
synonym: "saturated heteromonocyclic parent hydrides" RELATED [ChEBI:]
synonym: "saturated heteromonocyclic parent hydride" RELATED [ChEBI:]
synonym: "saturated organic heteromonocyclic parents" RELATED [ChEBI:]
is_a: CHEBI:36388
is_a: CHEBI:25693

[Term]
id: CHEBI:27561
name: oxirane
alt_id: CHEBI:4900
alt_id: CHEBI:24001
def: "A three-membered heterocycle of two carbon atoms and one oxygen atom." []
synonym: "Anprolene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-epoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "ETO" RELATED [ChemIDplus:]
synonym: "Dimethylene oxide" RELATED [ChemIDplus:]
synonym: "epoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "ethene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Anproline" RELATED [ChemIDplus:]
synonym: "1,2-Epoxyaethan" RELATED [ChemIDplus:]
synonym: "Amprolene" RELATED [ChemIDplus:]
synonym: "oxyde d'ethylene" RELATED [ChemIDplus:]
synonym: "oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxacyclopropane" RELATED [ChemIDplus:]
synonym: "Oxane" RELATED [ChemIDplus:]
synonym: "Dihydrooxirene" RELATED [ChemIDplus:]
synonym: "Oxidoethane" RELATED [ChemIDplus:]
synonym: "Aethylenoxid" RELATED [ChemIDplus:]
synonym: "Oxyfume" RELATED [ChEBI:]
synonym: "Ethylene oxide" RELATED [KEGG COMPOUND:]
synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:30721
name: epoxy group
synonym: "oxirane-2,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxy" RELATED [ChEBI:]
synonym: "C2H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:32955
name: epoxide
alt_id: CHEBI:4812
alt_id: CHEBI:23930
alt_id: CHEBI:13828
def: "A subclass of epoxy compounds containing a saturated three-membered cyclic ether; thus oxirane derivatives." []
synonym: "epoxides" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxides" RELATED [ChEBI:]
synonym: "Alkene oxide" RELATED [KEGG COMPOUND:]
synonym: "Olefin oxide" RELATED [KEGG COMPOUND:]
synonym: "Epoxide" EXACT [KEGG COMPOUND:]
synonym: "an epoxide" RELATED [UniProt:]
synonym: "C2H2OR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37407
relationship: has_parent_hydride CHEBI:27561

[Term]
id: CHEBI:37410
name: arene epoxide
def: "Any epoxide formally derived from an arene by the 1,2 addition of an oxygen atom to a double bond." []
synonym: "arene epoxide" EXACT [IUPAC:]
synonym: "arene epoxides" RELATED [ChEBI:]
synonym: "arene oxides" RELATED [IUPAC:]
synonym: "arene epoxides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:32955

[Term]
id: CHEBI:25959
name: phenanthrene oxide
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25961
is_a: CHEBI:37410

[Term]
id: CHEBI:28668
name: 1,2-epoxy-1,2-dihydrophenanthrene
alt_id: CHEBI:8052
alt_id: CHEBI:25952
def: "A phenanthrene oxide that has formula C14H10O." []
synonym: "1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-epoxy-1,2-dihydro-phenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene 1,2-oxide" RELATED [ChEBI:]
synonym: "1a,9a-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:]
synonym: "Phenanthrene-1,2-oxide" RELATED [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1C2C=Cc3c(ccc4ccccc34)C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25959

[Term]
id: CHEBI:37094
name: (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene
def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." []
synonym: "(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28668

[Term]
id: CHEBI:37095
name: (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene
def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." []
synonym: "(1aR,9aS)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-UONOGXRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28668

[Term]
id: CHEBI:25955
name: 3,4-epoxy-3,4-dihydrophenanthrene
def: "A phenanthrene oxide that has formula C14H10O." []
synonym: "phenanthrene-3,4-oxide" RELATED [UM-BBD:]
synonym: "1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthrene 3,4-oxide" RELATED [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1C2C=Cc3ccc4ccccc4c3C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25959

[Term]
id: CHEBI:37101
name: (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene
def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." []
synonym: "(1aR,9cS)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-TZMCWYRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25955

[Term]
id: CHEBI:37103
name: (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene
def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." []
synonym: "(1aS,9cR)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25955

[Term]
id: CHEBI:25957
name: 9,10-epoxy-9,10-dihydrophenanthrene
def: "A phenanthrene oxide that has formula C14H10O." []
synonym: "phenanthrene-9,10-oxide" RELATED [UM-BBD:]
synonym: "phenanthrene-9,10-epoxide" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-dihydro-9,10-epoxyphenanthrene" RELATED [ChemIDplus:]
synonym: "phenanthrene 9,10-oxide" RELATED [ChemIDplus:]
synonym: "1a,9b-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:]
synonym: "9,10-epoxy-9,10-dihydro-phenanthrene" RELATED [UM-BBD:]
synonym: "1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-epoxy-9,10-dihydrophenanthrene" EXACT [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [UM-BBD:]
synonym: "O1C2C1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXPGRGGVENWVBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25959

[Term]
id: CHEBI:27950
name: (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene
alt_id: CHEBI:8054
def: "A 9,10-epoxy-9,10-dihydrophenanthrene that has formula C14H10O." []
synonym: "(1aR,9bS)-1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenanthrene-9,10-oxide" RELATED [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXPGRGGVENWVBD-OKILXGFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25957

[Term]
id: CHEBI:34048
name: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
def: "A tetralin that has formula C10H10O3." []
synonym: "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C(O)c2ccccc2C2OC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSJRQRRQDAPNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36786
is_a: CHEBI:32955

[Term]
id: CHEBI:18718
name: epibromohydrin
def: "An epoxide that has formula C3H5BrO." []
synonym: "2-(bromomethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-bromo-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:]
synonym: "epibromhydrin" RELATED [NIST Chemistry WebBook:]
synonym: "(bromomethyl)oxirane" RELATED [NIST Chemistry WebBook:]
synonym: "(RS)-3-bromo-1,2-epoxypropane" RELATED [UM-BBD:]
synonym: "1-bromo-2,3-epoxypropane" RELATED [NIST Chemistry WebBook:]
synonym: "(bromomethyl)ethylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "3-bromopropylene oxide" RELATED [UM-BBD:]
synonym: "alpha-epibromohydrin" RELATED [ChemIDplus:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "BrCC1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKIPXFAANLTWBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:38685
name: 1,2-epoxypropane
alt_id: CHEBI:23934
alt_id: CHEBI:11158
def: "An epoxide that has formula C3H6O." []
synonym: "methyloxacyclopropane" RELATED [ChemIDplus:]
synonym: "2,3-epoxypropane" RELATED [ChemIDplus:]
synonym: "1,2-propylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "methyloxirane" RELATED [NIST Chemistry WebBook:]
synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxypropane" RELATED [ChemIDplus:]
synonym: "propylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C1(C)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:28985
name: (R)-1,2-epoxypropane
alt_id: CHEBI:18641
alt_id: CHEBI:302
def: "A 1,2-epoxypropane that has formula C3H6O." []
synonym: "(+)-methyloxirane" RELATED [ChemIDplus:]
synonym: "(R)-(+)-propylene oxide" RELATED [ChemIDplus:]
synonym: "(R)-(+)-1,2-epoxypropane" RELATED [ChemIDplus:]
synonym: "(R)-propylene oxide" RELATED [ChemIDplus:]
synonym: "(R)-epoxypropane" RELATED [ChemIDplus:]
synonym: "(2R)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-propylene oxide" RELATED [ChemIDplus:]
synonym: "(R)-methyloxirane" RELATED [ChemIDplus:]
synonym: "(R)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38685

[Term]
id: CHEBI:37145
name: (S)-epichlorohydrin
def: "An epichlorohydrin that has formula C3H5ClO." []
synonym: "(2S)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-epichlorohydrin" EXACT [ChemIDplus:]
synonym: "(S)-(chloromethyl)oxirane" RELATED [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCl)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37144

[Term]
id: CHEBI:28982
name: (S)-1,2-epoxypropane
alt_id: CHEBI:369
alt_id: CHEBI:18725
def: "A 1,2-epoxypropane that has formula C3H6O." []
synonym: "(S)-epoxypropane" RELATED [ChEBI:]
synonym: "(-)-methyloxirane" RELATED [ChemIDplus:]
synonym: "(2S)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-propylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-propylene oxide" RELATED [ChemIDplus:]
synonym: "(S)-methyloxirane" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(-)-1,2-epoxypropane" RELATED [ChemIDplus:]
synonym: "(S)-propylene oxide" RELATED [ChemIDplus:]
synonym: "(S)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38685

[Term]
id: CHEBI:18662
name: (R)-epichlorohydrin
def: "An epichlorohydrin that has formula C3H5ClO." []
synonym: "(R)-(-)-epichlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-epichlorohydrin" EXACT [ChemIDplus:]
synonym: "(R)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:]
synonym: "(2R)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(chloromethyl)oxirane" RELATED [NIST Chemistry WebBook:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCl)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37144

[Term]
id: CHEBI:37144
name: epichlorohydrin
alt_id: CHEBI:18720
alt_id: CHEBI:34737
def: "An epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine." []
synonym: "(chloromethyl)ethylene oxide" RELATED [ChemIDplus:]
synonym: "chloromethyloxirane" RELATED [ChemIDplus:]
synonym: "3-chloro-1,2-epoxypropane" RELATED [ChemIDplus:]
synonym: "gamma-chloropropylene oxide" RELATED [UM-BBD:]
synonym: "2,3-epoxypropyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-epichlorohydrin" RELATED [NIST Chemistry WebBook:]
synonym: "(RS)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:]
synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epichlorohydrin" EXACT [KEGG COMPOUND:]
synonym: "1-Chloro-2,3-epoxypropane" RELATED [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:32955

[Term]
id: CHEBI:50006
name: stilbene oxide
def: "An epoxide that has formula C14H12O." []
synonym: "2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O" RELATED FORMULA [ChemIDplus:]
synonym: "O1C(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:50004
name: cis-stilbene oxide
def: "A stilbene oxide that has formula C14H12O." []
synonym: "(2R,3S)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:]
synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-OKILXGFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50006

[Term]
id: CHEBI:50005
name: trans-stilbene oxide
synonym: "trans-1,2-Diphenylethylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "TSO" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-Diphenyloxirane" RELATED [ChemIDplus:]
synonym: "trans-Stilbene epoxide" RELATED [ChemIDplus:]
synonym: "trans-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50006

[Term]
id: CHEBI:50009
name: S-trans-stilbene oxide
def: "A trans-stilbene oxide that has formula C14H12O." []
synonym: "(S,S)-stilbene oxide" RELATED [ChEBI:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50005

[Term]
id: CHEBI:50008
name: R-trans-stilbene oxide
def: "A trans-stilbene oxide that has formula C14H12O." []
synonym: "(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-stilbene oxide" RELATED [ChEBI:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@@H]([C@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50005

[Term]
id: CHEBI:23704
name: diepoxybutane
def: "An epoxide that has formula C4H6O2." []
synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bioxirane" RELATED [NIST Chemistry WebBook:]
synonym: "DEB" RELATED [NIST Chemistry WebBook:]
synonym: "dioxybutadiene" RELATED [ChemIDplus:]
synonym: "butane diepoxide" RELATED [NIST Chemistry WebBook:]
synonym: "1,2:3,4-diepoxybutane" RELATED [ChemIDplus:]
synonym: "1,2:3,4-butadiene diepoxide" RELATED [ChemIDplus:]
synonym: "1,1'-bi[ethylene oxide]" RELATED [NIST Chemistry WebBook:]
synonym: "butadiene diepoxide" RELATED [NIST Chemistry WebBook:]
synonym: "butadiene dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "Butadiendioxyd" RELATED [ChemIDplus:]
synonym: "1,2:3,4-dianhydrothreitol" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-butadiene diepoxide" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1OC1C1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:51046
name: meso-diepoxybutane
def: "A diepoxybutane that has formula C4H6O2." []
synonym: "(R*,S*)-2,2'-bioxirane" RELATED [ChemIDplus:]
synonym: "meso-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:]
synonym: "(2R,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythritol anhydride" RELATED [ChemIDplus:]
synonym: "(R*,S*)-diepoxybutane" RELATED [ChemIDplus:]
synonym: "1,2:3,4-dianhydroerythritol" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@H]1[C@@H]1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23704

[Term]
id: CHEBI:51049
name: (R*,R*)-diepoxybutane
synonym: "(+-)-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R*,R*)-(+-)-2,2'-bioxirane" RELATED [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23704

[Term]
id: CHEBI:51047
name: (S,S)-diepoxybutane
def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." []
synonym: "L-erythritol anhydride" RELATED [ChemIDplus:]
synonym: "(S-(R*,R*))-2,2'-bioxirane" RELATED [ChemIDplus:]
synonym: "(2S,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-diepoxybutane" RELATED [NIST Chemistry WebBook:]
synonym: "L-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:]
synonym: "(2S,3S)-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:]
synonym: "1,2:3,4-dianhydro-L-threitol" RELATED [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@@H]1[C@@H]1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51049

[Term]
id: CHEBI:51048
name: (R,R)-diepoxybutane
def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." []
synonym: "(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@H]1[C@H]1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51049

[Term]
id: CHEBI:59001
name: 4-vinylcyclohexene dioxide
def: "The diepoxide of 4-vinylcyclohexene." []
synonym: "4-Vinyl-1,2-cyclohexene diepoxide" RELATED [ChemIDplus:]
synonym: "3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:]
synonym: "3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:]
synonym: "3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinyl cyclohexene dioxide" RELATED [ChemIDplus:]
synonym: "1-Ethyleneoxy-3,4-epoxycyclohexane" RELATED [ChemIDplus:]
synonym: "4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:]
synonym: "4-Vinylcyclohexene diepoxide" RELATED [ChemIDplus:]
synonym: "1-Epoxyethyl-3,4-epoxycyclohexane" RELATED [ChemIDplus:]
synonym: "1-Vinyl-3-cyclohexene dioxide" RELATED [ChemIDplus:]
synonym: "4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:]
synonym: "3-Oxiranyl-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:]
synonym: "Vinyl cyclohexene diepoxide" RELATED [ChemIDplus:]
synonym: "4-Vinyl-1-cyclohexene dioxide" RELATED [ChemIDplus:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "C1CC2OC2CC1C1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OECTYKWYRCHAKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:9688
name: trichodermin
alt_id: CHEBI:552470
def: "A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor." []
synonym: "12,13-Epoxytrichothec-9-en-4-ol acetate" RELATED [ChemIDplus:]
synonym: "(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H24O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNEGCRMUYSKRRR-NWHWRWDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:38163

[Term]
id: CHEBI:28888
name: trichloroepoxyethane
alt_id: CHEBI:9382
alt_id: CHEBI:27100
def: "An epoxide that has formula C2HCl3O." []
synonym: "trichloro-oxirane" RELATED [ChemIDplus:]
synonym: "1,1,2-trichloroepoxyethane" RELATED [ChemIDplus:]
synonym: "trichloroepoxyethane" EXACT [ChemIDplus:]
synonym: "2,2,3-trichlorooxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxy-1,1,2-trichloroethane" RELATED [ChemIDplus:]
synonym: "TCE epoxide" RELATED [KEGG COMPOUND:]
synonym: "Trichloroethylene epoxide" RELATED [KEGG COMPOUND:]
synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1OC1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMMXCVYESRODNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32955

[Term]
id: CHEBI:29129
name: 2-chlorooxirane
def: "An organochlorine compound that has formula C2H3ClO." []
synonym: "2-Chlorooxirane" EXACT [ChemIDplus:]
synonym: "Monochloroethylene oxide" RELATED [ChemIDplus:]
synonym: "Chloroepoxyethane" RELATED [ChemIDplus:]
synonym: "1-Chlorooxirane" RELATED [ChemIDplus:]
synonym: "2-chlorooxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylene oxide" RELATED [ChemIDplus:]
synonym: "Chlorooxirane" RELATED [ChemIDplus:]
synonym: "C2H3ClO" RELATED FORMULA [ChemIDplus:]
synonym: "ClC1CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBNCHVFLFSFIGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:27561
is_a: CHEBI:36683

[Term]
id: CHEBI:33135
name: pyrrolidine
def: "A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family." []
synonym: "pyrrolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydropyrrole" RELATED [ChemIDplus:]
synonym: "tetramethylenimine" RELATED [ChemIDplus:]
synonym: "azolidine" RELATED [ChemIDplus:]
synonym: "C4H9N" RELATED FORMULA [ChEBI:]
synonym: "C1CCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38260
is_a: CHEBI:37949
relationship: is_conjugate_base_of CHEBI:52145

[Term]
id: CHEBI:28568
name: piperazine
alt_id: CHEBI:8235
alt_id: CHEBI:26143
def: "An azacycloalkane that has formula C4H10N2." []
synonym: "piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vermizine (TN)" RELATED [KEGG DRUG:]
synonym: "Diethylenediamine" RELATED [KEGG COMPOUND:]
synonym: "Piperazine" EXACT [KEGG COMPOUND:]
synonym: "C4H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37949
is_a: CHEBI:26144

[Term]
id: CHEBI:33138
name: pyrazolidine
def: "An azacycloalkane that is the 1,2-diaza derivative of cyclopentane" []
synonym: "1,2-diazacyclopentane" RELATED [ChEBI:]
synonym: "tetrahydropyrazole" RELATED [ChEBI:]
synonym: "pyrazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1CNNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=USPWKWBDZOARPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38312
is_a: CHEBI:37949

[Term]
id: CHEBI:33137
name: imidazolidine
def: "A member of the imidazolidines that has formula C3H8N2." []
synonym: "imidazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1CNCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRYCSMQKUKOKBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38261
is_a: CHEBI:37949

[Term]
id: CHEBI:34856
name: morpholine
def: "A saturated organic heteromonocyclic parent that has formula C4H9NO." []
synonym: "Tetrahydro-1,4-oxazine" RELATED [KEGG COMPOUND:]
synonym: "morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morpholine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1COCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38785

[Term]
id: CHEBI:36392
name: thiomorpholine
def: "A saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur." []
synonym: "1-thia-4-azacyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydro-1,4-thiazine" RELATED [NIST Chemistry WebBook:]
synonym: "thiazolidinane" RELATED [ChemIDplus:]
synonym: "parathiazan" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-Thiazan" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-thiazane" RELATED [NIST Chemistry WebBook:]
synonym: "thiomorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiamorpholine" RELATED [ChemIDplus:]
synonym: "C4H9NS" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRNULMACUQOKMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:36393

[Term]
id: CHEBI:30965
name: oxetane
def: "A member of the oxetanes that has formula C3H6O." []
synonym: "1,3-epoxypropane" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-propylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "oxetane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-trimethylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6O" RELATED FORMULA [ChEBI:]
synonym: "C1COC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38784

[Term]
id: CHEBI:33132
name: arsolane
def: "A member of the arsolanes that has formula C4H9As." []
synonym: "arsolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9As" RELATED FORMULA [ChEBI:]
synonym: "C1CC[AsH]C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9As/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZQRFYAPJLTTSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38783

[Term]
id: CHEBI:37391
name: 1,4,7,10-tetraazacyclododecane
def: "A crown amine that has formula C8H20N4." []
synonym: "cyclen" RELATED [ChemIDplus:]
synonym: "[12]aneN4" RELATED [IUPAC:]
synonym: "1,4,7,10-tetraazacyclododecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20N4" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBPPRVHXOZRESW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37411
is_a: CHEBI:37949

[Term]
id: CHEBI:61028
name: DOTA
def: "An azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group." []
synonym: "2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DOTA acid" RELATED [ChemIDplus:]
synonym: "1,4,7,10-Dota" RELATED [ChemIDplus:]
synonym: ",4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "Tetraxetan" RELATED [ChemIDplus:]
synonym: "1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid" RELATED [ChemIDplus:]
synonym: "2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acid" RELATED [ChemIDplus:]
synonym: "C16H28N4O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDLRUFUQRNWCPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52898
relationship: has_parent_hydride CHEBI:37391

[Term]
id: CHEBI:37401
name: 1,4,8,11-tetraazacyclotetradecane
def: "A crown amine that has formula C10H24N4." []
synonym: "1,4,8,11-tetraazacyclo-tetradecane" RELATED [NIST Chemistry WebBook:]
synonym: "1,4,8,11-tetraazacyclotetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[14]aneN4" RELATED [IUPAC:]
synonym: "cyclam" RELATED [ChemIDplus:]
synonym: "C10H24N4" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDAXKAUIABOHTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37411
is_a: CHEBI:37949

[Term]
id: CHEBI:37402
name: (1,4,8,11-tetraazacyclotetradecane)copper(2+)
def: "A coronate that has formula C10H24CuN4." []
synonym: "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" RELATED [PDBeChem:]
synonym: "(1,4,8,11-tetraazacyclotetradecane)copper(II)" RELATED [IUPAC:]
synonym: "[Cu(cyclam)](2+)" RELATED [IUPAC:]
synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H24CuN4" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFFRGXSRPUXLRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403
is_a: CHEBI:37442

[Term]
id: CHEBI:38076
name: (1,4,8,11-tetraazacyclotetradecane)nickel(2+)
def: "A coronate that has formula C10H24N4Ni." []
synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(cyclam)](2+)" RELATED [IUPAC:]
synonym: "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" RELATED [PDBeChem:]
synonym: "C10H24N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXILFUTWEUDEBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37442
is_a: CHEBI:35438

[Term]
id: CHEBI:61030
name: TETA
def: "An azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group." []
synonym: "1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid" RELATED [ChEBI:]
synonym: "2,2',2'',2'''-(1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32N4O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVHROZDXPAUZFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52898
relationship: has_parent_hydride CHEBI:37401

[Term]
id: CHEBI:37405
name: 1,4,7-triazonane
def: "A crown amine that has formula C6H15N3." []
synonym: "1,4,7-triazonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,7-triazacyclononane" RELATED [ChemIDplus:]
synonym: "[9]aneN3" RELATED [IUPAC:]
synonym: "tacn" RELATED [IUPAC:]
synonym: "C6H15N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITWBWJFEJCHKSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37411
is_a: CHEBI:37949

[Term]
id: CHEBI:32399
name: 12-crown-4
def: "A crown ether that has formula C8H16O4." []
synonym: "1,4,7,10-tetraoxacyclododecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-crown-4 ether" RELATED [NIST Chemistry WebBook:]
synonym: "EOCT" RELATED [ChemIDplus:]
synonym: "ethylene oxide cyclic tetramer" RELATED [NIST Chemistry WebBook:]
synonym: "C8H16O4" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCOCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQQZRZQVBFHBHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:32401
name: 15-crown-5
def: "A crown ether that has formula C10H20O5." []
synonym: "1,4,7,10,13-pentaoxacyclopentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-crown-5 ether" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20O5" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCOCCOCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFTFKUDGYRBSAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:32397
name: 18-crown-6
def: "A crown ether that has formula C12H24O6." []
synonym: "18-crown-6 ether" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene oxide cyclic hexamer" RELATED [NIST Chemistry WebBook:]
synonym: "18-crown-6" EXACT [IUPAC:]
synonym: "1,4,7,10,13,16-hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O6" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCOCCOCCOCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEZNGIUYQVAUSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:32400
name: 9-crown-3
def: "A crown ether that has formula C6H12O3." []
synonym: "1,4,7-trioxonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCIDBLLMZGGECJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:37418
name: 1,4,7-trithionane
def: "A crown thioether that has formula C6H12S3." []
synonym: "[9]aneS3" RELATED [IUPAC:]
synonym: "1,4,7-trithionane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCSCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQNPKQVPJAHPSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37437

[Term]
id: CHEBI:37438
name: 1,4,7,10-tetrathiacyclododecane
def: "A crown thioether that has formula C8H16S4." []
synonym: "1,4,7,10-tetrathiacyclododecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[12]aneS4" RELATED [IUPAC:]
synonym: "C8H16S4" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCSCCSCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MULBAFLKPUVJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37437
is_a: CHEBI:36389

[Term]
id: CHEBI:38026
name: triazinane
synonym: "triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38778
is_a: CHEBI:37949

[Term]
id: CHEBI:38027
name: 1,3,5-triazinane
def: "A triazinane that has formula C3H9N3." []
synonym: "1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-1,3,5-triazine" RELATED [ChemIDplus:]
synonym: "C3H9N3" RELATED FORMULA [ChEBI:]
synonym: "C1NCNCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKLLNYWECKEQIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38026
is_a: CHEBI:38779

[Term]
id: CHEBI:38040
name: 1,2,3-triazinane
def: "A triazinane that has formula C3H9N3." []
synonym: "1,2,3-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNNNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYWRDHBGMCXGFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38026

[Term]
id: CHEBI:38041
name: 1,2,4-triazinane
def: "A triazinane that has formula C3H9N3." []
synonym: "1,2,4-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNNCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKKSBDTNICZRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38026

[Term]
id: CHEBI:38335
name: dithiolane
alt_id: CHEBI:38334
alt_id: CHEBI:38078
synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39192
is_a: CHEBI:38106
is_a: CHEBI:36389

[Term]
id: CHEBI:38226
name: 1,2-dithiolane
def: "A dithiolane that has formula C3H6S2." []
synonym: "1,2-dithiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dithiacyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUZIZEZCKKMZRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38335

[Term]
id: CHEBI:38079
name: 1,3-dithiolane
def: "A dithiolane that has formula C3H6S2." []
synonym: "1,3-dithiacyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMLSAISZLJGWPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38335

[Term]
id: CHEBI:26911
name: oxolane
def: "A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen." []
synonym: "furanidine" RELATED [UM-BBD:]
synonym: "butylene oxide" RELATED [UM-BBD:]
synonym: "THF" RELATED [ChemIDplus:]
synonym: "tetrahydrofuran" RELATED [IUPAC:]
synonym: "oxolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "butane alpha,delta-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "tetramethylene oxide" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-epoxybutane" RELATED [ChemIDplus:]
synonym: "C4H8O" RELATED FORMULA [ChEBI:]
synonym: "C1CCOC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYURNTSHIVDZCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26912
is_a: CHEBI:36389
is_a: CHEBI:37406

[Term]
id: CHEBI:30968
name: azetidine
def: "A member of the azetidines that has formula C3H7N." []
synonym: "trimethylene imine" RELATED [NIST Chemistry WebBook:]
synonym: "azacyclobutane" RELATED [NIST Chemistry WebBook:]
synonym: "azetidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "C3H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HONIICLYMWZJFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38777
is_a: CHEBI:37949

[Term]
id: CHEBI:30969
name: aziridine
alt_id: CHEBI:24004
alt_id: CHEBI:2954
def: "A member of the aziridines that has formula C2H5N." []
synonym: "dimethyleneimine" RELATED [NIST Chemistry WebBook:]
synonym: "azacyclopropane" RELATED [NIST Chemistry WebBook:]
synonym: "ethyleneimine" RELATED [ChemIDplus:]
synonym: "ethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "EI" RELATED [NIST Chemistry WebBook:]
synonym: "aziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aziridine" EXACT [KEGG COMPOUND:]
synonym: "C2H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:22681
is_a: CHEBI:37949
relationship: is_conjugate_base_of CHEBI:50929

[Term]
id: CHEBI:48050
name: acetimidoyl group
relationship: has_parent_hydride CHEBI:30969
is_a: CHEBI:33456

[Term]
id: CHEBI:18049
name: piperidine
alt_id: CHEBI:8238
alt_id: CHEBI:14841
alt_id: CHEBI:45123
alt_id: CHEBI:26146
def: "An azacycloalkane that has formula C5H11N." []
synonym: "pip" RELATED [IUPAC:]
synonym: "piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azacyclohexane" RELATED [KEGG COMPOUND:]
synonym: "Piperidine" EXACT [KEGG COMPOUND:]
synonym: "Hexahydropyridine" RELATED [KEGG COMPOUND:]
synonym: "C5H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:37949
relationship: is_conjugate_base_of CHEBI:589779
is_a: CHEBI:26151

[Term]
id: CHEBI:38330
name: oxazolidine
synonym: "oxazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38329

[Term]
id: CHEBI:50310
name: 1,3-oxazolidine
def: "An oxazolidine that has formula C3H7NO." []
synonym: "oxazolidine" RELATED [ChemIDplus:]
synonym: "1,3-oxazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO" RELATED FORMULA [ChEBI:]
synonym: "C1COCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYNCHZVNFNFDNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38330

[Term]
id: CHEBI:50311
name: 1,2-oxazolidine
def: "An oxazolidine that has formula C3H7NO." []
synonym: "1-oxa-2-azacyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-oxazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isoxazolidine" RELATED [NIST Chemistry WebBook:]
synonym: "isoxazolidine" RELATED [ChemIDplus:]
synonym: "1,2-oxazolidine" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7NO" RELATED FORMULA [ChEBI:]
synonym: "C1CNOC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIISBYKBBMFLEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38330

[Term]
id: CHEBI:38333
name: thiazolidine
def: "A saturated organic heteromonocyclic parent comprising a five-membered ring with a sulfur at position 1 and a nitrogen at either position 2 or 3." []
synonym: "thiazolidines" RELATED [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:35622

[Term]
id: CHEBI:50120
name: 1,3-thiazolidine
def: "A thiazolidine that has formula C3H7NS." []
synonym: "1-thia-3-azacyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "thiazolidine" RELATED [ChemIDplus:]
synonym: "tetrahydrothiazole" RELATED [ChemIDplus:]
synonym: "1,3-thiazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NS" RELATED FORMULA [ChEBI:]
synonym: "C1CSCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38333

[Term]
id: CHEBI:50121
name: 1,2-thiazolidine
def: "A thiazolidine that has formula C3H7NS." []
synonym: "isothiazolidine" RELATED [IUPAC:]
synonym: "1,2-thiazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NS" RELATED FORMULA [ChEBI:]
synonym: "C1CNSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZSRXHJVZUBEGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38333

[Term]
id: CHEBI:38492
name: 1,3,5-thiadiazinane
def: "A thiadiazinane that has formula C3H8N2S." []
synonym: "1,3,5-thiadiazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2S" RELATED FORMULA [ChEBI:]
synonym: "C1NCSCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFTYTWBQWMVJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38781

[Term]
id: CHEBI:38540
name: pentathiepane
is_a: CHEBI:36389
is_a: CHEBI:38782

[Term]
id: CHEBI:6408
name: lenthionine
def: "A pentathiepane that has formula C2H4S5." []
synonym: "Lenthionine" EXACT [KEGG COMPOUND:]
synonym: "lenthionine" EXACT [ChemIDplus:]
synonym: "1,2,3,5,6-pentathiepane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lenthionin" RELATED [NIST Chemistry WebBook:]
synonym: "C2H4S5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1SSCSSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZKOKXZNCDGVRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38540

[Term]
id: CHEBI:38541
name: 1,2,3,4,5-pentathiepane
def: "A pentathiepane that has formula C2H4S5." []
synonym: "1,2,3,4,5-pentathiepane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4S5" RELATED FORMULA [ChEBI:]
synonym: "C1CSSSSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBTUCNGNEMKWGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38540

[Term]
id: CHEBI:38543
name: 1,2,3,4,6-pentathiepane
def: "A pentathiepane that has formula C2H4S5." []
synonym: "1,2,3,4,6-pentathiepane" EXACT [ChEBI:]
synonym: "C2H4S5" RELATED FORMULA [ChEBI:]
synonym: "C1SCSSSS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUWWZQBBXCOVBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38540

[Term]
id: CHEBI:38043
name: 1,3,5-trioxane
def: "A trioxane that has formula C3H6O3." []
synonym: "1,3,5-trioxacyclohexane" RELATED [ChemIDplus:]
synonym: "sym-trioxane" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trioxane" RELATED [ChemIDplus:]
synonym: "formaldehyde, trimer" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-Trioxan" RELATED [ChemIDplus:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "C1OCOCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38044
is_a: CHEBI:36389

[Term]
id: CHEBI:38789
name: 1,3,5,7-tetrazocane
def: "A tetrazocane that has formula C4H12N4." []
synonym: "1,3,5,7-tetrazocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,5,7-tetraazacyclooctane" RELATED [ChEBI:]
synonym: "octahydro-1,3,5,7-tetrazocine" RELATED [ChemIDplus:]
synonym: "C4H12N4" RELATED FORMULA [ChEBI:]
synonym: "C1NCNCNCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNXALBRTUNJVIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38788
is_a: CHEBI:36389
is_a: CHEBI:37949

[Term]
id: CHEBI:38792
name: azocane
def: "A member of the azocanes that has formula C7H15N." []
synonym: "heptamethyleneimine" RELATED [ChemIDplus:]
synonym: "heptamethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "azocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "azacyclooctane" RELATED [NIST Chemistry WebBook:]
synonym: "perhydroazocine" RELATED [ChemIDplus:]
synonym: "octahydroazocine" RELATED [NIST Chemistry WebBook:]
synonym: "C7H15N" RELATED FORMULA [ChEBI:]
synonym: "C1CCCNCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXNDZONIWRINJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:38791
is_a: CHEBI:37949

[Term]
id: CHEBI:39195
name: trithiane
synonym: "Trithian" RELATED [ChEBI:]
synonym: "trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:39194
name: 1,2,3-trithiane
def: "A trithiane that has formula C3H6S3." []
synonym: "1,2,3-trithiacyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-Trithian" RELATED [ChEBI:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVOMRRWJQOJMPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39195

[Term]
id: CHEBI:4947
name: thiocyclam
def: "A nereistoxin analogue insecticide that has formula C5H11NS3." []
synonym: "N,N-dimethyl-1,2,3-trithian-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiocyclam" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethyl-1,2,3-trithian-5-ylamine" RELATED [ChemIDplus:]
synonym: "5-(dimethylamino)-1,2,3-trithiane" RELATED [ChemIDplus:]
synonym: "Evisect" RELATED [KEGG COMPOUND:]
synonym: "C5H11NS3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C1CSSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNVLJEWNNDHELH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39191
relationship: has_parent_hydride CHEBI:39194

[Term]
id: CHEBI:39196
name: 1,3,5-trithiane
def: "A trithiane that has formula C3H6S3." []
synonym: "s-trithiane" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-trithiacyclohexane" RELATED [ChemIDplus:]
synonym: "thioform" RELATED [NIST Chemistry WebBook:]
synonym: "trimethylene trisulfide" RELATED [ChemIDplus:]
synonym: "sym-trithiane" RELATED [NIST Chemistry WebBook:]
synonym: "trithioformaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "sym-Trithian" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-Trithian" RELATED [ChEBI:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1SCSCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39195

[Term]
id: CHEBI:39197
name: 1,2,4-trithiane
def: "A trithiane that has formula C3H6S3." []
synonym: "1,2,4-trithiacyclohexane" RELATED [ChEBI:]
synonym: "1,2,4-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSSCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKNHWDCFHMOKLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39195

[Term]
id: CHEBI:46923
name: dioxane
synonym: "dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:46926

[Term]
id: CHEBI:46924
name: 1,3-dioxane
def: "A dioxane that has formula C4H8O2." []
synonym: "m-dioxane" RELATED [ChemIDplus:]
synonym: "1,3-dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "meta-dioxane" RELATED [ChemIDplus:]
synonym: "trimethylene glycol methylene ether" RELATED [ChemIDplus:]
synonym: "1,3-dioxacyclohexane" RELATED [ChemIDplus:]
synonym: "1,3-propanediol formal" RELATED [NIST Chemistry WebBook:]
synonym: "dihydro-m-dioxin" RELATED [ChemIDplus:]
synonym: "C4H8O2" RELATED FORMULA [ChEBI:]
synonym: "C1COCOC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46923
is_a: CHEBI:59770

[Term]
id: CHEBI:47032
name: 1,4-dioxane
alt_id: CHEBI:46925
alt_id: CHEBI:41951
alt_id: CHEBI:34064
def: "A dioxane that has formula C4H8O2." []
synonym: "tetrahydro-1,4-dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "di(ethylene oxide)" RELATED [ChemIDplus:]
synonym: "dioxane-1,4" RELATED [ChemIDplus:]
synonym: "tetrahydro-p-dioxin" RELATED [ChemIDplus:]
synonym: "1,4-Dioxan" RELATED [NIST Chemistry WebBook:]
synonym: "tetrahydro-para-dioxin" RELATED [ChemIDplus:]
synonym: "1,4-dioxacyclohexane" RELATED [ChemIDplus:]
synonym: "1,4-dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dioxan-1,4" RELATED [ChemIDplus:]
synonym: "glycol ethylene ether" RELATED [ChemIDplus:]
synonym: "1,4-DIETHYLENE DIOXIDE" RELATED [PDBeChem:]
synonym: "1,4-Dioxane" EXACT [KEGG COMPOUND:]
synonym: "p-Dioxane" RELATED [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1COCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46923

[Term]
id: CHEBI:48426
name: 1,2-dioxane
def: "A dioxane that has formula C4H8O2." []
synonym: "1,2-dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydro-o-dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "o-dioxane" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8O2" RELATED FORMULA [ChEBI:]
synonym: "C1CCOOC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIXUJRCCNNHWFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46923

[Term]
id: CHEBI:46941
name: oxane
def: "A member of the oxanes that has formula C5H10O." []
synonym: "Tetrahydropyran" RELATED [ChemIDplus:]
synonym: "Tetrahydro-2H-pyran" RELATED [NIST Chemistry WebBook:]
synonym: "Pentamethylene oxide" RELATED [ChemIDplus:]
synonym: "oxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-tetrahydropyran" RELATED [ChEBI:]
synonym: "Oxacyclohexane" RELATED [ChemIDplus:]
synonym: "THP" RELATED [ChemIDplus:]
synonym: "C5H10O" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:46942

[Term]
id: CHEBI:47843
name: dithiane
synonym: "Dithian" RELATED [ChEBI:]
synonym: "dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithiacyclohexane" RELATED [ChEBI:]
synonym: "C4H8S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36389
is_a: CHEBI:51652

[Term]
id: CHEBI:540
name: 1,4-dithiane
def: "A dithiane that has formula C4H8S2." []
synonym: "para-dithiane" RELATED [NIST Chemistry WebBook:]
synonym: "1,4-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydro-1,4-dithiin" RELATED [ChemIDplus:]
synonym: "diethylene disulfide" RELATED [ChemIDplus:]
synonym: "1,4-dithiacyclohexane" RELATED [ChemIDplus:]
synonym: "p-dithiane" RELATED [ChemIDplus:]
synonym: "1,4-Dithian" RELATED [ChEBI:]
synonym: "1,4-Dithiane" EXACT [KEGG COMPOUND:]
synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CSCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47843

[Term]
id: CHEBI:47844
name: 1,2-dithiane
def: "A dithiane that has formula C4H8S2." []
synonym: "1,2-Dithian" RELATED [ChEBI:]
synonym: "tetramethylene disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dithiacyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-dithiane" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8S2" RELATED FORMULA [ChEBI:]
synonym: "C1CCSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXWGKAYMVASWDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47843

[Term]
id: CHEBI:28059
name: cis-1,2-dithiane-4,5-diol
alt_id: CHEBI:4663
alt_id: CHEBI:1750
alt_id: CHEBI:20267
alt_id: CHEBI:11922
def: "The cyclic form of dithioerythritol." []
synonym: "Oxidized dithioerythritol" RELATED [KEGG COMPOUND:]
synonym: "4,5-cis-Dihydroxy-1,2-dithiacyclohexane" RELATED [KEGG COMPOUND:]
synonym: "(4R,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-ZXZARUISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: has_parent_hydride CHEBI:47844
is_a: CHEBI:51652

[Term]
id: CHEBI:47845
name: 1,3-dithiane
def: "A dithiane that has formula C4H8S2." []
synonym: "1,3-dithiacyclohexane" RELATED [ChemIDplus:]
synonym: "dithiane-1,3" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Dithian" RELATED [ChEBI:]
synonym: "1,3-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-dithiane" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSCSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQADWIOXOXRPLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47843

[Term]
id: CHEBI:48458
name: tetrahydrothiophene
def: "A saturated organic heteromonocyclic parent that has formula C4H8S." []
synonym: "thiophane" RELATED [ChemIDplus:]
synonym: "thiacyclopentane" RELATED [ChemIDplus:]
synonym: "thiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiolan" RELATED [NIST Chemistry WebBook:]
synonym: "tetramethylene sulfide" RELATED [ChemIDplus:]
synonym: "C4H8S" RELATED FORMULA [ChEBI:]
synonym: "C1CCSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAOIDOHSFRTOEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:49106
name: oxepane
synonym: "C1CCCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHHKSVZZTYJVEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:33133
name: phospholane
def: "A saturated organic heteromonocyclic parent that has formula C4H9P." []
synonym: "phospholane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9P" RELATED FORMULA [ChEBI:]
synonym: "C1CCPC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWLJTAJEHRYMCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:30977
name: thiirane
def: "A saturated organic heteromonocyclic parent that has formula C2H4S." []
synonym: "ethylene sulphide" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydrothiirene" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "thiirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiacyclopropane" RELATED [NIST Chemistry WebBook:]
synonym: "C2H4S" RELATED FORMULA [Beilstein:]
synonym: "C1CS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4S/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36389

[Term]
id: CHEBI:32616
name: azepane
def: "A member of the azepanes that has formula C6H13N." []
synonym: "hexahydro-1H-azepine" RELATED [NIST Chemistry WebBook:]
synonym: "hexamethyleneimine" RELATED [NIST Chemistry WebBook:]
synonym: "azepane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydroazepine" RELATED [ChemIDplus:]
synonym: "hexamethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H13N" RELATED FORMULA [ChEBI:]
synonym: "C1CCCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46986
is_a: CHEBI:37949
is_a: CHEBI:36389

[Term]
id: CHEBI:38419
name: saturated organic heterobicyclic parent
synonym: "saturated organic heterobicyclic parents" RELATED [ChEBI:]
is_a: CHEBI:36388
is_a: CHEBI:27171

[Term]
id: CHEBI:38420
name: quinuclidine
def: "A saturated organic heterobicyclic parent that has formula C7H13N." []
synonym: "Chinuclidin" RELATED [ChEBI:]
synonym: "1,4-ethylenepiperidine" RELATED [NIST Chemistry WebBook:]
synonym: "4-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:]
synonym: "1-azabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinuclidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-ethanopiperidine" RELATED [ChemIDplus:]
synonym: "C7H13N" RELATED FORMULA [ChEBI:]
synonym: "C1CN2CCC1CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBYHFKPVCBCYGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38419
is_a: CHEBI:26518

[Term]
id: CHEBI:35573
name: organic mancude parent
synonym: "organic mancude-ring parents" RELATED [ChEBI:]
synonym: "organic mancude parents" RELATED [ChEBI:]
is_a: CHEBI:35568
is_a: CHEBI:33245

[Term]
id: CHEBI:50553
name: mancude carbobicyclic parent
synonym: "carbobicyclic mancude-ring parents" RELATED [ChEBI:]
synonym: "mancude carbobicyclic parents" RELATED [ChEBI:]
is_a: CHEBI:35573
is_a: CHEBI:36785

[Term]
id: CHEBI:33084
name: octalene
def: "A mancude carbobicyclic parent that has formula C14H12." []
synonym: "octalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "c1cccc2ccccccc2cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVPVGJFDFSJUIG-VFLSUHNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50553
is_a: CHEBI:35428

[Term]
id: CHEBI:33077
name: heptalene
def: "A mancude carbobicyclic parent that has formula C12H10." []
synonym: "heptalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=C2C=CC=CC=C2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDTGNKBZWQHIEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428
is_a: CHEBI:50553

[Term]
id: CHEBI:33074
name: pentalene
def: "A mancude carbobicyclic parent that has formula C8H6." []
synonym: "pentalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428
is_a: CHEBI:50553

[Term]
id: CHEBI:37176
name: mononuclear parent hydride
synonym: "mononuclear hydrides" RELATED [IUPAC:]
synonym: "mononuclear hydride" RELATED [ChEBI:]
synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33692

[Term]
id: CHEBI:30429
name: indigane
def: "An indium molecular entity that has formula H3In." []
synonym: "indium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoindium" EXACT IUPAC_NAME [IUPAC:]
synonym: "InH3" RELATED [IUPAC:]
synonym: "[InH3]" RELATED [IUPAC:]
synonym: "indigane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3In" RELATED FORMULA [ChEBI:]
synonym: "[H][In]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/In.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQHBGCUHODCNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37112
is_a: CHEBI:37176

[Term]
id: CHEBI:30431
name: indiganyl group
synonym: "-InH2" RELATED [IUPAC:]
synonym: "H2In-" RELATED [IUPAC:]
synonym: "indiganyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2In" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30427
name: gallane
def: "A gallium molecular entity that has formula GaH3." []
synonym: "GaH3" RELATED [NIST Chemistry WebBook:]
synonym: "gallium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gallane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[GaH3]" RELATED [IUPAC:]
synonym: "trihydridogallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "GaH3" RELATED [IUPAC:]
synonym: "GaH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ga]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ga.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHMDYZQXPPOZDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37111
is_a: CHEBI:37176

[Term]
id: CHEBI:37119
name: gallanyl group
synonym: "-GaH2" RELATED [IUPAC:]
synonym: "H2Ga-" RELATED [IUPAC:]
synonym: "gallanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "GaH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:30437
name: thallane
def: "A thallium molecular entity that has formula H3Tl." []
synonym: "TlH3" RELATED [IUPAC:]
synonym: "[TlH3]" RELATED [IUPAC:]
synonym: "thallane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridothallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Tl" RELATED FORMULA [ChEBI:]
synonym: "[H][Tl]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl.3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWUWMQRSDSSETA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37110
is_a: CHEBI:37176

[Term]
id: CHEBI:30442
name: thallanyl group
synonym: "H2Tl-" RELATED [IUPAC:]
synonym: "thallanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-TlH2" RELATED [IUPAC:]
synonym: "H2Tl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:37181
name: trihydridoiodine
def: "A mononuclear parent hydride that has formula H3I." []
synonym: "trihydridoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(3)-iodane" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodinane" RELATED [ChEBI:]
synonym: "H3I" RELATED FORMULA [ChEBI:]
synonym: "[H]I([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H3I/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPMSZXWCZKCHLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37176

[Term]
id: CHEBI:33259
name: elemental molecular entity
def: "A molecular entity all atoms of which have the same atomic number." []
synonym: "homoatomic entity" RELATED [ChEBI:]
synonym: "homoatomic molecular entity" RELATED [ChEBI:]
synonym: "homoatomic molecular entities" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:33238
name: monoatomic entity
def: "A monoatomic entity is a molecular entity consisting of a single atom." []
synonym: "monoatomic entities" RELATED [ChEBI:]
synonym: "atomic entity" RELATED [ChEBI:]
is_a: CHEBI:33259

[Term]
id: CHEBI:33315
name: monoatomic helium
synonym: "elemental helium" RELATED [ChEBI:]
synonym: "He" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:33680

[Term]
id: CHEBI:33681
name: helium(0)
def: "A monoatomic helium that has formula He." []
synonym: "[He]" RELATED [MolBase:]
synonym: "helium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "atomic helium" RELATED [ChemIDplus:]
synonym: "helium" RELATED [IUPAC:]
synonym: "He" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33315

[Term]
id: CHEBI:33419
name: monoatomic carbon
synonym: "atomic carbon" RELATED [ChEBI:]
synonym: "C" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33415
is_a: CHEBI:33238

[Term]
id: CHEBI:29434
name: carbide(4-)
def: "A monoatomic carbon that has formula C." []
synonym: "methanetetraide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C(4-)" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C-4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDUNCNLRRKCJGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33419

[Term]
id: CHEBI:29436
name: carbon(1+)
def: "A monoatomic carbon that has formula C." []
synonym: "carbon(1+)" EXACT [IUPAC:]
synonym: "carbon cation" RELATED [NIST Chemistry WebBook:]
synonym: "C(+)" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKDCRJWYAGBLFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33419

[Term]
id: CHEBI:33433
name: monoatomic halogen
synonym: "monoatomic halogens" RELATED [ChEBI:]
is_a: CHEBI:33238

[Term]
id: CHEBI:33432
name: monoatomic chlorine
synonym: "atomic chlorine" RELATED [ChEBI:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33433
is_a: CHEBI:33431

[Term]
id: CHEBI:29311
name: chlorine(.)
def: "A monoatomic chlorine that has formula Cl." []
synonym: "Cl(.)" RELATED [IUPAC:]
synonym: "chlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine radical" RELATED [NIST Chemistry WebBook:]
synonym: "monochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33432

[Term]
id: CHEBI:33785
name: monoatomic beryllium
synonym: "atomic beryllium" RELATED [ChEBI:]
synonym: "Be" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33784
is_a: CHEBI:33238

[Term]
id: CHEBI:39133
name: beryllium ion
synonym: "beryllium ions" RELATED [ChEBI:]
synonym: "Be" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33785

[Term]
id: CHEBI:49987
name: monoatomic krypton
synonym: "Kr" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49986
is_a: CHEBI:33238

[Term]
id: CHEBI:49695
name: krypton(0)
def: "A monoatomic krypton that has formula Kr." []
synonym: "krypton(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "KRYPTON" RELATED [PDBeChem:]
synonym: "[Kr]" RELATED [MolBase:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Kr" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49987

[Term]
id: CHEBI:49985
name: monoatomic xenon
synonym: "Xe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49984
is_a: CHEBI:33238

[Term]
id: CHEBI:49956
name: xenon(0)
def: "A monoatomic xenon that has formula Xe." []
synonym: "xenon(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Xe]" RELATED [MolBase:]
synonym: "xenon atom" RELATED [NIST Chemistry WebBook:]
synonym: "XENON" RELATED [PDBeChem:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Xe" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49985

[Term]
id: CHEBI:52453
name: xenon-129 atom
def: "The stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2." []
synonym: "xenon-129" RELATED [ChEBI:]
synonym: "(129)Xe" RELATED [IUPAC:]
synonym: "(129)54Xe" RELATED [IUPAC:]
synonym: "xenon-129" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[129Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Xe/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49956
is_a: CHEBI:49957

[Term]
id: CHEBI:49990
name: monoatomic argon
synonym: "Ar" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:49991

[Term]
id: CHEBI:49474
name: argon(0)
def: "A monoatomic argon that has formula Ar." []
synonym: "ARGON" RELATED [PDBeChem:]
synonym: "argon(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "argon" RELATED [PDBeChem:]
synonym: "argon atom" RELATED [NIST Chemistry WebBook:]
synonym: "[Ar]" RELATED [MolBase:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ar" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49990

[Term]
id: CHEBI:49994
name: monoatomic neon
synonym: "Ne" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:49995

[Term]
id: CHEBI:49993
name: neon(0)
def: "A monoatomic neon that has formula Ne." []
synonym: "neon(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ne]" RELATED [MolBase:]
synonym: "Ne" RELATED FORMULA [ChEBI:]
synonym: "[Ne]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ne" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49994

[Term]
id: CHEBI:49999
name: monoatomic radon
is_a: CHEBI:33238

[Term]
id: CHEBI:49997
name: radon(0)
synonym: "[Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49999

[Term]
id: CHEBI:25362
name: elemental molecule
def: "A molecule all atoms of which have the same atomic number." []
synonym: "homoatomic molecules" RELATED [ChEBI:]
synonym: "homoatomic molecule" RELATED [ChEBI:]
is_a: CHEBI:25367
is_a: CHEBI:33259

[Term]
id: CHEBI:33434
name: elemental halogen
synonym: "elemental halogen" EXACT [ChEBI:]
synonym: "elemental halogens" RELATED [ChEBI:]
is_a: CHEBI:33259

[Term]
id: CHEBI:33431
name: elemental chlorine
is_a: CHEBI:33434
is_a: CHEBI:23117

[Term]
id: CHEBI:33435
name: diatomic chlorine
synonym: "Cl2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33431

[Term]
id: CHEBI:29310
name: dichlorine
def: "A diatomic chlorine that has formula Cl2." []
synonym: "dichlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2" RELATED [IUPAC:]
synonym: "chlorine" RELATED [ChemIDplus:]
synonym: "molecular chlorine" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZBUYRJDOAKODT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33435

[Term]
id: CHEBI:36892
name: elemental fluorine
is_a: CHEBI:33434

[Term]
id: CHEBI:36895
name: monoatomic fluorine
synonym: "atomic fluorine" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36892

[Term]
id: CHEBI:30239
name: fluorine(.)
def: "A monoatomic fluorine that has formula F." []
synonym: "fluorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F(.)" RELATED [IUPAC:]
synonym: "fluorine atom" RELATED [NIST Chemistry WebBook:]
synonym: "fluorine radical" RELATED [NIST Chemistry WebBook:]
synonym: "monofluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36895

[Term]
id: CHEBI:36890
name: diatomic fluorine
synonym: "F2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36892

[Term]
id: CHEBI:30236
name: difluorine
def: "A diatomic fluorine that has formula F2." []
synonym: "fluorine" RELATED [NIST Chemistry WebBook:]
synonym: "difluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2" RELATED [IUPAC:]
synonym: "bifluoriden" RELATED [NIST Chemistry WebBook:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "FF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXGOKWXKJXAPGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36890

[Term]
id: CHEBI:36893
name: elemental iodine
is_a: CHEBI:33434

[Term]
id: CHEBI:36897
name: monoatomic iodine
synonym: "atomic iodine" RELATED [ChEBI:]
synonym: "I" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36893

[Term]
id: CHEBI:33115
name: iodine(.)
def: "A monoatomic iodine that has formula I." []
synonym: "monoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine atom" RELATED [NIST Chemistry WebBook:]
synonym: "I(.)" RELATED [IUPAC:]
synonym: "iodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine radical" RELATED [NIST Chemistry WebBook:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36897

[Term]
id: CHEBI:36891
name: diatomic iodine
synonym: "I2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36893

[Term]
id: CHEBI:17606
name: diiodine
alt_id: CHEBI:14461
alt_id: CHEBI:5947
def: "Molecule comprising two covalently bonded iodine atoms." []
synonym: "I2" RELATED [IUPAC:]
synonym: "Jod" RELATED [NIST Chemistry WebBook:]
synonym: "diiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "molecular iodine" RELATED [NIST Chemistry WebBook:]
synonym: "I2" RELATED [KEGG COMPOUND:]
synonym: "Iodine" RELATED [KEGG COMPOUND:]
synonym: "I2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "II" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36891

[Term]
id: CHEBI:36898
name: diiodide(.1-)
def: "A diatomic iodine that has formula I2." []
synonym: "[I2](.-)" RELATED [ChEBI:]
synonym: "I2(.-)" RELATED [IUPAC:]
synonym: "diiodide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "I2" RELATED FORMULA [ChEBI:]
synonym: "I[I-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFBYUGJUYILLQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36891

[Term]
id: CHEBI:36894
name: elemental bromine
is_a: CHEBI:33434

[Term]
id: CHEBI:36896
name: monoatomic bromine
synonym: "atomic bromine" RELATED [ChEBI:]
synonym: "Br" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36894

[Term]
id: CHEBI:33117
name: bromine(.)
def: "A monoatomic bromine that has formula Br." []
synonym: "monobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine" RELATED [NIST Chemistry WebBook:]
synonym: "Br(.)" RELATED [IUPAC:]
synonym: "bromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine atom" RELATED [NIST Chemistry WebBook:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[Br]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36896

[Term]
id: CHEBI:36900
name: bromine(1+)
def: "A monoatomic bromine that has formula Br." []
synonym: "bromine(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine cation" RELATED [NIST Chemistry WebBook:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[Br+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOUPRKFYMHZDHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36896

[Term]
id: CHEBI:36889
name: diatomic bromine
synonym: "Br2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36894

[Term]
id: CHEBI:29224
name: dibromine
def: "A diatomic bromine that has formula Br2." []
synonym: "dibromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Brom" RELATED [NIST Chemistry WebBook:]
synonym: "bromine" RELATED [NIST Chemistry WebBook:]
synonym: "Br2" RELATED [IUPAC:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "BrBr" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDTBXPJZTBHREO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36889

[Term]
id: CHEBI:46730
name: native element mineral
synonym: "native element minerals" RELATED [ChEBI:]
synonym: "native elements" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:33259

[Term]
id: CHEBI:33418
name: graphite
def: "An allotropic form of the element carbon consisting of layers of hexagonally arranged carbon atoms in a planar condensed ring system (graphene layers). The layers are stacked parallel to each other in a three-dimensional crystalline long-range order. There are two allotropic forms with different stacking arrangements, hexagonal and rhombohedral. The chemical bonds within the layers are covalent with sp(2) hybridization and with a C--C distance of 141.7 pm. The weak bonds between the layers are metallic with a strength comparable to van der Waals bonding only." []
synonym: "mineral carbon" RELATED [NIST Chemistry WebBook:]
synonym: "Cn" RELATED [IUPAC:]
synonym: "grafito" RELATED [IUPAC:]
synonym: "plumbago" RELATED [ChemIDplus:]
synonym: "black lead" RELATED [ChemIDplus:]
synonym: "graphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Graphit" RELATED [ChEBI:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45" RELATED SMILES [ChEBI:]
is_a: CHEBI:33415
is_a: CHEBI:46730

[Term]
id: CHEBI:36977
name: hexagonal graphite
def: "The thermodynamically stable form of graphite with an ABAB stacking sequence of the graphene layers. Hexagonal graphite is thermodynamically stable below approximately 2600 K and 6 GPa." []
synonym: "carbon(hP4)" EXACT IUPAC_NAME [IUPAC:]
synonym: "graphite" RELATED [ChEBI:]
synonym: "hexagonal graphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33418

[Term]
id: CHEBI:36978
name: rhombohedral graphite
def: "A thermodynamically unstable allotropic form of graphite with an ABCABC stacking sequence of the layers." []
synonym: "rhombohedral graphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon(hR6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33418

[Term]
id: CHEBI:33417
name: diamond
def: "An allotropic form of the element carbon with cubic structure which is thermodynamically stable at pressures above 6 GPa at room temperature and metastable at atmospheric pressure. At low pressures diamond converts rapidly to graphite at temperatures above 1900 K in an inert atmosphere. The chemical bonding between the carbon atoms is covalent with sp(3) hybridization." []
synonym: "carbon(cF8)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cn" RELATED [IUPAC:]
synonym: "Diamant" RELATED [ChEBI:]
synonym: "adamas" RELATED [ChEBI:]
synonym: "diamante" RELATED [ChEBI:]
synonym: "diamant" RELATED [ChEBI:]
synonym: "diamond" EXACT [NIST Chemistry WebBook:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "*[C@]12C[C@H]3C[C@@]45C[C@]67C[C@H]8C[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13C[C@@H]%14C[C@]%12%12C[C@@]%10(C8)[C@H]6[C@@]68[C@@H]%12[C@]%10(C%14)C[C@@](C3)([C@H]1[C@@H]([C@H]%13%10)[C@@]%116[C@@H]([C@H]79)[C@H]24)[C@@H]58" RELATED SMILES [ChEBI:]
is_a: CHEBI:33415
is_a: CHEBI:46730

[Term]
id: CHEBI:33415
name: elemental carbon
synonym: "carbon" RELATED [ChemIDplus:]
is_a: CHEBI:50860
is_a: CHEBI:33259

[Term]
id: CHEBI:33416
name: fullerene
def: "A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms." []
synonym: "fullerene" EXACT [IUPAC:]
synonym: "fullerenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "fullerenos" RELATED [IUPAC:]
synonym: "Fulleren" RELATED [ChEBI:]
synonym: "fulereno" RELATED [ChEBI:]
synonym: "fullereno" RELATED [IUPAC:]
synonym: "fulerenos" RELATED [ChEBI:]
is_a: CHEBI:33415
is_a: CHEBI:33640

[Term]
id: CHEBI:33128
name: C60 fullerene
def: "A fullerene that has formula C60." []
synonym: "buckminsterfulereno" RELATED [ChEBI:]
synonym: "Buckminsterfulleren" RELATED [ChEBI:]
synonym: "[5,6]fullerene-C60-Ih" RELATED [ChemIDplus:]
synonym: "fullerene C60" RELATED [ChemIDplus:]
synonym: "soccerballene" RELATED [ChEBI:]
synonym: "[60]fullerene" RELATED [IUPAC:]
synonym: "(C60-Ih)[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Buckyball" RELATED [ChEBI:]
synonym: "buckminsterfullerene" RELATED [NIST Chemistry WebBook:]
synonym: "footballene" RELATED [ChemIDplus:]
synonym: "fullerene 60" RELATED [ChemIDplus:]
synonym: "[60-Ih]fullerene" RELATED [IUPAC:]
synonym: "C60" RELATED FORMULA [ChEBI:]
synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMWRBQBLMFGWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33416

[Term]
id: CHEBI:33195
name: C70 fullerene
def: "A fullerene that has formula C70." []
synonym: "rugbyballene" RELATED [ChEBI:]
synonym: "C70 fullerene" EXACT [ChemIDplus:]
synonym: "fullerene C70" RELATED [ChemIDplus:]
synonym: "(C70-D5h(6))[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:]
synonym: "[70-D5h]fullerene" RELATED [IUPAC:]
synonym: "fullerene 70" RELATED [ChemIDplus:]
synonym: "C70" RELATED FORMULA [ChEBI:]
synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATLMFJTZZPOKLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33416

[Term]
id: CHEBI:33420
name: diatomic carbon
synonym: "C2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33415

[Term]
id: CHEBI:30081
name: dicarbide(2-)
def: "The dianion formed by loss of the two protons from acetylene (ethyne)." []
synonym: "ethynediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylide dianion" RELATED [ChEBI:]
synonym: "C2(2-)" RELATED [IUPAC:]
synonym: "dicarbide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylide" RELATED [IUPAC:]
synonym: "[C2](2-)" RELATED [ChEBI:]
synonym: "acetylide ion" RELATED [ChEBI:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWWMOACCGFHMEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33420

[Term]
id: CHEBI:30082
name: dicarbide(1.-)
def: "A diatomic carbon that has formula C2." []
synonym: "[C2](-)" RELATED [ChEBI:]
synonym: "ethynid-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(-)" RELATED [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHWLRFQJZNQFGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33420

[Term]
id: CHEBI:30083
name: dicarbon
def: "A diatomic carbon that has formula C2." []
synonym: "dicarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2" RELATED [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBVWYGNGGJURHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33420

[Term]
id: CHEBI:30084
name: dicarbon(1+)
def: "A diatomic carbon that has formula C2." []
synonym: "[C2](+)" RELATED [ChEBI:]
synonym: "dicarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(+)" RELATED [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C]#[C+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADIRGMFQWJHVBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33420

[Term]
id: CHEBI:36973
name: graphene
def: "A single carbon layer of the graphite structure, describing its nature by analogy to a polycyclic aromatic hydrocarbon of quasi infinite size." []
synonym: "graphene" EXACT [IUPAC:]
synonym: "graphene layer" EXACT IUPAC_NAME [IUPAC:]
synonym: "graphene" EXACT [IUPAC:]
synonym: "grafeno" RELATED [IUPAC:]
synonym: "Graphen" RELATED [ChEBI:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "*c1c(*)c2c(*)c3c(*)c4c(*)c5c(*)c(*)c6c(*)c7c(*)c8c(*)c9c(*)c(*)c(*)c%10c(*)c%11c(*)c%12c(*)c%13c(*)c(*)c%14c(*)c%15c(*)c%16c(*)c(c1*)c2c1c3c2c4c3c5c6c4c7c5c8c(c9%10)c%11c6c%12c7c%13c%14c8c%15c(c%161)c2c1c3c4c(c56)c7c81" RELATED SMILES [ChEBI:]
is_a: CHEBI:33415

[Term]
id: CHEBI:50812
name: carbon nanostructure
synonym: "carbon nanostructures" RELATED [ChEBI:]
is_a: CHEBI:33415
is_a: CHEBI:50795

[Term]
id: CHEBI:50811
name: carbon nanohorn
def: "A single-walled carbon nanostructure with an irregular horn-like shape." []
synonym: "CNH" RELATED [ChEBI:]
is_a: CHEBI:50812

[Term]
id: CHEBI:50594
name: carbon nanotube
def: "A molecule consisting of a graphene cylinder or two or more concentric graphene cylinders." []
synonym: "nanotubo de carbono" RELATED [ChEBI:]
synonym: "nanotubes de carbone" RELATED [ChEBI:]
synonym: "nanotubos de carbono" RELATED [ChEBI:]
synonym: "CNT" RELATED [ChEBI:]
synonym: "carbon nanotubes" RELATED [ChEBI:]
synonym: "Kohlenstoffnanoroehre" RELATED [ChEBI:]
synonym: "nanotube de carbone" RELATED [ChEBI:]
synonym: "Kohlenstoffnanoroehren" RELATED [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50812

[Term]
id: CHEBI:50595
name: single-walled carbon nanotube
def: "A carbon nanotube consisting of a single graphene cylinder. Different kinds of single-walled carbon nanotube are distinguished by the indices (n,m) which describe the vector along which the graphene is rolled. The chiral angle is the angle between the vector and the origin and can take any value between 0 and 30degree." []
synonym: "single-walled carbon nanotubes" RELATED [ChEBI:]
synonym: "single-wall CNT" RELATED [ChEBI:]
synonym: "SWNT" RELATED [ChEBI:]
synonym: "single-walled CNT" RELATED [ChEBI:]
is_a: CHEBI:50594

[Term]
id: CHEBI:50798
name: armchair carbon nanotube
def: "A single-walled carbon nanotube with equal n and m indices. Armchair carbon nanotubes have a chiral angle of 30degree and are metallic." []
synonym: "armchair carbon nanotubes" RELATED [ChEBI:]
is_a: CHEBI:50595

[Term]
id: CHEBI:50799
name: zigzag carbon nanotube
def: "A single walled carbon nanotube with (n,m) indices equal to (n,0) or (0,m). Zigzag carbon nanotubes have a chiral angle of 0degree and can be either metallic or semiconducting." []
synonym: "zig-zag carbon nanotube" RELATED [ChEBI:]
is_a: CHEBI:50595

[Term]
id: CHEBI:50800
name: chiral carbon nanotube
def: "A single-walled carbon nanotube with unequal (n,m) indices and a chiral angle of between 0 and 30degree." []
is_a: CHEBI:50595

[Term]
id: CHEBI:50801
name: metallic single-walled carbon nanotube
def: "A single-walled carbon nanotube with (n,m) indices such that n-m is a multiple of 3." []
is_a: CHEBI:50595

[Term]
id: CHEBI:50802
name: semiconducting single-walled carbon nanotube
def: "A single-walled carbon nanotube with (n,m) indices such that n-m is not a multiple of 3." []
is_a: CHEBI:50595

[Term]
id: CHEBI:50596
name: multi-walled carbon nanotube
def: "A molecule consisting of three or more concentric graphene cylinders." []
synonym: "multi-wall CNT" RELATED [ChEBI:]
synonym: "multi-walled carbon nanotubes" RELATED [ChEBI:]
synonym: "multi-walled CNT" RELATED [ChEBI:]
synonym: "MWNT" RELATED [ChEBI:]
is_a: CHEBI:50594

[Term]
id: CHEBI:50806
name: carbon nanotubosome
def: "A hollow shell consisting of covalently cross-linked carbon nanotubes." []
synonym: "carbon nanotubosomes" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:50807
name: carbon nanorod
def: "A nanostructure produced by filling the hollow cavity of a carbon nanotube with different substance." []
synonym: "CNR" RELATED [ChEBI:]
synonym: "CNRs" RELATED [ChEBI:]
synonym: "carbon nanorods" RELATED [ChEBI:]
is_a: CHEBI:50805

[Term]
id: CHEBI:50813
name: carbon nanorope
def: "A carbon nanostructure consisting of carbon nanotubes which have been spun or bundled together." []
synonym: "carbon nanoropes" RELATED [ChEBI:]
synonym: "carbon nanotube rope" RELATED [ChEBI:]
is_a: CHEBI:50812

[Term]
id: CHEBI:50797
name: double-walled carbon nanotube
def: "A carbon nanotube consisting of two concentric graphene cylinders." []
synonym: "double-walled carbon nanotubes" RELATED [ChEBI:]
synonym: "DWNT" RELATED [ChEBI:]
is_a: CHEBI:50594

[Term]
id: CHEBI:50814
name: carbon nanofibre
def: "A carbon nanostructure consisting of layers of stacked graphite cones or plates." []
synonym: "carbon nanofibers" RELATED [ChEBI:]
synonym: "carbon nanofibres" RELATED [ChEBI:]
synonym: "carbon nanofiber" RELATED [ChEBI:]
is_a: CHEBI:50812

[Term]
id: CHEBI:33579
name: main group molecular entity
def: "A molecular entity containing one or more atoms from any of groups 1, 2, 13, 14, 15, 16, 17, and 18 of the periodic table." []
synonym: "main group molecular entities" RELATED [ChEBI:]
synonym: "main group compounds" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:33583
name: noble gas molecular entity
def: "A main group molecular entity containing one or more atoms of any noble gas." []
synonym: "noble gas molecular entity" EXACT [ChEBI:]
synonym: "noble gas molecular entities" RELATED [ChEBI:]
synonym: "noble gas compounds" RELATED [ChEBI:]
is_a: CHEBI:33579

[Term]
id: CHEBI:33679
name: helium molecular entity
synonym: "helium molecular entity" EXACT [ChEBI:]
synonym: "helium compounds" RELATED [ChEBI:]
synonym: "helium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33674
is_a: CHEBI:33583

[Term]
id: CHEBI:33680
name: elemental helium
is_a: CHEBI:33679

[Term]
id: CHEBI:33687
name: diatomic helium
synonym: "He2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33680

[Term]
id: CHEBI:33685
name: dihelium
def: "A diatomic helium that has formula He2." []
synonym: "dihelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "helium dimer" RELATED [NIST Chemistry WebBook:]
synonym: "He2" RELATED [IUPAC:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHVQTHCLRQIINU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33687

[Term]
id: CHEBI:33682
name: dihelium(1+)
def: "A diatomic helium that has formula He2." []
synonym: "dihelium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[He2](+)" RELATED [ChEBI:]
synonym: "dihelium cation" RELATED [ChEBI:]
synonym: "He2(+)" RELATED [IUPAC:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAJTYDXIUNGESO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33687

[Term]
id: CHEBI:33684
name: dihelium(2+)
def: "A diatomic helium that has formula He2." []
synonym: "dihelium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He2(2+)" RELATED [IUPAC:]
synonym: "dihelium dication" RELATED [ChEBI:]
synonym: "[He2](2+)" RELATED [ChEBI:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He+][He+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He2/c1-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=POSAACOWGKHSJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33687

[Term]
id: CHEBI:33686
name: dihelide(1-)
def: "A diatomic helium that has formula He2." []
synonym: "[He2](-)" RELATED [ChEBI:]
synonym: "dihelide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He2(-)" RELATED [ChEBI:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He2/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUONMHFMKUTRCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33687

[Term]
id: CHEBI:36907
name: neon molecular entity
synonym: "neon molecular entities" RELATED [ChEBI:]
synonym: "neon compounds" RELATED [ChEBI:]
synonym: "neon molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33583

[Term]
id: CHEBI:49995
name: elemental neon
is_a: CHEBI:36907

[Term]
id: CHEBI:36908
name: argon molecular entity
synonym: "argon molecular entities" RELATED [ChEBI:]
synonym: "argon  compounds" RELATED [ChEBI:]
synonym: "argon molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33583

[Term]
id: CHEBI:49991
name: elemental argon
is_a: CHEBI:36908

[Term]
id: CHEBI:36909
name: krypton molecular entity
synonym: "krypton compounds" RELATED [ChEBI:]
synonym: "krypton molecular entity" EXACT [ChEBI:]
synonym: "krypton molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33583

[Term]
id: CHEBI:49986
name: elemental krypton
is_a: CHEBI:36909

[Term]
id: CHEBI:36910
name: xenon molecular entity
synonym: "xenon molecular entity" EXACT [ChEBI:]
synonym: "xenon compounds" RELATED [ChEBI:]
synonym: "xenon molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33583

[Term]
id: CHEBI:49984
name: elemental xenon
is_a: CHEBI:36910

[Term]
id: CHEBI:50000
name: tetraxenonogold(2+)
def: "A xenon molecular entity that has formula AuXe4." []
synonym: "tetraxenonidogold(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AuXe4](2+)" RELATED [IUPAC:]
synonym: "AuXe4" RELATED FORMULA [ChEBI:]
synonym: "[Xe][Au++]([Xe])([Xe])[Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4Xe/q+2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIAFJDZYGVZLAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:36910

[Term]
id: CHEBI:50001
name: tetraxenonogold bis(undecafluorodiantimonate)
def: "A xenon molecular entity that has formula AuF22Sb4Xe4." []
synonym: "[AuXe4](Sb2F11)2" RELATED [IUPAC:]
synonym: "tetraxenonidogold(2+) bis[mu-fluorido-bis(pentafluoridoantimonate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuF22Sb4Xe4" RELATED FORMULA [ChEBI:]
synonym: "[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVYVZYPXPBDALA-UHFFFAOYSA-A" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36910

[Term]
id: CHEBI:36911
name: radon molecular entity
synonym: "radon molecular entity" EXACT [ChEBI:]
synonym: "radon compounds" RELATED [ChEBI:]
synonym: "radon molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33583

[Term]
id: CHEBI:33675
name: p-block molecular entity
def: "A p-block molecular entity is a molecular entity containing one or more atoms of a p-block element." []
synonym: "p-block molecular entities" RELATED [ChEBI:]
synonym: "p-block molecular entitiy" RELATED [ChEBI:]
synonym: "p-block compounds" RELATED [ChEBI:]
is_a: CHEBI:33579

[Term]
id: CHEBI:33581
name: boron group molecular entity
synonym: "boron group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33675

[Term]
id: CHEBI:22916
name: boron molecular entity
synonym: "boron compounds" RELATED [ChEBI:]
synonym: "boron molecular entities" RELATED [ChEBI:]
synonym: "boron molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33581

[Term]
id: CHEBI:38278
name: organoboron compound
def: "A compound containing at least one carbon-boron bond." []
synonym: "organoboron compounds" RELATED [ChEBI:]
is_a: CHEBI:22916
is_a: CHEBI:33285

[Term]
id: CHEBI:38279
name: carborane
def: "A class of boron compound of general formula [(CH)a(BH)mHb](c)  where c can be positive, negative or zero. The CH groups occupy polyhedron vertices, and other hydrogen atoms are either bridging or terminal." []
synonym: "carbaboranes" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboranes" RELATED [IUPAC:]
synonym: "carborane" EXACT [ChEBI:]
synonym: "carboranes" RELATED [ChEBI:]
synonym: "Carbaboran" RELATED [ChEBI:]
synonym: "Carboran" RELATED [ChEBI:]
is_a: CHEBI:38278

[Term]
id: CHEBI:38282
name: dicarba-closo-dodecaborane(12)
synonym: "carborane" RELATED [ChemIDplus:]
synonym: "dicarbadodecaborane" RELATED [ChemIDplus:]
synonym: "B10C2H12" RELATED [IUPAC:]
synonym: "Carboran" RELATED [ChemIDplus:]
synonym: "dicarbadodecaborane(12)" RELATED [ChemIDplus:]
synonym: "dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H12B10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38279

[Term]
id: CHEBI:38283
name: 1,2-dicarba-closo-dodecaborane(12)
def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." []
synonym: "1,2-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-carborane" RELATED [NIST Chemistry WebBook:]
synonym: "o-dicarbadodecaborane(12)" RELATED [ChemIDplus:]
synonym: "1,2-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:]
synonym: "o-carborane(12)" RELATED [ChemIDplus:]
synonym: "o-barene" RELATED [ChemIDplus:]
synonym: "C2H12B10" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPDYBWGWYRHTPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38282

[Term]
id: CHEBI:38286
name: 1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12)
def: "An aminopyrimidine that has formula C8H20B10N4." []
synonym: "2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE" RELATED [PDBeChem:]
synonym: "5-{[1,2-dicarba-closo-dodecaboran(12)-1-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20B10N4" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123Cc1c(C)nc(N)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWXMVDFGVQUJHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38283
is_a: CHEBI:38338

[Term]
id: CHEBI:38284
name: 1,7-dicarba-closo-dodecaborane(12)
def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." []
synonym: "neocarborane" RELATED [ChemIDplus:]
synonym: "1,7-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-carborane" RELATED [NIST Chemistry WebBook:]
synonym: "m-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:]
synonym: "1,7-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:]
synonym: "neobarene" RELATED [ChemIDplus:]
synonym: "m-barene" RELATED [ChemIDplus:]
synonym: "1,7-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:]
synonym: "C2H12B10" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([C]8915[H])[C]%10467[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H12B10/c1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHBIWBXUPGPZST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38282

[Term]
id: CHEBI:38285
name: 1,12-dicarba-closo-dodecaborane(12)
def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." []
synonym: "p-carborane" RELATED [ChEBI:]
synonym: "1,12-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:]
synonym: "1,12-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H12B10" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]11%10([H])[B]22%11([H])[B]%12%13%14([H])[B]35([H])([B]6%123([H])[B]12%13([H])[C]78%103[H])[C]49%11%14[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H12B10/c1-3-4(1)6(1)7(1)5(1,3)9(3)2-8(3,4,9)10(2,4,6)12(2,6,7)11(2,5,7)9/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJEZTZCGCCTAFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38282

[Term]
id: CHEBI:38294
name: dicarba-nido-undecaborane(11)
synonym: "dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H11B9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38279

[Term]
id: CHEBI:38293
name: 7,8-dicarba-nido-undecaborane(11)
def: "A dicarba-nido-undecaborane(11) that has formula C2H11B9." []
synonym: "7,8-dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H11B9" RELATED FORMULA [ChEBI:]
synonym: "[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBKGEAOSLKEWSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38294

[Term]
id: CHEBI:38348
name: 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)
synonym: "[H][B]123[B]45([H])[C]67([H])[C]89(Cc%10c(C)nc(N)nc%10N)[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38293
is_a: CHEBI:38338

[Term]
id: CHEBI:38349
name: (7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)
synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38348

[Term]
id: CHEBI:38350
name: (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)
synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38348

[Term]
id: CHEBI:50976
name: tetraorganoborate compound
synonym: "tetraorganoborate compounds" RELATED [ChEBI:]
synonym: "tetraorganoborates" RELATED [ChEBI:]
is_a: CHEBI:38278

[Term]
id: CHEBI:50935
name: tetraorganoborate salt
def: "Compounds with the general structure R4B(-)M(+), where R are organyl groups and M(+) is a metal cation." []
synonym: "boronate salts" RELATED [ChEBI:]
synonym: "boronates" RELATED [ChEBI:]
is_a: CHEBI:50976

[Term]
id: CHEBI:50936
name: alkynylborate salt
def: "A salt R4B(-)M(+) where at least one of the R groups is an alkynyl group." []
synonym: "alkynyl boronate salts" RELATED [ChEBI:]
synonym: "alkynyl boronates" RELATED [ChEBI:]
is_a: CHEBI:50935

[Term]
id: CHEBI:50937
name: potassium tetraethynylborate
def: "An alkynylborate salt that has formula C8H4BK." []
synonym: "potassium tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4BK" RELATED FORMULA [ChEBI:]
synonym: "[K+].C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PESUPMNSZGLKJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50936

[Term]
id: CHEBI:50977
name: tetraorganoborate ion
def: "A compound R4B(-) where R are organyl groups." []
is_a: CHEBI:50976

[Term]
id: CHEBI:38895
name: cyanotriphenylborate(1-)
def: "A tetraorganoborate ion that has formula C19H15BN." []
synonym: "(cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:]
synonym: "cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15BN" RELATED FORMULA [ChEBI:]
synonym: "N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYJITQQQMJSBOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50977

[Term]
id: CHEBI:50938
name: alkynylborate ion
def: "A compound R4B(-) where at least one of the R groups is an alkynyl group." []
synonym: "alkynyl boronates" RELATED [ChEBI:]
synonym: "alkynyl boronate ion" RELATED [ChEBI:]
is_a: CHEBI:50977

[Term]
id: CHEBI:50939
name: tetraethynylborate
def: "An alkynylborate ion that has formula C8H4B." []
synonym: "tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H4B" RELATED FORMULA [ChEBI:]
synonym: "C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H4B/c1-5-9(6-2,7-3)8-4/h1-4H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHDUQIUZQMNJAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50938

[Term]
id: CHEBI:52190
name: borylporphyrin
def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H)." []
synonym: "boroporphyrin" RELATED [ChEBI:]
synonym: "boroporphyrins" RELATED [ChEBI:]
synonym: "borylated porphyrins" RELATED [ChEBI:]
synonym: "borylporphyrins" RELATED [ChEBI:]
synonym: "borylated porphyrin" RELATED [ChEBI:]
is_a: CHEBI:26214
is_a: CHEBI:38278

[Term]
id: CHEBI:52192
name: diborylporphyrin
def: "A borylporphyrin compound containing two groups of formula BRR' (where R or R' can be H)." []
synonym: "diborylated porphyrin" RELATED [ChEBI:]
synonym: "diborylporphyrins" RELATED [ChEBI:]
synonym: "diborylated porphyrins" RELATED [ChEBI:]
synonym: "diboroporphyrin" RELATED [ChEBI:]
synonym: "diboroporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52190

[Term]
id: CHEBI:52194
name: 5,10-diborylporphyrin
def: "A diborylporphyrin that has formula C20H16B2N4." []
synonym: "5,10-bis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "15,20-diborylporphine" RELATED [ChEBI:]
synonym: "15,20-diborylporphyrin" RELATED [ChEBI:]
synonym: "5,10-diborylporphine" RELATED [ChEBI:]
synonym: "C20H16B2N4" RELATED FORMULA [ChEBI:]
synonym: "Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16B2N4/c21-19-15-5-3-13(24-15)9-11-1-2-12(23-11)10-14-4-6-16(25-14)20(22)18-8-7-17(19)26-18/h1-10,24-25H,21-22H2/b11-9-,12-10-,13-9-,14-10-,19-15+,19-17+,20-16+,20-18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIWMXNJQQSZDII-UPVVYHLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52192

[Term]
id: CHEBI:52196
name: monoborylporphyrin
def: "A borylporphyrin compound containing one group only of formula BRR' (where R or R' can be H)." []
synonym: "monoborylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52190

[Term]
id: CHEBI:52197
name: 5-borylporphyrin
def: "A monoborylporphyrin that has formula C20H15BN4." []
synonym: "5-borylporphine" RELATED [ChEBI:]
synonym: "5-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H15BN4" RELATED FORMULA [ChEBI:]
synonym: "Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15BN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H,21H2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOCYALJMOMMNNJ-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52196
is_a: CHEBI:52198

[Term]
id: CHEBI:52198
name: meso-borylporphyrin
def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to one or more methine groups of the porphyrin ring." []
synonym: "meso-borylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52190
is_a: CHEBI:52188

[Term]
id: CHEBI:52203
name: beta-borylporphyrin
def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to a pyrrole group of the porphyrin ring." []
synonym: "beta-borylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52190
is_a: CHEBI:52187

[Term]
id: CHEBI:52204
name: 2-borylporphyrin
def: "A beta-borylporphyrin that has formula C20H15BN4." []
synonym: "2-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-borylporphine" RELATED [ChEBI:]
synonym: "C20H15BN4" RELATED FORMULA [ChEBI:]
synonym: "Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQBINKFJNGWISU-ZFGIDIDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52203

[Term]
id: CHEBI:52205
name: tetraborylporphyrin
def: "A substituted porphyrin compound containing four groups of formula BRR' (where R or R' can be H)." []
synonym: "tetraborylporphyrins" RELATED [ChEBI:]
synonym: "tetraborylated porphyrin" RELATED [ChEBI:]
is_a: CHEBI:52190

[Term]
id: CHEBI:52207
name: 5,10,15,20-tetraborylporphyrin
def: "A tetraborylporphyrin that has formula C20H18B4N4." []
synonym: "5,10,15,20-tetraborylporphine" RELATED [ChEBI:]
synonym: "5,10,15,20-tetrakis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18B4N4" RELATED FORMULA [ChEBI:]
synonym: "Bc1c2ccc(n2)c(B)c2ccc([nH]2)c(B)c2ccc(n2)c(B)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18B4N4/c21-17-9-1-2-10(25-9)18(22)12-5-6-14(27-12)20(24)16-8-7-15(28-16)19(23)13-4-3-11(17)26-13/h1-8,25,28H,21-24H2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUWTXHJKNBHTIS-OTHQCIQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52205

[Term]
id: CHEBI:38900
name: boron halide
is_a: CHEBI:22916

[Term]
id: CHEBI:38901
name: boron fluoride
is_a: CHEBI:38900

[Term]
id: CHEBI:33093
name: boron trifluoride
def: "A boron fluoride that has formula BF3." []
synonym: "trifluoroborane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BF3]" RELATED [IUPAC:]
synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bortrifluorid" RELATED [ChEBI:]
synonym: "BF3" RELATED [IUPAC:]
synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoroboron" RELATED [NIST Chemistry WebBook:]
synonym: "boron fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "BF3" RELATED FORMULA [ChEBI:]
synonym: "FB(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BF3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTEOIRVLGSZEPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38901

[Term]
id: CHEBI:38902
name: tetrafluoroboric acid
def: "A boron fluoride that has formula BHF4." []
synonym: "hydrogen tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HBF4" RELATED [IUPAC:]
synonym: "fluoroboric acid" RELATED [ChemIDplus:]
synonym: "tetrafluoroboric acid" EXACT [ChemIDplus:]
synonym: "hydrogen tetrafluoroborate" RELATED [ChemIDplus:]
synonym: "borofluoric acid" RELATED [ChemIDplus:]
synonym: "hydrogen tetrafluoroborate(1-)" RELATED [ChemIDplus:]
synonym: "fluoboric acid" RELATED [ChemIDplus:]
synonym: "BHF4" RELATED FORMULA [ChEBI:]
synonym: "[H+].F[B-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BF4/c2-1(3,4)5/q-1/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38901
relationship: is_conjugate_acid_of CHEBI:38899

[Term]
id: CHEBI:38981
name: boranylidene
def: "The species :BR containing an electrically neutral univalent boron atom with two formally non-bonding electrons." []
synonym: "borylenes" RELATED [IUPAC:]
synonym: "borenes" RELATED [IUPAC:]
synonym: "boranylidenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "boranylidenes" RELATED [ChEBI:]
synonym: "RB" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22916

[Term]
id: CHEBI:38987
name: methylborylene
def: "A boranylidene that has formula CH3B." []
synonym: "methylboranylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3B" RELATED FORMULA [ChEBI:]
synonym: "[B]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3B/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQOVEIULSMWWNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38981

[Term]
id: CHEBI:38991
name: 1-naphthylborylene
def: "A boranylidene that has formula C10H7B." []
synonym: "1-naphthylboranylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H7B" RELATED FORMULA [ChEBI:]
synonym: "[B]c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCPHBTFDXKUVCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38981

[Term]
id: CHEBI:38992
name: 9-anthrylborylene
def: "A boranylidene that has formula C14H9B." []
synonym: "anthracen-9-ylboranylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9B" RELATED FORMULA [ChEBI:]
synonym: "[B]c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOABNTQAIWPPNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38981

[Term]
id: CHEBI:33620
name: aluminium molecular entity
synonym: "aluminium compounds" RELATED [ChEBI:]
synonym: "aluminium molecular entities" RELATED [ChEBI:]
synonym: "aluminium molecular entity" EXACT [ChEBI:]
synonym: "aluminum compounds" RELATED [ChEBI:]
is_a: CHEBI:33581

[Term]
id: CHEBI:33626
name: aluminium hydroxides
synonym: "aluminum hydroxides" RELATED [ChEBI:]
synonym: "hydroxides of aluminum" RELATED [ChEBI:]
synonym: "hydroxides of aluminium" RELATED [ChEBI:]
is_a: CHEBI:33620

[Term]
id: CHEBI:33130
name: aluminium hydroxide
alt_id: CHEBI:31195
alt_id: CHEBI:30193
def: "A member of the aluminium hydroxides that has formula H3AlO3." []
synonym: "Aluminum hydroxide" RELATED [KEGG COMPOUND:]
synonym: "trihydroxidoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(III) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminiumhydroxid" RELATED [ChEBI:]
synonym: "Al(OH)3" RELATED [ChEBI:]
synonym: "H3AlO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Al](O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNROFYMDJYEPJX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33626

[Term]
id: CHEBI:30195
name: alpha-aluminium hydroxide
synonym: "bayerite" RELATED [ChEBI:]
synonym: "aluminium hydroxide (bayerite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Al(OH)3" RELATED [ChEBI:]
synonym: "Al(OH)3 (bayerite type)" RELATED [IUPAC:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33130

[Term]
id: CHEBI:30194
name: gamma-aluminium hydroxide
synonym: "hydrargillite" RELATED [ChEBI:]
synonym: "gamma-Al(OH)3" RELATED [ChEBI:]
synonym: "Gibbsite (Al(OH)3)" RELATED [ChemIDplus:]
synonym: "Al(OH)3 (gibbsite type)" RELATED [IUPAC:]
synonym: "aluminium hydroxide (gibbsite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibbsite" RELATED [ChEBI:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33130

[Term]
id: CHEBI:31197
name: dihydroxy(stearato)aluminium
def: "An aluminium coordination entity that has formula C18H37AlO4." []
synonym: "dibasic aluminum stearate" RELATED [ChemIDplus:]
synonym: "dihydroxy(stearato)aluminum" RELATED [ChemIDplus:]
synonym: "dihydroxyaluminum stearate" RELATED [ChemIDplus:]
synonym: "dihydroxido(octadecanoato)aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37AlO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGMCXQCYOVCMTB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:35510
name: aluminium salt
synonym: "aluminium salt" EXACT [ChEBI:]
synonym: "aluminium salts" RELATED [ChEBI:]
is_a: CHEBI:33620

[Term]
id: CHEBI:38495
name: aluminium phosphide
def: "An aluminium salt that has formula AlP." []
synonym: "aluminum monophosphide" RELATED [NIST Chemistry WebBook:]
synonym: "aluminum phosphide" RELATED [ChemIDplus:]
synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlP" RELATED FORMULA [ChEBI:]
synonym: "[Al+3].[P-3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.P/q+3;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGCGUUGEUBFBPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35510

[Term]
id: CHEBI:33736
name: polyaluminium cluster
synonym: "polyaluminum clusters" RELATED [ChEBI:]
synonym: "polyaluminium clusters" RELATED [ChEBI:]
synonym: "aluminium clusters" RELATED [ChEBI:]
is_a: CHEBI:33732
is_a: CHEBI:33620

[Term]
id: CHEBI:36069
name: tridecaatomic aluminium
synonym: "tridecaatomic aluminum" RELATED [ChEBI:]
synonym: "Al13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33736

[Term]
id: CHEBI:35997
name: tridecaaluminate(1-)
def: "A tridecaatomic aluminium that has formula Al13." []
synonym: "tridecaaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al13(-)" RELATED [ChEBI:]
synonym: "Al13" RELATED FORMULA [ChEBI:]
synonym: "[Al]123[Al]4567[Al]89%10[Al]44%11%12[Al]55%13[Al]11%14%15[Al]4545[Al]8%118%11[Al]99%16%17[Al]26%102[Al-]3191[Al]%1448%16[Al]7%12%13%155%11%1721" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/13Al/q;;;;;;;;;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLCLPTXJXRIESS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36069

[Term]
id: CHEBI:35999
name: tridecaaluminium
def: "A tridecaatomic aluminium that has formula Al13." []
synonym: "Al13" RELATED [IUPAC:]
synonym: "tridecaaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al13" RELATED FORMULA [ChEBI:]
synonym: "[Al]123[Al]4567[Al]89%10[Al]1414[Al]22%11%12[Al]33%13%14[Al]55%15[Al]6868[Al]3535[Al]9669[Al]%10121[Al]%11%1336[Al]74%12%14%158591" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/13Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTGHQKMSBYWIPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36069

[Term]
id: CHEBI:36668
name: aluminium coordination entity
synonym: "aluminium coordination entities" RELATED [ChEBI:]
synonym: "aluminium coordination compounds" RELATED [ChEBI:]
synonym: "aluminium coordination entity" EXACT [ChEBI:]
synonym: "aluminum coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:33620

[Term]
id: CHEBI:30114
name: aluminium trichloride
def: "An aluminium coordination entity that has formula AlCl3." []
synonym: "Aluminum trichloride" RELATED [NIST Chemistry WebBook:]
synonym: "[AlCl3]" RELATED [IUPAC:]
synonym: "trichloridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloroalumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl3" RELATED [IUPAC:]
synonym: "aluminium trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum chloride anhydrous" RELATED [ChemIDplus:]
synonym: "AlCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSCWAEJMTAWNJL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:49464
name: aluminium trifluoride
alt_id: CHEBI:30112
alt_id: CHEBI:49463
def: "An aluminium coordination entity that has formula AlF3." []
synonym: "aluminium trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoroalumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum fluoride" RELATED [ChemIDplus:]
synonym: "AlF3" RELATED [IUPAC:]
synonym: "[AlF3]" RELATED [IUPAC:]
synonym: "aluminium(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALUMINUM FLUORIDE" RELATED [PDBeChem:]
synonym: "AlF3" RELATED FORMULA [ChEBI:]
synonym: "F[Al](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLZUFWVZNOTSEM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:30132
name: chloridoaluminium(1+)
def: "An aluminium coordination entity that has formula AlCl." []
synonym: "[AlCl](+)" RELATED [ChEBI:]
synonym: "chloridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum chloride cation" RELATED [NIST Chemistry WebBook:]
synonym: "AlCl(+)" RELATED [IUPAC:]
synonym: "AlCl" RELATED FORMULA [ChEBI:]
synonym: "[Al+]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.ClH/h;1H/q+2;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFMUQTZUSZJTAW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:30131
name: chloridoaluminium
def: "An aluminium coordination entity that has formula AlCl." []
synonym: "[AlCl]" RELATED [IUPAC:]
synonym: "chloridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum monochloride" RELATED [NIST Chemistry WebBook:]
synonym: "aluminium monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl" RELATED FORMULA [ChEBI:]
synonym: "[Al]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZMHKHHRLNWLMK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:33129
name: di-mu-bromidobis(dibromidoaluminium)
def: "An aluminium coordination entity that has formula Al2Br6." []
synonym: "dialuminum hexabromide" RELATED [NIST Chemistry WebBook:]
synonym: "di-mu-bromidobis(dibromidoaluminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dialuminium hexabromide" RELATED [ChEBI:]
synonym: "[Br2Al(mu-Br)2AlBr2]" RELATED [IUPAC:]
synonym: "Al2Br6" RELATED FORMULA [ChEBI:]
synonym: "Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZDOYUMROHPIGW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:30113
name: di-mu-chloridobis(dichloridoaluminium)
def: "An aluminium coordination entity that has formula Al2Cl6." []
synonym: "di-mu-chlorotetrachlorodialuminum" RELATED [NIST Chemistry WebBook:]
synonym: "dialuminium hexachloride" RELATED [ChEBI:]
synonym: "[Cl2Al(mu-Cl)2AlCl2]" RELATED [IUPAC:]
synonym: "di-mu-chloridobis(dichloridoaluminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum hexachloride" RELATED [ChemIDplus:]
synonym: "Al2Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al]1(Cl)[Cl][Al](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Al.6ClH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSURHUUFILSIPQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:30196
name: hexaaquaaluminium(3+)
def: "An aluminium coordination entity that has formula H12AlO6." []
synonym: "hexaaquaaluminium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Al(OH2)6](3+)" RELATED [IUPAC:]
synonym: "H12AlO6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Al+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPUVTLQZHBUGSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:31196
name: tris(lactato)aluminium
def: "An aluminium coordination entity that has formula C9H15AlO9." []
synonym: "aluminum tris(alpha-hydroxypropionate)" RELATED [ChemIDplus:]
synonym: "tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium" RELATED [ChemIDplus:]
synonym: "tris(2-hydroxypropanoato)aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(2-hydroxypropanoato)aluminum" RELATED [ChemIDplus:]
synonym: "aluminium trilactate" RELATED [ChemIDplus:]
synonym: "Aluminum lactate" RELATED [KEGG COMPOUND:]
synonym: "tris(lactato)aluminium" EXACT [ChemIDplus:]
synonym: "C9H15AlO9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXYADVIJALMOEQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36668

[Term]
id: CHEBI:37111
name: gallium molecular entity
synonym: "gallium compounds" RELATED [ChEBI:]
synonym: "gallium molecular entities" RELATED [ChEBI:]
synonym: "gallium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33581

[Term]
id: CHEBI:37112
name: indium molecular entity
synonym: "indium molecular entity" EXACT [ChEBI:]
synonym: "indium molecular entities" RELATED [ChEBI:]
synonym: "indium compounds" RELATED [ChEBI:]
is_a: CHEBI:33581

[Term]
id: CHEBI:37114
name: elemental indium
is_a: CHEBI:37112

[Term]
id: CHEBI:37115
name: monoatomic indium
synonym: "atomic indium" RELATED [ChEBI:]
synonym: "In" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37114

[Term]
id: CHEBI:37116
name: diindium
def: "An elemental indium that has formula In2." []
synonym: "indium dimer" RELATED [NIST Chemistry WebBook:]
synonym: "In2" RELATED [IUPAC:]
synonym: "diindium" EXACT IUPAC_NAME [IUPAC:]
synonym: "In2" RELATED FORMULA [ChEBI:]
synonym: "[In]#[In]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2In" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYHNIMDZIYANJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37114

[Term]
id: CHEBI:37110
name: thallium molecular entity
synonym: "thallium molecular entities" RELATED [ChEBI:]
synonym: "thallium compounds" RELATED [ChEBI:]
synonym: "thallium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33581

[Term]
id: CHEBI:37113
name: elemental thallium
is_a: CHEBI:37110

[Term]
id: CHEBI:37109
name: monoatomic thallium
synonym: "atomic thallium" RELATED [ChEBI:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37113

[Term]
id: CHEBI:37118
name: dithallium
synonym: "[Tl]#[Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Tl" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVFCREGJOCVASG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37113

[Term]
id: CHEBI:33582
name: carbon group molecular entity
synonym: "carbon group molecular entity" EXACT [ChEBI:]
synonym: "carbon group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33675

[Term]
id: CHEBI:50860
name: organic molecular entity
alt_id: CHEBI:33244
alt_id: CHEBI:25700
def: "Any molecular entity that contains carbon." []
synonym: "organic molecular entities" RELATED [ChEBI:]
synonym: "organic entity" RELATED [ChEBI:]
synonym: "organic compounds" RELATED [ChEBI:]
is_a: CHEBI:33582

[Term]
id: CHEBI:488395
name: cyclo(1, 12)-Pen-K34-I-D-D-I30-T88-D-Y-I-S84-C-OH
is_a: CHEBI:50860

[Term]
id: CHEBI:61697
name: fatty acid derivative
def: "Any organic molecular entity derived from a fatty acid." []
synonym: "FA derivatives" RELATED [ChEBI:]
synonym: "FA derivative" RELATED [ChEBI:]
synonym: "fatty acid derivatives" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:23899
name: eicosanoid
def: "Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) eicosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA)." []
synonym: "icosanoid" RELATED [LIPID MAPS:]
synonym: "icosanoids" RELATED [ChEBI:]
synonym: "eicosanoids" RELATED [ChEBI:]
is_a: CHEBI:61697
relationship: is_conjugate_acid_of CHEBI:62937

[Term]
id: CHEBI:25029
name: leukotriene
def: "Any eicosenoid from that family of C20 polyunsaturated fatty acids and their derivatives generated by leukocytes from arachidonic acid, each member having four double bonds of which three are conjugated." []
synonym: "leucotrienes" RELATED [ChEBI:]
synonym: "leukotriene" EXACT [ChEBI:]
synonym: "leucotriene" RELATED [ChEBI:]
synonym: "leukotrienes" RELATED [ChEBI:]
synonym: "Leukotriene" EXACT [ChEBI:]
synonym: "Leukotrien" RELATED [ChEBI:]
synonym: "leukotrienes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:23899
relationship: is_conjugate_acid_of CHEBI:62942

[Term]
id: CHEBI:26347
name: prostanoid
def: "The family of natural prostaglandins and prostaglandin-like compounds." []
synonym: "prostanoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "prostanoids" RELATED [ChEBI:]
synonym: "prostanoid" EXACT [ChEBI:]
is_a: CHEBI:23899
relationship: is_conjugate_acid_of CHEBI:62943

[Term]
id: CHEBI:26995
name: thromboxane
def: "A class of oxygenated oxane derivatives, originally derived from prostaglandin precursors in platelets, that stimulate aggregation of platelets and constriction of blood vessels." []
synonym: "thromboxanes" RELATED [ChEBI:]
synonym: "thromboxane" EXACT [ChEBI:]
is_a: CHEBI:26347
relationship: is_conjugate_acid_of CHEBI:62945

[Term]
id: CHEBI:26996
name: thromboxanes B
synonym: "TXB" RELATED [ChEBI:]
synonym: "OC1C[C@H](O)[C@H]([*])[C@@H]([*])O1" RELATED SMILES [ChEBI:]
is_a: CHEBI:26995

[Term]
id: CHEBI:28728
name: thromboxane B2
alt_id: CHEBI:26994
alt_id: CHEBI:9576
def: "A thromboxanes B that has formula C20H34O6." []
synonym: "TXB2" RELATED [ChEBI:]
synonym: "TXB2" RELATED [LIPID MAPS:]
synonym: "(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thromboxane B2" EXACT [KEGG COMPOUND:]
synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26996

[Term]
id: CHEBI:28667
name: 11-dehydro-thromboxane B2
alt_id: CHEBI:710
alt_id: CHEBI:19122
def: "A thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2." []
synonym: "11-dehydro-TXB2" RELATED [ChEBI:]
synonym: "11-dehydro-TXB2" RELATED [LIPID MAPS:]
synonym: "11-Dehydrothromboxane B2" RELATED [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-Dehydro-txb2" RELATED [ChemIDplus:]
synonym: "11-Keto-thromboxane B2" RELATED [ChemIDplus:]
synonym: "11-Dehydro-thromboxane B2" EXACT [KEGG COMPOUND:]
synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJYIVXDPWBUJBQ-UHHGALCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26995

[Term]
id: CHEBI:36088
name: thromboxanes A
synonym: "TXA" RELATED [ChEBI:]
synonym: "[*][C@@H]1[C@@H]([*])O[C@H]2C[C@@H]1O2" RELATED SMILES [ChEBI:]
is_a: CHEBI:26995

[Term]
id: CHEBI:36092
name: clavulone
def: "A class of esterified prostanoids obtained from marine corals." []
synonym: "clavulones" RELATED [ChEBI:]
is_a: CHEBI:26347

[Term]
id: CHEBI:34642
name: clavulone I
def: "A clavulone that has formula C25H34O7." []
synonym: "methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clavulone I" EXACT [KEGG COMPOUND:]
synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-NTJQXXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36092

[Term]
id: CHEBI:34643
name: clavulone II
def: "A clavulone that has formula C25H34O7." []
synonym: "Clavulone II" EXACT [KEGG COMPOUND:]
synonym: "methyl (4R,5E,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-VZCZYXORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36092

[Term]
id: CHEBI:34644
name: clavulone III
def: "A clavulone that has formula C25H34O7." []
synonym: "Clavulone III" EXACT [KEGG COMPOUND:]
synonym: "methyl (4R,5E,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-XJHMFZNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36092

[Term]
id: CHEBI:34645
name: clavulone IV
def: "A clavulone that has formula C25H34O7." []
synonym: "methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clavulone IV" EXACT [KEGG COMPOUND:]
synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-FKVRNRQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36092

[Term]
id: CHEBI:6384
name: latanoprost
def: "A prostanoid that has formula C26H40O5." []
synonym: "isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate" RELATED [IUPAC:]
synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate" RELATED [ChemIDplus:]
synonym: "PhXA 41" RELATED [ChemIDplus:]
synonym: "Xalatan" RELATED [ChemIDplus:]
synonym: "C26H40O5" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGXICVAJURFBLW-CEYXHVGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26347

[Term]
id: CHEBI:36142
name: levuglandin
def: "Seco-prostaglandins related formally to the corresponding prostaglandins by aldol condensation." []
synonym: "levuglandins" RELATED [ChEBI:]
is_a: CHEBI:23899

[Term]
id: CHEBI:34820
name: levuglandin D2
def: "A levuglandin that has formula C20H32O5." []
synonym: "Levuglandin D2" EXACT [KEGG COMPOUND:]
synonym: "LGD2" RELATED [KEGG COMPOUND:]
synonym: "(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-9,10-secoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36142

[Term]
id: CHEBI:34821
name: levuglandin E2
synonym: "LGE2" RELATED [KEGG COMPOUND:]
synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:]
synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-10,11-secoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Levuglandin E2" EXACT [KEGG COMPOUND:]
synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJWAORNTZNRHBP-QNUMDXCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36142

[Term]
id: CHEBI:61703
name: nonclassic eicosanoid
is_a: CHEBI:23899

[Term]
id: CHEBI:24913
name: isoprenoid
def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." []
synonym: "isoprenoid" EXACT [ChEBI:]
synonym: "isoprenoids" RELATED [ChEBI:]
synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:18059
is_a: CHEBI:50860

[Term]
id: CHEBI:53183
name: apo carotenoid
def: "A compound arising from loss of part of the carotene skeleton (excluding retinoids)" []
synonym: "apo carotenoids" RELATED [ChEBI:]
is_a: CHEBI:24913

[Term]
id: CHEBI:18059
name: lipid
alt_id: CHEBI:6486
alt_id: CHEBI:14517
alt_id: CHEBI:25054
def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." []
synonym: "Lipid" EXACT [KEGG COMPOUND:]
synonym: "lipid" EXACT [UniProt:]
synonym: "lipids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:26739
name: sphingolipid
def: "Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone." []
synonym: "sphingolipids" RELATED [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:36963
is_a: CHEBI:35352

[Term]
id: CHEBI:24402
name: glycosphingolipid
alt_id: CHEBI:5498
def: "A glycosphingolipid is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid." []
synonym: "glycosphingolipids" RELATED [ChEBI:]
is_a: CHEBI:33563
is_a: CHEBI:26739

[Term]
id: CHEBI:36526
name: acidic glycosphingolipid
alt_id: CHEBI:2428
alt_id: CHEBI:22208
is_a: CHEBI:24402

[Term]
id: CHEBI:27253
name: uronoglycosphingolipid
is_a: CHEBI:36526

[Term]
id: CHEBI:63083
name: alpha-D-glucuronosylceramide
def: "A uronoglycosphingolipid where the uronosyl head group is alpha-D-glucuronic acid." []
synonym: "alpha-D-GlcA-Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "GSL-1" RELATED [ChEBI:]
synonym: "C26H47NO9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27253

[Term]
id: CHEBI:61816
name: lysoganglioside
def: "Any ganglioside lacking the ceramide N-acyl group." []
synonym: "lyso-gangliosides" RELATED [ChEBI:]
synonym: "lyso gangliosides" RELATED [ChEBI:]
synonym: "lyso ganglioside" RELATED [ChEBI:]
synonym: "lyso-ganglioside" RELATED [ChEBI:]
synonym: "lysogangliosides" RELATED [ChEBI:]
is_a: CHEBI:36526

[Term]
id: CHEBI:28892
name: ganglioside
alt_id: CHEBI:36525
alt_id: CHEBI:5274
alt_id: CHEBI:26669
def: "A molecule composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids linked on the sugar chain." []
synonym: "gangliosides" RELATED [ChEBI:]
synonym: "gangliosides" RELATED [LIPID MAPS:]
synonym: "sialoglycosphingolipids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ganglioside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:17761
is_a: CHEBI:36526

[Term]
id: CHEBI:36541
name: sialotriaosylceramide
is_a: CHEBI:28892

[Term]
id: CHEBI:27703
name: beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-NeuGc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:5248
alt_id: CHEBI:21179
is_a: CHEBI:36541

[Term]
id: CHEBI:28648
name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:5210
alt_id: CHEBI:5247
alt_id: CHEBI:21178
def: "A sialotriaosylceramide consisting of the pentasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide." []
synonym: "GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "disialoganglioside GD2" RELATED [ChEBI:]
synonym: "GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "GD2" RELATED [KEGG COMPOUND:]
synonym: "ganglioside GD2" RELATED [ChEBI:]
synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer" RELATED [KEGG COMPOUND:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H103N4O34R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36541

[Term]
id: CHEBI:16121
name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:7118
alt_id: CHEBI:21578
alt_id: CHEBI:16156
alt_id: CHEBI:12558
alt_id: CHEBI:21512
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:]
synonym: "C50H86N3O26R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57646
is_a: CHEBI:36541

[Term]
id: CHEBI:51013
name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide
alt_id: CHEBI:12556
alt_id: CHEBI:21146
alt_id: CHEBI:7115
def: "A sialotriaosylceramide consisting of the tetrasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." []
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:]
synonym: "ganglioside GM2" RELATED [ChEBI:]
synonym: "monosialoganglioside GM2" RELATED [ChEBI:]
synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "GM2" RELATED [KEGG COMPOUND:]
synonym: "Tay-Sachs ganglioside" RELATED [KEGG COMPOUND:]
synonym: "C50H86N3O26R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58857
is_a: CHEBI:36541

[Term]
id: CHEBI:21509
name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine
synonym: "N-acetyl-D-galactosaminyl-N-acetylneuraminyl-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [ChEBI:]
is_a: CHEBI:51013

[Term]
id: CHEBI:60327
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine
def: "The N-octadecanoyl analogue of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine." []
synonym: "GM2" RELATED [ChEBI:]
synonym: "GM2 lipid" RELATED [ChEBI:]
synonym: "ganglioside GM2" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H121N3O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIVLTTJNORAZON-HDBOBKCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21509

[Term]
id: CHEBI:12555
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H89N3O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36541

[Term]
id: CHEBI:61732
name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
def: "A sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide." []
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "ganglioside GT2" RELATED [ChEBI:]
synonym: "GT2" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H120N5O42R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36541

[Term]
id: CHEBI:36542
name: sialopentaosylceramide
def: "A ganglioside in which the oligosaccharide portion is composed of a pentasaccharide containing one or more sialic acid residues." []
is_a: CHEBI:28892

[Term]
id: CHEBI:28007
name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:5246
alt_id: CHEBI:21177
is_a: CHEBI:36542

[Term]
id: CHEBI:59228
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialopentaosylceramide having beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialopentaosyl component." []
synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "GalNAc-GD1a" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Ganglioside GalNAc-GD1a" RELATED [ChEBI:]
synonym: "IV(4)GalNAcGD1a" RELATED [ChEBI:]
synonym: "N-Acetylgalactosaminyl GD1a" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAc-GD1a ganglioside" RELATED [ChEBI:]
synonym: "C75H126N5O44R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@H](O)[C@H]2O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36542

[Term]
id: CHEBI:61575
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A fucosyl oligoglycosylceramide consisting of ganglioside GM1 having an alpha-L-fucosyl residue attached at the 2-position of the galactose at the reducing end." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucosyl-GM1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "FucGM1" RELATED [ChEBI:]
synonym: "C63H109N3O35" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36542

[Term]
id: CHEBI:61753
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialopentaosylceramide having beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialopentaosyl component." []
synonym: "GalNAc-GM1b" RELATED [KEGG GLYCAN:]
synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-acetylgalactosaminyl GM1b" RELATED [KEGG GLYCAN:]
synonym: "IV(4)GalNAcGM1b" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C64H109N4O36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36542

[Term]
id: CHEBI:62374
name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialopentaosylceramide consisting of a branched nonasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetylglucosamine residue and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "IV3-a-NeuAc,III3-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "IV3NeuAc,III3Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36542

[Term]
id: CHEBI:36543
name: sialotetraosylceramide
is_a: CHEBI:28892

[Term]
id: CHEBI:36528
name: alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
alt_id: CHEBI:22433
alt_id: CHEBI:22432
alt_id: CHEBI:62569
alt_id: CHEBI:12289
alt_id: CHEBI:10309
def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "sialosylneolactotetraosylceramide" RELATED [ChEBI:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "snLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Sialyl-3-paragloboside" RELATED [KEGG GLYCAN:]
synonym: "SPG" RELATED [ChEBI:]
synonym: "IV3-a-Neu5Ac-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "3'-LM1" RELATED [KEGG GLYCAN:]
synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "sialylparagloboside" RELATED [ChEBI:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C56H96N3O31R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543
relationship: is_conjugate_acid_of CHEBI:58665

[Term]
id: CHEBI:18216
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alt_id: CHEBI:21145
alt_id: CHEBI:12946
alt_id: CHEBI:52056
alt_id: CHEBI:4149
def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." []
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:]
synonym: "monosialo GM1" RELATED [ChEBI:]
synonym: "Gal(beta1-3)GalNAc(beta1-4)[Neu5Ac(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "monosialoganglioside-GM1" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "ganglioside GM1" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-beta-D-N-acetyl-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [UniProt:]
synonym: "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "GM1" RELATED [KEGG COMPOUND:]
synonym: "GM1a" RELATED [KEGG COMPOUND:]
synonym: "C56H96N3O31R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:20970
name: D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine
is_a: CHEBI:18216

[Term]
id: CHEBI:28175
name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:5209
alt_id: CHEBI:21150
def: "A sialotetraosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "disialoganglioside GD1b" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "II(3)Neu5Ac2GgOse4Cer" RELATED [ChemIDplus:]
synonym: "ganglioside GD1b" RELATED [ChEBI:]
synonym: "II(3)(Neuaca2-8NeuAc)Gg4Cer" RELATED [ChemIDplus:]
synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "disialo GD1b" RELATED [ChEBI:]
synonym: "Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:]
synonym: "GD1b" RELATED [KEGG COMPOUND:]
synonym: "C68H116N4O39" RELATED FORMULA [ChEBI:]
synonym: "C67H113N4O39R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:27515
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:5229
alt_id: CHEBI:21170
def: "A sialotetraosylceramide consisting of a branched octasaccharide made up from four sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrasialoganglioside GQ1b" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)4 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "ganglioside GQ1b" RELATED [ChEBI:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:]
synonym: "GQ1" RELATED [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C89H147N6O55R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:27691
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:21171
alt_id: CHEBI:5231
def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "GT1a" RELATED [KEGG GLYCAN:]
synonym: "Ganglioside GT1a" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C78H130N5O47R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:28058
name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:5232
alt_id: CHEBI:21172
def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "Ganglioside GT1b" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "trisialoganglioside GT1b" RELATED [ChEBI:]
synonym: "GT1b" RELATED [KEGG GLYCAN:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C78H130N5O47R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:60913
name: ganglioside GT1b
def: "A sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues." []
synonym: "(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "GT1b ganglioside (C36)" RELATED [ChEBI:]
synonym: "C95H165N5O47" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEZNRPFLOGYEIO-QSEDPUOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28058

[Term]
id: CHEBI:18163
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:12472
alt_id: CHEBI:21624
alt_id: CHEBI:7217
def: "A sialotetraosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "ganglioside GD1a" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "alpha-NeupNAc-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-NeupNAc-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "GD1a" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C67H113N4O39R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543
relationship: is_conjugate_acid_of CHEBI:58397

[Term]
id: CHEBI:27817
name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:21912
alt_id: CHEBI:7530
is_a: CHEBI:36543

[Term]
id: CHEBI:28278
name: alpha-Neu5Ac-(2->6)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:7532
alt_id: CHEBI:21914
is_a: CHEBI:36543

[Term]
id: CHEBI:28606
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:7533
alt_id: CHEBI:21915
is_a: CHEBI:36543

[Term]
id: CHEBI:28338
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:21916
alt_id: CHEBI:7534
is_a: CHEBI:36543

[Term]
id: CHEBI:60323
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." []
synonym: "GM1-NeuGc" RELATED [KEGG GLYCAN:]
synonym: "GM1(NeuGc)" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C56H96N3O32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:60747
name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine
def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." []
synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1-> 4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-beta-Galp-(1->4)-beta-Glcp-(1<->1')-N-stearoylsphingosine" RELATED [ChEBI:]
synonym: "C73H131N3O31" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)58(91)64(50(39-80)101-69)104-70-61(94)59(92)63(51(40-81)102-70)103-68-54(75-43(4)83)65(56(89)48(37-78)99-68)105-71-62(95)67(57(90)49(38-79)100-71)107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70-,71-,73-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AICHOOINPKHZMM-VGONFTRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:61048
name: GM1 ganglioside
def: "A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." []
synonym: "(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "monosialoganglioside GM1" RELATED [ChEBI:]
synonym: "Sialosylganglio-N-tetraosylceramide" RELATED [ChemIDplus:]
synonym: "G(M1) Ganglioside" RELATED [ChemIDplus:]
synonym: "Ganglioside M1" RELATED [ChemIDplus:]
synonym: "Ganglioside G4" RELATED [ChemIDplus:]
synonym: "Ganglioside GI" RELATED [ChemIDplus:]
synonym: "Ganglioside GM1" RELATED [ChemIDplus:]
synonym: "monosialoganglioside GM1" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine" RELATED [JCBN:]
synonym: "GM1" RELATED [ChEBI:]
synonym: "Monosialosyl tetraglycosyl ceramide" RELATED [ChemIDplus:]
synonym: "Ganglioside GGtet1" RELATED [ChemIDplus:]
synonym: "ganglioside GM1" RELATED [ChEBI:]
synonym: "Ganglioside A2" RELATED [ChemIDplus:]
synonym: "Ganglioside GM1a" RELATED [ChemIDplus:]
synonym: "C73H131N3O31" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPJBWNIQKHGLAU-IQZHVAEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:61577
name: beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialotetraosylceramide having beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." []
synonym: "ganglioside GM1alpha" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "III6NeuAc-Gg4Cer" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "GM1alpha" RELATED [ChEBI:]
synonym: "GM1alpha" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "C57H99N3O31" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:61733
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "ganglioside LM1" RELATED [ChEBI:]
synonym: "LM1" RELATED [ChEBI:]
synonym: "C57H99N3O31" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:62370
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialotetraosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component." []
synonym: "GM1b" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:62831
name: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A sialotetraosylceramide consisting of a linear pentasaccharide made up from one glycolylneuraminyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "3'-LM1-NeuGc" RELATED [KEGG GLYCAN:]
synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Neu5Gc(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "sialosylneolactotetraosylceramide (NeuGc)" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H96N3O32R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36543

[Term]
id: CHEBI:36544
name: sialodiosylceramide
def: "A ganglioside in which the number of residues in the oligosaccharide chain is two." []
synonym: "sialodiosylceramides" RELATED [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:22435
name: alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
is_a: CHEBI:36544

[Term]
id: CHEBI:15681
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:12580
alt_id: CHEBI:12288
alt_id: CHEBI:21147
alt_id: CHEBI:10959
alt_id: CHEBI:21623
alt_id: CHEBI:5227
alt_id: CHEBI:15680
def: "A sialodiosylceramide consisting of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." []
synonym: "Hematoside" RELATED [KEGG GLYCAN:]
synonym: "monosialoganglioside GM3" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ganglioside GM3" RELATED [ChEBI:]
synonym: "NeuGc-GM3" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "GM3" RELATED [KEGG COMPOUND:]
synonym: "(N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C42H73N2O21R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36544
relationship: is_conjugate_acid_of CHEBI:60065

[Term]
id: CHEBI:28424
name: alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
alt_id: CHEBI:21918
alt_id: CHEBI:5211
alt_id: CHEBI:27558
alt_id: CHEBI:7536
alt_id: CHEBI:21151
def: "A sialodiosylceramide consisting of the tetrasaccharide alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." []
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ganglioside GD3" RELATED [ChEBI:]
synonym: "disialoganglioside GD3" RELATED [ChEBI:]
synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "NeuGc2-GD3" RELATED [ChEBI:]
synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramides" RELATED [ChEBI:]
synonym: "NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "CD60a" RELATED [KEGG GLYCAN:]
synonym: "NeuAc(alpha2-8)NeuAc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide" RELATED [KEGG COMPOUND:]
synonym: "NeuAc-alpha2->8NeuAc2->3LacCer" RELATED [KEGG COMPOUND:]
synonym: "GD3" RELATED [KEGG COMPOUND:]
synonym: "NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C53H90N3O29R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36544

[Term]
id: CHEBI:28541
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:5233
alt_id: CHEBI:7535
alt_id: CHEBI:21917
def: "A sialodiosylceramide consisting of the pentasaccharide alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." []
synonym: "alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (Neu5Ac)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "GT3" RELATED [KEGG GLYCAN:]
synonym: "ganglioside GT3" RELATED [ChEBI:]
synonym: "N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer" RELATED [KEGG COMPOUND:]
synonym: "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C64H107N4O37R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36544

[Term]
id: CHEBI:28154
name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:7537
alt_id: CHEBI:21919
is_a: CHEBI:36544

[Term]
id: CHEBI:27829
name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:21920
alt_id: CHEBI:7538
is_a: CHEBI:36544

[Term]
id: CHEBI:61730
name: 9-O-acetyl-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide
def: "A sialodiosylceramide consisting of the tetrasaccharide 9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." []
synonym: "9-O-Acetyl-GD3" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-O-Acetylated GD3" RELATED [KEGG GLYCAN:]
synonym: "9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "CD60b" RELATED [KEGG GLYCAN:]
synonym: "(Gal)1 (Glc)1 (Neu5Ac)1 (Neu5Ac9Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "9-O-Ac-GD3" RELATED [KEGG GLYCAN:]
synonym: "9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C56H95N3O30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36544

[Term]
id: CHEBI:62267
name: alpha-Neu5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A sialodiosylceramide in which the sialic acid residue is linked to the ceramide moiety by a beta-galactosyl-(1->4)-beta-glucosyl chain." []
synonym: "GM3(Gc)" RELATED [ChEBI:]
synonym: "Neu5Gcalpha2-3Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (Neu5Gc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-Neu5Gc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "GM3-NeuGc" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neu5Gc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "C42H73N2O22R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36544

[Term]
id: CHEBI:36545
name: sialohexaosylceramide
is_a: CHEBI:28892

[Term]
id: CHEBI:27646
name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:7531
alt_id: CHEBI:21913
is_a: CHEBI:36545

[Term]
id: CHEBI:61850
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialohexaosylceramide consisting of a linear heptasaccharide made up from one sialyl residue, three galactose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "sialosylneolactohexaosylceramide" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "VI3NeuAc-nLc6Cer" RELATED [KEGG GLYCAN:]
synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C70H119N4O41R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36545

[Term]
id: CHEBI:62296
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, three N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36545

[Term]
id: CHEBI:62832
name: alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialohexaosylceramide consisting of a linear heptasaccharide made up from one glycolylneuraminyl residue, three galactose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "sialosylneolactohexaosylceramide (NeuGc)" RELATED [ChEBI:]
synonym: "i-active ganglioside-Gc" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuGc-nLc6-Cer" RELATED [KEGG GLYCAN:]
synonym: "Neu5Ac(alpha2-3)Gal(beta1-4)GlcNGc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer" RELATED [ChEBI:]
synonym: "C70H119N4O42R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36545

[Term]
id: CHEBI:36546
name: sialomonoglycosylceramide
is_a: CHEBI:28892

[Term]
id: CHEBI:27499
name: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide
alt_id: CHEBI:7218
alt_id: CHEBI:21625
def: "A sialomonoglycosylceramide having N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl as the sialomonoglycosyl component." []
synonym: "(Gal)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "ganglioside GM4" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2-3Galbeta-Cer" RELATED [LIPID MAPS:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C37H66N2O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36546

[Term]
id: CHEBI:60914
name: sialoheptaosylceramide
def: "A ganglioside in which the oligosaccharide portion is composed of a heptasaccharide, to which one or more sialic acid residues are attached." []
synonym: "sialoheptaosylceramides" RELATED [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:62298
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, three N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "-beta-DGalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:60914

[Term]
id: CHEBI:61096
name: sialooctaosylceramide
def: "A ganglioside in which the oligosaccharide portion is composed of an octasaccharide, to which one or more sialic acid residues are attached." []
synonym: "sialooctosylceramides" RELATED [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:61093
name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialooctaosylceramide consisting of a branched nonasaccharide made up from one sialyl residue, three galactose residues, two L-fucose residues, two N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ganglioside B6" RELATED [ChEBI:]
synonym: "B6 ganglioside" RELATED [ChEBI:]
synonym: "SOLe(x)" RELATED [ChEBI:]
synonym: "fucoganglioside 6B" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "sialyl oligomeric Lewis X" RELATED [ChEBI:]
synonym: "C82H139N4O49R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:61096

[Term]
id: CHEBI:62668
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialooctaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialooctaosyl component." []
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alphaNeu5Ac2->3beta-Gal1->4betaGlcNAc1->3(beta-Gal1->4betaGlcNAc1->6)betaGal1->4betaGlcNAc1->3beta-Gal1->4betaGlc<->Cer" RELATED [ChEBI:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Human glycolipid G8" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C84H142N5O51R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:61096

[Term]
id: CHEBI:62669
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialooctaosylceramide consisting of a branched nonasaccharide made up from two sialyl residues, four galactose residues, three N-acetylglucosamine residues and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "VI3VI'3(NeuAc)2-iso-nLc8-Cer" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alphaNeu5Ac2->3betaGal->4betaGlcNAc1->3(alphaNeu5Ac2->3beta-Gal1->betaGlcNAc1->6)beta-Gal1->4betaGlcNAc1->3betaGal1->4betaGlc->Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "C95H159N6O59R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:61096

[Term]
id: CHEBI:62492
name: sialononaosylceramide
def: "A ganglioside in which the oligosaccharide portion is composed of a nonasaccharide, to which one or more sialic acid residues are attached." []
synonym: "sialononaosylceramides" RELATED [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:62491
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialononaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialononaosyl component." []
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycolipid SM2" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "I-active ganglioside" RELATED [KEGG GLYCAN:]
synonym: "VI(3)NeuAcVI('3)alphaGal-iso-nLc8Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "C90H152N5O56R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:62492

[Term]
id: CHEBI:62666
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialononaosylceramide having alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialononaosyl component." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "Human glycolipid G9-0" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "C90H152N5O55R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:62492

[Term]
id: CHEBI:62565
name: sialodecaosylceramide
def: "A ganglioside in which the oligosaccharide portion is composed of a decasaccharide, to which one or more sialic acid residues are attached." []
synonym: "sialodecaosylceramides" RELATED [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:62564
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialodecaosylceramide where the oligosaccharide component is made up from four galactose, one galactosamine, three glucosamine, one glucose, one fucose and one sialose residue." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)4 (GalNAc)1 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "Human glycolipid G9-A" RELATED [ChEBI:]
synonym: "C98H155N6O60R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:62565

[Term]
id: CHEBI:62667
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialodecaosylceramide where the oligosaccharide component is made up from five galactose, three glucosamine, one glucose, one fucose and one sialose residue." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Human glycolipid G9-B" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C96H162N5O60R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:62565

[Term]
id: CHEBI:63219
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A sialodecaosylceramide where the oligosaccharide component is made up from five galactose, three glucosamine, one glucose, one fucose and one sialose residue." []
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4(Fucalpha3)GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "glycolipid SM1" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "VI(3)NeuAcVI('3)alphaGalV('3)alphaFuc-iso-nLc8Cer" RELATED [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:62565

[Term]
id: CHEBI:62567
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A ganglioside where the oligosaccharide component is made up from five galactose, one galactosamine, four glucosamine, one glucose, two fucose and one sialose residue." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C118H198N7O74R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:28892

[Term]
id: CHEBI:25513
name: neutral glycosphingolipid
alt_id: CHEBI:7543
is_a: CHEBI:24402

[Term]
id: CHEBI:36520
name: oligoglycosylceramide
alt_id: CHEBI:24253
alt_id: CHEBI:25672
is_a: CHEBI:25513
is_a: CHEBI:17761

[Term]
id: CHEBI:24121
name: fucosyl oligoglycosylceramide
is_a: CHEBI:36520
is_a: CHEBI:36638

[Term]
id: CHEBI:27925
name: alpha-Fuc-(1->4)-\{alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)\}-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:20852
alt_id: CHEBI:2354
is_a: CHEBI:36640
is_a: CHEBI:24121

[Term]
id: CHEBI:28221
name: beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:5243
alt_id: CHEBI:21174
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:27383
name: beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:5244
alt_id: CHEBI:21175
is_a: CHEBI:36640
is_a: CHEBI:24121

[Term]
id: CHEBI:28246
name: alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:21431
alt_id: CHEBI:6396
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:28441
name: alpha-Fuc-(1->4)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:6400
alt_id: CHEBI:21432
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:36634
name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:9789
alt_id: CHEBI:22083
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:27805
name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:22084
alt_id: CHEBI:9791
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:28743
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
alt_id: CHEBI:22086
alt_id: CHEBI:9793
def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." []
synonym: "Type IH glycolipid" RELATED [KEGG GLYCAN:]
synonym: "IV2-a-Fuc-Lc4Cer" RELATED [KEGG GLYCAN:]
synonym: "Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "Fucalpha1-2Galbeta3GlcNAcbeta3Galbeta4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "H type 1 glycolipid" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "IV2Fuc-Lc4Cer" RELATED [KEGG GLYCAN:]
synonym: "C51H89N2O27R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:28471
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
alt_id: CHEBI:22087
alt_id: CHEBI:9794
def: "A glycohexaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "Type II A antigen" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3(Fucalpha1->2)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:]
synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "Type IIA glycolipid" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" EXACT [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "blood group antigen A(a)" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C59H102N3O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:28691
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
alt_id: CHEBI:9795
alt_id: CHEBI:22088
def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." []
synonym: "Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbetal-1Cer" RELATED [ChEBI:]
synonym: "IV2Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Type IIH glycolipid" RELATED [KEGG GLYCAN:]
synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:]
synonym: "IV2-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "C51H89N2O27R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:28574
name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:22089
alt_id: CHEBI:9796
def: "A glycononaosylceramide in which the sugar component is a linear heptasaccharide made up from galactose, N-acetylgalactosamine, glucose and N-acetylglucosamine residues, branched with L-fucosyl residues at two of the galactose residues in the chain." []
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "Blood group type 3 chain A" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalphal-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbetal-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "Type IIIA glycolipid" RELATED [KEGG GLYCAN:]
synonym: "C79H135N4O46R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36643
is_a: CHEBI:24121

[Term]
id: CHEBI:27718
name: alpha-Fuc-(1->2)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)-alpha-GalNAc-(1->3)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer
alt_id: CHEBI:9797
alt_id: CHEBI:22090
def: "A glycooctaosylceramide in which the sugar component is a linear heptasaccharide comprised of fucose, galactose, N-acetylgalactosamine, glucose and N-acetylglucosamine residues, branched with an extra L-fucosyl residue at one of the central galactose residues within the chain." []
synonym: "Type IIIH glycolipid" RELATED [KEGG GLYCAN:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36644
is_a: CHEBI:24121

[Term]
id: CHEBI:28287
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
alt_id: CHEBI:22085
alt_id: CHEBI:9792
def: "A glycohexaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "Type IB glycolipid" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "C58H102N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:61576
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycopentaosyl component." []
synonym: "IV2Fuc-Gg4-Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "asialo FucGM1" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:23073

[Term]
id: CHEBI:61644
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A ten-membered fucosyl oligoglycosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." []
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3(Fucalpha1->2Galbeta1->4GlcNAcbeta1->6)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:]
synonym: "alphaFuc->2betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "C85H145N4O51R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:62271

[Term]
id: CHEBI:61648
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "VI2Fuc-nLc6" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H115N3O37" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62299
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A branched glycohexaosylceramide having  alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl portion." []
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62300
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A branched glycooctaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the octaosyl portion." []
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36644

[Term]
id: CHEBI:62306
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycododecaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the dodecasaccharide component." []
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)6 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:62308
is_a: CHEBI:24121

[Term]
id: CHEBI:62361
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "Globo H" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62540
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycooctaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycooctaosyl component" []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "blood group antigen A(b)" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3(Fucalpha1->2)Gal1->4betaGlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "C74H128N4O42R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36644

[Term]
id: CHEBI:62544
name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "blood group antigen B-I" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62551
name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycooctaosylceramide having beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycooctaosyl component" []
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "blood group antigen B-II" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "C71H122N3O42R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36644

[Term]
id: CHEBI:62562
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "IV2-a-Fuc,III3-a-Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Ley glycolipid" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "III3,IV2Fuc-nLc4Cer" RELATED [KEGG GLYCAN:]
synonym: "C57H99N2O31R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62568
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A fucosyl oligoglycosylceramide where the oligosaccharide component is made up from four galactose, one galactosamine, three glucosamine, one glucose and one fucose residue." []
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "C87H148N5O52R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121

[Term]
id: CHEBI:62575
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycoheptaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "C65H112N3O37R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62578
name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H109N2O36R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62580
name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C63H109N2O36R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62649
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "Fucalpha1->2Galbeta1->3GalNAcbeta1->3Galalpha1->4Galbeta1->4Glcbeta1->Cer" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Globo-H" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C57H99N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62650
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "Type IA glycolipid" RELATED [KEGG GLYCAN:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C59H102N3O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62653
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycoheptaosyl component." []
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (GalNAc)2 (Glc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Globo-A" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C65H112N3O37R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62654
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
def: "A glycotetraosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotetraosyl component." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glcbetal-1Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:23075

[Term]
id: CHEBI:62655
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Type II B antigen" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C58H102N2O32R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:62656
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycoheptaosylceramide having alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C65H112N3O36R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36640

[Term]
id: CHEBI:62671
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycononaosylceramide consisting of a branched nonasaccharide made up from four galactose residues, three N-acetylglucosamine residues, one fucosyl residue and one glucose residue, which at the reducing end is attached to the ceramide portion via a beta-linkage." []
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)beta-Gal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Monofucosyllactoisooctaosylceramide" RELATED [KEGG GLYCAN:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36643
is_a: CHEBI:24121

[Term]
id: CHEBI:63231
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A glycohexaosylceramide having alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Le(b) glycolipid" RELATED [KEGG GLYCAN:]
synonym: "IV2-a-Fuc,III4-a-Fuc-Lc4Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "IV2Fuc,III4Fuc-Lc4Cer" RELATED [KEGG GLYCAN:]
synonym: "Le(b)-6" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24121
is_a: CHEBI:36642

[Term]
id: CHEBI:36640
name: glycoheptaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:53170
name: HNK-1 carbohydrate
def: "HNK-1 (human natural killer-1) carbohydrate (a glycoheptaosylceramide), is characteristically expressed on a series of cell adhesion molecules in the nervous system. The HNK-1 carbohydrate has a unique structural feature, i.e. a sulfated glucuronic acid is attached to the non-reducing terminal of an N-acetyllactosamine residue (HSO3-3GlcNAc-beta-(1->3)-Gal-beta-(1->4)-GlcNAc-)." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H115N4O41SR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36640

[Term]
id: CHEBI:60745
name: 3-O-SO3-beta-D-GlcA-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]2-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycoheptaosylceramide having 3-O-SO3-beta-D-GlcA-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]2-beta-D-Gal-(1->4)-beta-D-Glc as the heptasaccharide component." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "IV3SO4GlcA-nLc6-Cer" RELATED [KEGG GLYCAN:]
synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]2-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "SGGL-2" RELATED [KEGG GLYCAN:]
synonym: "HNK-1 glycolipid" RELATED [KEGG GLYCAN:]
synonym: "HexLK1" RELATED [KEGG GLYCAN:]
synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7O)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36640

[Term]
id: CHEBI:62302
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A glycoheptaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the heptasaccharide component." []
synonym: "VI3Gala-nLc6-Cer" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C65H112N3O38R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36640

[Term]
id: CHEBI:62494
name: beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycoheptaosylceramide having beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [ChEBI:]
synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C67H115N4O38R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36640

[Term]
id: CHEBI:62496
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycoheptaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycoheptaosyl component." []
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36640

[Term]
id: CHEBI:36642
name: glycohexaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:61643
name: beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycohexaosylceramide having beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "nLc6-Cer" RELATED [KEGG GLYCAN:]
synonym: "beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H108N4O33" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36642

[Term]
id: CHEBI:61610
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alt_id: CHEBI:62272
def: "A glycohexaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "lacto-N-norhexaosylceramide" RELATED [ChEBI:]
synonym: "nLc6Cer" RELATED [KEGG GLYCAN:]
synonym: "i-antigen" RELATED [KEGG GLYCAN:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C59H102N3O33R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36642

[Term]
id: CHEBI:62498
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycohexaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C59H102N3O33R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36642

[Term]
id: CHEBI:36643
name: glycononaosylceramide
def: "Any oligoglycosylceramide where the oligoglycoside component is a nonasaccharide." []
is_a: CHEBI:36520

[Term]
id: CHEBI:62493
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycononaosylceramide having beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycononaosyl component." []
synonym: "N-[((2S,3R,4E))-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)5 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C79H135N4O48R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36643

[Term]
id: CHEBI:36644
name: glycooctaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:62266
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycooctaosylceramide having beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." []
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Ceramide" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Ceramide" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Lactoisooctaosylceramide" RELATED [KEGG GLYCAN:]
synonym: "iso-nLc8Cer" RELATED [KEGG GLYCAN:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "I-antigen" RELATED [KEGG GLYCAN:]
synonym: "betaGal->4betaGlcNAc->3(betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "LacNAc-Lc6Cer" RELATED [KEGG GLYCAN:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "C73H125N4O43R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36644

[Term]
id: CHEBI:63085
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycooctaosylceramide having beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the oligoglycosyl component." []
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcCer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "nLc8Cer" RELATED [KEGG GLYCAN:]
synonym: "C73H125N4O43R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36644

[Term]
id: CHEBI:52601
name: ganglioside GP1calpha
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C89H147N6O55R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3C[C@@](O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]5O)[C@@H]4O)C(O)=O)C(O)=O)(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:52602
name: ganglioside GQ1c
def: "An oligoglycosylceramide consisting of a branched nonasaccharide made up from five sialyl residues, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-acylsphingosine via a beta-linkage." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C100H164N7O63R" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:62271
name: glycodecaosylceramide
def: "Any oligoglycosylceramide where the oligoglycoside component is a decasaccharide." []
synonym: "glycodecaosylceramides" RELATED [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:62270
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycodecaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the glycodecaosyl component." []
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(Gal)6 (Glc)1 (GlcNAc)3 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C85H145N4O53R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:62271

[Term]
id: CHEBI:62308
name: glycododecaosylceramide
def: "Any oligoglycosylceramide where the oligoglycoside component is a  dodecasaccharide." []
synonym: "glycododecaosylceramides" RELATED [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:62541
name: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A oligoglycosylceramide in which the oligoglycosyl component is a linear dodecasaccharide comprised of four galactose, two N-acetylgalactosamine, one glucose, three N-acetylglucosamine, and three fucose units." []
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [IUPAC:]
synonym: "blood group antigen A(c)" RELATED [ChEBI:]
synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)4 (GalNAc)2 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C101H171N6O61R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36638
is_a: CHEBI:36520

[Term]
id: CHEBI:62553
name: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer
def: "A oligoglycosylceramide in which the oligoglycosyl component is a linear dodecasaccharide comprised of six galactose, one glucose, three N-acetylglucosamine, and three fucose units." []
synonym: "beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" RELATED [IUPAC:]
synonym: "beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "blood group antigen B-III" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "C97H165N4O61R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36638
is_a: CHEBI:36520

[Term]
id: CHEBI:23075
name: glycotetraosylceramide
def: "An oligoglycosylceramide consisting of a glycotetraosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen." []
synonym: "glycotetraosylceramides" RELATED [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:36507
name: D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide
is_a: CHEBI:23075

[Term]
id: CHEBI:20971
name: D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide
is_a: CHEBI:36507

[Term]
id: CHEBI:17292
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alt_id: CHEBI:11165
alt_id: CHEBI:21173
alt_id: CHEBI:5242
alt_id: CHEBI:528
def: "A glycotetraosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." []
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "paragloboside (beta 1->3)" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "lactotetraosylceramide" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "lactotetraosyl ceramide" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "Paragloboside" RELATED [KEGG COMPOUND:]
synonym: "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Ceramidetetrasaccharide" RELATED [KEGG COMPOUND:]
synonym: "Lc4Cer" RELATED [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:20971

[Term]
id: CHEBI:20964
name: D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
is_a: CHEBI:20971

[Term]
id: CHEBI:27938
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alt_id: CHEBI:21148
alt_id: CHEBI:5207
def: "A D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide containing beta-linkages exclusively." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "asialo GM1 glycolipid" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Ganglioside GA1" RELATED [ChEBI:]
synonym: "asialo-GM1 ganglioside" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ganglio-N-tetraosylceramide" RELATED [ChEBI:]
synonym: "asialo GM1" RELATED [ChEBI:]
synonym: "Gal-beta1->3GalNAc-beta1->4LacCer" RELATED [KEGG COMPOUND:]
synonym: "GA1" RELATED [KEGG COMPOUND:]
synonym: "Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36507

[Term]
id: CHEBI:18259
name: N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21508
alt_id: CHEBI:5388
alt_id: CHEBI:21513
alt_id: CHEBI:24252
alt_id: CHEBI:12452
alt_id: CHEBI:12557
def: "A glycotetraosylceramide having N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." []
synonym: "Gb4 Globotetraosyl ceramide" RELATED [ChemIDplus:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides" RELATED [ChEBI:]
synonym: "Gb4Cer" RELATED [ChemIDplus:]
synonym: "VT2vp1 Receptor" RELATED [ChemIDplus:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "GalNAcbeta1-3-Galalpha1-4Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "Slt-iiv receptor" RELATED [ChemIDplus:]
synonym: "GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer" RELATED [ChemIDplus:]
synonym: "Gbose4Cer" RELATED [ChemIDplus:]
synonym: "Globoside GL-4" RELATED [ChemIDplus:]
synonym: "Globotetraosyl ceramide" RELATED [ChemIDplus:]
synonym: "Gb4Cer" RELATED [KEGG GLYCAN:]
synonym: "beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [JCBN:]
synonym: "Gb4 Globoside" RELATED [ChemIDplus:]
synonym: "beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Globoside I" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:61360
is_a: CHEBI:23075

[Term]
id: CHEBI:52988
name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosyl-N-stearoylceramide
def: "A glycotetraosylceramide with an N-octadecanoyl substituent attached to the ceramide nitrogen." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H114N2O23" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQRPYKCGVLWFGH-FVJVODJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18259

[Term]
id: CHEBI:52596
name: isoglobotetraosyl ceramide
def: "A glycotetraosylceramide compound having an isoglobotetraosyl moiety attached to the primary hydroxy group of the ceramide." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "Cytolipin R" RELATED [ChemIDplus:]
synonym: "isoglobotetraosyl ceramides" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23075

[Term]
id: CHEBI:22788
name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide
alt_id: CHEBI:12364
alt_id: CHEBI:21176
alt_id: CHEBI:22789
alt_id: CHEBI:5245
def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose as the tetrasaccharide component." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1<->1')-ceramide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceramidetetrahexoside (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "Paragloboside (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "paragloboside" RELATED [LIPID MAPS:]
synonym: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramides" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1)-Cer" RELATED [ChEBI:]
synonym: "Ceramidetetrasaccharide (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "Galbeta1-4GalNAcbeta1-3Galbeta1-4Glcbeta-Cer" RELATED [LIPID MAPS:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "C46H82N2O23R" RELATED FORMULA [ChEBI:]
synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23075

[Term]
id: CHEBI:17006
name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:12367
alt_id: CHEBI:12942
alt_id: CHEBI:10390
def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "nLcCer" RELATED [KEGG GLYCAN:]
synonym: "nLc4Cer" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "neolactotetraosylceramide" RELATED [KEGG GLYCAN:]
synonym: "LA1" RELATED [KEGG GLYCAN:]
synonym: "lactoneotetraosylceramide" RELATED [KEGG GLYCAN:]
synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "lacto-N-neotetraosylceramide" RELATED [KEGG GLYCAN:]
synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23075

[Term]
id: CHEBI:62870
name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
def: "A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." []
synonym: "Paragloboside (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "Ceramidetetrahexoside (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "Galbeta1->4GalNAcbeta1->3Galbeta1->4Glcbeta1->1Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "LA1" RELATED [KEGG GLYCAN:]
synonym: "Ceramidetetrasaccharide (beta 1->4)" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H79N2O23R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23075

[Term]
id: CHEBI:36508
name: glycotriaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:17103
name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21525
alt_id: CHEBI:21527
alt_id: CHEBI:12565
alt_id: CHEBI:12457
alt_id: CHEBI:7130
def: "A glycotriaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." []
synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:]
synonym: "Lc3Cer" RELATED [KEGG DRUG:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "Ceramidetrisaccharide" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide" RELATED [KEGG COMPOUND:]
synonym: "Ceramidetrihexoside" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C39H69N2O18R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:16839
name: D-galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine
alt_id: CHEBI:12948
alt_id: CHEBI:4148
alt_id: CHEBI:20969
is_a: CHEBI:36508

[Term]
id: CHEBI:52570
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "An glycotriaosylceramide having alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component." []
synonym: "isoglobotrihexosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "Isoglobotriglycosylceramide" RELATED [LIPID MAPS:]
synonym: "isoglobotriaosyl ceramides" RELATED [ChEBI:]
synonym: "isoglobotriasyl ceramides" RELATED [ChEBI:]
synonym: "isoglobotriasyl ceramide" RELATED [ChEBI:]
synonym: "Galalpha(1-3)Galbeta(1-4)GlcbetaCer" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "Galalpha1-3Galbeta1-4GlcbetaCer" RELATED [LIPID MAPS:]
synonym: "iGb3" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iGb3-Cer" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C37H66NO18R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:52616
name: N-tetracosanoylisoglobotriaosyl ceramide
def: "The N-tetracosanoyl derivative of isoglobotriaosyl ceramide." []
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H113NO18" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSSHLPPXRYMVLX-GFMXLMTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52570

[Term]
id: CHEBI:59528
name: N-octanoylisoglobotriaosyl ceramide
def: "The N-octanoyl derivative of isoglobotriaosyl ceramide." []
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H81NO18" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29+,30+,31+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWHPBLFPAUXKDB-FSBZVHFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52570

[Term]
id: CHEBI:52600
name: ganglioside GA2 III3-sulfate
def: "A ganglioside GA2 compound sulfated at the 3-position of the galactosamine ring." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ganglioside GA2 III3-sulfates" RELATED [ChEBI:]
synonym: "C39H69N2O21SR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:52598
name: ganglioside GA2 II3-sulfate
def: "A ganglioside GA2 compound sulfated at the 3-position of the galactose ring" []
synonym: "ganglioside GA2 II3-sulfates" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:52599
name: ganglioside GA2 II3,III3-bis-sulfate
def: "A ganglioside GA2 compound sulfated at the 3-positions of both the galactose and galactosamine rings" []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ganglioside GA2 II3,III3-bis-sulfates" RELATED [ChEBI:]
synonym: "C40H72N2O24S2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:15679
name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:12301
alt_id: CHEBI:10313
def: "A glycotriaosylceramide having alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucose as the trisaccharide component." []
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C42H73N2O21R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508
relationship: is_conjugate_acid_of CHEBI:60079

[Term]
id: CHEBI:18313
name: alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:14310
alt_id: CHEBI:27113
alt_id: CHEBI:20962
alt_id: CHEBI:9719
alt_id: CHEBI:12310
def: "A glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the trisaccharide component." []
synonym: "globotrihexosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [JCBN:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:]
synonym: "Gb3" RELATED [ChEBI:]
synonym: "Gb3Cer" RELATED [KEGG GLYCAN:]
synonym: "Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:]
synonym: "Globotriosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Trihexosylceramide" RELATED [KEGG COMPOUND:]
synonym: "D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "Burkitt's lymphoma antigen, bla-CD77" RELATED [ChemIDplus:]
synonym: "Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:]
synonym: "globotriaosylceramide" RELATED [ChemIDplus:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [ChEBI:]
synonym: "C37H66NO18R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:27731
name: N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21149
alt_id: CHEBI:5208
def: "A glycotriaosylceramide having N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the triaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->')-Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "asialoganglioside GM2" RELATED [ChEBI:]
synonym: "GA2" RELATED [KEGG COMPOUND:]
synonym: "GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "GalNAc-beta1->4LacCer" RELATED [KEGG COMPOUND:]
synonym: "C39H69N2O18R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:61797
name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-D-Glcp-(1<->1')-Cer
def: "A glycotriaosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-glucose as the glycotriaosyl component." []
synonym: "AGM1" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosylceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-glucopyranosylceramide" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-D-glucosylceramide" RELATED [ChEBI:]
synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:62869
name: N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
def: "A glycotriaosylceramide having N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." []
synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "C39H69N2O18R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:62939
name: beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A glycotriaosylceramide having beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycotriaosyl component." []
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C38H69NO18" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:23073
name: glycopentaosylceramide
def: "An oligoglycosylceramide consisting of a glycopentaosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen." []
is_a: CHEBI:36520

[Term]
id: CHEBI:16297
name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21526
alt_id: CHEBI:12566
alt_id: CHEBI:7131
def: "A glycopentaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the pentasaccharide component." []
synonym: "N-[(4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C53H92N3O28R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:36510
name: N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21528
alt_id: CHEBI:21529
is_a: CHEBI:23073

[Term]
id: CHEBI:18056
name: N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21514
alt_id: CHEBI:12561
alt_id: CHEBI:7119
def: "A glycopentaosylceramide having alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide portion; reported to be the Forssman hapten of horse spleen." []
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc(1<->1)Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)2 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "Forssman hapten" RELATED [KEGG COMPOUND:]
synonym: "GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C53H92N3O28R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:52594
name: isoglobopentaosyl ceramide
def: "An N-acylceramide compound having an isoglobopentaosyl substituent at its primary hydroxy group." []
synonym: "isoglobopentaosyl ceramides" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:60324
name: beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component; isolated from human sciatic nerves and cauda equina." []
synonym: "beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "IV3GlcA-nLc4-Cer" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "C52H90N2O29" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:16506
name: N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:12567
alt_id: CHEBI:7132
def: "A glycopentaosylceramide having N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the pentasaccharide component." []
synonym: "N-[(2S,3R,4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "C53H92N3O28R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:60739
name: 3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having 3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." []
synonym: "3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "IV3SO4GlcA-nLc4-Cer" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (S)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfoglucuronyl paragloboside" RELATED [ChEBI:]
synonym: "SGPG" RELATED [ChEBI:]
synonym: "3-O-SO3-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "S04-3GlcUAbetal-3Galbetal-4GlcNAcbetal-3GalNAcbetal-3Galbetal-1Cer" RELATED [ChEBI:]
synonym: "LK1" RELATED [KEGG GLYCAN:]
synonym: "sulfated glucuronyl paragloboside" RELATED [ChEBI:]
synonym: "C52H90N2O32S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:61235
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." []
synonym: "IV(4)-alpha-Gal-nLc4Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "IV(3)alphaGal-nLc4Cer" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "nLc5Cer" RELATED [KEGG GLYCAN:]
synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:61633
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc as the pentasaccharide component." []
synonym: "Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucoside" RELATED [ChEBI:]
synonym: "C52H92N2O28" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:62314
name: beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." []
synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "IV(4)-beta-Gal-nLc4Cer" RELATED [ChEBI:]
synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:62571
name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A glycotetraosylceramide having beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "Gb5Cer" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)3 (GalNAc)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Galactosylgloboside" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "SSEA-3" RELATED [KEGG GLYCAN:]
synonym: "C51H89N2O29R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:62572
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
def: "A glycopentaosylceramide having alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide component." []
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "C51H89N2O28R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:62648
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
def: "A glycopentaosylceramide having N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycopentaosyl component." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer" RELATED [ChEBI:]
synonym: "alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:]
synonym: "C53H92N3O28R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23073

[Term]
id: CHEBI:36519
name: diosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:17950
name: beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:20965
alt_id: CHEBI:29088
alt_id: CHEBI:12363
alt_id: CHEBI:12941
alt_id: CHEBI:10392
alt_id: CHEBI:22791
alt_id: CHEBI:25006
alt_id: CHEBI:12358
def: "A diosylceramide having beta-D-galactosyl-(1->4)-beta-D-glucose as the disaccharide component." []
synonym: "lactosylceramides" RELATED [ChEBI:]
synonym: "Galbeta1-4Glcbeta-Cer" RELATED [LIPID MAPS:]
synonym: "beta-D-galactosyl-1,4-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-lactosylceramide" RELATED [ChEBI:]
synonym: "(Gal)1 (Glc)1 (Cer)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:]
synonym: "beta-D-Galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "D-Galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:]
synonym: "Lactosylceramide" RELATED [KEGG COMPOUND:]
synonym: "LacCer" RELATED [KEGG COMPOUND:]
synonym: "Lactosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:]
synonym: "C31H56NO13R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:36519

[Term]
id: CHEBI:62109
name: beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(docosanoyl)sphingosine
def: "A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl." []
synonym: "beta-lactosyl-N-(docosanoyl)sphingosine" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide" RELATED [IUPAC:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDH" RELATED [ChEBI:]
synonym: "C52H99NO13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYWVASPEUXEHSY-NNRNTGNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17950

[Term]
id: CHEBI:62723
name: beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(2-hydroxydocosanoyl)sphingosine
def: "A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as 2-hydroxydocosanoyl." []
synonym: "beta-lactosyl-N-(2-hydroxydocosanoyl)sphingosine" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide" RELATED [IUPAC:]
synonym: "2-hydroxy-CDH" RELATED [ChEBI:]
synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H99NO14" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H99NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(57)50(63)53-39(40(56)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)38-64-51-48(62)46(60)49(43(37-55)66-51)67-52-47(61)45(59)44(58)42(36-54)65-52/h32,34,39-49,51-52,54-62H,3-31,33,35-38H2,1-2H3,(H,53,63)/b34-32+/t39-,40+,41?,42+,43+,44-,45-,46+,47+,48+,49+,51+,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSXJGFYHKPSPMB-GTMGSBORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17950

[Term]
id: CHEBI:28811
name: digalactosylceramide
alt_id: CHEBI:4540
alt_id: CHEBI:23717
is_a: CHEBI:36519

[Term]
id: CHEBI:36527
name: glycosylsphingoid
is_a: CHEBI:25513

[Term]
id: CHEBI:23079
name: cerebroside
def: "Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes." []
synonym: "cerebrosides" RELATED [ChEBI:]
synonym: "monoglycosylceramides" RELATED [ChEBI:]
synonym: "monoglycosylceramide" RELATED [ChEBI:]
is_a: CHEBI:17761
is_a: CHEBI:25513

[Term]
id: CHEBI:36498
name: galactosylceramide
alt_id: CHEBI:13641
def: "A type of cerebroside consisting of a ceramide with a galactose residue at the 1-hydroxyl position." []
synonym: "galactosylceramides" RELATED [ChEBI:]
synonym: "galactocerebroside" RELATED [ChEBI:]
synonym: "galactocerebrosides" RELATED [ChEBI:]
synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23079
is_a: CHEBI:62941

[Term]
id: CHEBI:36500
name: glucosylceramide
def: "Any of the cerebrosides in which the monosaccharide head group is glucose." []
is_a: CHEBI:23079
is_a: CHEBI:62941

[Term]
id: CHEBI:36638
name: fucosyl glycosphingolipid
is_a: CHEBI:25513

[Term]
id: CHEBI:61852
name: 3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}octadecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA
def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl lipid group." []
synonym: "3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:]
synonym: "3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H104N2O24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)C(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@@H](O)CCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H104N2O24/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-33(61)32(58-51(72)34(62)27-25-23-21-18-14-12-10-8-6-4-2)30-75-54-47(71)45(69)48(50(82-54)52(73)74)80-53-38(57)42(66)41(65)37(79-53)31-76-56-49(44(68)40(64)36(29-60)78-56)81-55-46(70)43(67)39(63)35(28-59)77-55/h32-50,53-56,59-71H,3-31,57H2,1-2H3,(H,58,72)(H,73,74)/t32?,33?,34-,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,50-,53+,54-,55+,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCUNWHPLELPHMQ-ZVANKWSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25513

[Term]
id: CHEBI:61857
name: GSL-4A glycosphingolipid
def: "A mixture of glycosphingolipids isolated from the Gram-negative lipopolysaccharide-free bacterium Sphingomonoas paucimobilis. The components all contain a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}alkyl lipid portion." []
synonym: "glycosphingolipid GSL-4A" RELATED [ChEBI:]
synonym: "GSL-4A" RELATED [ChEBI:]
is_a: CHEBI:60004

[Term]
id: CHEBI:61853
name: (13Z)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}icos-13-en-1-yl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA
def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a (13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl lipid group." []
synonym: "(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:]
synonym: "C58H106N2O24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H106N2O24/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(63)34(60-53(74)36(64)29-27-25-23-20-14-12-10-8-6-4-2)32-77-56-49(73)47(71)50(52(84-56)54(75)76)82-55-40(59)44(68)43(67)39(81-55)33-78-58-51(46(70)42(66)38(31-62)80-58)83-57-48(72)45(69)41(65)37(30-61)79-57/h13,15,34-52,55-58,61-73H,3-12,14,16-33,59H2,1-2H3,(H,60,74)(H,75,76)/b15-13-/t34?,35?,36-,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,55+,56-,57+,58-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTBZXZUTOGMCGE-CPWZWKBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25513

[Term]
id: CHEBI:61854
name: 12-(2-hexylcyclopropyl)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}dodecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA
def: "A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl lipid group." []
synonym: "12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA" RELATED [ChEBI:]
synonym: "12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H108N2O24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCCC1CC1CCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H108N2O24/c1-3-5-7-9-10-11-12-15-19-23-27-37(65)54(75)61-35(36(64)26-22-18-16-13-14-17-21-25-34-28-33(34)24-20-8-6-4-2)31-78-57-50(74)48(72)51(53(85-57)55(76)77)83-56-41(60)45(69)44(68)40(82-56)32-79-59-52(47(71)43(67)39(30-63)81-59)84-58-49(73)46(70)42(66)38(29-62)80-58/h33-53,56-59,62-74H,3-32,60H2,1-2H3,(H,61,75)(H,76,77)/t33?,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50+,51-,52+,53-,56+,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGQHPSAPPOUWQY-IHLGJREHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25513

[Term]
id: CHEBI:51021
name: neoglycosphingolipid
synonym: "neoglycosphingolipids" RELATED [ChEBI:]
is_a: CHEBI:51019
is_a: CHEBI:24402

[Term]
id: CHEBI:61360
name: globoside
def: "Any glycosphingolipid where the oligosaccharide component has an N-acetylgalactosaminyl residue at the non-reducing end." []
synonym: "globosides" RELATED [ChEBI:]
is_a: CHEBI:24402

[Term]
id: CHEBI:62941
name: glycosylceramide
def: "A ceramide compound formed by the replacement of the glycosidic hydroxy group of a cyclic form of a monosaccharide (or derivative) by a ceramide group." []
synonym: "glycosylceramides" RELATED [ChEBI:]
is_a: CHEBI:17761
is_a: CHEBI:24402

[Term]
id: CHEBI:35785
name: sphingoid
def: "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds." []
synonym: "sphingoid" EXACT [CBN:]
synonym: "Spd" RELATED [CBN:]
synonym: "sphingoid bases" RELATED [LIPID MAPS:]
synonym: "sphingoids" RELATED [ChEBI:]
synonym: "sphingoid base" RELATED [CBN:]
is_a: CHEBI:26739

[Term]
id: CHEBI:50933
name: phytosphinganine
synonym: "phytosphinganines" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38NO4R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35785

[Term]
id: CHEBI:50934
name: Delta(8)-phytosphingenine
synonym: "DELTA8-phytosphingenine" RELATED [ChEBI:]
synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(8)-phytosphingenines" RELATED [ChEBI:]
synonym: "C19H36NO4R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35785

[Term]
id: CHEBI:17761
name: ceramide
alt_id: CHEBI:23074
alt_id: CHEBI:13954
alt_id: CHEBI:7242
alt_id: CHEBI:12487
def: "Ceramides (N-acyl-sphingoid bases) are a major subclass of sphingoid base derivatives with an amide-linked fatty acid. The fatty acids are typically saturated or monounsaturated with chain lengths from 14 to 26 carbon atoms; the presence of a hydroxyl group on carbon 2 is fairly common. Ceramides are generally precursors of more complex sphingolipids." []
synonym: "ceramides" RELATED [ChEBI:]
synonym: "N-acylated sphingoid" RELATED [CBN:]
synonym: "Cer" RELATED [CBN:]
synonym: "Ceramide" EXACT [KEGG COMPOUND:]
synonym: "C19H36NO3R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26739

[Term]
id: CHEBI:62129
name: phosphocerebroside
def: "A ceramide that consists of a cerebroside carrying one or more phosphate or alkyl phosphate substituents." []
synonym: "phosphogycosylceramides" RELATED [ChEBI:]
synonym: "phosphogycosylceramide" RELATED [ChEBI:]
synonym: "phosphocerebrosides" RELATED [ChEBI:]
is_a: CHEBI:17761

[Term]
id: CHEBI:62126
name: alpha-D-GlcpNAc-(1-P-6)-D-Glcp-(1<->1')-Cer
def: "A phosphocerebroside consisting of galactosylceramide having an N-acetyl-alpha-D-glucosamine 1-phosphate moiety attached at the 6-position via a phosphodiester linkage." []
synonym: "alpha-D-GlcNAc-(1-P-6)-D-Glc-(1<->1')-Cer" RELATED [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:62129

[Term]
id: CHEBI:35341
name: steroid
alt_id: CHEBI:26768
alt_id: CHEBI:13687
alt_id: CHEBI:9263
def: "Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from triterpenoids." []
synonym: "steroids" EXACT IUPAC_NAME [IUPAC:]
synonym: "a steroid" RELATED [UniProt:]
synonym: "Steroid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:51958
is_a: CHEBI:18059

[Term]
id: CHEBI:35726
name: aza-steroid
def: "An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen." []
synonym: "aza-steroids" RELATED [ChEBI:]
synonym: "aza-steroid" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:35788
name: seco-steroid
synonym: "seco-steroids" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:26616
name: seco-androstane
synonym: "seco-androstanes" RELATED [ChEBI:]
is_a: CHEBI:35788

[Term]
id: CHEBI:15896
name: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
alt_id: CHEBI:11690
alt_id: CHEBI:19876
alt_id: CHEBI:1376
def: "A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4." []
synonym: "3,4-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione" RELATED [ChEBI:]
synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [KEGG COMPOUND:]
synonym: "C19H24O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUHVBHDSVLKFNI-NJSLBKSFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26616

[Term]
id: CHEBI:29086
name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
alt_id: CHEBI:1512
alt_id: CHEBI:11819
alt_id: CHEBI:20049
def: "A seco-androstane that has formula C19H24O6." []
synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT [UniProt:]
synonym: "C19H24O6" RELATED FORMULA [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(=O)C(\\C)=C/C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRJXKKSJPNWKCP-PBEJIIKFSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58607
is_a: CHEBI:26616

[Term]
id: CHEBI:17525
name: testolic acid
alt_id: CHEBI:9459
alt_id: CHEBI:26881
alt_id: CHEBI:15212
def: "A seco-androstane that has formula C19H28O4." []
synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Testolate" RELATED [KEGG COMPOUND:]
synonym: "testolic acid" EXACT [UniProt:]
synonym: "C19H28O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMUJXIPRPXRPTP-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26616
relationship: is_conjugate_acid_of CHEBI:58177

[Term]
id: CHEBI:9460
name: testolactone
def: "A seco-androstane that has formula C19H24O3." []
synonym: "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:]
synonym: "Teslac" RELATED [ChemIDplus:]
synonym: "1-dehydrotestololactone" RELATED [ChemIDplus:]
synonym: "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone" RELATED [ChemIDplus:]
synonym: "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:]
synonym: "Testolactone" EXACT [KEGG COMPOUND:]
synonym: "Delta(1)-testololactone" RELATED [ChemIDplus:]
synonym: "1,2-didehydrotestololactone" RELATED [ChemIDplus:]
synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26616

[Term]
id: CHEBI:36818
name: seco-cholestane
synonym: "seco-cholestanes" RELATED [ChEBI:]
is_a: CHEBI:35788

[Term]
id: CHEBI:36819
name: seco-ergostane
synonym: "seco-ergostanes" RELATED [ChEBI:]
is_a: CHEBI:35788

[Term]
id: CHEBI:26761
name: steroid antibiotic
is_a: CHEBI:49319
is_a: CHEBI:35341

[Term]
id: CHEBI:50830
name: fluorinated steroid
def: "A steroid which is substituted with one or more fluorine atoms in any position." []
is_a: CHEBI:35341

[Term]
id: CHEBI:5108
name: Fluocinolone
is_a: CHEBI:50830

[Term]
id: CHEBI:31625
name: Fluorometholone
is_a: CHEBI:50830

[Term]
id: CHEBI:34474
name: 6alpha-Fluoroprednisolone
is_a: CHEBI:50830

[Term]
id: CHEBI:7922
name: Paramethasone
is_a: CHEBI:50830

[Term]
id: CHEBI:9667
name: Triamcinolone
is_a: CHEBI:50830

[Term]
id: CHEBI:5106
name: flunisolide
def: "A fluorinated steroid that has formula C24H31FO6." []
synonym: "Flunisolide" EXACT [KEGG COMPOUND:]
synonym: "flunisolide" RELATED INN [ChEBI:]
synonym: "flunisolida" RELATED INN [ChEBI:]
synonym: "flunisolidum" RELATED INN [ChEBI:]
synonym: "6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H31FO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50830

[Term]
id: CHEBI:50917
name: oxa-steroid
def: "A steroid where in the carbon skeleton a carbon atom is replaced by oxygen." []
synonym: "oxa-steroids" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:52035
name: sulfooxy steroid
synonym: "steroid sulfates" RELATED [ChEBI:]
synonym: "sulfooxy steroids" RELATED [ChEBI:]
synonym: "steroid sulfate" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:23896
name: ecdysteroid hormone
is_a: CHEBI:35341

[Term]
id: CHEBI:50858
name: corticosteroid
def: "A natural or synthetic analogue of the hormones secreted by the adrenal gland." []
synonym: "corticosteroids" RELATED [ChEBI:]
synonym: "corticoides" RELATED [ChEBI:]
synonym: "corticosteroides" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:36699
name: corticosteroid hormone
def: "Any of a class of steroid hormones that are produced in the adrenal cortex." []
synonym: "adrenal cortex hormones" RELATED [ChEBI:]
synonym: "corticosteroid hormones" RELATED [ChEBI:]
is_a: CHEBI:26764
is_a: CHEBI:50858

[Term]
id: CHEBI:24261
name: glucocorticoid
def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." []
synonym: "glucocorticoids" RELATED [ChEBI:]
is_a: CHEBI:36699

[Term]
id: CHEBI:25354
name: mineralocorticoid
def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." []
synonym: "mineralocorticoids" RELATED [ChEBI:]
is_a: CHEBI:36699

[Term]
id: CHEBI:53030
name: oxysterol
def: "An oxygenated derivative of cholesterol" []
synonym: "oxysterols" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:61313
name: C21-steroid
def: "A steroid compound with a structure based on a 21-carbon (pregnane) skeleton." []
is_a: CHEBI:35341

[Term]
id: CHEBI:62027
name: steroid sulfide
def: "Any steroid having at least one RS group (R =/= H) attached at any position." []
synonym: "steroid sulphide" RELATED [ChEBI:]
synonym: "steroid sulphides" RELATED [ChEBI:]
synonym: "steroid sulfides" RELATED [ChEBI:]
is_a: CHEBI:16385
is_a: CHEBI:35341

[Term]
id: CHEBI:34554
name: Batrachotoxin
is_a: CHEBI:35341

[Term]
id: CHEBI:47880
name: steroid ester
alt_id: CHEBI:26762
synonym: "steroid esters" RELATED [ChEBI:]
is_a: CHEBI:35701
is_a: CHEBI:35341

[Term]
id: CHEBI:47887
name: steroid acid ester
synonym: "steroid acid esters" RELATED [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:50815
name: norgestimate
def: "A ketoxime that has formula C23H31NO3." []
synonym: "(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "norgestimato" RELATED INN [ChemIDplus:]
synonym: "Dexnorgestrel acetime" RELATED [ChemIDplus:]
synonym: "d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime" RELATED [ChemIDplus:]
synonym: "(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)" RELATED [ChemIDplus:]
synonym: "(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime" RELATED [ChemIDplus:]
synonym: "norgestimate" RELATED INN [ChEBI:]
synonym: "norgestimatum" RELATED INN [ChemIDplus:]
synonym: "C23H31NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CCC(\\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIQQMECNKUGGKA-NMYWJIRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880
is_a: CHEBI:24983

[Term]
id: CHEBI:7907
name: pancuronium
alt_id: CHEBI:406486
def: "A muscle relaxant with a steroidal structure." []
synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pancuronium" EXACT [KEGG COMPOUND:]
synonym: "C35H60N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:35915
name: sterol ester
alt_id: CHEBI:13220
alt_id: CHEBI:26770
alt_id: CHEBI:9269
alt_id: CHEBI:9268
alt_id: CHEBI:26772
alt_id: CHEBI:15115
synonym: "Sterol ester" EXACT [KEGG COMPOUND:]
synonym: "steryl ester" RELATED [UniProt:]
synonym: "Steryl ester" RELATED [KEGG COMPOUND:]
is_a: CHEBI:47880

[Term]
id: CHEBI:26764
name: steroid hormone
def: "Any steroid that act as hormone." []
synonym: "Steroidhormon" RELATED [ChEBI:]
synonym: "hormone steroide" RELATED [ChEBI:]
synonym: "hormona esteroide" RELATED [ChEBI:]
synonym: "Steroidhormone" RELATED [ChEBI:]
synonym: "hormonas esteroideas" RELATED [ChEBI:]
synonym: "steroid hormones" RELATED [ChEBI:]
synonym: "hormones steroides" RELATED [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:50113
name: androgen
def: "A steroid hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors." []
synonym: "androgene" RELATED [ChEBI:]
synonym: "androgeno" RELATED [ChEBI:]
synonym: "androgens" RELATED [ChEBI:]
synonym: "Androgene" RELATED [ChEBI:]
synonym: "androgenes" RELATED [ChEBI:]
synonym: "androgenos" RELATED [ChEBI:]
synonym: "Androgen" EXACT [ChEBI:]
is_a: CHEBI:26764

[Term]
id: CHEBI:50114
name: estrogen
def: "A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle." []
synonym: "estrogenos" RELATED [ChEBI:]
synonym: "estrogeno" RELATED [ChEBI:]
synonym: "oestrogenes" RELATED [ChEBI:]
synonym: "oestrogens" RELATED [ChEBI:]
synonym: "Estrogene" RELATED [ChEBI:]
synonym: "estrogenes" RELATED [ChEBI:]
synonym: "estrogens" RELATED [ChEBI:]
synonym: "oestrogens" RELATED [ChEBI:]
synonym: "oestrogen" RELATED [ChEBI:]
synonym: "oestrogen" RELATED [ChEBI:]
synonym: "oestrogene" RELATED [ChEBI:]
synonym: "estrogene" RELATED [ChEBI:]
synonym: "estrogenes Hormon" RELATED [ChEBI:]
synonym: "Oestrogene" RELATED [ChEBI:]
synonym: "Oestrogen" RELATED [ChEBI:]
is_a: CHEBI:26764

[Term]
id: CHEBI:50786
name: anabolic androgenic steroid
def: "A steroid hormone related to the hormone testosterone. It increases protein synthesis within cells, which results in the buildup of cellular tissue (anabolism), especially in muscles. It also has androgenic and virilizing properties." []
synonym: "Anabolic steriod" RELATED [ChEBI:]
is_a: CHEBI:26764

[Term]
id: CHEBI:26767
name: steroid alkaloid
synonym: "steroidal alkaloids" RELATED [ChEBI:]
is_a: CHEBI:35341
is_a: CHEBI:22315

[Term]
id: CHEBI:35740
name: liposaccharide
synonym: "liposaccharides" RELATED [ChEBI:]
is_a: CHEBI:18059
is_a: CHEBI:63299

[Term]
id: CHEBI:16412
name: lipopolysaccharide
alt_id: CHEBI:14520
alt_id: CHEBI:6494
alt_id: CHEBI:25062
def: "Natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria)." []
synonym: "lipopolysaccharides" RELATED [ChEBI:]
synonym: "lipopolysaccharide" EXACT [UniProt:]
synonym: "Lipopolysaccharide" EXACT [KEGG COMPOUND:]
synonym: "LPS" RELATED [KEGG COMPOUND:]
is_a: CHEBI:35740
is_a: CHEBI:18154

[Term]
id: CHEBI:20011
name: 3-deoxyoctulosonyllipopolysaccharide
alt_id: CHEBI:1498
def: "A lipopolysaccharide having a 3-deoxyoctulosonyl group attached at an unspecified position." []
synonym: "3-deoxyoctulosonyllipopolysaccharides" RELATED [ChEBI:]
synonym: "3-Deoxyoctulosonyl-lipopolysaccharide" RELATED [KEGG COMPOUND:]
synonym: "C8H13O8R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:16412

[Term]
id: CHEBI:24169
name: galactosyllipopolysaccharide
is_a: CHEBI:16412

[Term]
id: CHEBI:27734
name: alpha-D-galactosyl-(1->3)-lipopolysaccharide
alt_id: CHEBI:522
alt_id: CHEBI:18908
is_a: CHEBI:24169

[Term]
id: CHEBI:24290
name: glucosyllipopolysaccharide
is_a: CHEBI:16412

[Term]
id: CHEBI:27606
name: D-glucosyllipopolysaccharide
alt_id: CHEBI:4176
alt_id: CHEBI:21012
is_a: CHEBI:24290

[Term]
id: CHEBI:27516
name: alpha-D-glucosyllipopolysaccharide
alt_id: CHEBI:22394
alt_id: CHEBI:10251
is_a: CHEBI:27606

[Term]
id: CHEBI:17940
name: N-acetyl-beta-D-mannosaminouronosyl-(1->4)-lipopolysaccharide
alt_id: CHEBI:21597
alt_id: CHEBI:7184
alt_id: CHEBI:12552
is_a: CHEBI:16412

[Term]
id: CHEBI:21532
name: N-acetyl-D-glucosaminyllipopolysaccharides
is_a: CHEBI:16412

[Term]
id: CHEBI:33563
name: glycolipid
alt_id: CHEBI:5476
alt_id: CHEBI:24393
def: "Any member of class of 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." []
synonym: "Glycolipid" EXACT [KEGG COMPOUND:]
synonym: "glycolipids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35740

[Term]
id: CHEBI:51019
name: neoglycolipid
def: "Any synthetically-produced glycolipid." []
synonym: "neoglycolipids" RELATED [ChEBI:]
is_a: CHEBI:33563

[Term]
id: CHEBI:51075
name: sophorolipid
synonym: "sophorolipids" RELATED [ChEBI:]
is_a: CHEBI:33563

[Term]
id: CHEBI:26723
name: 13-sophorosyloxydocosanoic acid
def: "A sophorolipid that has formula C34H64O13." []
synonym: "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H64O13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAKLJPBSRRDONB-FCILMWLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51075

[Term]
id: CHEBI:51077
name: methyl 13-sophorosyloxydocosanoate
def: "A sophorolipid that has formula C35H66O13." []
synonym: "methyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H66O13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKQRPULMZRZDJA-IPORWCFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51075

[Term]
id: CHEBI:51078
name: 13-sophorosyloxydocosanoate 6',6''-diacetate
def: "A sophorolipid that has formula C38H68O15." []
synonym: "13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}docosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxydocosanoic acid sophoroside" RELATED [ChemIDplus:]
synonym: "13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate" RELATED [ChemIDplus:]
synonym: "C38H68O15" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGIFCELMJBBHMO-SGQFWHNCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51075

[Term]
id: CHEBI:62255
name: L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid
def: "A glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid." []
synonym: "Rhamnolipid R1" RELATED [ChEBI:]
synonym: "1-(Carboxymethyl)octyl 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)decanoate" RELATED [ChemIDplus:]
synonym: "Mono-rhamnolipid" RELATED [ChemIDplus:]
synonym: "3-({3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]decanoyl}oxy)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rhamnolipid 2" RELATED [ChemIDplus:]
synonym: "Rphdhd" RELATED [ChemIDplus:]
synonym: "C26H48O9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18-,19?,20?,23-,24+,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PPMPLIBYTIWXPG-MSJADDGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848
is_a: CHEBI:33563
relationship: is_conjugate_acid_of CHEBI:62238

[Term]
id: CHEBI:62545
name: acyl alpha,alpha-trehalose
def: "A glycolipid that is alpha,alpha-trehalose in which at least one of the hydroxy groups is acylated." []
synonym: "acyl trehalose" RELATED [ChEBI:]
is_a: CHEBI:33563

[Term]
id: CHEBI:62546
name: monoacyl alpha,alpha-trehalose
def: "A glycolipid that is alpha,alpha-trehalose in which one of the hydroxy groups is acylated." []
synonym: "monoacyl trehalose" RELATED [ChEBI:]
synonym: "monoacyltrehalose" RELATED [ChEBI:]
is_a: CHEBI:62545

[Term]
id: CHEBI:62547
name: polyacyl alpha,alpha-trehalose
def: "A glycolipid that is alpha,alpha-trehalose in which at two or more of the hydroxy groups are acylated." []
is_a: CHEBI:62545

[Term]
id: CHEBI:62549
name: acyl alpha,alpha-trehalose derivative
def: "A glycolipid that is an alpha,alpha-trehalose derivative in which at least one of the hydroxy groups is acylated." []
synonym: "acyl trehalose derivatives" RELATED [ChEBI:]
synonym: "acyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:]
synonym: "acyl trehalose derivative" RELATED [ChEBI:]
is_a: CHEBI:33563

[Term]
id: CHEBI:62550
name: monoacyl alpha,alpha-trehalose derivative
def: "A glycolipid that is an alpha,alpha-trehalose derivative in which one of the trehalose hydroxy groups is acylated." []
synonym: "monoacyltrehalose derivative" RELATED [ChEBI:]
synonym: "monoacyltrehalose derivatives" RELATED [ChEBI:]
synonym: "monoacyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:]
is_a: CHEBI:62549

[Term]
id: CHEBI:62552
name: polyacyl alpha,alpha-trehalose derivative
def: "A glycolipid that is an alpha,alpha-trehalose derivative in which two or more of the trehalose hydroxy groups are acylated." []
synonym: "polyacyltrehalose derivatives" RELATED [ChEBI:]
synonym: "polyacyltrehalose derivative" RELATED [ChEBI:]
synonym: "polyacyl alpha,alpha-trehalose derivatives" RELATED [ChEBI:]
is_a: CHEBI:62549

[Term]
id: CHEBI:62570
name: 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid
def: "A glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid." []
synonym: "3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rhamnolipid R2" RELATED [ChEBI:]
synonym: "2-Rrhdhd" RELATED [ChemIDplus:]
synonym: "1-(carboxymethyl)octyl 3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoate" RELATED [ChEBI:]
synonym: "3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoic acid, 1-(carboxymethyl)octyl ester" RELATED [ChEBI:]
synonym: "Rhamnolipid 1" RELATED [ChemIDplus:]
synonym: "C32H58O13" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCBUKWWQSZQDDI-SESCQDRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33563
is_a: CHEBI:27848
relationship: is_conjugate_acid_of CHEBI:62522

[Term]
id: CHEBI:24385
name: glycoglycerolipid
is_a: CHEBI:33563

[Term]
id: CHEBI:24145
name: galactoglycerolipid
is_a: CHEBI:24385

[Term]
id: CHEBI:24262
name: glucoglycerolipid
is_a: CHEBI:24385

[Term]
id: CHEBI:62876
name: LDW639
def: "unknown at present" []
is_a: CHEBI:50860

[Term]
id: CHEBI:33694
name: biomacromolecule
def: "A macromolecule formed by a living organism." []
synonym: "biopolymer" EXACT IUPAC_NAME [IUPAC:]
synonym: "biopolymers" RELATED [ChEBI:]
synonym: "Biopolymere" RELATED [ChEBI:]
synonym: "biomacromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:50860

[Term]
id: CHEBI:33695
name: information biomacromolecule
synonym: "information biomacromolecules" RELATED [ChEBI:]
synonym: "genetically encoded biomacromolecules" RELATED [ChEBI:]
synonym: "information macromolecules" RELATED [ChEBI:]
synonym: "information macromolecule" RELATED [ChEBI:]
synonym: "genetically encoded biopolymers" RELATED [ChEBI:]
synonym: "information biopolymers" RELATED [ChEBI:]
is_a: CHEBI:33694

[Term]
id: CHEBI:15986
name: polynucleotide
alt_id: CHEBI:14859
alt_id: CHEBI:13672
alt_id: CHEBI:8312
synonym: "polynucleotides" RELATED [ChEBI:]
synonym: "Polynucleotide" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33695
is_a: CHEBI:61120

[Term]
id: CHEBI:33696
name: nucleic acid
def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid." []
synonym: "acido nucleico" RELATED [ChEBI:]
synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nukleinsaeuren" RELATED [ChEBI:]
synonym: "acide nucleique" RELATED [ChEBI:]
synonym: "NA" RELATED [ChEBI:]
synonym: "Nukleinsaeure" RELATED [ChEBI:]
synonym: "acides nucleiques" RELATED [ChEBI:]
synonym: "acidos nucleicos" RELATED [ChEBI:]
is_a: CHEBI:15986

[Term]
id: CHEBI:33697
name: ribonucleic acid
def: "High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins." []
synonym: "ribonucleic acid" EXACT [IUPAC:]
synonym: "ribose nucleic acid" RELATED [ChEBI:]
synonym: "Ribonukleinsaeure" RELATED [ChEBI:]
synonym: "RNS" RELATED [ChEBI:]
synonym: "RNA" RELATED [IUPAC:]
synonym: "RNA" RELATED [UniProt:]
synonym: "yeast nucleic acid" RELATED [ChEBI:]
synonym: "ribonucleic acids" RELATED [ChEBI:]
synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentosenucleic acids" RELATED [ChemIDplus:]
is_a: CHEBI:33696

[Term]
id: CHEBI:17843
name: transfer RNA
alt_id: CHEBI:15165
alt_id: CHEBI:15163
alt_id: CHEBI:15145
alt_id: CHEBI:10652
alt_id: CHEBI:15164
def: "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis." []
synonym: "RNA, transfer" RELATED [ChemIDplus:]
synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC:]
synonym: "tRNA" RELATED [UniProt:]
synonym: "tRNA" RELATED [KEGG COMPOUND:]
synonym: "transfer RNA" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33697

[Term]
id: CHEBI:29170
name: tRNA(Ala)
alt_id: CHEBI:15166
alt_id: CHEBI:10672
synonym: "transfer RNA-Ala" RELATED [EMBL:]
synonym: "alanine tRNA" RELATED [JCBN:]
synonym: "tRNA(Ala)" EXACT [UniProt:]
synonym: "tRNA(Ala)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:17732
name: Ala-tRNA(Ala)
alt_id: CHEBI:6172
alt_id: CHEBI:13070
alt_id: CHEBI:13071
synonym: "L-Alanyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "L-Alanyl-tRNA(Ala)" RELATED [KEGG COMPOUND:]
synonym: "Ala-tRNA(Ala)" EXACT [UniProt:]
synonym: "Ala-tRNA(Ala)" EXACT [CBN:]
synonym: "C13H22NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29171
name: tRNA(Arg)
alt_id: CHEBI:15167
alt_id: CHEBI:10673
synonym: "transfer RNA-Arg" RELATED [EMBL:]
synonym: "tRNA(Arg)" EXACT [UniProt:]
synonym: "arginine tRNA" RELATED [CBN:]
synonym: "tRNA(Arg)" EXACT [UniProt:]
synonym: "tRNA(Arg)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:18366
name: Arg-tRNA(Arg)
alt_id: CHEBI:13080
alt_id: CHEBI:13079
alt_id: CHEBI:6189
synonym: "Arg-tRNA(Arg)" EXACT [CBN:]
synonym: "Arg-tRNA(Arg)" EXACT [UniProt:]
synonym: "L-Arginyl-tRNA(Arg)" RELATED [KEGG COMPOUND:]
synonym: "L-Arginyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "C21H33N9O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:15172
name: tRNA(Asx)
synonym: "tRNA(Asx)" EXACT [UniProt:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29172
name: tRNA(Asn)
alt_id: CHEBI:15168
alt_id: CHEBI:10674
synonym: "asparagine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Asn" RELATED [EMBL:]
synonym: "tRNA(Asn)" EXACT [UniProt:]
synonym: "tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15172

[Term]
id: CHEBI:29265
name: Asn-tRNA(Asn)
alt_id: CHEBI:13251
alt_id: CHEBI:6192
alt_id: CHEBI:13084
synonym: "Asn-tRNA(Asn)" EXACT [CBN:]
synonym: "Asn-tRNA(Asn)" EXACT [UniProt:]
synonym: "Asn-tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "L-Asparaginyl-tRNA(Asn)" RELATED [KEGG COMPOUND:]
synonym: "C14H23N2O12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29151
name: Asp-tRNA(Asn)
alt_id: CHEBI:6195
alt_id: CHEBI:13252
synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:]
synonym: "L-aspartyl-tRNA(Asn)" RELATED [ChEBI:]
synonym: "Asp-tRNA(Asn)" EXACT [CBN:]
synonym: "Asp-tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "L-Aspartyl-tRNA(Asn)" RELATED [KEGG COMPOUND:]
synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:]
synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13253

[Term]
id: CHEBI:29186
name: tRNA(Asp)
alt_id: CHEBI:15169
alt_id: CHEBI:10675
synonym: "aspartic acid tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Asp" RELATED [EMBL:]
synonym: "tRNA(Asp)" EXACT [UniProt:]
synonym: "tRNA(Asp)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15172

[Term]
id: CHEBI:29158
name: Asp-tRNA(Asp)
alt_id: CHEBI:6196
alt_id: CHEBI:13088
synonym: "Asp-tRNA(Asp)" EXACT [CBN:]
synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:]
synonym: "L-Aspartyl-tRNA(Asp)" RELATED [KEGG COMPOUND:]
synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:]
synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13253

[Term]
id: CHEBI:13253
name: Asp-tRNA(Asx)
synonym: "L-aspartyl-tRNA(Asx)" RELATED [ChEBI:]
synonym: "L-aspartyl-tRNA(Asx)" RELATED [UniProt:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29167
name: tRNA(Cys)
alt_id: CHEBI:15173
alt_id: CHEBI:10678
synonym: "cysteine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Cys" RELATED [EMBL:]
synonym: "tRNA(Cys)" EXACT [UniProt:]
synonym: "tRNA(Cys)" EXACT [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29152
name: Cys-tRNA(Cys)
alt_id: CHEBI:13096
alt_id: CHEBI:6208
synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:]
synonym: "Cys-tRNA(Cys)" EXACT [CBN:]
synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:]
synonym: "L-Cysteinyl-tRNA(Cys)" RELATED [KEGG COMPOUND:]
synonym: "C18H26N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:15176
name: tRNA(Glx)
synonym: "tRNA(Glx)" EXACT [UniProt:]
synonym: "RH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29168
name: tRNA(Gln)
alt_id: CHEBI:15174
alt_id: CHEBI:10679
synonym: "glutamine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Gln" RELATED [EMBL:]
synonym: "tRNA(Gln)" EXACT [UniProt:]
synonym: "tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15176

[Term]
id: CHEBI:29165
name: Glu-tRNA(Gln)
alt_id: CHEBI:13345
alt_id: CHEBI:6231
synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:]
synonym: "Glu-tRNA(Gln)" EXACT [CBN:]
synonym: "L-glutamyl-tRNA(Gln)" RELATED [ChEBI:]
synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:]
synonym: "Glu-tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "L-Glutamyl-tRNA(Gln)" RELATED [KEGG COMPOUND:]
synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13346

[Term]
id: CHEBI:29166
name: Gln-tRNA(Gln)
alt_id: CHEBI:5433
alt_id: CHEBI:13344
alt_id: CHEBI:13112
synonym: "Gln-tRNA(Gln)" EXACT [CBN:]
synonym: "Gln-tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "Glutaminyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "L-Glutaminyl-tRNA(Gln)" RELATED [KEGG COMPOUND:]
synonym: "Gln-tRNA(Gln)" EXACT [UniProt:]
synonym: "C20H29N7O12PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29175
name: tRNA(Glu)
alt_id: CHEBI:10680
alt_id: CHEBI:15175
synonym: "transfer RNA-Glu" RELATED [EMBL:]
synonym: "glutamic acid tRNA" RELATED [JCBN:]
synonym: "tRNA(Glu)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Glu)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:15176

[Term]
id: CHEBI:29157
name: Glu-tRNA(Glu)
alt_id: CHEBI:13114
alt_id: CHEBI:6232
synonym: "Glu-tRNA(Glu)" EXACT [CBN:]
synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:]
synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:]
synonym: "L-Glutamyl-tRNA(Glu)" RELATED [KEGG COMPOUND:]
synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:13346

[Term]
id: CHEBI:13346
name: Glu-tRNA(Glx)
synonym: "L-glutamyl-tRNA(Glx)" RELATED [ChEBI:]
synonym: "Glu-tRNA(Glx)" EXACT [CBN:]
synonym: "L-glutamyl-tRNA(Glx)" RELATED [UniProt:]
synonym: "C5H8NO3R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29176
name: tRNA(Gly)
alt_id: CHEBI:10681
alt_id: CHEBI:15177
synonym: "glycine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Gly" RELATED [EMBL:]
synonym: "tRNA(Gly)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Gly)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29156
name: Gly-tRNA(Gly)
alt_id: CHEBI:5503
alt_id: CHEBI:14363
synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:]
synonym: "Gly-tRNA(Gly)" EXACT [CBN:]
synonym: "Glycyl-tRNA(Gly)" RELATED [KEGG COMPOUND:]
synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:]
synonym: "C12H20NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29178
name: tRNA(His)
alt_id: CHEBI:15178
alt_id: CHEBI:10682
synonym: "transfer RNA-His" RELATED [EMBL:]
synonym: "histidine tRNA" RELATED [JCBN:]
synonym: "tRNA(His)" EXACT [UniProt:]
synonym: "tRNA(His)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29155
name: His-tRNA(His)
alt_id: CHEBI:6243
alt_id: CHEBI:13120
synonym: "His-tRNA(His)" EXACT [CBN:]
synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:]
synonym: "L-Histidyl-tRNA(His)" RELATED [KEGG COMPOUND:]
synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:]
synonym: "C16H24N3O11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29169
name: tRNA(Leu)
alt_id: CHEBI:10684
alt_id: CHEBI:15180
synonym: "transfer RNA-Leu" RELATED [EMBL:]
synonym: "leucine tRNA" RELATED [JCBN:]
synonym: "tRNA(Leu)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Leu)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:16624
name: Leu-tRNA(Leu)
alt_id: CHEBI:6262
alt_id: CHEBI:13133
alt_id: CHEBI:13134
synonym: "Leu-tRNA(Leu)" EXACT [CBN:]
synonym: "L-Leucyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "L-Leucyl-tRNA(Leu)" RELATED [KEGG COMPOUND:]
synonym: "Leu-tRNA(Leu)" EXACT [UniProt:]
synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29185
name: tRNA(Lys)
alt_id: CHEBI:10685
alt_id: CHEBI:15181
synonym: "lysine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Lys" RELATED [EMBL:]
synonym: "tRNA(Lys)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Lys)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:16047
name: Lys-tRNA(Lys)
alt_id: CHEBI:6267
alt_id: CHEBI:13137
alt_id: CHEBI:13138
synonym: "Lys-tRNA(Lys)" EXACT [CBN:]
synonym: "L-lysyl-tRNA(Lys)" RELATED [UniProt:]
synonym: "L-Lysyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "L-Lysyl-tRNA(Lys)" RELATED [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29173
name: tRNA(Met)
alt_id: CHEBI:10686
alt_id: CHEBI:15182
synonym: "methionine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Met" RELATED [EMBL:]
synonym: "tRNA(Met)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Met)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:16635
name: Met-tRNA(Met)
alt_id: CHEBI:13143
alt_id: CHEBI:6274
alt_id: CHEBI:13144
synonym: "Met-tRNA(Met)" EXACT [CBN:]
synonym: "L-Methionyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "L-Methionyl-tRNA(Met)" RELATED [KEGG COMPOUND:]
synonym: "Met-tRNA(Met)" EXACT [UniProt:]
synonym: "C20H30N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:9100
name: Sem-tRNA(Met)
synonym: "Sem-tRNA(Met)" EXACT [JCBN:]
synonym: "L-selenomethionyl-tRNA(Met)" RELATED [ChEBI:]
synonym: "Selenomethionyl-tRNA(Met)" RELATED [KEGG COMPOUND:]
synonym: "C20H30N6O11PSeR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29184
name: tRNA(Phe)
alt_id: CHEBI:15183
alt_id: CHEBI:10687
synonym: "phenylalanine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Phe" RELATED [EMBL:]
synonym: "tRNA(Phe)" EXACT [UniProt:]
synonym: "tRNA(Phe)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29153
name: Phe-tRNA(Phe)
alt_id: CHEBI:13152
alt_id: CHEBI:6283
synonym: "Phe-tRNA(Phe)" EXACT [CBN:]
synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:]
synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:]
synonym: "L-Phenylalanyl-tRNA(Phe)" RELATED [KEGG COMPOUND:]
synonym: "C19H26NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29177
name: tRNA(Pro)
alt_id: CHEBI:10688
alt_id: CHEBI:15184
synonym: "proline tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Pro" RELATED [EMBL:]
synonym: "tRNA(Pro)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Pro)" EXACT [UniProt:]
synonym: "RH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29154
name: Pro-tRNA(Pro)
alt_id: CHEBI:13155
alt_id: CHEBI:6287
synonym: "Pro-tRNA(Pro)" EXACT [CBN:]
synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:]
synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:]
synonym: "L-Prolyl-tRNA(Pro)" RELATED [KEGG COMPOUND:]
synonym: "RC5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:49171
name: Cys-tRNA(Pro)
synonym: "L-cysteinyl-tRNA(Pro)" RELATED [UniProt:]
synonym: "RC3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:15185
name: tRNA(Pyl)
synonym: "pyrrolysine tRNA" RELATED [JCBN:]
synonym: "tRNA(Pyl)" EXACT [UniProt:]
is_a: CHEBI:17843

[Term]
id: CHEBI:13139
name: Lys-tRNA(Pyl)
synonym: "Lys-tRNA(Pyl)" EXACT [JCBN:]
synonym: "L-lysyl-tRNA(Pyl)" RELATED [UniProt:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29266
name: Pyl-tRNA(Pyl)
synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [UniProt:]
synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [ChEBI:]
synonym: "Pyl-tRNA(Pyl)" EXACT [JCBN:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29264
name: tRNA(Sec)
is_a: CHEBI:17843

[Term]
id: CHEBI:13170
name: Ser-tRNA(Sec)
synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:]
synonym: "Ser-tRNA(Sec)" EXACT [JCBN:]
synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:]
is_a: CHEBI:2651

[Term]
id: CHEBI:48621
name: Sep-tRNA(Sec)
synonym: "O-phospho-L-seryl-tRNA(Sec)" RELATED [UniProt:]
synonym: "SerP-tRNA(Sec)" RELATED [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:13166
name: Sec-tRNA(Sec)
synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:]
synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:]
synonym: "Sec-tRNA(Sec)" EXACT [JCBN:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29179
name: tRNA(Ser)
alt_id: CHEBI:10689
alt_id: CHEBI:15186
synonym: "serine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Ser" RELATED [EMBL:]
synonym: "tRNA(Ser)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Ser)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29162
name: Ser-tRNA(Ser)
alt_id: CHEBI:13171
alt_id: CHEBI:6305
synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:]
synonym: "Ser-tRNA(Ser)" EXACT [CBN:]
synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:]
synonym: "L-Seryl-tRNA(Ser)" RELATED [KEGG COMPOUND:]
synonym: "C13H22NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29180
name: tRNA(Thr)
alt_id: CHEBI:15187
alt_id: CHEBI:10690
synonym: "transfer RNA-Thr" RELATED [EMBL:]
synonym: "threonine tRNA" RELATED [JCBN:]
synonym: "tRNA(Thr)" EXACT [UniProt:]
synonym: "tRNA(Thr)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29163
name: Thr-tRNA(Thr)
alt_id: CHEBI:13176
alt_id: CHEBI:6309
synonym: "Thr-tRNA(Thr)" EXACT [CBN:]
synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:]
synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:]
synonym: "L-Threonyl-tRNA(Thr)" RELATED [KEGG COMPOUND:]
synonym: "C14H24NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29181
name: tRNA(Trp)
alt_id: CHEBI:15188
alt_id: CHEBI:10691
synonym: "tryptophan tRNA" RELATED [EMBL:]
synonym: "transfer RNA-Trp" RELATED [EMBL:]
synonym: "tRNA(Trp)" EXACT [UniProt:]
synonym: "tRNA(Trp)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29159
name: Trp-tRNA(Trp)
alt_id: CHEBI:13179
alt_id: CHEBI:6312
synonym: "Trp-tRNA(Trp)" EXACT [CBN:]
synonym: "L-tryptophyl-tRNA(Trp)" RELATED [UniProt:]
synonym: "L-Tryptophanyl-tRNA(Trp)" RELATED [KEGG COMPOUND:]
synonym: "C26H31N7O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29182
name: tRNA(Tyr)
alt_id: CHEBI:15189
alt_id: CHEBI:10692
synonym: "tyrosine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Tyr" RELATED [EMBL:]
synonym: "tRNA(Tyr)" EXACT [UniProt:]
synonym: "tRNA(Tyr)" EXACT [KEGG COMPOUND:]
synonym: "RH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29161
name: Tyr-tRNA(Tyr)
alt_id: CHEBI:13185
alt_id: CHEBI:6318
synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:]
synonym: "Tyr-tRNA(Tyr)" EXACT [CBN:]
synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:]
synonym: "L-Tyrosyl-tRNA(Tyr)" RELATED [KEGG COMPOUND:]
synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:49170
name: D-Tyr-tRNA(Tyr)
synonym: "D-tyrosyl-tRNA(Tyr)" RELATED [UniProt:]
synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29183
name: tRNA(Val)
alt_id: CHEBI:10694
alt_id: CHEBI:15191
synonym: "valine tRNA" RELATED [JCBN:]
synonym: "transfer RNA-Val" RELATED [EMBL:]
synonym: "tRNA(Val)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Val)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29164
name: Val-tRNA(Val)
alt_id: CHEBI:13187
alt_id: CHEBI:6322
synonym: "Val-tRNA(Val)" EXACT [CBN:]
synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:]
synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:]
synonym: "L-Valyl-tRNA(Val)" RELATED [KEGG COMPOUND:]
synonym: "C20H30N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:29174
name: tRNA(Ile)
alt_id: CHEBI:15179
alt_id: CHEBI:10683
synonym: "transfer RNA-Ile" RELATED [EMBL:]
synonym: "isoleucine tRNA" RELATED [JCBN:]
synonym: "tRNA(Ile)" EXACT [UniProt:]
synonym: "tRNA(Ile)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:17843

[Term]
id: CHEBI:29160
name: Ile-tRNA(Ile)
alt_id: CHEBI:13128
alt_id: CHEBI:6256
synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:]
synonym: "Ile-tRNA(Ile)" EXACT [CBN:]
synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:]
synonym: "L-Isoleucyl-tRNA(Ile)" RELATED [KEGG COMPOUND:]
synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:2651

[Term]
id: CHEBI:2651
name: alpha-aminoacyl-tRNA
synonym: "Aminoacyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "C12H19NO11PR3(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33697

[Term]
id: CHEBI:13145
name: Met-tRNA(fMet)
synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:]
synonym: "Met-tRNA(fMet)" EXACT [CBN:]
synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:]
is_a: CHEBI:2651

[Term]
id: CHEBI:17119
name: fMet-tRNA(fMet)
alt_id: CHEBI:7283
alt_id: CHEBI:12510
alt_id: CHEBI:12597
synonym: "N-formyl-L-methionyl-tRNA(fMet)" RELATED [ChEBI:]
synonym: "N-Formylmethionyl-tRNA" RELATED [KEGG COMPOUND:]
synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:]
synonym: "fMet-tRNA(fMet)" EXACT [CBN:]
synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:]
is_a: CHEBI:2651

[Term]
id: CHEBI:33794
name: tRNA(fMet)
synonym: "formylmethionine tRNA" RELATED [ChEBI:]
synonym: "transfer RNA-fMet" RELATED [EMBL:]
is_a: CHEBI:17843

[Term]
id: CHEBI:33699
name: messenger RNA
def: "An RNA molecule that transfers the coding information for protein synthesis from the chromosomes to the ribosomes mRNA is formed from a DNA template by transcription. It may be a copy of a single gene or of several adjacent genes (polycistronic mRNA). On the ribosome, the sequence is converted into the programmed amino acid sequence through translation." []
synonym: "mRNA" RELATED [IUPAC:]
synonym: "template RNA" RELATED [ChEBI:]
synonym: "messenger RNA" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33697

[Term]
id: CHEBI:18111
name: ribosomal RNA
alt_id: CHEBI:10636
alt_id: CHEBI:15010
def: "RNA molecules which are essential structural and functional components of ribosomes, the subcellular units responsible for protein synthesis." []
synonym: "ribosomal RNA" EXACT IUPAC_NAME [IUPAC:]
synonym: "rRNA" RELATED [KEGG COMPOUND:]
synonym: "Ribosomal RNA" EXACT [KEGG COMPOUND:]
synonym: "rRNA" RELATED [UniProt:]
synonym: "C15H25O16P2R3" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33697

[Term]
id: CHEBI:16991
name: deoxyribonucleic acid
alt_id: CHEBI:21123
alt_id: CHEBI:4291
alt_id: CHEBI:33698
alt_id: CHEBI:13302
def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." []
synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI:]
synonym: "deoxyribonucleic acids" RELATED [ChEBI:]
synonym: "DNS" RELATED [ChEBI:]
synonym: "thymus nucleic acid" RELATED [ChEBI:]
synonym: "DNAn" RELATED [KEGG COMPOUND:]
synonym: "DNAn+1" RELATED [KEGG COMPOUND:]
synonym: "Deoxyribonucleic acid" EXACT [KEGG COMPOUND:]
synonym: "DNA" RELATED [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)m" RELATED [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)n" RELATED [KEGG COMPOUND:]
synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus:]
synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNA" RELATED [IUPAC:]
synonym: "DNA" RELATED [UniProt:]
is_a: CHEBI:33696

[Term]
id: CHEBI:4705
name: double-stranded DNA
synonym: "Double-stranded DNA" EXACT [KEGG COMPOUND:]
synonym: "C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16991

[Term]
id: CHEBI:9160
name: single-stranded DNA
synonym: "Single-stranded DNA" EXACT [KEGG COMPOUND:]
synonym: "C10H19O14P3R2(C5H8O5PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:16991

[Term]
id: CHEBI:48010
name: locked nucleic acid
def: "Nucleic acid polymers where the residues contain 'locked' deoxyribose units and are linked by phosphodiester bonds. The deoxyribose unit conformation is 'locked' by a 2'-C,4'-C-oxymethylene link." []
synonym: "locked nucleic acids" RELATED [ChEBI:]
synonym: "locked nucleic acid" EXACT [ChEBI:]
synonym: "LNA" RELATED [ChEBI:]
is_a: CHEBI:33696

[Term]
id: CHEBI:48015
name: glycol nucleic acid
def: "Nucleic acid polymers where the residues have an acyclic three-carbon propylene glycol phosphodiester backbone." []
synonym: "GNA" RELATED [ChEBI:]
synonym: "glycol nucleic acid" EXACT [ChEBI:]
synonym: "glycerol nucleic acids" RELATED [ChEBI:]
synonym: "glycol nucleic acids" RELATED [ChEBI:]
is_a: CHEBI:33696

[Term]
id: CHEBI:48016
name: (R)-glycol nucleic acid
def: "Glycol nucleic acids with an (R) chiral centre in the glycol backbone. They can be synthetically derived from (R)-(+)-glycidol." []
synonym: "(R)-glycol nucleic acid" EXACT [ChEBI:]
synonym: "(R)-GNA" RELATED [ChEBI:]
synonym: "(R)-glycol nucleic acids" RELATED [ChEBI:]
synonym: "(R)-glycerol nucleic acids" RELATED [ChEBI:]
is_a: CHEBI:48015

[Term]
id: CHEBI:48017
name: (S)-glycol nucleic acid
def: "Glycol nucleic acids with an (S) chiral centre in the glycol backbone. They can be synthetically derived from (S)-(+)-glycidol." []
synonym: "(S)-glycerol nucleic acids" RELATED [ChEBI:]
synonym: "(S)-GNA" RELATED [ChEBI:]
synonym: "(S)-glycol nucleic acids" RELATED [ChEBI:]
synonym: "(S)-glycol nucleic acid" EXACT [ChEBI:]
is_a: CHEBI:48015

[Term]
id: CHEBI:48019
name: threose nucleic acid
def: "Nucleic acids that have threose instead of ribose or deoxyribose in their sugar-phosphate backbones." []
synonym: "threose nucleic acid" EXACT [ChEBI:]
synonym: "(L)-alpha-threofuranosyl nucleic acids" RELATED [ChEBI:]
synonym: "TNA" RELATED [ChEBI:]
synonym: "threose nucleic acids" RELATED [ChEBI:]
is_a: CHEBI:33696

[Term]
id: CHEBI:48021
name: peptide nucleic acid
def: "Nucleic acids where the sugar-phosphate backbone has been replaced by a neutral polyamide backbone such as N-(2-aminoethyl)glycine units." []
synonym: "PNA" RELATED [ChEBI:]
synonym: "peptide nucleic acids" RELATED [ChEBI:]
synonym: "peptide nucleic acid" EXACT [ChEBI:]
is_a: CHEBI:33696

[Term]
id: CHEBI:1359
name: 3'-phosphopolynucleotide
alt_id: CHEBI:13196
def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid with a phosphate group at the 3'-end." []
synonym: "3'-phosphopolynucleotides" RELATED [ChEBI:]
synonym: "3'-Phosphopolynucleotide" EXACT [KEGG COMPOUND:]
synonym: "A 3'-phosphopolynucleotide" RELATED [UniProt:]
synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33696

[Term]
id: CHEBI:18154
name: polysaccharide
alt_id: CHEBI:14864
alt_id: CHEBI:26205
alt_id: CHEBI:8322
def: "A macromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." []
synonym: "glycans" RELATED [IUPAC:]
synonym: "polisacaridos" RELATED [IUPAC:]
synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "polisacarido" RELATED [ChEBI:]
synonym: "Glykane" RELATED [ChEBI:]
synonym: "Glykan" RELATED [ChEBI:]
synonym: "Glycane" RELATED [ChEBI:]
synonym: "polysaccharide" EXACT [UniProt:]
synonym: "Glycan" RELATED [KEGG COMPOUND:]
synonym: "Polysaccharide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:33694
is_a: CHEBI:63299

[Term]
id: CHEBI:37164
name: homopolysaccharide
def: "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'." []
synonym: "homopolysaccharides" RELATED [ChEBI:]
synonym: "homopolysaccharide" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoglycan" RELATED [IUPAC:]
is_a: CHEBI:18154

[Term]
id: CHEBI:28808
name: mannan
alt_id: CHEBI:6684
alt_id: CHEBI:25159
synonym: "mannan" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannans" RELATED [ChEBI:]
synonym: "Mannoglycan" RELATED [KEGG COMPOUND:]
synonym: "Mannan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37164

[Term]
id: CHEBI:59573
name: (1->2)-beta-D-mannan
alt_id: CHEBI:61124
def: "A mannan consisting of repeating mannosyl units joined via beta-(1->2)-linkages." []
synonym: "(1->2)-beta-D-mannopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2)-beta-D-Manp-(1->)]n" RELATED [ChEBI:]
synonym: "beta-1,2-Man" RELATED [SUBMITTER:]
synonym: "C13H23O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28808

[Term]
id: CHEBI:61300
name: [6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n
def: "A mannan consisting of repeating branched pentamannoside units joined via alpha-(1->6)-linkages." []
synonym: "[6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n" RELATED [ChEBI:]
synonym: "[6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n" RELATED [IUPAC:]
synonym: "[6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n" EXACT IUPAC_NAME [IUPAC:]
synonym: "S. cerevisiae mnn mnn mutant mannan (fraction D1)" RELATED [ChEBI:]
synonym: "C. kefyr mannan (fraction K)" RELATED [ChEBI:]
synonym: "(C30H50O25)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28808

[Term]
id: CHEBI:61303
name: [6)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n
def: "A mannan consisting of repeating branched nonamannoside units joined via alpha-(1->6)-linkages." []
synonym: "[6)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n" EXACT IUPAC_NAME [IUPAC:]
synonym: "[6)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n" RELATED [IUPAC:]
synonym: "S. cerevisiae wild mannan (fraction 1A)" RELATED [ChEBI:]
synonym: "[6)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n" RELATED [ChEBI:]
synonym: "(C54H90O45)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28808

[Term]
id: CHEBI:27857
name: (1->4)-beta-D-mannan
alt_id: CHEBI:18928
alt_id: CHEBI:546
is_a: CHEBI:61266
is_a: CHEBI:28808

[Term]
id: CHEBI:27912
name: (1->6)-alpha-D-mannan
alt_id: CHEBI:18955
alt_id: CHEBI:556
def: "A mannan consisting of repeating D-mannosyl units joined via alpha-(1->6)-linkages." []
synonym: "S. cerevisiae mnn 2 mutant mannan (fraction A5)" RELATED [ChEBI:]
synonym: "(1->6)-alpha-mannan" RELATED [ChEBI:]
synonym: "(1->6)-alpha-D-mannopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-Mannan" RELATED [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28808

[Term]
id: CHEBI:22590
name: arabinan
synonym: "arabinans" RELATED [ChEBI:]
is_a: CHEBI:37164

[Term]
id: CHEBI:18944
name: (1->5)-arabinan
is_a: CHEBI:22590

[Term]
id: CHEBI:28535
name: (2->5)-arabinan
alt_id: CHEBI:19366
alt_id: CHEBI:925
is_a: CHEBI:22590

[Term]
id: CHEBI:28351
name: alpha-L-arabinan
alt_id: CHEBI:10286
alt_id: CHEBI:22417
is_a: CHEBI:22590

[Term]
id: CHEBI:37163
name: glucan
alt_id: CHEBI:5392
alt_id: CHEBI:24255
def: "Polysaccharides composed of glucose residues." []
synonym: "glucans" RELATED [ChEBI:]
synonym: "glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucan" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37164

[Term]
id: CHEBI:28057
name: amylopectin
alt_id: CHEBI:22538
alt_id: CHEBI:2693
def: "A polydisperse highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." []
synonym: "Amylopectin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37163

[Term]
id: CHEBI:28017
name: starch
alt_id: CHEBI:26750
alt_id: CHEBI:26751
alt_id: CHEBI:9251
def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." []
synonym: "amidon" RELATED [ChEBI:]
synonym: "Staerke" RELATED [ChEBI:]
synonym: "amylum" RELATED [ChEBI:]
synonym: "Starch" EXACT [KEGG COMPOUND:]
is_a: CHEBI:37163

[Term]
id: CHEBI:28102
name: amylose
alt_id: CHEBI:2694
alt_id: CHEBI:22539
def: "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage." []
synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amylose chain" RELATED [KEGG COMPOUND:]
synonym: "Amylose" EXACT [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37163

[Term]
id: CHEBI:22385
name: alpha-D-glucan
synonym: "alpha-D-glucans" RELATED [ChEBI:]
is_a: CHEBI:37163

[Term]
id: CHEBI:15444
name: (1->4)-alpha-D-glucan
alt_id: CHEBI:18503
alt_id: CHEBI:10809
alt_id: CHEBI:138
def: "An alpha-D-glucan that has formula C18H32O16." []
synonym: "(1,4-alpha-D-glucosyl)n" RELATED [IUBMB:]
synonym: "4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose" RELATED [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n-1" RELATED [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n+1" RELATED [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n" RELATED [ChEBI:]
synonym: "1,4-alpha-D-glucan" RELATED [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n" RELATED [UniProt:]
synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:]
synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:]
synonym: "1,4-alpha-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-DZOUCCHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22385

[Term]
id: CHEBI:28100
name: (1->3)-alpha-D-glucan
alt_id: CHEBI:18909
alt_id: CHEBI:523
is_a: CHEBI:22385

[Term]
id: CHEBI:27970
name: 1-(alpha-D-glucos-6-yl)-(1->4)-alpha-D-glucan
alt_id: CHEBI:2237
alt_id: CHEBI:20695
is_a: CHEBI:22385

[Term]
id: CHEBI:18269
name: (1->6)-alpha-D-glucan
alt_id: CHEBI:4467
alt_id: CHEBI:23650
alt_id: CHEBI:10818
def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose units." []
synonym: "1,6-alpha-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "(1,6-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:]
synonym: "(1,6-alpha-D-glucosyl)n" RELATED [UniProt:]
synonym: "(1,6-alpha-D-glucosyl)n" RELATED [IUBMB:]
synonym: "(C12H20O10)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:22385

[Term]
id: CHEBI:52071
name: dextran
def: "A (1->6)-alpha-D-glucan which has extra branching consisting of (1->2), (1->3) or (1->4) linkages." []
synonym: "dextrans" RELATED [ChEBI:]
synonym: "Dextran 40" RELATED [ChemIDplus:]
synonym: "Dextran 70" RELATED [ChemIDplus:]
synonym: "dextranum" RELATED INN [ChemIDplus:]
synonym: "dextran" RELATED INN [KEGG DRUG:]
synonym: "dextrano" RELATED INN [ChemIDplus:]
synonym: "(C12H20O10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18269

[Term]
id: CHEBI:28778
name: alpha-D-glucosyl \{alpha-D-glucosyl-(1->4)\}n-alpha-D-glucopyranoside
alt_id: CHEBI:19020
alt_id: CHEBI:690
is_a: CHEBI:22385

[Term]
id: CHEBI:28793
name: beta-D-glucan
alt_id: CHEBI:22793
alt_id: CHEBI:10394
synonym: "beta-D-glucans" RELATED [ChEBI:]
synonym: "beta-Glucan" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Glucan" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37163

[Term]
id: CHEBI:18504
name: (1->3,1->4)-beta-D-glucan
alt_id: CHEBI:62773
def: "A beta-D-glucan of more than 20 D-glucose residues joined by beta-(1->3) and beta-(1->4) glycosidic linkages." []
synonym: "(1->3,1->4)-beta-D-glucans" RELATED [ChEBI:]
synonym: "beta-1,3-1,4-glucan" RELATED [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:50653
name: schizophyllan
def: "An extracellular polysaccharide produced by Schizophyllum commune, consisting of a 1,3-beta-D-glucan backbone with 1,6-beta-D-glucosyl side chains." []
synonym: "Schizophyllan" EXACT [KEGG GLYCAN:]
synonym: "G4" RELATED [KEGG GLYCAN:]
is_a: CHEBI:28793

[Term]
id: CHEBI:53448
name: methyl cellulose
def: "A (1->4)-beta-D-glucan compound formed by methylating cellulose through exposure to NaOH/CH3Cl." []
synonym: "Cellulose methylate" RELATED [ChemIDplus:]
synonym: "methylcellulose" RELATED [SUBMITTER:]
synonym: "Methylcellulose" RELATED INN [ChEBI:]
synonym: "Cellulose methyl" RELATED [ChemIDplus:]
synonym: "E461" RELATED [SUBMITTER:]
synonym: "Methylcellulosum" RELATED INN [ChemIDplus:]
synonym: "cellulose methyl ether" RELATED [SUBMITTER:]
synonym: "methylated cellulose" RELATED [SUBMITTER:]
synonym: "Metilcelulosa" RELATED INN [ChemIDplus:]
synonym: "(C9H16O5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNAZSHAWQACDHT-XIYTZBAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:53498
name: triacetylcellulose
def: "A (1->4)-beta-D-glucan compound formed by total acetylation of cellulose." []
synonym: "cellulose triacetate" RELATED [SUBMITTER:]
synonym: "TAC" RELATED [SUBMITTER:]
synonym: "InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNLVGZFZQQXQNW-ADJNRHBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:53325
name: nitrocellulose
def: "A (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent." []
synonym: "Nitrocellulose" EXACT [ChemIDplus:]
synonym: "Pyroxylin" RELATED INN [ChemIDplus:]
synonym: "Cellulose nitrate" RELATED [ChemIDplus:]
synonym: "Collodion" RELATED [ChemIDplus:]
synonym: "Piroxilina" RELATED INN [ChemIDplus:]
synonym: "Pyroxyline" RELATED INN [ChemIDplus:]
synonym: "Pyroxylinum" RELATED INN [ChemIDplus:]
synonym: "Cellulose tetranitrate" RELATED [ChemIDplus:]
synonym: "InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJWGYAHXMCUOOM-QHOUIDNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:53324
name: 6-azido-6-deoxycellulose
def: "A (1->4)-beta-D-glucan compound composed of repeating beta-(1->4)-linked 6-azido-6-deoxyglucose units." []
synonym: "(1->4)-6-azido-6-deoxy-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H9N3O5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H29N9O13/c19-25-22-1-4-7(28)8(29)12(33)17(37-4)40-15-6(3-24-27-21)38-18(13(34)10(15)31)39-14-5(2-23-26-20)36-16(35)11(32)9(14)30/h4-18,28-35H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQZBNZOWCNPIKP-CSHPIKHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:62319
name: beta-Glcp-(1->6)-\{beta-Glcp-(1->6)-\{[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]4-beta-Glcp
def: "A beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues." []
synonym: "beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc" RELATED [ChEBI:]
synonym: "beta-Glc-(1->6)-{beta-Glc-(1->6)-{[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]4-beta-Glc" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C102H172O86" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C102H172O86/c103-1-18-35(118)52(135)55(138)87(159-18)156-16-33-50(133)84(70(153)101(173-33)185-82-48(131)31(14-116)169-97(68(82)151)181-78-44(127)25(8-110)164-92(62(78)145)177-74-40(123)23(6-108)162-90(60(74)143)175-72-38(121)21(4-106)158-86(155)58(72)141)187-100-67(150)81(47(130)30(13-115)172-100)184-96-64(147)77(43(126)27(10-112)168-96)180-94-65(148)79(45(128)28(11-113)166-94)182-98-69(152)83(49(132)32(15-117)170-98)186-102-71(154)85(51(134)34(174-102)17-157-88-56(139)53(136)36(119)19(2-104)160-88)188-99-66(149)80(46(129)29(12-114)171-99)183-95-63(146)76(42(125)26(9-111)167-95)179-93-61(144)75(41(124)24(7-109)165-93)178-91-59(142)73(39(122)22(5-107)163-91)176-89-57(140)54(137)37(120)20(3-105)161-89/h18-155H,1-17H2/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUDUGALSJOXBHC-GJDRQSPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:27517
name: (1->2)-beta-D-glucan
alt_id: CHEBI:510
alt_id: CHEBI:18865
def: "A beta-D-glucan that has formula C18H32O16." []
synonym: "(1->2)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-beta-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBIAGWOJDEOMN-OBEKGFCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:37671
name: (1->3)-beta-D-glucan
alt_id: CHEBI:60750
alt_id: CHEBI:10802
alt_id: CHEBI:530
alt_id: CHEBI:10800
alt_id: CHEBI:18922
def: "A beta-D-glucan in which the glucose units are connected by (1->3) linkages." []
synonym: "zymosan" RELATED [ChEBI:]
synonym: "callose" RELATED [ChEBI:]
synonym: "(1->3)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "curdlan" RELATED [ChEBI:]
synonym: "(1,3-beta-D-glucosyl)n" RELATED [IUBMB:]
synonym: "(1,3-beta-D-glucosyl)n" RELATED [UniProt:]
synonym: "1,3-beta-Glucan" RELATED [KEGG COMPOUND:]
synonym: "1,3-beta-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-AKJQSPAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:62312
name: [3)-beta-D-Glcp-(1->]15
def: "A (1->3)-beta-D-glucan consisting of 15 glucosyl residues linked in a linear sequence." []
synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(1,3-beta-D-glucosyl)15OH" RELATED [ChEBI:]
synonym: "H[3)-beta-D-Glcp-(1->]15OH" RELATED [ChEBI:]
synonym: "C90H152O76" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%15[C@@H](O)[C@H](O)O[C@H](CO)[C@H]%15O)[C@@H]%14O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C90H152O76/c91-1-16-31(106)46(121)47(122)77(139-16)154-63-33(108)18(3-93)141-79(49(63)124)156-65-35(110)20(5-95)143-81(51(65)126)158-67-37(112)22(7-97)145-83(53(67)128)160-69-39(114)24(9-99)147-85(55(69)130)162-71-41(116)26(11-101)149-87(57(71)132)164-73-43(118)28(13-103)151-89(59(73)134)166-75-45(120)30(15-105)152-90(61(75)136)165-74-44(119)29(14-104)150-88(60(74)135)163-72-42(117)27(12-102)148-86(58(72)133)161-70-40(115)25(10-100)146-84(56(70)131)159-68-38(113)23(8-98)144-82(54(68)129)157-66-36(111)21(6-96)142-80(52(66)127)155-64-34(109)19(4-94)140-78(50(64)125)153-62-32(107)17(2-92)138-76(137)48(62)123/h16-137H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMOYIPHFSKDIHY-TVHBZWARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37671

[Term]
id: CHEBI:27380
name: (1->6)-beta-D-glucan
alt_id: CHEBI:560
alt_id: CHEBI:18950
def: "A beta-D-glucan that has formula C18H32O16." []
synonym: "(1->6)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-beta-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-CFCQXFMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:18246
name: (1->4)-beta-D-glucan
alt_id: CHEBI:3529
alt_id: CHEBI:10812
alt_id: CHEBI:23063
def: "A beta-D-glucan that has formula C18H32O16." []
synonym: "(1->4)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,4-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:]
synonym: "Cellulose" RELATED [KEGG COMPOUND:]
synonym: "(1,4-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:]
synonym: "1,4-beta-D-Glucan" RELATED [KEGG COMPOUND:]
synonym: "Microcrystalline cellulose" RELATED [KEGG COMPOUND:]
synonym: "(1,4-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:]
synonym: "(1,4-beta-D-glucosyl)n" RELATED [UniProt:]
synonym: "(1,4-beta-D-glucosyl)n" RELATED [IUBMB:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "(C6H10O6)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-CSHPIKHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28793

[Term]
id: CHEBI:30618
name: hydroxypropyl methylcellulose
synonym: "Hypromellose" RELATED [ChemIDplus:]
synonym: "2-Hydroxypropyl cellulose methyl ether" RELATED [ChemIDplus:]
synonym: "Hydroxypropyl methylcellulose" EXACT [ChemIDplus:]
synonym: "Cellulose hydroxypropyl methyl ether" RELATED [ChemIDplus:]
synonym: "Cellulose, 2-hydroxypropyl methyl ether" RELATED [ChemIDplus:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62967
name: amorphous cellulose
def: "A (1->4)-beta-D-glucan (cellulose) in amorphous form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages." []
is_a: CHEBI:18246

[Term]
id: CHEBI:62968
name: crystalline cellulose
def: "A (1->4)-beta-D-glucan (cellulose) in crystalline form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages." []
is_a: CHEBI:18246

[Term]
id: CHEBI:24384
name: glycogens
is_a: CHEBI:37163

[Term]
id: CHEBI:28087
name: glycogen
alt_id: CHEBI:5466
alt_id: CHEBI:24379
def: "A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues." []
synonym: "animal starch" RELATED [ChemIDplus:]
synonym: "liver starch" RELATED [ChemIDplus:]
synonym: "Glycogen" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24384

[Term]
id: CHEBI:28720
name: glycogen (amylopectin chain)n
alt_id: CHEBI:24380
alt_id: CHEBI:5467
is_a: CHEBI:24384

[Term]
id: CHEBI:28141
name: glycogen (amylose chain)n
alt_id: CHEBI:5468
alt_id: CHEBI:24381
is_a: CHEBI:24384

[Term]
id: CHEBI:28704
name: glycogen (amylose chain)n-[(1->6)-amylose chain]4
alt_id: CHEBI:5469
alt_id: CHEBI:24382
is_a: CHEBI:24384

[Term]
id: CHEBI:27927
name: glycogen (amylose chain)-(1->6)-alpha-D-glucose
alt_id: CHEBI:24383
alt_id: CHEBI:5470
is_a: CHEBI:24384

[Term]
id: CHEBI:26384
name: pullulans
is_a: CHEBI:24384

[Term]
id: CHEBI:27941
name: pullulan
alt_id: CHEBI:8636
alt_id: CHEBI:26382
is_a: CHEBI:26384

[Term]
id: CHEBI:26383
name: pullulanpyrazole
is_a: CHEBI:26384

[Term]
id: CHEBI:25541
name: nigerans
is_a: CHEBI:37163

[Term]
id: CHEBI:28899
name: nigeran
alt_id: CHEBI:7568
alt_id: CHEBI:24254
is_a: CHEBI:25541

[Term]
id: CHEBI:26362
name: pseudonigeran
is_a: CHEBI:25541

[Term]
id: CHEBI:18233
name: xyloglucan
alt_id: CHEBI:10081
alt_id: CHEBI:27344
alt_id: CHEBI:15330
def: "A glucan that consists of a backbone of alpha-(1->4)-linked glucose residues, most of which are substituted with (1->6)-linked xylose side-chains." []
synonym: "Xyloglucan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:61266
is_a: CHEBI:37163

[Term]
id: CHEBI:22604
name: arabinoxyloglucan
is_a: CHEBI:18233

[Term]
id: CHEBI:24114
name: fucogalactoxyloglucan
is_a: CHEBI:18233

[Term]
id: CHEBI:23652
name: dextrins
def: "Glucans produced by the hydrolysis of starch or glycogen. They are mixtures of polymers of D-glucose units linked by alpha(1->4) or alpha(1->6) glycosidic bonds." []
is_a: CHEBI:37163

[Term]
id: CHEBI:3523
name: cellodextrin
alt_id: CHEBI:23062
def: "A dextrin of varying length (two or more glucose monomers) resulting from cellulolysis, the breakdown of cellulose." []
synonym: "Cellodextrin" EXACT [KEGG COMPOUND:]
synonym: "cellodextrins" RELATED [ChEBI:]
is_a: CHEBI:50699
is_a: CHEBI:23652

[Term]
id: CHEBI:23103
name: chitodextrin
is_a: CHEBI:23652

[Term]
id: CHEBI:28675
name: dextrin
alt_id: CHEBI:23651
alt_id: CHEBI:4468
is_a: CHEBI:23652

[Term]
id: CHEBI:28912
name: limit dextrin
alt_id: CHEBI:6462
alt_id: CHEBI:25039
def: "Limit dextrin is the remaining polymer produced by enzymatic hydrolysis of amylopectine with an amylase." []
synonym: "limit dextrins" RELATED [ChEBI:]
synonym: "Limit dextrin" EXACT [KEGG COMPOUND:]
is_a: CHEBI:23652

[Term]
id: CHEBI:28560
name: beta-limit dextrin
alt_id: CHEBI:22847
alt_id: CHEBI:10430
def: "beta-Limit dextrin is the remaining polymer produced by enzymatic hydrolyse of amylopectine with beta amylase which cannot hydrolyse the alpha-1,6 bonds at branch points." []
synonym: "beta-Limit dextrin" EXACT [KEGG COMPOUND:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28912

[Term]
id: CHEBI:25140
name: maltodextrin
is_a: CHEBI:23652

[Term]
id: CHEBI:17623
name: cyclomaltodextrin
alt_id: CHEBI:4020
alt_id: CHEBI:23488
alt_id: CHEBI:14056
is_a: CHEBI:25140

[Term]
id: CHEBI:18398
name: linear maltodextrin
alt_id: CHEBI:14514
alt_id: CHEBI:25139
alt_id: CHEBI:6666
is_a: CHEBI:25140

[Term]
id: CHEBI:37165
name: galactan
alt_id: CHEBI:5249
alt_id: CHEBI:24134
def: "Polysaccharides composed of galactose residues." []
synonym: "galactan" EXACT IUPAC_NAME [IUPAC:]
synonym: "galactans" RELATED [ChEBI:]
synonym: "Galactan" EXACT [KEGG COMPOUND:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37164

[Term]
id: CHEBI:2511
name: agarose
def: "A polysaccharide that has formula C24H38O19." []
synonym: "Agarose" EXACT [KEGG COMPOUND:]
synonym: "(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sepharose" RELATED [ChemIDplus:]
synonym: "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n" RELATED [IUBMB:]
synonym: "C24H38O19" RELATED FORMULA [ChEBI:]
synonym: "(C12H18O9)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJQHZNBUODTQTK-WKGBVCLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:15446
name: [(1->4)-alpha-D-galacturonosyl]n
alt_id: CHEBI:10805
alt_id: CHEBI:137
def: "A galactan that has formula C12H18O13(C6H8O6)n." []
synonym: "(1,4-alpha-D-galacturonosyl)n" RELATED [IUBMB:]
synonym: "[(1->4)-alpha-D-galacturonosyl]n" EXACT [UniProt:]
synonym: "(1,4-alpha-D-Galacturonosyl)n" RELATED [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Galacturonosyl)n+1" RELATED [KEGG COMPOUND:]
synonym: "C12H18O13(C6H8O6)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCLHHZYHLXDRQG-XIDBBRFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37165

[Term]
id: CHEBI:62776
name: (1->4)-beta-D-galactan
def: "A galactan consisting of more than twenty galactose residues joined by beta-(1->4)-glycosidic linkages" []
synonym: "(1->4)-beta-galactan" RELATED [ChEBI:]
synonym: "beta-galactan" RELATED [ChEBI:]
synonym: "(1->4)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-SKJAFLLWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37165

[Term]
id: CHEBI:18505
name: (1->3)-beta-D-galactopyranan
is_a: CHEBI:37165

[Term]
id: CHEBI:27569
name: arabinogalactan
alt_id: CHEBI:2796
alt_id: CHEBI:22594
def: "A polysaccharide composed of repeating units of arabinosylgalactose." []
synonym: "D-Galacto-L-arabinan" RELATED [ChEBI:]
synonym: "AG" RELATED [ChEBI:]
synonym: "Galactoarabinan" RELATED [ChEBI:]
synonym: "Arabinogalactan" EXACT [KEGG COMPOUND:]
synonym: "Arabinogalactoglycan" RELATED [KEGG COMPOUND:]
is_a: CHEBI:37165

[Term]
id: CHEBI:22140
name: [arabino-(1->6)-galacto]-(1->3)-beta-D-galactan
is_a: CHEBI:37165

[Term]
id: CHEBI:37166
name: xylan
alt_id: CHEBI:27335
alt_id: CHEBI:10077
def: "Polysaccharides composed of xylose residues." []
synonym: "xylan" EXACT IUPAC_NAME [IUPAC:]
synonym: "xylans" RELATED [ChEBI:]
synonym: "Xylan" EXACT [KEGG COMPOUND:]
synonym: "(C5H7O4R)n.(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37164

[Term]
id: CHEBI:60938
name: glucuronoxylan
def: "A xylan composed of a beta-(1->4)-linked D-xylose backbone substituted with glucuronic acid residues." []
synonym: "glucuronoxylans" RELATED [ChEBI:]
is_a: CHEBI:37166

[Term]
id: CHEBI:28302
name: glucuronoarabinoxylan
alt_id: CHEBI:24299
alt_id: CHEBI:5426
is_a: CHEBI:60938
is_a: CHEBI:22603

[Term]
id: CHEBI:18924
name: (1->3)-beta-D-xylan
is_a: CHEBI:37166

[Term]
id: CHEBI:15447
name: (1->4)-beta-D-xylan
alt_id: CHEBI:10814
alt_id: CHEBI:547
alt_id: CHEBI:18941
def: "A xylan compound with beta-(1->4)-linkages between each xylose." []
synonym: "pentosan" RELATED [ChEBI:]
synonym: "(1->4)-beta-D-xylopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,4-beta-D-xylan)n" RELATED [UniProt:]
synonym: "(1,4-beta-D-Xylan)n" RELATED [KEGG COMPOUND:]
synonym: "1,4-beta-D-Xylan" RELATED [KEGG COMPOUND:]
synonym: "1,4beta-D-xylan" RELATED [ChEBI:]
synonym: "(1,4-beta-D-xylan)n" RELATED [ChEBI:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61266
is_a: CHEBI:37166

[Term]
id: CHEBI:22603
name: arabinoxylans
is_a: CHEBI:37166

[Term]
id: CHEBI:28427
name: arabinoxylan
alt_id: CHEBI:22602
alt_id: CHEBI:2797
def: "A member of the class of arabinoxylans that consists of a polymer chain of beta-(1->4)-linked D-xylopyranose units, many of which are 2- or 3-substituted, or 2,3-disubstituted by alpha-L-arabinofuranosyl residues." []
synonym: "Arabinoxylan" EXACT [KEGG COMPOUND:]
synonym: "C40H64O32" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22603

[Term]
id: CHEBI:24300
name: glucuronoarabinoxylans
is_a: CHEBI:37166

[Term]
id: CHEBI:23365
name: commelinoid glucuronoarabinoxylan
is_a: CHEBI:24300

[Term]
id: CHEBI:28796
name: fructan
alt_id: CHEBI:24101
alt_id: CHEBI:6434
def: "Polysaccharides composed of fructose residues." []
synonym: "polyfructose" RELATED [ChemIDplus:]
synonym: "fructan" EXACT IUPAC_NAME [IUPAC:]
synonym: "fructans" RELATED [ChEBI:]
synonym: "Levan" RELATED [KEGG COMPOUND:]
synonym: "Fructan" EXACT [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37164

[Term]
id: CHEBI:29096
name: (1->2)-beta-D-fructan
alt_id: CHEBI:18864
alt_id: CHEBI:18501
alt_id: CHEBI:10797
is_a: CHEBI:28796

[Term]
id: CHEBI:29084
name: (2->1)-beta-D-fructan
alt_id: CHEBI:10844
alt_id: CHEBI:19275
alt_id: CHEBI:18520
is_a: CHEBI:28796

[Term]
id: CHEBI:15443
name: inulin
alt_id: CHEBI:10845
alt_id: CHEBI:18519
alt_id: CHEBI:10799
alt_id: CHEBI:169
alt_id: CHEBI:24854
synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB:]
synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB:]
synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:]
synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:]
synonym: "Inulin" EXACT [KEGG COMPOUND:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:29084

[Term]
id: CHEBI:16703
name: (2->6)-beta-D-fructan
alt_id: CHEBI:171
alt_id: CHEBI:18522
alt_id: CHEBI:22762
alt_id: CHEBI:19387
alt_id: CHEBI:18524
alt_id: CHEBI:18527
alt_id: CHEBI:10847
alt_id: CHEBI:18525
alt_id: CHEBI:18526
alt_id: CHEBI:18523
alt_id: CHEBI:10369
alt_id: CHEBI:10848
def: "A fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units." []
synonym: "Polyfructose" RELATED [ChemIDplus:]
synonym: "Levan" RELATED [ChemIDplus:]
synonym: "(2->6)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,6-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:]
synonym: "2,6-beta-D-Fructan" RELATED [KEGG COMPOUND:]
synonym: "Levan n" RELATED [KEGG COMPOUND:]
synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Levan" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Fructan" RELATED [KEGG COMPOUND:]
synonym: "(2,6-beta-D-fructosyl)n" RELATED [IUBMB:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFTFOHBYVDOAMH-XNOIKFDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28796

[Term]
id: CHEBI:53457
name: glucuronoxylomannan
def: "A linear (1->3)-linked mannan polysaccharide substituted at the 2-O-positions by single residues of either xylose or glucuronic acid." []
synonym: "GXM" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59231
name: PCM 2477 oligosaccharide
def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2477." []
synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)-[beta-D-galactopyranuronosyl-(1->7)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H119NO63" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDMSQBJBTLPLHL-KYJAOBSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59232
name: PCM 2476 oligosaccharide
def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2476." []
synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "beta-D-galactopyranuronosyl-(1->7)-[alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H119NO63" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDMSQBJBTLPLHL-XLWDNPENSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59339
name: Brucella sp. O-PS M-antigen
def: "A polysaccharide antigen composed of a backbone of penta-(4,6-dideoxy-4-formamido-D-mannopyranose) repeating units that are joined to each other via alpha-(1->2)-linkages." []
synonym: "Brucella species O-PS M-antigen" RELATED [ChEBI:]
synonym: "(C35H55N5O21)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59299
name: S. flexneri Y polysaccharide
def: "A bacterial polysaccharide composed of a backbone of tetrasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." []
synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:]
synonym: "(C26H43NO17)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59394
name: P. mirabilis O29 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." []
synonym: "P. mirabilis O29 O-PS repeating unit" RELATED [ChEBI:]
synonym: "[3)-beta-D-GalNAc-(1->4)-[alpha-D-GalNAc-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcA-(1->]n" RELATED [ChEBI:]
synonym: "[3)-beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpA-(1->]n" RELATED [ChEBI:]
synonym: "Proteus mirabilis O29 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "C30H47N3O21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59396
name: P. mirabilis O24 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." []
synonym: "Proteus mirabilis O24 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->3)beta-D-GalpNAc-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpNAc(1->)]n" RELATED [ChEBI:]
synonym: "[(->3)beta-D-GalNAc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcNAc(1->)]n" RELATED [ChEBI:]
synonym: "P. mirabilis O24 O-PS repeating unit" RELATED [ChEBI:]
synonym: "(C30H49N3O21)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59397
name: P. mirabilis O43 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." []
synonym: "Proteus mirabilis O43 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->4)-alpha-D-GalA-(1->3)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->4)-alpha-D-Glc(1->)]n" RELATED [ChEBI:]
synonym: "P. mirabilis O43 O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->4)-alpha-D-GalpA-(1->3)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->4)-alpha-D-Glcp(1->)]n" RELATED [ChEBI:]
synonym: "(C26H39NO23)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59401
name: S. flexneri serotype 5a O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." []
synonym: "Shigella flexneri serotype 5a O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[2)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "S. flexneri serotype 5a O-PS repeating unit" RELATED [ChEBI:]
synonym: "[2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:]
synonym: "C32H53NO22" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59402
name: E. coli 180/C3 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." []
synonym: "Escherichia coli 180/C3 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->2)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:]
synonym: "[(->2)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "E. coli 180/C3 O-PS repeating unit" RELATED [ChEBI:]
synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59405
name: E. coli O5:K4:H4 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." []
synonym: "[(->4)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "Escherichia coli O5:K4:H4 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->4)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:]
synonym: "E. coli O5:K4:H4 O-PS repeating unit" RELATED [ChEBI:]
synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59406
name: E. coli O65:K-:H- O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear pentasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." []
synonym: "[(->2)-beta-D-Quip3NAc-(1->4)-alpha-D-GalpAN-(1->4)-alpha-D-GalpNAc-(1->4)-beta-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "E. coli O65:K-:H- O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->2)-beta-D-Qui3NAc-(1->4)-alpha-D-GalAN-(1->4)-alpha-D-GalNAc-(1->4)-beta-D-GalA-(1->3)-alpha-D-GlcNAc-(1->)]n" RELATED [ChEBI:]
synonym: "Escherichia coli O65:K-:H- O-specific polysaccharide" RELATED [ChEBI:]
synonym: "(C36H56N4O26)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59408
name: S. flexneri serotype 2a O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." []
synonym: "Shigella flexneri serotype 2a O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "S. flexneri serotype 2a O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:]
synonym: "(C32H53NO22)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59409
name: S. flexneri serotype 2b O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of branched hexasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." []
synonym: "[(->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:]
synonym: "S. flexneri serotype 2b O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "Shigella flexneri serotype 2b O-specific polysaccharide" RELATED [ChEBI:]
synonym: "(C38H63NO27)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59417
name: P. mirabilis O6 O-specific polysaccharide
def: "The capsular polysaccharide of Proteus mirabilis 06, strain ATCC 49565 consisting of a backbone of repeating trisaccharide units." []
synonym: "Proteus mirabilis O6 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "(->4)-[[alpha-D-GlcA-(1->3)]-alpha-L-FucNAc-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:]
synonym: "P. mirabilis O6 O-PS repeating unit" RELATED [ChEBI:]
synonym: "(->4)-[[alpha-D-GlcpA-(1->3)]-alpha-L-FucpNAc-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "(C20H31NO16)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59419
name: P. mirabilis O23 O-deacetylated O-specific polysaccharide
def: "The O-deacetylated polysaccharide antigen from P. mirabilis O23 consisting of a backbone of linear tetrasaccharide repeating units that are joined head-to-tail via alpha-(1->4)-linkages." []
synonym: "P. mirabilis O23 O-deacetylated O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->4)-alpha-D-GalpA-(1->3)-beta-D-GlcpNAc-(1->2)-beta-D-GalpA-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "Proteus mirabilis O23 O-deacetylated O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->4)-alpha-D-GalA-(1->3)-beta-D-GlcNAc-(1->2)-beta-D-GalA-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:]
synonym: "C28H42N2O23" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59428
name: Legionella pneumophila O-specific polysaccharide
def: "The alpha-(2->4)-interlinked homopolymer of 5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid. It is the O-specific chain of the lipolysaccharide from Legionella pneumophila serogroup 1." []
synonym: "[(->4)-5-acetamidino-7-acetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:]
synonym: "Legionella pneumophila O-PS" RELATED [ChEBI:]
synonym: "[(->4)-5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:]
synonym: "(C15H22N2O9)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59520
name: N-glycan
def: "The term used to refer to the carbohydrate portion of N-glycoproteins when attached to a nitrogen from asparagine or arginine side-chains." []
synonym: "N-glycans" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59579
name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc
def: "A branched undecasaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end)." []
synonym: "Man9(GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" RELATED [ChEBI:]
synonym: "alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:]
synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DINOPBPYOCMGGD-VEDJBHDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25174
is_a: CHEBI:22485
is_a: CHEBI:59520

[Term]
id: CHEBI:62692
name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc
def: "An eleven-membered branched mannooligosaccharide consisting of nine DD-mannosyl residues and two NN-acetylglucosamine residues (one at the reducing end)." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DINOPBPYOCMGGD-ZGFWTNSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59579

[Term]
id: CHEBI:59521
name: O-glycan
def: "The term used to refer to the carbohydrate portion of O-glycoproteins when attached to the hydroxyl oxygen of serine, threonine, hydroxylysine or hydroxyproline side-chains." []
synonym: "O-glycans" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59542
name: O-polysaccharide
is_a: CHEBI:18154

[Term]
id: CHEBI:59581
name: [3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3
alt_id: CHEBI:60450
def: "A branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella." []
synonym: "[(3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]3" RELATED [ChEBI:]
synonym: "[3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3" RELATED [ChEBI:]
synonym: "[->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "S. thymurium SH 4809 O-PS dodecasaccharide" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "[->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3" RELATED [ChEBI:]
synonym: "C72H122O52" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFXNOCSXWWUDNH-XYTHNONWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59850
name: A. haemolyticus strain 57 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via alpha-(1->3)-linkages. The O-polysaccharide of the lipopolysaccharide from Acinetobacter haemolyticus strain 57." []
synonym: "[(->3)-alpha-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n" RELATED [ChEBI:]
synonym: "Acinetobacter haemolyticus strain 57 O-PS repeating unit" RELATED [ChEBI:]
synonym: "A. haemolyticus strain 57 O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->3)-alpha-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n" RELATED [ChEBI:]
synonym: "C28H41N3O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59855
name: A. haemolyticus strain 61 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->3)-linkages. The O-polysaccharide of the lipopolysaccharide from Acinetobacter haemolyticus strain 61." []
synonym: "A. haemolyticus strain 61 O-PS repeating unit" RELATED [ChEBI:]
synonym: "Acinetobacter haemolyticus strain 61 O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->3)-beta-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n" RELATED [ChEBI:]
synonym: "[(->3)-beta-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n" RELATED [ChEBI:]
synonym: "C28H41N3O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59856
name: P. aeruginosa immunotype 3 O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages. The O-specific side chain of Pseudomonas aeruginosa immunotype 3 lipopolysaccharide." []
synonym: "[(->4)-beta-3-acetamidino-2-acetamido-2,3-dideoxy-D-mannuronosyl-(1->4)-alpha-2,3-diacetamido-2,3-dideoxy-L-guluronosyl-(1->3)-beta-N-acetyl-D-fucosaminyl-(1->)]n" RELATED [ChEBI:]
synonym: "P. aeruginosa immunotype 3 O-PS repeating unit" RELATED [ChEBI:]
synonym: "Pseudomonas aeruginosa immunotype 3 O-PS repeating unit" RELATED [ChEBI:]
synonym: "Pseudomonas aeruginosa immunotype 3 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[(->4)-beta-D-ManNAc3AmA-(1->4)-alpha-L-GulN2Ac2A-(1->3)-beta-D-FucNAc-(1->)]n" RELATED [ChEBI:]
synonym: "[(->4)-beta-D-ManpNAc3AmA-(1->4)-alpha-L-GulpN2Ac2A-(1->3)-beta-D-FucpNAc-(1->)]n" RELATED [ChEBI:]
synonym: "C28H42N6O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:59866
name: P. aeruginosa serotype O11 O-specific polysaccharide
def: "A polysaccharide epitope composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages. The O-polysaccharide portion of the lipopolysaccharide from Pseudomonas aeruginosa serotype O11." []
synonym: "Pseudomonas aeruginosa serotype O11 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "Pseudomonas aeruginosa serotype O11 O-PS repeating unit" RELATED [ChEBI:]
synonym: "P. aeruginosa serotype O11 O-PS repeating unit" RELATED [ChEBI:]
synonym: "[(->3)-alpha-L-FucpNAc-(1->3)-beta-D-FucpNAc-(1->2)-beta-D-Glcp-(1->)]n" RELATED [ChEBI:]
synonym: "[(->3)-alpha-L-N-acetylfucosaminyl(1->3)-beta-D-N-acetylfucosaminyl-(1->2)-beta-D-glucopyranosyl-(1->)]n" RELATED [ChEBI:]
synonym: "[(->3)-alpha-L-FucNAc-(1->3)-beta-D-FucNAc-(1->2)-beta-D-Glc-(1->)]n" RELATED [ChEBI:]
synonym: "C22H36N2O13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60432
name: P. stuartii O33 O-specific polysaccharide
def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via beta-(1->6)-linkages." []
synonym: "[6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-D-Asp)-(1->]n" RELATED [ChEBI:]
synonym: "P. stuartii O33 O-PS" RELATED [ChEBI:]
synonym: "Providencia stuartii O33 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-D-Asp)-(1->]n" RELATED [ChEBI:]
synonym: "(C34H52N4O23)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60434
name: S. Pullorum strain 77 O-specific polysaccharide
def: "A polysaccharide composed of a backbone of branched pentasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." []
synonym: "S. Pullorum strain 77 O-PS" RELATED [ChEBI:]
synonym: "[->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-D-Galp-(1->]n" RELATED [ChEBI:]
synonym: "[->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-D-Gal-(1->]n" RELATED [ChEBI:]
synonym: "Salmonella Pullorum strain 77 O-specific polysaccharide" RELATED [ChEBI:]
synonym: "(C30H50O23)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60438
name: [2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n
def: "A polysaccharide composed of a backbone of linear trisaccharide repeating units that are joined to each other via alpha-(1->2)-linkages; corresponds to the O repeating unit of Salmonella serogroup E." []
synonym: "[2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n" RELATED [ChEBI:]
synonym: "[->2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n" RELATED [ChEBI:]
synonym: "[->2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n" RELATED [ChEBI:]
synonym: "(C18H30O14)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60498
name: [3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap-(1->]n
def: "A polysaccharide composed of a backbone of beta-D-GlcNAc-(1->4)-L-Rha repeating units that are joined to each other via alpha-(1->3)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 3 and 15." []
synonym: "[3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha-(1->]n" RELATED [ChEBI:]
synonym: "C14H23NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60499
name: [4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->]n
def: "A polysaccharide composed of a backbone of linear trisaccharide repeating units that are joined to each other via beta-(1->4)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 1, 6 and 9." []
synonym: "[4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->]n" RELATED [ChEBI:]
synonym: "C20H33NO16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60500
name: [4)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->]n
def: "A polysaccharide composed of a backbone of alpha-galactopyranosyl-(1->3)-galactofuranosyl repeating units that are joined to each other via beta-(1->4)-linkages; corresponds to the repeating unit of the O-polysaccharide from Pasteurella haemolytica serotypes 4 and 10." []
synonym: "[4)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->]n" RELATED [ChEBI:]
synonym: "C12H20O11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60760
name: P. stuartii O4 O-specific polysaccharide
def: "A polysaccharide antigen from Providencia stuartii composed of a backbone of branched tetrasaccharide repeating units comprised of alternating beta-D-galactose and N-acetylglucosamine residues joined to each other via beta-(1->3)- or -(1->6)-linkages, with an N-acetyl-L-asparaginyl-alpha-D-quinovosyl side-chain attached by a (1->6)-linkage to one of the galactosyl residues." []
synonym: "[6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Quip4N(Ac-L-Asp)-(1->6)]-beta-D-Galp-(1->6)-beta-D-GlcpNAc-(->]n" RELATED [JCBN:]
is_a: CHEBI:18154

[Term]
id: CHEBI:60963
name: colanic acid
def: "A polyanionic heteropolysaccharide containing a repeat unit with D-glucose, L-fucose, D-galactose, and D-glucuronic acid sugars that are non-stoichiometrically decorated with O-acetyl and pyruvate side-chains" []
synonym: "M-antigen" RELATED [SUBMITTER:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61002
name: [6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-L-Asp)-(1->]n
def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via beta-(1->6)-linkages." []
synonym: "[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-L-Asp)-(1->]n" RELATED [ChEBI:]
synonym: "(C34H52N4O23)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:16966
name: heteroglycan
alt_id: CHEBI:14394
alt_id: CHEBI:5688
alt_id: CHEBI:24534
def: "A polysaccharide composed of two or more different types of monosaccharides," []
synonym: "heteroglycans" RELATED [ChEBI:]
synonym: "Heteropolysaccharide" RELATED [KEGG COMPOUND:]
synonym: "Heteroglycan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61298
name: D-glucose- and/or D-galactose-substituted mannan
def: "A heteroglycan in which a backbone composed of D-mannose units is substituted with D-glucose and/or D-galactose units." []
synonym: "D-glucose- and/or D-galactose-substituted mannans" RELATED [ChEBI:]
synonym: "substituted mannan" RELATED [ChEBI:]
synonym: "substituted mannans" RELATED [ChEBI:]
is_a: CHEBI:16966

[Term]
id: CHEBI:17020
name: glucomannan
alt_id: CHEBI:283
alt_id: CHEBI:18834
alt_id: CHEBI:11105
alt_id: CHEBI:24263
alt_id: CHEBI:11106
alt_id: CHEBI:5410
def: "A heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain." []
synonym: "(Glucomannan)n+1" RELATED [KEGG COMPOUND:]
synonym: "(Glucomannan)n" RELATED [KEGG COMPOUND:]
synonym: "Glucomannoglycan" RELATED [KEGG COMPOUND:]
synonym: "Glucomannan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:61298

[Term]
id: CHEBI:24144
name: galactoglucomannan
def: "A heteroglycan that consists of a backbone of randomly distributed (1->4)-linked mannose and glucose units with (1->6)-linked galactose units attached to mannose units." []
is_a: CHEBI:61298

[Term]
id: CHEBI:27680
name: galactomannan
alt_id: CHEBI:24146
alt_id: CHEBI:5255
def: "A heteroglycan consisting of a mannan backbone with galactose side groups." []
is_a: CHEBI:61298

[Term]
id: CHEBI:17548
name: alginic acid
alt_id: CHEBI:271
alt_id: CHEBI:18823
alt_id: CHEBI:11097
alt_id: CHEBI:22308
def: "A copolymer macromolecule composed of alternating 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues." []
synonym: "Norgine" RELATED [ChemIDplus:]
synonym: "(Alginate)n+1" RELATED [KEGG COMPOUND:]
synonym: "Alginic acid" EXACT [KEGG COMPOUND:]
synonym: "Alginate" RELATED [KEGG COMPOUND:]
synonym: "(Alginate)n" RELATED [KEGG COMPOUND:]
synonym: "(alginate)n" RELATED [UniProt:]
synonym: "(C12H16O13)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:53310
relationship: is_conjugate_acid_of CHEBI:58187
is_a: CHEBI:16966

[Term]
id: CHEBI:61266
name: hemicellulose
def: "Hemicelluloses are polysaccharides in plant cell walls that have beta-(1->4)-linked backbones with an equatorial configuration. Hemicelluloses include xyloglucans, xylans, mannans and glucomannans, and beta-(1->3,1->4)-glucans." []
synonym: "hemicelluloses" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61598
name: [3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n
def: "A polysaccharide composed of a backbone of alpha-D-fucosyl (1->2)-beta-L-rhamnosyl repeating units that are joined to each other via (1->3)-linkages." []
synonym: "[3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "[->3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "[->3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n" RELATED [ChEBI:]
synonym: "[->3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "[->3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n" RELATED [ChEBI:]
synonym: "(C12H20O8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61650
name: [3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n
def: "A polysaccharide composed of a backbone of beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl repeating units that are joined to each other via (1->3)-linkages." []
synonym: "type 1 polysaccharide" RELATED [ChEBI:]
synonym: "[->3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n" RELATED [ChEBI:]
synonym: "type 1 capsular polysaccharide" RELATED [ChEBI:]
synonym: "(C18H28N2O14)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61776
name: \{6)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->\}n
def: "A polysaccharide composed of a backbone of repeating beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl that are joined via (1->6)-linkages between the glucosyl and N-acetylglucosaminyl residues." []
synonym: "{6)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:]
synonym: "{6)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->}n" RELATED [ChEBI:]
synonym: "C26H43NO20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61780
name: \{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." []
synonym: "{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:]
synonym: "{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:]
synonym: "S. pneumoniae type V capsular polysaccharide" RELATED [ChEBI:]
synonym: "C49H80N2O38" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61795
name: [9)-alpha-Neu5Ac-(2->]n
def: "A polysaccharide comprised of repeating sialyl residues, linked (2->9)." []
synonym: "[9)-alpha-Neup5Ac-(2->]n" RELATED [IUPAC:]
synonym: "[9)-alpha-NeuNAC-(2->]n" RELATED [ChEBI:]
synonym: "C11H17NO8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61801
name: [9)-alpha-Neu5,7,8Ac3-(2->]n
def: "A polysaccharide comprised of repeating 7,8-di-O-acetylsialyl residues, linked (2->9)." []
synonym: "poly[5-acetamido-7,8-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid]" EXACT IUPAC_NAME [IUPAC:]
synonym: "[9)-alpha-Neup5,7,8-Ac3-(2->]n" RELATED [IUPAC:]
synonym: "C15H21NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61821
name: [8)-alpha-Neu5Ac-(2->9)-alpha-Neu5Ac-(2->]n
alt_id: CHEBI:61802
def: "A polysaccharide composed of repeating sialyl residues connected by alternating (2->8) and (2->9) linkages." []
synonym: "8)-alpha-NAC-(2->9)-alpha-NeuNAC-(2->" RELATED [ChEBI:]
synonym: "(C22H34N2O16)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61840
name: \{4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating [beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." []
synonym: "{4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:]
synonym: "{4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:]
synonym: "Desialylated S. pneumoniae type V capsular polysaccharide" RELATED [ChEBI:]
synonym: "C40H69NO30" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61843
name: \{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc units, joined by (1->4)-linkages as shown." []
synonym: "{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n" RELATED [ChEBI:]
synonym: "S. pneumoniae type VII capsular polysaccharide" RELATED [ChEBI:]
synonym: "{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n" RELATED [ChEBI:]
synonym: "C45H76N2O33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:61845
name: [8)-alpha-Neu5Ac-(2->]14
def: "A polysaccharide consisting of fourteen alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages." []
synonym: "[alpha-Neu5Ac-(2->8)]14" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac" RELATED [ChEBI:]
synonym: "C154H240N14O113" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C154H240N14O113/c1-43(183)155-85-57(197)15-141(254,127(226)227)268-114(85)100(213)72(30-170)255-143(129(230)231)17-59(199)87(157-45(3)185)116(270-143)102(215)74(32-172)257-145(131(234)235)19-61(201)89(159-47(5)187)118(272-145)104(217)76(34-174)259-147(133(238)239)21-63(203)91(161-49(7)189)120(274-147)106(219)78(36-176)261-149(135(242)243)23-65(205)93(163-51(9)191)122(276-149)108(221)80(38-178)263-151(137(246)247)25-67(207)95(165-53(11)193)124(278-151)110(223)82(40-180)265-153(139(250)251)27-69(209)97(167-55(13)195)126(280-153)112(225)84(42-182)267-154(140(252)253)28-70(210)98(168-56(14)196)125(281-154)111(224)83(41-181)266-152(138(248)249)26-68(208)96(166-54(12)194)123(279-152)109(222)81(39-179)264-150(136(244)245)24-66(206)94(164-52(10)192)121(277-150)107(220)79(37-177)262-148(134(240)241)22-64(204)92(162-50(8)190)119(275-148)105(218)77(35-175)260-146(132(236)237)20-62(202)90(160-48(6)188)117(273-146)103(216)75(33-173)258-144(130(232)233)18-60(200)88(158-46(4)186)115(271-144)101(214)73(31-171)256-142(128(228)229)16-58(198)86(156-44(2)184)113(269-142)99(212)71(211)29-169/h57-126,169-182,197-225,254H,15-42H2,1-14H3,(H,155,183)(H,156,184)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,189)(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOVOJJPZGIPEOV-JRSSTFCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62020
name: [8)-alpha-Neu5Pr-(2->]14
def: "A polysaccharide consisting of fourteen alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages." []
synonym: "(NeuPr)-14" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-NeuNPr-(2->8)]14" RELATED [ChEBI:]
synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:]
synonym: "C168H268N14O113" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C168H268N14O113/c1-15-85(212)169-99-57(197)29-155(268,141(240)241)282-128(99)114(227)72(44-184)269-157(143(244)245)31-59(199)101(171-87(214)17-3)130(284-157)116(229)74(46-186)271-159(145(248)249)33-61(201)103(173-89(216)19-5)132(286-159)118(231)76(48-188)273-161(147(252)253)35-63(203)105(175-91(218)21-7)134(288-161)120(233)78(50-190)275-163(149(256)257)37-65(205)107(177-93(220)23-9)136(290-163)122(235)80(52-192)277-165(151(260)261)39-67(207)109(179-95(222)25-11)138(292-165)124(237)82(54-194)279-167(153(264)265)41-69(209)111(181-97(224)27-13)140(294-167)126(239)84(56-196)281-168(154(266)267)42-70(210)112(182-98(225)28-14)139(295-168)125(238)83(55-195)280-166(152(262)263)40-68(208)110(180-96(223)26-12)137(293-166)123(236)81(53-193)278-164(150(258)259)38-66(206)108(178-94(221)24-10)135(291-164)121(234)79(51-191)276-162(148(254)255)36-64(204)106(176-92(219)22-8)133(289-162)119(232)77(49-189)274-160(146(250)251)34-62(202)104(174-90(217)20-6)131(287-160)117(230)75(47-187)272-158(144(246)247)32-60(200)102(172-88(215)18-4)129(285-158)115(228)73(45-185)270-156(142(242)243)30-58(198)100(170-86(213)16-2)127(283-156)113(226)71(211)43-183/h57-84,99-140,183-211,226-239,268H,15-56H2,1-14H3,(H,169,212)(H,170,213)(H,171,214)(H,172,215)(H,173,216)(H,174,217)(H,175,218)(H,176,219)(H,177,220)(H,178,221)(H,179,222)(H,180,223)(H,181,224)(H,182,225)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFQWUDUMZUFCHV-JNDQWTBPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62028
name: \{2)-L-Fucp-(1->4)-[L-Fucp-(1->3)]-L-GlcpNAc-(1->\}n
def: "A polysaccharide consisting of a backbone of L-Fucp-(1->4)-[L-Fucp-(1->3)]-L-GlcpNAc repeating units that are joined via alpha-(1->2)-linkages." []
synonym: "{2)-L-Fuc-(1->4)-[L-Fuc-(1->3)]-L-GlcNAc-(1->}n" RELATED [ChEBI:]
synonym: "C20H33NO13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62067
name: [3)-alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n
def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." []
synonym: "[3)-alpha-D-Rha-(1-3)-[alpha-D-Fuc-(1-4)]-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-Rha-(1->3)-[alpha-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:]
synonym: "C30H50O21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62076
name: [3)-alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n
def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." []
synonym: "[3)-alpha-D-Rha-(1->3)-[alpha-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-Rha-(1-3)-[alpha-D-Fuc-(1-4)]-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-]n" RELATED [ChEBI:]
synonym: "C24H40O17" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62175
name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n
def: "A polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages" []
synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rhap-(1->]n" RELATED [ChEBI:]
synonym: "C24H40O16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62176
name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n
def: "A branched polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-[alpha-D-rhamnosyl-(1->3)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3-linkages." []
synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-[alpha-D-Rha-(1->3)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-[alpha-D-rhamnosyl-(1->3)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-[alpha-D-rhamnopyranosyl-(1->3)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "C30H50O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62177
name: \{3)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages, as shown." []
synonym: "{3)-[beta-D-GlcNAc-(1->4)]-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:]
synonym: "{3)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n" RELATED [ChEBI:]
synonym: "{3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:]
synonym: "C32H53NO21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62178
name: \{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." []
synonym: "{3)-alpha-D-rhamnosyl-(1->3)-[beta-D-fucosyl-(1->4)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n" RELATED [ChEBI:]
synonym: "{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:]
synonym: "{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:]
synonym: "C30H50O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62179
name: [3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n
def: "A polysaccharide composed of a backbone of repeating alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl units, joined by (1->3)-linkages." []
synonym: "[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "C18H30O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62180
name: \{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n
def: "A branched polysaccharide composed of a backbone of repeating alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap units, joined by (1->3)-linkages as shown." []
synonym: "{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n" RELATED [ChEBI:]
synonym: "{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n" RELATED [ChEBI:]
synonym: "C25H44O17" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62292
name: [2)beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n
def: "A polysaccharide composed of a backbone of linear tetrasaccharide repeating units consisting of beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc connected by beta-(1->2) linkages." []
synonym: "[2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n" RELATED [ChEBI:]
synonym: "[2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n" RELATED [ChEBI:]
synonym: "[->2)beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n" RELATED [ChEBI:]
synonym: "[->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n" RELATED [ChEBI:]
synonym: "[->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n" RELATED [ChEBI:]
synonym: "(C31H48N6O18)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62309
name: \{6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->\}n
def: "A polysaccharide consisting of a chain of 2-acetamido-2-deoxy-beta-D-galactopyranose units joined  together by (1->6)-glycosidic linkages, with each unit substituted by a beta-D-glucopyranuronic acid, attached by a (1->3) linkage." []
synonym: "{->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->}n" RELATED [ChEBI:]
synonym: "(C14H21NO11)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:6364
name: laminarin
def: "A polysaccharide composed of beta-(1->3)-linked glucose residues containing sporadic beta-(1->6)-linkages as branch points or inter-residue linkages and 2-3% D-mannitol at some reducing termini." []
synonym: "algal beta-1,3-glucan" RELATED [ChEBI:]
synonym: "Laminaran" RELATED [KEGG COMPOUND:]
synonym: "Laminarin" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62326
name: [6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n
def: "A polysaccharide made up of repeating units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues." []
synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:]
synonym: "meningococcal polysaccharide Y" RELATED [ChEBI:]
synonym: "N. meningitidis group Y polysaccharide" RELATED [ChEBI:]
synonym: "Neisseria meningitidis group Y polysaccharide" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n" RELATED [ChEBI:]
synonym: "(C17H27NO13)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62328
name: [6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n
def: "A polysaccharide made up of repeating units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues." []
synonym: "Neisseria meningitidis group W-135 polysaccharide" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:]
synonym: "[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n" RELATED [ChEBI:]
synonym: "N. meningitidis group W-135 polysaccharide" RELATED [ChEBI:]
synonym: "meningococcal polysaccharide W-135" RELATED [ChEBI:]
synonym: "(C17H27NO13)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62333
name: [4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n
def: "A polysaccharide composed of a repeating disaccharide unit, consisting of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid and 2,3-diacetamido-2,3-dideoxy-L-guluronic acid in an alternating linear sequence, joined by (1->4)-glycosidic linkages." []
synonym: "[->4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n" RELATED [ChEBI:]
synonym: "(C20H28N4O12)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62337
name: [3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n
def: "A polysaccharide composed of repeating disaccharide units, consisting of (1->3)-linked residues of 2,4-diacetamido-2,4-dideoxy-beta-D-quinovose (2,4-diacetamido-2,4,6-trideoxy-beta-D-glucose, bacillosamine) and 2-acetimidoylamino-2-deoxy-beta-D-glucuronic acid." []
synonym: "[->3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n" RELATED [ChEBI:]
synonym: "(C18H28N4O9)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62560
name: [4)-D-GlcpA-(1->4)-D-GlcpNAc-(1->]n
def: "A polysaccharide composed of a backbone of repeating D-glucuronosyl-(1->4)-N-acetyl-D-glucosamine units joined by (1->4)-linkages." []
synonym: "[4)-D-GlcA-(1->4)-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "(C15H23NO10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62853
name: [3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->]n
def: "A polysaccharide composed of a backbone of repeating alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl units, joined by (1->3)-linkages." []
synonym: "[3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->]n" RELATED [ChEBI:]
synonym: "[3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->]n" RELATED [ChEBI:]
synonym: "C12H20O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62991
name: S. flexneri serotype X O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to Glc." []
synonym: "Shigella flexneri serotype X O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:]
synonym: "(C32H53NO22)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62992
name: S. flexneri serotype 5b O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to the first Glc." []
synonym: "Shigella flexneri serotype 5b O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:]
synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "(C38H63NO27)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:62993
name: S. flexneri serotype 3a O-specific polysaccharide
def: "A polysaccharide antigen composed of a backbone of repeating alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-2-O-Ac-alpha-L-Rha-(1->3)-beta-D-GlcNAc units that are connected via beta-(1->2)-linkages between the GlcNAc and the Rha residue adjacent to Glc." []
synonym: "[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-2-O-Ac-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n" RELATED [ChEBI:]
synonym: "Shigella flexneri serotype 3a O-specific polysaccharide" RELATED [ChEBI:]
synonym: "[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-2-O-Ac-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n" RELATED [ChEBI:]
synonym: "(C34H55NO23)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:63136
name: [6)-alpha-D-Glcp-(1->4)-alpha-D-Neup5,7Ac2-(2->]n
def: "A polysaccharide that consists of a backbone of alpha-D-glucosyl-(1->4)-5,7-diacetyl-alpha-D-neuraminosyl repeating units, joined together by glycosidic linkages between position 2 of the diacetylneuraminosyl residues and position 6 of the glucosyl residues. The depicted structure is representative and shows the repeating unit, which is variably O-acylated at the 7-position of the neuraminosyl residues." []
synonym: "[6)-alpha-D-glucosyl-(1->4)-5,7-diacetyl-alpha-D-neuraminosyl-(2->]n" RELATED [ChEBI:]
synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-Neu5,7Ac2-(2->]n" RELATED [ChEBI:]
synonym: "C19H29NO14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:22506
name: aminoglycan
synonym: "aminoglycans" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:18085
name: glycosaminoglycan
alt_id: CHEBI:14361
alt_id: CHEBI:24398
alt_id: CHEBI:5495
def: "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues." []
synonym: "glycosaminoglycan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glykosaminoglykan" RELATED [ChEBI:]
synonym: "glicosaminoglicano" RELATED [IUPAC:]
synonym: "glycosaminoglycane" RELATED [IUPAC:]
synonym: "glycosaminoglycan" EXACT [UniProt:]
synonym: "glycosaminoglycans" RELATED [ChEBI:]
synonym: "Glycosaminoglycan" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22506

[Term]
id: CHEBI:37395
name: mucopolysaccharide
alt_id: CHEBI:7011
alt_id: CHEBI:25425
def: "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid." []
synonym: "mucopolisacaridos" RELATED [IUPAC:]
synonym: "mucopolisacarido" RELATED [ChEBI:]
synonym: "mucopolysaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mucopolysaccharid" RELATED [ChEBI:]
synonym: "Mukopolysaccharid" RELATED [ChEBI:]
synonym: "Mucopolysaccharide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:18085

[Term]
id: CHEBI:16336
name: hyaluronic acid
alt_id: CHEBI:5772
alt_id: CHEBI:24622
alt_id: CHEBI:24623
alt_id: CHEBI:14412
synonym: "acide hyaluronique" RELATED [ChEBI:]
synonym: "Hyaluronsaeure" RELATED [ChEBI:]
synonym: "acido hialuronico" RELATED [ChEBI:]
synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" RELATED [ChEBI:]
synonym: "Hyaluronic acid" EXACT [KEGG COMPOUND:]
synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" RELATED [KEGG COMPOUND:]
synonym: "hyaluronan" RELATED [ChEBI:]
synonym: "hyaluronate" RELATED [UniProt:]
synonym: "(C14H21NO12)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37395

[Term]
id: CHEBI:4439
name: dermatan
def: "A mucopolysaccharide consisting of repeating beta-(1->4)-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." []
synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:]
synonym: "Dermatan" EXACT [KEGG COMPOUND:]
synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37395
relationship: is_conjugate_acid_of CHEBI:60059

[Term]
id: CHEBI:16137
name: chondroitin D-glucuronate
alt_id: CHEBI:23221
alt_id: CHEBI:13992
alt_id: CHEBI:13989
alt_id: CHEBI:3673
def: "A mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units." []
synonym: "Chondroitin-D-glucuronate" RELATED [KEGG COMPOUND:]
synonym: "Chondroitin" RELATED [KEGG COMPOUND:]
synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37395
relationship: is_conjugate_acid_of CHEBI:57652

[Term]
id: CHEBI:8005
name: peptidoglycan
def: "A glycosaminoglycan formed by alternating residues of D-glucosamine and either muramic acid {2-amino-3-O-[(S)-1-carboxyethyl]-2-deoxy-D-glucose} or L-talosaminuronic acid (2-amino-2-deoxy-L-taluronic acid), which are usually N-acetylated or N-glycoloylated. The carboxyl group of the muramic acid is commonly substituted by a peptide containing residues of both L- and D-amino acids, whereas that of L-talosaminuronic acid is substituted by a peptide consisting of L-amino acids only." []
synonym: "Peptideglycan" RELATED [KEGG COMPOUND:]
synonym: "Peptidoglycan" EXACT [KEGG COMPOUND:]
synonym: "Murein" RELATED [KEGG COMPOUND:]
synonym: "Mucopeptide" RELATED [KEGG COMPOUND:]
synonym: "peptidoglycan" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:18085

[Term]
id: CHEBI:61082
name: lipid-linked peptidoglycan
def: "A peptidoglycan with a phosphate linkage to a lipid." []
synonym: "lipid-linked peptidoglycans" RELATED [ChEBI:]
is_a: CHEBI:8005

[Term]
id: CHEBI:49236
name: glucosaminoglycan
synonym: "glucosaminoglycan" EXACT [ChEBI:]
synonym: "glucosaminoglycans" RELATED [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:24500
name: heparan
synonym: "heparans" RELATED [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:24495
name: heparan alpha-D-glucosaminide
synonym: "heparan alpha-D-glucosaminide" EXACT [ChEBI:]
synonym: "heparan alpha-D-glucosaminides" RELATED [ChEBI:]
is_a: CHEBI:35373
is_a: CHEBI:24500

[Term]
id: CHEBI:29057
name: keratan
alt_id: CHEBI:24954
alt_id: CHEBI:14490
is_a: CHEBI:18085

[Term]
id: CHEBI:16491
name: D-galactosylglycosaminoglycan
alt_id: CHEBI:4152
alt_id: CHEBI:20974
alt_id: CHEBI:12951
is_a: CHEBI:18085

[Term]
id: CHEBI:24158
name: galactosaminoglycan
synonym: "galactosaminoglycans" RELATED [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:16972
name: D-galactosaminoglycan
alt_id: CHEBI:12935
alt_id: CHEBI:4138
alt_id: CHEBI:20955
is_a: CHEBI:24158

[Term]
id: CHEBI:16186
name: N-acetyl-D-galactosaminoglycan
alt_id: CHEBI:7114
alt_id: CHEBI:21506
alt_id: CHEBI:12554
is_a: CHEBI:24158

[Term]
id: CHEBI:27946
name: poly(D-galactosamine)
alt_id: CHEBI:8289
alt_id: CHEBI:26168
is_a: CHEBI:22506

[Term]
id: CHEBI:26174
name: poly(N-acetyllactosamine)
def: "An aminoglycan composed of a backbone of N-acetyllactosamine repeating units that are joined to each other via beta-(1->3)-linkages." []
synonym: "i-Antigen" RELATED [ChEBI:]
synonym: "(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc]n" RELATED [ChEBI:]
synonym: "(C14H23NO11)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22506

[Term]
id: CHEBI:17029
name: chitin
alt_id: CHEBI:13962
alt_id: CHEBI:23099
alt_id: CHEBI:3596
def: "An aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues." []
synonym: "chitin" EXACT [IUPAC:]
synonym: "[4)-beta-D-GlcpNAc(1->]n" RELATED [IUPAC:]
synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "chitin" EXACT [UniProt:]
synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [KEGG COMPOUND:]
synonym: "Chitin" EXACT [KEGG COMPOUND:]
synonym: "C16H28N2O11.(C8H13NO5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZZVUHWLNMNWLW-VFCSDQTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22506
is_a: CHEBI:21638

[Term]
id: CHEBI:26206
name: polysialic acid
def: "Polymers of sialic acid and derivatives. The degree of polymerization is 8 to 200 Sia residues." []
synonym: "polysialic acids" RELATED [ChEBI:]
is_a: CHEBI:22506

[Term]
id: CHEBI:23362
name: colominic acid
is_a: CHEBI:26206

[Term]
id: CHEBI:29018
name: colominic acid (non-reducing N- or O-acylneuraminyl residue)
alt_id: CHEBI:3824
alt_id: CHEBI:23361
is_a: CHEBI:23362

[Term]
id: CHEBI:8324
name: polysialic acid acetylated at O-9
def: "A polysialic acid compound having an O-acetyl group at the 9-position of each repeating unit." []
synonym: "Polysialic acid acetylated at O-9" EXACT [KEGG COMPOUND:]
synonym: "OR(C11H14NO8R3)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:26206

[Term]
id: CHEBI:16261
name: chitosan
alt_id: CHEBI:3599
alt_id: CHEBI:13964
def: "An aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues." []
synonym: "Deacetylchitin" RELATED [ChemIDplus:]
synonym: "[4)-beta-D-GlcpN(1->]n" RELATED [IUPAC:]
synonym: "poliglusam" RELATED INN [ChemIDplus:]
synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-1,4-Poly-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "Chitosan" EXACT [KEGG COMPOUND:]
synonym: "C12H24N2O9.(C6H11NO4)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22506
relationship: is_conjugate_base_of CHEBI:57704

[Term]
id: CHEBI:59342
name: Brucella sp. O-PS A-antigen
def: "An aminoglycan composed of repeating 4,6-dideoxy-4-formamido-D-mannopyranose units joined by alpha-(1->2)-linkages." []
synonym: "poly[alpha-(1->2)-4,6-dideoxy-4-formamido-D-mannopyranose]" RELATED [ChEBI:]
synonym: "Brucella species O-PS A-antigen" RELATED [ChEBI:]
synonym: "C14H22N2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22506

[Term]
id: CHEBI:24034
name: feruloyl-polysaccharides
is_a: CHEBI:18154

[Term]
id: CHEBI:24174
name: galacturonan
synonym: "galacturonans" RELATED [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:17309
name: pectin
alt_id: CHEBI:7946
alt_id: CHEBI:14741
alt_id: CHEBI:26180
def: "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxyl groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts." []
synonym: "Pektin" RELATED [ChEBI:]
synonym: "pectic substance" RELATED [ChEBI:]
synonym: "Pektine" RELATED [ChEBI:]
synonym: "pectines" RELATED [ChEBI:]
synonym: "pectins" RELATED [ChEBI:]
synonym: "pectine" RELATED [ChEBI:]
synonym: "pectina" RELATED [ChEBI:]
synonym: "pectinas" RELATED [ChEBI:]
synonym: "poly[(1->4)-alpha-D-GalpA]" RELATED [ChEBI:]
synonym: "Poly(1,4-alpha-D-galacturonide)" RELATED [KEGG COMPOUND:]
synonym: "Pectin" EXACT [KEGG COMPOUND:]
synonym: "pectin" EXACT [UniProt:]
synonym: "(C6H8O6)n" RELATED FORMULA [ChEBI:]
synonym: "(C26H36O23)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24174

[Term]
id: CHEBI:59515
name: [3)-3-O-Ac-alpha-D-GalpANAc(1->]n
def: "A linear homopolymer of (1->4)-alpha-D-GalpANAc, variably O-acetylated at the 3-position." []
synonym: "Carbohydrate fragment Vi" RELATED [ChEBI:]
synonym: "Salmonella typhi capsular polysaccharide" RELATED [ChEBI:]
synonym: "poly[(1->4)-3-O-Ac-alpha-D-GalpANAc]" RELATED [ChEBI:]
synonym: "C18H24N2O13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24174

[Term]
id: CHEBI:59516
name: O-acetylated pectin
def: "A homopolymer obtained via O-acetylation of pectin to achieve about 1.6 mol of O-acetyl per mol of GalA, implying that approximately 60% of the GalA is diacetylated." []
synonym: "poly[(1->4)-2,3-di-O-Ac-alpha-D-GalpA]" RELATED [ChEBI:]
synonym: "OAcPec" RELATED [ChEBI:]
is_a: CHEBI:24174

[Term]
id: CHEBI:26543
name: rhamnogalacturonan
is_a: CHEBI:24174

[Term]
id: CHEBI:60174
name: rhamnogalacturonan I
def: "A family of polysaccharides that all contain a linear backbone composed of repeating units of the disaccharide alpha-D-GalpA-(l->2)-alpha-L-Rhap joined by alpha-(1->4) linkages." []
synonym: "RG-I" RELATED [SUBMITTER:]
synonym: "[(->4)-alpha-D-GalpA-(l->2)-alpha-L-Rhap(1->)]n" RELATED [ChEBI:]
synonym: "C12H18O11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26543

[Term]
id: CHEBI:27343
name: xylogalacturonan
is_a: CHEBI:24174

[Term]
id: CHEBI:35576
name: polygalacturonic acid_tomerge
alt_id: CHEBI:26182
alt_id: CHEBI:24614
relationship: is_conjugate_acid_of CHEBI:17788
is_a: CHEBI:24174

[Term]
id: CHEBI:21068
name: D-polygalacturonic acid
is_a: CHEBI:35576

[Term]
id: CHEBI:25860
name: polygalacturonates
synonym: "pectates" RELATED [ChEBI:]
is_a: CHEBI:24174

[Term]
id: CHEBI:22987
name: calcium pectate
is_a: CHEBI:25860

[Term]
id: CHEBI:28569
name: quinidine polygalacturonate
alt_id: CHEBI:26496
alt_id: CHEBI:8721
is_a: CHEBI:25860

[Term]
id: CHEBI:17788
name: polygalacturonate
alt_id: CHEBI:7945
alt_id: CHEBI:25859
alt_id: CHEBI:26181
alt_id: CHEBI:14740
is_a: CHEBI:25860
relationship: is_conjugate_base_of CHEBI:35576

[Term]
id: CHEBI:60190
name: homogalacturonan
def: "A pectidic polymer, characterized by a backbone of 1,4-linked alpha-D-GalpA residues that can be methyl-esterified at C-6 and carry acetyl groups on O-2 and O-3." []
synonym: "C17H22O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24174

[Term]
id: CHEBI:60176
name: apiogalacteronin
def: "A pectic compound characterized by a backbone of alpha-(1->4)-linked D-galacturonic acid residues substituted with apiose and apiobiose (D-apiofuranosyl-beta-(1->3)-D-apiose) side chains via O-2 or O-3 links. These are represented by R groups in the structure." []
is_a: CHEBI:24174

[Term]
id: CHEBI:60191
name: rhamnogalacturonan II
def: "A low molecular mass (5 - 10Kd) pectic polysaccharide with a backbone of at least eight 1,4-linked alpha-D-GalpA residues. Two structurally distinct disaccharides are attached to C-3 of the backbone and two structurally distinct oligosaccharides are attached to C-2 of the backbone. These are represented by R groups." []
synonym: "RG-II" RELATED [SUBMITTER:]
is_a: CHEBI:24174

[Term]
id: CHEBI:30049
name: teichoic acid
alt_id: CHEBI:26866
alt_id: CHEBI:9431
def: "Bacterial polysaccharides of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes." []
synonym: "TAs" RELATED [ChEBI:]
synonym: "teichoic acids" RELATED [ChEBI:]
synonym: "teichoic acid" EXACT [UniProt:]
is_a: CHEBI:18154

[Term]
id: CHEBI:28640
name: lipoteichoic acid
alt_id: CHEBI:25063
alt_id: CHEBI:6496
def: "A teichoic acid which is covalently bound to a lipid." []
is_a: CHEBI:30049

[Term]
id: CHEBI:28550
name: D-alanyllipoteichoic acid
alt_id: CHEBI:4090
alt_id: CHEBI:20896
is_a: CHEBI:28640

[Term]
id: CHEBI:25713
name: organosilicon compound
def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." []
synonym: "silicoorganic compounds" RELATED [ChEBI:]
synonym: "organosilicon compounds" RELATED [ChEBI:]
synonym: "organosilicon compound" EXACT [ChEBI:]
is_a: CHEBI:26677
is_a: CHEBI:50860

[Term]
id: CHEBI:25640
name: octamethylcyclotetrasiloxane
def: "A cyclosiloxane that has formula C8H24O4Si4." []
synonym: "cyclic dimethylsiloxane tetramer" RELATED [ChemIDplus:]
synonym: "Octamethylcyclotetrasiloxane" EXACT [ChemIDplus:]
synonym: "Oktamethylzyklotetrasiloxan" RELATED [ChEBI:]
synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane" RELATED [IUPAC:]
synonym: "C8H24O4Si4" RELATED FORMULA [ChEBI:]
synonym: "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMMGMWAXVFQUOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25713
relationship: has_parent_hydride CHEBI:48145
is_a: CHEBI:48144

[Term]
id: CHEBI:26673
name: organosilanediol
is_a: CHEBI:25713
is_a: CHEBI:46890

[Term]
id: CHEBI:23816
name: dimethylsilanediol
def: "An organosilanediol that has formula C2H8O2Si." []
synonym: "(CH3)2Si(OH)2" RELATED [IUPAC:]
synonym: "Si(OH)2Me2" RELATED [ChEBI:]
synonym: "dimethylsilanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8O2Si" RELATED FORMULA [ChEBI:]
synonym: "C[Si](C)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCLIHDJZGPCUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26673

[Term]
id: CHEBI:24096
name: dihydroxy(methyl)silanecarbaldehyde
def: "An organosilanediol that has formula C2H6O3Si." []
synonym: "dihydroxy(methyl)silanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "formylmethylsilanediol" RELATED [UM-BBD:]
synonym: "C2H6O3Si" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[Si](C)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHHPRNWPVSICIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26673

[Term]
id: CHEBI:24720
name: (hydroxymethyl)(methyl)silanediol
def: "An organosilanediol that has formula C2H8O3Si." []
synonym: "(hydroxymethyl)(methyl)silanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8O3Si" RELATED FORMULA [ChEBI:]
synonym: "C[Si](O)(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDZZBNDDWHASBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26673

[Term]
id: CHEBI:26674
name: organosilanetriol
is_a: CHEBI:25713
is_a: CHEBI:46890

[Term]
id: CHEBI:24098
name: trihydroxysilanecarbaldehyde
def: "An organosilanetriol that has formula CH4O4Si." []
synonym: "trihydroxysilanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "formylsilanetriol" RELATED [UM-BBD:]
synonym: "CH4O4Si" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[Si](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4O4Si/c2-1-6(3,4)5/h1,3-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPYKMADCACQCMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26674

[Term]
id: CHEBI:24725
name: (hydroxymethyl)silanetriol
def: "An organosilanetriol that has formula CH6O4Si." []
synonym: "hydroxymethylsilanetriol" RELATED [UM-BBD:]
synonym: "(hydroxymethyl)silanetriol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6O4Si" RELATED FORMULA [ChEBI:]
synonym: "OC[Si](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJBXXAZBWHWHER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26674

[Term]
id: CHEBI:25342
name: methylsilanetriol
def: "An organosilanetriol that has formula CH6O3Si." []
synonym: "methyltrihydroxysilane" RELATED [ChemIDplus:]
synonym: "trihydroxymethylsilane" RELATED [ChemIDplus:]
synonym: "methylsilanetriol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6O3Si" RELATED FORMULA [ChEBI:]
synonym: "C[Si](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6O3Si/c1-5(2,3)4/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJBHFQKJEBGFNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26674

[Term]
id: CHEBI:48788
name: ethyl(trimethyl)silane
alt_id: CHEBI:37170
alt_id: CHEBI:48787
def: "An organosilicon compound that has formula C5H14Si." []
synonym: "trimethylethylsilane" RELATED [NIST Chemistry WebBook:]
synonym: "SiEtMe3" RELATED [ChEBI:]
synonym: "ethyltrimethylsilane" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl(trimethyl)silane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ETHYL-TRIMETHYL-SILANE" RELATED [PDBeChem:]
synonym: "C5H14Si" RELATED FORMULA [ChEBI:]
synonym: "CC[Si](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAJDOBPPOAZSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25713

[Term]
id: CHEBI:29390
name: silicon carbide
def: "An organosilicon compound that has formula CSi." []
synonym: "[SiC]" RELATED [IUPAC:]
synonym: "Siliciumcarbid" RELATED [ChEBI:]
synonym: "carborundum" RELATED [NIST Chemistry WebBook:]
synonym: "silicon monocarbide" RELATED [NIST Chemistry WebBook:]
synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiC" RELATED [IUPAC:]
synonym: "Siliziumkarbid" RELATED [ChEBI:]
synonym: "silicon(IV) carbide" RELATED [NIST Chemistry WebBook:]
synonym: "silicon carbide" EXACT [IUPAC:]
synonym: "CSi" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[Si+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CSi/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBMJWWWQQXIZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25713

[Term]
id: CHEBI:48150
name: organosiloxane
def: "A siloxane where Si is substituted with organyl groups." []
is_a: CHEBI:25713
is_a: CHEBI:48138

[Term]
id: CHEBI:48140
name: silicone macromolecule
def: "Macromolecular or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H)." []
synonym: "polysiloxanes" RELATED [ChEBI:]
synonym: "silicones" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicones" RELATED [ChEBI:]
synonym: "Silikon" RELATED [ChEBI:]
synonym: "silicone" RELATED [ChEBI:]
synonym: "polymerised siloxanes" RELATED [ChEBI:]
synonym: "polysiloxane" RELATED [ChemIDplus:]
synonym: "organosiloxanes" RELATED [ChEBI:]
is_a: CHEBI:48150
is_a: CHEBI:59830

[Term]
id: CHEBI:48137
name: polydimethylsiloxane macromolecule
def: "A fully methylated siloxane macromolecule." []
synonym: "polydimethylsiloxane" RELATED [ChEBI:]
synonym: "polydimethylsiloxanes" RELATED [ChEBI:]
synonym: "(C2H6OSi)nR2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:31498
name: dimethicone macromolecule
def: "A polydimethylsiloxane macromolecule, composed of dimethylsiloxane repeating units." []
synonym: "PDMS" RELATED [ChEBI:]
synonym: "dimeticona" RELATED INN [ChemIDplus:]
synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChemIDplus:]
synonym: "dimethylpolysiloxane" RELATED [ChemIDplus:]
synonym: "Dimethicone 350" RELATED [ChemIDplus:]
synonym: "poly(dimethylsiloxane)" RELATED [ChEBI:]
synonym: "dimeticonum" RELATED INN [ChemIDplus:]
synonym: "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))" RELATED [ChemIDplus:]
synonym: "polydimethylsiloxane" RELATED [ChEBI:]
synonym: "dimeticone" RELATED INN [ChEBI:]
synonym: "Sentry Dimethicone" RELATED BRAND_NAME [ChemIDplus:]
synonym: "dimethicone" RELATED [ChEBI:]
synonym: "Dimethicone" RELATED [ChemIDplus:]
synonym: "C8H24O2Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQXSVUQTKDNFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48137

[Term]
id: CHEBI:61468
name: dimethicone polymer
def: "A polydimethylsiloxane polymer, composed of dimethicone macromolecules." []
synonym: "PDMS" RELATED [ChEBI:]
synonym: "Dimethicone 350" RELATED [ChEBI:]
synonym: "Dimeticone" RELATED [ChEBI:]
synonym: "poly(dimethylsiloxane)" RELATED [ChEBI:]
synonym: "dimeticonum" RELATED [ChEBI:]
synonym: "polydimethylsiloxane" RELATED [ChEBI:]
synonym: "dimeticona" RELATED [ChEBI:]
synonym: "dimethylpolysiloxane" RELATED [ChEBI:]
synonym: "Dimethicone" RELATED [ChEBI:]
synonym: "dimethicone" RELATED [ChEBI:]
synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChEBI:]
synonym: "dimeticone" RELATED [ChEBI:]
is_a: CHEBI:61466

[Term]
id: CHEBI:61466
name: polydimethylsiloxane polymer
def: "A silicone polymer, composed of polydimethylsiloxane macromolecules." []
synonym: "polydimethylsiloxane" RELATED [ChEBI:]
synonym: "polydimethylsiloxanes" RELATED [ChEBI:]
is_a: CHEBI:61459

[Term]
id: CHEBI:53334
name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] macromolecule
def: "A copolymer macromolecule composed of dimethylsiloxane and 3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane units." []
synonym: "poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]" RELATED [ChEBI:]
synonym: "PDMSHEPMS" RELATED [SUBMITTER:]
synonym: "(C2H6OSi)m.(C8H18O4Si)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53310
is_a: CHEBI:48140

[Term]
id: CHEBI:61465
name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] polymer
def: "A silicone copolymer, composed of poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] macromolecules." []
synonym: "poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]" RELATED [ChEBI:]
synonym: "PDMSHEPMS" RELATED [ChEBI:]
is_a: CHEBI:61459
is_a: CHEBI:60804

[Term]
id: CHEBI:53565
name: poly[(mercaptopropyl)methylsiloxane] macromolecule
def: "A macromolecule composed of repeating methyl(3-sulfanylpropyl)siloxane units." []
synonym: "PMMS" RELATED [SUBMITTER:]
synonym: "poly[(mercaptopropyl)methylsiloxane]" RELATED [ChEBI:]
synonym: "poly{[methyl(3-sulfanylpropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(3-mercaptopropyl)methylsiloxane]" RELATED [SUBMITTER:]
synonym: "(C4H10OSSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:61461
name: poly[(mercaptopropyl)methylsiloxane] polymer
def: "A silicone polymer, composed of poly[(mercaptopropyl)methylsiloxane] macromolecules." []
synonym: "PMMS" RELATED [ChEBI:]
synonym: "poly[(mercaptopropyl)methylsiloxane]" RELATED [ChEBI:]
synonym: "poly[(3-mercaptopropyl)methylsiloxane]" RELATED [ChEBI:]
is_a: CHEBI:61459
is_a: CHEBI:60029

[Term]
id: CHEBI:53333
name: poly[methyl(3,3,3-trifluoropropyl)siloxane] macromolecule
def: "A macromolecule composed of repeating methyl(3,3,3-trifluoropropyl)siloxane units." []
synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" RELATED [SUBMITTER:]
synonym: "poly[methyl(3,3,3-trifluoropropyl)siloxane]" RELATED [ChEBI:]
synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" RELATED [SUBMITTER:]
synonym: "poly{[methyl(3,3,3-trifluoropropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" RELATED [SUBMITTER:]
synonym: "PMTFPS" RELATED [SUBMITTER:]
synonym: "(C4H7F3OSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:61464
name: poly[methyl(3,3,3-trifluoropropyl)siloxane] polymer
def: "A silicone polymer, composed of poly[methyl(3,3,3-trifluoropropyl)siloxane] macromolecules." []
synonym: "PMTFPS" RELATED [ChEBI:]
synonym: "poly[methyl(3,3,3-trifluoropropyl)siloxane]" RELATED [ChEBI:]
synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" RELATED [ChEBI:]
synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" RELATED [ChEBI:]
synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" RELATED [ChEBI:]
is_a: CHEBI:61459
is_a: CHEBI:60029

[Term]
id: CHEBI:61459
name: silicone polymer
def: "A polysiloxane polymer, composed of silicone macromolecules." []
synonym: "polysiloxanes" RELATED [ChEBI:]
synonym: "silicones" RELATED [ChEBI:]
synonym: "polymerised siloxanes" RELATED [ChEBI:]
synonym: "polysiloxane" RELATED [ChEBI:]
synonym: "Silikon" RELATED [ChEBI:]
synonym: "silicone" RELATED [ChEBI:]
synonym: "organosiloxanes" RELATED [ChEBI:]
is_a: CHEBI:61458

[Term]
id: CHEBI:34061
name: 1,3-diphenyltetramethyldisiloxane
def: "An organosiloxane that has formula C16H22OSi2." []
synonym: "bis(phenyldimethylsilyl)oxide" RELATED [NIST Chemistry WebBook:]
synonym: "sym-tetramethyl-diphenyl-disiloxane" RELATED [NIST Chemistry WebBook:]
synonym: "bis(dimethylphenylsilyl)oxide" RELATED [ChemIDplus:]
synonym: "1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane" RELATED [KEGG COMPOUND:]
synonym: "1,3-Diphenyltetramethyldisiloxane" EXACT [KEGG COMPOUND:]
synonym: "tetramethyl-1,3-diphenyldisiloxane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,3,3-tetramethyl-1,3-diphenyldisiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-diphenyl-1,1,3,3-tetramethyldisiloxane" RELATED [NIST Chemistry WebBook:]
synonym: "bis(dimethylphenylsilyl)ether" RELATED [ChemIDplus:]
synonym: "C16H22OSi2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQJPWWLJDNCSCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48150

[Term]
id: CHEBI:34058
name: 1,3-dibenzyltetramethyldisiloxane
def: "An organosiloxane that has formula C18H26OSi2." []
synonym: "1,1,3,3-tetramethyl-1,3-bis(phenylmethyl)disiloxane" RELATED [ChemIDplus:]
synonym: "1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Dibenzyltetramethyldisiloxane" EXACT [KEGG COMPOUND:]
synonym: "C18H26OSi2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOZICAJUSHUZLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48150

[Term]
id: CHEBI:53683
name: poly(silane) macromolecules
def: "A macromolecule containing exclusively silicon atoms in the backbone." []
synonym: "polysilane" RELATED [SUBMITTER:]
synonym: "polysilanes" RELATED [SUBMITTER:]
synonym: "poly(silane)s" RELATED [SUBMITTER:]
synonym: "poly(silane)" RELATED [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:25713

[Term]
id: CHEBI:53684
name: poly(dimethylsilanediyl) macromolecule
def: "A macromolecule composed of repeating dimethylsilane units." []
synonym: "polydimethylsilane" RELATED [SUBMITTER:]
synonym: "poly(dimethylsilanediyl)" RELATED [ChEBI:]
synonym: "poly(dimethylsilane)" RELATED [SUBMITTER:]
synonym: "(C2H6Si)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53683

[Term]
id: CHEBI:61424
name: poly(dimethylsilanediyl) polymer
def: "A poly(silane) polymer, composed of poly(dimethylsilanediyl) macromolecules." []
synonym: "poly(dimethylsilane)" RELATED [ChEBI:]
synonym: "polydimethylsilane" RELATED [ChEBI:]
synonym: "poly(dimethylsilanediyl)" RELATED [ChEBI:]
is_a: CHEBI:61423

[Term]
id: CHEBI:61423
name: poly(silane) polymer
def: "A polymer, composed of poly(silane) macrmolecules." []
synonym: "polysilane" RELATED [ChEBI:]
synonym: "polysilanes" RELATED [ChEBI:]
synonym: "poly(silane)s" RELATED [ChEBI:]
synonym: "poly(silane)" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:59555
name: trans-4-(dimethylphenylsilyl)-N-methylpiperidine-N-oxide
def: "A piperidine-N-oxide having an dimethylphenylsilyl substituent at the 4-position." []
synonym: "trans-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23NOSi" RELATED FORMULA [ChEBI:]
synonym: "C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDJXTRKZEHHECC-GASCZTMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48724
is_a: CHEBI:25713

[Term]
id: CHEBI:63300
name: osmoregulated periplasmic glucan
def: "A branched glucan of 5 to 40 glucosyl residues found in the Gram-negative bacterial envelope. Can substituted by non-sugar moieties, such as phos- phoglycerol, phosphoethanolamine, phosphocholine, acetyl, succinyl and methylmalonyl. Osmoregulated periplasmic glucans show distinct structural diversity in their glucose backbones depending on the species they are produced by." []
synonym: "OPGs" RELATED [SUBMITTER:]
synonym: "periplasmic glucans" RELATED [SUBMITTER:]
is_a: CHEBI:50860

[Term]
id: CHEBI:63306
name: dTDP-D-desosamine(1-)
def: "Compound at pH 7.3. Needed for EC 2.4.1.277. Related to CHEBI:27948 and CHEBI:63202" []
synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose" RELATED [UniProt:]
synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose" RELATED [SUBMITTER:]
synonym: "[empty]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:25707
name: organometallic compound
def: "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." []
synonym: "metalloorganic compounds" RELATED [ChEBI:]
synonym: "organometallics" RELATED [ChEBI:]
synonym: "metalloorganics" RELATED [ChEBI:]
synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "metalorganic compounds" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:25706
name: organomercury compound
def: "A compound containing at least one carbon-mercury bond." []
synonym: "organomercury compounds" RELATED [ChEBI:]
is_a: CHEBI:25196
is_a: CHEBI:25707

[Term]
id: CHEBI:33255
name: alkylmercury compound
alt_id: CHEBI:2589
alt_id: CHEBI:22336
synonym: "alkylmercury compounds" RELATED [ChEBI:]
synonym: "alkylmercury" RELATED [UniProt:]
synonym: "Alkylmercury" RELATED [KEGG COMPOUND:]
synonym: "HgR" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25706

[Term]
id: CHEBI:33214
name: ethylmercurithiosalicylic acid
def: "An alkylmercury compound that has formula C9H10HgO2S." []
synonym: "[(o-carboxyphenyl)thio]ethylmercury" RELATED [ChEBI:]
synonym: "[(2-carboxyphenyl)sulfanyl](ethyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" RELATED [PDBeChem:]
synonym: "2-(ethylmercuriothio)benzoic acid" RELATED [ChemIDplus:]
synonym: "C9H10HgO2S" RELATED FORMULA [ChEBI:]
synonym: "CC[Hg]Sc1ccccc1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33255
relationship: is_conjugate_acid_of CHEBI:33215

[Term]
id: CHEBI:33204
name: ethylmercury(1+)
def: "An alkylmercury compound that has formula C2H5Hg." []
synonym: "ethylmercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HgEt](+)" RELATED [IUPAC:]
synonym: "ETHYL MERCURY ION" RELATED [PDBeChem:]
synonym: "C2H5Hg" RELATED FORMULA [ChEBI:]
synonym: "CC[Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJOUBOKSWBMNGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33255

[Term]
id: CHEBI:25322
name: methylmercury compound
is_a: CHEBI:33255

[Term]
id: CHEBI:30786
name: dimethylmercury
def: "A methylmercury compound that has formula C2H6Hg." []
synonym: "[HgMe2]" RELATED [MolBase:]
synonym: "dimethylmercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl mercury" RELATED [ChemIDplus:]
synonym: "C2H6Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CH3.Hg/h2*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATZBPOVXVPIOMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25322

[Term]
id: CHEBI:49747
name: methylmercury(1+)
alt_id: CHEBI:30784
alt_id: CHEBI:49745
def: "A methylmercury compound that has formula CH3Hg." []
synonym: "methylmercury(II) cation" RELATED [ChemIDplus:]
synonym: "methylmercury(II)" RELATED [IUPAC:]
synonym: "CH3Hg(+)" RELATED [IUPAC:]
synonym: "[HgCH3](+)" RELATED [IUPAC:]
synonym: "[HgMe](+)" RELATED [IUPAC:]
synonym: "Methylmercury II" RELATED [ChemIDplus:]
synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "monomethylmercury cation" RELATED [ChemIDplus:]
synonym: "methylmercury ion(1+)" RELATED [ChemIDplus:]
synonym: "METHYL MERCURY ION" RELATED [PDBeChem:]
synonym: "CH3Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3.Hg/h1H3;/q;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBUXSCUEGJMZAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25322

[Term]
id: CHEBI:30785
name: methylmercury(.)
def: "A methylmercury compound that has formula CH3Hg." []
synonym: "monomethylmercury" RELATED [ChemIDplus:]
synonym: "methylmercury" RELATED [IUPAC:]
synonym: "methylmercury(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3Hg(.)" RELATED [IUPAC:]
synonym: "CH3Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3.Hg/h1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJWSNOOGIUMOEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25322

[Term]
id: CHEBI:28216
name: methylmercury chloride
alt_id: CHEBI:25321
alt_id: CHEBI:6883
def: "A chlorine molecular entity that has formula CH3ClHg." []
synonym: "MeHgCl" RELATED [ChEBI:]
synonym: "methylmercuric chloride" RELATED [ChemIDplus:]
synonym: "[HgClMe]" RELATED [ChEBI:]
synonym: "monomethylmercury chloride" RELATED [NIST Chemistry WebBook:]
synonym: "CH3HgCl" RELATED [NIST Chemistry WebBook:]
synonym: "chloro(methyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury methyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "chloromethylmercury" RELATED [NIST Chemistry WebBook:]
synonym: "Methylmercury chloride" EXACT [KEGG COMPOUND:]
synonym: "CH3ClHg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BABMCXWQNSQAOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561
is_a: CHEBI:23117

[Term]
id: CHEBI:22648
name: arylmercury compound
is_a: CHEBI:25706

[Term]
id: CHEBI:49819
name: phenylmercury(.)
alt_id: CHEBI:49818
alt_id: CHEBI:2865
def: "An arylmercury compound that has formula C6H5Hg." []
synonym: "PHENYLMERCURY" RELATED [PDBeChem:]
synonym: "HgPh(.)" RELATED [IUPAC:]
synonym: "phenylmercury(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCNLOVYDMCVNRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648

[Term]
id: CHEBI:30787
name: phenylmercury(1+)
def: "An arylmercury compound that has formula C6H5Hg." []
synonym: "phenylmercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HgPh](+)" RELATED [IUPAC:]
synonym: "Phenyl mercury(1+)" RELATED [ChemIDplus:]
synonym: "phenylmercury(II)" RELATED [IUPAC:]
synonym: "C6H5Hg" RELATED FORMULA [ChEBI:]
synonym: "[Hg+]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BODKAQWWZBLGOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648

[Term]
id: CHEBI:27684
name: phenylmercury acetate
alt_id: CHEBI:26000
alt_id: CHEBI:8101
def: "An arylmercury compound that has formula C8H8HgO2." []
synonym: "acetato(phenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl mercuric acetate" RELATED [ChemIDplus:]
synonym: "phenylmercuric acetate" RELATED [ChemIDplus:]
synonym: "phenylmercury(II) acetate" RELATED [ChemIDplus:]
synonym: "Phenylmercury acetate" EXACT [KEGG COMPOUND:]
synonym: "C8H8HgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[Hg]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEBWQGVWTUSTLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22648
is_a: CHEBI:22712

[Term]
id: CHEBI:39152
name: mercury difulminate
def: "An organomercury compound that has formula C2HgN2O2." []
synonym: "fulminic acid, mercury(2+) salt" RELATED [ChemIDplus:]
synonym: "mercury(II) fulminate" RELATED [ChemIDplus:]
synonym: "Hg(CNO)2" RELATED [ChEBI:]
synonym: "mercury difulminate" EXACT [ChemIDplus:]
synonym: "fulminic acid, mercury(II) salt" RELATED [ChemIDplus:]
synonym: "mercury fulminate" RELATED [ChemIDplus:]
synonym: "O-N#C-Hg-C#N-O" RELATED [ChEBI:]
synonym: "Quecksilber(II)-fulminat" RELATED [ChEBI:]
synonym: "fulminate of mercury" RELATED [ChemIDplus:]
synonym: "Knallquecksilber" RELATED [ChEBI:]
synonym: "bis[(oxidoazanylidyne)methyl]mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HgN2O2" RELATED FORMULA [ChEBI:]
synonym: "O=N#C[Hg]C#N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CNO.Hg/c2*1-2-3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHWLNQBTOIYJJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25706

[Term]
id: CHEBI:25717
name: organotin compound
synonym: "stannanes" RELATED [ChEBI:]
synonym: "organotin compounds" RELATED [ChEBI:]
is_a: CHEBI:27008
is_a: CHEBI:25707

[Term]
id: CHEBI:22966
name: butylstannane
def: "An organotin compound that has formula C4H12Sn." []
synonym: "butylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Sn(Bu)H3]" RELATED [ChEBI:]
synonym: "Sn(Bu)H3" RELATED [IUPAC:]
synonym: "Butyltin" RELATED [UM-BBD:]
synonym: "MBT" RELATED [UM-BBD:]
synonym: "C4H12Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAOSYNUKPVJLNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:22843
name: 1-stannylbutan-2-ol
def: "A 1-stannylbutan-2-ol carrying no other substituents on the tin atom." []
synonym: "beta-Hydroxybutyltin" RELATED [UM-BBD:]
synonym: "1-stannylbutan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12OSn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])CC(O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWLBXVNTGOKRDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:22966
is_a: CHEBI:61368

[Term]
id: CHEBI:30538
name: dimethylstannane
def: "An organotin compound that has formula C2H8Sn." []
synonym: "Dimethyltin dihydride" RELATED [NIST Chemistry WebBook:]
synonym: "[SnH2Me2]" RELATED [ChEBI:]
synonym: "SnH2Me2" RELATED [IUPAC:]
synonym: "dimethylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CH3.Sn.2H/h2*1H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXDJFNYEWKDJJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:27086
name: tributylstannane
def: "An organotin compound that has formula C12H28Sn." []
synonym: "TBT" RELATED [UM-BBD:]
synonym: "Tri-n-butyltin" RELATED [UM-BBD:]
synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Sn(Bu)3H]" RELATED [ChEBI:]
synonym: "SnBu3H" RELATED [IUPAC:]
synonym: "Tributyltin" RELATED [ChemIDplus:]
synonym: "Tri-n-butyltin hydride" RELATED [NIST Chemistry WebBook:]
synonym: "C12H28Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBGVGMSCBYYSLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:22842
name: 1-(dibutylstannyl)butan-2-ol
def: "A 1-stannylbutan-2-ol carrying two butyl groups on the tin atom." []
synonym: "1-(dibutylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxybutyldibutyltin" RELATED [UM-BBD:]
synonym: "C12H28OSn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](CCCC)(CCCC)CC(O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPGXTLBBSOMERK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:27086
is_a: CHEBI:61368

[Term]
id: CHEBI:23686
name: dibutylstannane
def: "An organotin compound that has formula C8H20Sn." []
synonym: "DBT" RELATED [UM-BBD:]
synonym: "dibutyltin" RELATED [UM-BBD:]
synonym: "dibutylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnBu2H2" RELATED [IUPAC:]
synonym: "[Sn(Bu)2H2]" RELATED [ChEBI:]
synonym: "di-n-butyltin" RELATED [ChemIDplus:]
synonym: "C8H20Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(CCCC)CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCRDXYSYPCEIAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:22841
name: 1-(butylstannyl)butan-2-ol
def: "A 1-stannylbutan-2-ol carrying a butyl substituent on the tin atom." []
synonym: "beta-Hydroxybutylbutyltin" RELATED [UM-BBD:]
synonym: "1-(butylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20OSn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(CCCC)CC(O)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXSDIAMLMPWFRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:23686
is_a: CHEBI:61368

[Term]
id: CHEBI:27139
name: triphenyltin(1+)
def: "An organotin compound that has formula C18H15Sn." []
synonym: "SnPh3(+)" RELATED [ChEBI:]
synonym: "triphenylstannylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triphenyltin" RELATED [UM-BBD:]
synonym: "triphenyltin(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fentin" RELATED [ChemIDplus:]
synonym: "[SnPh3](+)" RELATED [ChEBI:]
synonym: "C18H15Sn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBRCDWHXULVEFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:23838
name: diphenylstannane
def: "An organotin compound that has formula C12H12Sn." []
synonym: "[SnH2Ph2]" RELATED [ChEBI:]
synonym: "SnH2Ph2" RELATED [IUPAC:]
synonym: "diphenylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenyltin" RELATED [UM-BBD:]
synonym: "C12H12Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKCZXVODRKOWIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:39293
name: organotin pesticide
is_a: CHEBI:25717

[Term]
id: CHEBI:39292
name: organotin acaricide
is_a: CHEBI:39293

[Term]
id: CHEBI:2959
name: azocyclotin
def: "An organotin acaricide that has formula C20H35N3Sn." []
synonym: "(1H-1,2,4-triazolyl)tricyclohexylstannane" RELATED [ChemIDplus:]
synonym: "(1H-1,2,4-triazol-1-yl)tricyclohexylstannane" RELATED [ChemIDplus:]
synonym: "Peropal" RELATED [ChemIDplus:]
synonym: "tricyclohexyl(1H-1,2,4-triazol-1-yl)tin" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(tricyclohexylstannyl)-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azocyclotin" EXACT [KEGG COMPOUND:]
synonym: "tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin" RELATED [ChemIDplus:]
synonym: "C20H35N3Sn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONHBDDJJTDTLIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39292
is_a: CHEBI:35727

[Term]
id: CHEBI:4036
name: cyhexatin
def: "An organotin acaricide that has formula C18H34OSn." []
synonym: "Cyhexatin" EXACT [KEGG COMPOUND:]
synonym: "tricyclohexylstannanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxytricyclohexylstannane" RELATED [ChemIDplus:]
synonym: "tricyclohexylhydroxystannane" RELATED [ChemIDplus:]
synonym: "tricyclohexyltin hydroxide" RELATED [ChemIDplus:]
synonym: "Tricyclohexylzinnhydroxid" RELATED [ChemIDplus:]
synonym: "tricyclohexylstannium hydroxide" RELATED [ChemIDplus:]
synonym: "tricyclohexylhydroxytin" RELATED [ChemIDplus:]
synonym: "C18H34OSn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCMMILVIRZAPLE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39292

[Term]
id: CHEBI:39294
name: fenbutatin oxide
def: "An organotin acaricide that has formula C60H78OSn2." []
synonym: "fenbutatin oxide" EXACT [ChemIDplus:]
synonym: "bis(tris(2-methyl-2-phenylpropyl)tin)oxide" RELATED [ChemIDplus:]
synonym: "Torque" RELATED [ChemIDplus:]
synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" RELATED [ChemIDplus:]
synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vendex" RELATED [ChemIDplus:]
synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" RELATED [ChemIDplus:]
synonym: "SD 14114" RELATED [ChemIDplus:]
synonym: "C60H78OSn2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOXINJBQVZWYGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39292

[Term]
id: CHEBI:30473
name: triphenylstannanol
def: "An organotin compound that has formula C18H16OSn." []
synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenyltin hydroxide" RELATED [ChemIDplus:]
synonym: "Sn(OH)Ph3" RELATED [IUPAC:]
synonym: "hydroxytriphenyltin" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxytriphenylstannane" RELATED [NIST Chemistry WebBook:]
synonym: "[Sn(OH)Ph3]" RELATED [MolBase:]
synonym: "C18H16OSn" RELATED FORMULA [ChEBI:]
synonym: "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:30420
name: tetramethyltin
def: "An organotin compound that has formula C4H12Sn." []
synonym: "(CH3)4Sn" RELATED [NIST Chemistry WebBook:]
synonym: "tetramethyltin" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnMe4]" RELATED [MolBase:]
synonym: "SnMe4" RELATED [IUPAC:]
synonym: "tetramethylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12Sn" RELATED FORMULA [ChEBI:]
synonym: "C[Sn](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CH3.Sn/h4*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXKWYPOMXBVZSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:30537
name: triphenylstannane
def: "An organotin compound that has formula C18H16Sn." []
synonym: "hydridotriphenyltin" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenyltin hydride" RELATED [NIST Chemistry WebBook:]
synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnHPh3]" RELATED [ChEBI:]
synonym: "triphenyltin" RELATED [ChemIDplus:]
synonym: "SnHPh3" RELATED [IUPAC:]
synonym: "C18H16Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFHRNKANAAGQOH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:30472
name: triphenylstannate(1-)
def: "An organotin compound that has formula C18H15Sn." []
synonym: "[SnPh3](-)" RELATED [MolBase:]
synonym: "triphenylstannate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnPh3(-)" RELATED [IUPAC:]
synonym: "C18H15Sn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPBGJQBBJOIDLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:61368
name: 1-stannylbutan-2-ols
def: "Organotin compounds in which the tin atom is bonded to a 2-hydroxybutyl group" []
synonym: "stannylbutanols" RELATED [ChEBI:]
is_a: CHEBI:25717

[Term]
id: CHEBI:33586
name: organolead compound
def: "A compound containing at least one carbon-lead bond." []
synonym: "organolead compounds" RELATED [ChEBI:]
is_a: CHEBI:25707
is_a: CHEBI:33585

[Term]
id: CHEBI:30183
name: tetramethyllead
def: "An organolead compound that has formula C4H12Pb." []
synonym: "tetramethylplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PbMe4" RELATED [IUPAC:]
synonym: "Bleitetramethyl" RELATED [ChEBI:]
synonym: "tetramethyl lead" RELATED [ChemIDplus:]
synonym: "TML" RELATED [NIST Chemistry WebBook:]
synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead tetramethyl" RELATED [ChemIDplus:]
synonym: "C4H12Pb" RELATED FORMULA [ChEBI:]
synonym: "C[Pb](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CH3.Pb/h4*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOOGZRUBTYCLHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33586

[Term]
id: CHEBI:30184
name: tetraphenyllead
def: "An organolead compound that has formula C24H20Pb." []
synonym: "PbPh4" RELATED [IUPAC:]
synonym: "tetraphenyllead" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H20Pb" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBJSMHDYLOJVKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33586

[Term]
id: CHEBI:35409
name: organochromium compound
def: "A compound containing at least one carbon-chromium bond." []
synonym: "organochromium compounds" RELATED [ChEBI:]
is_a: CHEBI:35403
is_a: CHEBI:25707

[Term]
id: CHEBI:30677
name: chromocene
def: "An organochromium compound that has formula C10H10Cr." []
synonym: "[Cr(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)chromium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromocene" EXACT [IUPAC:]
synonym: "C10H10Cr" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Cr]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXPNGPODCRFNTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409
is_a: CHEBI:51002

[Term]
id: CHEBI:30640
name: hexacyanochromate(3-)
def: "An organochromium compound that has formula C6CrN6." []
synonym: "hexacyanidochromate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(CN)6](3-)" RELATED [MolBase:]
synonym: "hexacyanidochromate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6CrN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Cr/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQVBWJHXNWGLGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35409

[Term]
id: CHEBI:51175
name: organoaluminium compound
def: "A compound containing at least one carbon-aluminium bond." []
synonym: "organoaluminium compounds" RELATED [ChEBI:]
synonym: "organoaluminum compound" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51180
name: organoberyllium compound
def: "A compound containing at least one carbon-beryllium bond." []
synonym: "organoberyllium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51181
name: organocobalt compound
def: "A compound containing at least one carbon-cobalt bond." []
synonym: "organocobalt compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51182
name: organocopper compound
def: "A compound containing at least one carbon-copper bond." []
synonym: "organocopper compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51183
name: organocadmium compound
def: "A compound containing at least one carbon-cadmium bond." []
synonym: "organocadmium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51184
name: organogold compound
def: "A compound containing at least one carbon-gold bond." []
synonym: "organogold compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51185
name: organoiron compound
def: "A compound containing at least one carbon-iron bond." []
synonym: "organoiron compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51186
name: organolithium compound
def: "A compound containing at least one carbon-lithium bond." []
synonym: "organolithium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707
is_a: CHEBI:51511

[Term]
id: CHEBI:51462
name: alkyllithium compound
def: "An organolithium compound where an alkyl group is bound to a lithium atom." []
is_a: CHEBI:51186

[Term]
id: CHEBI:51468
name: ethyllithium
def: "An alkyllithium compound that has formula C2H5Li." []
synonym: "ethyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl lithium" RELATED [NIST Chemistry WebBook:]
synonym: "LiEt" RELATED [IUPAC:]
synonym: "C2H5Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5.Li/c1-2;/h1H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLHLJVCOVBYQQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51462

[Term]
id: CHEBI:51469
name: butyllithium
def: "An alkyllithium compound that has formula C4H9Li." []
synonym: "butyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "butyl lithium" RELATED [NIST Chemistry WebBook:]
synonym: "LiBu" RELATED [IUPAC:]
synonym: "C4H9Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]CCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZRVEZGGRBJDDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51462

[Term]
id: CHEBI:51486
name: methyllithium
def: "An alkyllithium compound that has formula CH3Li." []
synonym: "methyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiMe" RELATED [IUPAC:]
synonym: "CH3Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3.Li/h1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVSDBMFJEQPWNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51462

[Term]
id: CHEBI:51463
name: alkenyllithium compound
def: "An organolithium compound where an alkenyl group is bound to a lithium atom." []
synonym: "alkenyllithium compounds" RELATED [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51472
name: vinyllithium
def: "An alkenyllithium compound that has formula C2H3Li." []
synonym: "ethenyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3.Li/c1-2;/h1H,2H2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGOLTJPQCISRTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51466
is_a: CHEBI:51463

[Term]
id: CHEBI:51485
name: isopropenyllithium
def: "An alkenyllithium compound that has formula C3H5Li." []
synonym: "(1-methylethenyl)lithium" RELATED [IUPAC:]
synonym: "prop-1-en-2-yllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5.Li/c1-3-2;/h1H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXNJNMSEJLGMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51463

[Term]
id: CHEBI:51464
name: alkynyllithium compound
def: "An organolithium compound where an alkynyl group is bound to a lithium atom." []
synonym: "alkynyllithium compounds" RELATED [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51473
name: prop-1-ynyllithium
def: "An alkynyllithium compound that has formula C3H3Li." []
synonym: "1-propynyllithium" RELATED [ChemIDplus:]
synonym: "prop-1-yn-1-yllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3.Li/c1-3-2;/h1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRQSAQPASDQAJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51464

[Term]
id: CHEBI:51481
name: ethynyllithium
def: "An alkynyllithium compound that has formula C2HLi." []
synonym: "ethynyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium hydrogenacetylide" RELATED [ChemIDplus:]
synonym: "lithium acetylenide" RELATED [ChEBI:]
synonym: "C2HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li]C#C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H.Li/c1-2;/h1H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGUDKYVAXRDJLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51464

[Term]
id: CHEBI:51465
name: aryllithium compound
def: "An organolithium compound where an aryl group is bound to a lithium atom." []
synonym: "aryllithium compounds" RELATED [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51470
name: phenyllithium
def: "An aryllithium compound that has formula C6H5Li." []
synonym: "LiPh" RELATED [NIST Chemistry WebBook:]
synonym: "phenyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHKJPPKXDNZFBJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51465

[Term]
id: CHEBI:51471
name: 9H-fluoren-9-yllithium
def: "An aryllithium compound that has formula C13H9Li." []
synonym: "9H-fluoren-9-yllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H9Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMYVJTAMFWGYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51465

[Term]
id: CHEBI:51466
name: vinyllithium compound
def: "Vinyllithium and its substutution derivatives." []
synonym: "vinyllithium compounds" RELATED [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51482
name: trifluorovinyllithium
def: "A vinyllithium compound that has formula C2F3Li." []
synonym: "(trifluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2F3Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C(F)=C(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2F3.Li/c3-1-2(4)5;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPRWLTIIUDZUTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51466

[Term]
id: CHEBI:51483
name: (1-fluorovinyl)lithium
def: "A vinyllithium compound that has formula C2H2FLi." []
synonym: "(1-fluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2FLi" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])=C([Li])F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H2F.Li/c1-2-3;/h1H2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFYSTVUGDGJJJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51466

[Term]
id: CHEBI:59557
name: 1-ethoxy-1-lithioethene
def: "A vinyllithium compound bearing an ethoxy group at the 1-position." []
synonym: "1-ethoxyvinyllithium" RELATED [ChEBI:]
synonym: "alpha-ethoxyvinyllithium" RELATED [ChEBI:]
synonym: "(1-ethoxyethenyl)lithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ethoxy vinyllithium" RELATED [ChEBI:]
synonym: "1-ethoxyvinyl lithium" RELATED [ChEBI:]
synonym: "C4H7LiO" RELATED FORMULA [ChEBI:]
synonym: "[Li]C(=C)OCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7O.Li/c1-3-5-4-2;/h1,4H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWKMEEXAVJYDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51466

[Term]
id: CHEBI:51187
name: organomagnesium compound
def: "A compound containing at least one carbon-magnesium bond." []
synonym: "organomagnesium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51236
name: organomagnesium halide
def: "An organomagnesium compound where the magnesium atom is bound to a halogen atom." []
synonym: "organomagnesium halides" RELATED [ChEBI:]
is_a: CHEBI:51187

[Term]
id: CHEBI:51487
name: alkylmagnesium halide
def: "An organomagnesium halide where the organyl group is an alkyl group." []
synonym: "alkylmagnesium halides" RELATED [ChEBI:]
is_a: CHEBI:51236

[Term]
id: CHEBI:51239
name: ethylmagnesium chloride
def: "An alkylmagnesium halide that has formula C2H5ClMg." []
synonym: "chloro(ethyl)magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloroethylmagnesium" RELATED [ChemIDplus:]
synonym: "C2H5ClMg" RELATED FORMULA [ChEBI:]
synonym: "CC[Mg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWNJJACKPNTXHY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51487

[Term]
id: CHEBI:51492
name: methylmagnesium chloride
def: "An alkylmagnesium halide that has formula CH3ClMg." []
synonym: "chloro(methyl)magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloromethylmagnesium" RELATED [ChemIDplus:]
synonym: "CH3ClMg" RELATED FORMULA [ChEBI:]
synonym: "C[Mg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQNMYNYHBQQZSP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51487

[Term]
id: CHEBI:51488
name: arylmagnesium halide
def: "An organomagnesium halide where the organyl group is an aryl group." []
synonym: "arylmagnesium halides" RELATED [ChEBI:]
is_a: CHEBI:51236

[Term]
id: CHEBI:51238
name: phenylmagnesium bromide
def: "An arylmagnesium halide that has formula C6H5BrMg." []
synonym: "bromo(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromophenylmagnesium" RELATED [ChemIDplus:]
synonym: "C6H5BrMg" RELATED FORMULA [ChEBI:]
synonym: "Br[Mg]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANRQGKOBLBYXFM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51488

[Term]
id: CHEBI:51490
name: phenylmagnesium chloride
def: "An arylmagnesium halide that has formula C6H5ClMg." []
synonym: "chloro(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorophenylmagnesium" RELATED [ChemIDplus:]
synonym: "C6H5ClMg" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mg]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQONLASZRVFGHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51488

[Term]
id: CHEBI:51188
name: organonickel compound
def: "A compound containing at least one carbon-nickel bond." []
synonym: "organonickel compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51189
name: organopalladium compound
def: "A compound containing at least one carbon-palladium bond." []
synonym: "organopalladium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51190
name: organoplatinum compound
def: "A compound containing at least one carbon-platinum bond." []
synonym: "organoplatinum compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51191
name: organosilver compound
def: "A compound containing at least one carbon-silver bond." []
synonym: "organosilver compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51192
name: organotitanium compound
def: "A compound containing at least one carbon-titanium bond." []
synonym: "organotitanium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51493
name: organorhodium compound
def: "A compound containing at least one carbon-rhodium bond." []
synonym: "organorhodium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707
is_a: CHEBI:33889

[Term]
id: CHEBI:51504
name: rhodium carbene
def: "An organorhodium compound containing a carbon-rhodium double bond." []
synonym: "rhodium carbenes" RELATED [ChEBI:]
is_a: CHEBI:51493

[Term]
id: CHEBI:51505
name: chloro(diphenylmethylidene)bis[tris(isopropyl)phosphane]rhodium
def: "A rhodium carbene that has formula C31H52ClP2Rh." []
synonym: "[Rh(=CPh2)Cl(PiPr3)2]" RELATED [ChEBI:]
synonym: "chloro(diphenylmethylidene)bis[tris(1-methylethyl)phosphane]rhodium" RELATED [IUPAC:]
synonym: "chlorido(diphenylmethylidene)bis[tris(propan-2-yl)phosphane]rhodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H52ClP2Rh" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c1ccccc1)[P-](C(C)C)(C(C)C)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10.2C9H21P.ClH.Rh/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7(2)10(8(3)4)9(5)6;;/h1-10H;2*7-9H,1-6H3;1H;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDWDAOLXSJPJRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51504

[Term]
id: CHEBI:51508
name: carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium
def: "A rhodium carbene that has formula C11H15N2ORh." []
synonym: "carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N2ORh" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2.C5H5.CO.Rh/c1-6-3-4-7(2)5-6;1-2-4-5-3-1;1-2;/h3-4H2,1-2H3;1-5H;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFYVNJDIDAQHEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51504

[Term]
id: CHEBI:51513
name: diiodo(methyl)bis(triphenylphosphane)rhodium
def: "An organorhodium compound that has formula C37H33I2P2Rh." []
synonym: "diiodido(methyl)bis(triphenylphosphane)rhodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[RhI2Me(PPh3)2]" RELATED [MolBase:]
synonym: "C37H33I2P2Rh" RELATED FORMULA [ChEBI:]
synonym: "C[Rh++](I)(I)([P-](c1ccccc1)(c1ccccc1)c1ccccc1)[P-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C18H15P.CH3.2HI.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h2*1-15H;1H3;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJSLRCCBFZOLNW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51493

[Term]
id: CHEBI:51494
name: organozinc compound
def: "A compound containing at least one carbon-zinc bond." []
synonym: "organozinc compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51495
name: dialkylzinc compound
def: "An organozinc compound where the zinc atom is bound to two alkyl groups." []
synonym: "dialkylzinc compounds" RELATED [ChEBI:]
is_a: CHEBI:51494

[Term]
id: CHEBI:51496
name: diethylzinc
def: "A dialkylzinc compound that has formula C4H10Zn." []
synonym: "zinc diethyl" RELATED [NIST Chemistry WebBook:]
synonym: "zinc ethide" RELATED [ChemIDplus:]
synonym: "Diethylzink" RELATED [ChEBI:]
synonym: "zinc ethyl" RELATED [NIST Chemistry WebBook:]
synonym: "DEZ" RELATED [ChEBI:]
synonym: "ZnEt2" RELATED [IUPAC:]
synonym: "diethylzinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl zinc" RELATED [ChemIDplus:]
synonym: "Zinkdiethyl" RELATED [ChEBI:]
synonym: "(C2H5)2Zn" RELATED [NIST Chemistry WebBook:]
synonym: "C4H10Zn" RELATED FORMULA [ChEBI:]
synonym: "CC[Zn]CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQWPLXHWEZZGKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51495

[Term]
id: CHEBI:51497
name: dimethylzinc
def: "A dialkylzinc compound that has formula C2H6Zn." []
synonym: "methylzinc" RELATED [ChemIDplus:]
synonym: "Dimethylzink" RELATED [ChEBI:]
synonym: "dimethylzinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2Zn" RELATED [NIST Chemistry WebBook:]
synonym: "ZnMe2" RELATED [IUPAC:]
synonym: "dimethyl zinc" RELATED [ChemIDplus:]
synonym: "C2H6Zn" RELATED FORMULA [ChEBI:]
synonym: "C[Zn]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CH3.Zn/h2*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51495

[Term]
id: CHEBI:51501
name: diarylzinc compound
def: "An organozinc compound where the zinc atom is bound to two aryl groups." []
synonym: "diarylzinc compounds" RELATED [ChEBI:]
is_a: CHEBI:51494

[Term]
id: CHEBI:51499
name: diphenylzinc
def: "A diarylzinc compound that has formula C12H10Zn." []
synonym: "diphenylzinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenylzink" RELATED [ChEBI:]
synonym: "ZnPh2" RELATED [IUPAC:]
synonym: "C12H10Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKRVHLWAVKJBFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51501

[Term]
id: CHEBI:51503
name: (eta(5)-cyclopentadienyl)methylzinc
def: "An organozinc compound that has formula C6H8Zn." []
synonym: "(cyclopentadienyl)methylzinc" RELATED [MolBase:]
synonym: "[ZnMeCp]" RELATED [MolBase:]
synonym: "(eta(5)-cyclopentadienyl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "(eta(5)-cyclopenta-2,4-dien-1-yl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8Zn" RELATED FORMULA [ChEBI:]
synonym: "C[Zn]1234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=UASAEBJBLIDILG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51494

[Term]
id: CHEBI:52647
name: organoiridium compound
def: "A compound containing at least one carbon-iridium bond." []
synonym: "organoiridium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51498
name: (CS)2Ir(mu-Cl)2Ir(CS)2
def: "mu-chloro-bridged dimer of iridium(III) bis [3-(benzothiazol-2-yl)-7-(diethylamino)coumarin)]" []
synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium(III)" RELATED [ChEBI:]
synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H52Cl2Ir2N8O8S4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C18H13N2O2S.2ClH.2Ir/c4*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;;;;/h4*3-8,10H,1-2H3;2*1H;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWOONYLESLCCED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52647
is_a: CHEBI:52667

[Term]
id: CHEBI:52748
name: Ir(Cn)2(acac)
def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units." []
synonym: "bis[7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl-kappaN(3))-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H47IrN6O6" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:52667
is_a: CHEBI:52647

[Term]
id: CHEBI:52749
name: Ir(Cs)2(acac)
def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units." []
synonym: "bis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(diethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H41IrN4O6S2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:52647
is_a: CHEBI:52667

[Term]
id: CHEBI:59743
name: organozirconium compound
def: "A compound containing at least one carbon-zirconium bond." []
synonym: "organozirconium compounds" RELATED [ChEBI:]
is_a: CHEBI:25707
is_a: CHEBI:37218

[Term]
id: CHEBI:59744
name: zirconacycle
def: "An organic heterocyclic compound in which the heteroatom(s) is zirconium." []
synonym: "zirconacycles" RELATED [ChEBI:]
is_a: CHEBI:59743
is_a: CHEBI:24532

[Term]
id: CHEBI:33247
name: organic group
def: "Any substituent group or skeleton containing carbon." []
synonym: "organic groups" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:22221
name: acyl group
def: "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids." []
synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe acyle" RELATED [IUPAC:]
synonym: "alkanoyl group" RELATED [ChEBI:]
synonym: "acyl groups" RELATED [ChEBI:]
synonym: "acyl group" EXACT [IUPAC:]
is_a: CHEBI:33247

[Term]
id: CHEBI:49063
name: thioacyl group
def: "Groups formed by removing one or more hydroxy groups from thioxoacids that have the general structure RkE(=S)l(OH)m (l =/= 0), and replacement analogues of such thioacyl groups." []
synonym: "thioacyl group" EXACT [ChEBI:]
synonym: "thioacyl groups" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:49066
name: carbothioacyl group
synonym: "carbothioacyl groups" RELATED [ChEBI:]
synonym: "carbothioacyl group" EXACT [ChEBI:]
is_a: CHEBI:49063

[Term]
id: CHEBI:49067
name: univalent carbothioacyl group
def: "A univalent carbothioacyl group is a group formed by loss of OH from the thiocarboxy group of a thiocarboxylic acid." []
synonym: "univalent carbothioacyl group" EXACT [ChEBI:]
synonym: "univalent carbothioacyl groups" RELATED [ChEBI:]
is_a: CHEBI:49066

[Term]
id: CHEBI:49068
name: divalent carbothioacyl group
def: "A divalent carbothioacyl group is a group formed by loss of OH from two thiocarboxy groups of a polythiocarboxylic acid." []
synonym: "divalent carbothioacyl group" EXACT [ChEBI:]
synonym: "divalent carbothioacyl groups" RELATED [ChEBI:]
is_a: CHEBI:49066

[Term]
id: CHEBI:50319
name: nucleotide residue
synonym: "nucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:50297
name: canonical nucleotide residue
synonym: "canonical nucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:50298
name: canonical deoxyribonucleotide residue
synonym: "canonical deoxyribonucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:50297

[Term]
id: CHEBI:50299
name: canonical ribonucleotide residue
synonym: "canonical ribonucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:50297

[Term]
id: CHEBI:48011
name: locked nucleotide residue
def: "A nucleic acid residue that contains a 'locked' deoxyribose unit." []
synonym: "LNA residues" RELATED [ChEBI:]
synonym: "locked nucleic acid residue" RELATED [ChEBI:]
synonym: "locked nucleic acid residues" RELATED [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:55366
name: ribonucleotide residue
def: "A nucleotide residue consisting of a nucleobase bound at the glycosidic nitrogen to a ribose ring that has a free valence at an oxygen atom and which is bound at the O-5' atom to a phosphate group, having a further free valence at one of its oxygen atoms." []
synonym: "ribonucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:55367
name: deoxyribonucleotide residue
def: "A nucleotide residue consisting of a nucleobase bound at the glycosidic nitrogen to a 2'-deoxyribose ring that has a free valence at an oxygen atom and which is bound at the O-5' atom to a phosphate group, having a further free valence at one of its oxygen atoms." []
synonym: "deoxyribonucleotide residues" RELATED [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:61265
name: beta-D-glucopyranosyloxymethyluracil residue
def: "A deoxyribonucleotide residue in which a 5-hydroxymethyluracil residue is glycosidically linked via the 5-hydroxymethyl oxygen to beta-D-glucose." []
synonym: "beta-D-glucosyl-hydroxymethyluracil" RELATED [ChEBI:]
synonym: "base J" RELATED [SUBMITTER:]
synonym: "beta-D-glucosyl-HOMedU" RELATED [SUBMITTER:]
synonym: "beta-D-glucopyranosyloxymethyluracil" RELATED [ChEBI:]
synonym: "C16H23N2O13P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:55367

[Term]
id: CHEBI:50320
name: nucleoside residue
synonym: "nucleoside residues" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:33791
name: canonical nucleoside residue
synonym: "standard nucleoside residues" RELATED [ChEBI:]
synonym: "canonical nucleoside residues" RELATED [ChEBI:]
synonym: "nucleoside residue" RELATED [CBN:]
synonym: "common nucleoside residues" RELATED [CBN:]
is_a: CHEBI:50320

[Term]
id: CHEBI:33792
name: canonical ribonucleoside residue
synonym: "common ribonucleoside residues" RELATED [CBN:]
synonym: "Nuc" RELATED [CBN:]
synonym: "common ribonucleoside residue" RELATED [CBN:]
synonym: "canonical ribonucleoside residues" RELATED [ChEBI:]
synonym: "standard ribonucleoside residues" RELATED [ChEBI:]
synonym: "N" RELATED [CBN:]
is_a: CHEBI:33791

[Term]
id: CHEBI:33793
name: canonical deoxyribonucleoside residue
synonym: "standard deoxyribonucleoside residues" RELATED [ChEBI:]
synonym: "dNuc" RELATED [CBN:]
synonym: "dN" RELATED [CBN:]
synonym: "common 2'-deoxyribonucleoside residues" RELATED [CBN:]
synonym: "common 2'-deoxyribonucleoside residue" RELATED [CBN:]
synonym: "canonical deoxyribonucleoside residues" RELATED [ChEBI:]
is_a: CHEBI:33791

[Term]
id: CHEBI:30257
name: carbonothioylidene group
synonym: "=C=S" RELATED [ChEBI:]
synonym: "carbonothioylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:32962
name: organotriphosphate group
synonym: "CH4O10P3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:36079
name: polypeptide-derived cofactor
synonym: "protein-derived cofactor" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:50997
name: 4-methylideneimidazole-5-one cofactor
synonym: "MIO" RELATED [ChEBI:]
synonym: "4-methylidene-5-oxo-4,5-dihydro-1H-imidazole-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIO" RELATED [UniProt:]
synonym: "C4H2N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36079

[Term]
id: CHEBI:51444
name: organic tetravalent group
is_a: CHEBI:33247

[Term]
id: CHEBI:51445
name: organic trivalent group
is_a: CHEBI:33247

[Term]
id: CHEBI:51446
name: organic divalent group
is_a: CHEBI:33247

[Term]
id: CHEBI:51422
name: organodiyl group
def: "Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s)." []
synonym: "organodiyl groups" RELATED [ChEBI:]
is_a: CHEBI:51446

[Term]
id: CHEBI:23019
name: carbonyl group
synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">C=O" RELATED [IUPAC:]
synonym: "carbonyl group" EXACT [ChEBI:]
synonym: "CO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:30256
name: thiocarbonyl group
synonym: "thiocarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">C=S" RELATED [IUPAC:]
synonym: "carbonothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:50492
name: thiocarbonyl compound
def: "Any compound containing the thiocarbonyl group, C=S." []
synonym: "thiocarbonyl compounds" RELATED [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:36579
name: thioketone
def: "A thiocarbonyl compound in which the carbon of the thiocarbonyl group is bonded to two other carbon atoms, R2C=S (neither R may be H)." []
synonym: "Thion" RELATED [ChEBI:]
synonym: "Thioketon" RELATED [ChEBI:]
synonym: "thio ketone" RELATED [ChEBI:]
synonym: "thioketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]C([*])=S" RELATED SMILES [ChEBI:]
is_a: CHEBI:50492

[Term]
id: CHEBI:36580
name: thioacetone
def: "A thioketone that has formula C3H6S." []
synonym: "propanethione" RELATED [NIST Chemistry WebBook:]
synonym: "propane-2-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioacetone" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6S/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36579

[Term]
id: CHEBI:36581
name: butane-2-thione
def: "A thioketone that has formula C4H8S." []
synonym: "butane-2-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8S" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMNLPAKGAQSUGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36579

[Term]
id: CHEBI:29366
name: thiophosgene
def: "A thiocarbonyl compound that has formula CCl2S." []
synonym: "thiophosgene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CSCl2" RELATED [IUPAC:]
synonym: "thiocarbonic dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "thiocarbonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl2S" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl2S/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWZVWGITAAIFPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50492

[Term]
id: CHEBI:30258
name: trithiocarbonate
def: "A thiocarbonyl compound that has formula CS3." []
synonym: "CS3(2-)" RELATED [IUPAC:]
synonym: "trisulfidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CS3](2-)" RELATED [ChEBI:]
synonym: "CS3" RELATED FORMULA [ChEBI:]
synonym: "[S-]C([S-])=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50492
relationship: is_conjugate_base_of CHEBI:50556

[Term]
id: CHEBI:36967
name: carbonotrithioic acid
def: "A chalcocarbonic acid that has formula CH2S3." []
synonym: "sulfidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-CS-SH" RELATED [IUPAC:]
synonym: "[CS(SH)2]" RELATED [ChEBI:]
synonym: "H2CS3" RELATED [IUPAC:]
synonym: "carbonotrithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trithiocarbonic acid" RELATED [ChemIDplus:]
synonym: "CH2S3" RELATED FORMULA [ChEBI:]
synonym: "SC(S)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36961
is_a: CHEBI:50492
relationship: is_conjugate_acid_of CHEBI:50556

[Term]
id: CHEBI:50556
name: hydrogen trithiocarbonate
def: "A thiocarbonyl compound that has formula CHS3." []
synonym: "sulfanidodisulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHS3" RELATED FORMULA [ChEBI:]
synonym: "SC([S-])=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50492
relationship: is_conjugate_base_of CHEBI:36967
relationship: is_conjugate_acid_of CHEBI:30258

[Term]
id: CHEBI:50673
name: methimazole
alt_id: CHEBI:6828
alt_id: CHEBI:44168
def: "A thiocarbonyl compound that has formula C4H6N2S." []
synonym: "USAF el-30" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-1,3-dihydro-2H-imidazole-2-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiamazole" RELATED INN [KEGG DRUG:]
synonym: "Favistan" RELATED BRAND_NAME [DrugBank:]
synonym: "1-Methylimidazole-2(3H)-thione" RELATED [ChemIDplus:]
synonym: "Strumazol" RELATED BRAND_NAME [DrugBank:]
synonym: "thiamazolum" RELATED INN [ChemIDplus:]
synonym: "Danantizol" RELATED BRAND_NAME [DrugBank:]
synonym: "Tapazole" RELATED BRAND_NAME [DrugBank:]
synonym: "Thacapzol" RELATED BRAND_NAME [DrugBank:]
synonym: "thiamazol" RELATED INN [ChemIDplus:]
synonym: "tiamazol" RELATED INN [ChemIDplus:]
synonym: "1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE" RELATED [PDBeChem:]
synonym: "C4H6N2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cn1cc[nH]c1=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:50492

[Term]
id: CHEBI:51276
name: thioureas
def: "Compounds of general formula RR'NC(=S)NR''R'''." []
is_a: CHEBI:50492

[Term]
id: CHEBI:39297
name: thiourea pesticide
is_a: CHEBI:39189
is_a: CHEBI:51276

[Term]
id: CHEBI:39295
name: thiourea insecticide
is_a: CHEBI:39297
is_a: CHEBI:39190

[Term]
id: CHEBI:39299
name: diafenthiuron
def: "A thiourea acaricide that has formula C23H32N2OS." []
synonym: "CGA 106630" RELATED [ChemIDplus:]
synonym: "Polo" RELATED [ChemIDplus:]
synonym: "Pegasus" RELATED [ChemIDplus:]
synonym: "Diafenthiuron" EXACT [ChemIDplus:]
synonym: "N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea" RELATED [ChemIDplus:]
synonym: "3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea" RELATED [ChemIDplus:]
synonym: "1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H32N2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOWBFOBYOAGEEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39296
is_a: CHEBI:39295

[Term]
id: CHEBI:39296
name: thiourea acaricide
is_a: CHEBI:39297
is_a: CHEBI:39298

[Term]
id: CHEBI:51278
name: thionoester
def: "A compound of general formula RC(=S)OR'." []
synonym: "thionoesters" RELATED [ChEBI:]
synonym: "[*]C(=S)O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50492
is_a: CHEBI:26959

[Term]
id: CHEBI:51281
name: O-methyl ethanethioate
def: "A thionoester that has formula C3H6OS." []
synonym: "O-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3C(=S)OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "CH3C(S)OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "COC(C)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6OS/c1-3(5)4-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTOZRCOCJVVION-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51278

[Term]
id: CHEBI:59786
name: thioaldehyde
def: "A compound in which the oxygen of an aldehyde has been replaced by divalent sulfur, RC(=S)H." []
synonym: "thioaldehydes" RELATED [ChEBI:]
synonym: "thial" RELATED [ChEBI:]
is_a: CHEBI:50492

[Term]
id: CHEBI:59787
name: thioacrolein
def: "Acrolein in which oxygen has been replaced by divalent sulfur." []
synonym: "prop-2-enethial" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioacrylaldehyde" RELATED [ChEBI:]
synonym: "C3H4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C)C([H])=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRPXLGCWOJFQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59786

[Term]
id: CHEBI:51423
name: dihydroxyphenylene group
synonym: "dihydroxybenzenediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:29815
name: carbonimidoyl group
synonym: ">C=NH" RELATED [IUPAC:]
synonym: "carbonimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422

[Term]
id: CHEBI:51447
name: organic univalent group
is_a: CHEBI:33247

[Term]
id: CHEBI:33249
name: organyl group
def: "Any organic substituent group, regardless of functional type, having one free valence at a carbon atom." []
synonym: "organyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "organyl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos organilo" RELATED [IUPAC:]
synonym: "groupe organyle" RELATED [IUPAC:]
synonym: "grupo organilo" RELATED [IUPAC:]
is_a: CHEBI:51447

[Term]
id: CHEBI:33453
name: organic heterocyclyl group
def: "A univalent group formed by removing a hydrogen atom from any ring atom of an organic heterocyclic compound." []
synonym: "organic heterocyclyl groups" RELATED [ChEBI:]
is_a: CHEBI:33249
is_a: CHEBI:48271

[Term]
id: CHEBI:33470
name: heteroaryl group
def: "A heterocyclyl group derived from a heteroarene by removal of a hydrogen atom from any ring atom." []
synonym: "heteroaryl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe heteroaryle" RELATED [IUPAC:]
synonym: "grupo heteroarilo" RELATED [IUPAC:]
synonym: "grupos hetarilo" RELATED [IUPAC:]
synonym: "grupo hetarilo" RELATED [IUPAC:]
synonym: "grupos heteroarilo" RELATED [IUPAC:]
synonym: "hetaryl groups" RELATED [IUPAC:]
synonym: "hetaryl group" RELATED [ChEBI:]
synonym: "groupe hetaryle" RELATED [IUPAC:]
synonym: "heteroaryl groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33453

[Term]
id: CHEBI:51635
name: pyridyl group
def: "A group derived from pyridine by removal of a hydrogen atom from a ring carbon atom." []
synonym: "pyridinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33470

[Term]
id: CHEBI:51641
name: 2-pyridyl group
synonym: "pyridin-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyridyl" RELATED [IUPAC:]
synonym: "C5H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51635

[Term]
id: CHEBI:51642
name: 3-pyridyl group
synonym: "3-pyridyl" RELATED [IUPAC:]
synonym: "pyridin-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51635

[Term]
id: CHEBI:51643
name: 4-pyridyl group
synonym: "4-pyridyl" RELATED [IUPAC:]
synonym: "pyridin-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51635

[Term]
id: CHEBI:51745
name: heterocyclopentadienyl group
is_a: CHEBI:33470

[Term]
id: CHEBI:51747
name: eta(5)-heterocyclopentadienyl group
synonym: "eta(5)-heterocyclopentadienyl ligand" RELATED [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:51754
name: eta(5)-phospholyl group
synonym: "eta(5)-1H-phospholyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-1H-phosphacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51747

[Term]
id: CHEBI:51755
name: eta(5)-arsolyl group
synonym: "eta(5)-1H-arsolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eta(5)-1H-arsacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4As" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51747

[Term]
id: CHEBI:51757
name: 1-methyl-eta(5)-borole group
synonym: "1-methyl-eta(5)-1H-borole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6B" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51747

[Term]
id: CHEBI:51653
name: triazolyl group
def: "A group derived from triazole by removal of a hydrogen atom." []
synonym: "triazole group" RELATED [ChEBI:]
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51745

[Term]
id: CHEBI:51618
name: oxindolyl group
def: "A group derived from indolin-2-one by removal of a hydrogen atom from a ring atom." []
synonym: "oxindole group" RELATED [ChEBI:]
synonym: "indolin-2-one group" RELATED [ChEBI:]
synonym: "C8H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33453

[Term]
id: CHEBI:51613
name: N-oxindolyl group
synonym: "2-oxo-2,3-dihydro-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
is_a: CHEBI:51618

[Term]
id: CHEBI:51621
name: 7-oxindolyl group
synonym: "2-oxo-2,3-dihydro-1H-indol-7-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51618

[Term]
id: CHEBI:52494
name: purinyl group
def: "An organic heterocyclyl group consisting of a purine with a free valence at one of the ring atoms." []
synonym: "purinyl groups" RELATED [ChEBI:]
is_a: CHEBI:33453

[Term]
id: CHEBI:52495
name: pyrimidinyl group
def: "An organic heterocyclyl group consisting of a pyrimidine with a free valence at one of the ring atoms." []
synonym: "pyrimidinyl groups" RELATED [ChEBI:]
is_a: CHEBI:33453

[Term]
id: CHEBI:30758
name: cytosin-1-yl group
synonym: "4-amino-2-oxopyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52495

[Term]
id: CHEBI:30759
name: uracil-1-yl group
synonym: "2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52495

[Term]
id: CHEBI:33494
name: nucleosidyl group
def: "A nucleosidyl group is a group formed by loss of OH from a nucleoside molecule." []
synonym: "nucleosidyl groups" RELATED [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:24459
name: guanosyl group
def: "A group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of guanosine." []
synonym: "guanosyl" RELATED [ChEBI:]
synonym: "guanosyl groups" RELATED [ChEBI:]
synonym: "guanosyl group" EXACT [ChEBI:]
synonym: "C10H12N5O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:24849
name: inosyl group
def: "An inosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of inosine." []
synonym: "inosyl" RELATED [ChEBI:]
synonym: "inosyl group" EXACT [ChEBI:]
synonym: "inosyl groups" RELATED [ChEBI:]
synonym: "C10H11N4O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:27002
name: thymidyl group
def: "A thymidyl group is a group formed by loss of a 3'- or 5'-hydroxy group from the deoxyribose moiety of thymidine." []
synonym: "thymidyl groups" RELATED [ChEBI:]
synonym: "thymidyl" RELATED [ChEBI:]
synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:33505
name: adenosyl group
def: "An adenosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of adenosine." []
synonym: "adenosyl group" EXACT [ChEBI:]
synonym: "adenosyl" RELATED [ChEBI:]
synonym: "adenosyl groups" RELATED [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:22261
name: 5'-adenosyl group
synonym: "adenosyl group" RELATED [ChEBI:]
synonym: "1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33505

[Term]
id: CHEBI:27243
name: uridyl group
def: "A uridyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of uridine." []
synonym: "uridyl groups" RELATED [ChEBI:]
synonym: "uridyl" RELATED [ChEBI:]
synonym: "uridyl group" EXACT [ChEBI:]
synonym: "C9H11N2O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:23525
name: cytidyl group
def: "Group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of cytidine." []
synonym: "cytidyl" RELATED [ChEBI:]
synonym: "cytidyl group" EXACT [ChEBI:]
synonym: "cytidyl groups" RELATED [ChEBI:]
synonym: "C9H12N3O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:33451
name: allylic group
def: "The group CH2=CHCH2- (allyl) and derivatives formed by substitution." []
synonym: "allylic groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "allylic groups" RELATED [ChEBI:]
synonym: "groupe allylique" RELATED [IUPAC:]
synonym: "allylic group" EXACT [IUPAC:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52934
name: cinnamyl group
def: "An allylic group with a phenyl substituent at the 3-position." []
synonym: "cinnamyl groups" RELATED [ChEBI:]
synonym: "C9H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33451

[Term]
id: CHEBI:33477
name: vinylic group
def: "The vinyl or ethenyl group (CH2=CH-) and derivatives formed by substitution." []
synonym: "vinylic groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe vinylique" RELATED [IUPAC:]
synonym: "vinylic groups" RELATED [ChEBI:]
synonym: "vinylic group" EXACT [IUPAC:]
is_a: CHEBI:33249

[Term]
id: CHEBI:33452
name: benzylic group
def: "Arylmethyl groups and derivatives formed by substitution: ArCR2-." []
synonym: "benzylic groups" RELATED [ChEBI:]
synonym: "benzylic groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe benzylique" RELATED [IUPAC:]
synonym: "benzylic group" EXACT [IUPAC:]
is_a: CHEBI:33249

[Term]
id: CHEBI:51095
name: 4,4'-dimethoxytriphenylmethyl group
synonym: "DMTr group" RELATED [ChEBI:]
synonym: "bis(4-methoxyphenyl)(phenyl)methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMT group" RELATED [ChEBI:]
synonym: "4,4'-dimethoxytrityl group" RELATED [ChEBI:]
synonym: "C21H19O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33452

[Term]
id: CHEBI:55503
name: 3,4-dimethoxybenzyl group
def: "A benzylic group having methoxy substituents at the 3- and 4-positions on the phenyl ring." []
synonym: "C9H11O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33452

[Term]
id: CHEBI:46883
name: carboxy group
alt_id: CHEBI:41420
alt_id: CHEBI:23025
synonym: "CARBOXY GROUP" EXACT [PDBeChem:]
synonym: "-C(O)OH" RELATED [IUPAC:]
synonym: "-CO2H" RELATED [ChEBI:]
synonym: "carboxyl group" RELATED [ChEBI:]
synonym: "carboxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-COOH" RELATED [IUPAC:]
synonym: "CHO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:24366
name: glycidyl group
synonym: "oxiran-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-epoxypropyl group" RELATED [ChEBI:]
synonym: "2,3-epoxypropyl" RELATED [ChEBI:]
synonym: "glycidyl" RELATED [ChEBI:]
synonym: "C3H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:50325
name: canonical amino-acid side-chain
synonym: "canonical amino-acid side-chains" RELATED [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:50326
name: sulfanylmethyl group
synonym: "cysteine side-chain" RELATED [ChEBI:]
synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-CH2-" RELATED [IUPAC:]
synonym: "-CH2-SH" RELATED [IUPAC:]
synonym: "CH3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50327
name: selanylmethyl group
synonym: "selenocysteine side-chain" RELATED [ChEBI:]
synonym: "selanylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe-CH2-" RELATED [IUPAC:]
synonym: "-CH2-SeH" RELATED [IUPAC:]
synonym: "CH3Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50329
name: 2-carboxyethyl group
synonym: "glutamic acid side-chain" RELATED [ChEBI:]
synonym: "2-carboxyethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50330
name: 2-amino-2-oxoethyl group
synonym: "asparagine side-chain" RELATED [ChEBI:]
synonym: "2-amino-2-oxoethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50331
name: 3-amino-3-oxopropyl group
synonym: "glutamine side-chain" RELATED [ChEBI:]
synonym: "3-amino-3-oxopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50332
name: 2-(methylsulfanyl)ethyl group
synonym: "2-(methylsulfanyl)ethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionine side-chain" RELATED [ChEBI:]
synonym: "C3H7S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50336
name: 4-hydroxybenzyl group
synonym: "4-hydroxybenzyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine side-chain" RELATED [ChEBI:]
synonym: "C7H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50337
name: 1H-indol-3-ylmethyl group
synonym: "tryptophan side-chain" RELATED [ChEBI:]
synonym: "1H-indol-3-ylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50338
name: 1H-imidazol-4-ylmethyl group
synonym: "histidine side-chain" RELATED [ChEBI:]
synonym: "1H-imidazol-4-ylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50340
name: 3-carbamimidamidopropyl group
synonym: "arginine side-chain" RELATED [ChEBI:]
synonym: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-guanidinopropyl" RELATED [ChEBI:]
synonym: "3-(carbamimidoylamino)propyl" RELATED [IUPAC:]
synonym: "C4H10N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50341
name: 1-hydroxyethyl group
synonym: "1-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "threonine side-chain" RELATED [ChEBI:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50491
name: haloalkyl group
def: "A group derived from a haloalkane by removal of a hydrogen atom." []
synonym: "haloalkyl groups" RELATED [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:51093
name: 2-(trimethylsilyl)ethoxymethyl group
synonym: "[2-(trimethylsilyl)ethoxy]methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SEM group" RELATED [ChEBI:]
synonym: "C6H15OSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:51097
name: benzyloxycarbonyl group
alt_id: CHEBI:41398
alt_id: CHEBI:51096
def: "An organyl group of formula -COOCH2Ph." []
synonym: "Cbz" RELATED [JCBN:]
synonym: "(benzyloxy)carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbobenzyloxy" RELATED [ChEBI:]
synonym: "Z group" RELATED [ChEBI:]
synonym: "carbobenzoxy" RELATED [ChEBI:]
synonym: "Z" RELATED [JCBN:]
synonym: "carbobenzyloxy group" RELATED [ChEBI:]
synonym: "CARBOBENZOXY GROUP" RELATED [PDBeChem:]
synonym: "Cbz group" RELATED [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52088
name: methoxycarbonyl group
def: "An organyl group of formula -COOMe." []
synonym: "-COOMe" RELATED [SUBMITTER:]
synonym: "methoxycarbonyl" RELATED [ChEBI:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52109
name: ethoxycarbonyl group
alt_id: CHEBI:52089
alt_id: CHEBI:42337
def: "An organyl group of formula -COOEt." []
synonym: "carbethoxy group" RELATED [ChEBI:]
synonym: "ethoxycarbonyl" RELATED [ChEBI:]
synonym: "carbethoxy" RELATED [ChEBI:]
synonym: "-COOEt" RELATED [SUBMITTER:]
synonym: "ETHOXYCARBONYL GROUP" EXACT [PDBeChem:]
synonym: "C3H5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52901
name: N-substituted aminocarbonyl group
def: "An organyl group of formula -CONR2 where at least one of the R groups is not hydrogen." []
synonym: "-CONR2" RELATED [ChEBI:]
synonym: "amide group" RELATED [SUBMITTER:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52918
name: propargylic group
def: "The group HCCCH2- (propargyl) and derivatives formed by substitution." []
synonym: "propargylic groups" RELATED [ChEBI:]
synonym: "propargylic group" EXACT [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52912
name: prop-2-yn-1-yl group
def: "A propynyl group with the free valence at the singly-bonded carbon." []
synonym: "HCCCH2-" RELATED [ChEBI:]
synonym: "propargyl group" RELATED [SUBMITTER:]
synonym: "C3H3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52918

[Term]
id: CHEBI:52913
name: 1-propynyl group
def: "A propynyl group with the free valence at the terminal triply-bonded carbon atom." []
synonym: "H3CCC-" RELATED [ChEBI:]
synonym: "C3H3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52914
name: pentafluorophenyl group
def: "An organyl group consisting of a benzene ring with five fluoro-substituents." []
synonym: "pentafluorophenyl" RELATED [ChEBI:]
synonym: "C6F5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52942
name: 2,2,2-trichloroethyl group
def: "An organyl group that is employed to protect a carboxylic acid function in the context of a synthesis." []
synonym: "2,2,2-trichloroethyl groups" RELATED [ChEBI:]
synonym: "C2H2Cl3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:52944
name: 2-cyanoethyl group
def: "An organyl group that is employed to protect a phosphate group in the context of a synthesis." []
synonym: "cyanoethyl groups" RELATED [ChEBI:]
synonym: "CNE group" RELATED [ChEBI:]
synonym: "2-cyanoethyl groups" RELATED [ChEBI:]
synonym: "cyanoethyl group" RELATED [ChEBI:]
synonym: "CNE groups" RELATED [ChEBI:]
synonym: "C3H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53018
name: 2,4-dinitrophenyl group
def: "An organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 4 relative to the point of attachment." []
synonym: "NC2,4-dinitrophenyl" RELATED [ChEBI:]
synonym: "2,4-dinitrophenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP" RELATED [ChEBI:]
synonym: "C6H3N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:53067
name: 2,4,6-trinitrophenyl group
def: "An organyl group consisting of a benzene ring with three nitro substituents at positions 2, 4 and 6 relative to the point of attachment." []
synonym: "trinitrophenyl" RELATED [ChEBI:]
synonym: "TNP" RELATED [ChEBI:]
synonym: "2,4,6-trinitrophenyl" RELATED [ChEBI:]
synonym: "C6H2N3O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:55480
name: 6-formamidopenicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-formamidopenicillanic acid." []
synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-formamidoacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FPO" RELATED [ChEBI:]
synonym: "C10H16N2O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:55508
name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl group
def: "An organyl group consisting of a phenyl ring having methoxy substituents at the 2- and 3-position and a (2,4-diaminopyrimidin-5-yl)methyl group at the  5-position." []
synonym: "2,4-diamino-5-(3',4'-dimethoxybenzyl)pyrimidine group" RELATED [ChEBI:]
synonym: "C13H15N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:60403
name: 2'-hydroxyphenyl-2-thiazolin-3-yl group
def: "An organyl group, which is an intermediate of pyochelin biosynthesis (bound to carrier protein)." []
synonym: "C9H8NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:61595
name: p-nitrophenyl group
def: "An aryl group obtained via removal of the hydrogen atom from the 4-position of nitrobenzene." []
synonym: "4-nitrophenyl" RELATED [ChEBI:]
synonym: "4-nitrophenyl group" RELATED [ChEBI:]
synonym: "p-nitrophenyl" RELATED [ChEBI:]
synonym: "C6H4NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:63124
name: 2-carboxy-4,6-dinitrophenyl group
def: "An organyl group consisting of a benzene ring bearing two nitro substituents at positions 4 and 6 as well as a carboxy group at position 6 relative to the point of attachment." []
synonym: "DNCP group" RELATED [ChEBI:]
synonym: "C7H3N2O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:33456
name: organoheteryl group
def: "A univalent group containing carbon which has its free valence at an atom other than carbon." []
synonym: "organoheteryl group" EXACT [IUPAC:]
synonym: "organoelement group" RELATED [IUPAC:]
synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos organoheterilo" RELATED [IUPAC:]
synonym: "grupo organoheterilo" RELATED [IUPAC:]
synonym: "groupe organoheteryle" RELATED [IUPAC:]
is_a: CHEBI:51447

[Term]
id: CHEBI:22332
name: alkylamino group
def: "Alkyl substituents attached to the remainder of a molecule via nitrogen." []
synonym: "alkylamino groups" RELATED [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:22338
name: alkyloxy group
def: "An alkyl substituent attached to the remainder of a molecule via oxygen." []
synonym: "alkyloxy groups" RELATED [ChEBI:]
synonym: "alkoxyl group" RELATED [ChEBI:]
synonym: "alkoxo group" RELATED [ChEBI:]
synonym: "alkoxy groups" RELATED [ChEBI:]
synonym: "alkoxyl groups" RELATED [ChEBI:]
synonym: "alkoxo groups" RELATED [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:30874
name: oxalosulfanyl group
synonym: "-S-CO-COOH" RELATED [ChEBI:]
synonym: "HOOC-CO-S-" RELATED [IUPAC:]
synonym: "(carboxycarbonyl)sulfanyl" RELATED [IUPAC:]
synonym: "oxalosulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:33478
name: organosilyl group
def: "An organyl derivative of the silyl group, R3Si-." []
synonym: "silyl groups" RELATED [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:51088
name: trimethylsilyl group
synonym: "TMS group" RELATED [ChEBI:]
synonym: "trimethylsilyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:51089
name: triisopropylsilyl group
synonym: "tris(propan-2-yl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TIPS group" RELATED [ChEBI:]
synonym: "tri(propan-2-yl)silyl" RELATED [IUPAC:]
synonym: "tris(1-methylethyl)silyl" RELATED [IUPAC:]
synonym: "triisopropylsilyl" RELATED [IUPAC:]
synonym: "C9H21Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:51090
name: tert-butyldiphenylsilyl group
synonym: "tert-butyl(diphenyl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBDPS group" RELATED [ChEBI:]
synonym: "C16H19Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:51091
name: tert-butyldimethylsilyl group
synonym: "tert-butyl(dimethyl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBDMS group" RELATED [ChEBI:]
synonym: "C6H15Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:52945
name: tributylsilyl group
def: "An organosilyl group consisting of three n-butyl groups attached to a silicon atom." []
synonym: "tributylsilyl groups" RELATED [ChEBI:]
synonym: "tri-n-butylsilyl group" RELATED [ChEBI:]
synonym: "TBS group" RELATED [SUBMITTER:]
synonym: "tri-n-butylsilyl groups" RELATED [ChEBI:]
synonym: "C12H27Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:48350
name: (C-hydroxycarbonimidoyl)amino group
synonym: "1-isoureido" RELATED [IUPAC:]
synonym: "(C-hydroxycarbonimidoyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN=C(OH)-NH-" RELATED [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:48053
name: acetylhydrazino group
synonym: "acetylhydrazino" RELATED [IUPAC:]
synonym: "acetohydrazido" RELATED [IUPAC:]
synonym: "acetylhydrazinyl" RELATED [IUPAC:]
synonym: "acetohydrazino" RELATED [IUPAC:]
synonym: "2-acetylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:29809
name: cyanato group
synonym: "-OCN" RELATED [IUPAC:]
synonym: "cyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:29426
name: thiocyanato group
synonym: "thiocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SCN" RELATED [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:43164
name: L-homoserine lactone group
alt_id: CHEBI:30658
alt_id: CHEBI:43161
synonym: "[(3S)-2-oxotetrahydrofuran-3-yl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Hse>" RELATED [JCBN:]
synonym: "-Hsl" RELATED [JCBN:]
synonym: "HOMOSERINE LACTONE" RELATED [PDBeChem:]
synonym: "C4H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:51712
name: organic pentavalent group
is_a: CHEBI:33247

[Term]
id: CHEBI:52845
name: cyclic organic group
def: "An organic group that consists of a closed ring. It may be a substituent or a skeleton." []
synonym: "cyclic organic groups" RELATED [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:52846
name: cycloalkane ring
def: "A cyclic organic group that contains only singly bonded carbon atoms." []
synonym: "cycloalkane rings" RELATED [ChEBI:]
is_a: CHEBI:52845

[Term]
id: CHEBI:52847
name: cyclohexane ring
def: "A cycloalkane ring consisting of six singly bonded carbon atoms." []
synonym: "C6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52846

[Term]
id: CHEBI:52881
name: cyclopropane ring
def: "A cycloalkane ring consisting of three singly bonded carbon atoms." []
synonym: "C3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52846

[Term]
id: CHEBI:52849
name: organic heteromonocyclic ring
def: "A monocyclic organic group that contains both carbon and hetero atoms." []
synonym: "organic heterocyclic ring" RELATED [ChEBI:]
synonym: "organic heterocyclic rings" RELATED [ChEBI:]
synonym: "organic heteromonocyclic rings" RELATED [ChEBI:]
is_a: CHEBI:52845

[Term]
id: CHEBI:52848
name: pyran ring
def: "A mancude six-membered heteromonocyclic ring consisting of one oxygen atom and five carbon atoms and containing two double bonds." []
is_a: CHEBI:52849

[Term]
id: CHEBI:52851
name: 2H-pyran ring
def: "A pyran ring in which the double bonds are located at the 3,4- and 5,6-positions." []
synonym: "C5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52848

[Term]
id: CHEBI:52852
name: 4H-pyran ring
def: "A pyran ring in which the double bonds are located at the 2,3- and 5,6-positions." []
synonym: "C5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52848

[Term]
id: CHEBI:52883
name: isoxazole ring
def: "A mancude five-membered heteromonocyclic ring consisting of three carbon atoms, one nitrogen atom and one oxygen atom and containing two double bonds." []
synonym: "isoxazole rings" RELATED [ChEBI:]
synonym: "C3NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52884
name: pyridine ring
def: "A mancude six-membered heteromonocycle consisting of five carbon atoms and one oxygen atom and containing three double bonds." []
synonym: "pyridine rings" RELATED [ChEBI:]
synonym: "C5N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52908
name: beta-lactam ring
def: "A four-membered organic heteromonocyclic ring containing an amide group." []
synonym: "penam ring" RELATED [SUBMITTER:]
synonym: "beta-lactam ring" EXACT [ChEBI:]
synonym: "C3NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52909
name: gamma-lactam ring
def: "A five-membered organic heteromonocyclic ring containing an amide bond." []
synonym: "gamma-lactam ring" EXACT [ChEBI:]
synonym: "C4NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52910
name: delta-lactam ring
def: "A six-membered organic heteromonocyclic ring containing an amide bond." []
synonym: "delta-lactam ring" EXACT [ChEBI:]
synonym: "C5NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52938
name: lactone ring
def: "A organic heteromonocyclic ring that contains an ester (C(=O)O) linkage." []
synonym: "lactone rings" RELATED [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52937
name: beta-lactone ring
def: "A four-membered lactone ring." []
synonym: "beta-lactone rings" RELATED [ChEBI:]
synonym: "beta-lactone" RELATED [ChEBI:]
synonym: "beta-lactone ring" EXACT [ChEBI:]
synonym: "C3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52938

[Term]
id: CHEBI:52939
name: gamma-lactone ring
def: "A five-membered lactone ring." []
synonym: "gamma-lactone" RELATED [ChEBI:]
synonym: "gamma-lactone rings" RELATED [ChEBI:]
synonym: "gamma-lactone ring" EXACT [ChEBI:]
synonym: "C4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52938

[Term]
id: CHEBI:52940
name: delta-lactone ring
def: "A six-membered lactone ring." []
synonym: "delta-lactone rings" RELATED [ChEBI:]
synonym: "delta-lactone" RELATED [ChEBI:]
synonym: "delta-lactone ring" EXACT [ChEBI:]
synonym: "C5O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52938

[Term]
id: CHEBI:52882
name: cyclohexanone ring
def: "A cyclic organic group consisting of five singly bonded carbon atoms and one carbon atom doubly bonded to an oxygen atom." []
synonym: "C6O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52845

[Term]
id: CHEBI:52879
name: benzene ring
def: "A mancude six-membered monocyclic ring consisting of six carbon atoms and containing three double bonds." []
synonym: "C6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52845

[Term]
id: CHEBI:24403
name: glycosyl group
def: "A glycosyl group is a group obtained by removing the hydroxy group from the hemiacetal function of a monosaccharide and, by extension, of a lower oligosaccharide." []
synonym: "glycosyl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycosyl groups" RELATED [ChEBI:]
synonym: "groupe glycosyle" RELATED [IUPAC:]
is_a: CHEBI:33247

[Term]
id: CHEBI:24164
name: galactosyl group
def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a galactose and, by extension, of a lower oligosaccharide having galactose at the reducing end." []
is_a: CHEBI:24403

[Term]
id: CHEBI:22778
name: beta-D-galactosyl groups
is_a: CHEBI:24164

[Term]
id: CHEBI:16361
name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group
alt_id: CHEBI:57749
alt_id: CHEBI:22428
alt_id: CHEBI:12290
alt_id: CHEBI:10310
def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-N-acetylneuraminyl-2,3-beta-D-galactose." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C17H28NO13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22778

[Term]
id: CHEBI:17483
name: alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group
alt_id: CHEBI:10314
alt_id: CHEBI:12291
alt_id: CHEBI:22436
synonym: "5-acetamido-3,5-dideoxy-L-glycero-alpha-L-altro-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:]
synonym: "C28H45N2O21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22778

[Term]
id: CHEBI:16289
name: beta-D-galactosyl group
alt_id: CHEBI:12372
alt_id: CHEBI:57717
alt_id: CHEBI:10414
alt_id: CHEBI:22777
synonym: "beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-R" RELATED [UniProt:]
synonym: "beta-D-galactosyl" RELATED [ChEBI:]
synonym: "beta-D-Galp" RELATED [JCBN:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22778

[Term]
id: CHEBI:59095
name: alpha-D-galactosyl-(1->3)-D-galactosyl group
def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->3)-D-galactose." []
synonym: "3-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:]
synonym: "3-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:59431
name: alpha-D-galactosyl-(1->2)-D-galactosyl group
def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->2)-D-galactose." []
synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:]
synonym: "Gal(alpha1-2)Gal" RELATED [ChEBI:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:59496
name: beta-D-galactofuranosyl group
def: "The glycosyl group formed from beta-D-galactofuranose." []
synonym: "beta-galactofuranosyl group" RELATED [ChEBI:]
synonym: "beta-D-galactofuranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:5484
name: alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl group
def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose." []
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal group" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl-R" RELATED [UniProt:]
synonym: "C18H31O14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:16124
name: alpha-L-fucosyl-(1->2)-beta-D-galactosyl group
alt_id: CHEBI:57648
alt_id: CHEBI:10292
alt_id: CHEBI:12333
alt_id: CHEBI:5485
alt_id: CHEBI:22459
alt_id: CHEBI:12334
def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-L-fucosyl-(1->2)-beta-D-galactose." []
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal group" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl" RELATED [ChEBI:]
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucosyl-(1->2)-D-galactosyl-R" RELATED [KEGG COMPOUND:]
synonym: "Glycolipid alpha-L-fucosyl-1,2-beta-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl" RELATED [ChEBI:]
synonym: "alpha-L-Fucosyl-1,2-beta-D-galactoside" RELATED [KEGG COMPOUND:]
synonym: "Glycoprotein alpha-L-fucosyl-(1,2)-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-R" RELATED [UniProt:]
synonym: "C12H21O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:61248
name: alpha-D-galactosyl group
def: "A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactose." []
synonym: "alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactopyranosyl group" RELATED [ChEBI:]
synonym: "beta-D-galactosyl" RELATED [ChEBI:]
synonym: "C7H14O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24164

[Term]
id: CHEBI:24281
name: glucosyl group
def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a glucose and, by extension, of a lower oligosaccharide having glucose at the reducing end." []
synonym: "glucosyl groups" RELATED [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:17227
name: D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl group
alt_id: CHEBI:20963
alt_id: CHEBI:12939
alt_id: CHEBI:4144
alt_id: CHEBI:58063
def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose." []
synonym: "D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl" RELATED [ChEBI:]
synonym: "D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl group" RELATED [ChEBI:]
synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:]
synonym: "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C18H31O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24281

[Term]
id: CHEBI:20966
name: D-galactosyl-1,4beta-D-glucosyl group
is_a: CHEBI:24281

[Term]
id: CHEBI:24280
name: D-glucosyl group
def: "The glycosyl group formed from D-glucopyranose." []
synonym: "D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "glucopyranosyl group" RELATED [ChEBI:]
synonym: "glucosyl group" RELATED [ChEBI:]
synonym: "D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24281

[Term]
id: CHEBI:30684
name: alpha-D-glucosyl group
def: "The glycosyl group formed from alpha-D-glucopyranose." []
synonym: "alpha-glucopyranosyl group" RELATED [ChEBI:]
synonym: "alpha-glucosyl" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24280

[Term]
id: CHEBI:30697
name: beta-D-glucosyl group
def: "The glycosyl group formed from beta-D-glucopyranose." []
synonym: "beta-glucosyl" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-glucopyranosyl group" RELATED [ChEBI:]
synonym: "beta-D-glucosyl" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24280

[Term]
id: CHEBI:18018
name: D-galactosyl-(1->4)-beta-D-glucosyl group
alt_id: CHEBI:58350
alt_id: CHEBI:4145
alt_id: CHEBI:12940
def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of D-galactosyl-(1->4)-beta-D-glucose." []
synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "D-Galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:]
synonym: "D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24281

[Term]
id: CHEBI:60876
name: D-galactosyl-(1->4)-beta-D-glucose
def: "A glycosylglucose comprising beta-D-glucose having a D-galactosyl residue at the 4-position." []
synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-YYGGOMHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:61790
name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group
def: "A glucosyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GluNAc group" RELATED [ChEBI:]
synonym: "LDNF group" RELATED [ChEBI:]
synonym: "LDN-F" RELATED [ChEBI:]
synonym: "C22H37N2O14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24281

[Term]
id: CHEBI:24399
name: glycosaminyl group
is_a: CHEBI:24403

[Term]
id: CHEBI:24160
name: galactosaminyl group
is_a: CHEBI:24399

[Term]
id: CHEBI:21507
name: N-acetyl-D-galactosaminyl group
def: "A galactosaminyl group (D-configuration) in which the amino group at C-2 is acetylated. The group may be substituted with further mono- or oligo-saccharide groups." []
is_a: CHEBI:24160

[Term]
id: CHEBI:17850
name: beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:10305
alt_id: CHEBI:22429
alt_id: CHEBI:12296
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58294
is_a: CHEBI:21507

[Term]
id: CHEBI:16565
name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group
alt_id: CHEBI:10307
alt_id: CHEBI:22431
alt_id: CHEBI:12297
def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->3) to a galactose residue which is in turn linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "Neu5Ac-(alpha2,3)-Gal-(beta1,3)-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "Neu5Acalpha2-3Galbeta1-3GalNAcalpha-" RELATED [ChEBI:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60068
is_a: CHEBI:21507

[Term]
id: CHEBI:16901
name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:10306
alt_id: CHEBI:22430
alt_id: CHEBI:57943
alt_id: CHEBI:12298
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C26H43N2O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:15876
name: beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:22781
alt_id: CHEBI:12359
alt_id: CHEBI:57550
alt_id: CHEBI:10386
def: "The group obtained by removal of the anomeric hydroxyl group from beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosamine." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:17723
name: beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:58250
alt_id: CHEBI:10385
alt_id: CHEBI:22780
alt_id: CHEBI:12360
def: "An N-acetyl-D-galactosaminyl group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosamine" []
synonym: "2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:16117
name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group
alt_id: CHEBI:10387
alt_id: CHEBI:22785
alt_id: CHEBI:12361
def: "An N-acetyl-D-galactosaminyl group in which D-Gal is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "Galbeta1-3GalNAcalpha-" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-alpha-D-GalNAc-yl group" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [JCBN:]
synonym: "Gal-(beta1,3)-GalNAc-" RELATED [ChEBI:]
synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:22783
name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:12362
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranosyl" RELATED [JCBN:]
synonym: "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:17581
name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:12548
alt_id: CHEBI:7174
alt_id: CHEBI:21587
alt_id: CHEBI:58197
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:16250
name: N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:12550
alt_id: CHEBI:21586
alt_id: CHEBI:7173
alt_id: CHEBI:57696
alt_id: CHEBI:12445
def: "An N-acetyl-D-galactosaminyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosamine." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl group" RELATED [ChEBI:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62625
name: N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group
def: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl group with alpha-configuration at the reducing-end anomeric centre." []
synonym: "GlcNAcbeta1-3GalNAcalpha-" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->3)-alpha-D-GalNAc-yl" RELATED [ChEBI:]
synonym: "GlcNAc-(beta1,3)-GalNAc-" RELATED [ChEBI:]
synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:16250

[Term]
id: CHEBI:16478
name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:12446
alt_id: CHEBI:7177
alt_id: CHEBI:57786
alt_id: CHEBI:21590
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C24H40N3O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:60068
name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group(1-)
alt_id: CHEBI:57816
def: "Conjugate base of the alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." []
synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:]
synonym: "C25H40N2O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507
relationship: is_conjugate_base_of CHEBI:16565

[Term]
id: CHEBI:17806
name: N-acetyl-beta-D-galactosaminyl group
alt_id: CHEBI:7168
alt_id: CHEBI:12547
def: "The glycosyl group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-galactosamine." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl group" RELATED [CBN:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:58294
name: beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl(2-)
def: "The N-acetyl-D-galactosaminyl group arising from deprotonation of the two carboxy groups of the beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group; major species at pH 7.3." []
synonym: "beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl dianion" RELATED [ChEBI:]
synonym: "C36H56N3O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507
relationship: is_conjugate_base_of CHEBI:17850

[Term]
id: CHEBI:62623
name: N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which an N-acetyl-D-glucosaminyl group is linked beta(1->6) and a D-galactosyl unit is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "GlcNAc-(beta1,6)-[Gal-(beta1,3)]-GalNAc-" RELATED [ChEBI:]
synonym: "Galbeta1-3(GlcNAcbeta1-6)GalNAcalpha-" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc-yl group" RELATED [ChEBI:]
synonym: "C23H40N2O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62627
name: N-acetyl-beta-D-glucosyl-(1->6)-[N-acetyl-beta-D-glucosyl-(1->3)]-N-acetyl-alpha-D-galactosyl group
def: "An N-acetyl-D-galactosaminyl group in which two N-acetyl-beta-D-galactosaminyl groups are linked beta(1->3) and beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "GlcNAc-(beta1,6)-[GlcNAc-(beta1,3)]-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->6)-[beta-D-GlcNAc-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "GlcNAc-(beta1,3)-[GlcNAc-(beta1,6)]-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "GlcNAcbeta1-3(GlcNAcbeta1-6)GalNacalpha-" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H43N3O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62628
name: N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which a  D-GlcNAc is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "GlcNAc-(alpha1,3)-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-glucoopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "GlcNAcalpha1-3GalNAcalpha-" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H30N2O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62630
name: N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "GlcNAc-(beta1,6)-GalNAc(alpha1)" RELATED [ChEBI:]
synonym: "GlcNAcbeta1-6GalNAcalpha-" RELATED [ChEBI:]
synonym: "C17H30N2O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62632
name: N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which a second D-GalNAc is linked alpha(1->6) to the parent D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAc-(alpha1,6)-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "GalNAcalpha1-6GalNAcalpha-" RELATED [ChEBI:]
synonym: "C17H30N2O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62633
name: alpha-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which D-Gal is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "Galalpha1-3GalNAcalpha-" RELATED [ChEBI:]
synonym: "Gal-(alpha1,3)-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H27NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62634
name: alpha-N-acetylneuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "5-acetamido-3,5-dideoxy-Dglycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-6-O-(5-acetamido-3,5-dideoxy-Dglycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-alpha-D-galactopyranosyl" RELATED [IUPAC:]
synonym: "Neu5Acalpha2-6GalNAcalpha-" RELATED [ChEBI:]
synonym: "Neu5Ac-(alpha2,6)-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "C20H34N2O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62635
name: alpha-N-acetylneuraminyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) and a galactosyl group beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "Neu5Ac-(alpha2,6)-[Gal-(beta1,3)]-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "Galbeta1-3(Neu5Acalpha2-6)GalNAcalpha-" RELATED [ChEBI:]
synonym: "C26H44N2O18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:62636
name: alpha-N-acetylneuraminyl-(2->6)-[alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which a sialic acid (Neu5Ac) group is linked alpha(2->6) and an alpha-Neu5Ac-(1->3)-Gal group is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "Neu5Acalpha2-3Galbeta1-3(Neu5Ac2-6)GalNAcalpha-" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "Neu5Ac2-6(Neu5Acalpha2-3Galbeta1-3)GalNAcalpha-" RELATED [ChEBI:]
synonym: "Neu5Ac-(alpha2,6)-[Neu5Ac-(alpha2,3)-D-Gal-(beta1,3)]-alpha-D-GalNAc-(alpha1)" RELATED [ChEBI:]
synonym: "C37H61N3O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:63159
name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group
def: "An N-acetyl-D-galactosaminyl group in which beta-D-Gal-(1->4)-beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-alpha-D-galactopyranosy" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1-4GlcNAcbeta1-6GalNAcalpha-" RELATED [ChEBI:]
synonym: "Gal-(beta1,4)-GlcNAc-(beta1,6)-GalNAc(alpha1)" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc-yl group" RELATED [ChEBI:]
synonym: "C23H40N2O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21507

[Term]
id: CHEBI:24272
name: glucosaminyl group
is_a: CHEBI:24399

[Term]
id: CHEBI:21524
name: N-acetyl-D-glucosaminyl group
def: "A glucosaminyl group having D-configuration and an N-acetyl substituent." []
synonym: "2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24272

[Term]
id: CHEBI:18914
name: beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:12355
alt_id: CHEBI:527
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine." []
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-beta-D-galactosyl-(alpha-1,4-l-fucosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C20H34NO14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:18915
name: beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:12354
alt_id: CHEBI:57645
alt_id: CHEBI:529
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:17995
name: beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:18939
alt_id: CHEBI:544
alt_id: CHEBI:11170
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine." []
synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl(1->3)]-N-acetyl-D-glucosaminyl" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "1,4-beta-D-galactopyranosyl-(alpha-1,3-L-fucopyranosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "(1->4)-beta-D-galactosyl-[alpha-(1->3)-L-fucosyl]-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "C20H34NO14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:17571
name: beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:18940
alt_id: CHEBI:22787
alt_id: CHEBI:10388
alt_id: CHEBI:11171
alt_id: CHEBI:22779
alt_id: CHEBI:545
alt_id: CHEBI:12369
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine." []
synonym: "1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "(1->4)-beta-D-galactosyl-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:12357
name: beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl group
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosamine." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl" RELATED [ChEBI:]
synonym: "beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17571

[Term]
id: CHEBI:17785
name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:12312
alt_id: CHEBI:60181
alt_id: CHEBI:22376
alt_id: CHEBI:10237
alt_id: CHEBI:22381
def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine." []
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "Gal(alpha1->3)-Gal(beta1->4)-GlcNAc-R" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNHAc-R" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNHAc-R" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "C20H34NO15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:21580
name: N-acetyl-beta-D-glucosaminyl-1,2-(N-acetyl-beta-D-glucosaminyl-1,6)-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group
is_a: CHEBI:21524

[Term]
id: CHEBI:21581
name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl,1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group
is_a: CHEBI:21524

[Term]
id: CHEBI:21582
name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-(N-acetyl-beta-D-glucosaminyl-1,4)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group
is_a: CHEBI:21524

[Term]
id: CHEBI:21583
name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-mannopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:16059
name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:12549
alt_id: CHEBI:21588
alt_id: CHEBI:57624
alt_id: CHEBI:7175
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:16198
name: N-acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group
alt_id: CHEBI:21593
alt_id: CHEBI:12551
alt_id: CHEBI:57675
alt_id: CHEBI:7180
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:55471
name: N-acetyl-beta-D-glucosaminyl group
def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment." []
synonym: "N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "C8H14NO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:55439
name: N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group
def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment and an N-acetyl-beta-D-galactosaminyl residue attached at the 4-position via a beta-linkage." []
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:55471

[Term]
id: CHEBI:12308
name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl group
def: "An N-acetyl-beta-D-glucosaminyl group having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranossyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl groups" RELATED [ChEBI:]
synonym: "C21H37NO15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:55471

[Term]
id: CHEBI:60104
name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group
def: "A group obtained by removing the hydroxy group from the hemiacetal function of  alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" []
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524
relationship: is_conjugate_acid_of CHEBI:60105

[Term]
id: CHEBI:60105
name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl(1-) group
def: "The conjugate base of the alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group; major species at pH 7.3." []
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl anion" RELATED [ChEBI:]
synonym: "C25H40N2O18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
is_a: CHEBI:21524
relationship: is_conjugate_base_of CHEBI:60104

[Term]
id: CHEBI:59031
name: 3-O-\{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl\}-2,6-bis-O-\{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl\}-beta-D-Man-(1->4) -beta-D-GlcNAc-(1->4)-3-O-[(1S)-2-hydroxy-1-\{[(2S)-1-hydroxypropan-2-yl]oxy\}ethyl]-D-GlcNAc-yl group
def: "Trisaccharide moiety resulting from periodate treatment of the N-glycan phytohemaglutinin(PHA). In the structure, the asterisk represents the point of attachment to an asparagine residue in the protein part of the originating glycoprotein." []
synonym: "N-glycan from PHA" RELATED [ChEBI:]
synonym: "3-O-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-2,6-bis-O-{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-3-O-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}ethyl]-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PI-treated PHA N-glycan" RELATED [ChEBI:]
synonym: "N-glycan from phytohemagglutinin" RELATED [ChEBI:]
synonym: "periodate-treated PHA N-glycan" RELATED [ChEBI:]
synonym: "C43H80N2O30" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:59172
name: alpha-Gal epitope
def: "A trisaccharide antigen comprising one N-glucosamine and two galactose residues, linked as shown; found in all animals apart from Old World primates and humans. The main xenoantigen hampering the success of clinical xenotransplantation." []
synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl group" RELATED [ChEBI:]
synonym: "alpha-D-Gal(1->3)-beta-D-Gal(1->4)-D-GlcNAc-yl group" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp-NAc-yl group" RELATED [ChEBI:]
synonym: "alpha-galactosyl epitope" RELATED [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:62100
name: alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-yl group
def: "A glucosaminyl group derived from alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "DF-LDN-DF group" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "Fucalpha1-2Fucalpha1-3GalNAcbeta1-4(Fucalpha1-2Fucalpha1-3)GlcNAcbeta1-" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-yl group" RELATED [ChEBI:]
synonym: "C40H67N2O26" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:62102
name: alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-yl group
def: "A glucosaminyl group derived from alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc." []
synonym: "F-LDN-F group" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-yl group" RELATED [ChEBI:]
synonym: "Fucalpha1-3GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "C28H47N2O18" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:62189
name: alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-yl group
def: "A glucosaminyl group derived from alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc." []
synonym: "Fuc(alpha1-3)GalNAc(beta1-4)GlcNAc(beta1-)" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "alpha-L-fucoopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-yl group" RELATED [ChEBI:]
synonym: "F-LDN group" RELATED [ChEBI:]
synonym: "C22H37N2O14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:62190
name: beta-D-GalNAc-(1->4)-beta-D-GlcNAc-yl group
def: "A glucosaminyl group derived from beta-D-GalNAc-(1->4)-beta-D-GlcNAc." []
synonym: "LDN group" RELATED [ChEBI:]
synonym: "-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group" RELATED [ChEBI:]
synonym: "GalNAc(beta1-4)GlcNAc(beta1-)" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-yl group" RELATED [ChEBI:]
synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24272

[Term]
id: CHEBI:24770
name: iduronosyl group
is_a: CHEBI:24403

[Term]
id: CHEBI:24845
name: 5'-inosinyl group
synonym: "inosinyl group" RELATED [ChEBI:]
synonym: "5'-inosinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N4O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:25171
name: mannosyl groups
def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of a mannose and, by extension, of a lower oligosaccharide having mannose at the reducing end." []
synonym: "mannosyl group" RELATED [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:18638
name: (N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group
synonym: "(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group" EXACT [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:22406
name: alpha-D-mannosyl-1,3-(r1)-beta-D-mannosyl group
is_a: CHEBI:25171

[Term]
id: CHEBI:25170
name: mannosyl group
is_a: CHEBI:25171

[Term]
id: CHEBI:30689
name: alpha-mannosyl group
synonym: "alpha-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-mannosyl" RELATED [ChEBI:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25170

[Term]
id: CHEBI:12384
name: beta-D-mannosyl group
def: "A group obtained by removing the hydroxy group from the hemiacetal function of beta-D-mannose." []
synonym: "beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25170

[Term]
id: CHEBI:32618
name: N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannosyl group
alt_id: CHEBI:11716
alt_id: CHEBI:21584
alt_id: CHEBI:7171
alt_id: CHEBI:11715
def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannose." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" RELATED [KEGG COMPOUND:]
synonym: "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C20H34NO15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:32890
name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl group
alt_id: CHEBI:7172
alt_id: CHEBI:21585
def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannose." []
synonym: "N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:21589
name: N-acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:32601
name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl group
alt_id: CHEBI:11456
alt_id: CHEBI:21591
alt_id: CHEBI:7178
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:32602
name: 2,4,6-tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl group
alt_id: CHEBI:11434
alt_id: CHEBI:7179
alt_id: CHEBI:21592
def: "A group obtained by removing the hydroxy group from the hemiacetal function of 2,4,6-tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannose." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:32591
name: alpha-D-mannosyl-(1->3)-beta-D-mannosyl group
alt_id: CHEBI:11731
def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->3)-beta-D-mannose." []
synonym: "3-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:]
synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-1,3-beta-D-mannosyl group" RELATED [ChEBI:]
synonym: "3-(alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:59576
name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group
def: "A (1->2)-beta-linked trimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." []
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:]
synonym: "(1->2)-beta-linked mannose trisaccharide" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "C18H31O15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:59577
name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group
def: "A (1->2)-beta-linked dimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." []
synonym: "beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1->2)-beta-linked mannose disaccharide" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:12193
name: alpha-D-mannosyl-(1->6)-beta-D-mannosyl group
def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->6)-beta-D-mannose." []
synonym: "6-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:]
synonym: "6-(alpha-D-Mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:11936
name: N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-mannosyl group
def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-mannose." []
synonym: "4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N-acetyl-beta-D-glucosaminyl)-beta-D-mannosyl group" RELATED [ChEBI:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:22407
name: alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl group
alt_id: CHEBI:10264
def: "A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannose." []
synonym: "alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44NO20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:11714
name: 3-(2,4-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl group
alt_id: CHEBI:7176
def: "A group obtained by removing the hydroxy group from the hemiacetal function of 3-(2,4-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannose." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1D2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1D4)]-alpha-D-mannopyranosyl-(1D3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H47N2O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:17651
name: 6-(2,6-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl group
alt_id: CHEBI:12186
alt_id: CHEBI:2157
def: "A group obtained by removing the hydroxy group from the hemiacetal function of 6-(2,6-bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannose." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:]
synonym: "C29H50N2O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:17182
name: N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl group
alt_id: CHEBI:12187
alt_id: CHEBI:2158
alt_id: CHEBI:12188
def: "A group obtained by removing the hydroxy group from the hemiacetal function of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannose." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 2)-alpha-D-mannopyranosyl-(1-> 6)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(2-[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [UniProt:]
synonym: "C21H37NO15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:62147
name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group
def: "A mannosyl group derived from (1->2)-beta-D-mannotetraose." []
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:]
synonym: "C24H41O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:62151
name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group
def: "A mannosyl group derived from (1->2)-beta-D-mannopentaose." []
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "C30H51O25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:62153
name: beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group
def: "A mannosyl group derived from (1->2)-beta-D-mannohexaose." []
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H61O30" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25171

[Term]
id: CHEBI:25509
name: neuraminosyl group
is_a: CHEBI:24403

[Term]
id: CHEBI:25510
name: neuraminoyl group
synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carbonyl" RELATED [IUPAC:]
synonym: "neuraminoyl" RELATED [ChEBI:]
synonym: "C9H16NO7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:26566
name: ribosyl groups
is_a: CHEBI:24403

[Term]
id: CHEBI:22259
name: adenosinediphosphoribosyl group
synonym: "ADPribosyl" RELATED [ChEBI:]
synonym: "C15H22N5O13P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26566

[Term]
id: CHEBI:26565
name: ribosyl group
synonym: "ribosyl" RELATED [ChEBI:]
synonym: "ribofuranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26566

[Term]
id: CHEBI:30720
name: 2-deoxyribosyl group
synonym: "2-deoxypentofuranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxyribosyl" RELATED [ChEBI:]
synonym: "C5H9O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26566

[Term]
id: CHEBI:26668
name: sialosyl group
def: "A glycosyl group derived by removal of the exomeric hydroxy group from any of the sialic acids." []
is_a: CHEBI:24403

[Term]
id: CHEBI:59391
name: L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl group
def: "A diglycosyl group consisting of two L-glycero-alpha-D-manno-heptopyranosyl residues joined by a (1->7)-linkage." []
synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl group" RELATED [ChEBI:]
synonym: "7-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:59574
name: 2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl group
def: "A glycosyl group corresponding to the oligosaccharide portion of glycoprotein BclA." []
synonym: "BclA oligosacharide" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl" RELATED [IUPAC:]
synonym: "2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group" RELATED [ChEBI:]
synonym: "C24H42NO13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:59595
name: arabinofuranosyl group
def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of an arabinofuranose and, by extension, of a lower oligosaccharide having arabinofuranose at the reducing end." []
synonym: "arabinofuranosyl groups" RELATED [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:59592
name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group
def: "A hexaarabinofuranosyl group corresponding to part of the arabinogalactan portion of the lipoarabinomannan from Mycobacterium tuberculosis." []
synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl" RELATED [ChEBI:]
synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl group" RELATED [ChEBI:]
synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl group" RELATED [ChEBI:]
synonym: "beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group" RELATED [ChEBI:]
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:]
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:]
synonym: "hexa-Araf" RELATED [ChEBI:]
synonym: "C30H49O24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:59595

[Term]
id: CHEBI:61264
name: pectic arabinan
def: "Arabinofuranosyl groups which are arabinan side chains of pectin composed of alpha-(1->5)-linked Araf residues, and which can be further branched by alpha-L-Araf units at O-2 and/or O-3." []
is_a: CHEBI:59595

[Term]
id: CHEBI:59596
name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo(1->3)-alpha-D-Rhap4NFo-yl group
def: "A glycosyl group consisting of three 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." []
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo(1->3)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:]
synonym: "C21H34N3O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:59597
name: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group
def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." []
synonym: "alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:59598
name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group
def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues joined by alpha-(1->2)-linkages; corresponds to part of the A and M antigens from Brucella species." []
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:]
synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:]
synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:62155
name: beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl group
def: "A glycosyl group derived from beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranose" []
synonym: "beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl-(1->2)-2-thio-beta-D-mannosyl group" RELATED [ChEBI:]
synonym: "C18H31O13S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:62688
name: fucosyl group
def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of an fucose (6-deoxygalactose) and, by extension, of a lower oligosaccharide having fucose at the reducing end." []
synonym: "fucosyl groups" RELATED [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:62687
name: N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-fucosyl group
def: "A fucosyl group in which D-GlcNAc is linked beta(1->3) to  an L-fucose group which has alpha-configuration at its anomeric centre." []
synonym: "GalNAcbeta1-3Fucalpha-" RELATED [ChEBI:]
synonym: "GalNAc-(beta1,3)-Fuc-(alpha1)" RELATED [ChEBI:]
synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-galactopyranosyl" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24NO9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:62688

[Term]
id: CHEBI:62689
name: beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl group
def: "A fucosyl group in which a beta-D-Gal-(1->4)-D-GlcNAc unit is linked beta(1->3) to an L-fucose group which has alpha-configuration at its anomeric centre." []
synonym: "Galbeta1-4GalNAcbeta1-3Fucalpha-" RELATED [ChEBI:]
synonym: "Gal-(beta1,4)-GalNAc-(beta1,3)-Fuc-(alpha1)" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34NO14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:62688

[Term]
id: CHEBI:62691
name: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl group
def: "A fucosyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->3) to a beta-D-Gal-(1->4)-D-GlcNAc unit which is itself linked beta(1->3) to an L-fucose group which has alpha-configuration at its anomeric centre." []
synonym: "Neu5Ac(alpha2,3)Gal(beta1,4)GlcNAc(beta1,3)Fuc(alpha1)" RELATED [ChEBI:]
synonym: "Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Fucalpha-" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H51N2O22" RELATED FORMULA [ChEBI:]
is_a: CHEBI:62688

[Term]
id: CHEBI:33285
name: heteroorganic entity
def: "A heteroorganic entity is an organic molecular entity in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." []
synonym: "heteroorganic entities" RELATED [ChEBI:]
synonym: "organoelement compounds" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:25710
name: organophosphorus compound
def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." []
synonym: "organophosphorus compound" EXACT [ChEBI:]
synonym: "organophosphorus compounds" RELATED [ChEBI:]
is_a: CHEBI:26082
is_a: CHEBI:33285

[Term]
id: CHEBI:25716
name: organothiophosphorus compound
def: "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond." []
synonym: "organothiophosphorus compounds" RELATED [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:25710

[Term]
id: CHEBI:39093
name: organophosphorus pesticide
synonym: "organophosphorus pesticides" RELATED [ChEBI:]
is_a: CHEBI:25710

[Term]
id: CHEBI:25711
name: organophosphorus insecticide
synonym: "organophosphorus insecticides" RELATED [ChEBI:]
is_a: CHEBI:39093

[Term]
id: CHEBI:25708
name: organophosphate insecticide
synonym: "organophosphate insecticides" RELATED [ChEBI:]
is_a: CHEBI:25711

[Term]
id: CHEBI:25715
name: organothiophosphate insecticide
synonym: "organothiophosphate insecticides" RELATED [ChEBI:]
synonym: "organophosphorothioate insecticide" RELATED [ChEBI:]
is_a: CHEBI:25711

[Term]
id: CHEBI:28055
name: Aminoparathion
alt_id: CHEBI:2657
alt_id: CHEBI:22518
is_a: CHEBI:25715

[Term]
id: CHEBI:39092
name: organophosphorus nematicide
synonym: "organophosphorus nematicides" RELATED [ChEBI:]
is_a: CHEBI:39093

[Term]
id: CHEBI:39094
name: organophosphate nematicide
synonym: "organophosphate nematicides" RELATED [ChEBI:]
is_a: CHEBI:39092

[Term]
id: CHEBI:24532
name: organic heterocyclic compound
def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." []
synonym: "organic heterocyclic compounds" RELATED [ChEBI:]
synonym: "organic heterocycle" RELATED [ChEBI:]
is_a: CHEBI:33285
is_a: CHEBI:5686
is_a: CHEBI:33832

[Term]
id: CHEBI:25693
name: organic heteromonocyclic compound
synonym: "organic heteromonocyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:33670

[Term]
id: CHEBI:22681
name: aziridines
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:51320
name: vinylaziridines
def: "Vinylaziridine and its substitution derivatives." []
synonym: "ethenylaziridines" RELATED [ChEBI:]
is_a: CHEBI:22681

[Term]
id: CHEBI:51319
name: vinylaziridine
synonym: "ethenylaziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51320

[Term]
id: CHEBI:51318
name: 2-vinylaziridine
def: "A vinylaziridine that consists of aziridine having a single vinyl group located at position 2." []
synonym: "2-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C=CC1CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQRSDAJKJORZLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51319
is_a: CHEBI:51322

[Term]
id: CHEBI:51317
name: 1-vinylaziridine
def: "A vinylaziridine that consists of aziridine having a single vinyl group located at position 1." []
synonym: "N-Vinylethylenimine" RELATED [NIST Chemistry WebBook:]
synonym: "1-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Vinylaziridine" RELATED [ChemIDplus:]
synonym: "N-Vinylethyleneimine" RELATED [ChemIDplus:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C=CN1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZNJDNKFUXILTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51319
is_a: CHEBI:51321

[Term]
id: CHEBI:51321
name: 1-vinylaziridines
def: "1-vinylaziridine and its substitution derivatives." []
synonym: "N-vinylaziridines" RELATED [ChEBI:]
is_a: CHEBI:51320

[Term]
id: CHEBI:51322
name: 2-vinylaziridines
def: "2-vinylaziridine and its substitution derivatives." []
is_a: CHEBI:51320

[Term]
id: CHEBI:23677
name: diazole
def: "Either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." []
synonym: "diazoles" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:24780
name: imidazoles
def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." []
is_a: CHEBI:23677

[Term]
id: CHEBI:20432
name: imidazolone
synonym: "imidazolones" RELATED [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:27850
name: 4-oxo-4,5-dihydroimidazole-5-acetic acid
alt_id: CHEBI:20429
alt_id: CHEBI:1885
def: "An imidazolone that has formula C5H6N2O3." []
synonym: "(4-oxo-4,5-dihydro-1H-imidazol-5-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-imidazolone-5-acetate" RELATED [ChEBI:]
synonym: "4-imidazoleacetate" RELATED [ChEBI:]
synonym: "Imidazolone acetate" RELATED [KEGG COMPOUND:]
synonym: "4-Imidazolone-5-acetate" RELATED [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1NC=NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSZJBFGOEAJYFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20432

[Term]
id: CHEBI:24781
name: imidazolinone
is_a: CHEBI:38101
is_a: CHEBI:20432

[Term]
id: CHEBI:51022
name: 1,3-dihydro-2H-imidazol-2-one
def: "An imidazolinone that has formula C3H4N2O." []
synonym: "1,3-dihydro-2H-imidazol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-imidazolin-2-one" RELATED [ChemIDplus:]
synonym: "C3H4N2O" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]cc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AICIYIDUYNFPRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24781

[Term]
id: CHEBI:51023
name: 1,5-dihydro-4H-imidazol-4-one
def: "An imidazolinone that has formula C3H4N2O." []
synonym: "1,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C1CNC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24781

[Term]
id: CHEBI:28470
name: 3,5-dihydro-4H-imidazol-4-one
alt_id: CHEBI:2083
alt_id: CHEBI:20428
alt_id: CHEBI:1884
def: "An imidazolinone that has formula C3H4N2O." []
synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:]
synonym: "Imidazolone" RELATED [KEGG COMPOUND:]
synonym: "3,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:]
synonym: "C3H4N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CN=CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CAAMSDWKXXPUJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24781

[Term]
id: CHEBI:22512
name: aminoimidazole
synonym: "aminoimidazoles" RELATED [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:16607
name: 4-aminoimidazole
alt_id: CHEBI:11963
alt_id: CHEBI:20543
alt_id: CHEBI:1788
alt_id: CHEBI:2033
def: "An aminoimidazole that has formula C3H5N3." []
synonym: "1H-imidazol-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "5-Aminoimidazole" RELATED [KEGG COMPOUND:]
synonym: "C3H5N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c[nH]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22512

[Term]
id: CHEBI:28502
name: tolazoline
alt_id: CHEBI:9614
alt_id: CHEBI:27018
def: "An imidazole that has formula C10H12N2." []
synonym: "2-benzyl-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Benzylimidazoline" RELATED [ChemIDplus:]
synonym: "2-Benzyl-2-imidazoline" RELATED [ChemIDplus:]
synonym: "2-Benzyl-4,5-imidazoline" RELATED [ChemIDplus:]
synonym: "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole" RELATED [KEGG COMPOUND:]
synonym: "Tolazoline" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN=C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JIVZKJJQOZQXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:3764
name: clotrimazole
def: "An imidazole that has formula C22H17ClN2." []
synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" RELATED [NIST Chemistry WebBook:]
synonym: "Mycelex (TN)" RELATED [KEGG DRUG:]
synonym: "1-(o-Chlorotrityl)imidazole" RELATED [ChemIDplus:]
synonym: "Lotrimin (TN)" RELATED [KEGG DRUG:]
synonym: "Clotrimazole" EXACT [KEGG COMPOUND:]
synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" RELATED [NIST Chemistry WebBook:]
synonym: "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clotrimazole" EXACT [KEGG DRUG:]
synonym: "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole" RELATED [ChemIDplus:]
synonym: "C22H17ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:36683

[Term]
id: CHEBI:4754
name: econazole
def: "An ether that has formula C18H15Cl3N2O." []
synonym: "Econazole" EXACT [KEGG COMPOUND:]
synonym: "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:]
synonym: "(+-)-Econazole" RELATED [ChemIDplus:]
synonym: "C18H15Cl3N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:25698
is_a: CHEBI:36683

[Term]
id: CHEBI:6923
name: miconazole
alt_id: CHEBI:108917
def: "An imidazole antifungal agent, commonly applied topically (to the skin) or mucus membranes to cure fungal infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes." []
synonym: "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:]
synonym: "Monistat IV (TN)" RELATED [KEGG DRUG:]
synonym: "Miconazole" EXACT [KEGG DRUG:]
synonym: "Daktarin IV" RELATED [ChemIDplus:]
synonym: "1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole" RELATED [ChEMBL:]
synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:25698
is_a: CHEBI:36683

[Term]
id: CHEBI:38308
name: N-acylimidazole
synonym: "N-acylimidazoles" RELATED [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:27449
name: N-propanoylimidazole
alt_id: CHEBI:21783
alt_id: CHEBI:7335
def: "An N-acylimidazole compound having propanoyl as the acyl group." []
synonym: "Propionylimidazolide" RELATED [ChemIDplus:]
synonym: "1-(1H-imidazol-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Propionylimidazole" RELATED [ChemIDplus:]
synonym: "1-(1-Oxopropyl)-1H-imidazole" RELATED [ChemIDplus:]
synonym: "N-Propanoylimidazole" EXACT [KEGG COMPOUND:]
synonym: "N-Propionylimidazole" RELATED [KEGG COMPOUND:]
synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)n1ccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDBUORNHWAZSNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38308

[Term]
id: CHEBI:16984
name: N-acetylimidazole
alt_id: CHEBI:7204
alt_id: CHEBI:12467
alt_id: CHEBI:21611
def: "A N-acylimidazole that has formula C5H6N2O." []
synonym: "1-Acetylimidazole" RELATED [NIST Chemistry WebBook:]
synonym: "1-acetyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylimidazole" RELATED [NIST Chemistry WebBook:]
synonym: "N-Acetylimidazole" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)n1ccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIHYIVKEECZGOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38308

[Term]
id: CHEBI:2948
name: azathioprine
def: "A thiopurine that has formula C9H7N7O2S." []
synonym: "Imuran (TN)" RELATED [KEGG DRUG:]
synonym: "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine" RELATED [ChemIDplus:]
synonym: "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine" RELATED [ChemIDplus:]
synonym: "C9H7N7O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35666
is_a: CHEBI:35716
is_a: CHEBI:24780

[Term]
id: CHEBI:46901
name: N-arylimidazole
synonym: "N-arylimidazoles" RELATED [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:39831
name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
is_a: CHEBI:38298
is_a: CHEBI:46901
is_a: CHEBI:48535

[Term]
id: CHEBI:39902
name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
is_a: CHEBI:46901
is_a: CHEBI:38298
is_a: CHEBI:48535

[Term]
id: CHEBI:45254
name: (1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy\}-1-benzofuran-2-yl)methanone
is_a: CHEBI:38830
is_a: CHEBI:38198
is_a: CHEBI:24780

[Term]
id: CHEBI:48117
name: 1-glycosylimidazole
synonym: "1-glycosylimidazoles" RELATED [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:21731

[Term]
id: CHEBI:47895
name: 1-(2-deoxyribosyl)imidazole
synonym: "1-(2-deoxyribosyl)imidazoles" RELATED [ChEBI:]
is_a: CHEBI:48117

[Term]
id: CHEBI:37293
name: 1-ribosylimidazole
synonym: "1-ribosylimidazoles" RELATED [ChEBI:]
is_a: CHEBI:48117

[Term]
id: CHEBI:41471
name: (3S,8aR)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
is_a: CHEBI:48337
is_a: CHEBI:24780

[Term]
id: CHEBI:45452
name: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
is_a: CHEBI:37143
is_a: CHEBI:38338
is_a: CHEBI:24780

[Term]
id: CHEBI:48552
name: medetomidine
def: "An imidazole that has formula C13H16N2." []
synonym: "medetomidine" RELATED INN [ChemIDplus:]
synonym: "medetomidinum" RELATED INN [ChemIDplus:]
synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "medetomidina" RELATED INN [ChemIDplus:]
synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChEBI:]
synonym: "C13H16N2" RELATED FORMULA [ChEBI:]
synonym: "CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:4466
name: dexmedetomidine
def: "A medetomidine that has formula C13H16N2." []
synonym: "dexmedetomidina" RELATED INN [ChemIDplus:]
synonym: "dexmedetomidinum" RELATED INN [ChemIDplus:]
synonym: "dexmedetomidine" RELATED INN [ChemIDplus:]
synonym: "Dexmedetomidine" EXACT [KEGG COMPOUND:]
synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChemIDplus:]
synonym: "MPV 1440" RELATED [IUPHAR:]
synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48552

[Term]
id: CHEBI:48555
name: levomedetomidine
def: "A medetomidine that has formula C13H16N2." []
synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-LLVKDONJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48552

[Term]
id: CHEBI:48587
name: piperidinylimidazole
synonym: "piperidinylimidazoles" RELATED [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:24780

[Term]
id: CHEBI:47188
name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
is_a: CHEBI:38338
is_a: CHEBI:36683
is_a: CHEBI:48587

[Term]
id: CHEBI:47175
name: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
is_a: CHEBI:36683
is_a: CHEBI:38338
is_a: CHEBI:48587

[Term]
id: CHEBI:39490
name: 4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl\}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:48587
is_a: CHEBI:48588

[Term]
id: CHEBI:45508
name: 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine
is_a: CHEBI:37143
is_a: CHEBI:38338
is_a: CHEBI:48587
is_a: CHEBI:48588

[Term]
id: CHEBI:11041
name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid
def: "An imidazole that has formula C6H8N2O3." []
synonym: "3-[(5S)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC[C@@H]1NC=NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEXMLHKQVUFYME-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
relationship: is_conjugate_acid_of CHEBI:57255

[Term]
id: CHEBI:46557
name: zoledronic acid
def: "An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position." []
synonym: "ZOLEDRONIC ACID" EXACT [PDBeChem:]
synonym: "Reclast" RELATED BRAND_NAME [DrugBank:]
synonym: "zoledronic acid" RELATED INN [ChemIDplus:]
synonym: "(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid" RELATED [ChemIDplus:]
synonym: "(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid" RELATED [ChemIDplus:]
synonym: "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ZOL" RELATED [DrugBank:]
synonym: "C5H10N2O7P2" RELATED FORMULA [ChEBI:]
synonym: "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:26069

[Term]
id: CHEBI:6909
name: metronidazole
def: "An imidazole that has formula C6H9N3O3." []
synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:]
synonym: "metronidazole" RELATED INN [KEGG DRUG:]
synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Klont" RELATED BRAND_NAME [DrugBank:]
synonym: "Trichex" RELATED BRAND_NAME [DrugBank:]
synonym: "1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrogel" RELATED BRAND_NAME [DrugBank:]
synonym: "Noritate" RELATED BRAND_NAME [DrugBank:]
synonym: "Nidagel" RELATED BRAND_NAME [DrugBank:]
synonym: "Fossyol" RELATED BRAND_NAME [DrugBank:]
synonym: "Klion" RELATED BRAND_NAME [DrugBank:]
synonym: "Novonidazol" RELATED BRAND_NAME [DrugBank:]
synonym: "Arilin" RELATED BRAND_NAME [DrugBank:]
synonym: "Clont" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrogel-Vaginal" RELATED BRAND_NAME [DrugBank:]
synonym: "Zadstat" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrocream" RELATED BRAND_NAME [DrugBank:]
synonym: "Entizol" RELATED BRAND_NAME [DrugBank:]
synonym: "Nalox" RELATED BRAND_NAME [DrugBank:]
synonym: "Protostat" RELATED BRAND_NAME [DrugBank:]
synonym: "Trikacide" RELATED BRAND_NAME [DrugBank:]
synonym: "Trichopol" RELATED BRAND_NAME [DrugBank:]
synonym: "Tricowas B" RELATED BRAND_NAME [DrugBank:]
synonym: "Trikozol" RELATED BRAND_NAME [DrugBank:]
synonym: "Vagilen" RELATED BRAND_NAME [DrugBank:]
synonym: "Efloran" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrolyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrotop" RELATED BRAND_NAME [DrugBank:]
synonym: "Vagimid" RELATED BRAND_NAME [DrugBank:]
synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:]
synonym: "C6H9N3O3" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:5862
name: idazoxan
def: "A ring assembly that has formula C11H12N2O2." []
synonym: "idazoxan" RELATED INN [ChemIDplus:]
synonym: "2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "idazoxano" RELATED INN [ChemIDplus:]
synonym: "idazoxanum" RELATED INN [ChemIDplus:]
synonym: "idazoxane" RELATED INN [ChemIDplus:]
synonym: "Idazoxan" EXACT [KEGG COMPOUND:]
synonym: "4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole" RELATED [ChemIDplus:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN=C(N1)C1COc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:36820

[Term]
id: CHEBI:51053
name: (S)-idazoxan
def: "An idazoxan that has formula C11H12N2O2." []
synonym: "2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(COc2ccccc2O1)C1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5862

[Term]
id: CHEBI:51054
name: (R)-idazoxan
def: "An idazoxan that has formula C11H12N2O2." []
synonym: "2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(COc2ccccc2O1)C1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5862

[Term]
id: CHEBI:51368
name: lofexidine
def: "An imidazole that has formula C11H12Cl2N2O." []
synonym: "lofexidine" RELATED INN [WHO MedNet:]
synonym: "lofexidina" RELATED INN [WHO MedNet:]
synonym: "2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "lofexidinum" RELATED INN [WHO MedNet:]
synonym: "2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline" RELATED [ChemIDplus:]
synonym: "lofexidine" RELATED INN [ChemIDplus:]
synonym: "C11H12Cl2N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:52721
name: 2-chloroimidazole
def: "An imidazole compound having a chloro substituent at the 2-position." []
synonym: "2-chloro-1H-imidazole" RELATED [ChEBI:]
synonym: "C3H3ClN2" RELATED FORMULA [ChEBI:]
synonym: "Clc1ncc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCVXSFKKWXMYPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
relationship: is_conjugate_base_of CHEBI:52719

[Term]
id: CHEBI:53432
name: 1-benzyl-2-chloromethylimidazole
def: "An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively." []
synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11ClN2" RELATED FORMULA [ChEBI:]
synonym: "ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDIVGSUHQVOULM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:53420
name: poly(N-vinylimidazole) macromolecule
def: "A macromolecule composed of repeating 1-ethylimidazole units." []
synonym: "poly(N-vinylimidazole)" RELATED [ChEBI:]
synonym: "Poly(N-vinylimidazole)" RELATED [ChemIDplus:]
synonym: "poly(1-ethenyl-1H-imidazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyvinylimidazole" RELATED [ChemIDplus:]
synonym: "N-Vinylimidazole polymer" RELATED [ChemIDplus:]
synonym: "poly[1-(1H-imidazol-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poly(vinylimidazole)" RELATED [ChemIDplus:]
synonym: "PVIM" RELATED [SUBMITTER:]
synonym: "1-Vinylimidazole homopolymer" RELATED [ChemIDplus:]
synonym: "Poly(1-vinylimidazole)" RELATED [ChemIDplus:]
synonym: "N-Vinylimidazole homopolymer" RELATED [ChemIDplus:]
synonym: "(C5H6N2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242
is_a: CHEBI:24780

[Term]
id: CHEBI:61641
name: poly(N-vinylimidazole) polymer
def: "A poly(vinyl) polymer, composed of poly(N-vinylimidazole) macromolecules." []
synonym: "Polyvinylimidazole" RELATED [ChEBI:]
synonym: "poly(N-vinylimidazole)" RELATED [ChEBI:]
synonym: "N-Vinylimidazole homopolymer" RELATED [ChEBI:]
synonym: "Poly(1-vinylimidazole)" RELATED [ChEBI:]
synonym: "Poly(vinylimidazole)" RELATED [ChEBI:]
synonym: "PVIM" RELATED [ChEBI:]
synonym: "N-Vinylimidazole polymer" RELATED [ChEBI:]
synonym: "1-Vinylimidazole homopolymer" RELATED [ChEBI:]
synonym: "Poly(N-vinylimidazole)" RELATED [ChEBI:]
is_a: CHEBI:61614

[Term]
id: CHEBI:53552
name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole
synonym: "ClCC1=NCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFBPRBZDQSMTKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:253342
name: alosetron
def: "A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position." []
synonym: "alosetron" RELATED INN [KEGG DRUG:]
synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one" RELATED [ChemIDplus:]
synonym: "C17H18N4O" RELATED FORMULA [ChEBI:]
synonym: "Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48888
is_a: CHEBI:24780

[Term]
id: CHEBI:113454
name: 1-methyl-1H-imidazole
def: "A 1H-imidazole having a methyl substituent at the N-1 position." []
synonym: "1-Methylimidazole" RELATED [ChemIDplus:]
synonym: "1-methyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylimidazole" RELATED [ChemIDplus:]
synonym: "C4H6N2" RELATED FORMULA [ChEBI:]
synonym: "Cn1ccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:7847
name: oxmetidine
def: "A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist." []
synonym: "Oxmetidine" EXACT [KEGG COMPOUND:]
synonym: "oxmetidinum" RELATED INN [ChemIDplus:]
synonym: "oxmetidine" RELATED INN [ChemIDplus:]
synonym: "oxmetidina" RELATED INN [ChemIDplus:]
synonym: "5-(1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]pyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N5O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBDPHYVGACIPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:38337

[Term]
id: CHEBI:3240
name: butoconazole
alt_id: CHEBI:355508
def: "1H-Imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans." []
synonym: "butoconazole" RELATED INN [ChemIDplus:]
synonym: "butoconazolum" RELATED INN [ChemIDplus:]
synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butoconazole" EXACT [KEGG COMPOUND:]
synonym: "butoconazol" RELATED INN [ChemIDplus:]
synonym: "1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole" RELATED [ChEMBL:]
synonym: "C19H17Cl3N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:35683
relationship: is_conjugate_base_of CHEBI:61263

[Term]
id: CHEBI:59287
name: (R)-butaconazole
def: "The (R)-enantiomer of butaconazole." []
synonym: "butoconazole" RELATED INN [ChEBI:]
synonym: "butoconazolum" RELATED INN [ChEBI:]
synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "butoconazol" RELATED INN [ChEBI:]
synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3240

[Term]
id: CHEBI:59288
name: (S)-butoconazole
def: "The (S)-enantiomer of butoconazole." []
synonym: "butoconazole" RELATED INN [ChEBI:]
synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "butoconazolum" RELATED INN [ChEBI:]
synonym: "butoconazol" RELATED INN [ChEBI:]
synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3240

[Term]
id: CHEBI:6541
name: losartan
def: "A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position" []
synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Losartan" EXACT [KEGG COMPOUND:]
synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol" RELATED [IUPAC:]
synonym: "losartan" RELATED INN [ChemIDplus:]
synonym: "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole" RELATED [IUPHAR:]
synonym: "C22H23ClN6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420
is_a: CHEBI:24780

[Term]
id: CHEBI:26410
name: pyrazoles
is_a: CHEBI:23677

[Term]
id: CHEBI:31225
name: antipyrine
def: "1,2-Dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2." []
synonym: "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:]
synonym: "phenazone" RELATED INN [KEGG DRUG:]
synonym: "Antipyrine" EXACT [KEGG COMPOUND:]
synonym: "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "fenazona" RELATED INN [DrugBank:]
synonym: "Antipyrine" EXACT [KEGG DRUG:]
synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:]
synonym: "C11H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:59026
name: 4-aminoantipyrine
def: "Antipyrine substituted at C-4 by an amino group.  It is a metabolite of aminopyrine." []
synonym: "Ampyrone" RELATED [ChemIDplus:]
synonym: "Aminoantipyrine" RELATED [ChemIDplus:]
synonym: "Aminoazophenazone" RELATED [ChemIDplus:]
synonym: "Metapirazone" RELATED [ChemIDplus:]
synonym: "Solnapyrin-A" RELATED [ChemIDplus:]
synonym: "Solvapyrin-A" RELATED [ChemIDplus:]
synonym: "4-AAP" RELATED [ChemIDplus:]
synonym: "4-Aminophenazone" RELATED [ChemIDplus:]
synonym: "4-Aminoantipyrene" RELATED [ChemIDplus:]
synonym: "Aminoazophene" RELATED [ChemIDplus:]
synonym: "4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminoantipyrin" RELATED [ChemIDplus:]
synonym: "4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:]
synonym: "C11H13N3O" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(N)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:135538
name: propyphenazone
def: "Antipyrine substituted at C-4 by an isopropyl group." []
synonym: "propyphenazone" RELATED INN [ChemIDplus:]
synonym: "Isopropylphenazone" RELATED [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one" RELATED [ChemIDplus:]
synonym: "4-Isopropylantipyrine" RELATED [ChemIDplus:]
synonym: "propifenazona" RELATED INN [ChemIDplus:]
synonym: "propyphenazonum" RELATED INN [ChemIDplus:]
synonym: "1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopropylantipyrine" RELATED [ChemIDplus:]
synonym: "4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one" RELATED [ChEMBL:]
synonym: "1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one" RELATED [ChemIDplus:]
synonym: "C14H18N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:62088
name: metamizole
def: "A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, is commonly used as a powerful analgesic and antipyretic." []
synonym: "(antipyrinylmethylamino)methanesulfonic acid" RELATED [ChEBI:]
synonym: "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid" RELATED [ChEBI:]
synonym: "metamizolum" RELATED [ChemIDplus:]
synonym: "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid" RELATED [ChEBI:]
synonym: "metamizol" RELATED [ChemIDplus:]
synonym: "C13H17N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVWZTYCIRDMTEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
relationship: is_conjugate_acid_of CHEBI:62086

[Term]
id: CHEBI:38318
name: benzoylpyrazole
synonym: "benzoylpyrazoles" RELATED [ChEBI:]
synonym: "benzoylpyrazole" EXACT [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:47147
name: DAS645
alt_id: CHEBI:47146
alt_id: CHEBI:38301
def: "A benzoylpyrazole that has formula C21H19Cl3N2O4S." []
synonym: "[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H19Cl3N2O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(cc2Cl)S(C)(=O)=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVZVWLVEDDWLOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38318

[Term]
id: CHEBI:40290
name: DAS869
alt_id: CHEBI:38302
alt_id: CHEBI:40285
def: "A benzoylpyrazole that has formula C23H26N2O5S." []
synonym: "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H26N2O5S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1c(C)c(ccc1S(C)(=O)=O)C(=O)c1cnn(c1O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVFXBZIGDFPGBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38318

[Term]
id: CHEBI:38596
name: pyrazolide
synonym: "pyrazolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:30367
name: pyrazol-1-ide
def: "A pyrazolide that has formula C3H3N2." []
synonym: "pyrazolide anion" RELATED [NIST Chemistry WebBook:]
synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pz" RELATED [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
synonym: "c1cn[n-]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38596
relationship: is_conjugate_base_of CHEBI:17241

[Term]
id: CHEBI:38600
name: 4H-pyrazol-4-ide
def: "A pyrazolide that has formula C3H4N2." []
synonym: "4H-pyrazol-4-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "c1[cH-]cnn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38596
relationship: is_conjugate_base_of CHEBI:38599

[Term]
id: CHEBI:38601
name: pyrazole pesticide
is_a: CHEBI:26410

[Term]
id: CHEBI:26409
name: pyrazole insecticide
synonym: "pyrazole insecticides" RELATED [ChEBI:]
is_a: CHEBI:38601

[Term]
id: CHEBI:9422
name: tebufenpyrad
def: "A pyrazole acaricide that has formula C18H24ClN3O." []
synonym: "Tebufenpyrad" EXACT [KEGG COMPOUND:]
synonym: "4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" RELATED [ChemIDplus:]
synonym: "1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-" RELATED [KEGG COMPOUND:]
synonym: "Pyranica" RELATED [ChemIDplus:]
synonym: "N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-t-butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide" RELATED [ChemIDplus:]
synonym: "C18H24ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZYSLNWGKKDOML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38602
is_a: CHEBI:26409

[Term]
id: CHEBI:38628
name: tolfenpyrad
def: "A pyrazole insecticide that has formula C21H22ClN3O2." []
synonym: "tolfenpyrad" EXACT [ChemIDplus:]
synonym: "4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide" RELATED [ChemIDplus:]
synonym: "4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H22ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPALTCMYPARVNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26409

[Term]
id: CHEBI:38602
name: pyrazole acaricide
is_a: CHEBI:38601

[Term]
id: CHEBI:38879
name: 1-phenylpyrazole
def: "A pyrazole that has formula C9H8N2." []
synonym: "1-phenyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N2" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)-n1cccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WITMXBRCQWOZPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:39090
name: phenylpyrazole insecticide
synonym: "phenylpyrazole insecticides" RELATED [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:5063
name: fipronil
def: "A phenylpyrazole insecticide that has formula C12H4Cl2F6N4OS." []
synonym: "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fipronil" EXACT [KEGG COMPOUND:]
synonym: "C12H4Cl2F6N4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39090
is_a: CHEBI:38805
is_a: CHEBI:26410

[Term]
id: CHEBI:48654
name: pyrazolylpiperidine
synonym: "pyrazolylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:26410

[Term]
id: CHEBI:43726
name: 4-(4-fluorophenyl)-1-methyl-5-(2-\{[(1S)-1-phenylethyl]amino\}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one
is_a: CHEBI:37143
is_a: CHEBI:38338
is_a: CHEBI:48654

[Term]
id: CHEBI:47522
name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
is_a: CHEBI:36683
is_a: CHEBI:48654

[Term]
id: CHEBI:39881
name: 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
is_a: CHEBI:23765
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:26410

[Term]
id: CHEBI:47447
name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
is_a: CHEBI:36683
is_a: CHEBI:26151
is_a: CHEBI:26410

[Term]
id: CHEBI:45007
name: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone
is_a: CHEBI:37143
is_a: CHEBI:26410
is_a: CHEBI:26151

[Term]
id: CHEBI:45260
name: 4-iodopyrazole
alt_id: CHEBI:45258
alt_id: CHEBI:33139
def: "A pyrazole that has formula C3H3IN2." []
synonym: "4-IODOPYRAZOLE" EXACT [PDBeChem:]
synonym: "4-iodo-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3IN2" RELATED FORMULA [ChEBI:]
synonym: "Ic1cn[nH]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLNQWPTUJJYTTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26410
is_a: CHEBI:37142

[Term]
id: CHEBI:26421
name: pyridines
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:23438
name: cyanopyridine
synonym: "cyanopyridines" RELATED [ChEBI:]
synonym: "C6H4N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:27837
name: 2-cyanopyridine
alt_id: CHEBI:19518
alt_id: CHEBI:1048
def: "A cyanopyridine that has formula C6H4N2." []
synonym: "Picolinonitrile" RELATED [ChemIDplus:]
synonym: "2-Pyridyl nitrile" RELATED [ChemIDplus:]
synonym: "2-Pyridinecarboxylic acid, nitrile" RELATED [ChemIDplus:]
synonym: "pyridine-2-carbonitrile" RELATED [ChEBI:]
synonym: "Picolinic acid nitrile" RELATED [ChemIDplus:]
synonym: "2-Pyridinecarbonitrile" RELATED [ChemIDplus:]
synonym: "2-Cyanopyridine" EXACT [KEGG COMPOUND:]
synonym: "C6H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#Cc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFNVQNRYTPFDDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23438

[Term]
id: CHEBI:28020
name: 4-cyanopyridine
alt_id: CHEBI:1817
alt_id: CHEBI:20353
is_a: CHEBI:23438

[Term]
id: CHEBI:24745
name: hydroxypyridine
synonym: "hydroxypyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:23793
name: dihydroxypyridine
synonym: "dihydroxypyridines" RELATED [ChEBI:]
is_a: CHEBI:24745

[Term]
id: CHEBI:16364
name: pyridine-2,5-diol
alt_id: CHEBI:937
alt_id: CHEBI:19383
alt_id: CHEBI:11453
def: "A dihydroxypyridine that has formula C5H5NO2." []
synonym: "pyridine-2,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Dihydroxypyridine" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHGPEDOMXOLANF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23793

[Term]
id: CHEBI:17681
name: pyridine-2,6-diol
alt_id: CHEBI:953
alt_id: CHEBI:19402
alt_id: CHEBI:11457
def: "A dihydroxypyridine that has formula C5H5NO2." []
synonym: "pyridine-2,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dihydroxypyridine" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLFXSECCHULRRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23793

[Term]
id: CHEBI:29053
name: pyridine-3,4-diol
alt_id: CHEBI:19893
alt_id: CHEBI:11700
alt_id: CHEBI:1389
def: "A dihydroxypyridine that has formula C5H5NO2." []
synonym: "pyridine-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxypyridine" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccncc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCUUVWCJGRQCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23793

[Term]
id: CHEBI:28220
name: 2,6-dihydroxypseudooxynicotine
alt_id: CHEBI:19401
def: "A dihydroxypyridine that has formula C10H14N2O3." []
synonym: "1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O3" RELATED FORMULA [UM-BBD:]
synonym: "CNCCCC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJJLAXLRPLCXNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23793

[Term]
id: CHEBI:27120
name: triihydroxypyridine
synonym: "triihydroxypyridines" RELATED [ChEBI:]
is_a: CHEBI:24745

[Term]
id: CHEBI:16683
name: 2,3,6-trihydroxypyridine
alt_id: CHEBI:868
alt_id: CHEBI:19301
alt_id: CHEBI:11411
def: "A triihydroxypyridine that has formula C5H5NO3." []
synonym: "pyridine-2,3,6-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,6-Trihydroxypyridine" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXJHZIOEJRCYHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27120

[Term]
id: CHEBI:19364
name: 2,5,6-trihydroxy-3-methylpyridine
is_a: CHEBI:25340
is_a: CHEBI:27120

[Term]
id: CHEBI:38182
name: monohydroxypyridine
synonym: "monohydroxypyridines" RELATED [ChEBI:]
is_a: CHEBI:24745

[Term]
id: CHEBI:16540
name: pyridin-2-ol
alt_id: CHEBI:19658
alt_id: CHEBI:11601
alt_id: CHEBI:1172
def: "A monohydroxypyridine that has formula C5H5NO." []
synonym: "pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyridinol" RELATED [ChEBI:]
synonym: "2-pyridone" RELATED [ChEBI:]
synonym: "2-Pyridone" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxypyridine" RELATED [KEGG COMPOUND:]
synonym: "2-Pyridinol" RELATED [KEGG COMPOUND:]
synonym: "C5H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182

[Term]
id: CHEBI:20033
name: 3-hydroxy-2,4,5-tris(hydroxymethyl)pyridine
is_a: CHEBI:38182
is_a: CHEBI:38196

[Term]
id: CHEBI:16709
name: pyridoxine
alt_id: CHEBI:14981
alt_id: CHEBI:26429
alt_id: CHEBI:8671
def: "A vitamin B6 that has formula C8H11NO3." []
synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "vitamin B6" RELATED [NIST Chemistry WebBook:]
synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI:]
synonym: "Pyridoxine" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxol" RELATED [KEGG COMPOUND:]
synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
is_a: CHEBI:27306
is_a: CHEBI:25340
is_a: CHEBI:38196

[Term]
id: CHEBI:17382
name: 5'-O-beta-D-glucosylpyridoxine
alt_id: CHEBI:20490
alt_id: CHEBI:1968
alt_id: CHEBI:12054
def: "A beta-D-glucoside that has formula C14H21NO8." []
synonym: "5'-O-(beta-D-glucopyranosyl)pyridoxine" RELATED [ChemIDplus:]
synonym: "pyridoxine beta-glucoside" RELATED [ChemIDplus:]
synonym: "pyridoxine-5'-beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "5'-pyridoxine glucoside" RELATED [ChemIDplus:]
synonym: "beta-D-glucopyranoside pyridoxol" RELATED [ChemIDplus:]
synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-(glucopyranosyl)pyridoxine" RELATED [ChemIDplus:]
synonym: "5'-O-beta-D-Glucosylpyridoxine" EXACT [KEGG COMPOUND:]
synonym: "C14H21NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDLTWTOQCHCLSZ-RGCYKPLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:16410
name: pyridoxamine
alt_id: CHEBI:14978
alt_id: CHEBI:45228
alt_id: CHEBI:8669
alt_id: CHEBI:26426
def: "A vitamin B6 that has formula C8H12N2O2." []
synonym: "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" RELATED [PDBeChem:]
synonym: "PM" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxamine" EXACT [KEGG COMPOUND:]
synonym: "C8H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(CN)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38196
is_a: CHEBI:38182
is_a: CHEBI:38198
is_a: CHEBI:27306
relationship: is_conjugate_base_of CHEBI:57761

[Term]
id: CHEBI:37754
name: 6-hydroxypseudooxynicotine
alt_id: CHEBI:20733
alt_id: CHEBI:578
alt_id: CHEBI:11198
alt_id: CHEBI:18973
def: "The 6-hydroxy derivative of pseudooxynicotine." []
synonym: "1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one" RELATED [KEGG COMPOUND:]
synonym: "C10H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMLOUOBDBGOHHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:58682

[Term]
id: CHEBI:24729
name: 6-hydroxynicotine
def: "A monohydroxypyridine that has formula C10H14N2O." []
synonym: "5-(1-methylpyrrolidin-2-yl)pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCC1c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38182

[Term]
id: CHEBI:18226
name: (R)-6-hydroxynicotine
alt_id: CHEBI:334
alt_id: CHEBI:18676
alt_id: CHEBI:12408
def: "A 6-hydroxynicotine that has formula C10H14N2O." []
synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:]
synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:]
synonym: "5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-6-hydroxynicotine" RELATED [UM-BBD:]
synonym: "(R)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58413
is_a: CHEBI:24729

[Term]
id: CHEBI:17532
name: (S)-6-hydroxynicotine
alt_id: CHEBI:18763
alt_id: CHEBI:409
alt_id: CHEBI:12410
def: "A 6-hydroxynicotine that has formula C10H14N2O." []
synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:]
synonym: "5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:]
synonym: "l-6-hydroxynicotine" RELATED [UM-BBD:]
synonym: "(S)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58182
is_a: CHEBI:24729

[Term]
id: CHEBI:36578
name: pyrithione
def: "A pyridinethione that has formula C5H5NOS." []
synonym: "pyrithione" EXACT [ChemIDplus:]
synonym: "1-hydroxypyridine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxyl-1H-pyridine-2-thione" RELATED [ChemIDplus:]
synonym: "1-hydroxy-2-pyridinethione" RELATED [ChemIDplus:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "On1ccccc1=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBBJKCMMCRQZMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38204
is_a: CHEBI:24745

[Term]
id: CHEBI:25340
name: methylpyridines
is_a: CHEBI:26421

[Term]
id: CHEBI:35578
name: picoline N-oxide
def: "A pyridine N-oxide that has formula C6H7NO." []
synonym: "Picoline, 1-oxide" RELATED [ChemIDplus:]
synonym: "2-methylpyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylpyridine 1-oxide" RELATED [ChemIDplus:]
synonym: "picoline 1-oxide" RELATED [ChEBI:]
synonym: "C6H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cccc[n+]1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFZKDDTWZYUZKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38189

[Term]
id: CHEBI:15761
name: N-methylpyridinium
alt_id: CHEBI:21772
alt_id: CHEBI:7324
alt_id: CHEBI:12611
def: "A methylpyridine that has formula C6H8N." []
synonym: "1-Methylpyridinium" RELATED [ChemIDplus:]
synonym: "1-Methylpyridinium" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylpyridinium" EXACT [KEGG COMPOUND:]
synonym: "C6H8N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQBAWAQIRZIWIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340

[Term]
id: CHEBI:17963
name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
alt_id: CHEBI:11263
alt_id: CHEBI:19059
alt_id: CHEBI:639
def: "A phenylpyridine that has formula C12H15N." []
synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [UniProt:]
synonym: "MPTP" RELATED [KEGG COMPOUND:]
synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG COMPOUND:]
synonym: "C12H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLRACCBDVIHHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38193
is_a: CHEBI:26921

[Term]
id: CHEBI:17472
name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide
alt_id: CHEBI:640
alt_id: CHEBI:19060
alt_id: CHEBI:11264
def: "A phenylpyridine that has formula C12H15NO." []
synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [KEGG COMPOUND:]
synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [ChEBI:]
synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [UniProt:]
synonym: "C12H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+]1([O-])CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZVSMNOAJGWONA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38189
is_a: CHEBI:38193
is_a: CHEBI:26921

[Term]
id: CHEBI:32548
name: 2,6-dimethylpyridine
def: "A methylpyridine that has formula C7H9N." []
synonym: "2,6-dimethylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lut" RELATED [IUPAC:]
synonym: "alpha,alpha'-dimethylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,alpha'-lutidine" RELATED [NIST Chemistry WebBook:]
synonym: "2,6-lutidine" RELATED [ChemIDplus:]
synonym: "lutidine" RELATED [NIST Chemistry WebBook:]
synonym: "C7H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OISVCGZHLKNMSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25340

[Term]
id: CHEBI:26416
name: pyridine alkaloid
synonym: "pyridine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:22315

[Term]
id: CHEBI:28986
name: anabasine
alt_id: CHEBI:2695
alt_id: CHEBI:22540
def: "A piperidine alkaloid that has formula C10H14N2." []
synonym: "3-(piperidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-anabasine" RELATED [ChemIDplus:]
synonym: "Anabasine" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCC(NC1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTXSIJUGVMTTMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:26416

[Term]
id: CHEBI:74
name: (S)-anabasine
def: "An anabasine that has formula C10H14N2." []
synonym: "S-(-)-Anabasine" RELATED [ChemIDplus:]
synonym: "Anabasine" RELATED [ChemIDplus:]
synonym: "3-[(2S)-piperidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Anabasine" RELATED [KEGG COMPOUND:]
synonym: "Neonicotine" RELATED [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCCN1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTXSIJUGVMTTMU-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28986

[Term]
id: CHEBI:37753
name: pseudooxynicotine
def: "An aminoacylpyridine that has formula C10H14N2O." []
synonym: "4-(methylamino)-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CNCCCC(=O)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGDIDUFQYHRMPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26416
is_a: CHEBI:38208

[Term]
id: CHEBI:18723
name: nicotine
def: "A pyrrolidine alkaloid that has formula C10H14N2." []
synonym: "Nicotin" RELATED [ChEBI:]
synonym: "(RS)-nicotine" RELATED [UM-BBD:]
synonym: "(R,S)-nicotine" RELATED [ChemIDplus:]
synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nikotin" RELATED [ChEBI:]
synonym: "(+-)-nicotine" RELATED [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCC1c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26456
is_a: CHEBI:26416
is_a: CHEBI:46775

[Term]
id: CHEBI:17688
name: (S)-nicotine
alt_id: CHEBI:7562
alt_id: CHEBI:25536
alt_id: CHEBI:44268
alt_id: CHEBI:14653
def: "A nicotine that has formula C10H14N2." []
synonym: "L(-)-nicotine" RELATED [IUBMB:]
synonym: "(-)-nicotine" RELATED [ChemIDplus:]
synonym: "3-(N-methylpyrollidino)pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-nicotine" EXACT [ChemIDplus:]
synonym: "(S)-3-(N-methylpyrrolidin-2-yl)pyridine" RELATED [IUBMB:]
synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(-)-nicotine" RELATED [NIST Chemistry WebBook:]
synonym: "Nicotine" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" RELATED [KEGG COMPOUND:]
synonym: "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" RELATED [PDBeChem:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18723
relationship: is_conjugate_base_of CHEBI:59806

[Term]
id: CHEBI:28313
name: nornicotine
alt_id: CHEBI:25594
alt_id: CHEBI:7634
def: "A pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen." []
synonym: "1'-demethyl nicotine" RELATED [ChemIDplus:]
synonym: "l-nor-nicotine" RELATED [ChemIDplus:]
synonym: "(S)-1'-demethylnicotine" RELATED [NIST Chemistry WebBook:]
synonym: "S-(-)-nornicotine" RELATED [NIST Chemistry WebBook:]
synonym: "3-[(2S)-pyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nornicotine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN[C@@H](C1)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYKUKUCHPMASKF-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:18723
is_a: CHEBI:26416
is_a: CHEBI:26456

[Term]
id: CHEBI:39162
name: (R)-nicotine
def: "A nicotine that has formula C10H14N2." []
synonym: "d-nicotine" RELATED [ChemIDplus:]
synonym: "pseudonicotine" RELATED [ChemIDplus:]
synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-nicotine" RELATED [ChemIDplus:]
synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" RELATED [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18723

[Term]
id: CHEBI:30734
name: nicotine N(1')-oxide
def: "A pyrrolidine N-oxide that has formula C10H14N2O." []
synonym: "Nicotine 1-N-oxide" RELATED [ChemIDplus:]
synonym: "1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine" RELATED [ChEBI:]
synonym: "1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate" RELATED [ChEBI:]
synonym: "Nicotine-1'-N-oxide" RELATED [ChemIDplus:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1([O-])CCCC1c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWFBQHICRCUQJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:18723
is_a: CHEBI:46772

[Term]
id: CHEBI:2443
name: actinidine
def: "A cyclopentapyridine that has formula C10H13N." []
synonym: "Actinidine" EXACT [KEGG COMPOUND:]
synonym: "(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CCc2c(C)cncc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHQQRIUYLMXDPP-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37940
is_a: CHEBI:26416

[Term]
id: CHEBI:26921
name: tetrahydropyridine
synonym: "tetrahydropyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:26145
name: piperideine
synonym: "tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26921

[Term]
id: CHEBI:47858
name: 1-piperideine
alt_id: CHEBI:19091
alt_id: CHEBI:8237
def: "A piperideine that has formula C5H9N." []
synonym: "1-Piperideine" EXACT [ChemIDplus:]
synonym: "2,3,4,5-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperideine" RELATED [KEGG COMPOUND:]
synonym: "Delta(1)-piperideine" RELATED [NIST Chemistry WebBook:]
synonym: "C5H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCN=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWKUKQRKVCMOLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26145

[Term]
id: CHEBI:49015
name: 1-piperideine-6-carboxylic acid
alt_id: CHEBI:682
alt_id: CHEBI:865
def: "A 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position." []
synonym: "2,3,4,5-tetrahydro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "Delta(1)-piperidine-6-carboxylic acid" RELATED [ChemIDplus:]
synonym: "2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCCC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26921
relationship: has_parent_hydride CHEBI:47858
relationship: is_conjugate_acid_of CHEBI:16987

[Term]
id: CHEBI:49014
name: (S)-1-piperideine-6-carboxylic acid
def: "The (S)-enantiomer of 1-piperideine-6-carboxylic acid." []
synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" RELATED [UniProt:]
synonym: "Delta(1)-piperideine-6-L-carboxylic acid" RELATED [ChEBI:]
synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCC=N1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49015
relationship: is_conjugate_acid_of CHEBI:58769

[Term]
id: CHEBI:47859
name: 2-piperideine
def: "A piperideine that has formula C5H9N." []
synonym: "1,2,3,4-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
synonym: "C1CNC=CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSWICNJIUPRZIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26145

[Term]
id: CHEBI:47860
name: 3-piperideine
def: "A piperideine that has formula C5H9N." []
synonym: "1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,5,6-tetrahydropyridine" RELATED [ChemIDplus:]
synonym: "Delta(3)-piperideine" RELATED [NIST Chemistry WebBook:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTAHXMZRJCZXDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26145

[Term]
id: CHEBI:47046
name: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
is_a: CHEBI:38932
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:26921

[Term]
id: CHEBI:10056
name: xanomeline
def: "A tetrahydropyridine that has formula C14H23N3OS." []
synonym: "Xanomeline" EXACT [KEGG COMPOUND:]
synonym: "LY 246708" RELATED [IUPHAR:]
synonym: "5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanomeline" RELATED INN [ChemIDplus:]
synonym: "C14H23N3OS" RELATED FORMULA [ChEBI:]
synonym: "C14H23N3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCOc1nsnc1C1=CCCN(C)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOLJIIDDOBNFHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38099
is_a: CHEBI:26921

[Term]
id: CHEBI:2372
name: acalyphin
def: "A tetrahydropyridine that has formula C14H20N2O9." []
synonym: "3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acalyphin" EXACT [KEGG COMPOUND:]
synonym: "3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile," RELATED [ChemIDplus:]
synonym: "C14H20N2O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)N(C)C(O)C1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13?,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZRKNNXRNBTODR-LDHCLACESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:26921

[Term]
id: CHEBI:59533
name: 6-acetyl-2,3,4,5-tetrahydropyridine
def: "A tetrahydropyridine compound, bearing an acetyl group in the 6-position." []
synonym: "1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNZWXNKZMHJXNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26921

[Term]
id: CHEBI:59534
name: 6-acetyl-1,2,3,4-tetrahydropyridine
def: "A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533" []
synonym: "2-Acetyltetrahydropyridine" RELATED [ChemIDplus:]
synonym: "1-(1,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1=CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRAOWRVFLSYJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26921

[Term]
id: CHEBI:27306
name: vitamin B6
synonym: "vitamina B6" RELATED [ChEBI:]
synonym: "Vitamin B6" EXACT [ChEBI:]
synonym: "vitamin B-6" RELATED [JCBN:]
synonym: "vitamine B6" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:36979
name: N-glycosylpyridine
synonym: "N-glycosylpyridines" RELATED [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:26421

[Term]
id: CHEBI:47896
name: pyridine nucleoside
synonym: "pyridine nucleosides" RELATED [ChEBI:]
is_a: CHEBI:33838
is_a: CHEBI:36979

[Term]
id: CHEBI:46242
name: 1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione
is_a: CHEBI:47896

[Term]
id: CHEBI:44355
name: (3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide
is_a: CHEBI:47896

[Term]
id: CHEBI:55458
name: 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide
def: "A pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." []
synonym: "Reduced nicotinamide riboside" RELATED [KEGG COMPOUND:]
synonym: "1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide" EXACT [KEGG COMPOUND:]
synonym: "1-(beta-D-ribofuranosyl)-1,4-dihydropyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAKBMGXNXXXBFE-TURQNECASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50075
is_a: CHEBI:47896

[Term]
id: CHEBI:38183
name: pyridone
synonym: "pyridones" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:45303
name: 4-(3,5-dimethylphenoxy)-5-\{[(furan-2-ylmethyl)sulfanyl]methyl\}-3-iodo-6-methylpyridin-2(1H)-one
is_a: CHEBI:38183
is_a: CHEBI:24129

[Term]
id: CHEBI:38189
name: pyridine N-oxides
is_a: CHEBI:26421
is_a: CHEBI:35580

[Term]
id: CHEBI:29136
name: pyridine N-oxide
def: "The pyridine N-oxide derived from the parent pyridine." []
synonym: "pyridine-1-oxide" RELATED [ChemIDplus:]
synonym: "pyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PY N-oxide" RELATED [ChEBI:]
synonym: "pyridine oxide" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-N-oxide" RELATED [ChemIDplus:]
synonym: "C5H5NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O-][n+]1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILVXOBCQQYKLDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38189

[Term]
id: CHEBI:36584
name: pyridine-2-thiol N-oxide
def: "A pyridinethiol that has formula C5H5NOS." []
synonym: "2-pyridinethiol, 1-oxide" RELATED [ChemIDplus:]
synonym: "pyridine-2-thiol-1-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-2-thiol 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-oxido-2-pyridinyl hydrosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "2-mercaptopyridine-N-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "pyridine-2-thiol N-oxide" EXACT [ChemIDplus:]
synonym: "2-mercaptopyridine monoxide" RELATED [ChemIDplus:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "[O-][n+]1ccccc1S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGVVTMRZYROCTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38189
is_a: CHEBI:38205

[Term]
id: CHEBI:43825
name: 2-\{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol
is_a: CHEBI:38189
is_a: CHEBI:37143
is_a: CHEBI:38418

[Term]
id: CHEBI:43899
name: 2-\{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol
is_a: CHEBI:38418
is_a: CHEBI:38189
is_a: CHEBI:37143

[Term]
id: CHEBI:38193
name: phenylpyridine
synonym: "phenylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38196
name: hydroxymethylpyridine
synonym: "hydroxymethylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38198
name: aminoalkylpyridine
synonym: "aminoalkylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:47289
name: 6-chloro-1-(2-\{[(5-chloro-1-benzothiophen-3-yl)methyl]amino\}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol
is_a: CHEBI:38836
is_a: CHEBI:36683
is_a: CHEBI:38314
is_a: CHEBI:38198

[Term]
id: CHEBI:47355
name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
is_a: CHEBI:48435
is_a: CHEBI:37141
is_a: CHEBI:38198

[Term]
id: CHEBI:47354
name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium
is_a: CHEBI:37141
is_a: CHEBI:38669
is_a: CHEBI:38198

[Term]
id: CHEBI:38204
name: pyridinethione
synonym: "pyridinethiones" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38205
name: pyridinethiol
synonym: "pyridinethiols" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38207
name: aminopyridine
def: "Compounds containing a pyridine skeleton substituted by one or more amine groups." []
synonym: "aminopyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:45666
name: SDZ 35-682
synonym: "OC(COc1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZJHCQBNFUNZPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38207
is_a: CHEBI:46845

[Term]
id: CHEBI:43717
name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
is_a: CHEBI:46848
is_a: CHEBI:38207
is_a: CHEBI:38932

[Term]
id: CHEBI:47284
name: 1-(2-\{[(6-amino-2-methylpyridin-3-yl)methyl]amino\}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol
is_a: CHEBI:38314
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:38207

[Term]
id: CHEBI:50122
name: rosiglitazone
def: "A thiazolidenedione that has formula C18H19N3O3S." []
synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "rosiglitazonum" RELATED INN [ChEBI:]
synonym: "rosiglitazone" RELATED INN [ChemIDplus:]
synonym: "BRL-49653" RELATED [ChemIDplus:]
synonym: "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:]
synonym: "rosiglitazona" RELATED INN [ChEBI:]
synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38207
is_a: CHEBI:50990

[Term]
id: CHEBI:50123
name: (+)-rosiglitazone
synonym: "(5R)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50122

[Term]
id: CHEBI:50125
name: (-)-rosiglitazone
alt_id: CHEBI:50124
alt_id: CHEBI:41217
def: "A rosiglitazone that has formula C18H19N3O3S." []
synonym: "(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50122

[Term]
id: CHEBI:51598
name: diaminopyridine
def: "Compounds containing a pyridine skeleton substituted by two amine groups." []
synonym: "diaminopyridines" RELATED [ChEBI:]
is_a: CHEBI:38207

[Term]
id: CHEBI:51599
name: 2,4-diaminopyridine
def: "A diaminopyridine that has formula C5H7N3." []
synonym: "2,4-Pyridinediamine" RELATED [ChemIDplus:]
synonym: "pyridine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccnc(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFFLKGMDBKQMAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51598

[Term]
id: CHEBI:38208
name: aminoacylpyridine
synonym: "aminoacylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:39163
name: acetamiprid
def: "A pyridine that has formula C10H11ClN4." []
synonym: "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:]
synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:39164
name: (E)-acetamiprid
def: "An acetamiprid that has formula C10H11ClN4." []
synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" RELATED [ChemIDplus:]
synonym: "Acetamiprid" RELATED [ChemIDplus:]
synonym: "(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:]
synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-RIYZIHGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39163
is_a: CHEBI:39167

[Term]
id: CHEBI:39165
name: (Z)-acetamiprid
def: "An acetamiprid that has formula C10H11ClN4." []
synonym: "(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N/C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-ZSOIEALJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39163

[Term]
id: CHEBI:39173
name: chloropyridine
def: "Compounds containing a pyridine nucleus substituted with one or more chlorine atoms." []
synonym: "chloropyridines" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:36683

[Term]
id: CHEBI:39172
name: monochloropyridine
is_a: CHEBI:39173

[Term]
id: CHEBI:39174
name: 2-chloropyridine
def: "A monochloropyridine that has formula C5H4ClN." []
synonym: "alpha-chloropyridine" RELATED [NIST Chemistry WebBook:]
synonym: "o-chloropyridine" RELATED [ChemIDplus:]
synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4ClN" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKDGRDCXVWSXDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39172

[Term]
id: CHEBI:39171
name: nitenpyram
def: "A C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrgens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group." []
synonym: "N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFRPSFYHXJZSBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:39172

[Term]
id: CHEBI:39170
name: (E)-nitenpyram
def: "A nitenpyram that has formula C11H15ClN4O2." []
synonym: "(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitenpyram" RELATED [ChemIDplus:]
synonym: "(E)-nitenpyram" EXACT [ChemIDplus:]
synonym: "(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine" RELATED [ChemIDplus:]
synonym: "TI 304" RELATED [ChemIDplus:]
synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(Cc1ccc(Cl)nc1)C(\\NC)=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFRPSFYHXJZSBI-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39167
is_a: CHEBI:39171

[Term]
id: CHEBI:5870
name: imidacloprid
def: "A chloropyridyl insecticide that has formula C9H10ClN5O2." []
synonym: "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:]
synonym: "Imidacloprid" EXACT [KEGG COMPOUND:]
synonym: "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:]
synonym: "C9H10ClN5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39167
is_a: CHEBI:38261
is_a: CHEBI:25543

[Term]
id: CHEBI:39168
name: (E)-imidacloprid
def: "An imidacloprid that has formula C9H10ClN5O2." []
synonym: "(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)\\N=C1/NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5870

[Term]
id: CHEBI:39169
name: (Z)-imidacloprid
def: "An imidacloprid that has formula C9H10ClN5O2." []
synonym: "(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)\\N=C1\\NCCN1Cc1ccc(Cl)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5870

[Term]
id: CHEBI:39175
name: thiacloprid
def: "A chloropyridyl insecticide that has formula C10H9ClN4S." []
synonym: "(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide" RELATED [ChemIDplus:]
synonym: "Calypso" RELATED [ChemIDplus:]
synonym: "{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiacloprid" EXACT [ChemIDplus:]
synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(CN2CCSC2=NC#N)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOKKPVIRMVDYPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39167
is_a: CHEBI:35622

[Term]
id: CHEBI:39176
name: (Z)-thiacloprid
def: "A thiacloprid that has formula C10H9ClN4S." []
synonym: "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(CN2CCS\\C2=N/C#N)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39175

[Term]
id: CHEBI:34377
name: 4-(1-benzofuran-2-yl)pyridine
def: "A 1-benzofuran that has formula C13H9NO." []
synonym: "2-(4-Pyridyl)benzofuran" RELATED [ChemIDplus:]
synonym: "Pyridarone" RELATED [KEGG COMPOUND:]
synonym: "4-(1-benzofuran-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Benzofuranyl)pyridine" RELATED [KEGG COMPOUND:]
synonym: "C13H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2oc(cc2c1)-c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGTULKCVKOMQDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:26421

[Term]
id: CHEBI:46909
name: pyrimidylpyridine
synonym: "pyrimidylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:39447

[Term]
id: CHEBI:47462
name: 5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
is_a: CHEBI:36683
is_a: CHEBI:38338
is_a: CHEBI:46909

[Term]
id: CHEBI:40286
name: 6-[(S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine
is_a: CHEBI:46848
is_a: CHEBI:25477
is_a: CHEBI:38314
is_a: CHEBI:26421

[Term]
id: CHEBI:40012
name: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
is_a: CHEBI:38669
is_a: CHEBI:38777
is_a: CHEBI:26421

[Term]
id: CHEBI:41804
name: (5-pyridin-3-ylfuran-2-yl)methanamine
def: "A ring assembly that has formula C10H10N2O." []
synonym: "(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE" RELATED [PDBeChem:]
synonym: "1-(5-pyridin-3-ylfuran-2-yl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N2O" RELATED FORMULA [ChEBI:]
synonym: "NCc1ccc(o1)-c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:26421
is_a: CHEBI:36820

[Term]
id: CHEBI:47810
name: C-glycosylpyridine
synonym: "C-glycosylpyridines" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:20857

[Term]
id: CHEBI:47733
name: 4-\{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl\}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
is_a: CHEBI:26144
is_a: CHEBI:38338
is_a: CHEBI:26421

[Term]
id: CHEBI:40262
name: 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
is_a: CHEBI:38670
is_a: CHEBI:26421

[Term]
id: CHEBI:48634
name: pyridylpiperidine
synonym: "pyridylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:26421

[Term]
id: CHEBI:41404
name: (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
is_a: CHEBI:48891
is_a: CHEBI:26421

[Term]
id: CHEBI:8768
name: rabeprazole
def: "A sulfoxide that has formula C18H21N3O3S." []
synonym: "Clofezone" RELATED [ChemIDplus:]
synonym: "Rabeprazole" EXACT [KEGG COMPOUND:]
synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "rabeprazole" RELATED INN [ChEBI:]
synonym: "C18H21N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:35813
is_a: CHEBI:26421
relationship: is_conjugate_acid_of CHEBI:49199

[Term]
id: CHEBI:50075
name: dihydropyridine
synonym: "dihydropyridines" RELATED [ChEBI:]
synonym: "dihydropyridine" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:7565
name: nifedipine
synonym: "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester" RELATED [ChemIDplus:]
synonym: "Procardia" RELATED BRAND_NAME [DrugBank:]
synonym: "nifedipinum" RELATED INN [ChemIDplus:]
synonym: "nifedipine" RELATED INN [ChemIDplus:]
synonym: "Nifedipres" RELATED BRAND_NAME [DrugBank:]
synonym: "Nifecor" RELATED BRAND_NAME [DrugBank:]
synonym: "Adalat" RELATED BRAND_NAME [DrugBank:]
synonym: "Coracten" RELATED BRAND_NAME [DrugBank:]
synonym: "Nifedipine" EXACT [KEGG COMPOUND:]
synonym: "nifedipino" RELATED INN [ChemIDplus:]
synonym: "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adapine" RELATED BRAND_NAME [DrugBank:]
synonym: "Nifecard" RELATED BRAND_NAME [DrugBank:]
synonym: "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYIMSNHJOBLJNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50075

[Term]
id: CHEBI:2668
name: amlodipine
def: "A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina." []
synonym: "amlodipinum" RELATED INN [DrugBank:]
synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:]
synonym: "amlodipino" RELATED INN [DrugBank:]
synonym: "Amlodipine Free Base" RELATED [DrugBank:]
synonym: "amlodipine" RELATED INN [KEGG DRUG:]
synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50075
is_a: CHEBI:36683

[Term]
id: CHEBI:53795
name: (R)-amlodipine
def: "The (4R)-enantiomer of amlodipine." []
synonym: "3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amlodipinum" RELATED INN [DrugBank:]
synonym: "amlodipine" RELATED INN [ChEBI:]
synonym: "amlodipino" RELATED INN [DrugBank:]
synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2668

[Term]
id: CHEBI:53796
name: (S)-amlodipine
def: "The (4S)-enantiomer of amlodipine." []
synonym: "amlodipinum" RELATED INN [DrugBank:]
synonym: "amlodipine" RELATED INN [ChEBI:]
synonym: "amlodipino" RELATED INN [DrugBank:]
synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2668

[Term]
id: CHEBI:31399
name: cilnidipine
alt_id: CHEBI:551341
def: "A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as a hypertensive." []
synonym: "2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cilnidipine" RELATED INN [ChemIDplus:]
synonym: "(+-)-(E)-cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:]
synonym: "C27H28N2O7" RELATED FORMULA [ChEBI:]
synonym: "COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJEBULYHNRNJTE-DHZHZOJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50075

[Term]
id: CHEBI:585948
name: felodipine
alt_id: CHEBI:4996
alt_id: CHEBI:49383
def: "The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris." []
synonym: "4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester" RELATED [ChEBI:]
synonym: "(+-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:]
synonym: "felodipina" RELATED INN [ChemIDplus:]
synonym: "3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "felodipinum" RELATED INN [ChemIDplus:]
synonym: "felodipine" RELATED INN [ChemIDplus:]
synonym: "FELODIPINE" EXACT [PDBeChem:]
synonym: "C18H19Cl2NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H19Cl2NO4" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50075
is_a: CHEBI:36683

[Term]
id: CHEBI:32692
name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one
def: "A nitrosamine that has formula C10H13N3O2." []
synonym: "NNK (carcinogen)" RELATED [ChemIDplus:]
synonym: "4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:]
synonym: "4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:]
synonym: "C10H13N3O2" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCC(=O)c1cccnc1)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35803
is_a: CHEBI:26421

[Term]
id: CHEBI:4885
name: ethionamide
def: "A thiocarboxamide that has formula C8H10N2S." []
synonym: "Ethinamide" RELATED [DrugBank:]
synonym: "Ethyonomide" RELATED [DrugBank:]
synonym: "ethionamidum" RELATED INN [ChemIDplus:]
synonym: "Etionamid" RELATED [DrugBank:]
synonym: "ETH" RELATED [DrugBank:]
synonym: "etionamida" RELATED INN [ChemIDplus:]
synonym: "2-ethylpyridine-4-carbothioamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethioniamide" RELATED [DrugBank:]
synonym: "Ethylisothiamide" RELATED [DrugBank:]
synonym: "Etionamide" RELATED [DrugBank:]
synonym: "ETP" RELATED [DrugBank:]
synonym: "Trecator" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ethionamide" EXACT [KEGG COMPOUND:]
synonym: "Etioniamid" RELATED [DrugBank:]
synonym: "C8H10N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cc(ccn1)C(N)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:47956

[Term]
id: CHEBI:7772
name: omeprazole
def: "A benzimidazole that has formula C17H19N3O3S." []
synonym: "Sanamidol" RELATED BRAND_NAME [DrugBank:]
synonym: "Ulceral" RELATED BRAND_NAME [DrugBank:]
synonym: "omeprazole" RELATED INN [ChemIDplus:]
synonym: "Olit" RELATED BRAND_NAME [ChEBI:]
synonym: "Omapren" RELATED BRAND_NAME [DrugBank:]
synonym: "Prazidec" RELATED BRAND_NAME [DrugBank:]
synonym: "Danlox" RELATED BRAND_NAME [DrugBank:]
synonym: "Losec" RELATED BRAND_NAME [DrugBank:]
synonym: "omeprazol" RELATED INN [ChemIDplus:]
synonym: "OMEP" RELATED [DrugBank:]
synonym: "Audazol" RELATED BRAND_NAME [DrugBank:]
synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antra" RELATED BRAND_NAME [DrugBank:]
synonym: "Ulcesep" RELATED BRAND_NAME [DrugBank:]
synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" RELATED [ChEBI:]
synonym: "Ceprandal" RELATED BRAND_NAME [DrugBank:]
synonym: "Elgam" RELATED BRAND_NAME [DrugBank:]
synonym: "Gastrimut" RELATED BRAND_NAME [DrugBank:]
synonym: "Indurgan" RELATED BRAND_NAME [DrugBank:]
synonym: "omeprazolum" RELATED INN [ChemIDplus:]
synonym: "Inhibitron" RELATED BRAND_NAME [DrugBank:]
synonym: "Procelac" RELATED BRAND_NAME [DrugBank:]
synonym: "Ultop" RELATED BRAND_NAME [DrugBank:]
synonym: "Belmazol" RELATED BRAND_NAME [DrugBank:]
synonym: "Omebeta" RELATED BRAND_NAME [DrugBank:]
synonym: "Emeproton" RELATED BRAND_NAME [DrugBank:]
synonym: "Gasec" RELATED BRAND_NAME [DrugBank:]
synonym: "Desec" RELATED BRAND_NAME [DrugBank:]
synonym: "C17H19N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:26421

[Term]
id: CHEBI:6375
name: lansoprazole
def: "A sulfoxide that has formula C16H14F3N3O2S." []
synonym: "Bamalite" RELATED BRAND_NAME [DrugBank:]
synonym: "Opiren" RELATED BRAND_NAME [DrugBank:]
synonym: "Lanzol" RELATED BRAND_NAME [DrugBank:]
synonym: "Lanzul" RELATED BRAND_NAME [ChEBI:]
synonym: "2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "lansoprazol" RELATED INN [ChemIDplus:]
synonym: "AG 1749" RELATED [DrugBank:]
synonym: "Prevacid" RELATED BRAND_NAME [DrugBank:]
synonym: "lansoprazolum" RELATED INN [ChemIDplus:]
synonym: "Limpidex" RELATED BRAND_NAME [DrugBank:]
synonym: "Ogastro" RELATED BRAND_NAME [DrugBank:]
synonym: "Lanzopral" RELATED BRAND_NAME [DrugBank:]
synonym: "Monolitum" RELATED BRAND_NAME [DrugBank:]
synonym: "C16H14F3N3O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:26421
is_a: CHEBI:35813

[Term]
id: CHEBI:50414
name: methylpyridine
synonym: "C6H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:32547
name: 4-methylpyridine
def: "A methylpyridine that has formula C6H7N." []
synonym: "4-Mepy" RELATED [IUPAC:]
synonym: "4-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "p-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "p-methylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FKNQCJSGGFJEIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50414

[Term]
id: CHEBI:39922
name: 3-methylpyridine
alt_id: CHEBI:39917
alt_id: CHEBI:32546
def: "A methylpyridine that has formula C6H7N." []
synonym: "3-METHYLPYRIDINE" EXACT [PDBeChem:]
synonym: "3-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mepy" RELATED [IUPAC:]
synonym: "3-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "beta-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "m-methylpyridine" RELATED [ChEBI:]
synonym: "m-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITQTTZVARXURQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50414

[Term]
id: CHEBI:50415
name: 2-methylpyridine
alt_id: CHEBI:34297
alt_id: CHEBI:32545
def: "A methylpyridine that has formula C6H7N." []
synonym: "2-Methylpyridine" EXACT [KEGG COMPOUND:]
synonym: "alpha-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "2-Mepy" RELATED [IUPAC:]
synonym: "2-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "o-methylpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-picoline" RELATED [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSKHPKMHTQYZBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50414

[Term]
id: CHEBI:39311
name: pymetrozine
def: "A 1,2,4-triazine that has formula C10H11N5O." []
synonym: "(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one" RELATED [ChemIDplus:]
synonym: "Pymetrozine" EXACT [ChemIDplus:]
synonym: "6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11N5O" RELATED FORMULA [ChEBI:]
synonym: "CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39410
is_a: CHEBI:26421

[Term]
id: CHEBI:51066
name: dapiprazole
def: "A N-arylpiperazine that has formula C19H27N5." []
synonym: "dapiprazole" RELATED INN [WHO MedNet:]
synonym: "dapiprazolum" RELATED INN [WHO MedNet:]
synonym: "3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dapiprazol" RELATED INN [WHO MedNet:]
synonym: "5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine" RELATED [ChemIDplus:]
synonym: "dapiprazole" RELATED INN [ChemIDplus:]
synonym: "C19H27N5" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFWZESUMWJKKRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46848
is_a: CHEBI:46845
is_a: CHEBI:26421

[Term]
id: CHEBI:51572
name: bromopyridine
def: "Compounds containing a pyridine nucleus substituted with one or more bromine atoms." []
synonym: "bromopyridines" RELATED [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:37141

[Term]
id: CHEBI:51573
name: monobromopyridine
synonym: "C5H4BrN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51572

[Term]
id: CHEBI:51574
name: 2-bromopyridine
def: "A monobromopyridine that has formula C5H4BrN." []
synonym: "2-Pyridyl bromide" RELATED [ChemIDplus:]
synonym: "o-bromopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2-bromopyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-bromopyridine" RELATED [NIST Chemistry WebBook:]
synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:]
synonym: "Brc1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMRWILPUOVGIMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51573

[Term]
id: CHEBI:51575
name: 3-bromopyridine
synonym: "Brc1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYPYPOZNGOXYSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51573

[Term]
id: CHEBI:51576
name: 4-bromopyridine
def: "A monobromopyridine that has formula C5H4BrN." []
synonym: "4-pyridyl bromide" RELATED [ChEBI:]
synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:]
synonym: "Brc1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSDGZUDFPKIYQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51573

[Term]
id: CHEBI:51592
name: dibromopyridine
synonym: "C5H3Br2N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51572

[Term]
id: CHEBI:51593
name: 3,5-dibromopyridine
def: "A dibromopyridine that has formula C5H3Br2N." []
synonym: "3,5-dibromopyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3Br2N" RELATED FORMULA [ChemIDplus:]
synonym: "Brc1cncc(Br)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOSPMXMEOFGPIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51592

[Term]
id: CHEBI:52010
name: chlorphenamine
alt_id: CHEBI:3644
alt_id: CHEBI:52008
def: "A pyridine that has formula C16H19ClN2." []
synonym: "gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:]
synonym: "3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:]
synonym: "Haynon" RELATED BRAND_NAME [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine" RELATED [ChemIDplus:]
synonym: "clorfeniramina" RELATED [ChemIDplus:]
synonym: "gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine" RELATED [ChemIDplus:]
synonym: "chlorophenylpyridamine" RELATED [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorpheniramine" RELATED [KEGG COMPOUND:]
synonym: "chlorphenamine" RELATED INN [KEGG DRUG:]
synonym: "2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "chlorphenaminum" RELATED INN [ChemIDplus:]
synonym: "clorfenamina" RELATED INN [ChemIDplus:]
synonym: "Chlorphenamin" RELATED [ChEBI:]
synonym: "Clofeniramina" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "chlorpheniraminum" RELATED [ChemIDplus:]
synonym: "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:4464
name: dexchlorpheniramine
def: "A chlorphenamine that has formula C16H19ClN2." []
synonym: "dexclorfeniramina" RELATED INN [ChemIDplus:]
synonym: "Dapriton" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "dexchlorpheniramine" RELATED INN [KEGG DRUG:]
synonym: "(+)-chlorpheniramine" RELATED [NIST Chemistry WebBook:]
synonym: "dexchlorpheniraminum" RELATED INN [ChemIDplus:]
synonym: "d-chlorpheniramine" RELATED [ChemIDplus:]
synonym: "(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:]
synonym: "Dexchlorpheniramine" EXACT [KEGG COMPOUND:]
synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52010

[Term]
id: CHEBI:52013
name: levochlorpheniramine
def: "A chlorphenamine that has formula C16H19ClN2." []
synonym: "l-chlorpheniramine" RELATED [ChEBI:]
synonym: "(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-chlorpheniramine" RELATED [ChEBI:]
synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52010

[Term]
id: CHEBI:8249
name: piroxicam
synonym: "Piroxicam" EXACT [KEGG COMPOUND:]
synonym: "piroxicamum" RELATED INN [ChemIDplus:]
synonym: "Feldene" RELATED BRAND_NAME [DrugBank:]
synonym: "piroxicam" RELATED INN [WHO MedNet:]
synonym: "4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid" RELATED [ChemIDplus:]
synonym: "Pyroxycam" RELATED [ChemIDplus:]
synonym: "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46899
is_a: CHEBI:26421

[Term]
id: CHEBI:3183
name: brompheniramine
alt_id: CHEBI:154051
def: "Pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." []
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "brompheniramine" RELATED INN [ChemIDplus:]
synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine" RELATED [ChemIDplus:]
synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [ChemIDplus:]
synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:]
synonym: "brompheniraminum" RELATED INN [ChemIDplus:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "bromfeniramina" RELATED INN [ChemIDplus:]
synonym: "Brompheniramine" EXACT [KEGG COMPOUND:]
synonym: "[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine" RELATED [ChEMBL:]
synonym: "C16H19BrN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:37141

[Term]
id: CHEBI:59269
name: dexbrompheniramine
def: "The (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." []
synonym: "dexbromfeniramina" RELATED INN [ChemIDplus:]
synonym: "dexbrompheniraminum" RELATED INN [ChemIDplus:]
synonym: "dexbrompheniramine" RELATED INN [ChemIDplus:]
synonym: "(S)-brompheniramine" RELATED [ChEBI:]
synonym: "(+)-brompheniraminum" RELATED [ChEBI:]
synonym: "(S)-(+)-brompheniramine" RELATED [ChEBI:]
synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-brompheniramine" RELATED [ChemIDplus:]
synonym: "C16H19BrN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDIGNSYAACHWNL-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3183

[Term]
id: CHEBI:9287
name: streptonigrin
alt_id: CHEBI:108632
def: "Complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia." []
synonym: "rufocromomycine" RELATED INN [ChemIDplus:]
synonym: "rufocromomycinum" RELATED INN [ChemIDplus:]
synonym: "rufocromomycin" RELATED INN [KEGG DRUG:]
synonym: "5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "rufocromomicina" RELATED INN [ChemIDplus:]
synonym: "5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid" RELATED [ChemIDplus:]
synonym: "Streptonigran" RELATED [ChemIDplus:]
synonym: "C25H22N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVYJZLYGTZKPJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:26421

[Term]
id: CHEBI:60636
name: (+)-(1R)-1-[4-(4-fluorophenyl)-2,6-diisopropyl-5-propylpyridin-3-yl]ethanol
alt_id: CHEBI:133169
def: "A 4-aryl-5-(2-hydroxyalkyl)pyridine derivative used as a glucagon receptor antagonist." []
synonym: "(1R)-1-[4-(4-fluorophenyl)-2,6-bis(propan-2-yl)-5-propylpyridin-3-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "LGA 640" RELATED BRAND_NAME [SUBMITTER:]
synonym: "SYFO 8973" RELATED BRAND_NAME [SUBMITTER:]
synonym: "1-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-5-propyl-pyridin-3-yl]-ethanol" RELATED [ChEMBL:]
synonym: "C22H30FNO" RELATED FORMULA [ChEBI:]
synonym: "CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30FNO/c1-7-8-18-20(16-9-11-17(23)12-10-16)19(15(6)25)22(14(4)5)24-21(18)13(2)3/h9-15,25H,7-8H2,1-6H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPINZAYSUKBJNK-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:26455
name: pyrroles
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:604731
name: pyrraline
def: "A pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs)." []
synonym: "2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid" RELATED [ChemIDplus:]
synonym: "2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine" RELATED [ChemIDplus:]
synonym: "5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Fhmpn" RELATED [ChemIDplus:]
synonym: "2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid" RELATED [ChEBI:]
synonym: "5-(hydroxymethyl)pyrrole-2-carboxaldehyde" RELATED [ChEMBL:]
synonym: "C6H7NO2" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccc(C=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRPREECLSOIPNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:59968
name: 1-(5-carboxypentyl)pyrraline
def: "A pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose." []
synonym: "6-hydroxy-6-oxohexylpyrraline" RELATED [ChEBI:]
synonym: "epsilon-caproyl-pyrraline" RELATED [ChEBI:]
synonym: "epsilon-carboxypentylpyrraline" RELATED [ChEBI:]
synonym: "6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-caproic acid" RELATED [ChEBI:]
synonym: "carboxypentyl pyrraline" RELATED [ChEBI:]
synonym: "caproyl pyrraline" RELATED [ChEBI:]
synonym: "C12H17NO4" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccc(C=O)n1CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLGAHUVWKPWJPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:59970
name: 1-butylpyrraline
def: "A pyrrole formed via Maillard reaction of butylamine with glucose." []
synonym: "1-butyl-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butyl-5-hydroxymethyl-pyrrole-2-carbaldehyde" RELATED [ChEBI:]
synonym: "1-Butyl-5-(hydroxymethyl)pyrrol-2-aldehyd" RELATED [ChEBI:]
synonym: "1-Butyl-5-hydroxymethylpyrrol-2-aldehyd" RELATED [ChEBI:]
synonym: "N-butyl-2-formyl-5-hydroxymethyl-pyrrole" RELATED [ChEBI:]
synonym: "butyl pyrraline" RELATED [ChEBI:]
synonym: "N-butylpyrraline" RELATED [ChEBI:]
synonym: "C10H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO2/c1-2-3-6-11-9(7-12)4-5-10(11)8-13/h4-5,7,13H,2-3,6,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNDGDKSOMNMMLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:59972
name: 1-propylpyrraline
def: "A pyrrole formed via Maillard reaction of propylamine with glucose." []
synonym: "propyl pyrraline" RELATED [ChEBI:]
synonym: "5-(hydroxymethyl)-1-propyl-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-propylpyrraline" RELATED [ChEBI:]
synonym: "5-(hydroxymethyl)-1-propylpyrrole-2-carbaldehyde" RELATED [ChEBI:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-2-5-10-8(6-11)3-4-9(10)7-12/h3-4,6,12H,2,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPZNMIQXNXMOMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:59975
name: 1-neopentylpyrraline
def: "A pyrrole formed via Maillard reaction of neopentylamine with glucose." []
synonym: "5-hydroxymethyl-1-neopentylpyrrole-2-carbaldehyde" RELATED [ChEBI:]
synonym: "1-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H17NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)Cn1c(CO)ccc1C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO2/c1-11(2,3)8-12-9(6-13)4-5-10(12)7-14/h4-6,14H,7-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGSAYGPQJMOJFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:59980
name: 1-propyl-2-hydroxyacetylpyrrole
def: "A pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively." []
synonym: "2-hydroxy-1-(1-propyl-1H-pyrrol-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "propyl hydroxyacetyl pyrrole" RELATED [ChEBI:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCn1cccc1C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13NO2/c1-2-5-10-6-3-4-8(10)9(12)7-11/h3-4,6,11H,2,5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSQXHPJXBVVTFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26455

[Term]
id: CHEBI:35689
name: tetrazoles
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:48420
name: biphenylyltetrazole
is_a: CHEBI:22888
is_a: CHEBI:35689

[Term]
id: CHEBI:48419
name: 5-biphenyl-2-yl-1H-tetrazole
def: "A biphenylyltetrazole that has formula C13H10N4." []
synonym: "5-[1,1'-biphenyl]-2-yl-1H-tetrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10N4" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLAYLOOJBAJIRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:48416
name: olmesartan
def: "A biphenylyltetrazole that has formula C24H26N6O3." []
synonym: "4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPHAR:]
synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "olmesartan" EXACT [IUPHAR:]
synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPAC:]
synonym: "C24H26N6O3" RELATED FORMULA [ChEBI:]
synonym: "CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTRAEEWXHOVJFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:4814
name: eprosartan
synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" RELATED [ChemIDplus:]
synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" RELATED [IUPHAR:]
synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" RELATED [Patent:]
synonym: "eprosartan" RELATED INN [ChemIDplus:]
synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eprosartan" EXACT [KEGG COMPOUND:]
synonym: "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:5959
name: irbesartan
def: "A biphenylyltetrazole that has formula C25H28N6O." []
synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" RELATED [IUPAC:]
synonym: "Avapro" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "BMS 186295" RELATED [ChemIDplus:]
synonym: "Irbesartan" EXACT [KEGG COMPOUND:]
synonym: "irbesartan" RELATED INN [ChemIDplus:]
synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H28N6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:32041
name: pratosartan
def: "A biphenylyltetrazole that has formula C25H26N6O." []
synonym: "pratosartan" RELATED INN [ChemIDplus:]
synonym: "KD 3-671" RELATED [KEGG DRUG:]
synonym: "2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one" RELATED [ChemIDplus:]
synonym: "2-propyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H26N6O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCTFTBCZZUBAKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:9434
name: telmisartan
def: "A biphenylyltetrazole that has formula C33H30N4O2." []
synonym: "BIBR 277" RELATED [DrugBank:]
synonym: "Micardis" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Telmisartan" EXACT [KEGG COMPOUND:]
synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "telmisartan" RELATED INN [ChemIDplus:]
synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid" RELATED [IUPAC:]
synonym: "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid" RELATED [ChemIDplus:]
synonym: "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid" RELATED [IUPHAR:]
synonym: "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C33H30N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:9927
name: valsartan
def: "A biphenylyltetrazole that has formula C24H29N5O3." []
synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine" RELATED [IUPAC:]
synonym: "Diovan" RELATED [KEGG DRUG:]
synonym: "valsartan" RELATED INN [ChemIDplus:]
synonym: "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine" RELATED [ChemIDplus:]
synonym: "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine" RELATED [IUPHAR:]
synonym: "C24H29N5O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48420

[Term]
id: CHEBI:43123
name: 4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine
is_a: CHEBI:35689
is_a: CHEBI:26151

[Term]
id: CHEBI:46337
name: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-\{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino\}-1,3-thiazol-4(5H)-one
is_a: CHEBI:38418
is_a: CHEBI:35689
is_a: CHEBI:37143
is_a: CHEBI:24129

[Term]
id: CHEBI:44479
name: 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium
is_a: CHEBI:38768
is_a: CHEBI:37947
is_a: CHEBI:35689

[Term]
id: CHEBI:31248
name: azosemide
def: "A tetrazole that has formula C12H11ClN6O2S2." []
synonym: "2-chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "azosemida" RELATED INN [ChemIDplus:]
synonym: "2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide" RELATED [ChemIDplus:]
synonym: "Diart" RELATED [KEGG DRUG:]
synonym: "azosemide" RELATED INN [KEGG DRUG:]
synonym: "5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole" RELATED [ChemIDplus:]
synonym: "azosemidum" RELATED INN [ChemIDplus:]
synonym: "C12H11ClN6O2S2" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)-c1nnn[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMEDEBAJARCKCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35689

[Term]
id: CHEBI:35727
name: triazoles
synonym: "triazole compounds" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:6076
name: itraconazole
synonym: "Sporanox (TN)" RELATED [KEGG DRUG:]
synonym: "Itrizole (TN)" RELATED [KEGG DRUG:]
synonym: "Itraconazole" EXACT [KEGG DRUG:]
synonym: "2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oriconazole" RELATED [ChemIDplus:]
synonym: "CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:39430
is_a: CHEBI:46848

[Term]
id: CHEBI:38967
name: 1-phenyl-1H-1,2,4-triazole
def: "A triazole that has formula C8H7N3." []
synonym: "1-phenyl-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7N3" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)-n1cncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGRLXLHYYDSTKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727

[Term]
id: CHEBI:39950
name: 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)
is_a: CHEBI:46815
is_a: CHEBI:35727

[Term]
id: CHEBI:44128
name: 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline
is_a: CHEBI:35716
is_a: CHEBI:35727
is_a: CHEBI:48469

[Term]
id: CHEBI:40275
name: (5-\{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl\}-2H-1,2,3-triazol-4-yl)methanol
is_a: CHEBI:35727
is_a: CHEBI:38769
is_a: CHEBI:24828
is_a: CHEBI:26151

[Term]
id: CHEBI:39842
name: N-\{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl\}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine
is_a: CHEBI:37143
is_a: CHEBI:38765
is_a: CHEBI:35727
is_a: CHEBI:26151

[Term]
id: CHEBI:10023
name: voriconazole
alt_id: CHEBI:127308
def: "A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp." []
synonym: "voriconazole" RELATED INN [ChemIDplus:]
synonym: "voriconazole" RELATED INN [KEGG DRUG:]
synonym: "(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChemIDplus:]
synonym: "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vfend" RELATED BRAND_NAME [ChEBI:]
synonym: "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChEBI:]
synonym: "VCZ" RELATED [DrugBank:]
synonym: "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:39447
is_a: CHEBI:35727

[Term]
id: CHEBI:4858
name: estazolam
alt_id: CHEBI:149847
def: "A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia." []
synonym: "8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:]
synonym: "estazolamum" RELATED INN [ChemIDplus:]
synonym: "estazolam" RELATED INN [ChemIDplus:]
synonym: "8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:35501

[Term]
id: CHEBI:8489
name: propiconazole
alt_id: CHEBI:658576
def: "The cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a racemic mixture of diastereoisomers on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds." []
synonym: "(+-)-1-[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole" RELATED [ChEBI:]
synonym: "1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propiconazole" EXACT [KEGG COMPOUND:]
synonym: "C15H17Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=STJLVHWMYQXCPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35727
is_a: CHEBI:59779
is_a: CHEBI:38656

[Term]
id: CHEBI:35790
name: oxazole
def: "A compound based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom." []
synonym: "oxazole" EXACT [ChEBI:]
synonym: "oxazoles" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38104
is_a: CHEBI:38101

[Term]
id: CHEBI:46812
name: 1,3-oxazoles
is_a: CHEBI:35790

[Term]
id: CHEBI:38327
name: oxazoline
synonym: "oxazolines" RELATED [ChEBI:]
is_a: CHEBI:46812

[Term]
id: CHEBI:53614
name: 2-methyl-2-oxazoline
def: "A 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions." []
synonym: "2-Methyl-2-oxazolin" RELATED [SUBMITTER:]
synonym: "2-Methyl-4,5-dihydro-1,3-oxazole" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methyloxazoline" RELATED [NIST Chemistry WebBook:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "CC1=NCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38327

[Term]
id: CHEBI:42603
name: 3-\{[(5-nitrofuran-2-yl)methylidene]amino\}-1,3-oxazol-2-one
def: "An oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." []
synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5N3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(\\C=N\\n2ccoc2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEJYWOUVKXLNIN-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:35716
is_a: CHEBI:38327

[Term]
id: CHEBI:52113
name: DND-160 dye
def: "A 1,3-oxazole that has formula C20H22N4O3." []
synonym: "2-(4- pyridyl)-5-((4-(2-dimethylaminoethylamino-carbamoyl)methoxy)phenyl)oxazole" RELATED [ChEBI:]
synonym: "N-[2-(dimethylamino)ethyl]-2-{[4-(5-pyridin-4-yl-1,3-oxazol-2-yl)phenyl]oxy}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "LysoSensor YellowBlue DND-160" RELATED [ChEBI:]
synonym: "PDMPO" RELATED [ChEBI:]
synonym: "C20H22N4O3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N4O3/c1-24(2)12-11-22-19(25)14-26-17-5-3-16(4-6-17)20-23-13-18(27-20)15-7-9-21-10-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPIXXMOFBZXOQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812

[Term]
id: CHEBI:52236
name: POPOP
def: "A 1,3-oxazole that has formula C24H16N2O2." []
synonym: "2,2'-benzene-1,4-diylbis(5-phenyl-1,3-oxazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:]
synonym: "1,4-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:]
synonym: "2,2'-p-Phenylenebis(5-phenyloxazole)" RELATED [ChemIDplus:]
synonym: "C24H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MASVCBBIUQRUKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812

[Term]
id: CHEBI:60296
name: 2-phenyloxazol-5(4H)-one
def: "A 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx)." []
synonym: "2-phenyloxazol-5(4H)-one" EXACT [NIST Chemistry WebBook:]
synonym: "phenyloxazolone" RELATED [ChemIDplus:]
synonym: "2-phenyloxazolin-5-one" RELATED [ChemIDplus:]
synonym: "2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenyloxazolone" RELATED [ChemIDplus:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CN=C(O1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKCKCXFWENOGER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46812

[Term]
id: CHEBI:55373
name: isoxazoles
alt_id: CHEBI:46813
def: "Oxazoles in which the N and O atoms are adjacent." []
synonym: "1,2-oxazoles" RELATED [ChEBI:]
synonym: "isoxazoles" EXACT [ChEBI:]
is_a: CHEBI:35790

[Term]
id: CHEBI:41679
name: N-[(3S,6R)-6-\{(S,E)-4-ethoxycarbonyl-1-[(S)-2-oxopyrrolidin-3-yl]but-3-en-2-ylcarbamoyl\}-2,9-dimethyl-4-oxodec-8-en-3-yl]-5-methylisoxazole-3-carboxamide
is_a: CHEBI:38275
is_a: CHEBI:55373

[Term]
id: CHEBI:46479
name: 3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl\}-5-trifluoromethyl-1,2,4-oxadiazole
is_a: CHEBI:46809
is_a: CHEBI:55373
is_a: CHEBI:37143

[Term]
id: CHEBI:47727
name: 5-\{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl\}-3-methylisoxazole
def: "An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position." []
synonym: "5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole" RELATED [PDBeChem:]
synonym: "Win 53338" RELATED [ChemIDplus:]
synonym: "Win-53338" RELATED [ChemIDplus:]
synonym: "C18H21ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCSKOFQQCWLGMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55373
is_a: CHEBI:36683

[Term]
id: CHEBI:35622
name: thiazolidines
synonym: "thiazolidine" RELATED [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:26835
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48891
name: thiazolidinone
synonym: "thiazolidinones" RELATED [ChEBI:]
is_a: CHEBI:35622

[Term]
id: CHEBI:9753
name: troglitazone
synonym: "5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione" RELATED [ChemIDplus:]
synonym: "troglitazonum" RELATED INN [ChEBI:]
synonym: "Rezulin (TN)" RELATED [KEGG DRUG:]
synonym: "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:]
synonym: "troglitazona" RELATED INN [ChEBI:]
synonym: "troglitazone" RELATED INN [ChEBI:]
synonym: "Romglizone" RELATED [ChemIDplus:]
synonym: "Troglitazone" EXACT [KEGG DRUG:]
synonym: "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXPHKUHSUJUWKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23230
is_a: CHEBI:48891

[Term]
id: CHEBI:45302
name: (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
is_a: CHEBI:48891
is_a: CHEBI:38771

[Term]
id: CHEBI:41262
name: (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
is_a: CHEBI:38298
is_a: CHEBI:37143
is_a: CHEBI:48891

[Term]
id: CHEBI:42369
name: (5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl\}isothiazolidin-3-one 1,1-dioxide
is_a: CHEBI:48891
is_a: CHEBI:22715
is_a: CHEBI:37947

[Term]
id: CHEBI:42848
name: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
is_a: CHEBI:35716
is_a: CHEBI:48891

[Term]
id: CHEBI:43626
name: latrunculin A
is_a: CHEBI:46733
is_a: CHEBI:48891

[Term]
id: CHEBI:8830
name: rhodanine
is_a: CHEBI:48891

[Term]
id: CHEBI:32101
name: risarestat
is_a: CHEBI:48891

[Term]
id: CHEBI:7329
name: N-nitroso-1,3-thiazolidine
is_a: CHEBI:35803
is_a: CHEBI:35622

[Term]
id: CHEBI:26407
name: pyrans
is_a: CHEBI:25693
is_a: CHEBI:38104

[Term]
id: CHEBI:38332
name: pyrancarbaldehyde
synonym: "pyrancarbaldehydes" RELATED [ChEBI:]
is_a: CHEBI:26407

[Term]
id: CHEBI:59657
name: pyryliums
def: "Compounds containing a pyrylium skeleton" []
is_a: CHEBI:38179
is_a: CHEBI:26407

[Term]
id: CHEBI:23763
name: pyrroline
synonym: "pyrrolines" RELATED [ChEBI:]
synonym: "dihydropyrrole" RELATED [ChemIDplus:]
synonym: "pyrroline" EXACT [ChemIDplus:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:20198
name: 3-pyrroline
def: "A pyrroline that has formula C4H7N." []
synonym: "2,5-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(3)-pyrroline" RELATED [NIST Chemistry WebBook:]
synonym: "3-pyrroline" EXACT [ChemIDplus:]
synonym: "2,5-dihydropyrrole" RELATED [NIST Chemistry WebBook:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1NCC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23763

[Term]
id: CHEBI:19092
name: 1-pyrroline
def: "A pyrroline that has formula C4H7N." []
synonym: "3,4-dihydro-2H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-pyrroline" EXACT [ChEBI:]
synonym: "Delta(1)-pyrroline" RELATED [ChemIDplus:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=NC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23763
relationship: is_conjugate_base_of CHEBI:36781

[Term]
id: CHEBI:32986
name: 2-pyrroline
def: "A pyrroline that has formula C4H7N." []
synonym: "Delta(2)-pyrroline" RELATED [ChEBI:]
synonym: "2,3-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSEBUVRVKCANEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23763

[Term]
id: CHEBI:36781
name: 1-pyrrolinium
def: "A pyrroline that has formula C4H8N." []
synonym: "1-pyrroline" RELATED [UniProt:]
synonym: "3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=[NH+]C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19092
is_a: CHEBI:23763

[Term]
id: CHEBI:37949
name: azacycloalkane
synonym: "azacycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:50929
name: aziridinium
def: "An aziridinium ion that has formula C2H6N." []
synonym: "aziridinium ion" RELATED [ChEBI:]
synonym: "aziridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N" RELATED FORMULA [ChEBI:]
synonym: "C1C[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37949
relationship: is_conjugate_acid_of CHEBI:30969
is_a: CHEBI:50946

[Term]
id: CHEBI:38081
name: dithiole
synonym: "dithioles" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:48860
name: 1,3-dithiole
synonym: "1,3-dithioles" RELATED [ChEBI:]
is_a: CHEBI:38081

[Term]
id: CHEBI:48859
name: 1,2-dithiole
synonym: "1,2-dithioles" RELATED [ChEBI:]
is_a: CHEBI:38081

[Term]
id: CHEBI:50866
name: 3H-1,2-dithiole-3-thione
def: "A 1,2-dithiole that has formula C3H2S3." []
synonym: "3H-1,2-dithiole-3-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dithiol-3-thione" RELATED [ChemIDplus:]
synonym: "1,2-dithiole-3-thione" RELATED [ChemIDplus:]
synonym: "C3H2S3" RELATED FORMULA [ChEBI:]
synonym: "S=c1ccss1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZENMJMJWQSSNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48859

[Term]
id: CHEBI:38099
name: thiadiazoles
is_a: CHEBI:25693

[Term]
id: CHEBI:38102
name: triazines
def: "Compounds based on a triazine skeleton." []
is_a: CHEBI:38101
is_a: CHEBI:25693
is_a: CHEBI:50893

[Term]
id: CHEBI:26588
name: 1,3,5-triazines
def: "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure." []
synonym: "s-triazines" RELATED [ChEBI:]
is_a: CHEBI:38102

[Term]
id: CHEBI:38059
name: 1,3,5-triazine herbicide
synonym: "s-triazine herbicides" RELATED [ChEBI:]
synonym: "triazine herbicides" RELATED [ChEBI:]
synonym: "Triazinherbizid" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38061
name: methylthio-1,3,5-triazine herbicide
synonym: "methylthiotriazine herbicides" RELATED [ChEBI:]
synonym: "methylthio-s-triazine herbicides" RELATED [ChEBI:]
synonym: "methylthiotriazine herbicide" RELATED [ChEBI:]
is_a: CHEBI:38059
is_a: CHEBI:38174

[Term]
id: CHEBI:44156
name: terbutryn
alt_id: CHEBI:26867
alt_id: CHEBI:44152
def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." []
synonym: "N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:]
synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" RELATED [UM-BBD:]
synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:]
synonym: "Terbutryne" RELATED [ChemIDplus:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "terbutryn" EXACT [UM-BBD:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChEBI:]
synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" RELATED [PDBeChem:]
synonym: "C10H19N5S" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38061
is_a: CHEBI:38170

[Term]
id: CHEBI:26276
name: prometryn
def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." []
synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:]
synonym: "N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "Prometryne" RELATED [ChemIDplus:]
synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prometryn" EXACT [UM-BBD:]
synonym: "C10H19N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38061
is_a: CHEBI:38170

[Term]
id: CHEBI:22472
name: ametryn
def: "A methylthio-1,3,5-triazine herbicide that has formula C9H17N5S." []
synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:]
synonym: "Ametrex" RELATED [ChemIDplus:]
synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD:]
synonym: "Evik" RELATED [ChemIDplus:]
synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus:]
synonym: "Gesapax" RELATED [ChemIDplus:]
synonym: "ametryn" EXACT [UM-BBD:]
synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:]
synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ametryne" RELATED [ChemIDplus:]
synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "C9H17N5S" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NC(C)C)nc(SC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38061
is_a: CHEBI:38170

[Term]
id: CHEBI:34976
name: simetryn
def: "A methylthio-1,3,5-triazine herbicide that has formula C8H15N5S." []
synonym: "2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [ChemIDplus:]
synonym: "2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "2,4-bis(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChemIDplus:]
synonym: "Gy-Bon" RELATED [NIST Chemistry WebBook:]
synonym: "Simetryn" EXACT [KEGG COMPOUND:]
synonym: "N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:]
synonym: "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylthio-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "C8H15N5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(NCC)nc(SC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38061
is_a: CHEBI:38170

[Term]
id: CHEBI:38065
name: chloro-1,3,5-triazine herbicide
synonym: "chlorotriazine herbicide" RELATED [ChEBI:]
synonym: "chlorotriazine herbicides" RELATED [ChEBI:]
synonym: "chloro-s-triazine herbicides" RELATED [ChEBI:]
is_a: CHEBI:38059

[Term]
id: CHEBI:38069
name: cyanazine
alt_id: CHEBI:34658
alt_id: CHEBI:23421
def: "A 1,3,5-triazinylamino nitrile that has formula C9H13ClN6." []
synonym: "Fortrol" RELATED [NIST Chemistry WebBook:]
synonym: "Bladex" RELATED [NIST Chemistry WebBook:]
synonym: "Cyanazine" EXACT [KEGG COMPOUND:]
synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile" RELATED [NIST Chemistry WebBook:]
synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" RELATED [NIST Chemistry WebBook:]
synonym: "C9H13ClN6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38176
is_a: CHEBI:38168
is_a: CHEBI:38170
is_a: CHEBI:38065

[Term]
id: CHEBI:30265
name: 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile
def: "A 1,3,5-triazinylamino nitrile that has formula C10H15ClN6." []
synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38176
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:48790
name: (2R)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile
alt_id: CHEBI:30266
alt_id: CHEBI:48789
def: "A 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile that has formula C10H15ClN6." []
synonym: "DG-420315" RELATED [PDB:]
synonym: "(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:]
synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30265

[Term]
id: CHEBI:48786
name: (2S)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile
alt_id: CHEBI:48785
alt_id: CHEBI:30267
def: "A 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile that has formula C10H15ClN6." []
synonym: "2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:]
synonym: "(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "DG-420314" RELATED [PDB:]
synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30265

[Term]
id: CHEBI:15930
name: atrazine
alt_id: CHEBI:49479
alt_id: CHEBI:22672
alt_id: CHEBI:2916
alt_id: CHEBI:13865
def: "A chloro-1,3,5-triazine herbicide that has formula C8H14ClN5." []
synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" RELATED [IUBMB:]
synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" RELATED [PDBeChem:]
synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:]
synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" RELATED [ChemIDplus:]
synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:]
synonym: "Atrazine" EXACT [KEGG COMPOUND:]
synonym: "C8H14ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38065
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:38067
name: propazine
alt_id: CHEBI:34937
alt_id: CHEBI:26297
def: "A chloro-1,3,5-triazine herbicide that has formula C9H16ClN5." []
synonym: "6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "Prozinex" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "Propazine" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:]
synonym: "C9H16ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38170
is_a: CHEBI:38065

[Term]
id: CHEBI:27496
name: simazine
alt_id: CHEBI:26679
alt_id: CHEBI:9146
def: "A chloro-1,3,5-triazine herbicide that has formula C7H12ClN5." []
synonym: "2-chloro-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "Gesatop" RELATED [ChemIDplus:]
synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" RELATED [ChemIDplus:]
synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:]
synonym: "Princep" RELATED [ChemIDplus:]
synonym: "Simanex" RELATED [ChemIDplus:]
synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "Simazine" EXACT [KEGG COMPOUND:]
synonym: "C7H12ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NCC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38065
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:38066
name: methoxy-1,3,5-triazine herbicide
synonym: "methoxytriazine herbicide" RELATED [ChEBI:]
synonym: "methoxy-s-triazine herbicides" RELATED [ChEBI:]
synonym: "methoxytriazine herbicides" RELATED [ChEBI:]
is_a: CHEBI:38059
is_a: CHEBI:38177

[Term]
id: CHEBI:34934
name: prometon
def: "A methoxy-1,3,5-triazine herbicide that has formula C10H19N5O." []
synonym: "4,6-bis(isopropylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:]
synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "methoxypropazine" RELATED [NIST Chemistry WebBook:]
synonym: "Pramitol" RELATED [NIST Chemistry WebBook:]
synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "Prometon" EXACT [KEGG COMPOUND:]
synonym: "prometone" RELATED [NIST Chemistry WebBook:]
synonym: "Gesafram" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38066
is_a: CHEBI:38170

[Term]
id: CHEBI:38072
name: methometon
def: "A methoxy-1,3,5-triazine herbicide that has formula C12H23N5O3." []
synonym: "6-methoxy-N,N'-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23N5O3" RELATED FORMULA [ChEBI:]
synonym: "COCCCNc1nc(NCCCOC)nc(OC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWJLFUVWQAXWLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38066
is_a: CHEBI:38170

[Term]
id: CHEBI:30264
name: simeton
def: "A methoxy-1,3,5-triazine herbicide that has formula C8H15N5O." []
synonym: "N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "methoxy simazine" RELATED [ChemIDplus:]
synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "4,6-bis(ethylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "simeton" EXACT [ChemIDplus:]
synonym: "C8H15N5O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NCC)nc(OC)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKAMKLBXTLTVCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38066

[Term]
id: CHEBI:38028
name: cyanuric acid
alt_id: CHEBI:3983
alt_id: CHEBI:14042
def: "The enol tautomer of isocyanuric acid." []
synonym: "sym-triazinetriol" RELATED [NIST Chemistry WebBook:]
synonym: "tricyanic acid" RELATED [NIST Chemistry WebBook:]
synonym: "Cyanuric acid" EXACT [KEGG COMPOUND:]
synonym: "2,4,6-trihydroxy-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-Triazin-2,4,6-triol" RELATED [ChEBI:]
synonym: "Zyanursaeure" RELATED [ChEBI:]
synonym: "Cyanursaeure" RELATED [ChEBI:]
synonym: "trihydroxycyanidine" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-triazine-2,4,6-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-triazine-2,4,6-triol" RELATED [NIST Chemistry WebBook:]
synonym: "s-2,4,6-triazinetriol" RELATED [NIST Chemistry WebBook:]
synonym: "triazine-2,4,6-triol" RELATED [UM-BBD:]
synonym: "sym-triazine-2,4,6-triol" RELATED [UM-BBD:]
synonym: "C3H3N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38168
name: chloro-1,3,5-triazine
synonym: "chloro-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588
is_a: CHEBI:36683

[Term]
id: CHEBI:38074
name: 2-chloro-1,3,5-triazine
def: "A chloro-1,3,5-triazine that has formula C3H2ClN3." []
synonym: "2-chloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloro-s-triazine" RELATED [ChEBI:]
synonym: "C3H2ClN3" RELATED FORMULA [ChEBI:]
synonym: "Clc1ncncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTSVYUUXJSMGQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168

[Term]
id: CHEBI:27726
name: 6-chloro-1,3,5-triazine-2,4-diamine
alt_id: CHEBI:4375
alt_id: CHEBI:23598
def: "A chloro-1,3,5-triazine that has formula C3H4ClN5." []
synonym: "6-chloro-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-diamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-diaminotriazine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-diamino-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-diamino-s-triazine" RELATED [ChemIDplus:]
synonym: "Deisopropyldeethylatrazine" RELATED [KEGG COMPOUND:]
synonym: "C3H4ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVFVNNKYKYZTJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:27399
name: deisopropylatrazine
alt_id: CHEBI:4374
alt_id: CHEBI:23597
def: "A chloro-1,3,5-triazine that has formula C5H8ClN5." []
synonym: "2-amino-4-chloro-6-ethylamino-s-triazine" RELATED [ChemIDplus:]
synonym: "2-chloro-4-amino-6-ethylamino-s-triazine" RELATED [ChemIDplus:]
synonym: "amino-2-chloro-6-ethylamino-s-triazine" RELATED [UM-BBD:]
synonym: "2-amino-4-chloro-6-(ethylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deisopropylatrazine" RELATED [ChemIDplus:]
synonym: "Deisopropylatrazine" EXACT [KEGG COMPOUND:]
synonym: "C5H8ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:28212
name: deethylatrazine
alt_id: CHEBI:23581
alt_id: CHEBI:4355
def: "A chloro-1,3,5-triazine that has formula C6H10ClN5." []
synonym: "desethyl atrazine" RELATED [ChemIDplus:]
synonym: "6-chloro-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-chloro-N-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:]
synonym: "2-chloro-4-amino-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:]
synonym: "2-amino-4-chloro-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "4-deethylatrazine" RELATED [ChemIDplus:]
synonym: "Deethylatrazin" RELATED [ChemIDplus:]
synonym: "Deethylatrazine" EXACT [KEGG COMPOUND:]
synonym: "C6H10ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:1040
name: 6-chloro-1,3,5-triazine-2,4-diol
def: "A dihydroxy-1,3,5-triazine that has formula C3H2ClN3O2." []
synonym: "6-chloro-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-4,6-dihydroxy-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C3H2ClN3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDHNHFNGJCKAIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38173

[Term]
id: CHEBI:27797
name: 4-amino-6-chloro-1,3,5-triazin-2-ol
alt_id: CHEBI:1041
alt_id: CHEBI:19501
def: "A monohydroxy-1,3,5-triazine that has formula C3H3ClN4O." []
synonym: "4-amino-6-chloro-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C3H3ClN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHCVXTFBVDVFGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38168
is_a: CHEBI:38172
is_a: CHEBI:38169

[Term]
id: CHEBI:58964
name: cyanuric chloride
def: "1,3,5-triazine substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides." []
synonym: "2,4,6-Trichloro-sym-triazine" RELATED [ChemIDplus:]
synonym: "Cyanuryl chloride" RELATED [ChemIDplus:]
synonym: "Trichlorocyanidine" RELATED [ChemIDplus:]
synonym: "s-Triazine trichloride" RELATED [ChemIDplus:]
synonym: "sym-Trichlorotriazine" RELATED [ChemIDplus:]
synonym: "Cyanuric acid chloride" RELATED [ChemIDplus:]
synonym: "Cyanuric acid trichloride" RELATED [ChemIDplus:]
synonym: "Cyanuric trichloride" RELATED [ChemIDplus:]
synonym: "Tricyanogen chloride" RELATED [ChemIDplus:]
synonym: "2,4,6-Trichloro-s-triazine" RELATED [ChemIDplus:]
synonym: "2,4,6-trichloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3Cl3N3" RELATED FORMULA [ChEBI:]
synonym: "Clc1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGNCLNQXLYJVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:38168

[Term]
id: CHEBI:38169
name: monoamino-1,3,5-triazine
synonym: "monoamino-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:27900
name: N-ethylammelide
alt_id: CHEBI:911
alt_id: CHEBI:19352
def: "A dihydroxy-1,3,5-triazine that has formula C5H8N4O2." []
synonym: "N-ethylammelide" EXACT [ChemIDplus:]
synonym: "6-(ethylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C5H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILHRXTGGTUPFJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38173
is_a: CHEBI:38169

[Term]
id: CHEBI:28134
name: ammelide
alt_id: CHEBI:19353
alt_id: CHEBI:912
def: "A dihydroxy-1,3,5-triazine that has formula C3H4N4O2." []
synonym: "6-amino-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "Ammelide" EXACT [KEGG COMPOUND:]
synonym: "C3H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSKUZVBSHIWEFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38173
is_a: CHEBI:38169

[Term]
id: CHEBI:17247
name: N-isopropylammelide
alt_id: CHEBI:7300
alt_id: CHEBI:21741
alt_id: CHEBI:12603
def: "A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent." []
synonym: "6-(isopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Isopropylammelide" EXACT [KEGG COMPOUND:]
synonym: "C6H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBFMBHXVWIURSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38173
is_a: CHEBI:38169

[Term]
id: CHEBI:21695
name: N-cyclopropylammelide
alt_id: CHEBI:34868
def: "A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent." []
synonym: "N-cyclopropylammelide" EXACT [ChEBI:]
synonym: "6-(cyclopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C6H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)nc(NC2CC2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLNVGTGPKHCQME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38173
is_a: CHEBI:38169

[Term]
id: CHEBI:38170
name: diamino-1,3,5-triazine
synonym: "diamino-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:28646
name: ammeline
alt_id: CHEBI:19607
alt_id: CHEBI:1125
def: "A monohydroxy-1,3,5-triazine that has formula C3H5N5O." []
synonym: "4,6-diamino-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ammeline" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-4,6-diamino-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "C3H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MASBWURJQFFLOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38172
is_a: CHEBI:38170

[Term]
id: CHEBI:18316
name: 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
alt_id: CHEBI:5800
alt_id: CHEBI:20297
alt_id: CHEBI:11942
def: "A monohydroxy-1,3,5-triazine that has formula C8H15N5O." []
synonym: "4-(ethylamino)-6-(isopropylamino)-s-triazin-2-ol" RELATED [ChemIDplus:]
synonym: "2-hydroxyatrazine" RELATED [ChemIDplus:]
synonym: "4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxydechloroatrazine" RELATED [UM-BBD:]
synonym: "4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:]
synonym: "Hydroxyatrazine" RELATED [KEGG COMPOUND:]
synonym: "C8H15N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(O)nc(NC(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFMIMWNQWAWNDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38170
is_a: CHEBI:38172

[Term]
id: CHEBI:28363
name: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol
alt_id: CHEBI:23599
alt_id: CHEBI:4376
def: "A monohydroxy-1,3,5-triazine that has formula C5H9N5O." []
synonym: "4-amino-6-(ethylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-6-(ethylamino)-s-triazin-2-ol" RELATED [ChemIDplus:]
synonym: "Deisopropylhydroxyatrazine" RELATED [KEGG COMPOUND:]
synonym: "C5H9N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRVCXZWINJOORX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38170
is_a: CHEBI:38172

[Term]
id: CHEBI:38071
name: 1,3,5-triazine-2,4-diamine
def: "A diamino-1,3,5-triazine that has formula C3H5N5." []
synonym: "2,6-diamino-s-triazine" RELATED [ChemIDplus:]
synonym: "guanamine" RELATED [ChemIDplus:]
synonym: "2,4-diamino-s-triazine" RELATED [ChemIDplus:]
synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "formoguanamine" RELATED [ChemIDplus:]
synonym: "4,6-diamino-s-triazine" RELATED [ChemIDplus:]
synonym: "diamino-s-triazine" RELATED [ChemIDplus:]
synonym: "C3H5N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZXTWGWHSMCWGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38170

[Term]
id: CHEBI:38171
name: nitro-1,3,5-triazine
synonym: "nitro-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:18920
name: 1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine
def: "A nitro-1,3,5-triazine that has formula C3H5N5O4." []
synonym: "1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5N5O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYWPLBFUPOGEQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38171

[Term]
id: CHEBI:19074
name: 1-nitro-1,2-dihydro-1,3,5-triazine
def: "A nitro-1,3,5-triazine that has formula C3H4N4O2." []
synonym: "1-nitro-1,2-dihydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN=CN=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBKITNQUCNTOHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38171

[Term]
id: CHEBI:38172
name: monohydroxy-1,3,5-triazine
synonym: "monohydroxy-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38173
name: dihydroxy-1,3,5-triazine
synonym: "dihydroxy-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38175
name: triamino-1,3,5-triazine
synonym: "triamino-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:30260
name: cyromazine
alt_id: CHEBI:23504
alt_id: CHEBI:21697
alt_id: CHEBI:34661
def: "A triamino-1,3,5-triazine that has formula C6H10N6." []
synonym: "2,4-diamino-6-(cyclopropylamino)-s-triazine" RELATED [ChemIDplus:]
synonym: "N-cyclopropyl-1,3,5-triazine-2,4,6-triamine" RELATED [ChemIDplus:]
synonym: "Larvadex" RELATED [ChemIDplus:]
synonym: "Vetrazin" RELATED [ChemIDplus:]
synonym: "N-cyclopropylmelamine" RELATED [UM-BBD:]
synonym: "Trigard" RELATED [ChemIDplus:]
synonym: "N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyromazine" EXACT [KEGG COMPOUND:]
synonym: "2-Cyclopropylamino-4,6-diamino-s-triazine" RELATED [KEGG COMPOUND:]
synonym: "Cyclopropylmelamine" RELATED [KEGG COMPOUND:]
synonym: "C6H10N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(NC2CC2)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38175

[Term]
id: CHEBI:24564
name: hexamethylmelamine
def: "A triamino-1,3,5-triazine that has formula C9H18N6." []
synonym: "N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "altretamine" RELATED INN [ChemIDplus:]
synonym: "2,4,6-tris(dimethylamino)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "HMM" RELATED [ChemIDplus:]
synonym: "altretamina" RELATED INN [ChemIDplus:]
synonym: "altretaminum" RELATED INN [ChemIDplus:]
synonym: "Hexalen" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2,4,6-tris(dimethylamino)-1,3,5-triazine" RELATED [ChemIDplus:]
synonym: "Hexastat" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C9H18N6" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1nc(nc(n1)N(C)C)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38175

[Term]
id: CHEBI:53778
name: almitrine
def: "A triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position." []
synonym: "almitrinum" RELATED INN [ChemIDplus:]
synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "almitrine" RELATED INN [KEGG DRUG:]
synonym: "almitrina" RELATED INN [ChemIDplus:]
synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine" RELATED [ChEBI:]
synonym: "C26H29F2N7" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBDOVFRMEYHSQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38175
is_a: CHEBI:26144

[Term]
id: CHEBI:38174
name: methylthio-1,3,5-triazine
synonym: "methylthio-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38062
name: 2-(methylthio)-1,3,5-triazine
def: "A methylthio-1,3,5-triazine that has formula C4H5N3S." []
synonym: "2-(methylsulfanyl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3S" RELATED FORMULA [ChEBI:]
synonym: "CSc1ncncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOPHAXVWACNHPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38174

[Term]
id: CHEBI:38928
name: 6-(methylthio)-1,3,5-triazine-2,4-diamine
def: "A methylthio-1,3,5-triazine that has formula C4H7N5S." []
synonym: "6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:]
synonym: "C4H7N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFPNVVXUUHYBQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38174

[Term]
id: CHEBI:38176
name: 1,3,5-triazinylamino nitrile
synonym: "1,3,5-triazinylamino nitriles" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38177
name: methoxy-1,3,5-triazine
synonym: "methoxy-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38929
name: 2-methoxy-1,3,5-triazine
def: "A methoxy-1,3,5-triazine that has formula C4H5N3O." []
synonym: "2-methoxy-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3O" RELATED FORMULA [ChEBI:]
synonym: "COc1ncncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCMONXLWVRSCBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38177

[Term]
id: CHEBI:38930
name: 6-methoxy-1,3,5-triazine-2,4-diamine
def: "A methoxy-1,3,5-triazine that has formula C4H7N5O." []
synonym: "2,4-diamino-6-methoxy-s-triazine" RELATED [ChemIDplus:]
synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-diamino-2-methoxy-s-triazine" RELATED [ChemIDplus:]
synonym: "C4H7N5O" RELATED FORMULA [ChEBI:]
synonym: "COc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVMFICQRQHBOOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38177

[Term]
id: CHEBI:27919
name: tretamine
alt_id: CHEBI:9708
alt_id: CHEBI:27109
def: "A 1,3,5-triazine that has formula C9H12N6." []
synonym: "2,4,6-tri(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-tris(aziridin-1-yl)-1,3,5-triazine" RELATED [ChEBI:]
synonym: "2,4,6-tris(1-aziridinyl)-s-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "tretamine" EXACT [ChemIDplus:]
synonym: "2,4,6-tris(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-tri(aziridin-1-yl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triethylenemelamine" RELATED [KEGG COMPOUND:]
synonym: "Trisaziridinyltriazine" RELATED [KEGG COMPOUND:]
synonym: "TEM" RELATED [ChEBI:]
synonym: "C9H12N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN1c1nc(nc(n1)N1CC1)N1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUCJMVBFZDHPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:30262
name: 2,4,6-tris(hydroxyamino)-1,3,5-triazine
def: "A 1,3,5-triazine that has formula C3H6N6O3." []
synonym: "N,N',N''-trihydroxy-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:]
synonym: "ONc1nc(NO)nc(NO)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZVSRQPFVSOCAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:48009
name: N-glycosyl-1,3,5-triazine
synonym: "N-glycosyl-1,3,5-triazines" RELATED [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:26588

[Term]
id: CHEBI:2038
name: 5-azacytidine
def: "A N-glycosyl-1,3,5-triazine that has formula C8H12N4O5." []
synonym: "5-azacytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Azacytidine" EXACT [KEGG COMPOUND:]
synonym: "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one" RELATED [ChemIDplus:]
synonym: "Azacitidine" RELATED [KEGG COMPOUND:]
synonym: "C8H12N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48009

[Term]
id: CHEBI:30263
name: terbutylazine
def: "A 1,3,5-triazine that has formula C9H16ClN5." []
synonym: "N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terbuthylazine" RELATED [NIST Chemistry WebBook:]
synonym: "Terbutylazine" EXACT [ChemIDplus:]
synonym: "Terbutylethylazine" RELATED [ChemIDplus:]
synonym: "C9H16ClN5" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZXISNSWEXTPMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:39410
name: 1,2,4-triazines
def: "Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure." []
is_a: CHEBI:38102

[Term]
id: CHEBI:48018
name: N-glycosyl-1,2,4-triazine
synonym: "N-glycosyl-1,2,4-triazines" RELATED [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:39410

[Term]
id: CHEBI:35668
name: 6-azauridine
def: "A N-glycosyl-1,2,4-triazine that has formula C8H11N3O6." []
synonym: "2-beta-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:]
synonym: "Azauridine" RELATED [ChemIDplus:]
synonym: "6-Azauracil 1-riboside" RELATED [ChemIDplus:]
synonym: "6-azauridine" EXACT [ChEBI:]
synonym: "2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:]
synonym: "2-beta-D-ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazine riboside" RELATED [ChemIDplus:]
synonym: "C8H11N3O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYXSYVWAUAUWLD-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48018

[Term]
id: CHEBI:53745
name: 6-azauracil
def: "A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions." []
synonym: "4(6)-Azauracil" RELATED [ChemIDplus:]
synonym: "s-Triazine-3,5(2H,4H)-dione" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:]
synonym: "as-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:]
synonym: "as-Triazine-3,5-diol" RELATED [ChemIDplus:]
synonym: "1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azauracil" RELATED [ChemIDplus:]
synonym: "1,2,4-Triazine-3,5-diol" RELATED [ChemIDplus:]
synonym: "C3H3N3O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1cn[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSPYSWLZOPCOLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39410

[Term]
id: CHEBI:59099
name: 1,2,3-triazines
is_a: CHEBI:38102

[Term]
id: CHEBI:38260
name: pyrrolidines
alt_id: CHEBI:38191
alt_id: CHEBI:26922
def: "Any of a class of heterocyclic amines having a saturated five-membered ring." []
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:38275
name: pyrrolidinone
synonym: "pyrrolidinones" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:43533
name: 1,5,5-trimethylpyrrolidin-2-one
alt_id: CHEBI:36593
alt_id: CHEBI:43530
def: "A N-alkylpyrrolidine that has formula C7H13NO." []
synonym: "1,5,5-trimethylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" RELATED [PDBeChem:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CN1C(=O)CCC1(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YARDEGUIPATLSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46775
is_a: CHEBI:38275

[Term]
id: CHEBI:38615
name: cyclopiazonic acid
alt_id: CHEBI:23498
alt_id: CHEBI:23499
synonym: "Cyclopiazonsaeuren" RELATED [ChEBI:]
synonym: "cyclopiazonic acids" RELATED [ChEBI:]
synonym: "Zyklopiazonsaeuren" RELATED [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:24828

[Term]
id: CHEBI:22838
name: beta-cyclopiazonic acid
synonym: "beta-Cyclopiazonsaeure" RELATED [ChEBI:]
synonym: "beta-Zyklopiazonsaeure" RELATED [ChEBI:]
synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38615

[Term]
id: CHEBI:17233
name: (3Z,5S)-3-(1-hydroxyethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione
alt_id: CHEBI:22837
alt_id: CHEBI:12393
def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." []
synonym: "(3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-cyclopiazonic acid" RELATED [UniProt:]
synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLDTVPRYVAHRIQ-BQGMYUGNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58067
is_a: CHEBI:22838

[Term]
id: CHEBI:10365
name: (5S)-3-acetyl-4-hydroxy-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}-1,5-dihydro-2H-pyrrol-2-one
def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." []
synonym: "(5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Cyclopiazonate" RELATED [KEGG COMPOUND:]
synonym: "dehydrodisecocyclopiazonic acid" RELATED [ChemIDplus:]
synonym: "(S)-3-acetyl-1,5-dihydro-4-hydroxy-5-((4-(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-2H-pyrrol-2-one" RELATED [ChemIDplus:]
synonym: "C20H22N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)C(C(C)=O)=C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVUXMIXDFMUPLL-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22838

[Term]
id: CHEBI:12336
name: alpha-cyclopiazonic acids
synonym: "alpha-Zyklopiazonsaeure" RELATED [ChEBI:]
synonym: "alpha-Cyclopiazonsaeure" RELATED [ChEBI:]
synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38615

[Term]
id: CHEBI:17734
name: alpha-cyclopiazonic acid
alt_id: CHEBI:10227
alt_id: CHEBI:22449
def: "A member of the alpha-cyclopiazonic acids that has formula C20H20N2O3." []
synonym: "(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cyclopiazonic acid" EXACT [UniProt:]
synonym: "alpha-Cyclopiazonate" RELATED [KEGG COMPOUND:]
synonym: "alpha-Cyclopiazonic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H20N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12336
relationship: is_conjugate_acid_of CHEBI:58256

[Term]
id: CHEBI:22450
name: (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
synonym: "cyclopiazonic acid" RELATED [ChemIDplus:]
synonym: "(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZINUGQCTHLQAZ-DQYPLSBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12336

[Term]
id: CHEBI:42229
name: (3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one
def: "A pyrrolidinone that has formula C8H16N2O2." []
synonym: "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:]
synonym: "(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O2" RELATED FORMULA [PDBeChem:]
synonym: "CC(O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5?,6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXMPAAAEMQSIAK-BYRXKDITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:43644
name: (3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one
def: "A pyrrolidinone that has formula C8H14N2O2." []
synonym: "(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:]
synonym: "C8H14N2O2" RELATED FORMULA [PDBeChem:]
synonym: "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFDIYLJAXOWYNO-BQBZGAKWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:44618
name: (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one
def: "A pyrrolidinone that has formula C8H14N2O3." []
synonym: "C8H14N2O3" RELATED FORMULA [PDBeChem:]
synonym: "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZFXLIWWJCODDL-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:44348
name: N-ethylsuccinimide
def: "A dicarboximide that has formula C6H9NO2." []
synonym: "N-Ethylsuccinimide" EXACT [ChemIDplus:]
synonym: "1-ETHYL-PYRROLIDINE-2,5-DIONE" RELATED [PDBeChem:]
synonym: "1-ethylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHAZCVNUKKZTLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:44835
name: 5-oxopyrrolidine-2-carbaldehyde
alt_id: CHEBI:41497
alt_id: CHEBI:44834
is_a: CHEBI:38275
is_a: CHEBI:46779

[Term]
id: CHEBI:46424
name: 5-\{[(2-amino-9H-purin-6-yl)oxy]methyl\}pyrrolidin-2-one
is_a: CHEBI:20702
is_a: CHEBI:38275

[Term]
id: CHEBI:40318
name: N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl\}thieno[3,2-b]pyridine-2-sulfonamide
is_a: CHEBI:37942
is_a: CHEBI:24922
is_a: CHEBI:38275

[Term]
id: CHEBI:47240
name: (4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone
is_a: CHEBI:37143
is_a: CHEBI:37141
is_a: CHEBI:35624
is_a: CHEBI:38275
is_a: CHEBI:24922

[Term]
id: CHEBI:51885
name: BODIPY 630/650-X
def: "A BODIPY dye that has formula C33H31BF2N4O6S." []
synonym: "6-(((4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s- indacene-3-yl)styryloxy)acetyl)aminohexanoic acid" RELATED [ChEBI:]
synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-{4-[2-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)ethenyl]phenoxy}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H31BF2N4O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZBGLTNFAMQEEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:51123

[Term]
id: CHEBI:51887
name: BODIPY FL-X
def: "A BODIPY dye that has formula C24H29BF2N4O5." []
synonym: "6-((4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C24H29BF2N4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWACOFBGFAKYPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275

[Term]
id: CHEBI:51891
name: BODIPY TMR-X
def: "A BODIPY dye that has formula C31H35BF2N4O6." []
synonym: "[N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(2-{[5-(4-methoxyphenyl)-1H-pyrrol-2-yl-kappaN]methylene}-3,5-dimethyl-2H-pyrrol-4-yl-kappaN)propanamidato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-((4,4-difluoro-1,3-dimethyl-5-(4-methoxyphenyl)-4- bora-3a,4a-diaza-s-indacene-2-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C31H35BF2N4O6" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRDQURHVJJVDRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275

[Term]
id: CHEBI:51892
name: BODIPY TR-X
def: "A BODIPY dye that has formula C31H29BF2N4O6S." []
synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(((4-(4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)phenoxy)acetyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C31H29BF2N4O6S" RELATED FORMULA [ChEBI:]
synonym: "F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NCYPKNAEMUYMBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275

[Term]
id: CHEBI:51893
name: BODIPY 650/665-X
def: "A BODIPY dye that has formula C33H32BF2N5O6." []
synonym: "(2-[4-(2-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN~1~)methylene]-2H-pyrrol-5-yl-kappaN}ethenyl)phenoxy]-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(((4,4-difluoro-5-(2-pyrrolyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)styryloxy)acetyl)aminohexanoic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C33H32BF2N5O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDXXFTJLAKSQSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275

[Term]
id: CHEBI:52253
name: QSY35 succinimidyl ester
def: "A pyrrolidinone that has formula C18H13N5O7." []
synonym: "QSY 35" RELATED [ChEBI:]
synonym: "1-[({4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenyl}acetyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H13N5O7" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(Nc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H13N5O7/c24-14-7-8-15(25)22(14)29-16(26)9-10-1-3-11(4-2-10)19-12-5-6-13(23(27)28)18-17(12)20-30-21-18/h1-6,19H,7-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMRIOMQGYOXUCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:104872
name: rolipram
alt_id: CHEBI:32104
def: "Pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position.  It is a type IV-specific phosphodiesterase (PDE4) inhibitor." []
synonym: "4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone" RELATED [ChemIDplus:]
synonym: "rolipram" RELATED INN [ChemIDplus:]
synonym: "rolipramum" RELATED INN [ChemIDplus:]
synonym: "4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H21NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJORMJIFDVBMOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275

[Term]
id: CHEBI:59540
name: (+)-rolipram
def: "The (S)-enantiomer of rolipram." []
synonym: "(4S)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-rolipram" RELATED [ChEBI:]
synonym: "C16H21NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJORMJIFDVBMOB-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:104872

[Term]
id: CHEBI:40133
name: (-)-rolipram
alt_id: CHEBI:40062
alt_id: CHEBI:45436
alt_id: CHEBI:40127
alt_id: CHEBI:281755
def: "The (R)-enantiomer of rolipram." []
synonym: "(R)-(-)-rolipram" RELATED [ChEBI:]
synonym: "(R)-rolipram" RELATED [ChEBI:]
synonym: "(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ROLIPRAM" RELATED [PDBeChem:]
synonym: "(R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one" RELATED [ChEMBL:]
synonym: "C16H21NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:104872

[Term]
id: CHEBI:681848
name: doxapram
def: "N-Ethylpyrrolidin-2-one in which both or the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." []
synonym: "Doxapram" EXACT [ChEMBL:]
synonym: "1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone" RELATED [ChemIDplus:]
synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-doxapram" RELATED [ChEBI:]
synonym: "doxapram" RELATED INN [KEGG DRUG:]
synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDJYSQDBULQSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:38785

[Term]
id: CHEBI:59842
name: (R)-doxapram
def: "The (R)-enantiomer of doxapram." []
synonym: "(4R)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "doxapram" RELATED INN [KEGG DRUG:]
synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN1C[C@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDJYSQDBULQSI-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:681848

[Term]
id: CHEBI:59843
name: (S)-doxapram
def: "The (S)-enantiomer of doxapram." []
synonym: "(4S)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "doxapram" RELATED INN [KEGG DRUG:]
synonym: "C24H30N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN1C[C@@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFDJYSQDBULQSI-JOCHJYFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:681848

[Term]
id: CHEBI:4887
name: ethosuximide
alt_id: CHEBI:131811
def: "Pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures." []
synonym: "alpha-ethyl-alpha-methylsuccinimide" RELATED [ChemIDplus:]
synonym: "3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methyl-gamma-ethyl-succinimide" RELATED [ChemIDplus:]
synonym: "ethosuximidum" RELATED INN [ChemIDplus:]
synonym: "3-methyl-3-ethylpyrrolidine-2,5-dione" RELATED [ChemIDplus:]
synonym: "ethosuximide" RELATED INN [ChemIDplus:]
synonym: "etosuximida" RELATED INN [ChemIDplus:]
synonym: "gamma-ethyl-gamma-methyl-succinimide" RELATED [ChEBI:]
synonym: "Aethosuximide" RELATED [ChemIDplus:]
synonym: "Ethosuximide" EXACT [KEGG COMPOUND:]
synonym: "3-methyl-3-ethylsuccinimide" RELATED [ChemIDplus:]
synonym: "3-ethyl-3-methylsuccinimide" RELATED [ChemIDplus:]
synonym: "2-ethyl-2-methylsuccinimide" RELATED [ChemIDplus:]
synonym: "3-ethyl-3-methyl-2,5-pyrrolidinedione" RELATED [ChEBI:]
synonym: "alpha-methyl-alpha-ethylsuccinimide" RELATED [ChemIDplus:]
synonym: "(+-)-2-ethyl-2-methylsuccinimide" RELATED [ChemIDplus:]
synonym: "2-methyl-2-ethylsuccinimide" RELATED [ChemIDplus:]
synonym: "C7H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:60354
name: (R)-ethosuximide
def: "The (R)-enantiomer of ethosuximide." []
synonym: "(3R)-3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethosuximide" RELATED INN [ChEBI:]
synonym: "ethosuximida" RELATED INN [ChEBI:]
synonym: "(R)-2-methyl-2-ethylsuccinimide" RELATED [ChEBI:]
synonym: "ethosuximidum" RELATED INN [ChEBI:]
synonym: "C7H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@]1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAPOVYFOVVWLRS-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4887

[Term]
id: CHEBI:60355
name: (S)-ethosuximide
def: "The (S)-enantiomer of ethosuximide." []
synonym: "ethosuximida" RELATED INN [ChEBI:]
synonym: "ethosuximide" RELATED INN [ChEBI:]
synonym: "(S)-2-methyl-2-ethylsuccinimide" RELATED [ChEBI:]
synonym: "(3S)-3-ethyl-3-methylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethosuximidum" RELATED INN [ChEBI:]
synonym: "C7H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@]1(C)CC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAPOVYFOVVWLRS-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4887

[Term]
id: CHEBI:26456
name: pyrrolidine alkaloid
synonym: "pyrrolidine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38260

[Term]
id: CHEBI:46750
name: hygrine
alt_id: CHEBI:18717
alt_id: CHEBI:5820
def: "A pyrrolidine alkaloid that has formula C8H15NO." []
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:]
synonym: "(R)-hygrine" RELATED [ChEBI:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [NIST Chemistry WebBook:]
synonym: "(+)-Hygrine" RELATED [KEGG COMPOUND:]
synonym: "Hygrine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC[C@@H]1CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADKXZIOQKHHDNQ-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46775
is_a: CHEBI:26456

[Term]
id: CHEBI:27920
name: cuscohygrine
alt_id: CHEBI:23415
alt_id: CHEBI:3963
def: "A pyrrolidine alkaloid that has formula C13H24N2O." []
synonym: "(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [ChemIDplus:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-Cuscohygrine" RELATED [ChemIDplus:]
synonym: "Cuskhygrine" RELATED [KEGG COMPOUND:]
synonym: "Cuscohygrine" EXACT [KEGG COMPOUND:]
synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEBIACKKLGVLFZ-TXEJJXNPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46775
is_a: CHEBI:26456

[Term]
id: CHEBI:6980
name: monocrotaline
def: "A pyrrolidine alkaloid that has formula C16H23NO6." []
synonym: "Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate" RELATED [ChemIDplus:]
synonym: "Monocrotaline" EXACT [KEGG COMPOUND:]
synonym: "(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione" RELATED [ChemIDplus:]
synonym: "Testosterone oenanthate" RELATED [ChemIDplus:]
synonym: "C16H23NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVCMHGGNRFRMAD-XFGHUUIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26456

[Term]
id: CHEBI:92
name: (-)-hygrine
def: "A pyrrolidine alkaloid that has formula C8H15NO." []
synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:]
synonym: "(S)-hygrine" RELATED [ChEBI:]
synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Hygrine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC[C@H]1CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADKXZIOQKHHDNQ-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26456
is_a: CHEBI:46775

[Term]
id: CHEBI:45149
name: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone
is_a: CHEBI:38260
is_a: CHEBI:46810

[Term]
id: CHEBI:46767
name: pyrrolidinecarboxylic acid
synonym: "pyrrolidinecarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46768
name: fluoropyrrolidine
synonym: "fluoropyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:38260

[Term]
id: CHEBI:46769
name: aminopyrrolidine
synonym: "aminopyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:45984
name: 2''-(4-methoxyphenyl)-5-(3-aminopyrrolidin-1-yl)-2,5',2',5''-ter(benzimidazole)
is_a: CHEBI:22715
is_a: CHEBI:46769
is_a: CHEBI:36820

[Term]
id: CHEBI:36143
name: miboplatin
def: "A platinum coordination entity that has formula C11H18N2O4Pt." []
synonym: "(SP-4-3)-[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']{1-[(2R)-pyrrolidin-2-yl-kappaN]methanamine-kappaN}platinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "miboplatin" EXACT [ChemIDplus:]
synonym: "C11H18N2O4Pt" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]11OC(=O)C2(CCC2)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4.C5H12N2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-4-5-2-1-3-7-5;/h1-3H2,(H,7,8)(H,9,10);5,7H,1-4,6H2;/q;;+2/p-2/t;5-;/m.1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXUHLUDUCZQMDI-UTYJZAQGSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862
is_a: CHEBI:38260

[Term]
id: CHEBI:46772
name: pyrrolidine N-oxide
synonym: "pyrrolidine N-oxides" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:35580

[Term]
id: CHEBI:46773
name: hydroxypyrrolidine
synonym: "hydroxypyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46776
name: dihydroxypyrrolidine
synonym: "dihydroxypyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:46773

[Term]
id: CHEBI:42697
name: (2R,3R,4S)-2-(\{[(1S)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol
def: "A dihydroxypyrrolidine that has formula C13H20N2O3." []
synonym: "(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:]
synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:]
synonym: "OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGMKEJTXCCFISS-FVCCEPFGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46776

[Term]
id: CHEBI:42787
name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol
def: "A dihydroxypyrrolidine that has formula C13H20N2O3." []
synonym: "(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:]
synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:]
synonym: "OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGMKEJTXCCFISS-MROQNXINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46776

[Term]
id: CHEBI:44118
name: (3S,4R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:43317
name: 1,4-dideoxy-1,4-iminoribitol
is_a: CHEBI:46776

[Term]
id: CHEBI:4289
name: 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine
is_a: CHEBI:46776

[Term]
id: CHEBI:43362
name: immucillin H
def: "A dihydroxypyrrolidine that has formula C11H14N4O4." []
synonym: "Fodosine" RELATED [ChemIDplus:]
synonym: "1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:]
synonym: "(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol" RELATED [PDBeChem:]
synonym: "Forodesine" RELATED [ChemIDplus:]
synonym: "(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol" RELATED [IUPAC:]
synonym: "7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Immucillin-H" RELATED [ChemIDplus:]
synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWKXDMQDITUYRK-KUBHLMPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:43467
name: immucillin G
def: "A dihydroxypyrrolidine that has formula C11H15N5O4." []
synonym: "1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:]
synonym: "2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol" RELATED [IUPAC:]
synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:]
synonym: "Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBIDJCVAURJXFG-PVEDRDFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:42683
name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)-5-methylpyrrolidine-3,4-diol
synonym: "CC1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9?,11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHLOMLBNZUMIHX-UCEUCECBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46776

[Term]
id: CHEBI:46134
name: (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:44290
name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:45008
name: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol
synonym: "Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQENVZNKXLCDLF-YTWAJWBKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46776

[Term]
id: CHEBI:42033
name: 2,5-dideoxy-2,5-imino-D-glucitol
is_a: CHEBI:46776

[Term]
id: CHEBI:46777
name: monohydroxypyrrolidine
synonym: "monohydroxypyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:46773

[Term]
id: CHEBI:39663
name: (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
is_a: CHEBI:38670
is_a: CHEBI:46777
is_a: CHEBI:46775

[Term]
id: CHEBI:45867
name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
is_a: CHEBI:38670
is_a: CHEBI:46775
is_a: CHEBI:46777

[Term]
id: CHEBI:46194
name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(cyclohexylthio)methyl]pyrrolidin-3-ol
is_a: CHEBI:38670
is_a: CHEBI:46775
is_a: CHEBI:46777

[Term]
id: CHEBI:40148
name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-(2'-\{[(3R)-3-hydroxypyrrolidin-1-yl]methyl\}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
is_a: CHEBI:46699
is_a: CHEBI:37143
is_a: CHEBI:46777
is_a: CHEBI:51545

[Term]
id: CHEBI:41950
name: 3-hydroxy-4-hydroxymethyl-1-(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)pyrrolidinium
is_a: CHEBI:38670
is_a: CHEBI:46777
is_a: CHEBI:46775

[Term]
id: CHEBI:338412
name: (-)-anisomycin
alt_id: CHEBI:2737
alt_id: CHEBI:40748
def: "An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system." []
synonym: "(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate" RELATED [ChemIDplus:]
synonym: "2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate" RELATED [ChemIDplus:]
synonym: "2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine" RELATED [ChemIDplus:]
synonym: "Anisomycin" RELATED [KEGG COMPOUND:]
synonym: "C14H19NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKJYKKNCCRKFSL-RDBSUJKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46777
is_a: CHEBI:25558

[Term]
id: CHEBI:46775
name: N-alkylpyrrolidine
synonym: "N-alkylpyrrolidines" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:41593
name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol
def: "A chromanol that has formula C28H31NO4." []
synonym: "(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL" EXACT [PDBeChem:]
synonym: "C28H31NO4" RELATED FORMULA [PDBeChem:]
synonym: "C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPVKGTWRXBSJKO-LHXLBICKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23229
is_a: CHEBI:46775

[Term]
id: CHEBI:6011
name: isoficine
is_a: CHEBI:38686
is_a: CHEBI:46775

[Term]
id: CHEBI:5059
name: ficine
is_a: CHEBI:38686
is_a: CHEBI:46775

[Term]
id: CHEBI:33534
name: N,N'-(9-\{[4-(dimethylamino)phenyl]amino\}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
def: "An acridine that has formula C35H43N7O2." []
synonym: "9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine" RELATED [ChEBI:]
synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H43N7O2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKPYSYRMIXRZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213
is_a: CHEBI:46775

[Term]
id: CHEBI:40608
name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:40620
name: (2S,3R)-2-(4-\{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:40702
name: (2S,3R)-2-(4-\{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:41245
name: 1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl\}phenoxy)ethyl]pyrrolidine
is_a: CHEBI:38836
is_a: CHEBI:46775

[Term]
id: CHEBI:41226
name: 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol
is_a: CHEBI:38836
is_a: CHEBI:46775

[Term]
id: CHEBI:40713
name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:41172
name: \{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl\}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone
is_a: CHEBI:38836
is_a: CHEBI:46775

[Term]
id: CHEBI:39032
name: N-cyclohexylpyrrolidine
def: "A ring assembly that has formula C10H19N." []
synonym: "1-cyclohexylpyrrolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCC(CC1)N1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULBBXWVIXXPSOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:46775

[Term]
id: CHEBI:39030
name: perfluoro-N-cyclohexylpyrrolidine
def: "An organofluorine compound that has formula C10F19N." []
synonym: "FCHP" RELATED [ChEBI:]
synonym: "F-N-cyclohexylpyrrolidine" RELATED [ChEBI:]
synonym: "2,2,3,3,4,4,5,5-octafluoro-1-(undecafluorocyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10F19N" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYYBBMCBAFICKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:31762
name: lanperisone hydrochloride
is_a: CHEBI:37143
is_a: CHEBI:46775

[Term]
id: CHEBI:47283
name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
is_a: CHEBI:37141
is_a: CHEBI:38836
is_a: CHEBI:46775

[Term]
id: CHEBI:50922
name: eletriptan
def: "Eletriptan is an N-alkylpyrrolidine, being N-methylpyrrolidine in which the pro-R hydrogen at position 2 is substituted by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group." []
synonym: "eletriptan" RELATED INN [ChEBI:]
synonym: "3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "eletriptan" RELATED INN [ChemIDplus:]
synonym: "eletriptan" RELATED INN [ChEBI:]
synonym: "eletriptanum" RELATED INN [ChEBI:]
synonym: "C22H26N2O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:46775
is_a: CHEBI:35850
relationship: is_conjugate_base_of CHEBI:61177

[Term]
id: CHEBI:3738
name: clemastine
alt_id: CHEBI:569763
def: "2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." []
synonym: "clemastinum" RELATED INN [ChemIDplus:]
synonym: "clemastine" RELATED INN [ChemIDplus:]
synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine" RELATED [ChemIDplus:]
synonym: "(+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine" RELATED [NIST Chemistry WebBook:]
synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "clemastina" RELATED INN [ChemIDplus:]
synonym: "Clemastine" EXACT [KEGG COMPOUND:]
synonym: "C21H26ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNNUSGIPVFPVBX-NHCUHLMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46775

[Term]
id: CHEBI:46778
name: pyrrolidinoquinazoline
synonym: "pyrrolidinoquinazolines" RELATED [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:38530

[Term]
id: CHEBI:44804
name: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
is_a: CHEBI:38771
is_a: CHEBI:46778

[Term]
id: CHEBI:44919
name: 6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline
is_a: CHEBI:46778

[Term]
id: CHEBI:46779
name: pyrrolidinecarbaldehyde
synonym: "pyrrolidinecarbaldehydes" RELATED [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46783
name: pyrrolidinecarbohydrazide
synonym: "pyrrolidinecarbohydrazides" RELATED [ChEBI:]
is_a: CHEBI:35363
is_a: CHEBI:38260

[Term]
id: CHEBI:48293
name: epolamine
def: "A pyrrolidine that has formula C6H13NO." []
synonym: "1-(2-hydroxyethyl)pyrrolidine" RELATED [ChemIDplus:]
synonym: "pyrrolidinoethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-(pyrrolidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrrolidinoethanol" RELATED [ChemIDplus:]
synonym: "N-beta-hydroxyethylpyrrolidine" RELATED [NIST Chemistry WebBook:]
synonym: "1-pyrrolidineethanol" RELATED [ChemIDplus:]
synonym: "HEP" RELATED [NIST Chemistry WebBook:]
synonym: "C6H13NO" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38260
relationship: is_conjugate_base_of CHEBI:48312

[Term]
id: CHEBI:48312
name: 1-(2-hydroxyethyl)pyrrolidinium
def: "A pyrrolidine that has formula C6H14NO." []
synonym: "1-(2-hydroxyethyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCO)CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38260
relationship: is_conjugate_acid_of CHEBI:48293

[Term]
id: CHEBI:47334
name: 5-chloro-6-\{[(2Z)-2-iminopyrrolidin-1-yl]methyl\}uracil
is_a: CHEBI:38260
is_a: CHEBI:36683

[Term]
id: CHEBI:47349
name: N-(\{(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl\}methyl)isoquinoline-5-sulfonamide
is_a: CHEBI:36683
is_a: CHEBI:38260
is_a: CHEBI:24922

[Term]
id: CHEBI:50468
name: pyrrolidin-2-ylmethylamine
def: "A pyrrolidine that has formula C5H12N2." []
synonym: "2-pyrrolidinemethanamine" RELATED [ChemIDplus:]
synonym: "1-pyrrolidin-2-ylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2" RELATED FORMULA [ChEBI:]
synonym: "NCC1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:44632
name: (S)-pyrrolidin-2-ylmethylamine
def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." []
synonym: "(2S)-PYRROLIDIN-2-YLMETHYLAMINE" RELATED [PDBeChem:]
synonym: "1-[(2S)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2" RELATED FORMULA [PDBeChem:]
synonym: "NC[C@@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50468

[Term]
id: CHEBI:50470
name: (R)-pyrrolidin-2-ylmethylamine
def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." []
synonym: "1-[(2R)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H]1CCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50468

[Term]
id: CHEBI:52140
name: clemizole
def: "A pyrrolidine that has formula C19H20ClN3." []
synonym: "1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole" RELATED [ChemIDplus:]
synonym: "clemizole" RELATED INN [ChemIDplus:]
synonym: "clemizol" RELATED INN [ChemIDplus:]
synonym: "clemizolum" RELATED INN [ChemIDplus:]
synonym: "1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H20ClN3" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
relationship: is_conjugate_base_of CHEBI:52146
is_a: CHEBI:38260

[Term]
id: CHEBI:60634
name: lefradafiban
def: "A biphenyloxy pyrrolidinone diester. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist." []
synonym: "methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]([1,1'-biphenyl]-4-yl)}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lefradafiban" RELATED INN [ChemIDplus:]
synonym: "3-pyrrolidineacetic acid, 5-[[[4'-[imino[(methoxycarbonyl) amino]methyl] [1,1'-biphenyl]-4-yl]oxy]methyl]-2-oxo-,methyl ester, (3S-trans)" RELATED [ChEBI:]
synonym: "C23H25N3O6" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGCFXITVMNNKON-ROUUACIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:51307

[Term]
id: CHEBI:26151
name: piperidines
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:26147
name: piperidine alkaloid
synonym: "piperidine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:22315

[Term]
id: CHEBI:28322
name: (+)-coniine
alt_id: CHEBI:3860
alt_id: CHEBI:23373
def: "A piperidine alkaloid that has formula C8H17N." []
synonym: "Cicutine" RELATED [ChemIDplus:]
synonym: "(2S)-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-Coniine" RELATED [ChemIDplus:]
synonym: "(S)-beta-Propylpiperidine" RELATED [ChemIDplus:]
synonym: "Coniine" RELATED [KEGG COMPOUND:]
synonym: "(+)-Coniine" EXACT [KEGG COMPOUND:]
synonym: "C8H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H]1CCCCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDNUANOUGZGEPO-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147

[Term]
id: CHEBI:32
name: (+)-N-methylconiine
def: "A piperidine that is (+)-coniine bering an N-methyl substituent." []
synonym: "Methylconiine" RELATED [ChemIDplus:]
synonym: "(S)-1-methyl-2-propylpiperidine" RELATED [ChEBI:]
synonym: "(+)-N-Methylconiine" EXACT [KEGG COMPOUND:]
synonym: "(2S)-1-methyl-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H]1CCCCN1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUBHREGSQFAWDJ-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28322
is_a: CHEBI:26151

[Term]
id: CHEBI:8217
name: pinidine
def: "A piperidine alkaloid that has formula C9H17N." []
synonym: "(-)-Pinidine" RELATED [KEGG COMPOUND:]
synonym: "Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-" RELATED [KEGG COMPOUND:]
synonym: "(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pinidine" EXACT [KEGG COMPOUND:]
synonym: "C9H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C\\[C@H]1CCC[C@@H](C)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQRNYIKPJXYLU-ZHBVTVBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26147

[Term]
id: CHEBI:35553
name: perhexiline
def: "A piperidine that has formula C19H35N." []
synonym: "Perhexiline" EXACT [ChemIDplus:]
synonym: "2-(2,2-dicyclohexylethyl)piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perhexilene" RELATED [NIST Chemistry WebBook:]
synonym: "C19H35N" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYXKNKQEMFBLER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:37560
name: benproperine
is_a: CHEBI:26151

[Term]
id: CHEBI:38897
name: N-cyclohexylpiperidine
def: "A piperidine that has formula C11H21N." []
synonym: "1-cyclohexylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Piperidinocyclohexane" RELATED [NIST Chemistry WebBook:]
synonym: "1-cyclohexylpiperidine" RELATED [ChemIDplus:]
synonym: "Cyclohexylpiperidine" RELATED [ChemIDplus:]
synonym: "C11H21N" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCC(CC1)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSSKLTAHHALFRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:38865
name: perfluoro-N-(4-methylcyclohexyl)piperidine
def: "An organofluorine compound that has formula C12F23N." []
synonym: "Methylcyclohexyl piperidine perfluoride" RELATED [ChemIDplus:]
synonym: "MCPPF" RELATED [ChemIDplus:]
synonym: "FMCP" RELATED [ChEBI:]
synonym: "1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoropiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12F23N" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDWGWHKCNGASHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:39017
name: N-ethylpiperidine
def: "A piperidine that has formula C7H15N." []
synonym: "N-Aethylpiperidin" RELATED [ChEBI:]
synonym: "1-ethylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N" RELATED FORMULA [ChemIDplus:]
synonym: "CCN1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTLZVHNRZJPSMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:39016
name: perfluoro-N-ethylpiperidine
def: "An organofluorine compound that has formula C7F15N." []
synonym: "2,2,3,3,4,4,5,5,6,6-decafluoro-1-(pentafluoroethyl)piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7F15N" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16" RELATED InChI [ChEBI:]
synonym: "InChIKey=USAAEUHMVCSUQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:31507
name: 2,2-diphenyl-4-piperidinomethyl-1,3-dioxolane methiodide
is_a: CHEBI:39430
is_a: CHEBI:26151

[Term]
id: CHEBI:48576
name: bipiperidines
is_a: CHEBI:36820
is_a: CHEBI:26151

[Term]
id: CHEBI:47548
name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+)
alt_id: CHEBI:47390
alt_id: CHEBI:47547
is_a: CHEBI:35733
is_a: CHEBI:48576
is_a: CHEBI:38261

[Term]
id: CHEBI:47663
name: [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
is_a: CHEBI:48576
is_a: CHEBI:35733

[Term]
id: CHEBI:47654
name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+)
is_a: CHEBI:37143
is_a: CHEBI:48576
is_a: CHEBI:35733
is_a: CHEBI:48618

[Term]
id: CHEBI:47655
name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+)
is_a: CHEBI:48618
is_a: CHEBI:35733
is_a: CHEBI:48576
is_a: CHEBI:37143

[Term]
id: CHEBI:47050
name: [(2S,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-(\{11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]undecyl\}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
is_a: CHEBI:35733
is_a: CHEBI:48576
is_a: CHEBI:48835

[Term]
id: CHEBI:47644
name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-\{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]butoxy\}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
is_a: CHEBI:35733
is_a: CHEBI:48576
is_a: CHEBI:48835

[Term]
id: CHEBI:49328
name: bipiperidine
is_a: CHEBI:48576

[Term]
id: CHEBI:40117
name: 1,4'-bipiperidine
def: "A bipiperidine that has formula C10H20N2." []
synonym: "1,4'-bipiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-PIPERIDINO-PIPERIDINE" RELATED [PDBeChem:]
synonym: "4-piperidin-1-ylpiperidine" RELATED [ChEBI:]
synonym: "1,4'-bipiperidyl" RELATED [ChemIDplus:]
synonym: "C10H20N2" RELATED FORMULA [ChEBI:]
synonym: "C1CCN(CC1)C1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDVBKXJMLILLLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49328

[Term]
id: CHEBI:49329
name: 1,1'-bipiperidine
def: "A bipiperidine that has formula C10H20N2." []
synonym: "1,1'-bipiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20N2" RELATED FORMULA [ChEBI:]
synonym: "C1CCN(CC1)N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFDISQIDKZUABE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49328

[Term]
id: CHEBI:48585
name: heteroarylpiperidine
synonym: "heteroarylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:48586
name: pyridazinylpiperidine
synonym: "pyridazinylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:37921

[Term]
id: CHEBI:43835
name: (3R,4R)-1-\{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl\}-4-(2,4,5-trifluorophenyl)piperidin-3-amine
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:48585
is_a: CHEBI:48588

[Term]
id: CHEBI:40990
name: (5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil
is_a: CHEBI:48585

[Term]
id: CHEBI:31889
name: nadifloxacin
def: "A pyridoquinoline that has formula C19H21FN2O4." []
synonym: "Nadifloxacin" EXACT [ChemIDplus:]
synonym: "NDFX" RELATED [KEGG DRUG:]
synonym: "OPC-7251" RELATED [ChemIDplus:]
synonym: "9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acuatim" RELATED [KEGG DRUG:]
synonym: "C19H21FN2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38921
is_a: CHEBI:48590
is_a: CHEBI:48585

[Term]
id: CHEBI:37907
name: (R)-nadifloxacin
def: "A nadifloxacin that has formula C19H21FN2O4." []
synonym: "(5R)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31889

[Term]
id: CHEBI:37908
name: (S)-nadifloxacin
def: "A nadifloxacin that has formula C19H21FN2O4." []
synonym: "(5S)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" RELATED [ChEBI:]
synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:31889

[Term]
id: CHEBI:47101
name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:48585
is_a: CHEBI:23765

[Term]
id: CHEBI:31515
name: domperidone
alt_id: CHEBI:464745
def: "1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations." []
synonym: "domperidonum" RELATED INN [ChemIDplus:]
synonym: "domperidona" RELATED INN [ChemIDplus:]
synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "domperidone" RELATED INN [ChemIDplus:]
synonym: "5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone" RELATED [ChemIDplus:]
synonym: "1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one" RELATED [ChEMBL:]
synonym: "5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one" RELATED [ChEMBL:]
synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one" RELATED [ChEMBL:]
synonym: "C22H24ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGXWKSZFVQUSTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:48585

[Term]
id: CHEBI:48588
name: aminopiperidine
synonym: "aminopiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:42903
name: (4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
is_a: CHEBI:38298
is_a: CHEBI:37143
is_a: CHEBI:48588
is_a: CHEBI:48589

[Term]
id: CHEBI:48589
name: piperidone
synonym: "piperidones" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:40995
name: 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol
is_a: CHEBI:38340
is_a: CHEBI:37143
is_a: CHEBI:48589

[Term]
id: CHEBI:43304
name: (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one
is_a: CHEBI:48590
is_a: CHEBI:48589

[Term]
id: CHEBI:46400
name: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside
is_a: CHEBI:27926
is_a: CHEBI:48589
is_a: CHEBI:48590

[Term]
id: CHEBI:46576
name: (3S)-3-hydroxypiperidin-2-one
is_a: CHEBI:48590
is_a: CHEBI:48589

[Term]
id: CHEBI:9513
name: thalidomide
def: "A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group." []
synonym: "N-phthaloylglutamimide" RELATED [ChemIDplus:]
synonym: "1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline" RELATED [ChemIDplus:]
synonym: "N-phthalylglutamic acid imide" RELATED [ChemIDplus:]
synonym: "Softenon" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Sedalis" RELATED BRAND_NAME [DrugBank:]
synonym: "(+-)-thalidomide" RELATED [ChemIDplus:]
synonym: "talidomida" RELATED INN [ChemIDplus:]
synonym: "alpha-phthalimidoglutarimide" RELATED [ChemIDplus:]
synonym: "thalidomidum" RELATED INN [ChemIDplus:]
synonym: "N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus:]
synonym: "3-phthalimidoglutarimide" RELATED [ChemIDplus:]
synonym: "Talimol" RELATED BRAND_NAME [ChemIDplus:]
synonym: "alpha-N-phthalylglutaramide" RELATED [ChemIDplus:]
synonym: "2,6-dioxo-3-phthalimidopiperidine" RELATED [ChemIDplus:]
synonym: "K-17" RELATED BRAND_NAME [ChemIDplus:]
synonym: "alpha-(N-phthalimido)glutarimide" RELATED [ChemIDplus:]
synonym: "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "thalidomide" RELATED INN [ChemIDplus:]
synonym: "N-Phthalyl-glutaminsaeure-imid" RELATED [ChemIDplus:]
synonym: "Thalidomide" EXACT [KEGG COMPOUND:]
synonym: "(+-)-N-(2,6-dioxo-3-piperidyl)phthalimide" RELATED [ChemIDplus:]
synonym: "Distaval" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C13H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:24897
is_a: CHEBI:48589

[Term]
id: CHEBI:61917
name: (R)-thalidomide
def: "A thalidomide that has R-configuration at the chiral centre." []
synonym: "D-thalidomide" RELATED [ChemIDplus:]
synonym: "R-(+)-thalidomide" RELATED [ChemIDplus:]
synonym: "2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-thalidomide" RELATED [ChemIDplus:]
synonym: "(R)-(+)-thalidomide" RELATED [ChEBI:]
synonym: "(+)-thalidomide" RELATED [ChemIDplus:]
synonym: "C13H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEJJHQNACJXSKW-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:9513

[Term]
id: CHEBI:61918
name: (S)-thalidomide
def: "A thalidomide that has S-configuration at the chiral centre." []
synonym: "l-thalidomide" RELATED [ChemIDplus:]
synonym: "(S)-(-)-thalidomide" RELATED [ChEBI:]
synonym: "2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-thalidomide" RELATED [ChemIDplus:]
synonym: "S-(-)-thalidomide" RELATED [ChemIDplus:]
synonym: "L-thalidomide" RELATED [ChemIDplus:]
synonym: "C13H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEJJHQNACJXSKW-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:9513

[Term]
id: CHEBI:48590
name: hydroxypiperidine
synonym: "hydroxypiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:45456
name: 1-\{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl\}piperidin-4-ol
is_a: CHEBI:38670
is_a: CHEBI:48590

[Term]
id: CHEBI:28945
name: nojirimycin
alt_id: CHEBI:7608
alt_id: CHEBI:25574
def: "An amino monosaccharide that has formula C6H13NO5." []
synonym: "(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol" RELATED [IUPAC:]
synonym: "Nojirimycin" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-5-deoxy-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "5-amino-5-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGMYHTUCJVZIRP-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48590
is_a: CHEBI:60926

[Term]
id: CHEBI:42921
name: (2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime
is_a: CHEBI:24983
is_a: CHEBI:48590

[Term]
id: CHEBI:41997
name: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol
is_a: CHEBI:48590

[Term]
id: CHEBI:48617
name: 5-(hydroxymethyl)piperidine-2,3,4-triol
is_a: CHEBI:48590

[Term]
id: CHEBI:44377
name: (2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
is_a: CHEBI:48617

[Term]
id: CHEBI:43963
name: (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
is_a: CHEBI:48617

[Term]
id: CHEBI:41938
name: (2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
is_a: CHEBI:48617

[Term]
id: CHEBI:44369
name: (2S,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
is_a: CHEBI:48617

[Term]
id: CHEBI:40452
name: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside
is_a: CHEBI:48590
is_a: CHEBI:22798

[Term]
id: CHEBI:42570
name: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
is_a: CHEBI:48590

[Term]
id: CHEBI:47344
name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
is_a: CHEBI:38686
is_a: CHEBI:48590
is_a: CHEBI:36683

[Term]
id: CHEBI:43737
name: 3,4,5-trihydroxypiperidin-2-one oxime
is_a: CHEBI:48590
is_a: CHEBI:24983

[Term]
id: CHEBI:43761
name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-methyl-alpha-D-maltoside
is_a: CHEBI:35319
is_a: CHEBI:48590
is_a: CHEBI:24983

[Term]
id: CHEBI:47703
name: 4-(4-chlorophenyl)-1-\{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl\}piperidin-4-ol
is_a: CHEBI:48590
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:39192

[Term]
id: CHEBI:43325
name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
is_a: CHEBI:48590

[Term]
id: CHEBI:40441
name: (2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside
is_a: CHEBI:35313
is_a: CHEBI:48590

[Term]
id: CHEBI:43406
name: (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside
is_a: CHEBI:48590
is_a: CHEBI:22798

[Term]
id: CHEBI:43712
name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl alpha-D-maltoside
is_a: CHEBI:24983
is_a: CHEBI:35319
is_a: CHEBI:48590

[Term]
id: CHEBI:46389
name: (3R,4r,5S)-piperidine-3,4,5-triol
is_a: CHEBI:48590

[Term]
id: CHEBI:46505
name: (3R,4R)-piperidine-3,4-diol
is_a: CHEBI:48590

[Term]
id: CHEBI:5613
name: haloperidol
def: "A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4; and an N-linked p-fluorobutyrophenone moiety." []
synonym: "haloperidol" RELATED INN [KEGG DRUG:]
synonym: "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone" RELATED [NIST Chemistry WebBook:]
synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone" RELATED [NIST Chemistry WebBook:]
synonym: "Haldol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "haloperidolum" RELATED INN [ChemIDplus:]
synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" RELATED [NIST Chemistry WebBook:]
synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" RELATED [IUPHAR:]
synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" RELATED [NIST Chemistry WebBook:]
synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" RELATED [ChemIDplus:]
synonym: "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48590
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:48620
name: sulfanylpiperidine
synonym: "sulfanylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:41186
name: (3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl\}-3-(naphthalen-2-ylmethoxy)piperidine
is_a: CHEBI:25477
is_a: CHEBI:26151

[Term]
id: CHEBI:48629
name: iminopiperidine
synonym: "iminopiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:24783

[Term]
id: CHEBI:39824
name: piperidin-2-imine
is_a: CHEBI:48629

[Term]
id: CHEBI:39746
name: 2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
is_a: CHEBI:48631
is_a: CHEBI:26151

[Term]
id: CHEBI:45278
name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-\{[4-(2-methoxyphenyl)piperidin-1-yl]methyl\}isoquinoline
is_a: CHEBI:24922
is_a: CHEBI:26151

[Term]
id: CHEBI:39633
name: 1-(1-phenylcyclohexyl)piperidine
is_a: CHEBI:26151

[Term]
id: CHEBI:42208
name: (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
is_a: CHEBI:24789
is_a: CHEBI:26151

[Term]
id: CHEBI:39807
name: (2S)-2-ethylpiperidine
is_a: CHEBI:26151

[Term]
id: CHEBI:39923
name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)quinolin-2(1H)-one
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:23765

[Term]
id: CHEBI:40086
name: 4-(4-fluorobenzyl)piperidine
is_a: CHEBI:37143
is_a: CHEBI:26151

[Term]
id: CHEBI:42396
name: 4-ethylpiperidine
is_a: CHEBI:26151

[Term]
id: CHEBI:43679
name: 4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
is_a: CHEBI:48684
is_a: CHEBI:26151

[Term]
id: CHEBI:42045
name: (3R)-3-butylpiperidine
is_a: CHEBI:26151

[Term]
id: CHEBI:47444
name: 6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl\}-9H-purine
is_a: CHEBI:26151
is_a: CHEBI:36683
is_a: CHEBI:26401

[Term]
id: CHEBI:40350
name: 7-\{[2-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-9H-carbazol-9-yl]methyl\}naphthalene-2-carboximidamide
is_a: CHEBI:35359
is_a: CHEBI:26151
is_a: CHEBI:48513
is_a: CHEBI:25477

[Term]
id: CHEBI:40295
name: 3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium
is_a: CHEBI:35359
is_a: CHEBI:25477
is_a: CHEBI:26151
is_a: CHEBI:22715

[Term]
id: CHEBI:48724
name: piperidine N-oxide
synonym: "piperidine N-oxides" RELATED [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:26151

[Term]
id: CHEBI:48737
name: N-oxyethylpiperidine
synonym: "N-oxyethylpiperidines" RELATED [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:45320
name: (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
is_a: CHEBI:24922
is_a: CHEBI:48737

[Term]
id: CHEBI:41501
name: (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
is_a: CHEBI:38672
is_a: CHEBI:37143
is_a: CHEBI:48737

[Term]
id: CHEBI:45355
name: raloxiphene
is_a: CHEBI:38836
is_a: CHEBI:48737

[Term]
id: CHEBI:9240
name: spirolucidine
def: "A decahydroquinoline alkaloid that has formula C30H49N3O2." []
synonym: "(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Spirolucidine" EXACT [KEGG COMPOUND:]
synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOAGKNAZGHOTJU-PALKDTOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35624
is_a: CHEBI:47009
is_a: CHEBI:26151

[Term]
id: CHEBI:49318
name: piperidine antibiotic
is_a: CHEBI:25558
is_a: CHEBI:26151

[Term]
id: CHEBI:50214
name: pizotifen maleate
synonym: "OC(=O)\\C=C/C([O-])=O.C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGYSHFFKUHGBIK-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:50213
name: pizotifen malate
is_a: CHEBI:26151

[Term]
id: CHEBI:50381
name: miglustat
def: "A piperidine that has formula C10H21NO4." []
synonym: "N-(n-Butyl)deoxynojirimycin" RELATED [ChemIDplus:]
synonym: "n-Butyl deoxynojirimycin" RELATED [ChemIDplus:]
synonym: "miglustatum" RELATED INN [ChEBI:]
synonym: "Zavesca" RELATED BRAND_NAME [DrugBank:]
synonym: "N-Butylmoranoline" RELATED [ChemIDplus:]
synonym: "N-butyl-1-deoxynojirimycin" RELATED [ChemIDplus:]
synonym: "(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "BuDNJ" RELATED [ChemIDplus:]
synonym: "Butyldeoxynojirimycin" RELATED [ChemIDplus:]
synonym: "miglustat" RELATED INN [ChEBI:]
synonym: "NB-DNJ" RELATED [ChemIDplus:]
synonym: "SC-48334" RELATED [ChemIDplus:]
synonym: "C10H21NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQRORFVVSGFNRO-UTINFBMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:51024
name: metixene
def: "A thioxanthene that has formula C20H23NS." []
synonym: "metixene" RELATED INN [ChEBI:]
synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methixen" RELATED [DrugBank:]
synonym: "Metisene" RELATED [DrugBank:]
synonym: "metixeno" RELATED INN [ChEBI:]
synonym: "metixene" RELATED INN [ChEBI:]
synonym: "metixenum" RELATED INN [ChEBI:]
synonym: "C20H23NS" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MJFJKKXQDNNUJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50930
is_a: CHEBI:26151

[Term]
id: CHEBI:6532
name: loperamide
def: "A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease." []
synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "loperamide" RELATED INN [ChemIDplus:]
synonym: "loperamidum" RELATED INN [ChemIDplus:]
synonym: "loperamida" RELATED INN [ChemIDplus:]
synonym: "Loperamide" EXACT [KEGG COMPOUND:]
synonym: "C29H33ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:2896
name: astemizole
def: "A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position." []
synonym: "astemizole" RELATED INN [KEGG DRUG:]
synonym: "Astemison" RELATED [ChemIDplus:]
synonym: "1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole" RELATED [ChemIDplus:]
synonym: "astemizolum" RELATED INN [ChemIDplus:]
synonym: "1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole" RELATED [ChemIDplus:]
synonym: "1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "astemizol" RELATED INN [ChemIDplus:]
synonym: "C28H31FN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
is_a: CHEBI:26151

[Term]
id: CHEBI:59117
name: pacatal
def: "A phenothiazine derivative having an N-methylpiperidin-4-ylmethyl substituent at the N-10 position." []
synonym: "10-((1-Methyl-4-piperidyl)methyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "10-[(1-methylpiperidin-4-yl)methyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLAKWHKNGHJWKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:26151

[Term]
id: CHEBI:8058
name: Phencyclidine
is_a: CHEBI:26151

[Term]
id: CHEBI:38304
name: diazolidine
synonym: "diazolidines" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:38261
name: imidazolidines
is_a: CHEBI:38304
is_a: CHEBI:38101

[Term]
id: CHEBI:6886
name: methylparabanic acid
is_a: CHEBI:38261

[Term]
id: CHEBI:38312
name: pyrazolidines
is_a: CHEBI:38304

[Term]
id: CHEBI:9342
name: sulfinpyrazone
def: "A pyrazolidine that has formula C23H20N2O3S." []
synonym: "Anturane (TN)" RELATED [KEGG DRUG:]
synonym: "Sulfoxyphenylpyrazolidine" RELATED [KEGG COMPOUND:]
synonym: "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione" RELATED [ChemIDplus:]
synonym: "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfinpyrazone" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine" RELATED [ChemIDplus:]
synonym: "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione" RELATED [ChemIDplus:]
synonym: "C23H20N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813
is_a: CHEBI:38312

[Term]
id: CHEBI:31749
name: kebuzone
is_a: CHEBI:38312

[Term]
id: CHEBI:38313
name: diazines
def: "Any organic heterocyclic compound containing a benzene ring in which two of the C-H fragments have been replaced by isolobal nitrogens (the diazine parent structure)." []
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:39447
name: pyrimidines
alt_id: CHEBI:26448
alt_id: CHEBI:13681
def: "Any compound having a pyrimidine as part of its structure." []
is_a: CHEBI:38313

[Term]
id: CHEBI:3223
name: buspirone
def: "An azaspiro compound that has formula C21H31N5O2." []
synonym: "buspirone" RELATED INN [WHO MedNet:]
synonym: "buspirone" RELATED INN [ChemIDplus:]
synonym: "buspironum" RELATED INN [WHO MedNet:]
synonym: "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione" RELATED [ChemIDplus:]
synonym: "Buspirone" EXACT [KEGG COMPOUND:]
synonym: "buspirona" RELATED INN [WHO MedNet:]
synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H31N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35624
is_a: CHEBI:39447
is_a: CHEBI:46848
is_a: CHEBI:46845

[Term]
id: CHEBI:44090
name: 4-methyl-5-\{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl\}-1,3-thiazol-2-amine
is_a: CHEBI:38785
is_a: CHEBI:38418
is_a: CHEBI:39447

[Term]
id: CHEBI:26440
name: pyrimidine nucleoside
synonym: "pyrimidine nucleosides" RELATED [ChEBI:]
is_a: CHEBI:33838
is_a: CHEBI:39447

[Term]
id: CHEBI:19255
name: pyrimidine 2'-deoxyribonucleoside
synonym: "pyrimidine 2'-deoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:18274
is_a: CHEBI:26440

[Term]
id: CHEBI:15698
name: 2'-deoxycytidine
alt_id: CHEBI:4407
alt_id: CHEBI:41430
alt_id: CHEBI:19240
alt_id: CHEBI:41806
alt_id: CHEBI:41417
def: "A pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase." []
synonym: "2'-deoxycytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dCYD" RELATED [ChemIDplus:]
synonym: "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:]
synonym: "2'-Deoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidine" RELATED [KEGG COMPOUND:]
synonym: "dC" RELATED [ChEBI:]
synonym: "2'-DEOXYCYTIDINE" EXACT [PDBeChem:]
synonym: "C9H13N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:47876
name: 5-methyl-2'-deoxycytidine
alt_id: CHEBI:43886
alt_id: CHEBI:2090
alt_id: CHEBI:20609
def: "A 2'-deoxycytidine that has formula C10H15N3O4." []
synonym: "5-METHYL-2'-DEOXYCYTIDINE" EXACT [PDBeChem:]
synonym: "5-Methyl-2'-deoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "2'-deoxy-5-methylcytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyldeoxycytidine" RELATED [ChemIDplus:]
synonym: "C10H15N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUCHPKXVUGJYGU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15698

[Term]
id: CHEBI:16450
name: 2'-deoxyuridine
alt_id: CHEBI:42178
alt_id: CHEBI:11398
alt_id: CHEBI:23640
alt_id: CHEBI:11572
alt_id: CHEBI:4434
alt_id: CHEBI:46165
alt_id: CHEBI:19261
alt_id: CHEBI:14123
alt_id: CHEBI:46289
def: "A pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase." []
synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyuridine" EXACT [UniProt:]
synonym: "Deoxyuridine" RELATED [KEGG COMPOUND:]
synonym: "2-Deoxyuridine" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine" EXACT [KEGG COMPOUND:]
synonym: "dU" RELATED [ChEBI:]
synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:17748
name: thymidine
alt_id: CHEBI:45834
alt_id: CHEBI:45917
alt_id: CHEBI:15244
alt_id: CHEBI:45782
alt_id: CHEBI:19273
alt_id: CHEBI:9579
def: "A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase." []
synonym: "thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxythymidine" RELATED [ChemIDplus:]
synonym: "5-methyl-2'-deoxyuridine" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5-methyluridine" RELATED [ChemIDplus:]
synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "dThd" RELATED [CBN:]
synonym: "THYMIDINE" EXACT [PDBeChem:]
synonym: "2'-thymidine" RELATED [ChEBI:]
synonym: "thymine 2'-deoxyriboside" RELATED [ChEBI:]
synonym: "Thymidine" EXACT [KEGG COMPOUND:]
synonym: "Deoxythymidine" RELATED [KEGG COMPOUND:]
synonym: "C10H14N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:26194
name: polyoxins
is_a: CHEBI:26440

[Term]
id: CHEBI:26192
name: polyoxin A
is_a: CHEBI:26194

[Term]
id: CHEBI:27559
name: polyoxin B
alt_id: CHEBI:26193
alt_id: CHEBI:8313
is_a: CHEBI:26194

[Term]
id: CHEBI:53526
name: tritiated thymidine
def: "Thymidine linked to the radioisotope tritium. Used to label DNA in the study of cellular and viral DNA synthesis." []
synonym: "tritiated thymidines" RELATED [ChEBI:]
synonym: "(3H)Thymidine" RELATED [ChemIDplus:]
synonym: "Thymidine-(H-3)" RELATED [ChemIDplus:]
synonym: "(3)HTdR" RELATED [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:53527
name: alpha-tritiated thymidine
def: "A tritiated thymidine having the tritium label on the methyl group of the nucleobase." []
synonym: "thymidine-Methyl-t" RELATED [ChemIDplus:]
synonym: "Thymidine-methyl-T" RELATED [ChemIDplus:]
synonym: "(methyl-(3)H1)thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tritiated methyl thymidine" RELATED [ChemIDplus:]
synonym: "C10H13N2O5T" RELATED FORMULA [ChEBI:]
synonym: "[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQFYYKKMVGJFEH-ZEIUMXODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53526

[Term]
id: CHEBI:43597
name: 1-(2-deoxy-beta-L-ribofuranosyl)cytosine
is_a: CHEBI:19255

[Term]
id: CHEBI:472552
name: 5-bromo-2'-deoxyuridine
alt_id: CHEBI:47713
def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase." []
synonym: "5-Bdu" RELATED [ChemIDplus:]
synonym: "broxuridine" RELATED INN [ChemIDplus:]
synonym: "Bromodeoxyuridine" RELATED [ChemIDplus:]
synonym: "5-Bromodeoxyuridine" RELATED [ChemIDplus:]
synonym: "BrdU" RELATED [ChEBI:]
synonym: "5-bromo-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Bromouracil deoxyriboside" RELATED [ChemIDplus:]
synonym: "broxuridinum" RELATED INN [ChemIDplus:]
synonym: "5-Bromodesoxyuridine" RELATED [ChemIDplus:]
synonym: "5-Bromouracil-2-deoxyriboside" RELATED [ChemIDplus:]
synonym: "Bromouracil deoxyriboside" RELATED [ChemIDplus:]
synonym: "broxuridina" RELATED INN [ChemIDplus:]
synonym: "C9H11BrN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOVKYSAHUYNSMH-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:175901
name: gemcitabine
alt_id: CHEBI:5295
alt_id: CHEBI:42752
def: "A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. Gemcitabine is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." []
synonym: "4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL:]
synonym: "gemcitabine" RELATED INN [KEGG DRUG:]
synonym: "2',2'-Difluorodeoxycytidine" RELATED [ChemIDplus:]
synonym: "2'-Deoxy-2',2'-difluorocytidine" RELATED [ChemIDplus:]
synonym: "gemcitabina" RELATED INN [DrugBank:]
synonym: "gemcitabinum" RELATED INN [DrugBank:]
synonym: "2'-deoxy-2',2'-difluorocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11F2N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:19255

[Term]
id: CHEBI:147675
name: 5-iodo-2'-deoxyuridine
alt_id: CHEBI:43233
def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent." []
synonym: "5-Iodouracil deoxyriboside" RELATED [ChemIDplus:]
synonym: "1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil" RELATED [ChemIDplus:]
synonym: "Joddeoxiuridin" RELATED [ChemIDplus:]
synonym: "IdU" RELATED [ChEBI:]
synonym: "idoxuridine" RELATED INN [ChemIDplus:]
synonym: "1beta-D-2'-Deoxyribofuranosyl-5-iodouracil" RELATED [ChemIDplus:]
synonym: "Iododeoxyridine" RELATED [ChemIDplus:]
synonym: "Idoxuridinum" RELATED INN [ChemIDplus:]
synonym: "2'-Deoxy-5-iodouridine" RELATED [ChemIDplus:]
synonym: "2'-deoxy-5-iodouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Iododeoxyuridine" RELATED [DrugBank:]
synonym: "Iodoxuridine" RELATED [ChemIDplus:]
synonym: "idoxuridina" RELATED INN [ChemIDplus:]
synonym: "1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil" RELATED [ChemIDplus:]
synonym: "Idoxuridin" RELATED [ChemIDplus:]
synonym: "(+)-5-Iodo-2'-deoxyuridine" RELATED [NIST Chemistry WebBook:]
synonym: "C9H11IN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255
is_a: CHEBI:37142

[Term]
id: CHEBI:60761
name: 5-fluoro-2'-deoxyuridine
def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract." []
synonym: "1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil" RELATED [ChemIDplus:]
synonym: "floxuridine" RELATED INN [KEGG DRUG:]
synonym: "Floxuridin" RELATED [ChemIDplus:]
synonym: "Fluoruridine deoxyribose" RELATED [ChemIDplus:]
synonym: "Fluorodeoxyuridine" RELATED [DrugBank:]
synonym: "5-Fluorouracil deoxyriboside" RELATED [NIST Chemistry WebBook:]
synonym: "2'-Deoxy-5-fluorouridine" RELATED [ChemIDplus:]
synonym: "beta-5-Fluoro-2'-deoxyuridine" RELATED [ChemIDplus:]
synonym: "Floxuridine" RELATED [KEGG COMPOUND:]
synonym: "floxiridina" RELATED INN [DrugBank:]
synonym: "1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus:]
synonym: "1beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus:]
synonym: "5-Fluorodeoxyuridine" RELATED [KEGG COMPOUND:]
synonym: "Deoxyfluorouridine" RELATED [DrugBank:]
synonym: "5-Fluoro-2-desoxyuridine" RELATED [ChemIDplus:]
synonym: "5-Fluorouracil 2'-deoxyriboside" RELATED [ChemIDplus:]
synonym: "FdU" RELATED [ChEBI:]
synonym: "5FDU" RELATED [DrugBank:]
synonym: "5-fluoro-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluoruridine Deoxyribose" RELATED [DrugBank:]
synonym: "floxuridinum" RELATED INN [DrugBank:]
synonym: "C9H11FN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255
is_a: CHEBI:37143

[Term]
id: CHEBI:61288
name: 5-hydroxymethyl-2'-deoxyuridine
def: "A pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent." []
synonym: "HMdU" RELATED [ChEBI:]
synonym: "1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(2-hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "2'-deoxy-5-(hydroxymethyl)uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxythymidine" RELATED [ChemIDplus:]
synonym: "alpha-Hydroxy-thymidin" RELATED [ChEBI:]
synonym: "5-HMdU" RELATED [ChEBI:]
synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPAVKOYJGUMINP-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19255

[Term]
id: CHEBI:39446
name: pyrimidine ribonucleosides
alt_id: CHEBI:13784
alt_id: CHEBI:7263
alt_id: CHEBI:26445
is_a: CHEBI:26440
is_a: CHEBI:18254

[Term]
id: CHEBI:17124
name: pyrimidine ribonucleoside
alt_id: CHEBI:8678
alt_id: CHEBI:14983
is_a: CHEBI:39446

[Term]
id: CHEBI:46938
name: zebularine
def: "A pyrimidine ribonucleoside that has formula C9H12N2O5." []
synonym: "pyrimidin-2-one beta-ribofuranoside" RELATED [ChemIDplus:]
synonym: "1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:]
synonym: "Zebularine" EXACT [ChemIDplus:]
synonym: "pyrimidin-2-one ribonucleoside" RELATED [ChemIDplus:]
synonym: "1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrimidin-2-one beta-D-ribofuranoside" RELATED [ChemIDplus:]
synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPQZTTQVRYEKCR-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39446

[Term]
id: CHEBI:41988
name: 3,4-dihydrozebularine
def: "A member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond." []
synonym: "1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one" RELATED [ChEBI:]
synonym: "1-(beta-D-ribofuranosyl)-3,4-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChEBI:]
synonym: "1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one" RELATED [PDBeChem:]
synonym: "C9H14N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVRAAJMSMZQKRW-WCTZXXKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:39446

[Term]
id: CHEBI:48119
name: isocytidines
def: "Any member of the class of pyrimidine ribonucleosides in which the pyrimidine moiety consists of 2-amino-4-hydroxypyrimidine or its derivatives." []
is_a: CHEBI:39446

[Term]
id: CHEBI:23524
name: cytidines
is_a: CHEBI:39446

[Term]
id: CHEBI:19780
name: 2-thiocytidine
def: "A cytidine that has formula C9H13N3O4S." []
synonym: "4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13N3O4S" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHFUOMFWUGWKKO-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23524

[Term]
id: CHEBI:20305
name: 4-acetylcytidine
def: "A cytidine that has formula C11H17N3O6." []
synonym: "C11H17N3O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1(N)NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCZUPRDAAVVBSO-MJXNYTJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23524

[Term]
id: CHEBI:17562
name: cytidine
alt_id: CHEBI:14063
alt_id: CHEBI:4053
alt_id: CHEBI:41649
alt_id: CHEBI:41686
alt_id: CHEBI:23515
alt_id: CHEBI:41704
def: "A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond." []
synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI:]
synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST Chemistry WebBook:]
synonym: "Cyd" RELATED [CBN:]
synonym: "cytosine-1beta-D-Ribofuranoside" RELATED [HMDB:]
synonym: "Zytidin" RELATED [ChEBI:]
synonym: "Cytosine riboside" RELATED [HMDB:]
synonym: "cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-beta-D-Ribofuranosylcytosine" RELATED [HMDB:]
synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:]
synonym: "Cytidin" RELATED [ChEBI:]
synonym: "Cytidine" EXACT [KEGG COMPOUND:]
synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [PDBeChem:]
synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23524

[Term]
id: CHEBI:25294
name: methylcytidine
is_a: CHEBI:23524

[Term]
id: CHEBI:19228
name: 2'-O-methylcytidine
def: "A methylcytidine that has formula C10H15N3O5." []
synonym: "O(2')-Methylcytidine" RELATED [ChemIDplus:]
synonym: "O(2')-methylcytidine" RELATED [ChEBI:]
synonym: "2'-O-methylcytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:]
synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFCQJGFZUQFYRF-ZOQUXTDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25294

[Term]
id: CHEBI:20129
name: 3-methylcytidine
def: "A methylcytidine that has formula C10H15N3O5." []
synonym: "3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine" RELATED [ChEBI:]
synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDPUKVRQKWBSPK-ZOQUXTDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25294

[Term]
id: CHEBI:20607
name: 5-methylcytidine
def: "A methylcytidine that has formula C10H15N3O5." []
synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAYHVCMSTBRABG-JXOAFFINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25294

[Term]
id: CHEBI:38190
name: 5-fluorocytidine
def: "A cytidine that has formula C9H12FN3O5." []
synonym: "5-fluorocytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12FN3O5" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STRZQWQNZQMHQR-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:23524

[Term]
id: CHEBI:27242
name: uridines
is_a: CHEBI:39446

[Term]
id: CHEBI:19928
name: 3-(3-amino-3-carboxypropyl)uridine
is_a: CHEBI:27242

[Term]
id: CHEBI:20530
name: 5-(carboxyhydroxymethyl)uridine
is_a: CHEBI:27242

[Term]
id: CHEBI:20556
name: 5-carboxymethylaminoethyluridine
is_a: CHEBI:27242

[Term]
id: CHEBI:20598
name: 5-methoxycarbonylmethyluridine
is_a: CHEBI:27242

[Term]
id: CHEBI:20601
name: 5-methoxyuridine
is_a: CHEBI:27242

[Term]
id: CHEBI:20605
name: 5-methylaminomethyluridine
is_a: CHEBI:27242

[Term]
id: CHEBI:23774
name: dihydrouridine
is_a: CHEBI:27242

[Term]
id: CHEBI:25347
name: methyluridine
def: "A uridine bearing one or more methyl substituents." []
synonym: "methyluridines" RELATED [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:19226
name: 2'-O-methyl-5-methyluridine
is_a: CHEBI:25347

[Term]
id: CHEBI:19227
name: 2'-O-methyluridine
is_a: CHEBI:25347

[Term]
id: CHEBI:30821
name: ribothymidine
def: "A methyluridine having a single methyl substituent at the 5-position on the uracil ring." []
synonym: "ribosylthymidine" RELATED [ChEBI:]
synonym: "1-(beta-D-ribofuranosyl)thymine" RELATED [ChEBI:]
synonym: "Thymine riboside" RELATED [ChemIDplus:]
synonym: "5-methyluridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWRXFEITVBNRMK-JXOAFFINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25347

[Term]
id: CHEBI:26978
name: thiouridine
synonym: "thiouridines" RELATED [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:20480
name: 4-thiouridine
def: "A thiouridine in which the oxygen replaced by sulfur is that at C-4." []
synonym: "1-(beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-beta-D-ribofuranosyl-4-thiouracil" RELATED [ChEBI:]
synonym: "thiouridine" RELATED [ChemIDplus:]
synonym: "C9H12N2O5S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLOIGESWDJYCTF-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26978
is_a: CHEBI:60783

[Term]
id: CHEBI:20555
name: 5-carboxymethylaminoethyl-2-thiouridine
is_a: CHEBI:26978

[Term]
id: CHEBI:20596
name: 5-methoxyaminomethyl-2-thiouridine
is_a: CHEBI:26978

[Term]
id: CHEBI:20597
name: 5-methoxycarbonylmethyl-2-thiouridine
is_a: CHEBI:26978

[Term]
id: CHEBI:20602
name: 5-methyl-2-thiouridine
def: "A thiouridine that has formula C10H14N2O5S." []
synonym: "2-Thioribothymidine" RELATED [ChemIDplus:]
synonym: "Methyl thiouridine" RELATED [ChEBI:]
synonym: "5-methyl-2-thiouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNNBPMAXGYBMHM-JXOAFFINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26978

[Term]
id: CHEBI:60731
name: 2-thiouridine
def: "A thiouridine in which the oxygen replaced by sulfur is that at C-2." []
synonym: "1-beta-D-ribofuranosyl-2-thiouracil" RELATED [ChEBI:]
synonym: "1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O5S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJTBSTBJLVYKAU-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26978
is_a: CHEBI:60783

[Term]
id: CHEBI:16704
name: uridine
alt_id: CHEBI:46391
alt_id: CHEBI:46386
alt_id: CHEBI:46460
alt_id: CHEBI:9893
alt_id: CHEBI:27227
alt_id: CHEBI:15296
def: "A member of the uridines that has formula C9H12N2O6." []
synonym: "Urd" RELATED [CBN:]
synonym: "Uridin" RELATED [ChemIDplus:]
synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "URIDINE" EXACT [PDBeChem:]
synonym: "Uridine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:623918
name: nikkomycin Z
alt_id: CHEBI:621961
alt_id: CHEBI:109145
def: "A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase." []
synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid" RELATED [ChEBI:]
synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-beta-D-allo-furanuronic acid" RELATED [ChEBI:]
synonym: "Neopolyoxin C" RELATED [ChemIDplus:]
synonym: "Nikkomycin" RELATED [ChemIDplus:]
synonym: "C20H25N5O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWJFFVUVFNBJTN-VHDFTHOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59668

[Term]
id: CHEBI:27240
name: uridin-5-yloxyacetic acid
is_a: CHEBI:27242

[Term]
id: CHEBI:27241
name: methyl uridin-5-yloxyacetate
is_a: CHEBI:27242

[Term]
id: CHEBI:20553
name: 5-bromouridine
def: "A uridine having a bromo substituent at the 5-position." []
synonym: "5-bromouridine" EXACT [ChEBI:]
synonym: "5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "BrU" RELATED [ChEBI:]
synonym: "5-bromouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-beta-ribofuranosyl-5-bromo-uracil" RELATED [ChemIDplus:]
synonym: "C9H11BrN2O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGFIRQJZCNVMCW-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:40154
name: 5-FLUOROURIDINE
alt_id: CHEBI:46390
def: "An uridine that has formula C9H11FN2O6." []
synonym: "5-FLUOROURIDINE" EXACT [PDBeChem:]
synonym: "5-Fluoro-uridine" RELATED [DrugBank:]
synonym: "5-Fluorouracil 1beta-D-ribofuranoside" RELATED [DrugBank:]
synonym: "C9H11FN2O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHIDNBAQOFJWCA-UAKXSSHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:62005
name: 5-carbamoylmethyluridine
def: "A member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group." []
synonym: "5-(2-amino-2-oxoethyl)uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,4-dioxo-1-beta-D-ribofuranosyl-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acetamide" RELATED [ChEBI:]
synonym: "5-Cbmu" RELATED [ChemIDplus:]
synonym: "2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide" RELATED [SUBMITTER:]
synonym: "5-uridinacetamide" RELATED [ChEBI:]
synonym: "C11H15N3O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N3O7/c12-6(16)1-4-2-14(11(20)13-9(4)19)10-8(18)7(17)5(3-15)21-10/h2,5,7-8,10,15,17-18H,1,3H2,(H2,12,16)(H,13,19,20)/t5-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYEWPVTXYBLWRT-VPCXQMTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:28680
name: cytarabine
alt_id: CHEBI:23532
alt_id: CHEBI:40824
alt_id: CHEBI:4074
def: "A pyrimidine nucleoside that has formula C9H13N3O5." []
synonym: "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:]
synonym: "1-beta-D-Arabinofuranosylcytosine" RELATED [ChemIDplus:]
synonym: "Cytosine arabinoside" RELATED [KEGG COMPOUND:]
synonym: "Cytarabine" EXACT [KEGG COMPOUND:]
synonym: "Cytosine-1-beta-D-arabinofuranoside" RELATED [KEGG COMPOUND:]
synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38315
is_a: CHEBI:26440

[Term]
id: CHEBI:22905
name: blasticidin
synonym: "blasticidins" RELATED [ChEBI:]
is_a: CHEBI:26440

[Term]
id: CHEBI:15353
name: blasticidin S
alt_id: CHEBI:13917
alt_id: CHEBI:3137
alt_id: CHEBI:22904
def: "A blasticidin that has formula C17H26N8O5." []
synonym: "(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blasticidin S" EXACT [KEGG COMPOUND:]
synonym: "4-[[3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3.4-tetradeoxy-beta-D-erythro-hex-2-enpyranuronic acid" RELATED [ChEBI:]
synonym: "C17H26N8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXNPLSGKWMLZPZ-LBLJTAPMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57289
is_a: CHEBI:22905

[Term]
id: CHEBI:16251
name: deaminohydroxyblasticidin S
alt_id: CHEBI:23568
alt_id: CHEBI:4341
alt_id: CHEBI:14106
def: "A blasticidin that has formula C17H25N7O6." []
synonym: "Desaminohydroxyblasticidin-S" RELATED [ChemIDplus:]
synonym: "1-{4-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl}pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deaminohydroxyblasticidin S" EXACT [KEGG COMPOUND:]
synonym: "C17H25N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(=O)[nH]c1=O)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=REIIQZAQCCFGIJ-LBLJTAPMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57697
is_a: CHEBI:22905

[Term]
id: CHEBI:2413
name: acetylblasticidin S
def: "A blasticidin that has formula C19H28N8O6." []
synonym: "Acetylblasticidin S" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S,6R)-3-[3-acetamido-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H28N8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11?,12-,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKMQGSAQSNGBOY-GVLGWVKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22905

[Term]
id: CHEBI:44465
name: 1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino\}-5-deoxy-alpha-L-lyxofuranosyl)cytosine
is_a: CHEBI:26440
is_a: CHEBI:25098
is_a: CHEBI:22715

[Term]
id: CHEBI:48441
name: pyrimidine 2',3'-dideoxyribonucleoside
synonym: "pyrimidine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:47945
is_a: CHEBI:26440

[Term]
id: CHEBI:42311
name: 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine
is_a: CHEBI:37143
is_a: CHEBI:48441

[Term]
id: CHEBI:10101
name: zalcitabine
def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase." []
synonym: "Dideoxycytidine" RELATED [DrugBank:]
synonym: "zalcitabine" RELATED INN [KEGG DRUG:]
synonym: "4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:]
synonym: "2',3'-Dideoxycytidine" RELATED [KEGG COMPOUND:]
synonym: "DDCYD" RELATED [DrugBank:]
synonym: "DDC" RELATED [DrugBank:]
synonym: "2',3'-dideoxycytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48441

[Term]
id: CHEBI:10110
name: zidovudine
alt_id: CHEBI:619601
def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase." []
synonym: "Zidovudin" RELATED [ChemIDplus:]
synonym: "3'-azido-3'-deoxythymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azidothymidine" RELATED [ChemIDplus:]
synonym: "AZT" RELATED [KEGG COMPOUND:]
synonym: "zidovudine" RELATED INN [KEGG DRUG:]
synonym: "Zidovudinum" RELATED [ChemIDplus:]
synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48441
is_a: CHEBI:22680

[Term]
id: CHEBI:43697
name: 4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine
def: "A pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose." []
synonym: "1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine" RELATED [ChEBI:]
synonym: "4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N3O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NELYIRACPIJATH-SZVQBCOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60783
is_a: CHEBI:26440
is_a: CHEBI:38337

[Term]
id: CHEBI:48443
name: pyrimidinium salt
synonym: "pyrimidinium salts" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:46235
name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
is_a: CHEBI:48443
is_a: CHEBI:38338

[Term]
id: CHEBI:48469
name: pyrimidinimine
synonym: "pyrimidinimines" RELATED [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:24783

[Term]
id: CHEBI:43367
name: (4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine
is_a: CHEBI:48469

[Term]
id: CHEBI:43461
name: (4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine
is_a: CHEBI:48469
is_a: CHEBI:37143

[Term]
id: CHEBI:48503
name: nitrosopyrimidine
synonym: "nitrosopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:35800
is_a: CHEBI:39447

[Term]
id: CHEBI:44442
name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
is_a: CHEBI:48503
is_a: CHEBI:38338

[Term]
id: CHEBI:48507
name: nitropyrimidine
synonym: "nitropyrimidines" RELATED [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:35716

[Term]
id: CHEBI:46302
name: 5-amino-6-nitropyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:22532
is_a: CHEBI:48507

[Term]
id: CHEBI:48535
name: aryloxypyrimidine
synonym: "aryloxypyrimidines" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:48536
name: amidopyrimidine
synonym: "amidopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:41545
name: N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide
is_a: CHEBI:38418
is_a: CHEBI:48536
is_a: CHEBI:35359

[Term]
id: CHEBI:48546
name: pyrimidinethione
synonym: "pyrimidinethiones" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:43993
name: [(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone
is_a: CHEBI:47956
is_a: CHEBI:48546

[Term]
id: CHEBI:8502
name: 6-propyl-2-thiouracil
def: "A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group." []
synonym: "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "propylthiouracilum" RELATED INN [ChemIDplus:]
synonym: "4-Propyl-2-thiouracil" RELATED [ChemIDplus:]
synonym: "6-Thio-4-propyluracil" RELATED [NIST Chemistry WebBook:]
synonym: "2-Mercapto-6-propylpyrimid-4-one" RELATED [NIST Chemistry WebBook:]
synonym: "4-propyl-2-thiouracil" RELATED [ChemIDplus:]
synonym: "6-propyl-2-thiouracil" EXACT [ChemIDplus:]
synonym: "2-Mercapto-6-propyl-4-pyrimidone" RELATED [ChemIDplus:]
synonym: "6-Propylthiouracil" RELATED [ChemIDplus:]
synonym: "6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione" RELATED [ChemIDplus:]
synonym: "propylthiouracil" RELATED INN [ChemIDplus:]
synonym: "2-Thio-6-propyl-1,3-pyrimidin-4-one" RELATED [ChemIDplus:]
synonym: "propylthiouracile" RELATED INN [ChemIDplus:]
synonym: "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" RELATED [IUPAC:]
synonym: "2-Thio-4-oxo-6-propyl-1,3-pyrimidine" RELATED [ChemIDplus:]
synonym: "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:]
synonym: "propiltiouracilo" RELATED INN [ChemIDplus:]
synonym: "Propylthiouracil" RELATED [KEGG COMPOUND:]
synonym: "C7H10N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1cc(=O)[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48546

[Term]
id: CHEBI:50698
name: pyrimidine N-oxide
synonym: "pyrimidine N-oxide" EXACT [ChEBI:]
synonym: "pyrimidine N-oxides" RELATED [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:39447

[Term]
id: CHEBI:6942
name: minoxidil
synonym: "Regaine" RELATED BRAND_NAME [DrugBank:]
synonym: "Tricoxidil" RELATED BRAND_NAME [DrugBank:]
synonym: "Apo-Gain" RELATED BRAND_NAME [DrugBank:]
synonym: "Minoximen" RELATED BRAND_NAME [DrugBank:]
synonym: "6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rogaine" RELATED BRAND_NAME [DrugBank:]
synonym: "Normoxidil" RELATED BRAND_NAME [DrugBank:]
synonym: "Alostil" RELATED BRAND_NAME [DrugBank:]
synonym: "Lonolox" RELATED BRAND_NAME [DrugBank:]
synonym: "Nc1cc(nc(N)[n+]1[O-])N1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFMITUMMTDLWHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50698

[Term]
id: CHEBI:20552
name: 5-bromouracil
def: "A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position." []
synonym: "1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "5-bromopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromouracil" RELATED [ChemIDplus:]
synonym: "5-bromo-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "C4H3BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "Brc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQLQRFGHAALLLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:61400
name: WZ4002
def: "A pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position." []
synonym: "N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H27ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITTRLTNMFYIYPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:26144
is_a: CHEBI:36683

[Term]
id: CHEBI:27551
name: 5-methylcytosine
alt_id: CHEBI:2094
alt_id: CHEBI:20608
def: "A pyrimidone that is a derivative of cytosine, having a methyl group at the 5-position." []
synonym: "4-amino-5-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-5-methyl-2-pyrimidinol" RELATED [NIST Chemistry WebBook:]
synonym: "4-amino-5-methyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:]
synonym: "5-Methylcytosine" EXACT [KEGG COMPOUND:]
synonym: "C5H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c(=O)nc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:26432
name: pyrimidine nucleobase
synonym: "pyrimidine bases" RELATED [ChEBI:]
synonym: "pyrimidine nucleobase" EXACT [ChEBI:]
synonym: "pyrimidine nucleobases" RELATED [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:18282

[Term]
id: CHEBI:16040
name: cytosine
alt_id: CHEBI:4072
alt_id: CHEBI:14066
alt_id: CHEBI:23531
def: "An aminopyrimidine having the amino group at position 4 as well as bearing an oxo group at position 2." []
synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "Cytosin" RELATED [ChEBI:]
synonym: "Cyt" RELATED [CBN:]
synonym: "Zytosin" RELATED [ChEBI:]
synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:]
synonym: "Cytosine" EXACT [KEGG COMPOUND:]
synonym: "C" RELATED [ChEBI:]
synonym: "C4H5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26432
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:5100
name: flucytosine
def: "An organofluorine compound that has formula C4H4FN3O." []
synonym: "5-FC" RELATED [KEGG DRUG:]
synonym: "Ancobon (TN)" RELATED [KEGG DRUG:]
synonym: "5-Fluorocytosine" RELATED [ChemIDplus:]
synonym: "4-amino-5-fluoropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flucytosine" EXACT [KEGG DRUG:]
synonym: "5-Fluorocystosine" RELATED [ChemIDplus:]
synonym: "C4H4FN3O" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1nc(=O)[nH]cc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRECTZIEBJDKEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:21839
name: N(4)-methylcytosine
def: "A pyrimidone that is cytosine bearing an N(4)-methyl substituent." []
synonym: "4-(methylamino)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylamino-1H-pyrimidin-2-one" RELATED [ChEBI:]
synonym: "N(4)-Methylcytosine" EXACT [ChEBI:]
synonym: "C5H7N3O" RELATED FORMULA [ChEBI:]
synonym: "CNc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJKKQFAEFWCNAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337

[Term]
id: CHEBI:29127
name: cytosine glycol
def: "A hydroxypyrimidine that has formula C4H7N3O3." []
synonym: "4-amino-5,6-dihydroxy-5,6-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytosine glycol" EXACT [ChemIDplus:]
synonym: "C4H7N3O3" RELATED FORMULA [ChemIDplus:]
synonym: "NC1=NC(=O)NC(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJFJEAILAVCIQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:39624
name: 1-methylcytosine
def: "A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group." []
synonym: "1-METHYLCYTOSINE" EXACT [PDBeChem:]
synonym: "4-amino-1-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N3O" RELATED FORMULA [ChEBI:]
synonym: "Cn1ccc(N)nc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWPZZUQOWRWFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:17821
name: thymine
alt_id: CHEBI:46017
alt_id: CHEBI:27004
alt_id: CHEBI:15247
alt_id: CHEBI:9580
def: "A pyrimidine nucleobase that has formula C5H6N2O2." []
synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC:]
synonym: "5-methyluracil" RELATED [NIST Chemistry WebBook:]
synonym: "Thy" RELATED [CBN:]
synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "thymine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thymin" RELATED [ChemIDplus:]
synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "THYMINE" EXACT [PDBeChem:]
synonym: "T" RELATED [ChEBI:]
synonym: "Thymine" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26432
is_a: CHEBI:38337

[Term]
id: CHEBI:27468
name: 5,6-dihydrothymine
alt_id: CHEBI:1998
alt_id: CHEBI:20510
def: "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine." []
synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methyl-5,6-dihydrouracil" RELATED [ChemIDplus:]
synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrothymine" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dihydro-5-methyluracil" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dihydrothymine" EXACT [KEGG COMPOUND:]
synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CNC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:29128
name: thymine glycol
def: "A hydroxypyrimidine that has formula C5H8N2O4." []
synonym: "thymine glycol" EXACT [ChemIDplus:]
synonym: "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(O)C(O)NC(=O)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUKSGXOLJNWRLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:41485
name: 6-(1,3-dihydroxyisobutyl)thymine
def: "A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group." []
synonym: "6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine" RELATED [ChEBI:]
synonym: "DHBT" RELATED [ChEBI:]
synonym: "6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE" RELATED [PDBeChem:]
synonym: "C9H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLCPDSJUXHDRGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:30757
name: thymin-1-yl group
synonym: "5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:17568
name: uracil
alt_id: CHEBI:15288
alt_id: CHEBI:46375
alt_id: CHEBI:9882
alt_id: CHEBI:27210
def: "A common and naturally occurring pyrimidine derivative in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription." []
synonym: "Ura" RELATED [CBN:]
synonym: "Urazil" RELATED [ChEBI:]
synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "URACIL" EXACT [PDBeChem:]
synonym: "Uracil" EXACT [KEGG COMPOUND:]
synonym: "U" RELATED [ChEBI:]
synonym: "2,4-dioxopyrimidine" RELATED [ChEBI:]
synonym: "C4H4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1cc[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26432
is_a: CHEBI:38337

[Term]
id: CHEBI:46345
name: 5-fluorouracil
alt_id: CHEBI:46343
alt_id: CHEBI:2054
def: "An organofluorine compound that has formula C4H3FN2O2." []
synonym: "5-fluorouracil" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Fluoropyrimidine-2,4-dione" RELATED [ChemIDplus:]
synonym: "5-FU" RELATED [KEGG COMPOUND:]
synonym: "Fluorouracil" RELATED [KEGG COMPOUND:]
synonym: "5-fluoropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Fluorouracil" EXACT [KEGG COMPOUND:]
synonym: "C4H3FN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:22532
name: aminouracil
synonym: "aminouracils" RELATED [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:9884
name: 5-[bis(2-chloroethyl)amino]uracil
def: "An aminouracil that has formula C8H11Cl2N3O2." []
synonym: "Uracil mustard" RELATED [KEGG COMPOUND:]
synonym: "5-[bis(2-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:]
synonym: "5-(di-2-chloroethyl)aminouracil" RELATED [ChemIDplus:]
synonym: "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminouracil mustard" RELATED [ChemIDplus:]
synonym: "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "5-[di(beta-chloroethyl)amino]uracil" RELATED [NIST Chemistry WebBook:]
synonym: "aminouracil mustard" RELATED [ChemIDplus:]
synonym: "5-N,N-bis(2-chloroethyl)aminouracil" RELATED [ChemIDplus:]
synonym: "uracil nitrogen mustard" RELATED [ChemIDplus:]
synonym: "C8H11Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598
is_a: CHEBI:22532

[Term]
id: CHEBI:46348
name: 5-aminopyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:22532

[Term]
id: CHEBI:15901
name: 5,6-dihydrouracil
alt_id: CHEBI:20511
alt_id: CHEBI:42107
alt_id: CHEBI:921
alt_id: CHEBI:1999
alt_id: CHEBI:12078
alt_id: CHEBI:19360
def: "A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of uracil." []
synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:]
synonym: "2,4-Dioxotetrahydropyrimidine" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dihydrouracil" EXACT [KEGG COMPOUND:]
synonym: "Hydrouracil" RELATED [KEGG COMPOUND:]
synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" RELATED [KEGG COMPOUND:]
synonym: "Dihydrouracile" RELATED [KEGG COMPOUND:]
synonym: "Dihydrouracil" RELATED [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCNC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:29115
name: 5-hydroxyuracil
def: "A hydroxypyrimidine that has formula C4H4N2O3." []
synonym: "5-hydroxypyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydropyrimidine-2,4,5(3H)-trione" RELATED [ChemIDplus:]
synonym: "Isobarbituric acid" RELATED [ChemIDplus:]
synonym: "C4H4N2O3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFJNVANOCZHTMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:43636
name: 5-iodouracil
def: "An organoiodine compound consisting of uracil having an iodo substituent at the 5-position." []
synonym: "5-iodopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3IN2O2" RELATED FORMULA [ChEBI:]
synonym: "Ic1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSNXJLQDQOIRIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142

[Term]
id: CHEBI:40929
name: 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:38340

[Term]
id: CHEBI:42702
name: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil
def: "A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively." []
synonym: "6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil" RELATED [ChEBI:]
synonym: "I-EBU-dm" RELATED [ChEBI:]
synonym: "6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL" RELATED [PDBeChem:]
synonym: "C19H26N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVGVZWUORYLPAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:45910
name: 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil
def: "A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively." []
synonym: "6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL" RELATED [PDBeChem:]
synonym: "5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChEBI:]
synonym: "6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil" RELATED [ChEBI:]
synonym: "TNK651" RELATED [ChemIDplus:]
synonym: "TNK-651" RELATED [ChemIDplus:]
synonym: "C22H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSAAUHMSLCPIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:44143
name: emivirine
def: "A pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV." []
synonym: "MKC-442" RELATED [ChemIDplus:]
synonym: "emivirine" RELATED INN [ChemIDplus:]
synonym: "6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil" RELATED [ChEBI:]
synonym: "6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL" RELATED [PDBeChem:]
synonym: "1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:]
synonym: "6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coactinon" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLILORUFDVLTSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337

[Term]
id: CHEBI:40152
name: 1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil
def: "A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively." []
synonym: "5-isopropyl-1-ethoxymethyl-6-(phenylthio)uracil" RELATED [ChemIDplus:]
synonym: "1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione" RELATED [PDBeChem:]
synonym: "1-(ethoxymethyl)-6-(phenylsulfanyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-isopropyl-1-(ethoxymethyl)-6-(phenylthio)uracil" RELATED [ChEBI:]
synonym: "C16H20N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFVSRXRSAJNPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683
is_a: CHEBI:38337

[Term]
id: CHEBI:60762
name: 5-chlorouracil
def: "An organochlorine compound consisting of uracil having an chloro substituent at the 5-position." []
synonym: "5-chloropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Clc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFTBZKVVGZNMJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:60763
name: 5-nitrouracil
def: "A C-nitro compound consisting of uracil having a nitro group at the 5-position." []
synonym: "5-nitropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N3O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUARVSWVPPVUGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:62748
name: 6-cyclohexylsulfanyl-1-ethoxymethyl-5-isopropyluracil
def: "A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively." []
synonym: "6-cyclohexylthio-1-ethoxymethyl-5-isopropyluracil" RELATED [ChEBI:]
synonym: "6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(cyclohexylthio)-1-(ethoxymethyl)-5-isopropyluracil" RELATED [ChEBI:]
synonym: "C16H26N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKXLRLDPSLZEDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:22327

[Term]
id: CHEBI:55502
name: 2-amino-4-hydroxypyrimidine
alt_id: CHEBI:48118
def: "A pyrimidine bearing amino and hydroxy substituents at positions 2 and 4, respectively." []
synonym: "Isocytosine" RELATED [ChemIDplus:]
synonym: "2-Amino-4-oxypyrimidine" RELATED [ChemIDplus:]
synonym: "2-Amino-4-pyrimdinol" RELATED [ChemIDplus:]
synonym: "2-Amino-4-pyrimidone" RELATED [ChemIDplus:]
synonym: "2-aminopyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nccc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQCZBXHVTFVIFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:26432

[Term]
id: CHEBI:38337
name: pyrimidone
synonym: "pyrimidones" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:38546
name: 2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol
def: "A pyrimidone that has formula C8H13N3O." []
synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:]
synonym: "C8H13N3O" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1nc(C)c(C)c(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUEHLDAHWSCFAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38337

[Term]
id: CHEBI:38844
name: 2-diethylamino-6-methylpyrimidin-4(1H)-one
def: "A pyrimidone that has formula C9H15N3O." []
synonym: "2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:]
synonym: "2-(diethylamino)-6-methylpyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H15N3O" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1nc(=O)cc(C)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQCPECCCWDWTJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:8412
name: primidone
is_a: CHEBI:38337

[Term]
id: CHEBI:40082
name: 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2H,3H)-trione
is_a: CHEBI:46848
is_a: CHEBI:38337

[Term]
id: CHEBI:42694
name: (4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
is_a: CHEBI:37143
is_a: CHEBI:38337
is_a: CHEBI:38340

[Term]
id: CHEBI:43439
name: (5S)-5,6-dihydro-5-iodopyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:37142
is_a: CHEBI:38337

[Term]
id: CHEBI:42523
name: (5S,6R)-5-fluoro-5,6-dihydro-6-hydroxypyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:38337
is_a: CHEBI:37143
is_a: CHEBI:38340

[Term]
id: CHEBI:39594
name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:38337

[Term]
id: CHEBI:43254
name: (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
is_a: CHEBI:38337

[Term]
id: CHEBI:46252
name: 5,6-diaminopyrimidine-2,4(1H,3H)-dione
is_a: CHEBI:38338
is_a: CHEBI:38337

[Term]
id: CHEBI:41732
name: 6-aminopyrimidin-2(1H)-one
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:499903
name: 2-amino-6-methylpyrimidin-4(3H)-one
is_a: CHEBI:38337

[Term]
id: CHEBI:3696
name: cidofovir anhydrous
alt_id: CHEBI:666483
alt_id: CHEBI:148701
def: "Cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." []
synonym: "Cidofovir" RELATED [KEGG COMPOUND:]
synonym: "Cidofovir anhydrous" EXACT [KEGG COMPOUND:]
synonym: "(S)-HPMPC" RELATED [ChemIDplus:]
synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDV" RELATED [DrugBank:]
synonym: "(S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine" RELATED [ChemIDplus:]
synonym: "cidofovir" RELATED [ChEMBL:]
synonym: "[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid" RELATED [ChEMBL:]
synonym: "(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:]
synonym: "(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid" RELATED [ChEMBL:]
synonym: "1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:]
synonym: "(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine" RELATED [ChEMBL:]
synonym: "1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:]
synonym: "Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWFCHDSQECPREK-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:26069
relationship: is_conjugate_acid_of CHEBI:530615

[Term]
id: CHEBI:31536
name: emtricitabine
alt_id: CHEBI:174911
def: "An organofluorine compound  that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration)." []
synonym: "Emtricitabine" EXACT [KEGG COMPOUND:]
synonym: "(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one" RELATED [ChEBI:]
synonym: "(2R-cis)-4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone" RELATED [ChemIDplus:]
synonym: "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine" RELATED [ChemIDplus:]
synonym: "(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine" RELATED [ChEBI:]
synonym: "(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine" RELATED [ChEBI:]
synonym: "(-)-2'-deoxy-5-fluoro-3'-thiacytidine" RELATED [ChemIDplus:]
synonym: "(-)-FTC" RELATED [ChemIDplus:]
synonym: "4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL:]
synonym: "EMTRICITABINE" EXACT [ChEMBL:]
synonym: "4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one" RELATED [ChEMBL:]
synonym: "C8H10FN3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:37143
is_a: CHEBI:59793

[Term]
id: CHEBI:38338
name: aminopyrimidine
synonym: "aminopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:27443
name: 4-amino-1,2-dihydropyrimidine
alt_id: CHEBI:23620
alt_id: CHEBI:4408
is_a: CHEBI:38338

[Term]
id: CHEBI:28308
name: 2-dimethylamino-5,6-dimethylpyrimidin-4-ol
alt_id: CHEBI:19572
alt_id: CHEBI:1092
is_a: CHEBI:38340
is_a: CHEBI:38338

[Term]
id: CHEBI:16892
name: 4-amino-5-hydroxymethyl-2-methylpyrimidine
alt_id: CHEBI:11957
alt_id: CHEBI:1781
alt_id: CHEBI:20312
def: "An aminopyrimidine that has formula C6H9N3O." []
synonym: "(4-amino-2-methylpyrimidin-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-5-hydroxymethyl-2-methylpyrimidine" EXACT [KEGG COMPOUND:]
synonym: "Toxopyrimidine" RELATED [KEGG COMPOUND:]
synonym: "4-Amino-2-methyl-5-pyrimidinemethanol" RELATED [KEGG COMPOUND:]
synonym: "4-amino-2-methyl-5-pyrimidinemethanol" RELATED [ChEBI:]
synonym: "4-amino-2-methyl-5-hydroxymethylpyrimidine" RELATED [ChEBI:]
synonym: "C6H9N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:26948
name: thiamine
synonym: "thiamines" RELATED [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:18385
name: thiamine(1+)
alt_id: CHEBI:9530
alt_id: CHEBI:15227
alt_id: CHEBI:26941
alt_id: CHEBI:46393
def: "A thiamine that has formula C12H17N4OS." []
synonym: "thiamine(1+) ion" RELATED [ChEBI:]
synonym: "thiaminium" RELATED [ChEBI:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin B1" RELATED [KEGG COMPOUND:]
synonym: "Aneurin" RELATED [KEGG COMPOUND:]
synonym: "Antiberiberi factor" RELATED [KEGG COMPOUND:]
synonym: "Thiamin" RELATED [KEGG COMPOUND:]
synonym: "Thiamine" RELATED [KEGG COMPOUND:]
synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem:]
synonym: "C12H17N4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49107
is_a: CHEBI:26948

[Term]
id: CHEBI:33283
name: thiamine(1+) chloride
def: "A thiamine that has formula C12H17ClN4OS." []
synonym: "thiamine monochloride" RELATED [ChemIDplus:]
synonym: "vitamin B1" RELATED [ChemIDplus:]
synonym: "Thiamin" RELATED [ChemIDplus:]
synonym: "thiaminum" RELATED INN [ChemIDplus:]
synonym: "tiamina" RELATED INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride" RELATED [ChemIDplus:]
synonym: "thiamine" RELATED INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17ClN4OS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYVIATVLJGTBFV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26948

[Term]
id: CHEBI:18306
name: thiamine(1+) carboxylic acid
alt_id: CHEBI:25749
alt_id: CHEBI:9531
alt_id: CHEBI:15228
alt_id: CHEBI:26942
def: "A thiamine that has formula C12H15N4O2S." []
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid" RELATED [ChEBI:]
synonym: "Thiamin acetic acid" RELATED [KEGG COMPOUND:]
synonym: "Thiamine acetic acid" RELATED [KEGG COMPOUND:]
synonym: "thiamine acetic acid" RELATED [UniProt:]
synonym: "C12H15N4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNGQHEBFAUOYHC-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58438
is_a: CHEBI:26948

[Term]
id: CHEBI:49105
name: thiamine(2+) dichloride
def: "A thiamine that has formula C12H17N4OS.HCl.Cl." []
synonym: "thiamine hydrochloride" RELATED [ChemIDplus:]
synonym: "thiamine chloride hydrochloride" RELATED [ChemIDplus:]
synonym: "thiamine HCl" RELATED [ChemIDplus:]
synonym: "thiaminium chloride hydrochloride" RELATED [ChemIDplus:]
synonym: "thiamine dichloride" RELATED [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N4OS.HCl.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "C12H18Cl2N4OS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26948

[Term]
id: CHEBI:49107
name: thiamine(2+)
def: "A thiamine that has formula C12H18N4OS." []
synonym: "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N4OS" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26948
relationship: is_conjugate_acid_of CHEBI:18385

[Term]
id: CHEBI:38287
name: 5,6-dimethylpyrimidine-2,4-diamine
def: "An aminopyrimidine that has formula C6H10N4." []
synonym: "5,6-dimethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(N)nc(N)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKPZOMSDVTWDSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:38619
name: pyrimidin-5-amine
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "5-pyrimidinamine" RELATED [ChEBI:]
synonym: "pyrimidin-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cncnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVLAYJRLBLHIPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:38618
name: pyrimidin-2-amine
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "pyrimidin-2-ylamine" RELATED [ChemIDplus:]
synonym: "2-aminopyrimidine" RELATED [ChemIDplus:]
synonym: "2-pyrimidinamine" RELATED [ChemIDplus:]
synonym: "pyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJXQPZWIHJMPQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:38616
name: pyrimidin-4-amine
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-aminopyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "4-aminopyrimidine" RELATED [ChemIDplus:]
synonym: "pyrimidin-4-ylamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-pyrimidineamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-pyrimidinamine" RELATED [ChemIDplus:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccncn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYRRZWATULMEPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:38604
name: pyrimidifen
def: "A pyrimidinamine acaricide that has formula C20H28ClN3O2." []
synonym: "pyrimidifen" EXACT [ChemIDplus:]
synonym: "5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine" RELATED [ChemIDplus:]
synonym: "C20H28ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITKAIUGKVKDENI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38611
is_a: CHEBI:38612
is_a: CHEBI:38338

[Term]
id: CHEBI:38613
name: pyrimidinamine pesticide
is_a: CHEBI:38338
is_a: CHEBI:39365

[Term]
id: CHEBI:38611
name: pyrimidinamine insecticide
is_a: CHEBI:38613

[Term]
id: CHEBI:38614
name: flufenerim
def: "A pyrimidinamine insecticide that has formula C15H14ClF4N3O." []
synonym: "5-chloro-6-(1-fluoroethyl)-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "flufenerim" EXACT [ChemIDplus:]
synonym: "C15H14ClF4N3O" RELATED FORMULA [ChEBI:]
synonym: "CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJEREQYJIQASAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38611
is_a: CHEBI:38804
is_a: CHEBI:25705
is_a: CHEBI:38338

[Term]
id: CHEBI:38612
name: pyrimidinamine acaricide
is_a: CHEBI:38613
is_a: CHEBI:39366

[Term]
id: CHEBI:39072
name: CZC8004
def: "An aminopyrimidine that has formula C18H17FN4." []
synonym: "N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H17FN4" RELATED FORMULA [ChEBI:]
synonym: "NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKOHFWNBTUJMMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:37143

[Term]
id: CHEBI:45924
name: trimethoprim
alt_id: CHEBI:45921
alt_id: CHEBI:9731
def: "An antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge." []
synonym: "TRIMETHOPRIM" EXACT [PDBeChem:]
synonym: "Trimpex" RELATED [ChemIDplus:]
synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" RELATED [NIST Chemistry WebBook:]
synonym: "Trimethoprim" EXACT [KEGG COMPOUND:]
synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Proloprim" RELATED [ChemIDplus:]
synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:58969
name: 6-hydroxytrimethoprim
def: "A derivative of trimethoprim carrying a 6-hydroxy substituent." []
synonym: "6-hydroxy trimethoprim" RELATED [ChEBI:]
synonym: "2,6-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy TMP" RELATED [ChEBI:]
synonym: "C14H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYJKTYLNKCUCLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:38340

[Term]
id: CHEBI:351351
name: 6-chlorotrimethoprim
def: "A derivative of trimethoprim carrying a 6-chloro substituent." []
synonym: "6-chloro-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-chloro-TMP" RELATED [ChEBI:]
synonym: "6-chloro trimethoprim" RELATED [ChEBI:]
synonym: "C14H17ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGDSWAFBFCKSIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:39946
name: (2R)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:37143

[Term]
id: CHEBI:47405
name: (2R)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:42434
name: (2R)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:37143

[Term]
id: CHEBI:47282
name: (2R)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:37141

[Term]
id: CHEBI:39970
name: (2S)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol
is_a: CHEBI:37143
is_a: CHEBI:38338

[Term]
id: CHEBI:47406
name: (2S)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:42543
name: (2S)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol
is_a: CHEBI:37143
is_a: CHEBI:38338

[Term]
id: CHEBI:47281
name: (2S)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol
is_a: CHEBI:38338
is_a: CHEBI:37141

[Term]
id: CHEBI:46232
name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:46969

[Term]
id: CHEBI:40044
name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:46969

[Term]
id: CHEBI:42997
name: (2S)-1-(dimethylamino)-3-(4-\{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino\}phenoxy)propan-2-ol
is_a: CHEBI:46908
is_a: CHEBI:38338

[Term]
id: CHEBI:41898
name: 2,5-diaminopyrimidine-4,6-diol
is_a: CHEBI:38338
is_a: CHEBI:38340

[Term]
id: CHEBI:46546
name: 2,5-dimethylpyrimidin-4-amine
alt_id: CHEBI:45130
alt_id: CHEBI:46544
is_a: CHEBI:38338

[Term]
id: CHEBI:47187
name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol
is_a: CHEBI:38340
is_a: CHEBI:38338
is_a: CHEBI:37141

[Term]
id: CHEBI:41525
name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
is_a: CHEBI:38418
is_a: CHEBI:37143
is_a: CHEBI:38338

[Term]
id: CHEBI:47321
name: 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38338

[Term]
id: CHEBI:43206
name: (4-amino-2-methylpyrimidin-5-yl)methanol
is_a: CHEBI:38338

[Term]
id: CHEBI:47196
name: 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine
is_a: CHEBI:36683
is_a: CHEBI:38785
is_a: CHEBI:38338

[Term]
id: CHEBI:47290
name: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:47343
name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:44549
name: 4-amino-5-aminomethyl-2-methylpyrimidine
def: "An aminopyrimidine ccompound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively." []
synonym: "4-Amino-2-methylpyrimidine-5-methylamine" RELATED [ChemIDplus:]
synonym: "2-Methyl-4-amino-5-aminomethylpyrimidine" RELATED [ChemIDplus:]
synonym: "5-(aminomethyl)-2-methylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(CN)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZOHTVFCSKFMLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:47129
name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
is_a: CHEBI:36683
is_a: CHEBI:38338

[Term]
id: CHEBI:40309
name: 5-\{4-[(3,5-difluorobenzyl)amino]phenyl\}-6-ethylpyrimidine-2,4-diamine
is_a: CHEBI:37143
is_a: CHEBI:38338

[Term]
id: CHEBI:46451
name: 5-\{[ethyl(methyl)amino]methyl\}-2-methylpyrimidin-4-amine
is_a: CHEBI:38338

[Term]
id: CHEBI:40199
name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
is_a: CHEBI:46969
is_a: CHEBI:38338

[Term]
id: CHEBI:47624
name: 6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl\}pyrimidin-4-amine
is_a: CHEBI:38197
is_a: CHEBI:36683
is_a: CHEBI:38338

[Term]
id: CHEBI:43748
name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
is_a: CHEBI:26513
is_a: CHEBI:38338

[Term]
id: CHEBI:40194
name: 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N(4)-(2-phenylethyl)pyrimidine-2,4-diamine
is_a: CHEBI:26513
is_a: CHEBI:38338

[Term]
id: CHEBI:39742
name: 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine
is_a: CHEBI:48513
is_a: CHEBI:38338

[Term]
id: CHEBI:41670
name: 6-ethyl-5-phenylpyrimidine-2,4-diamine
is_a: CHEBI:38338

[Term]
id: CHEBI:43760
name: 7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium
is_a: CHEBI:26513
is_a: CHEBI:38338

[Term]
id: CHEBI:46311
name: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
def: "A carboxamidine that has formula C15H13N5." []
synonym: "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" EXACT [PDBeChem:]
synonym: "C15H13N5" RELATED FORMULA [PDBeChem:]
synonym: "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRQLDCHTDNYVQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359
is_a: CHEBI:25477
is_a: CHEBI:38338

[Term]
id: CHEBI:41498
name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:47169
name: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
is_a: CHEBI:38338
is_a: CHEBI:36683
is_a: CHEBI:26961

[Term]
id: CHEBI:41546
name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:39857
name: 2,4,6-triaminopyrimidine
def: "Compound comprising a pyrimidine core with amino substituents at positions 2, 4 and 6." []
synonym: "Pyrimidine-2,4,6-triyltriamine" RELATED [ChemIDplus:]
synonym: "2,4,6-Pyrimidinetriamine" RELATED [ChemIDplus:]
synonym: "pyrimidine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(N)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTTIOYHBNXDJOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:43745
name: pyrimidine-2,4-diamine
is_a: CHEBI:38338

[Term]
id: CHEBI:41499
name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
is_a: CHEBI:38418
is_a: CHEBI:35716
is_a: CHEBI:38338

[Term]
id: CHEBI:123115
name: diaveridine
def: "A diaminopyrimidine and folic acid antagonist, used as a synergist with sulfonamides against the parasitic Eimeria species." []
synonym: "diaveridine" RELATED INN [ChemIDplus:]
synonym: "2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine" RELATED [ChemIDplus:]
synonym: "5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diaveridin" RELATED [ChemIDplus:]
synonym: "diaveridina" RELATED INN [ChemIDplus:]
synonym: "2,4-Diamino-5-veratrylpyrimidine" RELATED [ChemIDplus:]
synonym: "5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine" RELATED [ChEMBL:]
synonym: "5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine" RELATED [ChemIDplus:]
synonym: "diaveridinum" RELATED INN [ChemIDplus:]
synonym: "C13H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(Cc2cnc(N)nc2N)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDBTVAXGKYIFHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:58959
name: 2-amino-4-hydroxy-6-methylpyrimidine
def: "A pyrimidine compound having anino-, hydroxy- and methyl substituents at positions 2, 4 and 6 respectively." []
synonym: "2-amino-6-methylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N3O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWXIPEYKZKIAKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340
is_a: CHEBI:38338

[Term]
id: CHEBI:58960
name: 2-amino-4-chloro-6-methylpyrimidine
def: "A pyrimidine compound having anino-, chloro- and methyl substituents at positions 2, 4 and 6 respectively." []
synonym: "4-Chloro-6-methylpyrimidin-2-ylamine" RELATED [ChemIDplus:]
synonym: "4-Chloro-6-methyl-2-pyrimidinamine" RELATED [NIST Chemistry WebBook:]
synonym: "4-chloro-6-methylpyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6ClN3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(Cl)nc(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPTGVVKPLWFPPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:8673
name: pyrimethamine
def: "A folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis." []
synonym: "Primethamine" RELATED [DrugBank:]
synonym: "pirimetamina" RELATED INN [ChemIDplus:]
synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine" RELATED [ChemIDplus:]
synonym: "2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:]
synonym: "pyrimethamine" RELATED INN [ChemIDplus:]
synonym: "2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:]
synonym: "pyrimethaminum" RELATED INN [ChemIDplus:]
synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine" RELATED [ChemIDplus:]
synonym: "Chloridine" RELATED [DrugBank:]
synonym: "Chloridyn" RELATED [DrugBank:]
synonym: "Ethylpyrimidine" RELATED [ChemIDplus:]
synonym: "Diaminopyritamin" RELATED [ChemIDplus:]
synonym: "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CD" RELATED [DrugBank:]
synonym: "2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine" RELATED [ChemIDplus:]
synonym: "5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine" RELATED [ChemIDplus:]
synonym: "C12H13ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38338

[Term]
id: CHEBI:38340
name: hydroxypyrimidine
synonym: "hydroxypyrimidines" RELATED [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:38629
name: 2-isopropyl-6-methylpyrimidin-4-ol
def: "A hydroxypyrimidine that has formula C8H12N2O." []
synonym: "6-methyl-2-(propan-2-yl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methyl-2-(1-methylethyl)pyrimidin-4-ol" RELATED [IUPAC:]
synonym: "C8H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1nc(C)cc(O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:38952
name: 2-tert-butylpyrimidin-5-ol
def: "A hydroxypyrimidine that has formula C8H12N2O." []
synonym: "2-(1,1-dimethylethyl)-5-pyrimidinol" RELATED [ChemIDplus:]
synonym: "C8H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C)c1ncc(O)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JARZKOYAUVCWCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:53577
name: pyrimidin-2-ol
def: "Pyrimidine substituted at C-2 by a hydroxy group." []
synonym: "2-hydroxypyrimidine" RELATED [ChEBI:]
synonym: "pyrimidin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4N2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ncccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTGOHKSTWXHQJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38340

[Term]
id: CHEBI:38591
name: fluacrypyrim
def: "An organofluorine acaricide that has formula C20H21F3N2O5." []
synonym: "fluacrypyrim" EXACT [ChemIDplus:]
synonym: "methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" RELATED [IUPAC:]
synonym: "C20H21F3N2O5" RELATED FORMULA [ChEBI:]
synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXWAGQASUDSFBG-RVDMUPIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:38806

[Term]
id: CHEBI:2630
name: hydramethylnon
def: "A hydrazone that has formula C25H24F6N4." []
synonym: "Combat" RELATED [ChemIDplus:]
synonym: "Amdro" RELATED [KEGG COMPOUND:]
synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" RELATED [ChemIDplus:]
synonym: "Maxforce" RELATED [ChEBI:]
synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" RELATED [ChemIDplus:]
synonym: "Hydramethylnon" EXACT [KEGG COMPOUND:]
synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H24F6N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQVNEKKDSLOHHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38532
is_a: CHEBI:39447
is_a: CHEBI:37143

[Term]
id: CHEBI:38531
name: (E,E)-hydramethylnon
def: "A hydramethylnon that has formula C25H24F6N4." []
synonym: "(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one (5,5-dimethyltetrahydro-2(1H)-pyrimidinylidene)hydrazone" RELATED [NIST Chemistry WebBook:]
synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one [(2E)-3-[4-(trifluoromethyl)phenyl]-1-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene]hydrazone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H24F6N4" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CNC(NC1)=NN=C(\\C=C\\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQVNEKKDSLOHHK-FNCQTZNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2630

[Term]
id: CHEBI:37921
name: pyridazines
is_a: CHEBI:38313

[Term]
id: CHEBI:26414
name: pyridazinone
synonym: "pyridazinones" RELATED [ChEBI:]
is_a: CHEBI:37921

[Term]
id: CHEBI:38626
name: pyridaben
def: "A pyridazinone that has formula C19H25ClN2OS." []
synonym: "4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone" RELATED [ChemIDplus:]
synonym: "2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sanmite" RELATED [ChemIDplus:]
synonym: "pyridaben" EXACT [ChemIDplus:]
synonym: "C19H25ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWFZBUWUXWZWKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26414
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:46548
name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one
is_a: CHEBI:37143
is_a: CHEBI:26414

[Term]
id: CHEBI:40218
name: (5R)-6-(4-\{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino\}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
is_a: CHEBI:37142
is_a: CHEBI:26414

[Term]
id: CHEBI:32003
name: pimobendan
def: "A pyridazinone that has formula C19H18N4O2." []
synonym: "pimobendan" RELATED INN [KEGG DRUG:]
synonym: "pimobendanum" RELATED INN [ChemIDplus:]
synonym: "6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "pimobendane" RELATED INN [ChemIDplus:]
synonym: "Acardi" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "dl-Pimobendan" RELATED [ChemIDplus:]
synonym: "C19H18N4O2" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLBJJMFZWDBELO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26414
is_a: CHEBI:22715

[Term]
id: CHEBI:50842
name: norflurazon
def: "A pyridazinone that has formula C12H9ClF3N3O." []
synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:]
synonym: "Solicam" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Zorial" RELATED BRAND_NAME [ChemIDplus:]
synonym: "SAN 9789" RELATED [ChemIDplus:]
synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:]
synonym: "C12H9ClF3N3O" RELATED FORMULA [ChEBI:]
synonym: "CNc1cnn(-c2cccc(c2)C(F)(F)F)c(=O)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVGOPFQZYCNLDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26414

[Term]
id: CHEBI:38886
name: 1-phenyl-1,6-dihydropyridazine
def: "A pyridazine that has formula C10H10O2." []
synonym: "1-phenyl-1,6-dihydropyridazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=NN1c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUKIGZSYYBJVGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37921

[Term]
id: CHEBI:43659
name: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
is_a: CHEBI:37921
is_a: CHEBI:46848

[Term]
id: CHEBI:47144
name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one
is_a: CHEBI:38830
is_a: CHEBI:36683
is_a: CHEBI:37921
is_a: CHEBI:35850

[Term]
id: CHEBI:47071
name: 2-(3-\{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino\}propyl)-1H-isoindole-1,3(2H)-dione
is_a: CHEBI:37921
is_a: CHEBI:24897
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:40997
name: azafagomine
is_a: CHEBI:37921

[Term]
id: CHEBI:38314
name: pyrazines
is_a: CHEBI:38313

[Term]
id: CHEBI:34467
name: 6-chloro-3,5-diaminopyrazine-3-carboxamide
is_a: CHEBI:38314
is_a: CHEBI:36683

[Term]
id: CHEBI:45113
name: 2-isobutyl-3-methoxypyrazine
is_a: CHEBI:38314

[Term]
id: CHEBI:43452
name: 2-isopropyl-3-methoxypyrazine
is_a: CHEBI:38314

[Term]
id: CHEBI:24129
name: furans
def: "Compounds containing at least one furan ring." []
synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:17448
name: methanofuran
alt_id: CHEBI:25226
alt_id: CHEBI:14587
alt_id: CHEBI:6815
def: "A furan that has formula C34H44N4O15." []
synonym: "L-Glutamine, N-(2-(4-((5-(aminomethyl)-3-furanyl)methoxy)phenyl)ethyl)-N2-(N-(4,5,7-tricarboxy-1-oxoheptyl)-L-gamma-glutamyl)-" RELATED [ChemIDplus:]
synonym: "4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan" RELATED [IUBMB:]
synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbon dioxide reduction factor" RELATED [ChemIDplus:]
synonym: "Cdr factor" RELATED [ChemIDplus:]
synonym: "Methanofuran" EXACT [KEGG COMPOUND:]
synonym: "C34H44N4O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKRUWFDORAQSRC-QYOOZWMWSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58151
is_a: CHEBI:24129

[Term]
id: CHEBI:27407
name: kinetin
alt_id: CHEBI:10584
alt_id: CHEBI:24987
is_a: CHEBI:24129
is_a: CHEBI:20706

[Term]
id: CHEBI:34890
name: 2-nitrofuran
def: "A furan that has formula C4H3NO3." []
synonym: "2-nitrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Nitrofuran" RELATED [ChemIDplus:]
synonym: "C4H3NO3" RELATED FORMULA [ChEBI:]
synonym: "C4H3NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUBFWTUFPGFHOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129
is_a: CHEBI:35716

[Term]
id: CHEBI:40652
name: 4,4'-furan-2,4-diyldibenzenecarboximidamide
is_a: CHEBI:24129
is_a: CHEBI:35359

[Term]
id: CHEBI:41071
name: 2,5-bis(4-amidinophenyl)furan
is_a: CHEBI:35359
is_a: CHEBI:24129

[Term]
id: CHEBI:47552
name: 2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide
is_a: CHEBI:35359
is_a: CHEBI:24129
is_a: CHEBI:22715

[Term]
id: CHEBI:47714
name: N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl\}-2-methylfuran-3-carbothioamide
is_a: CHEBI:24129
is_a: CHEBI:47956
is_a: CHEBI:36683

[Term]
id: CHEBI:50458
name: diphenylfurans
is_a: CHEBI:36820
is_a: CHEBI:24129

[Term]
id: CHEBI:50457
name: diphenylfuran
is_a: CHEBI:50458

[Term]
id: CHEBI:50459
name: 2,5-diphenylfuran
def: "A diphenylfuran that has formula C16H12O." []
synonym: "2,5-diphenylfuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "PPF" RELATED [NIST Chemistry WebBook:]
synonym: "C16H12O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(o1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUPDHIIPAKIKAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50457

[Term]
id: CHEBI:41794
name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)
synonym: "N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKBBTHHMEIPZMC-PSWAGMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:41802
name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:39916
name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis\{N-[(1R)-1-methylbutyl]methanediamine\}
synonym: "CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWOSZNMNWGRQCU-SJWRPRNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:41840
name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:41728
name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:40169
name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:41795
name: (R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine)
relationship: has_parent_hydride CHEBI:50459
is_a: CHEBI:50460

[Term]
id: CHEBI:41274
name: 2,5-bis\{[4-(N-ethylamidino)]phenyl\}furan
synonym: "CC\\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)\\N=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h3,5-14,23H,4H2,1-2H3,(H2,24,26)/b23-21?,25-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAPAECYJTWTWGL-JMMGFLEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359
is_a: CHEBI:50460
relationship: has_parent_hydride CHEBI:50459

[Term]
id: CHEBI:50461
name: 2,4-diphenylfuran
def: "A diphenylfuran that has formula C16H12O." []
synonym: "2,4-diphenylfuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1coc(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQJDIUAEJBVXMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50457

[Term]
id: CHEBI:40637
name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]
relationship: has_parent_hydride CHEBI:50461
is_a: CHEBI:50460

[Term]
id: CHEBI:39622
name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)
relationship: has_parent_hydride CHEBI:50461
is_a: CHEBI:50460

[Term]
id: CHEBI:50460
name: substituted diphenylfuran
is_a: CHEBI:50458

[Term]
id: CHEBI:8776
name: ranitidine
synonym: "ranitidine" RELATED INN [ChemIDplus:]
synonym: "ranitidinum" RELATED INN [ChemIDplus:]
synonym: "ranitidina" RELATED INN [ChemIDplus:]
synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129

[Term]
id: CHEBI:8364
name: prazosin
def: "A piperazine that has formula C19H21N5O4." []
synonym: "prazosinum" RELATED INN [WHO MedNet:]
synonym: "prazosine" RELATED INN [WHO MedNet:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine" RELATED [ChemIDplus:]
synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline" RELATED [ChemIDplus:]
synonym: "prazosin" RELATED INN [WHO MedNet:]
synonym: "prazosina" RELATED INN [WHO MedNet:]
synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:38530
is_a: CHEBI:24129

[Term]
id: CHEBI:51659
name: dihydrofuran
def: "Compounds containing a mono-unsaturated furan ring skeleton." []
synonym: "dihydrofurans" RELATED [ChEBI:]
is_a: CHEBI:24129

[Term]
id: CHEBI:51662
name: 2,3-dihydrofuran
def: "A dihydrofuran that has formula C4H6O." []
synonym: "2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-Dihydrofuran" RELATED [ChemIDplus:]
synonym: "C4H6O" RELATED FORMULA [ChemIDplus:]
synonym: "C1CC=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51659

[Term]
id: CHEBI:51677
name: 5-methyl-2,3-dihydrofuran
def: "A dihydrofuran that has formula C5H8O." []
synonym: "2-Methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-5-methylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "5-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-Dihydrosylvan" RELATED [NIST Chemistry WebBook:]
synonym: "4,5-Dihydro-2-methylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1=CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGCWDXXJMUHZHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51659

[Term]
id: CHEBI:51678
name: 4-methyl-2,3-dihydrofuran
def: "A dihydrofuran that has formula C5H8O." []
synonym: "3-methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "4-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydro-4-methylfuran" RELATED [NIST Chemistry WebBook:]
synonym: "C5H8O" RELATED FORMULA [ChEBI:]
synonym: "CC1=COCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWGYRFWKBWPRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51659

[Term]
id: CHEBI:51679
name: 3-methyl-2,3-dihydrofuran
def: "A dihydrofuran that has formula C5H8O." []
synonym: "2,3-dihydro-3-methylfuran" RELATED [ChEBI:]
synonym: "3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1COC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLXIOXNPORODGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51659

[Term]
id: CHEBI:51680
name: (S)-3-methyl-2,3-dihydrofuran
def: "A 3-methyl-2,3-dihydrofuran that has formula C4H8O." []
synonym: "(S)-2,3-dihydro-3-methylfuran" RELATED [ChEBI:]
synonym: "(3S)-3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1COC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLXIOXNPORODGG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51679

[Term]
id: CHEBI:5195
name: furazolidone
def: "An oxazolidine compound having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." []
synonym: "Nitrofurazolidone" RELATED [DrugBank:]
synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [ChemIDplus:]
synonym: "3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone" RELATED [ChemIDplus:]
synonym: "3-(5'-Nitrofurfuralamino)-2-oxazolidone" RELATED [ChemIDplus:]
synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:]
synonym: "Furazolidona" RELATED INN [ChemIDplus:]
synonym: "Furazolidone" EXACT [KEGG COMPOUND:]
synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-[(5-Nitrofurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:]
synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone" RELATED [ChemIDplus:]
synonym: "Nitrofurazolidonum" RELATED [DrugBank:]
synonym: "Furazolidonum" RELATED INN [ChemIDplus:]
synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Furoxone" RELATED [KEGG DRUG:]
synonym: "5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone" RELATED [ChemIDplus:]
synonym: "C8H7N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(\\C=N\\N2CCOC2=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:38329

[Term]
id: CHEBI:412516
name: 5-hydroxymethylfurfural
alt_id: CHEBI:2077
alt_id: CHEBI:42598
def: "A furan having formyl and hydroxymethyl substituents at the 2- and 5-positions respectively. The causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo." []
synonym: "HMF" RELATED [KEGG COMPOUND:]
synonym: "5-(Hydroxymethyl)furfurole" RELATED [NIST Chemistry WebBook:]
synonym: "5-(Hydroxymethyl)-2-furfural" RELATED [ChemIDplus:]
synonym: "Hydroxymethylfurfurole" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethylfurfuraldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "5-Hydroxymethyl-2-furfural" RELATED [NIST Chemistry WebBook:]
synonym: "Hydroxymethylfurfural" RELATED [ChemIDplus:]
synonym: "Hydroxymethylfurfuraldehyde" RELATED [ChemIDplus:]
synonym: "Hydroxymethylfurfuralaldehyde" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethylfuraldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "5-(Hydroxymethyl)-2-furfuraldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "5-(Hydroxymethyl)-2-furfuraldehyde" RELATED [ChemIDplus:]
synonym: "5-(hydroxymethyl)-2-furaldehyde" RELATED [IUPAC:]
synonym: "5-Hydroxymethyl-2-furaldehyde" RELATED [KEGG COMPOUND:]
synonym: "5-(Hydroxymethyl)-2-furancarboxaldehyde" RELATED [ChemIDplus:]
synonym: "2-Hydroxymethyl-5-furfural" RELATED [ChemIDplus:]
synonym: "5-(Hydroxymethyl)furan-2-aldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "5-(hydroxymethyl)furan-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxymethyl-2-formylfuran" RELATED [ChemIDplus:]
synonym: "5-Oxymethylfurfurole" RELATED [ChemIDplus:]
synonym: "5-(Hydroxymethyl)furfural" RELATED [ChemIDplus:]
synonym: "5-(Hydroxymethyl)-2-furancarbonal" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethylfuran-2-aldehyde" RELATED [ChemIDplus:]
synonym: "5-Hydroxymethyl-2-furancarbaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "C6H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc(CO)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24129

[Term]
id: CHEBI:61390
name: afatinib
def: "A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position." []
synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BIBW 2992" RELATED [ChEBI:]
synonym: "C24H25ClFN5O3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530
is_a: CHEBI:24129
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:38326
name: thiazine
synonym: "thiazines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:25693

[Term]
id: CHEBI:46974
name: 1,2-thiazine
synonym: "1,2-thiazines" RELATED [ChEBI:]
is_a: CHEBI:38326

[Term]
id: CHEBI:46975
name: 1,3-thiazine
synonym: "1,3-thiazines" RELATED [ChEBI:]
is_a: CHEBI:38326

[Term]
id: CHEBI:46976
name: 1,4-thiazine
synonym: "1,4-thiazines" RELATED [ChEBI:]
is_a: CHEBI:38326

[Term]
id: CHEBI:38329
name: oxazolidines
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:42444
name: (5S)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione
is_a: CHEBI:38329
is_a: CHEBI:37143

[Term]
id: CHEBI:40009
name: cycloserine
synonym: "(+)-4-Amino-3-isoxazolidinone" RELATED [ChemIDplus:]
synonym: "alpha-Cycloserine" RELATED [NIST Chemistry WebBook:]
synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" RELATED [PDBeChem:]
synonym: "D-Cycloserine" RELATED [ChemIDplus:]
synonym: "N[C@@H]1CONC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38329
is_a: CHEBI:25807
is_a: CHEBI:25558

[Term]
id: CHEBI:39997
name: 3-methyl-1,3-oxazolidin-2-one
is_a: CHEBI:38329

[Term]
id: CHEBI:44626
name: 3-prop-2-yn-1-yl-1,3-oxazolidin-2-one
is_a: CHEBI:38329

[Term]
id: CHEBI:48641
name: 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one
def: "A substituted 2-nitroanisole that has formula C10H10N2O5." []
synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidine-2-one" RELATED [Patent:]
synonym: "C10H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGTSNDUVTGWBIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38329
is_a: CHEBI:48727

[Term]
id: CHEBI:55374
name: oxazolidinone
def: "An oxazolidine containing one or more oxo groups." []
synonym: "oxazolidinones" RELATED [ChEBI:]
is_a: CHEBI:38329

[Term]
id: CHEBI:55375
name: isoxazolidinone
def: "An oxazolidinone in which the N and O atoms are adjacent." []
synonym: "isoxazolidinones" RELATED [ChEBI:]
is_a: CHEBI:55374

[Term]
id: CHEBI:59340
name: famoxadone
def: "1,3-Oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substitued by methyl and 4-phenoxyphenyl groups. A fungicide, it is highly against spore germination and mycelial growth of sensitive fungi, and is used in agriculture for the control of various fungal diseases." []
synonym: "5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [ChEBI:]
synonym: "(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [IUPAC:]
synonym: "C22H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCCSBWNGDMYFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55374

[Term]
id: CHEBI:106738
name: (S)-famoxadone
alt_id: CHEBI:42515
def: "The (active) (S)-enantiomer of famoxadone." []
synonym: "(5S)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [ChEBI:]
synonym: "(S)-(-)-famoxadone" RELATED [ChEBI:]
synonym: "(S)-5-Methyl-5-(4-phenoxy-phenyl)-3-phenylamino-oxazolidine-2,4-dione" RELATED [ChEMBL:]
synonym: "(-)-famoxadone" RELATED [ChEBI:]
synonym: "(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" RELATED [PDBeChem:]
synonym: "C22H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCCSBWNGDMYFCW-QFIPXVFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59340

[Term]
id: CHEBI:26912
name: oxolanes
def: "Any oxacycle having an oxolane (tetrahydrofuran) core." []
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:47016
name: tetrahydrofuranone
def: "Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring." []
synonym: "tetrahydrofuranones" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47022
name: tetrahydrofurandione
synonym: "tetrahydrofurandiones" RELATED [ChEBI:]
is_a: CHEBI:47016

[Term]
id: CHEBI:47017
name: tetrahydrofuranol
synonym: "tetrahydrofuranols" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47018
name: monohydroxytetrahydrofuran
synonym: "monohydroxytetrahydrofurans" RELATED [ChEBI:]
is_a: CHEBI:47017

[Term]
id: CHEBI:19662
name: 2-hydroxytetrahydrofuran
def: "A monohydroxytetrahydrofuran that has formula C4H8O2." []
synonym: "Tetrahydro-2-furanol" RELATED [ChemIDplus:]
synonym: "tetrahydrofuran-2-ol" RELATED [ChEBI:]
synonym: "oxolan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNODDICFTDYODH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47018

[Term]
id: CHEBI:18274
name: 2'-deoxyribonucleoside
alt_id: CHEBI:1083
alt_id: CHEBI:19560
alt_id: CHEBI:11394
alt_id: CHEBI:11567
alt_id: CHEBI:11568
alt_id: CHEBI:4421
alt_id: CHEBI:19259
synonym: "2'-deoxyribonucleosides" RELATED [ChEBI:]
synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG COMPOUND:]
synonym: "2'-deoxynucleoside" RELATED [UniProt:]
synonym: "Deoxynucleoside" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxynucleoside" RELATED [KEGG COMPOUND:]
is_a: CHEBI:47018
is_a: CHEBI:23636

[Term]
id: CHEBI:50131
name: 5-aza-2'-deoxycytidine
def: "A 2'-deoxyribonucleoside that has formula C8H12N4O4." []
synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one" RELATED [ChemIDplus:]
synonym: "5-azadeoxycytidine" RELATED [ChemIDplus:]
synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "decitabine" RELATED INN [ChemIDplus:]
synonym: "C8H12N4O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAUDJQYHKZQPEU-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18274

[Term]
id: CHEBI:19254
name: purine 2'-deoxyribonucleoside
synonym: "purine 2'-deoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:18274
is_a: CHEBI:60173

[Term]
id: CHEBI:17256
name: 2'-deoxyadenosine
alt_id: CHEBI:19234
alt_id: CHEBI:4405
alt_id: CHEBI:39863
alt_id: CHEBI:14112
alt_id: CHEBI:40560
alt_id: CHEBI:40535
def: "A purine 2'-deoxyribonucleoside having adenine as the nucleobase." []
synonym: "adenine deoxyribonucleoside" RELATED [ChemIDplus:]
synonym: "2'-deoxyadenosine" EXACT [UniProt:]
synonym: "9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine" RELATED [NIST Chemistry WebBook:]
synonym: "adenyldeoxyriboside" RELATED [ChemIDplus:]
synonym: "9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [NIST Chemistry WebBook:]
synonym: "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol" RELATED [IUPAC:]
synonym: "2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dA" RELATED [ChEBI:]
synonym: "Deoxyadenosine" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine" EXACT [KEGG COMPOUND:]
synonym: "5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:]
synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:17172
name: 2'-deoxyguanosine
alt_id: CHEBI:42667
alt_id: CHEBI:42867
alt_id: CHEBI:14116
alt_id: CHEBI:4412
alt_id: CHEBI:23624
alt_id: CHEBI:19244
alt_id: CHEBI:42987
def: "A purine 2'-deoxyribonucleoside having guanine as the nucleobase." []
synonym: "2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:]
synonym: "2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyguanosine" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine" EXACT [KEGG COMPOUND:]
synonym: "dG" RELATED [ChEBI:]
synonym: "2'-deoxyguanosine" EXACT [ChEBI:]
synonym: "C10H13N5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:62029
name: N(2)-carboxyethyl-2'-deoxyguanosine
def: "A purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position." []
synonym: "CEdGA,B" RELATED [ChEBI:]
synonym: "N(2)-(1-carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:]
synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:]
synonym: "CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNKUBJIXVVNPY-UNYLCCJPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:62035
name: (R)-N(2)-carboxyethyl-2'-deoxyguanosine
def: "An N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (R)-configuration." []
synonym: "N(2)-(R)-carboxyethyl-2'-deoxyguanosine" RELATED [ChEBI:]
synonym: "(R)-N(2)-1-(carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:]
synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNKUBJIXVVNPY-ULAWRXDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62029

[Term]
id: CHEBI:62036
name: (S)-N(2)-carboxyethyl-2'-deoxyguanosine
def: "An N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (S)-configuration." []
synonym: "N(2)-(S)-carboxyethyl-2'-deoxyguanosine" RELATED [ChEBI:]
synonym: "(S)-N(2)-(1-carboxyethyl)-2'-deoxyguanosine" RELATED [ChEBI:]
synonym: "C13H17N5O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXNKUBJIXVVNPY-RULNZFCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62029

[Term]
id: CHEBI:28997
name: 2'-deoxyinosine
alt_id: CHEBI:43293
alt_id: CHEBI:19248
alt_id: CHEBI:43436
alt_id: CHEBI:23629
alt_id: CHEBI:4413
def: "A purine 2'-deoxyribonucleoside that has formula C10H12N4O4." []
synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyinosine" RELATED [ChemIDplus:]
synonym: "9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "Deoxyinosine" RELATED [KEGG COMPOUND:]
synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGONTNSXDCQUGY-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:43971
name: 9-(2-deoxy-beta-D-ribofuranosyl)-6-methyl-9H-purine
is_a: CHEBI:19254

[Term]
id: CHEBI:567361
name: cladribine
alt_id: CHEBI:568373
alt_id: CHEBI:31407
def: "2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in  lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including  hairy-cell leukaemia and chronic lymphocytic leukaemia." []
synonym: "2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine" RELATED [ChEBI:]
synonym: "2-chloro-deoxyadenosine" RELATED [ChEMBL:]
synonym: "2-chloro-2'-deoxy-beta-adenosine" RELATED [ChemIDplus:]
synonym: "2-CdA" RELATED [ChemIDplus:]
synonym: "(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:]
synonym: "2ClAdo" RELATED [ChEBI:]
synonym: "cladribina" RELATED INN [ChEBI:]
synonym: "2-chloro-2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chlorodeoxyadenosine" RELATED [ChemIDplus:]
synonym: "cladribine" RELATED INN [ChemIDplus:]
synonym: "cladribinum" RELATED INN [ChEBI:]
synonym: "CldAdo" RELATED [ChEBI:]
synonym: "Cladribine" EXACT [KEGG COMPOUND:]
synonym: "C10H12ClN5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254
is_a: CHEBI:36683

[Term]
id: CHEBI:27549
name: O(6)-methyl-2'-deoxyguanosine
alt_id: CHEBI:7711
alt_id: CHEBI:21995
def: "A purine 2'-deoxyribonucleoside having O(6)-methylguanine as the nucleobase." []
synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methoxy-9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O(6)-Methyl-2'-deoxyguanosine" EXACT [ChemIDplus:]
synonym: "O(6)-Methyldeoxyguanosine" RELATED [ChemIDplus:]
synonym: "2'-Deoxy-O(6)-methylguanosine" RELATED [ChemIDplus:]
synonym: "O6-Methyl-2'-deoxyguanosine" RELATED [KEGG COMPOUND:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
synonym: "COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCKDNMPYCIOBTA-RRKCRQDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:61013
name: O(6)-ethyl-2'-deoxyguanosine
def: "A purine 2'-deoxyribonucleoside having O(6)-ethylguanine as the nucleobase." []
synonym: "2'-Deoxy-O(6)-ethylguanosine" RELATED [ChemIDplus:]
synonym: "O(6)-Ethyl-2'-deoxyguanosine" EXACT [ChemIDplus:]
synonym: "O(6)-Ethyldeoxyguanosine" RELATED [ChemIDplus:]
synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-ethoxy-9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N5O4" RELATED FORMULA [ChEBI:]
synonym: "CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N5O4/c1-2-20-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQRYUWBBKDNOHV-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19254

[Term]
id: CHEBI:36987
name: 3'-deoxyribonucleoside
synonym: "3'-deoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:23636
is_a: CHEBI:47018

[Term]
id: CHEBI:47019
name: dihydroxytetrahydrofuran
synonym: "dihydroxytetrahydrofurans" RELATED [ChEBI:]
is_a: CHEBI:47017

[Term]
id: CHEBI:18254
name: ribonucleoside
alt_id: CHEBI:13015
alt_id: CHEBI:4240
alt_id: CHEBI:26560
alt_id: CHEBI:21085
alt_id: CHEBI:8844
alt_id: CHEBI:13014
synonym: "ribonucleosides" RELATED [ChEBI:]
synonym: "Ribonucleoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:47019
is_a: CHEBI:33838

[Term]
id: CHEBI:50660
name: 7-deazaguanine ribonucleoside
synonym: "7-deazaguanine ribonucleoside" EXACT [ChEBI:]
synonym: "7-deazaguanine ribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:18254

[Term]
id: CHEBI:29098
name: nucleoside Q
alt_id: CHEBI:26471
alt_id: CHEBI:13421
is_a: CHEBI:50660

[Term]
id: CHEBI:22792
name: beta-D-galactosylqueosine
is_a: CHEBI:29098

[Term]
id: CHEBI:22811
name: beta-D-mannosylqueosine
is_a: CHEBI:29098

[Term]
id: CHEBI:60193
name: queuosine
def: "A nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents." []
synonym: "Nucleoside Q" RELATED [ChemIDplus:]
synonym: "Q (nucleoside)" RELATED [ChemIDplus:]
synonym: "2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23N5O7" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQXQGKSPIMGUIZ-AEZJAUAXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50660

[Term]
id: CHEBI:26399
name: purine ribonucleoside
synonym: "purine ribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:26394
is_a: CHEBI:18254

[Term]
id: CHEBI:24844
name: inosines
is_a: CHEBI:26399

[Term]
id: CHEBI:19065
name: 1-methylinosine
is_a: CHEBI:24844

[Term]
id: CHEBI:27427
name: 5'-dehydroinosine
alt_id: CHEBI:1969
alt_id: CHEBI:20495
def: "An inosine that has formula C10H10N4O5." []
synonym: "5'-deoxy-5'-oxoinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "5'-Dehydroinosine" EXACT [KEGG COMPOUND:]
synonym: "5'-Oxoinosine" RELATED [KEGG COMPOUND:]
synonym: "C10H10N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXDAQDIRNNXQHZ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24844

[Term]
id: CHEBI:17596
name: inosine
alt_id: CHEBI:14456
alt_id: CHEBI:44407
alt_id: CHEBI:24841
alt_id: CHEBI:5927
def: "A member of the inosines that has formula C10H12N4O5." []
synonym: "inosine" RELATED INN [ChemIDplus:]
synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST Chemistry WebBook:]
synonym: "inosina" RELATED INN [ChemIDplus:]
synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus:]
synonym: "Inosin" RELATED [ChEBI:]
synonym: "inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoxanthosine" RELATED [ChemIDplus:]
synonym: "inosinum" RELATED INN [ChemIDplus:]
synonym: "INOSINE" EXACT [PDBeChem:]
synonym: "Inosine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24844

[Term]
id: CHEBI:48595
name: 5'-S-methyl-5'-thioinosine
def: "A 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group." []
synonym: "5'-deoxy-5'-methylthioinosine" RELATED [ChEBI:]
synonym: "5'-deoxy-5'-(methylsulfanyl)inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:]
synonym: "C11H14N4O4S" RELATED FORMULA [ChEBI:]
synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXYLOXCSJFJFKA-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24844
is_a: CHEBI:36988

[Term]
id: CHEBI:51310
name: futalosine
def: "An inosine that has formula C19H18N4O7." []
synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N4O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEDWXCWBMDQNCV-SCFUHWHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24844
relationship: is_conjugate_acid_of CHEBI:58863

[Term]
id: CHEBI:18255
name: nebularine
alt_id: CHEBI:14969
alt_id: CHEBI:7490
def: "A purine ribonucleoside that has formula C10H12N4O4." []
synonym: "9-(beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nebularine" EXACT [KEGG COMPOUND:]
synonym: "N-D-Ribosylpurine" RELATED [KEGG COMPOUND:]
synonym: "Purine nucleoside" RELATED [KEGG COMPOUND:]
synonym: "Purine riboside" RELATED [KEGG COMPOUND:]
synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRWXACSTFXYYMV-FDDDBJFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26399

[Term]
id: CHEBI:44081
name: 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine
is_a: CHEBI:26399
is_a: CHEBI:35666

[Term]
id: CHEBI:47684
name: 9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone
is_a: CHEBI:26399
is_a: CHEBI:25712

[Term]
id: CHEBI:48136
name: xanthosines
is_a: CHEBI:26399

[Term]
id: CHEBI:18107
name: xanthosine
alt_id: CHEBI:10066
alt_id: CHEBI:15323
alt_id: CHEBI:27327
def: "A purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond." []
synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthine 9-beta-D-ribofuranoside" RELATED [ChEBI:]
synonym: "9-beta-D-Ribofuranosylxanthine" RELATED [ChemIDplus:]
synonym: "9-beta-D-ribofuranosylxanthine" RELATED [ChEBI:]
synonym: "Xanthine riboside" RELATED [ChemIDplus:]
synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "Xanthosine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48136

[Term]
id: CHEBI:49310
name: 7-methylxanthosine
def: "A xanthosine that has formula C11H15N4O6." []
synonym: "7-methylxanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N4O6" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYPRQIWERSQQNL-KQYNXXCUSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48136

[Term]
id: CHEBI:50549
name: (beta-D-ribofuranosyl)uric acid
synonym: "beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26399

[Term]
id: CHEBI:50547
name: 3-(beta-D-ribofuranosyl)uric acid
alt_id: CHEBI:50546
alt_id: CHEBI:9887
def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." []
synonym: "3-(beta-D-ribofuranosyl)uric acid" EXACT [UniProt:]
synonym: "uric acid ribonucleoside" RELATED [ChemIDplus:]
synonym: "uric acid riboside" RELATED [ChemIDplus:]
synonym: "3-ribosyluric acid" RELATED [ChemIDplus:]
synonym: "3-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,9-dihydro-3-beta-D-ribofuranosyl-1H-purine-2,6,8(3H)-trione" RELATED [ChemIDplus:]
synonym: "Urate-3-ribonucleoside" RELATED [KEGG COMPOUND:]
synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFGPUMDDJCTHOI-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50549

[Term]
id: CHEBI:50548
name: 9-(beta-D-ribofuranosyl)uric acid
def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." []
synonym: "8-oxoxanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" RELATED [IUPAC:]
synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRFDFDQNRIGZOW-UMMCILCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50549

[Term]
id: CHEBI:47041
name: tetrahydroxytetrahydrofuran
synonym: "tetrahydroxytetrahydrofurans" RELATED [ChEBI:]
is_a: CHEBI:47017

[Term]
id: CHEBI:44800
name: (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol
is_a: CHEBI:47041

[Term]
id: CHEBI:47020
name: tetrahydrofuryl ester
synonym: "tetrahydrofuryl esters" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47021
name: aryltetrahydrofuran
synonym: "aryltetrahydrofurans" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:34325
name: 3,4-diphenyltetrahydrofuran
def: "An aryltetrahydrofuran that has formula C16H16O." []
synonym: "3,4-Diphenyltetrahydrofuran" EXACT [KEGG COMPOUND:]
synonym: "3,4-diphenyloxolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1OCC(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQRJKBFGRQFFMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47021

[Term]
id: CHEBI:47023
name: alkyltetrahydrofuran
synonym: "alkyltetrahydrofurans" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:39029
name: 2-perfluorobutyltetrahydrofuran
def: "An alkyltetrahydrofuran that has formula C8H7F9O." []
synonym: "2-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "FX 80" RELATED [ChemIDplus:]
synonym: "C8H7F9O" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJFUEPJVIFJOOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:47023

[Term]
id: CHEBI:39028
name: 2-butyltetrahydrofuran
def: "An alkyltetrahydrofuran that has formula C8H16O." []
synonym: "2-butyltetrahydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-epoxyoctane" RELATED [NIST Chemistry WebBook:]
synonym: "2-Butyl-tetrahydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "C8H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCC1CCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBOMEIMCQWMHGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47023

[Term]
id: CHEBI:39023
name: perfluoro-2-butyltetrahydrofuran
def: "An alkyltetrahydrofuran that has formula C8F16O." []
synonym: "heptafluorotetrahydro-2-(nonafluorobutyl)furan" RELATED [ChemIDplus:]
synonym: "RM101" RELATED [ChEBI:]
synonym: "2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan" RELATED [ChemIDplus:]
synonym: "2,2,3,3,4,4,5-heptafluoro-5-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoro-2-butyltetrahydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "FC 75" RELATED [ChemIDplus:]
synonym: "C8F16O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYJQJMIEZVMYSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:47023

[Term]
id: CHEBI:47030
name: tetrahydrofurylmethyl ester
synonym: "tetrahydrofurylmethyl esters" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47814
name: tetrahydrofuryl ether
synonym: "tetrahydrofuryl ethers" RELATED [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:33838
name: nucleoside
alt_id: CHEBI:13661
alt_id: CHEBI:25611
alt_id: CHEBI:7647
def: "Nucleosides are ribosyl or deoxyribosyl derivatives of the pyrimidine or purine bases adenine, guanine, xanthine, thymine, cytosine, and uracil." []
synonym: "nucleosides" EXACT IUPAC_NAME [IUPAC:]
synonym: "nucleosides" RELATED [ChEBI:]
synonym: "nucleoside" EXACT [UniProt:]
synonym: "Nucleoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:21731
is_a: CHEBI:26912
is_a: CHEBI:61120

[Term]
id: CHEBI:23636
name: deoxyribonucleoside
synonym: "deoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:33838

[Term]
id: CHEBI:36988
name: 5'-deoxyribonucleoside
is_a: CHEBI:23636

[Term]
id: CHEBI:59668
name: nikkomycin
def: "A class of nucleoside-peptide antibiotics which inhibit fungal chitin biosynthesis by inhibiting chitin synthase. Generally consist of a heterocyclic moiety (usually a nucleobase), an amino hexuronic acid and an amino acid containing a pyridine ring." []
synonym: "nikkomycins" RELATED [ChEBI:]
is_a: CHEBI:36988

[Term]
id: CHEBI:47945
name: 2',3'-dideoxyribonucleoside
synonym: "2',3'-dideoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:23636

[Term]
id: CHEBI:48442
name: purine 2',3'-dideoxyribonucleoside
synonym: "purine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:47945
is_a: CHEBI:26394

[Term]
id: CHEBI:490877
name: didanosine
alt_id: CHEBI:4516
alt_id: CHEBI:39738
alt_id: CHEBI:475381
alt_id: CHEBI:158219
alt_id: CHEBI:668806
def: "A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen." []
synonym: "2',3'-dideoxyinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "didanosine" RELATED INN [ChemIDplus:]
synonym: "didanosina" RELATED INN [ChemIDplus:]
synonym: "ddI" RELATED [ChemIDplus:]
synonym: "dideoxyinosine" RELATED [ChemIDplus:]
synonym: "DDI" RELATED [DrugBank:]
synonym: "9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one" RELATED [ChEMBL:]
synonym: "2,3-dideoxyinosine" RELATED [ChEMBL:]
synonym: "9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one" RELATED [ChEMBL:]
synonym: "9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "ddIno" RELATED [ChEBI:]
synonym: "didanosinum" RELATED INN [ChemIDplus:]
synonym: "Didanosine" EXACT [KEGG COMPOUND:]
synonym: "9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one" RELATED [PDBeChem:]
synonym: "9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol" RELATED [ChEMBL:]
synonym: "C10H12N4O3" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48442

[Term]
id: CHEBI:60173
name: purine deoxyribonucleoside
def: "A nucleoside having a purine base covalently bonded to a deoxyribose." []
synonym: "purine deoxyribonucleosides" RELATED [ChEBI:]
is_a: CHEBI:26394
is_a: CHEBI:23636

[Term]
id: CHEBI:26394
name: purine nucleoside
synonym: "purine nucleoside" EXACT [ChEBI:]
synonym: "purine nucleosides" RELATED [ChEBI:]
is_a: CHEBI:33838
is_a: CHEBI:26401

[Term]
id: CHEBI:8612
name: psicofuranin
is_a: CHEBI:26394
is_a: CHEBI:33950

[Term]
id: CHEBI:45872
name: 9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine
is_a: CHEBI:26394

[Term]
id: CHEBI:41867
name: 9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine
is_a: CHEBI:26394

[Term]
id: CHEBI:17643
name: 9-riburonosylhypoxanthine
alt_id: CHEBI:2338
alt_id: CHEBI:12274
def: "A purine nucleoside that has formula C10H10N4O6." []
synonym: "9-(beta-D-ribofuranuronosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:]
synonym: "9-(beta-D-ribofuranosyluronic acid)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Riburonosylhypoxanthine" EXACT [KEGG COMPOUND:]
synonym: "C10H10N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YALKLGGFZOUJBN-SOVPELCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26394
relationship: is_conjugate_acid_of CHEBI:58218

[Term]
id: CHEBI:44540
name: 6-(tetrahydrofuran-2-ylmethoxy)-9H-purin-2-amine
is_a: CHEBI:20702
is_a: CHEBI:26912

[Term]
id: CHEBI:38414
name: arsoles
def: "Any of several substituted analogues of the parent compound arsole." []
is_a: CHEBI:25693
is_a: CHEBI:33406

[Term]
id: CHEBI:38415
name: tellurophenes
is_a: CHEBI:25693
is_a: CHEBI:36652

[Term]
id: CHEBI:38416
name: selenophenes
is_a: CHEBI:25693
is_a: CHEBI:48102

[Term]
id: CHEBI:53267
name: poly(selenophene-2,5-diyl) macromolecule
def: "A macromolecule composed of repeating selenophenyl units connected at the 2- and 5-positions." []
synonym: "poly(selenophene)" RELATED [SUBMITTER:]
synonym: "poly(selenophene-2,5-diyl)" RELATED [ChEBI:]
synonym: "poly(selenophene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H2Se)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:38416

[Term]
id: CHEBI:60713
name: poly(selenophene-2,5-diyl) polymer
def: "A homopolymer, composed of poly(selenophene-2,5-diyl) macromolecules." []
synonym: "poly(selenophene)" RELATED [ChEBI:]
synonym: "poly(selenophene-2,5-diyl)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:26144
name: piperazines
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:46845
name: N-alkylpiperazine
synonym: "N-alkylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:45951
name: trifluoperazine
alt_id: CHEBI:45949
alt_id: CHEBI:9709
def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." []
synonym: "trifluoperazinum" RELATED INN [ChemIDplus:]
synonym: "trifluoperazine" RELATED INN [KEGG DRUG:]
synonym: "trifluoperazine" RELATED INN [ChEBI:]
synonym: "trifluoperazina" RELATED INN [ChemIDplus:]
synonym: "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE" RELATED [PDBeChem:]
synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoroperazine" RELATED [NIST Chemistry WebBook:]
synonym: "Trifluoperazine" EXACT [KEGG COMPOUND:]
synonym: "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "trifluperazine" RELATED [ChemIDplus:]
synonym: "C21H24F3N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46920
is_a: CHEBI:38093
is_a: CHEBI:37143

[Term]
id: CHEBI:8707
name: quetiapine
def: "A dibenzothiazepine that has formula C21H25N3O2S." []
synonym: "2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "quetiapine" RELATED INN [ChEBI:]
synonym: "quetiapinum" RELATED INN [ChEBI:]
synonym: "quetiapina" RELATED INN [ChEBI:]
synonym: "2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol" RELATED [KEGG COMPOUND:]
synonym: "quetiapine" RELATED INN [ChEBI:]
synonym: "Quetiapine" EXACT [KEGG COMPOUND:]
synonym: "C21H25N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39268
is_a: CHEBI:46845
is_a: CHEBI:46848

[Term]
id: CHEBI:41443
name: (S)-4,4'-(1-methylethane-1,2-diyl)bis(piperazine-2,6-dione)
is_a: CHEBI:46845
is_a: CHEBI:46846
is_a: CHEBI:35356

[Term]
id: CHEBI:41173
name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl\}propan-1-one
is_a: CHEBI:46845
is_a: CHEBI:46848
is_a: CHEBI:35716
is_a: CHEBI:37143

[Term]
id: CHEBI:40074
name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
is_a: CHEBI:38197
is_a: CHEBI:46845

[Term]
id: CHEBI:40432
name: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
def: "A furopyrimidine that has formula C24H25N5O." []
synonym: "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" EXACT [PDBeChem:]
synonym: "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25N5O" RELATED FORMULA [ChEBI:]
synonym: "C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTILEOLOGGMFCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46910

[Term]
id: CHEBI:46920
name: N-methylpiperazine
synonym: "N-methylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:51232
name: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
alt_id: CHEBI:5742
alt_id: CHEBI:43198
def: "A bibenzimidazole that has formula C27H28N6O." []
synonym: "2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "bisbenzimide" RELATED [ChemIDplus:]
synonym: "2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole" RELATED [ChemIDplus:]
synonym: "2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole" RELATED [ChemIDplus:]
synonym: "Hoe 33342" RELATED [KEGG COMPOUND:]
synonym: "Hoechst 33342" RELATED [KEGG COMPOUND:]
synonym: "2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" RELATED [PDBeChem:]
synonym: "C27H28N6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRDFBSVERLRRMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46884
is_a: CHEBI:46920

[Term]
id: CHEBI:41075
name: 2'-(4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
is_a: CHEBI:46884
is_a: CHEBI:46848
is_a: CHEBI:46920

[Term]
id: CHEBI:44016
name: 2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
is_a: CHEBI:46884
is_a: CHEBI:46848
is_a: CHEBI:46920

[Term]
id: CHEBI:43398
name: 2'-(3-iodophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
is_a: CHEBI:46884
is_a: CHEBI:46848
is_a: CHEBI:37142
is_a: CHEBI:46920

[Term]
id: CHEBI:43214
name: 2'-(3-iodo-4-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
is_a: CHEBI:46848
is_a: CHEBI:37142
is_a: CHEBI:46884
is_a: CHEBI:46920

[Term]
id: CHEBI:7735
name: olanzapine
def: "A benzodiazepine that has formula C17H20N4S." []
synonym: "olanzapina" RELATED INN [ChEBI:]
synonym: "Zyprexa" RELATED BRAND_NAME [DrugBank:]
synonym: "olanzapine" RELATED INN [ChEBI:]
synonym: "Olanzapine" EXACT [KEGG COMPOUND:]
synonym: "olanzapinum" RELATED INN [ChEBI:]
synonym: "2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H20N4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22720
is_a: CHEBI:46920
is_a: CHEBI:46848

[Term]
id: CHEBI:9544
name: thiethylperazine
def: "A phenothiazine that has formula C22H29N3S2." []
synonym: "2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" RELATED [ChEBI:]
synonym: "Thiethylperazine" EXACT [KEGG COMPOUND:]
synonym: "thiethylperazine" RELATED INN [ChEBI:]
synonym: "3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "tietilperazina" RELATED INN [ChEBI:]
synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylthioperazine" RELATED [KEGG COMPOUND:]
synonym: "thiethylperazine" RELATED INN [ChEBI:]
synonym: "thiethylperazinum" RELATED INN [ChEBI:]
synonym: "C22H29N3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:46920

[Term]
id: CHEBI:3766
name: clozapine
synonym: "clozapinum" RELATED INN [ChEBI:]
synonym: "clozapina" RELATED INN [ChEBI:]
synonym: "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "clozapine" RELATED INN [ChEBI:]
synonym: "Clozapine" EXACT [KEGG COMPOUND:]
synonym: "Clozapin" RELATED [DrugBank:]
synonym: "CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22720
is_a: CHEBI:46920
is_a: CHEBI:46848

[Term]
id: CHEBI:52082
name: pibenzimol
def: "A bibenzimidazole that has formula C25H24N6O." []
synonym: "HOECHST 33258" RELATED [ChEBI:]
synonym: "4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol" RELATED [ChemIDplus:]
synonym: "4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol" RELATED [ChemIDplus:]
synonym: "Bisbenzimidazole" RELATED [ChemIDplus:]
synonym: "Hoe-33258" RELATED [ChemIDplus:]
synonym: "C25H24N6O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=INAAIJLSXJJHOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46884
is_a: CHEBI:46920

[Term]
id: CHEBI:59118
name: perazine
def: "A phenothiazine derivative having a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." []
synonym: "N-Methyl-piperazinylpropyl-phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "N-Methyl-piperazinyl-N'-propyl-phenothiazin" RELATED [ChemIDplus:]
synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pernazine" RELATED [ChemIDplus:]
synonym: "C20H25N3S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYVCQFUGFRXOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:46920
is_a: CHEBI:38093

[Term]
id: CHEBI:40629
name: 6-\{4-[(4-ethylpiperazin-1-yl)methyl]phenyl\}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
is_a: CHEBI:38670
is_a: CHEBI:46845

[Term]
id: CHEBI:31236
name: aripiprazole
synonym: "aripiprazolum" RELATED INN [WHO MedNet:]
synonym: "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "aripiprazole" RELATED INN [KEGG DRUG:]
synonym: "Abilitat" RELATED BRAND_NAME [DrugBank:]
synonym: "aripiprazole" RELATED INN [WHO MedNet:]
synonym: "aripiprazol" RELATED INN [WHO MedNet:]
synonym: "aripiprazole" EXACT [IUPHAR:]
synonym: "Abilify" RELATED BRAND_NAME [DrugBank:]
synonym: "Aripiprazole" EXACT [KEGG COMPOUND:]
synonym: "Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:46848
is_a: CHEBI:46845

[Term]
id: CHEBI:50199
name: pefloxacin
def: "A quinolone that has formula C17H20FN3O3." []
synonym: "pefloxacinum" RELATED INN [ChemIDplus:]
synonym: "Labocton" RELATED BRAND_NAME [ChEBI:]
synonym: "pefloxacin" RELATED INN [ChemIDplus:]
synonym: "pefloxacino" RELATED INN [ChemIDplus:]
synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFLX" RELATED [DrugBank:]
synonym: "Pefloxacine" RELATED [ChemIDplus:]
synonym: "C17H20FN3O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHFYDNQZQSQIAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:46848
is_a: CHEBI:46845

[Term]
id: CHEBI:50231
name: 4,4'-propane-1,3-diyldipiperazine-2,6-dione
def: "A N-alkylpiperazine that has formula C11H16N4O4." []
synonym: "ICRF-161" RELATED [ChEBI:]
synonym: "4,4'-propane-1,3-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16N4O4" RELATED FORMULA [ChEBI:]
synonym: "O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLGQIXNQPPIMQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:50225
name: razoxane
def: "A N-alkylpiperazine that has formula C11H16N4O4." []
synonym: "4,4'-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "razoxanum" RELATED INN [ChemIDplus:]
synonym: "razoxane" RELATED INN [ChemIDplus:]
synonym: "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane" RELATED [ChemIDplus:]
synonym: "razoxana" RELATED INN [ChemIDplus:]
synonym: "C11H16N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMKDZUISNHGIBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:50223
name: (+)-dexrazoxane
def: "A razoxane that has formula C11H16N4O4." []
synonym: "(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione" RELATED [ChemIDplus:]
synonym: "dexrazoxane" RELATED INN [ChemIDplus:]
synonym: "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane" RELATED [ChemIDplus:]
synonym: "Dextrorazoxane" RELATED [DrugBank:]
synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dexrazoxano" RELATED INN [ChemIDplus:]
synonym: "dexrazoxanum" RELATED INN [ChemIDplus:]
synonym: "C11H16N4O4" RELATED FORMULA [DrugBank:]
synonym: "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50225

[Term]
id: CHEBI:3994
name: cyclizine
alt_id: CHEBI:127546
def: "An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group." []
synonym: "1-(diphenylmethyl)-4-methylpiperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-N'-benzhydrylpiperazine" RELATED [NIST Chemistry WebBook:]
synonym: "cyclizinum" RELATED INN [ChEBI:]
synonym: "(N-Benzhydryl)(N'-methyl)diethylenediamine" RELATED [ChemIDplus:]
synonym: "Cyclizine" EXACT [KEGG COMPOUND:]
synonym: "1-(Diphenylmethyl)-4-methylpiperazine" RELATED [ChemIDplus:]
synonym: "N-Benzhydryl-N'-methylpiperazine" RELATED [ChemIDplus:]
synonym: "ciclizina" RELATED INN [ChEBI:]
synonym: "cyclizine" RELATED INN [ChemIDplus:]
synonym: "(+-)-1-diphenylmethyl-4-methylpiperazine" RELATED [ChEBI:]
synonym: "cyclizine" RELATED INN [ChEBI:]
synonym: "1-Benzhydryl-4-methylpiperazin" RELATED [ChemIDplus:]
synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:3205
name: buclizine
def: "A N-alkylpiperazine that has formula C28H33ClN2." []
synonym: "buclizine" RELATED INN [ChemIDplus:]
synonym: "buclizinum" RELATED INN [WHO MedNet:]
synonym: "buclizine" RELATED INN [WHO MedNet:]
synonym: "Buclizine" EXACT [KEGG COMPOUND:]
synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine" RELATED [ChemIDplus:]
synonym: "buclizina" RELATED INN [WHO MedNet:]
synonym: "C28H33ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
relationship: is_conjugate_base_of CHEBI:61192

[Term]
id: CHEBI:31403
name: cinnarizine
def: "A N-alkylpiperazine that has formula C26H28N2." []
synonym: "1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine" RELATED [ChemIDplus:]
synonym: "1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnarizine" RELATED INN [WHO MedNet:]
synonym: "cinarizina" RELATED INN [WHO MedNet:]
synonym: "cinnarizinum" RELATED INN [WHO MedNet:]
synonym: "1-Cinnamyl-4-(diphenylmethyl)piperazine" RELATED [ChemIDplus:]
synonym: "cinnarizine" RELATED INN [COMe:]
synonym: "1-Benzhydryl-4-cinnamylpiperazin" RELATED [ChemIDplus:]
synonym: "C26H28N2" RELATED FORMULA [KEGG DRUG:]
synonym: "C1CN(CCN1C\\C=C\\c1ccccc1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DERZBLKQOCDDDZ-JLHYYAGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:5123
name: fluphenazine
def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." []
synonym: "Fluorophenazine" RELATED [DrugBank:]
synonym: "4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "flufenazina" RELATED [ChemIDplus:]
synonym: "fluphenazinum" RELATED INN [ChemIDplus:]
synonym: "Fluorfenazine" RELATED [DrugBank:]
synonym: "fluphenazine" RELATED INN [KEGG DRUG:]
synonym: "10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine" RELATED [ChemIDplus:]
synonym: "2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorphenazine" RELATED [DrugBank:]
synonym: "10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine" RELATED [ChemIDplus:]
synonym: "Triflumethazine" RELATED [DrugBank:]
synonym: "4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:]
synonym: "Fluphenazine" EXACT [KEGG COMPOUND:]
synonym: "C22H26F3N3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:38093
is_a: CHEBI:46845

[Term]
id: CHEBI:59116
name: metofenazate
def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position." []
synonym: "metofenazate" RELATED INN [ChemIDplus:]
synonym: "metofenazatum" RELATED INN [ChemIDplus:]
synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "metophenazate" RELATED [ChEBI:]
synonym: "Methophenazine" RELATED [ChemIDplus:]
synonym: "2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate" RELATED [ChemIDplus:]
synonym: "metofenazato" RELATED INN [ChemIDplus:]
synonym: "C31H36ClN3O5S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAQLUVXNKOTTHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:36683
is_a: CHEBI:38093

[Term]
id: CHEBI:59119
name: thiopropazate
def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at the N-10 position." []
synonym: "N-(beta-Acetoxyethyl)-N'-(gamma-(2'-chloro-10'-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:]
synonym: "tiopropazato" RELATED INN [ChemIDplus:]
synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-(3-(1-(2-Acetoxyethyl)-4-piperazinyl)propyl)-2-chlorophenothiazine" RELATED [ChemIDplus:]
synonym: "Thiopropazat" RELATED [ChemIDplus:]
synonym: "2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:]
synonym: "2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate" RELATED [NIST Chemistry WebBook:]
synonym: "thiopropazatum" RELATED INN [ChemIDplus:]
synonym: "4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate" RELATED [NIST Chemistry WebBook:]
synonym: "thiopropazate" RELATED INN [KEGG DRUG:]
synonym: "1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:]
synonym: "C23H28ClN3O2S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIUHRQHVWSUTGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:46845

[Term]
id: CHEBI:46846
name: piperazinone
synonym: "piperazinones" RELATED [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:45225
name: (6R)-6-(\{[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy\}methyl)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)piperazin-2-one
is_a: CHEBI:46846
is_a: CHEBI:46848
is_a: CHEBI:26513

[Term]
id: CHEBI:45547
name: 1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl\}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one
is_a: CHEBI:46846
is_a: CHEBI:46848
is_a: CHEBI:26513

[Term]
id: CHEBI:46847
name: N-iminopiperazine
synonym: "N-iminopiperazines" RELATED [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:46848
name: N-arylpiperazine
synonym: "N-arylpiperazines" RELATED [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:10588
name: 1-(3-chlorophenyl)piperazine
def: "A N-arylpiperazine that has formula C10H13ClN2." []
synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Chlorophenylpiperazine" RELATED [KEGG COMPOUND:]
synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG COMPOUND:]
synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)N1CCNCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:46848

[Term]
id: CHEBI:45565
name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
def: "An oxopurine that has formula C18H23N6O2." []
synonym: "BDPX" RELATED [PDB:]
synonym: "7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE" RELATED [PDBeChem:]
synonym: "7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23N6O2" RELATED FORMULA [PDBeChem:]
synonym: "Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFSMMXJBEBXTJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:26144

[Term]
id: CHEBI:8247
name: pirenzepine
def: "A benzodiazepine that has formula C19H21N5O2." []
synonym: "11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one" RELATED [ChemIDplus:]
synonym: "pirenzepina" RELATED INN [ChemIDplus:]
synonym: "pirenzepine" RELATED INN [ChEBI:]
synonym: "pirenzepinum" RELATED INN [ChemIDplus:]
synonym: "pirenzepine" RELATED INN [ChemIDplus:]
synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMHMFHUVIITRHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22720
is_a: CHEBI:26144

[Term]
id: CHEBI:10119
name: ziprasidone
def: "A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms." []
synonym: "ziprasidona" RELATED INN [ChEBI:]
synonym: "ziprasidonum" RELATED INN [ChEBI:]
synonym: "5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ziprasidone" RELATED INN [KEGG DRUG:]
synonym: "ziprasidone" RELATED INN [ChEBI:]
synonym: "Ziprasidone" EXACT [KEGG COMPOUND:]
synonym: "C21H21ClN4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24897
is_a: CHEBI:26144
is_a: CHEBI:48902

[Term]
id: CHEBI:6950
name: mirtazapine
synonym: "mirtazapinum" RELATED INN [ChEBI:]
synonym: "mirtazapine" RELATED INN [ChEBI:]
synonym: "2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine" RELATED [ChemIDplus:]
synonym: "mirtazapina" RELATED INN [ChEBI:]
synonym: "Mirtazapine" EXACT [KEGG COMPOUND:]
synonym: "CN1CCN2C(C1)c1ccccc1Cc1cccnc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35676
is_a: CHEBI:50940
is_a: CHEBI:26144

[Term]
id: CHEBI:38777
name: azetidines
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:46959
name: N-acylazetidine
synonym: "N-acylazetidines" RELATED [ChEBI:]
is_a: CHEBI:38777

[Term]
id: CHEBI:38044
name: trioxane
synonym: "trioxanes" RELATED [ChEBI:]
synonym: "trioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38104

[Term]
id: CHEBI:38042
name: cyamelide
def: "A trioxane that has formula C3H3N3O3." []
synonym: "Cyamelid" RELATED [ChEBI:]
synonym: "1,3,5-trioxane-2,4,6-triimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:]
synonym: "N=c1oc(=N)oc(=N)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMEDVXJKKOXLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38044

[Term]
id: CHEBI:27909
name: paraldehyde
alt_id: CHEBI:25854
alt_id: CHEBI:7920
def: "A trioxane that has formula C6H12O3." []
synonym: "1,3,5-trimethyl-2,4,6-trioxane" RELATED [ChemIDplus:]
synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6-trimethyl-s-trioxane" RELATED [ChemIDplus:]
synonym: "Paraldehyd" RELATED [ChemIDplus:]
synonym: "acetaldehyde trimer" RELATED [NIST Chemistry WebBook:]
synonym: "paracetaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Paral" RELATED [NIST Chemistry WebBook:]
synonym: "paraacetaldehyde" RELATED [NIST Chemistry WebBook:]
synonym: "Paraldehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1OC(C)OC(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38044

[Term]
id: CHEBI:38778
name: triazinanes
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:38779
name: 1,3,5-triazinanes
is_a: CHEBI:38778

[Term]
id: CHEBI:19075
name: 1-nitro-1,3,5-triazinane-2,4-diol
def: "A N-nitro compound that has formula C3H8N4O4." []
synonym: "1-nitro-1,3,5-triazinane-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N4O4" RELATED FORMULA [ChEBI:]
synonym: "OC1NCN(C(O)N1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMWWDTMNMNLJEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:38780

[Term]
id: CHEBI:24556
name: 1,3,5-trinitro-1,3,5-triazinane
def: "A N-nitro compound that has formula C3H6N6O6." []
synonym: "Cyclonite" RELATED [ChemIDplus:]
synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD:]
synonym: "Hexogen" RELATED [NIST Chemistry WebBook:]
synonym: "C3H6N6O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:38780

[Term]
id: CHEBI:24557
name: 1,3,5-trinitroso-1,3,5-triazinane
def: "A nitrosamine that has formula C3H6N6O3." []
synonym: "Trinitrosotrimethylenetriamine" RELATED [ChemIDplus:]
synonym: "1,3,5-trinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-1,3,5-trinitroso-1,3,5-triazine" RELATED [UM-BBD:]
synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=NN1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFWOSHMLDRSIDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:35803

[Term]
id: CHEBI:24558
name: 1-nitro-3,5-dinitroso-1,3,5-triazinane
def: "A nitrosamine that has formula C3H6N6O4." []
synonym: "hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine" RELATED [UM-BBD:]
synonym: "1-nitro-3,5-dinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXLUHUHPTTZBCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:38780
is_a: CHEBI:35803

[Term]
id: CHEBI:24559
name: 1,3-dinitro-5-nitroso-1,3,5-triazinane
def: "A nitrosamine that has formula C3H6N6O5." []
synonym: "1,3-dinitro-5-nitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine" RELATED [UM-BBD:]
synonym: "C3H6N6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOSVOOKTCVILPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:38780
is_a: CHEBI:35803

[Term]
id: CHEBI:30261
name: 1,3,5-triazinane-1,3,5-triol
def: "A 1,3,5-triazinane that has formula C3H9N3O3." []
synonym: "1,3,5-triazinane-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3O3" RELATED FORMULA [ChEBI:]
synonym: "ON1CN(O)CN(O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQNZZNCBHGKBDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779

[Term]
id: CHEBI:33015
name: 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
def: "A 1,3,5-triazinane that has formula C3Cl3N3O3." []
synonym: "1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Symclosene" RELATED [ChemIDplus:]
synonym: "trichlorocyanuric acid" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:]
synonym: "trichloroisocyanuric acid" RELATED [ChemIDplus:]
synonym: "trichloroiminocyanuric acid" RELATED [NIST Chemistry WebBook:]
synonym: "C3Cl3N3O3" RELATED FORMULA [ChEBI:]
synonym: "Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRIZYWQGELRKNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38779
is_a: CHEBI:36683

[Term]
id: CHEBI:38781
name: thiadiazinane
synonym: "thiadiazinanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:38782
name: pentathiepanes
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:38783
name: arsolanes
is_a: CHEBI:33406
is_a: CHEBI:25693

[Term]
id: CHEBI:38788
name: tetrazocane
synonym: "tetrazocanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:33176
name: octogen
def: "A tetrazocane that has formula C4H8N8O8." []
synonym: "1,3,5,7-tetranitro-1,3,5,7-tetrazocane" RELATED [IUPAC:]
synonym: "octogen" EXACT [ChemIDplus:]
synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine" RELATED [NIST Chemistry WebBook:]
synonym: "cyclotetramethylene tetranitramine" RELATED [NIST Chemistry WebBook:]
synonym: "HMX" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane" RELATED [NIST Chemistry WebBook:]
synonym: "tetramethylenetetranitramine" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8N8O8" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZGLIIJVICEWHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38788
is_a: CHEBI:38780

[Term]
id: CHEBI:38791
name: azocanes
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:38823
name: diazepane
synonym: "diazepanes" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:46948
name: diazepanone
synonym: "diazepanones" RELATED [ChEBI:]
is_a: CHEBI:38823

[Term]
id: CHEBI:39430
name: dioxolane
synonym: "dioxolanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38104

[Term]
id: CHEBI:39192
name: dithiolanes
is_a: CHEBI:38106
is_a: CHEBI:25693

[Term]
id: CHEBI:7521
name: nereistoxin
def: "Toxin isolated from marine segmented worm, Lumbriconereis heterodopa." []
synonym: "N,N-dimethyl-1,2-dithiolan-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nereistoxin" EXACT [KEGG COMPOUND:]
synonym: "C5H11NS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C1CSSC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSOOGBGKEWZRIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39192

[Term]
id: CHEBI:46685
name: oxadiazole
synonym: "oxadiazoles" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:46809
name: 1,2,4-oxadiazole
synonym: "1,2,4-oxadiazoles" RELATED [ChEBI:]
is_a: CHEBI:46685

[Term]
id: CHEBI:1428
name: 3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
is_a: CHEBI:36683
is_a: CHEBI:46809

[Term]
id: CHEBI:41400
name: ethyl \{(1S)-5-amino-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl\}carbamate
is_a: CHEBI:46809
is_a: CHEBI:46940

[Term]
id: CHEBI:46810
name: 1,3,4-oxadiazole
synonym: "1,3,4-oxadiazoles" RELATED [ChEBI:]
is_a: CHEBI:46685

[Term]
id: CHEBI:44722
name: 2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole
def: "A 1,3,4-oxadiazole that has formula C9H14N2O6." []
synonym: "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE" RELATED [PDBeChem:]
synonym: "(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H14N2O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCSFWJQLIPWUFZ-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:46810

[Term]
id: CHEBI:963
name: 2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole
def: "A 1,3,4-oxadiazole that has formula C13H9ClN2OS." []
synonym: "2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole" EXACT [ChEBI:]
synonym: "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole" RELATED [KEGG COMPOUND:]
synonym: "C13H9ClN2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYYQPKTVZBOSKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:36683
is_a: CHEBI:46810

[Term]
id: CHEBI:45879
name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
is_a: CHEBI:46810

[Term]
id: CHEBI:40187
name: 5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl\}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
is_a: CHEBI:46810
is_a: CHEBI:38785
is_a: CHEBI:37143
is_a: CHEBI:37142

[Term]
id: CHEBI:46815
name: 1,2,5-oxadiazole
synonym: "1,2,5-oxadiazoles" RELATED [ChEBI:]
is_a: CHEBI:46685

[Term]
id: CHEBI:46808
name: oxadiazolidine
synonym: "oxadiazolidines" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:46926
name: dioxanes
is_a: CHEBI:25693
is_a: CHEBI:38104

[Term]
id: CHEBI:46949
name: thiadiazepane
synonym: "thiadiazepanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46952
name: oxazinane
synonym: "oxazinanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:38785
name: morpholines
def: "Any compound containing morpholine as part of its structure." []
is_a: CHEBI:46952

[Term]
id: CHEBI:36583
name: 4-(dioxo-lambda(6)-sulfanyl)morpholine
def: "A morpholine that has formula C4H9NO3S." []
synonym: "4-(dioxo-lambda(6)-sulfanyl)morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(dioxidosulfanyl)morpholine" RELATED [ChEBI:]
synonym: "C4H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)(=O)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJGSPQGOMONRFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:45701
name: morpholin-4-ylsulfonyl group
alt_id: CHEBI:45697
alt_id: CHEBI:36582
synonym: "N-SULFONYLMORPHOLINE" RELATED [PDBeChem:]
synonym: "morpholin-4-ylsulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-SULPHONYLMORPHOLINE" RELATED [PDBeChem:]
synonym: "C4H8NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:8357
name: pramocaine
def: "A morpholine that has formula C17H27NO3." []
synonym: "4-[3-(4-butoxyphenoxy)propyl]morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-butoxyphenyl gamma-morpholinopropyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "Pramocaine" EXACT [KEGG COMPOUND:]
synonym: "Pramoxine" RELATED [KEGG COMPOUND:]
synonym: "proxazocain" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-morpholinopropyl 4-n-butoxyphenyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "pramocainum" RELATED [ChemIDplus:]
synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOc1ccc(OCCCN2CCOCC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQKXQSGTHWVTAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:38827
name: 11-(perfluorohexyl)undecyl dimorpholinophosphinate
def: "A phosphinamidate that has formula C25H38F13O4N2P." []
synonym: "(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:]
synonym: "Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester" RELATED [ChemIDplus:]
synonym: "12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6H11DMP" RELATED [ChEBI:]
synonym: "C25H38F13O4N2P" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NENILPRVDJSLAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:39407
is_a: CHEBI:38785

[Term]
id: CHEBI:38790
name: 11-(perfluorooctyl)undecyl dimorpholinophosphinate
def: "A phosphinamidate that has formula C27H38F17N2O4P." []
synonym: "F8H11DMP" RELATED [ChEBI:]
synonym: "12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphinic acid, di-4-morpholinyl-, 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl ester" RELATED [ChemIDplus:]
synonym: "(11-(F-Octyl)undecyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:]
synonym: "C27H38F17N2O4P" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIGZHCRJKAFRED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:39407
is_a: CHEBI:38785

[Term]
id: CHEBI:38840
name: 2-(perfluorohexyl)ethyl dimorpholinophosphinate
def: "A phosphinamidate that has formula C16H20F13O4N2P." []
synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester" RELATED [ChemIDplus:]
synonym: "F6H2DMP" RELATED [ChEBI:]
synonym: "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-(F-Hexyl)ethyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:]
synonym: "C16H20F13O4N2P" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYWNYBRHKQPGRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:39407
is_a: CHEBI:38785

[Term]
id: CHEBI:38841
name: 2-(perfluorooctyl)ethyl dimorpholinophosphinate
def: "A phosphinamidate that has formula C18H20F17N2O4P." []
synonym: "(2-(F-Octyl)ethyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:]
synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester" RELATED [ChemIDplus:]
synonym: "F8H2DMP" RELATED [ChEBI:]
synonym: "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [ChEBI:]
synonym: "C18H20F17N2O4P" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAEOSTPXSODLJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:39407
is_a: CHEBI:38785

[Term]
id: CHEBI:39010
name: MES
is_a: CHEBI:38785

[Term]
id: CHEBI:39408
name: 2-(N-morpholiniumyl)ethanesulfonate
alt_id: CHEBI:39008
alt_id: CHEBI:44084
alt_id: CHEBI:39009
def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." []
synonym: "2-morpholin-4-ium-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(morpholin-4-ium-4-yl)ethanesulfonate" RELATED [IUPAC:]
synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:]
synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_conjugate_acid_of CHEBI:39006
is_a: CHEBI:39010

[Term]
id: CHEBI:39074
name: MOPS
is_a: CHEBI:38785

[Term]
id: CHEBI:39075
name: 3-(N-morpholino)propanesulfonate
def: "A MOPS that has formula C7H14NO4S." []
synonym: "3-morpholin-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39074
relationship: is_conjugate_base_of CHEBI:44115
relationship: is_conjugate_base_of CHEBI:39076

[Term]
id: CHEBI:39076
name: 3-(N-morpholiniumyl)propanesulfonate
def: "A MOPS that has formula C7H15NO4S." []
synonym: "3-morpholin-4-ium-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCCS([O-])(=O)=O)CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39074
relationship: is_conjugate_acid_of CHEBI:39075

[Term]
id: CHEBI:49668
name: gefitinib
alt_id: CHEBI:38917
alt_id: CHEBI:49667
def: "A quinazoline that has formula C22H24ClFN4O3." []
synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine" RELATED [ChemIDplus:]
synonym: "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline" RELATED [ChemIDplus:]
synonym: "Gefitinib" EXACT [ChemIDplus:]
synonym: "Iressa" RELATED [ChemIDplus:]
synonym: "ZD 1839" RELATED [ChemIDplus:]
synonym: "C22H24ClFN4O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGALLCVXEZPNRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530
is_a: CHEBI:38785

[Term]
id: CHEBI:39084
name: linkable gefitinib analogue
def: "An analogue of gefitinib in which the morpholino group is replaced by NH2." []
synonym: "6-(3-aminopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18ClFN4O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJCUTMPLJMWBTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:43783
name: 2-morpholin-4-yl-7-phenyl-4H-chromen-4-one
is_a: CHEBI:23238
is_a: CHEBI:38785

[Term]
id: CHEBI:40211
name: 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one
is_a: CHEBI:46985
is_a: CHEBI:38785
is_a: CHEBI:35716

[Term]
id: CHEBI:46101
name: 5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine
is_a: CHEBI:38530
is_a: CHEBI:38785

[Term]
id: CHEBI:42272
name: 2-morpholin-4-ylethylamine
is_a: CHEBI:38785

[Term]
id: CHEBI:45393
name: rifamycin CGP 4832
is_a: CHEBI:38163
is_a: CHEBI:38785

[Term]
id: CHEBI:50148
name: fenpropimorph
def: "A morpholine that has formula C20H33NO." []
synonym: "Mistral" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Corbel" RELATED BRAND_NAME [ChemIDplus:]
synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [NIST Chemistry WebBook:]
synonym: "4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:50145
name: cis-fenpropimorph
def: "A fenpropimorph that has formula C20H33NO." []
synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:]
synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" RELATED [ChemIDplus:]
synonym: "fenpropimorph" RELATED [ChemIDplus:]
synonym: "fenpropimorph cis-form" RELATED [ChemIDplus:]
synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:]
synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:]
synonym: "fenpropimorphe" RELATED [ChemIDplus:]
synonym: "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-ALOPSCKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50148

[Term]
id: CHEBI:50146
name: (S)-cis-fenpropimorph
def: "A cis-fenpropimorph that has formula C20H33NO." []
synonym: "(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-YESZJQIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50145

[Term]
id: CHEBI:50147
name: (R)-cis-fenpropimorph
def: "A cis-fenpropimorph that has formula C20H33NO." []
synonym: "(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-ZACQAIPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50145

[Term]
id: CHEBI:50149
name: trans-fenpropimorph
synonym: "rel-(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50148

[Term]
id: CHEBI:50150
name: (2R,6R)-fenpropimorph
def: "A trans-fenpropimorph that has formula C20H33NO." []
synonym: "(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [ChEBI:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-YJEKIOLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50149

[Term]
id: CHEBI:50153
name: (2S,6S)-fenpropimorph
def: "A trans-fenpropimorph that has formula C20H33NO." []
synonym: "(2S,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-BSOSBYQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50149

[Term]
id: CHEBI:52095
name: morpholine N-oxide
synonym: "morpholine N-oxides" RELATED [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:38785

[Term]
id: CHEBI:52093
name: N-methylmorpholine N-oxide
def: "A morpholine N-oxide that has formula C5H11NO2." []
synonym: "4-Methylmorpholine N-oxide" RELATED [ChemIDplus:]
synonym: "4-Methylmorpholine-4-oxide" RELATED [ChEBI:]
synonym: "N-Methylmorpholine 4-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "NMO" RELATED [SUBMITTER:]
synonym: "N-Methylmorpholine oxide" RELATED [NIST Chemistry WebBook:]
synonym: "4-methylmorpholine 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN1(=O)CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFTLOKWAGJYHHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52095

[Term]
id: CHEBI:52110
name: DND-167 dye
def: "A morpholine that has formula C24H28N2O2." []
synonym: "LysoSensor Blue DND-167" RELATED [ChEBI:]
synonym: "4,4'-(anthracene-9,10-diyldimethanediyl)dimorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLLFXWZDQHOGLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:55482
name: 4-(2-nitrobutyl)morpholine
def: "Morpholine substituted at nitrogen by a 2-nitrobutyl group." []
synonym: "N-(2-Nitrobutyl)morpholine" RELATED [ChemIDplus:]
synonym: "4-(2-nitrobutyl)-morpholine" RELATED [ChEBI:]
synonym: "4-(2-nitrobutyl)morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQHVWDKJTDUZRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:55483
name: 4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine
def: "A bismorpholine compound consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane." []
synonym: "4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)bismorpholine" RELATED [ChemIDplus:]
synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)-bis morpholine" RELATED [ChEBI:]
synonym: "4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine" RELATED [ChemIDplus:]
synonym: "C13H25N3O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPGDDCOXMUFUCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785
is_a: CHEBI:35716

[Term]
id: CHEBI:59053
name: N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide
def: "A carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents." []
synonym: "1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide" RELATED [ChemIDplus:]
synonym: "N-cyclohexyl-N'-(2-morpholin-4-ylethyl)methanediimine" RELATED [ChEBI:]
synonym: "1-Cmec" RELATED [ChemIDplus:]
synonym: "N-cyclohexyl-N'-[2-(morpholin-4-yl)ethyl]carbodiimide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMCT" RELATED [SUBMITTER:]
synonym: "C13H23N3O" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)N=C=NCCN1CCOCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNPOFXIBHOVFFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53091
is_a: CHEBI:38785

[Term]
id: CHEBI:599440
name: amorolfine
alt_id: CHEBI:31779
def: "A morpholine derivative which is used topically as an antifungal agent; inhibits the action of squalene monooxygenase, D14 reductase and D7-D8 isomerase. Also the active ingredient in nail lacquer." []
synonym: "amorolfinum" RELATED INN [ChemIDplus:]
synonym: "meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChEBI:]
synonym: "amorolfine" RELATED INN [KEGG DRUG:]
synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:]
synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "amorolfina" RELATED INN [ChemIDplus:]
synonym: "(+-)-cis-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChemIDplus:]
synonym: "C21H35NO" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQHLMHIZUIDKOO-AYHJJNSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38785

[Term]
id: CHEBI:61399
name: canertinib
def: "A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position." []
synonym: "canertinib" RELATED INN [ChemIDplus:]
synonym: "CI-1033" RELATED [ChEBI:]
synonym: "N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H25ClFN5O3" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMZCMEYTWSXEPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38785

[Term]
id: CHEBI:44827
name: (4S,5R,6S)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol
is_a: CHEBI:46952

[Term]
id: CHEBI:46954
name: thiazinane
synonym: "thiazinanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:36393
name: thiomorpholines
is_a: CHEBI:46954

[Term]
id: CHEBI:46986
name: azepanes
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:45941
name: 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct
is_a: CHEBI:38669
is_a: CHEBI:46986

[Term]
id: CHEBI:46942
name: oxanes
synonym: "tetrahydropyrans" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:47918
name: diazepine
synonym: "diazepines" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:41292
name: 1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one
is_a: CHEBI:47918
is_a: CHEBI:21731

[Term]
id: CHEBI:59071
name: homofenazine
def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position." []
synonym: "Homofenazina" RELATED [ChemIDplus:]
synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol" RELATED [ChemIDplus:]
synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepin-1-ethanol" RELATED [ChemIDplus:]
synonym: "Homofenazinum" RELATED [ChemIDplus:]
synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1,4-diazepan-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "homofenazine" RELATED INN [ChemIDplus:]
synonym: "C23H28F3N3OS" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOHNHQLZFYCAEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093
is_a: CHEBI:37143
is_a: CHEBI:47918

[Term]
id: CHEBI:48101
name: selenazole
synonym: "selenazoles" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:48102

[Term]
id: CHEBI:48105
name: azepine
synonym: "azepines" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:48224
name: thiolane
synonym: "thiolanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:48865
name: thiadiazolidine
synonym: "thiadiazolidines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:50990
name: thiazolidenediones
is_a: CHEBI:48865

[Term]
id: CHEBI:8228
name: pioglitazone
def: "A thiazolidenedione that has formula C19H20N2O3S." []
synonym: "5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "pioglitazona" RELATED INN [ChemIDplus:]
synonym: "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:]
synonym: "pioglitazonum" RELATED INN [ChemIDplus:]
synonym: "pioglitazone" RELATED INN [ChemIDplus:]
synonym: "Pioglitazone" EXACT [KEGG COMPOUND:]
synonym: "C19H20N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50990

[Term]
id: CHEBI:50991
name: thiazolidenedione
synonym: "thiazolidenedione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50990

[Term]
id: CHEBI:50992
name: 1,3-thiazolidine-2,4-dione
def: "A thiazolidenedione that has formula C3H3NO2S." []
synonym: "2,4-dioxothiazolidine" RELATED [ChemIDplus:]
synonym: "2,4-thiazolidinedione" RELATED [NIST Chemistry WebBook:]
synonym: "2,4(3H,5H)-thiazoledione" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CSC(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOBPZXTWZATXDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50991

[Term]
id: CHEBI:50993
name: 1,3-thiazolidine-2,5-dione
def: "A thiazolidenedione that has formula C3H3NO2S." []
synonym: "1,3-thiazolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CNC(=O)S1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=STHGEDCARBQXMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50991

[Term]
id: CHEBI:48893
name: thiazepine
synonym: "thiazepines" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48897
name: thiazepane
synonym: "thiazepanes" RELATED [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48898
name: oxadiazane
synonym: "oxadiazanes" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:48901
name: thiazoles
is_a: CHEBI:25693
is_a: CHEBI:38179
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:38418
name: 1,3-thiazole
alt_id: CHEBI:38417
alt_id: CHEBI:26949
synonym: "1,3-thiazoles" RELATED [ChEBI:]
is_a: CHEBI:48901

[Term]
id: CHEBI:22990
name: camalexin
def: "An indole phytoalexin that has formula C11H8N2S." []
synonym: "3-(1,3-thiazol-2-yl)-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2S" RELATED FORMULA [ChEBI:]
synonym: "[H]n1cc(-c2nccs2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYODIJVWGPRBGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24797
is_a: CHEBI:38418

[Term]
id: CHEBI:48879
name: bi-1,3-thiazole
synonym: "bi-1,3-thiazoles" RELATED [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:38418

[Term]
id: CHEBI:45777
name: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one
is_a: CHEBI:37143
is_a: CHEBI:38418

[Term]
id: CHEBI:45987
name: 2,3,4-trimethyl-1,3-thiazol-3-ium
is_a: CHEBI:38418

[Term]
id: CHEBI:46092
name: 2-[(1R)-1-methylpropyl]-1,3-thiazole
is_a: CHEBI:38418

[Term]
id: CHEBI:39753
name: 4-methyl-1,3-thiazol-2-amine
is_a: CHEBI:38418

[Term]
id: CHEBI:39750
name: 2-amino-5-methyl-1,3-thiazole
is_a: CHEBI:38418

[Term]
id: CHEBI:40782
name: 1,3-thiazol-2-amine
is_a: CHEBI:38418

[Term]
id: CHEBI:40889
name: 4,5-dihydro-1,3-thiazol-2-amine
is_a: CHEBI:38418

[Term]
id: CHEBI:39187
name: 2-chlorothiazole
def: "A 1,3-thiazole that has formula C3H2ClNS." []
synonym: "2-chloro-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chlorothiazole" EXACT [ChemIDplus:]
synonym: "C3H2ClNS" RELATED FORMULA [ChEBI:]
synonym: "Clc1nccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLEYVGWAORGTIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:36683

[Term]
id: CHEBI:46140
name: 3,4,5-trimethyl-1,3-thiazole
is_a: CHEBI:38418

[Term]
id: CHEBI:42287
name: 3,4-dimethyl-1,3-thiazolium
is_a: CHEBI:38418

[Term]
id: CHEBI:39920
name: 3-methyl-1,3-thiazolium
is_a: CHEBI:38418

[Term]
id: CHEBI:42432
name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
is_a: CHEBI:46733
is_a: CHEBI:38418

[Term]
id: CHEBI:41225
name: \{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl\}(4-methoxyphenyl)methanone
is_a: CHEBI:38418

[Term]
id: CHEBI:44799
name: (4-\{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl\}-1,3-thiazol-2-yl)methanol
is_a: CHEBI:38530
is_a: CHEBI:38418

[Term]
id: CHEBI:47267
name: 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:38418

[Term]
id: CHEBI:17957
name: 5-(2-hydroxyethyl)-4-methylthiazole
alt_id: CHEBI:12021
alt_id: CHEBI:46320
alt_id: CHEBI:12086
alt_id: CHEBI:20522
alt_id: CHEBI:12022
alt_id: CHEBI:2011
def: "A 1,3-thiazole that has formula C6H9NOS." []
synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [ChEBI:]
synonym: "5-(2-Hydroxyethyl)-4-methylthiazole" EXACT [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:]
synonym: "C6H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncsc1CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418

[Term]
id: CHEBI:35626
name: 4-methylthiazole
def: "A 1,3-thiazole that has formula C4H5NS." []
synonym: "4-methyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NS" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cscn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38418

[Term]
id: CHEBI:48902
name: 1,2-thiazole
synonym: "1,2-thiazoles" RELATED [ChEBI:]
synonym: "isothiazoles" RELATED [ChEBI:]
is_a: CHEBI:48901

[Term]
id: CHEBI:50590
name: siloles
is_a: CHEBI:25693

[Term]
id: CHEBI:51261
name: triazolines
def: "Molecules containing a triazoline skeleton." []
is_a: CHEBI:25693

[Term]
id: CHEBI:51260
name: triazoline
synonym: "C2H5N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51261

[Term]
id: CHEBI:51258
name: 1,2,3-triazoline
def: "A member of the 1,2,3-triazolines that has formula C2H5N3." []
synonym: "4,5-dihydro-1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N3" RELATED FORMULA [ChEBI:]
synonym: "C1CN=NN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBLQGXFTPLQBTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51260
is_a: CHEBI:59929

[Term]
id: CHEBI:51259
name: 1,2,4-triazoline
def: "A member of the 1,2,4-triazolines that has formula C2H5N3." []
synonym: "2,3-dihydro-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N3" RELATED FORMULA [ChEBI:]
synonym: "C1NNC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRLFRFTXXMZSND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51260
is_a: CHEBI:59926

[Term]
id: CHEBI:59926
name: 1,2,4-triazolines
def: "Compounds with a 1,2,4-triazoline skeleton." []
is_a: CHEBI:51261

[Term]
id: CHEBI:59929
name: 1,2,3-triazolines
def: "Compounds with a 1,2,3-triazoline skeleton." []
is_a: CHEBI:51261

[Term]
id: CHEBI:51262
name: triazolidines
def: "Molecules containing a triazolidine skeleton." []
is_a: CHEBI:25693

[Term]
id: CHEBI:51263
name: triazolidine
synonym: "C2H7N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51262

[Term]
id: CHEBI:51264
name: 1,2,3-triazolidine
def: "A member of the 1,2,3-triazolidines that has formula C2H7N3." []
synonym: "1,2,3-triazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNNN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUZJJNBYJDFQHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51263
is_a: CHEBI:59932

[Term]
id: CHEBI:51265
name: 1,2,4-triazolidine
synonym: "C1NCNN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNBQDDAKLKODPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51263
is_a: CHEBI:59931

[Term]
id: CHEBI:59931
name: 1,2,4-triazolidines
def: "Compounds with a 1,2,4-triazolidine skeleton." []
is_a: CHEBI:51262

[Term]
id: CHEBI:59932
name: 1,2,3-triazolidines
def: "Compounds with a 1,2,3-triazolidine skeleton." []
is_a: CHEBI:51262

[Term]
id: CHEBI:51627
name: diazirines
def: "Monocyclic compounds containing a diazirine ring." []
is_a: CHEBI:25693

[Term]
id: CHEBI:51652
name: dithianes
def: "Compounds containing a dithiane skeleton" []
is_a: CHEBI:25693

[Term]
id: CHEBI:16912
name: trans-1,2-dithiane-4,5-diol
alt_id: CHEBI:7834
alt_id: CHEBI:14715
synonym: "rel-(4R,5R)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dithiane-4,5-diol" EXACT [ChemIDplus:]
synonym: "trans-4,5-dihydroxy-1,2-dithiane" RELATED [ChemIDplus:]
synonym: "Oxidized dithiothreitol" RELATED [KEGG COMPOUND:]
synonym: "oxidized dithiothreitol" RELATED [UniProt:]
synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:35489
is_a: CHEBI:51652

[Term]
id: CHEBI:42147
name: (4R,5R)-1,2-dithiane-4,5-diol
alt_id: CHEBI:42144
alt_id: CHEBI:32884
def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." []
synonym: "DITHIANE DIOL" RELATED [PDBeChem:]
synonym: "(4R,5R)-1,2-dithiane-4,5-diol" EXACT [IUPAC:]
synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CSSC[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16912

[Term]
id: CHEBI:41837
name: (4S,5S)-1,2-dithiane-4,5-diol
alt_id: CHEBI:41830
alt_id: CHEBI:32883
def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." []
synonym: "(4S,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16912

[Term]
id: CHEBI:53123
name: diazoline
def: "An five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond." []
synonym: "diazolines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:53095
name: imidazolines
def: "Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position." []
is_a: CHEBI:53123

[Term]
id: CHEBI:53094
name: imidazoline
def: "An imidazoline compound having the double bond at the 2-position." []
synonym: "4,5-Dihydro-1H-imidazole" RELATED [ChemIDplus:]
synonym: "4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Imidazoline" RELATED [ChemIDplus:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C1CN=CN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTNDZQHUAFNZQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53095

[Term]
id: CHEBI:2788
name: apraclonidine
def: "An imidazoline compound having a 4-amino-2,6-dichloroanilino group at the 2-position." []
synonym: "apraclonidine" RELATED INN [KEGG DRUG:]
synonym: "apraclonidinum" RELATED INN [DrugBank:]
synonym: "4-Aminoclonidine" RELATED [ChemIDplus:]
synonym: "apraclonidina" RELATED INN [DrugBank:]
synonym: "2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10Cl2N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53095
is_a: CHEBI:36683

[Term]
id: CHEBI:28674
name: tetrahydrozoline
alt_id: CHEBI:9491
alt_id: CHEBI:26927
def: "An imidazoline that has formula C13H16N2." []
synonym: "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole" RELATED [NIST Chemistry WebBook:]
synonym: "Tetryzoline" RELATED [KEGG COMPOUND:]
synonym: "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline" RELATED [NIST Chemistry WebBook:]
synonym: "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole" RELATED [KEGG COMPOUND:]
synonym: "Tetrahydrozoline" EXACT [KEGG COMPOUND:]
synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CC(C2=NCCN2)c2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYJAVTDNIXVSPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53095

[Term]
id: CHEBI:27171
name: organic heterobicyclic compound
synonym: "organic heterobicyclic compounds" RELATED [ChEBI:]
synonym: "heterobicyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:33672

[Term]
id: CHEBI:35259
name: benzofurans
alt_id: CHEBI:22721
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:38830
name: 1-benzofurans
is_a: CHEBI:35259

[Term]
id: CHEBI:38475
name: 2,2-dimethyl-2,3-dihydrobenzofuran
def: "A 1-benzofuran that has formula C10H12O." []
synonym: "2,3-Dihydro-2,2-dimethylbenzofuran" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)Cc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJMGZPCKYHBCKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:38474
name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol
def: "A 1-benzofuran that has formula C10H12O2." []
synonym: "Carbofuran 7-phenol" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydro-2,2-dimethyl-7-hydroxybenzofuran" RELATED [ChemIDplus:]
synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranol" RELATED [ChemIDplus:]
synonym: "Carbofuran phenol" RELATED [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)Cc2cccc(O)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJGPNUBJBMCRQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:27779
name: griseofulvin
alt_id: CHEBI:5546
alt_id: CHEBI:24429
def: "Antibiotic produced by Penicillium griseofulvum." []
synonym: "(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fulcin" RELATED BRAND_NAME [DrugBank:]
synonym: "Grisovin" RELATED BRAND_NAME [DrugBank:]
synonym: "Likuden" RELATED BRAND_NAME [DrugBank:]
synonym: "griseofulvina" RELATED INN [ChemIDplus:]
synonym: "griseofulvinum" RELATED INN [ChemIDplus:]
synonym: "Fulvicin" RELATED BRAND_NAME [DrugBank:]
synonym: "amudane" RELATED [NIST Chemistry WebBook:]
synonym: "Grifulvin" RELATED BRAND_NAME [DrugBank:]
synonym: "(+)-griseofulvin" RELATED [NIST Chemistry WebBook:]
synonym: "griseofulvine" RELATED INN [ChemIDplus:]
synonym: "Grysio" RELATED BRAND_NAME [DrugBank:]
synonym: "Curling factor" RELATED BRAND_NAME [DrugBank:]
synonym: "Lamoryl" RELATED BRAND_NAME [DrugBank:]
synonym: "Poncyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Sporostatin" RELATED BRAND_NAME [DrugBank:]
synonym: "Spirofulvin" RELATED BRAND_NAME [DrugBank:]
synonym: "Grisactin" RELATED BRAND_NAME [DrugBank:]
synonym: "griseofulvin" RELATED INN [KEGG DRUG:]
synonym: "Griseofulvin" EXACT [KEGG COMPOUND:]
synonym: "C17H17ClO6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:38830
is_a: CHEBI:37948

[Term]
id: CHEBI:9355
name: sulfuretin
synonym: "Sulfuretin" EXACT [KEGG COMPOUND:]
synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one" RELATED [ChemIDplus:]
synonym: "Oc1ccc2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGNXWPVNPFAADO-NSIKDUERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:2543
name: albafuran A
is_a: CHEBI:38830

[Term]
id: CHEBI:2544
name: albanol A
is_a: CHEBI:38164
is_a: CHEBI:38830

[Term]
id: CHEBI:34559
name: benzarone
is_a: CHEBI:38830

[Term]
id: CHEBI:7017
name: mulberrofuran A
is_a: CHEBI:38830

[Term]
id: CHEBI:7018
name: mulberrofuran C
is_a: CHEBI:38830

[Term]
id: CHEBI:8998
name: sainfuran
is_a: CHEBI:38830

[Term]
id: CHEBI:9980
name: vignafuran
is_a: CHEBI:38830

[Term]
id: CHEBI:2663
name: amiodarone
def: "An organoiodine compound that has formula C25H29I2NO3." []
synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" RELATED [ChemIDplus:]
synonym: "Amiodarone" EXACT [KEGG COMPOUND:]
synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" RELATED [ChemIDplus:]
synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" RELATED [ChemIDplus:]
synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H29I2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
is_a: CHEBI:37142

[Term]
id: CHEBI:18149
name: aureusidin
alt_id: CHEBI:2926
alt_id: CHEBI:13867
def: "A 1-benzofuran having hydroxy substituents at the positions 4 and 6 as well as oxo and 3,4-dihydroxybenzylidene groups at positions 3 and 2 respectively." []
synonym: "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aureusidin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830
relationship: is_conjugate_acid_of CHEBI:58393

[Term]
id: CHEBI:47964
name: aurone
is_a: CHEBI:38830

[Term]
id: CHEBI:47414
name: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone
is_a: CHEBI:37141

[Term]
id: CHEBI:50542
name: menthofuran
def: "A 1-benzofuran that has formula C10H14O." []
synonym: "3,9-epoxy-p-mentha-3,8-diene" RELATED [NIST Chemistry WebBook:]
synonym: "4,5,6,7-tetrahydro-3,6-dimethylcoumarone" RELATED [ChemIDplus:]
synonym: "3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:6750
name: (+)-menthofuran
def: "A menthofuran that has formula C10H14O." []
synonym: "Menthofuran" RELATED [KEGG COMPOUND:]
synonym: "(6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-3,9-epoxy-p-mentha-3,8-diene" RELATED [ChemIDplus:]
synonym: "(R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50542

[Term]
id: CHEBI:50544
name: (-)-menthofuran
def: "A menthofuran that has formula C10H14O." []
synonym: "(6S)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50542

[Term]
id: CHEBI:50659
name: dronedarone
def: "A 1-benzofuran that has formula C31H44N2O5S." []
synonym: "SR 33589" RELATED [ChemIDplus:]
synonym: "Multaq" RELATED BRAND_NAME [ChemIDplus:]
synonym: "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide" RELATED [ChemIDplus:]
synonym: "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide" RELATED [ChemIDplus:]
synonym: "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "SR 33589B" RELATED [ChemIDplus:]
synonym: "dronedarone" RELATED INN [KEGG DRUG:]
synonym: "C31H44N2O5S" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:52080
name: fura red
def: "A 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively." []
synonym: "(acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(5-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}-2-[(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]-1-benzofuran-6-yl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C41H44N4O20S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H44N4O20S/c1-23-6-7-31(44(15-36(50)61-19-57-24(2)46)16-37(51)62-20-58-25(3)47)34(10-23)55-8-9-56-35-12-28-11-29(13-30-40(54)43-41(66)42-30)65-33(28)14-32(35)45(17-38(52)63-21-59-26(4)48)18-39(53)64-22-60-27(5)49/h6-7,10-14H,8-9,15-22H2,1-5H3,(H2,42,43,54,66)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCEXQZRGUKALLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38830

[Term]
id: CHEBI:38831
name: 2-benzofurans
is_a: CHEBI:35259

[Term]
id: CHEBI:37915
name: fluoran
def: "A 2-benzofuran that has formula C20H12O3." []
synonym: "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoran" EXACT [ChemIDplus:]
synonym: "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one" RELATED [ChemIDplus:]
synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:]
synonym: "C20H12O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWQHNLCNFPYBCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948
is_a: CHEBI:38831
is_a: CHEBI:38835

[Term]
id: CHEBI:31624
name: fluorescein
alt_id: CHEBI:606590
def: "A highly fluorescent dye, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy." []
synonym: "3,6-fluorandiol" RELATED [ChemIDplus:]
synonym: "resorcinolphthalein" RELATED [ChemIDplus:]
synonym: "3',6'-dihydroxyfluoran" RELATED [ChemIDplus:]
synonym: "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one" RELATED [ChemIDplus:]
synonym: "3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone" RELATED [ChemIDplus:]
synonym: "Fluoreszein" RELATED [ChEBI:]
synonym: "fluoresceine" RELATED [ChemIDplus:]
synonym: "C20H12O5" RELATED FORMULA [KEGG DRUG:]
synonym: "C20H12O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNBHRKFJIUUOQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:37926
name: fluorescein isothiocyanate
synonym: "Fluoreszeinisothiocyanat" RELATED [ChEBI:]
synonym: "3',6'-dihydroxy-4-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',6'-Dihydroxy-5(or 6)-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one" RELATED [ChemIDplus:]
synonym: "FITC" RELATED [ChemIDplus:]
synonym: "fluorescein isothiocyanate" EXACT [ChemIDplus:]
is_a: CHEBI:37948

[Term]
id: CHEBI:37918
name: fluorescein 5-isothiocyanate
def: "The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques." []
synonym: "fluorescein isothiocyanate isomer 1" RELATED [ChEBI:]
synonym: "3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:]
synonym: "fluorescein-5-isothiocyanate" RELATED [ChemIDplus:]
synonym: "3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "FITC isomer 1" RELATED [ChEBI:]
synonym: "2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid" RELATED [ChemIDplus:]
synonym: "5-isothiocyanatofluorescein" RELATED [ChEBI:]
synonym: "5-FITC" RELATED [ChEBI:]
synonym: "F5ITC" RELATED [ChEBI:]
synonym: "Fluoreszein-5-isothiocyanat" RELATED [ChEBI:]
synonym: "Fluorescein-5-isothiocyanat" RELATED [ChEBI:]
synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHMNJMPURVTYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37926

[Term]
id: CHEBI:37928
name: fluorescein 6-isothiocyanate
def: "A fluorescein isothiocyanate that has formula C21H11NO5S." []
synonym: "6-FITC" RELATED [ChEBI:]
synonym: "F6ITC" RELATED [ChEBI:]
synonym: "3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTQFZXYECNSNNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37926

[Term]
id: CHEBI:39078
name: bromoeosin
def: "An organobromine compound that has formula C20H8Br4O5." []
synonym: "Solvent Red 43" RELATED [ChemIDplus:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-" RELATED [ChemIDplus:]
synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D & C Red no. 21" RELATED [ChemIDplus:]
synonym: "Japan Red 223" RELATED [ChemIDplus:]
synonym: "2',4',5',7'-Tetrabromofluorescein" RELATED [ChemIDplus:]
synonym: "C20H8Br4O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBZJJPROPLPMSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141

[Term]
id: CHEBI:52653
name: 6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester
def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." []
synonym: "5(6)-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester" RELATED [ChEBI:]
synonym: "1-{[(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-HEX SE" RELATED [ChEBI:]
synonym: "C25H9Cl6NO9" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C22OC(=O)c3c(Cl)cc(C(=O)ON4C(=O)CCC4=O)c(Cl)c23)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h3-5,35-36H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBCLKGGWJLQAIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:52654
name: 6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein
def: "A fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position." []
synonym: "4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-JOE" RELATED [ChEBI:]
synonym: "C23H14Cl2O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-5-8(21(28)29)3-4-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDLISIVVYLGCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:52658
name: 6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester
def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." []
synonym: "1-{[(2',4,7,7'-tetrachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-TET" RELATED [ChEBI:]
synonym: "5(6)-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester" RELATED [ChEBI:]
synonym: "C25H11Cl4NO9" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVLHHJGFWORTSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:52689
name: 2',7'-bis-(2-carboxyethyl)carboxyfluorescein
def: "A carboxyfluorescein compound having two (2-carboxyethyl) substituents at the 2'- and 7'-positions on the xanthene portion." []
synonym: "2',7'-bis-(2-carboxyethyl)carboxyfluoresceins" RELATED [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52690
name: 2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein
def: "A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position." []
synonym: "4-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H20O11" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(15-4-1-14(26(34)35)9-16(15)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPJWCCYXUYHUIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52689

[Term]
id: CHEBI:52691
name: 2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein
def: "A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position." []
synonym: "2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H20O11" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKROGDOAOXDINY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52689

[Term]
id: CHEBI:52707
name: carboxynaphthofluorescein
def: "A naphthofluorescein compound having a carboxy substituent in an unspecified position." []
synonym: "carboxynaphthofluoresceins" RELATED [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52708
name: 5-carboxynaphthofluorescein
def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 5-position." []
synonym: "4-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H16O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(21-6-3-16(28(32)33)13-24(21)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQVIDJJOHLALHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52707

[Term]
id: CHEBI:52709
name: 6-carboxynaphthofluorescein
def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position." []
synonym: "2-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H16O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(24-13-16(28(32)33)3-6-21(24)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWSNLYPKRXALAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52707

[Term]
id: CHEBI:44777
name: oregon green 488
def: "A xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position." []
synonym: "oregon green 488 carboxylate" RELATED [DrugBank:]
synonym: "4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H10F2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRJCLSQFZSHLRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51903
name: calcein
def: "A xanthene dye that has formula C30H26N2O13." []
synonym: "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein" RELATED [ChemIDplus:]
synonym: "oftasceine" RELATED INN [WHO MedNet:]
synonym: "oftasceine" RELATED INN [WHO MedNet:]
synonym: "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein" RELATED [ChemIDplus:]
synonym: "oftasceina" RELATED INN [WHO MedNet:]
synonym: "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)" RELATED [ChemIDplus:]
synonym: "2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oftasceinum" RELATED INN [WHO MedNet:]
synonym: "C30H26N2O13" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEGAKNSWVGKMLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51596
name: 2',7'-dichlorofluorescein
def: "A 2-benzofuran that has formula C20H10Cl2O5." []
synonym: "2',7'-dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorescein 27" RELATED [ChEBI:]
synonym: "C20H10Cl2O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFNKZQNIXUFLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38831

[Term]
id: CHEBI:569624
name: papulacandin B
def: "A carbohydrate-containing antibiotic from papularia sphaerosperma; inhibits growth of Candida albicans." []
synonym: "(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C47H64O17" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CC\\C=C\\C=C(/C)C(O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C\\C=C\\C(O)CC)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJLFRJFJTPPIOK-DOERTBJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:38831
is_a: CHEBI:37948
is_a: CHEBI:23007

[Term]
id: CHEBI:55372
name: isobenzofuranone
def: "A 2-benzofuran containing one or more oxo groups." []
synonym: "isobenzofuranones" RELATED [ChEBI:]
is_a: CHEBI:35259

[Term]
id: CHEBI:22727
name: benzopyran
synonym: "benzopyrans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:38443
name: 1-benzopyran
synonym: "1-benzopyrans" RELATED [ChEBI:]
is_a: CHEBI:22727

[Term]
id: CHEBI:23232
name: chromenes
is_a: CHEBI:38443

[Term]
id: CHEBI:8368
name: precocene I
def: "A chromene that has formula C12H14O2." []
synonym: "Precocene I" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-2H-chromen-7-yl methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "7-methoxy-2,2-dimethylchromene" RELATED [NIST Chemistry WebBook:]
synonym: "PRICOCENE I" RELATED [ChemIDplus:]
synonym: "6-demethoxyageratochromene" RELATED [ChemIDplus:]
synonym: "2,2-dimethyl-7-methoxy-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:]
synonym: "Precocene 1" RELATED [KEGG COMPOUND:]
synonym: "7-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2C=CC(C)(C)Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPTJXGLQLVPIGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:35606
name: precocene II
alt_id: CHEBI:8369
alt_id: CHEBI:35587
def: "A chromene that has formula C13H16O3." []
synonym: "PRICOCENE II" RELATED [ChemIDplus:]
synonym: "Precocene 2" RELATED [KEGG COMPOUND:]
synonym: "Precocene II" EXACT [KEGG COMPOUND:]
synonym: "6,7-dimethoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ageratochromene" RELATED [ChemIDplus:]
synonym: "6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran" RELATED [ChemIDplus:]
synonym: "6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran" RELATED [ChemIDplus:]
synonym: "Precocen 2" RELATED [ChemIDplus:]
synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTIDGSWTMLSGAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:35590
name: precocene III
def: "A chromene that has formula C14H18O3." []
synonym: "7-ethoxyprecocene" RELATED [ChemIDplus:]
synonym: "7-ethoxy-6-methoxy-2,2-dimethylchromene" RELATED [ChemIDplus:]
synonym: "ethoxyprecocene" RELATED [ChemIDplus:]
synonym: "7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFJPSAYWKBGVAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:38445
name: chromenone
synonym: "chromenones" RELATED [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:23238
name: chromone
is_a: CHEBI:38445

[Term]
id: CHEBI:24043
name: flavones
def: "A class of flavonoids based on the backbone of 2-phenylchromen-4-one." []
synonym: "a flavone" RELATED [UniProt:]
is_a: CHEBI:47916
is_a: CHEBI:23238

[Term]
id: CHEBI:24698
name: hydroxyflavone
synonym: "hydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24043

[Term]
id: CHEBI:38686
name: dihydroxyflavone
alt_id: CHEBI:25390
alt_id: CHEBI:23779
synonym: "dihydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:15335
name: 5,7-dihydroxy-4'-methoxyflavone
alt_id: CHEBI:11915
alt_id: CHEBI:2371
alt_id: CHEBI:20520
def: "A dihydroxyflavone that has formula C16H12O5." []
synonym: "5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acacetin" RELATED [KEGG COMPOUND:]
synonym: "4'-Methoxy-5,7-dihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "5,7-Dihydroxy-4'-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-4'-methoxyflavone" EXACT [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38686
relationship: is_conjugate_acid_of CHEBI:57284
is_a: CHEBI:25401

[Term]
id: CHEBI:27825
name: 3',5-dihydroxy-3,4',7-trimethoxyflavone
alt_id: CHEBI:11676
alt_id: CHEBI:19836
alt_id: CHEBI:1332
def: "A trimethoxyflavone that has formula C18H16O7." []
synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',5-Dihydroxy-3,4',7-trimethoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3,7,4'-Tri-O-methylquercetin" RELATED [KEGG COMPOUND:]
synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPCRYSMUMBNTCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38686
is_a: CHEBI:27124

[Term]
id: CHEBI:15932
name: apiin
alt_id: CHEBI:2278
alt_id: CHEBI:20775
alt_id: CHEBI:12250
def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position." []
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone" RELATED [ChemIDplus:]
synonym: "5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:]
synonym: "apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [IUBMB:]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:]
synonym: "Apiin" EXACT [KEGG COMPOUND:]
synonym: "Apioside" RELATED [KEGG COMPOUND:]
synonym: "7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [UniProt:]
synonym: "C26H28O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTDLXWMIWOECHG-YRCFQSNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:38686

[Term]
id: CHEBI:2981
name: baicalin
def: "The glycosyloxyflavone which is the 7-O-glucuronide of baicalein." []
synonym: "Baicalin" EXACT [KEGG COMPOUND:]
synonym: "Baicalein 7-O-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:]
synonym: "7-D-glucuronic acid-5,6-dihydroxyflavone" RELATED [ChemIDplus:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24302
is_a: CHEBI:50018
is_a: CHEBI:38686
relationship: is_conjugate_acid_of CHEBI:61283

[Term]
id: CHEBI:543745
name: 3',4',5'-O-trimethyltricetin
alt_id: CHEBI:604175
alt_id: CHEBI:583720
def: "The 3',4',5'-tri-O-methyl ether of tricetin." []
synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "tricetin 3',4',5'-trimethyl ether" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-3',4',5'-trimethoxyflavone" RELATED [ChEMBL:]
synonym: "5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one" RELATED [ChEMBL:]
synonym: "C18H16O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPCPHNWWTJLXKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27124
is_a: CHEBI:38686
relationship: is_conjugate_acid_of CHEBI:60020

[Term]
id: CHEBI:10043
name: wogonin
def: "A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8." []
synonym: "5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "wogonin" EXACT [UniProt:]
synonym: "5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wogonin" EXACT [KEGG COMPOUND:]
synonym: "5,7-Dihydroxy-8-methoxyflavone" RELATED [ChemIDplus:]
synonym: "Norwogonin 8-methyl ether" RELATED [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLTFNNCXVBYBSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38686
is_a: CHEBI:25401

[Term]
id: CHEBI:61282
name: wogonin 7-O-beta-D-glucuronide
def: "The glycosyloxyflavone which is the 7-O-glucuronide of wogonin." []
synonym: "5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H20O11" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50018
is_a: CHEBI:25401
is_a: CHEBI:38687
relationship: is_conjugate_acid_of CHEBI:61285

[Term]
id: CHEBI:61668
name: oroxylin A
def: "A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6." []
synonym: "baicalein 6-methyl ether" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-6-methoxyflavone" RELATED [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKOJGSWUMISDOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25401
is_a: CHEBI:38686

[Term]
id: CHEBI:61670
name: oroxylin A 7-O-beta-D-glucuronide
def: "The glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A." []
synonym: "5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oroxylin 7-O-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "5-hydroxy-6-methoxy-flavone-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "C22H20O11" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50018
is_a: CHEBI:25401
is_a: CHEBI:38687
relationship: is_conjugate_acid_of CHEBI:61674

[Term]
id: CHEBI:24561
name: hexahydroxyflavone
synonym: "hexahydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:16400
name: gossypetin
alt_id: CHEBI:19860
alt_id: CHEBI:1362
alt_id: CHEBI:38341
alt_id: CHEBI:11682
def: "A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions." []
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',4',5,7,8-Hexahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Equisporol" RELATED [ChEBI:]
synonym: "Articulatidin" RELATED [ChemIDplus:]
synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C15H10O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57759
is_a: CHEBI:24561

[Term]
id: CHEBI:28086
name: gossypetin 8-rhamnoside
alt_id: CHEBI:24425
alt_id: CHEBI:5524
def: "A rhamnoside that has formula C21H20O12." []
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gossypetin 8-rhamnoside" EXACT [KEGG COMPOUND:]
synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](Oc2c(O)ccc3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-20-11(23)5-3-9-14(26)16(28)18(31-19(9)20)8-2-4-10(22)12(24)6-8/h2-7,13,15,17,21-25,27-29H,1H3/t7-,13-,15+,17+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WWSUQNDJEIHNSG-LCAKQTEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26547

[Term]
id: CHEBI:28018
name: 3,3',4',5,7-pentahydroxy-8-methoxyflavone
alt_id: CHEBI:1363
alt_id: CHEBI:19861
alt_id: CHEBI:11683
def: "A pentahydroxyflavone that has formula C16H12O8." []
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',4',5,7-Pentahydroxy-8-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3,3',4',5,7-pentahydroxy-8-methoxyflavone" EXACT [ChEBI:]
synonym: "C16H12O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25883
relationship: is_conjugate_acid_of CHEBI:58544
is_a: CHEBI:25401

[Term]
id: CHEBI:16965
name: 2,3-dihydrogossypetin
alt_id: CHEBI:19313
alt_id: CHEBI:11422
alt_id: CHEBI:879
def: "A hexahydroxyflavanone that has formula C15H12O8." []
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydrogossypetin" EXACT [KEGG COMPOUND:]
synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHPLPRUARZZBET-UONOGXRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38744
is_a: CHEBI:48024

[Term]
id: CHEBI:18152
name: myricetin
alt_id: CHEBI:14636
alt_id: CHEBI:7053
def: "A hexahydroxyflavone that has formula C15H10O8." []
synonym: "Cannabiscetin" RELATED [ChemIDplus:]
synonym: "Myricetol" RELATED [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [ChemIDplus:]
synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Myricetin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24561
relationship: is_conjugate_acid_of CHEBI:58395

[Term]
id: CHEBI:28429
name: (+)-dihydromyricetin
alt_id: CHEBI:21
alt_id: CHEBI:18447
def: "A dihydromyricetin that has formula C15H12O8." []
synonym: "(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:]
synonym: "Ampeloptin" RELATED [ChemIDplus:]
synonym: "Dihydromyricetin" RELATED [KEGG COMPOUND:]
synonym: "(+)-Dihydromyricetin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Ampelopsin" RELATED [KEGG COMPOUND:]
synonym: "Ampelopsin" RELATED [KEGG COMPOUND:]
synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJXSIXMJHKAJOD-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28917

[Term]
id: CHEBI:31763
name: laricitrin
def: "The 3'-O-methyl derivative of myricetin." []
synonym: "3'-O-Methylmyricetin" RELATED [KEGG COMPOUND:]
synonym: "3,4',5,5',7-Pentahydroxy-3'-methoxyflavone" RELATED [ChEBI:]
synonym: "Laricitrin" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H12O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFYMYCCYMJIYAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25883
is_a: CHEBI:25401
relationship: is_conjugate_acid_of CHEBI:60006

[Term]
id: CHEBI:25883
name: pentahydroxyflavone
synonym: "pentahydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:16243
name: quercetin
alt_id: CHEBI:8696
alt_id: CHEBI:11704
alt_id: CHEBI:14991
alt_id: CHEBI:26472
alt_id: CHEBI:45280
def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions." []
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quercetin" EXACT [KEGG COMPOUND:]
synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25883
relationship: is_conjugate_acid_of CHEBI:57694

[Term]
id: CHEBI:28299
name: quercetin 3-O-beta-D-glucoside
alt_id: CHEBI:26478
alt_id: CHEBI:8702
def: "A beta-D-glucoside that has formula C21H20O12." []
synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoquercitroside" RELATED [ChemIDplus:]
synonym: "Quercetin 3-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:]
synonym: "Isoquercitrin" RELATED [KEGG COMPOUND:]
synonym: "Isotrifoliin" RELATED [KEGG COMPOUND:]
synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPJZLUXFQFQYAI-GNPVFZCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:28529
name: quercetin 7-O-beta-D-glucoside
alt_id: CHEBI:8704
alt_id: CHEBI:26480
def: "A beta-D-glucoside that has formula C21H22O12." []
synonym: "3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quercimeritroside" RELATED [ChemIDplus:]
synonym: "Quercimeritrin" RELATED [ChEBI:]
synonym: "Quercetin 7-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H22O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBFYUPYFXSSMNV-HMGRVEAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:28527
name: rutin
alt_id: CHEBI:26585
alt_id: CHEBI:8923
alt_id: CHEBI:45398
def: "A rutinoside that has formula C27H30O16." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Rhamnoglucosylquercetin" RELATED [ChemIDplus:]
synonym: "3-Rutinosyl quercetin" RELATED [ChemIDplus:]
synonym: "Rutin" EXACT [KEGG COMPOUND:]
synonym: "Rutoside" RELATED [KEGG COMPOUND:]
synonym: "Quercetin-3-rutinoside" RELATED [KEGG COMPOUND:]
synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:]
synonym: "Phytomelin" RELATED [KEGG COMPOUND:]
synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26587

[Term]
id: CHEBI:16860
name: 3',4',5,7-tetrahydroxy-3-methoxyflavone
alt_id: CHEBI:11849
alt_id: CHEBI:11669
alt_id: CHEBI:1319
alt_id: CHEBI:19822
def: "A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-Methylquercetin" RELATED [KEGG COMPOUND:]
synonym: "3-Methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "3',4',5,7-Tetrahydroxy-3-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3-methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [ChEBI:]
synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684
relationship: is_conjugate_acid_of CHEBI:57928
is_a: CHEBI:25401

[Term]
id: CHEBI:18010
name: 3',4',5-trihydroxy-3,7-dimethoxyflavone
alt_id: CHEBI:1321
alt_id: CHEBI:11671
alt_id: CHEBI:11672
alt_id: CHEBI:19824
def: "A dimethoxyflavone that has formula C17H14O7." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5-Trihydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3,7-Di-O-methylquercetin" RELATED [KEGG COMPOUND:]
synonym: "C17H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUJAXSNNYBCFEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:23798

[Term]
id: CHEBI:2197
name: 6-hydroxyluteolin
def: "A pentahydroxyflavone that has formula C15H10O7." []
synonym: "6-Hydroxyluteolin" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "3',4',5,6,7-Pentahydroxyflavone" RELATED [ChemIDplus:]
synonym: "5,6,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-" RELATED [ChemIDplus:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25883

[Term]
id: CHEBI:5837
name: hypolaetin
def: "A pentahydroxyflavone that has formula C15H10O7." []
synonym: "8-Hydroxyluteolin" RELATED [KEGG COMPOUND:]
synonym: "Hypolaetin" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASOIXDIITRKTOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25883

[Term]
id: CHEBI:27673
name: 8-hydroxykaempferol
alt_id: CHEBI:2322
alt_id: CHEBI:20809
is_a: CHEBI:25883

[Term]
id: CHEBI:28713
name: 6-hydroxykaempferol
alt_id: CHEBI:20729
alt_id: CHEBI:2193
is_a: CHEBI:25883

[Term]
id: CHEBI:507499
name: tricetin
alt_id: CHEBI:44171
alt_id: CHEBI:9680
def: "Flavone hydroxylated at positions 3', 4', 5, 5' and 7." []
synonym: "3',4',5,5',7-pentahydroxyflavone" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60045
is_a: CHEBI:25883

[Term]
id: CHEBI:59976
name: 3'-O-methyltricetin
def: "The 3'-O-methyl ether of tricetin." []
synonym: "selgin" RELATED [ChEBI:]
synonym: "selagin" RELATED [ChEBI:]
synonym: "tricetine 3'-O-methyl ether" RELATED [ChEBI:]
synonym: "tricetin 3'-O-methyl ether" RELATED [ChEBI:]
synonym: "C16H12O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGPOBASOHYMNAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25401
is_a: CHEBI:38684
relationship: is_conjugate_acid_of CHEBI:60014

[Term]
id: CHEBI:59979
name: 3',5'-di-O-methyltricetin
def: "The 3',5'-di-O-methyl ether of tricetin.  Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth." []
synonym: "5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "tricin" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:23798
relationship: is_conjugate_acid_of CHEBI:60016

[Term]
id: CHEBI:563476
name: 563476_TEMP_6-hydroxykaempferol
is_a: CHEBI:25883

[Term]
id: CHEBI:38684
name: tetrahydroxyflavone
alt_id: CHEBI:27117
alt_id: CHEBI:26924
synonym: "tetrahydroxyflavones" RELATED [ChEBI:]
synonym: "tetrahydroxyflavone" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:27767
name: 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone
alt_id: CHEBI:1318
alt_id: CHEBI:11668
alt_id: CHEBI:19821
def: "A dimethoxyflavone that has formula C17H14O8." []
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone" EXACT [ChEBI:]
synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGWGXVOAFMLMJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684
is_a: CHEBI:23798

[Term]
id: CHEBI:18215
name: syringetin
alt_id: CHEBI:15144
alt_id: CHEBI:9378
def: "A dimethoxyflavone that has formula C17H14O8." []
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Syringetin" EXACT [KEGG COMPOUND:]
synonym: "3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone" RELATED [KEGG COMPOUND:]
synonym: "3',5'-O-Dimethylmyricetin" RELATED [KEGG COMPOUND:]
synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684
is_a: CHEBI:23798
relationship: is_conjugate_acid_of CHEBI:58412

[Term]
id: CHEBI:7947
name: pedalitin
alt_id: CHEBI:589537
def: "A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7.  It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa." []
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5,6-Tetrahydroxy-7-methoxyflavone" RELATED [ChemIDplus:]
synonym: "Pedalitin" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" RELATED [ChEMBL:]
synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWUHUBDKQQPMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684

[Term]
id: CHEBI:9062
name: scutellarein
def: "Flavone substituted with hydroxy groups at C-4', -5, -6 and -7." []
synonym: "Isocarthamidin" RELATED [KEGG COMPOUND:]
synonym: "scutellarein" EXACT [UniProt:]
synonym: "5,6,7,4'-Tetrahydroxyflavone" RELATED [ChemIDplus:]
synonym: "6-Hydroxyapigenin" RELATED [KEGG COMPOUND:]
synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Scutellarein" EXACT [KEGG COMPOUND:]
synonym: "4',5,6,7-Tetrahydroxyflavanone" RELATED [ChemIDplus:]
synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVXZRQGOGOXCEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684

[Term]
id: CHEBI:61278
name: scutellarin
def: "The glycosyloxyflavone which is the 7-O-glucuronide of scutellarein." []
synonym: "Scutellarein-7-glucuronide" RELATED [ChemIDplus:]
synonym: "Scutellarein 7-O-beta-D-glucuronide" RELATED [ChEBI:]
synonym: "Scutellarein-7beta-D-glucuronoside" RELATED [ChemIDplus:]
synonym: "Scutellarein-7-O-beta-D-glucuronide" RELATED [ChemIDplus:]
synonym: "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scutellarein-7beta-D-glucuronide" RELATED [ChemIDplus:]
synonym: "C21H18O12" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50018
is_a: CHEBI:24302
is_a: CHEBI:27116
relationship: is_conjugate_acid_of CHEBI:61284

[Term]
id: CHEBI:28499
name: kaempferol
alt_id: CHEBI:43598
alt_id: CHEBI:24944
alt_id: CHEBI:6100
def: "A flavonol that has formula C15H10O6." []
synonym: "campherol" RELATED [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7,4'-trihydroxyflavonol" RELATED [ChemIDplus:]
synonym: "Kaempferol" EXACT [ChEBI:]
synonym: "Kaempferol" EXACT [KEGG COMPOUND:]
synonym: "Swartziol" RELATED [KEGG COMPOUND:]
synonym: "Nimbecetin" RELATED [KEGG COMPOUND:]
synonym: "Robigenin" RELATED [KEGG COMPOUND:]
synonym: "Kaempherol" RELATED [KEGG COMPOUND:]
synonym: "Rhamnolutin" RELATED [KEGG COMPOUND:]
synonym: "C.I. 75640" RELATED [KEGG COMPOUND:]
synonym: "Populnetin" RELATED [KEGG COMPOUND:]
synonym: "3,4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Indigo yellow" RELATED [KEGG COMPOUND:]
synonym: "Rhamnolutein" RELATED [KEGG COMPOUND:]
synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:]
synonym: "Kempferol" RELATED [KEGG COMPOUND:]
synonym: "Pelargidenolon" RELATED [KEGG COMPOUND:]
synonym: "Trifolitin" RELATED [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28802
relationship: is_conjugate_acid_of CHEBI:58573
is_a: CHEBI:38684

[Term]
id: CHEBI:15401
name: (+)-dihydrokaempferol
alt_id: CHEBI:4567
alt_id: CHEBI:23748
alt_id: CHEBI:10761
alt_id: CHEBI:14152
def: "A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions." []
synonym: "(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Aromadendrin" RELATED [KEGG COMPOUND:]
synonym: "(+)-Dihydrokaempferol" EXACT [KEGG COMPOUND:]
synonym: "Dihydrokaempferol" RELATED [KEGG COMPOUND:]
synonym: "Aromadendrin" RELATED [KEGG COMPOUND:]
synonym: "(+)-aromadendrin" RELATED [ChEBI:]
synonym: "(+)-dihydrokaempferol" EXACT [UniProt:]
synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38742
relationship: is_conjugate_acid_of CHEBI:57294

[Term]
id: CHEBI:6099
name: kaempferide
def: "The 4'-O-methyl derivative of kaempferide." []
synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaempferol 4'-methyl ether" RELATED [KEGG COMPOUND:]
synonym: "Kaempferide" EXACT [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:25401
relationship: is_conjugate_acid_of CHEBI:58925

[Term]
id: CHEBI:30200
name: kaempferol 3-O-glucoside
synonym: "Astragalin" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [ChemIDplus:]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [ChemIDplus:]
synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50018

[Term]
id: CHEBI:31741
name: kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]
def: "A flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s that has formula C42H46O23." []
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" EXACT [KEGG COMPOUND:]
synonym: "C42H46O23" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFLDSGWMOQHQIG-WRICPQPISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52268

[Term]
id: CHEBI:31742
name: kaempferol 3-O-beta-D-galactoside
def: "A beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position." []
synonym: "Kaempferol 3-O-beta-D-galactoside" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trifolin" RELATED [KEGG COMPOUND:]
synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPUKWEQWGBDDQB-DTGCRPNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034

[Term]
id: CHEBI:15864
name: luteolin
alt_id: CHEBI:12082
alt_id: CHEBI:25086
alt_id: CHEBI:6578
alt_id: CHEBI:14536
def: "A 3'-hydroxyflavonoid which is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an agent in the prevention of inflammation, a promoter of carbohydrate metabolism, and an immune system modulator." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolol" RELATED [ChemIDplus:]
synonym: "Luteolin" EXACT [KEGG COMPOUND:]
synonym: "3',4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "5,7,3',4'-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27741
relationship: is_conjugate_acid_of CHEBI:57545
is_a: CHEBI:38684

[Term]
id: CHEBI:27994
name: luteolin 7-O-beta-D-glucoside
alt_id: CHEBI:29061
alt_id: CHEBI:6582
alt_id: CHEBI:20779
alt_id: CHEBI:12251
alt_id: CHEBI:25089
def: "A beta-D-glucoside that has formula C21H20O11." []
synonym: "Luteolin 7-O-glucopyranoside" RELATED [ChemIDplus:]
synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "Cinaroside" RELATED [ChemIDplus:]
synonym: "7-Glucosylluteolin" RELATED [ChemIDplus:]
synonym: "Luteolin-7-glucoside" RELATED [ChemIDplus:]
synonym: "Luteolin 7-monoglucoside" RELATED [ChemIDplus:]
synonym: "Luteolin 7-glucoside" RELATED [ChemIDplus:]
synonym: "Luteoloside" RELATED [ChemIDplus:]
synonym: "7-Glucoluteolin" RELATED [ChemIDplus:]
synonym: "Cynaroside" RELATED [ChemIDplus:]
synonym: "Luteolin 7-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Luteolin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:16514
name: 4',5,7-trihydroxy-3'-methoxyflavone
alt_id: CHEBI:2006
alt_id: CHEBI:20519
alt_id: CHEBI:12083
def: "The 3-O-methyl derivative of luteolin." []
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Methoxyapigenin" RELATED [ChemIDplus:]
synonym: "Chryseriol" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [ChEBI:]
synonym: "Luteolin 3'-methyl ether" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "Chrysoeriol" RELATED [KEGG COMPOUND:]
synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" RELATED [KEGG COMPOUND:]
synonym: "3'-O-Methylluteolin" RELATED [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
relationship: is_conjugate_acid_of CHEBI:57799
is_a: CHEBI:25401

[Term]
id: CHEBI:4630
name: diosmetin
def: "A monomethoxyflavone that has formula C16H12O6." []
synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "3',5,7-trihydroxy-4'-methoxyflavone" RELATED [ChEBI:]
synonym: "Diosmetin" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolin 4'-methyl ether" RELATED [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25401
is_a: CHEBI:27116

[Term]
id: CHEBI:31788
name: luteolin 7-O-neohesperidoside
def: "A neohesperidoside that has formula C27H30O15." []
synonym: "Luteolin-7-rutinoside" RELATED [ChemIDplus:]
synonym: "Veronicastroside" RELATED [KEGG COMPOUND:]
synonym: "Lonicerin" RELATED [ChemIDplus:]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Scolymoside" RELATED [KEGG COMPOUND:]
synonym: "Luteolin-7-O-rhamnoside" RELATED [ChemIDplus:]
synonym: "Luteoline-7-rhamnoglucoside" RELATED [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolin 7-O-neohesperidoside" EXACT [KEGG COMPOUND:]
synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHPPXMGVUDNKLV-KMFFXDMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25495

[Term]
id: CHEBI:25091
name: luteolin glucosiduronic acid
synonym: "luteolin glucuronosides" RELATED [ChEBI:]
synonym: "luteolin glucosiduronic acids" RELATED [ChEBI:]
synonym: "luteolin glucosiduronic acid" EXACT [ChEBI:]
is_a: CHEBI:24302

[Term]
id: CHEBI:16559
name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)]
alt_id: CHEBI:6581
alt_id: CHEBI:25088
alt_id: CHEBI:31787
alt_id: CHEBI:14537
def: "A luteolin glucosiduronic acid that has formula C27H26O18." []
synonym: "luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]" RELATED [IUBMB:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:]
synonym: "Luteolin 7-O-beta-D-diglucuronide" RELATED [KEGG COMPOUND:]
synonym: "C27H26O18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUGIACRENOQGMV-DBFWEQBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25091

[Term]
id: CHEBI:18128
name: luteolin 7-O-beta-D-glucosiduronic acid
alt_id: CHEBI:6583
alt_id: CHEBI:25090
alt_id: CHEBI:14538
alt_id: CHEBI:14540
def: "A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolin 7-O-glucuronide" RELATED [KEGG COMPOUND:]
synonym: "C21H18O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58385
is_a: CHEBI:25091

[Term]
id: CHEBI:37645
name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid
alt_id: CHEBI:6580
alt_id: CHEBI:14539
alt_id: CHEBI:25087
def: "A luteolin glucosiduronic acid that has formula C33H34O24." []
synonym: "2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:]
synonym: "2-[4-(beta-D-glucopyranosyloxyuronic acid)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H34O24" RELATED FORMULA [ChEBI:]
synonym: "C33H34O24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEYXZGCDWDUIKX-OFFAAIFBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58678
is_a: CHEBI:25091

[Term]
id: CHEBI:28314
name: 6-methoxyluteolin 7-alpha-L-rhamnoside
alt_id: CHEBI:2211
alt_id: CHEBI:20739
def: "An alpha-L-rhamnoside that has formula C22H22O11." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methoxyluteolin 7-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXCXDWDJBSJZOU-CKPDRDNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:6553
name: lucenin-2
def: "A C-glycosyl compound that has formula C27H30O16." []
synonym: "Lucenin-2" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolin 6,8-di-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLPSOQFIIQIIAX-VQVVXJKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857

[Term]
id: CHEBI:7781
name: orientin
def: "A C-glycosyl compound that has formula C21H20O11." []
synonym: "2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orientin" EXACT [KEGG COMPOUND:]
synonym: "Luteolin 8-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "8-beta-D-glucosylluteolin" RELATED [ChEBI:]
synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLAPMLGJVGLZOV-VPRICQMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857

[Term]
id: CHEBI:6579
name: luteolin 7-O-(6-O-malonyl-beta-D-glucoside)
def: "A beta-D-glucoside that has formula C24H22O14." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" RELATED [ChEBI:]
synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [KEGG COMPOUND:]
synonym: "C24H22O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNDGJCZQVKFBPI-ASDZUOGYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17965
name: isoorientin
alt_id: CHEBI:14471
alt_id: CHEBI:24905
alt_id: CHEBI:6034
def: "A C-glycosyl compound consisting of luteolin having a beta-D-glucosyl residue at the 6-position." []
synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Homoorientin" RELATED [ChemIDplus:]
synonym: "Isoorientin" EXACT [KEGG COMPOUND:]
synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
relationship: is_conjugate_acid_of CHEBI:58333

[Term]
id: CHEBI:28596
name: isoorientin 2''-O-rhamnoside
alt_id: CHEBI:24906
alt_id: CHEBI:6035
def: "A rhamnoside that has formula C27H30O16." []
synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoorientin 2''-O-rhamnoside" EXACT [KEGG COMPOUND:]
synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUYFTHKQEWZTHY-LQQQXCKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26547

[Term]
id: CHEBI:17558
name: quercitrin
alt_id: CHEBI:26485
alt_id: CHEBI:14996
alt_id: CHEBI:8705
def: "A rhamnoside that has formula C21H20O11." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [ChEBI:]
synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [ChemIDplus:]
synonym: "quercetin-3-L-rhamnoside" RELATED [ChEBI:]
synonym: "Quercitrin" EXACT [KEGG COMPOUND:]
synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58192
is_a: CHEBI:26547

[Term]
id: CHEBI:42567
name: fisetin
alt_id: CHEBI:42562
alt_id: CHEBI:5064
def: "A tetrahydroxyflavone that has formula C15H10O6." []
synonym: "5-Desoxyquercetin" RELATED [ChemIDplus:]
synonym: "7,3',4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "3,3',4',7-Tetrahydroxyflavone" RELATED [ChemIDplus:]
synonym: "Fisetin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38684

[Term]
id: CHEBI:5202
name: fustin
def: "A tetrahydroxyflavanone that has formula C15H12O6." []
synonym: "3,3',4',7-tetrahydroxyflavanone" RELATED [ChemIDplus:]
synonym: "Fustin" EXACT [KEGG COMPOUND:]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydrofisetin" RELATED [KEGG COMPOUND:]
synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNUPUYFWZXZMIE-HUUCEWRRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38742

[Term]
id: CHEBI:28183
name: fustin 3-O-beta-D-galactoside
alt_id: CHEBI:5079
alt_id: CHEBI:24045
def: "A beta-D-galactoside that has formula C21H22O11." []
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-25,27-29H,7H2/t14-,16+,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSWUCBJNTODEKO-PKOGLCCJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034

[Term]
id: CHEBI:27116
name: trihydroxyflavone
synonym: "trihydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:18388
name: apigenin
alt_id: CHEBI:22588
alt_id: CHEBI:12084
alt_id: CHEBI:2768
def: "A trihydroxyflavone that has formula C15H10O5." []
synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Apigenin" EXACT [KEGG COMPOUND:]
synonym: "5,7,4'-Trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
relationship: is_conjugate_acid_of CHEBI:58470

[Term]
id: CHEBI:16778
name: apigenin 7-O-beta-D-glucoside
alt_id: CHEBI:20780
alt_id: CHEBI:2282
alt_id: CHEBI:12252
def: "A beta-D-glucoside that has formula C21H20O10." []
synonym: "Cosmosioside" RELATED [ChemIDplus:]
synonym: "apigenin 7-O-beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:]
synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Apigetrin" RELATED [KEGG COMPOUND:]
synonym: "Cosmetin" RELATED [KEGG COMPOUND:]
synonym: "Cosmosiin" RELATED [KEGG COMPOUND:]
synonym: "Apigenin 7-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone" RELATED [UniProt:]
synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:16954
name: vitexin
alt_id: CHEBI:15315
alt_id: CHEBI:10012
alt_id: CHEBI:27308
def: "An apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet" []
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "apigenin 8-C-glucoside" RELATED [IUBMB:]
synonym: "Apigenin 8-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Vitexin" EXACT [KEGG COMPOUND:]
synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
relationship: is_conjugate_acid_of CHEBI:57963

[Term]
id: CHEBI:16631
name: vitexin 2''-O-beta-D-glucoside
alt_id: CHEBI:10013
alt_id: CHEBI:27309
alt_id: CHEBI:15316
def: "A beta-D-glucoside that has formula C27H30O15." []
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2''-O-Glucosylvitexin" RELATED [KEGG COMPOUND:]
synonym: "Vitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Flavosativaside" RELATED [KEGG COMPOUND:]
synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:57842

[Term]
id: CHEBI:32298
name: vitexin 2''-O-alpha-L-rhamnoside
def: "A derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety." []
synonym: "Apigenin-8-C-glucoside-2'-rhamnoside" RELATED [ChemIDplus:]
synonym: "2-O-Rhamnosylvitexin" RELATED [ChEBI:]
synonym: "Vitexin 2''-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "2''-O-Rhamnosylvitexin" RELATED [KEGG COMPOUND:]
synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:]
synonym: "Vitexin-2''-rhamnoside" RELATED [ChemIDplus:]
synonym: "C27H30O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848
relationship: is_conjugate_acid_of CHEBI:60013

[Term]
id: CHEBI:31143
name: 7-O-methylvitexin 2''-O-alpha-L-rhamnoside
def: "A derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene." []
synonym: "Isoswertisin 2''-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED [IUPAC:]
synonym: "2''-O-Rhamnosylisoswertisin" RELATED [KEGG COMPOUND:]
synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFUYHHROXLKXRR-WBXLRLGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:18330
name: isovitexin
alt_id: CHEBI:22806
alt_id: CHEBI:2771
alt_id: CHEBI:14482
def: "A C-glycosyl compound that has formula C21H20O10." []
synonym: "6-Glucosylapigenin" RELATED [ChemIDplus:]
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-isovitexin" RELATED [ChEBI:]
synonym: "Apigenin 6-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Isovitexin" EXACT [KEGG COMPOUND:]
synonym: "Saponaretin" RELATED [KEGG COMPOUND:]
synonym: "6-C-Glucosylapigenin" RELATED [KEGG COMPOUND:]
synonym: "Apigenin-6-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
relationship: is_conjugate_acid_of CHEBI:58447

[Term]
id: CHEBI:17379
name: isovitexin 2''-O-beta-D-glucoside
alt_id: CHEBI:6071
alt_id: CHEBI:24931
alt_id: CHEBI:14483
def: "A beta-D-glucoside that has formula C27H30O15." []
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isovitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:58124

[Term]
id: CHEBI:31227
name: apigenin 7-O-neohesperidoside
def: "An apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." []
synonym: "Rhoifoloside" RELATED [KEGG COMPOUND:]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Apigenin-7-O-rhamnoglucoside" RELATED [ChemIDplus:]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Rhoifolin" RELATED [KEGG COMPOUND:]
synonym: "C27H30O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25495

[Term]
id: CHEBI:27431
name: 5-deoxykaempferol
alt_id: CHEBI:2053
alt_id: CHEBI:20567
is_a: CHEBI:27116

[Term]
id: CHEBI:18016
name: 3',4',5-trihydroxy-3,6,7-trimethoxyflavone
alt_id: CHEBI:1320
alt_id: CHEBI:19823
alt_id: CHEBI:11670
def: "A trimethoxyflavone that has formula C18H16O8." []
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',5-Trihydroxy-3,6,7-trimethoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYWLLSQTJBXAPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:27124

[Term]
id: CHEBI:5262
name: galangin
def: "A trihydroxyflavone that has formula C15H10O5." []
synonym: "norizalpinin" RELATED [IUPHAR:]
synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galangin" EXACT [KEGG COMPOUND:]
synonym: "3,5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "3,5,7-triOH-flavone" RELATED [IUPHAR:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116

[Term]
id: CHEBI:2303
name: 8-(1,1-dimethylallyl)galangin
alt_id: CHEBI:420481
def: "A prenyl flavonol isolated from platanus acerifolia buds." []
synonym: "8-(1,1-DMA)galangin" RELATED [KEGG COMPOUND:]
synonym: "3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-(1,1-Dimethylallyl)galangin" EXACT [KEGG COMPOUND:]
synonym: "8-(1,1-Dimethyl-allyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one" RELATED [ChEMBL:]
synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEXSVXVQCSMKRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116

[Term]
id: CHEBI:2979
name: baicalein
def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7." []
synonym: "5,6,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Baicalein" EXACT [KEGG COMPOUND:]
synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXNFHKRTJBSTCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116

[Term]
id: CHEBI:18200
name: isoscoparin
alt_id: CHEBI:14480
alt_id: CHEBI:24924
alt_id: CHEBI:6057
def: "A glycosyloxyflavone that has formula C22H22O11." []
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoscoparin" EXACT [KEGG COMPOUND:]
synonym: "Chrysoeriol 6-C-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50018
is_a: CHEBI:27116
is_a: CHEBI:25401
relationship: is_conjugate_acid_of CHEBI:58407

[Term]
id: CHEBI:2382
name: acerosin
def: "A trimethoxyflavone that has formula C18H16O8." []
synonym: "Acerosin" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTMNGQCCCWTUQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116
is_a: CHEBI:27124

[Term]
id: CHEBI:7642
name: norwogonin
def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8." []
synonym: "2-Phenyl-5,7,8-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "5,7,8-Trihydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "Norwogonin" EXACT [KEGG COMPOUND:]
synonym: "5,7,8-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFKKRRMUPBBYRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27116

[Term]
id: CHEBI:38687
name: monohydroxyflavone
synonym: "monohydroxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:5078
name: flavonol
def: "A monohydroxyflavone that has formula C15H10O3." []
synonym: "3-Hydroxyflavone" RELATED [KEGG COMPOUND:]
synonym: "flavon-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-2-phenylchromone" RELATED [NIST Chemistry WebBook:]
synonym: "3-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Flavonol" EXACT [KEGG COMPOUND:]
synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(oc2ccccc2c1=O)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVQAJTFOCKOKIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38687
is_a: CHEBI:28802

[Term]
id: CHEBI:16816
name: flavonol 3-O-beta-D-glucoside
alt_id: CHEBI:24046
alt_id: CHEBI:14265
alt_id: CHEBI:24051
alt_id: CHEBI:14264
alt_id: CHEBI:5085
alt_id: CHEBI:13640
alt_id: CHEBI:15921
alt_id: CHEBI:5080
synonym: "flavonol 3-O-beta-D-glucosides" RELATED [ChEBI:]
synonym: "Flavonol 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Flavonol 3-O-D-glycoside" RELATED [KEGG COMPOUND:]
synonym: "Flavonol 3-O-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17155
name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside)
alt_id: CHEBI:25137
alt_id: CHEBI:6663
alt_id: CHEBI:14567
synonym: "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "flavonol 3-O-(6-O-malonyl-beta-D-glucoside)s" RELATED [ChEBI:]
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H17O11R5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:58034

[Term]
id: CHEBI:38404
name: flavonol 3-O-D-galactoside
def: "A D-galactoside that has formula C21H20O8." []
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUDNWQSXPROHLK-LEIZQOOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:28321
name: flavonol 3-O-D-xylosyl-D-galactoside
alt_id: CHEBI:5081
alt_id: CHEBI:24047
def: "A xylosylgalactoside that has formula C26H28O12." []
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flavonol 3-O-D-xylosylgalactoside" RELATED [KEGG COMPOUND:]
synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBUWNMMELNULIT-OFIMPLMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27351

[Term]
id: CHEBI:27687
name: flavonol 3-O-D-xylosyl-D-glucoside
alt_id: CHEBI:5082
alt_id: CHEBI:24048
def: "A xylosylglucoside that has formula C26H28O12." []
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flavonol 3-O-D-xylosylglucoside" RELATED [KEGG COMPOUND:]
synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBUWNMMELNULIT-VVBIFFPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27352

[Term]
id: CHEBI:52142
name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:]
synonym: "C27H25O13R5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:52143
name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:]
synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C33H35O18R5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:52144
name: flavonol 7-O-beta-D-glucoside
synonym: "Flavonol 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C21H16O9R4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:58883

[Term]
id: CHEBI:14268
name: flavonol 3-O-glycoside
synonym: "flavonol 3-O-glycoside" EXACT [ChEBI:]
synonym: "flavonol 3-O-glycosides" RELATED [ChEBI:]
synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:]
synonym: "OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:16658
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s
alt_id: CHEBI:24049
alt_id: CHEBI:5083
alt_id: CHEBI:14267
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]" RELATED [ChEBI:]
synonym: "Flavonol 3-O-D-xylosylglycoside" RELATED [KEGG COMPOUND:]
synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:]
synonym: "OCC1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:19946

[Term]
id: CHEBI:52223
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]s
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:]
synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16658

[Term]
id: CHEBI:52224
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]s
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]" RELATED [ChEBI:]
synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:16658

[Term]
id: CHEBI:17952
name: flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]s
alt_id: CHEBI:24050
alt_id: CHEBI:5084
alt_id: CHEBI:14266
synonym: "Flavonol 3-O-rutinoside" RELATED [KEGG COMPOUND:]
synonym: "Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]" RELATED [ChEBI:]
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H25O12R5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([*])cc([*])c4c3=O)-c3cc([*])c([*])c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26548

[Term]
id: CHEBI:25241
name: methoxyflavone
synonym: "methoxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24043

[Term]
id: CHEBI:23798
name: dimethoxyflavone
synonym: "dimethoxyflavones" RELATED [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:25401
name: monomethoxyflavone
synonym: "monomethoxyflavone" EXACT [ChEBI:]
synonym: "monomethoxyflavones" RELATED [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:27124
name: trimethoxyflavone
synonym: "trimethoxyflavones" RELATED [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:2980
name: 5,6,7-trimethoxyflavone
def: "A trimethoxyflavone that has formula C18H16O5." []
synonym: "Baicalein 5,6,7-trimethyl ether" RELATED [KEGG COMPOUND:]
synonym: "5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJNJAUYFFFOFBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27124

[Term]
id: CHEBI:38724
name: pentamethoxyflavone
synonym: "pentamethoxyflavones" RELATED [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:9400
name: tangeretin
synonym: "Tangeretin" EXACT [KEGG COMPOUND:]
synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6,7,8,4'-Pentamethoxyflavone" RELATED [KEGG COMPOUND:]
synonym: "4',5,6,7,8-pentamethoxyflavone" RELATED [ChemIDplus:]
synonym: "COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULSUXBXHSYSGDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38724

[Term]
id: CHEBI:42491
name: flavone
alt_id: CHEBI:5076
alt_id: CHEBI:42486
def: "A chromone that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2." []
synonym: "2-Phenyl-4-benzopyron" RELATED [KEGG COMPOUND:]
synonym: "2-Phenylbenzopyran-4-one" RELATED [HMDB:]
synonym: "2-Phenyl-4-chromone" RELATED [KEGG COMPOUND:]
synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenylchromone" RELATED [NIST Chemistry WebBook:]
synonym: "Flavon" RELATED [ChEBI:]
synonym: "2-phenyl-gamma-benzopyrone" RELATED [NIST Chemistry WebBook:]
synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [NIST Chemistry WebBook:]
synonym: "Flavone" EXACT [KEGG COMPOUND:]
synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [PDBeChem:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1cc(oc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24043

[Term]
id: CHEBI:50018
name: glycosyloxyflavone
synonym: "glycosyloxyflavone" EXACT [ChEBI:]
synonym: "glycosyloxyflavones" RELATED [ChEBI:]
is_a: CHEBI:24043
is_a: CHEBI:24400

[Term]
id: CHEBI:38757
name: isoflavones
alt_id: CHEBI:24889
alt_id: CHEBI:24894
is_a: CHEBI:23238
is_a: CHEBI:50753

[Term]
id: CHEBI:50278
name: oxoisoflavone
synonym: "oxoisoflavones" RELATED [ChEBI:]
synonym: "oxoisoflavone" EXACT [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:3162
name: bowdichione
def: "An oxoisoflavone that has formula C16H10O6." []
synonym: "2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxybenzo-1,4-quinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bowdichione" EXACT [KEGG COMPOUND:]
synonym: "C16H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GCAIEHBYLQNGAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756
is_a: CHEBI:38755
is_a: CHEBI:50278

[Term]
id: CHEBI:18220
name: isoflavone
alt_id: CHEBI:14467
alt_id: CHEBI:24892
alt_id: CHEBI:6013
def: "A member of the isoflavones that has formula C15H10O2." []
synonym: "Isoflavon" RELATED [ChEBI:]
synonym: "3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Isoflavone" EXACT [KEGG COMPOUND:]
synonym: "3-Phenylchromone" RELATED [KEGG COMPOUND:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1c(coc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOMNOOKGLZYEJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:55464
name: 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone
def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and an isoflavon-7-yl moiety at the anomeric position." []
synonym: "7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavones" RELATED [ChEBI:]
synonym: "C11H19O10R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:55467
name: dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside
def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." []
synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H32O16" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2OCOc2cc1-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H32O16/c1-37-15-5-19-18(41-11-42-19)3-12(15)14-8-39-16-6-20(17(38-2)4-13(16)22(14)32)43-27-25(24(34)23(33)21(7-30)44-27)45-28-26(35)29(36,9-31)10-40-28/h3-6,8,21,23-28,30-31,33-36H,7,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJLPKVDNSOPLGF-MIKDDSNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55464

[Term]
id: CHEBI:55550
name: dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside
def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." []
synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H36O16" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-10-42-17-8-21(19(40-3)6-14(17)23(15)33)44-28-26(25(35)24(34)22(9-31)45-28)46-29-27(36)30(37,11-32)12-43-29/h5-8,10,22,24-29,31-32,34-37H,9,11-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULXZEHJMDRZZBI-FGJWSUPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55464

[Term]
id: CHEBI:55549
name: dalpatein
def: "An isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." []
synonym: "7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYUPEJCNVAKZSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756

[Term]
id: CHEBI:55551
name: dalnigrein
def: "An isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." []
synonym: "7-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCBHUSZRPOFQMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756
is_a: CHEBI:18220

[Term]
id: CHEBI:38755
name: hydroxyisoflavone
synonym: "hydroxyisoflavones" RELATED [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:27917
name: luteone
alt_id: CHEBI:6585
alt_id: CHEBI:25092
def: "A hydroxyisoflavone that has formula C20H18O6." []
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:]
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteone" EXACT [KEGG COMPOUND:]
synonym: "C20H18O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMPVAPMCVABQPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:27430
name: 7-O-methylluteone
alt_id: CHEBI:2280
alt_id: CHEBI:12249
alt_id: CHEBI:20781
def: "A methoxyisoflavone that has formula C21H20O6." []
synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone" RELATED [ChEBI:]
synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "7-O-Methylluteone" EXACT [KEGG COMPOUND:]
synonym: "7-O-methylluteone" EXACT [ChEBI:]
synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZPLXDBZIQMMMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756

[Term]
id: CHEBI:55487
name: dihydrofuro-7-O-methylluteone
def: "A 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone." []
synonym: "8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-9H-furo[2,3-f]chromen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H20O7" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGZBAODZZJPSGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756

[Term]
id: CHEBI:28620
name: licoisoflavone A
alt_id: CHEBI:25034
alt_id: CHEBI:6455
is_a: CHEBI:38755

[Term]
id: CHEBI:12256
name: 7-hydroxyisoflavone
def: "A hydroxyisoflavone that has formula C15H10O3." []
synonym: "4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-" RELATED [ChemIDplus:]
synonym: "7-hydroxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMKOZARWBMFKAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:18174
name: 7-hydroxyisoflavone 7-O-beta-D-glucoside
alt_id: CHEBI:6014
alt_id: CHEBI:14468
alt_id: CHEBI:24893
def: "A beta-D-glucoside that has formula C21H20O8." []
synonym: "4-oxo-3-phenyl-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoflavone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHVBPFQVSIWBOU-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:28088
name: genistein
alt_id: CHEBI:24204
alt_id: CHEBI:42763
alt_id: CHEBI:5302
def: "A phytoestrogenic isoflavone with antioxidant properties." []
synonym: "Sophoricol" RELATED BRAND_NAME [DrugBank:]
synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prunetol" RELATED BRAND_NAME [DrugBank:]
synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChemIDplus:]
synonym: "GENISTEIN" EXACT [PDBeChem:]
synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [KEGG COMPOUND:]
synonym: "Genistein" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:27514
name: genistein 7-O-beta-D-glucoside
alt_id: CHEBI:5303
alt_id: CHEBI:24205
def: "A beta-D-glucoside that has formula C21H20O10." []
synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [ChemIDplus:]
synonym: "Genistein 7-glucoside" RELATED [ChEBI:]
synonym: "Genistoside" RELATED [ChemIDplus:]
synonym: "Genisteol 7-monoglucoside" RELATED [ChemIDplus:]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Genistine" RELATED [ChemIDplus:]
synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Genistin" RELATED [KEGG COMPOUND:]
synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCOLJUOHXJRHDI-CMWLGVBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:55452
name: genistin 4',6''-disulfate(2-)
def: "The conjugate base of genistin 4',6''-disulfate." []
synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfonato-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "genistin 4',6''-disulfate" RELATED [ChEBI:]
synonym: "C21H18O16S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGZJAQZQOABSPV-CMWLGVBASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_base_of CHEBI:55457

[Term]
id: CHEBI:28197
name: daidzein
alt_id: CHEBI:4306
alt_id: CHEBI:23558
def: "A hydroxyisoflavone that has formula C15H10O4." []
synonym: "4',7-dihydroxyisoflavone" RELATED [ChemIDplus:]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "7,4'-dihydroxyisoflavone" RELATED [ChemIDplus:]
synonym: "Daidzein" EXACT [KEGG COMPOUND:]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:16035
name: 2'-hydroxy-2,3-dihydrodaidzein
alt_id: CHEBI:19267
alt_id: CHEBI:842
alt_id: CHEBI:11400
def: "An isoflavanone that has formula C15H12O5." []
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Hydroxydihydrodaidzein" RELATED [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBOWBLGZAXVREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741

[Term]
id: CHEBI:27479
name: 2'-hydroxydaidzein
alt_id: CHEBI:19266
alt_id: CHEBI:11399
alt_id: CHEBI:841
def: "A hydroxyisoflavone that has formula C15H10O5." []
synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [ChemIDplus:]
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "2'-Hydroxydaidzein" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:42202
name: daidzein 7-O-beta-D-glucoside
alt_id: CHEBI:4307
alt_id: CHEBI:42197
def: "A beta-D-glucoside that has formula C21H20O9." []
synonym: "Daidzin" RELATED [KEGG COMPOUND:]
synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "DAIDZIN" RELATED [PDBeChem:]
synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17793
name: calycosin
alt_id: CHEBI:13938
alt_id: CHEBI:22989
alt_id: CHEBI:3334
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "calycosin" EXACT [UniProt:]
synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-hydroxy-formononetin" RELATED [ChEBI:]
synonym: "3'-hydroxyformononetin" RELATED [ChEBI:]
synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:]
synonym: "Calycosin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755
is_a: CHEBI:38756

[Term]
id: CHEBI:17574
name: biochanin A
alt_id: CHEBI:22876
alt_id: CHEBI:3105
alt_id: CHEBI:13903
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "4'-methylgenistein" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [ChemIDplus:]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "olmelin" RELATED [ChEBI:]
synonym: "Biochanin A" EXACT [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755
is_a: CHEBI:38756
relationship: is_conjugate_acid_of CHEBI:58194

[Term]
id: CHEBI:28556
name: biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
alt_id: CHEBI:31287
alt_id: CHEBI:20677
alt_id: CHEBI:2152
def: "A beta-D-glucoside that has formula C25H24O13." []
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [IUBMB:]
synonym: "Biochanin A 7-O-beta-D-glucoside 6''-O-malonate" RELATED [KEGG COMPOUND:]
synonym: "Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "C25H24O13" RELATED FORMULA [ChEBI:]
synonym: "C25H24O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRCBYTZZZFFKEN-RBZNUJCTSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58577
is_a: CHEBI:22798

[Term]
id: CHEBI:28751
name: biochanin A 7-O-beta-D-glucoside
alt_id: CHEBI:3106
alt_id: CHEBI:22877
def: "A beta-D-glucoside that has formula C22H22O10." []
synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "biochanin A 7-O-beta-D-glucoside" EXACT [IUBMB:]
synonym: "Biochanin A-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C22H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFEUICHQZGNOHD-RECXWPGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:15712
name: 2,3-dihydrobiochanin A
alt_id: CHEBI:14143
alt_id: CHEBI:4554
alt_id: CHEBI:23731
def: "The 2,3-dihydro derivative of biochanin A." []
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydrobiochanin A" EXACT [IUBMB:]
synonym: "Dihydrobiochanin A" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG COMPOUND:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741
relationship: is_conjugate_acid_of CHEBI:57480

[Term]
id: CHEBI:28206
name: 2'-hydroxyisoflavone
alt_id: CHEBI:19269
alt_id: CHEBI:844
is_a: CHEBI:38755

[Term]
id: CHEBI:8600
name: prunetin
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [ChEBI:]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prunetin" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756
is_a: CHEBI:38755

[Term]
id: CHEBI:50399
name: 3',4',7-trihydroxyisoflavone
alt_id: CHEBI:33177
alt_id: CHEBI:34315
def: "A hydroxyisoflavone that has formula C15H10O5." []
synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3',4',7-trihydroxyisoflavone" EXACT [ChemIDplus:]
synonym: "3',4',7-Trihydroxyisoflavone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:55465
name: 7-hydroxyisoflavones
def: "A hydroxyisoflavone compound having a hydroxy group at the 7-position." []
is_a: CHEBI:38755

[Term]
id: CHEBI:18088
name: formononetin
alt_id: CHEBI:14279
alt_id: CHEBI:24086
alt_id: CHEBI:18194
alt_id: CHEBI:5146
def: "A methoxyisoflavone that has formula C16H12O4." []
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "formononetin" EXACT [UniProt:]
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI:]
synonym: "Formononetin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755
is_a: CHEBI:38756

[Term]
id: CHEBI:7775
name: ononin
synonym: "Ononin" EXACT [KEGG COMPOUND:]
synonym: "3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formononetin glucoside" RELATED [ChemIDplus:]
synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17678
name: 2'-hydroxyformononetin
alt_id: CHEBI:19268
alt_id: CHEBI:11401
alt_id: CHEBI:843
def: "A hydroxyisoflavone that has formula C16H12O5." []
synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-hydroformononetin" RELATED [ChEBI:]
synonym: "2'-Hydroxyformononetin" EXACT [KEGG COMPOUND:]
synonym: "2'-Hydroformononetin" RELATED [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKHHKXCBFHUOHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:61312
name: 5-hydroxypseudobaptigenin
def: "A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7, and with the phenyl group at position 3 replaced by a 1,3-benzodioxol-5-yl group." []
synonym: "5,7-dihydroxy-3',4'-(methylenedioxy)isoflavone" RELATED [ChEBI:]
synonym: "3-(benzo[d][1,3]dioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one" RELATED [ChEBI:]
synonym: "3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "C16H10O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNFXYMBRFDJYCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755
relationship: is_conjugate_acid_of CHEBI:61339

[Term]
id: CHEBI:8602
name: pseudobaptigenin
def: "A hydroxyisoflavone in which the hydroxy group is at position 7 and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group." []
synonym: "3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "psi-baptigenin" RELATED [ChemIDplus:]
synonym: "7-hydroxy-3',4'-(methylenedioxy)isoflavone" RELATED [ChEBI:]
synonym: "pseudobaptisin aglycone" RELATED [ChEBI:]
synonym: "pseudobaptigenin" EXACT [UniProt:]
synonym: "C16H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755

[Term]
id: CHEBI:8359
name: pratensein
def: "A hydroxyisoflavone in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position." []
synonym: "3'-hydroxy-biochanin A" RELATED [ChEBI:]
synonym: "3'-hydroxybiochanin A" RELATED [ChEBI:]
synonym: "Pratensein" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "3',5,7-trihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:]
synonym: "5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7,3'-trihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38755
relationship: is_conjugate_acid_of CHEBI:61323
is_a: CHEBI:38756

[Term]
id: CHEBI:38756
name: methoxyisoflavone
synonym: "methoxyisoflavones" RELATED [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:12257
name: 7-methoxyisoflavone
alt_id: CHEBI:668067
def: "A methoxyisoflavone that has formula C16H12O3." []
synonym: "7-methoxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-methoxy-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "C16H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IECSQLKWZBEUGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756

[Term]
id: CHEBI:1734
name: 4'-O-methylisoflavone
alt_id: CHEBI:11914
alt_id: CHEBI:20254
def: "A methoxyisoflavone that has formula C16H12O3." []
synonym: "3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-methoxyisoflavone" RELATED [UniProt:]
synonym: "4'-O-Methylisoflavone" EXACT [KEGG COMPOUND:]
synonym: "C16H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIKPNWPEMPODJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38756

[Term]
id: CHEBI:23403
name: coumarins
is_a: CHEBI:38445
is_a: CHEBI:26004

[Term]
id: CHEBI:28126
name: 5,6,7-trimethoxycoumarin
alt_id: CHEBI:1993
alt_id: CHEBI:20508
is_a: CHEBI:23403

[Term]
id: CHEBI:28184
name: 7-ethoxycoumarin
alt_id: CHEBI:20789
alt_id: CHEBI:2263
def: "A coumarin that has formula C11H10O3." []
synonym: "7-ethoxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "Ethylumbelliferone" RELATED [NIST Chemistry WebBook:]
synonym: "herniarin" RELATED [ChEBI:]
synonym: "7-Ethoxycoumarin" EXACT [KEGG COMPOUND:]
synonym: "C11H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIFAQMGORKPVDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:28794
name: coumarin
alt_id: CHEBI:41552
alt_id: CHEBI:23402
alt_id: CHEBI:3906
alt_id: CHEBI:101256
def: "A chromenone having the keto group located at the 2-position." []
synonym: "2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-benzo[b]pyran-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "o-hydroxycinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "Cumarin" RELATED [KEGG COMPOUND:]
synonym: "Benzo-a-pyrone" RELATED [KEGG COMPOUND:]
synonym: "cis-o-Coumarinic acid lactone" RELATED [KEGG COMPOUND:]
synonym: "o-Hydroxycinnamic acid lactone" RELATED [KEGG COMPOUND:]
synonym: "2H-1-Benzopyran-2-one" RELATED [KEGG COMPOUND:]
synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" RELATED [KEGG COMPOUND:]
synonym: "Rattex" RELATED [KEGG COMPOUND:]
synonym: "5,6-Benzo-2-pyrone" RELATED [KEGG COMPOUND:]
synonym: "Coumarine" RELATED [KEGG COMPOUND:]
synonym: "Tonka bean camphor" RELATED [KEGG COMPOUND:]
synonym: "1,2-Benzopyrone" RELATED [KEGG COMPOUND:]
synonym: "Coumarinic anhydride" RELATED [KEGG COMPOUND:]
synonym: "C9H6O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1ccc2ccccc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:16151
name: 3,4-dihydrocoumarin
alt_id: CHEBI:23737
alt_id: CHEBI:4560
alt_id: CHEBI:14147
def: "A chromanone that has formula C9H8O2." []
synonym: "o-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:]
synonym: "chroman-2-one" RELATED [IUPAC:]
synonym: "oxochroman" RELATED [ChemIDplus:]
synonym: "2-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:]
synonym: "3,4-dihydro-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzodihydropyrone" RELATED [ChemIDplus:]
synonym: "2-chromanone" RELATED [ChemIDplus:]
synonym: "melilotin" RELATED [ChemIDplus:]
synonym: "hydrocoumarin" RELATED [ChemIDplus:]
synonym: "melilotic acid lactone" RELATED [ChemIDplus:]
synonym: "o-hydroxyhydrocinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "melilotic lactone" RELATED [ChemIDplus:]
synonym: "melilotol" RELATED [ChemIDplus:]
synonym: "3,4-dihydro-2H-chromen-2-one" RELATED [ChEBI:]
synonym: "3,4-dihydrocoumarin" EXACT [ChEBI:]
synonym: "3,4-Dihydrocoumarin" EXACT [KEGG COMPOUND:]
synonym: "Dihydrocoumarin" RELATED [KEGG COMPOUND:]
synonym: "C9H8O2" RELATED FORMULA [ChEBI:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38763

[Term]
id: CHEBI:24128
name: furanocoumarin
synonym: "furanocoumarins" RELATED [ChEBI:]
is_a: CHEBI:23403
is_a: CHEBI:39432

[Term]
id: CHEBI:26369
name: psoralens
is_a: CHEBI:24128

[Term]
id: CHEBI:28329
name: trioxsalen
alt_id: CHEBI:20282
alt_id: CHEBI:1758
def: "7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis." []
synonym: "trioxysalene" RELATED INN [ChemIDplus:]
synonym: "2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxysalen" RELATED INN [ChEBI:]
synonym: "trioxisaleno" RELATED INN [ChemIDplus:]
synonym: "6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "trioxysalenum" RELATED INN [ChemIDplus:]
synonym: "2',4,8-Trimethylpsoralen" RELATED [NIST Chemistry WebBook:]
synonym: "Trimethylpsoralen" RELATED [ChemIDplus:]
synonym: "4,5',8-Trimethylpsoralen" RELATED [ChemIDplus:]
synonym: "4,8,5'-Trimethylpsoralen" RELATED [KEGG COMPOUND:]
synonym: "Trioxysalen" RELATED [KEGG COMPOUND:]
synonym: "Trioxsalen" EXACT [KEGG COMPOUND:]
synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:28853
name: isopimpinellin
alt_id: CHEBI:23815
alt_id: CHEBI:6040
def: "A psoralen that has formula C13H10O5." []
synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8-Dimethoxypsoralen" RELATED [ChemIDplus:]
synonym: "5,8-Dimethoxypsoralene" RELATED [ChemIDplus:]
synonym: "Isopimpinellin" EXACT [KEGG COMPOUND:]
synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2ccoc2c(OC)c2oc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:27616
name: psoralen
alt_id: CHEBI:8615
alt_id: CHEBI:378534
alt_id: CHEBI:26368
def: "A furanocoumarin that is 7H-furo[3,2-g]chromene having a keto group at position 7." []
synonym: "7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "psoralene" RELATED [ChEBI:]
synonym: "furocoumarin" RELATED [ChemIDplus:]
synonym: "furo[4',5':6,7]coumarin" RELATED [NIST Chemistry WebBook:]
synonym: "3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "psoralen" EXACT [UniProt:]
synonym: "6-hydroxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "Manaderm" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "furo[2',3':7,6]coumarin" RELATED [NIST Chemistry WebBook:]
synonym: "6,7-furanocoumarin" RELATED [NIST Chemistry WebBook:]
synonym: "Ficusin" RELATED [KEGG COMPOUND:]
synonym: "Psoralen" EXACT [KEGG COMPOUND:]
synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C11H6O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1ccc2cc3ccoc3cc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:18293
name: 5-methoxypsoralen
alt_id: CHEBI:12714
alt_id: CHEBI:20599
alt_id: CHEBI:21959
alt_id: CHEBI:2087
alt_id: CHEBI:12142
alt_id: CHEBI:3067
def: "A 5-methoxyfurocoumarin that has formula C12H8O4." []
synonym: "Heraclin" RELATED [ChemIDplus:]
synonym: "5-methoxypsoralene" RELATED [ChEBI:]
synonym: "4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "Majudin" RELATED [ChemIDplus:]
synonym: "Bergaptene" RELATED [ChemIDplus:]
synonym: "4-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "bergapten" RELATED [UniProt:]
synonym: "5-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:]
synonym: "O-Methylbergaptol" RELATED [KEGG COMPOUND:]
synonym: "5-Methoxypsoralen" EXACT [KEGG COMPOUND:]
synonym: "Bergapten" RELATED [KEGG COMPOUND:]
synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369
is_a: CHEBI:52061

[Term]
id: CHEBI:17377
name: bergaptol
alt_id: CHEBI:13894
alt_id: CHEBI:12136
alt_id: CHEBI:22756
alt_id: CHEBI:22755
alt_id: CHEBI:3068
def: "A 5-hydroxyfurocoumarin that has formula C11H6O4." []
synonym: "4-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:]
synonym: "Bergaptol" EXACT [KEGG COMPOUND:]
synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369
is_a: CHEBI:52058

[Term]
id: CHEBI:49080
name: marmesin
def: "A psoralen that has formula C14H14O4." []
synonym: "2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:6695
name: (+)-marmesin
def: "A marmesin that has formula C14H14O4." []
synonym: "S-(+)-marmesin" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7S)-marmesin" RELATED [UniProt:]
synonym: "(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-marmesin" RELATED [ChemIDplus:]
synonym: "Marmesin" RELATED [KEGG COMPOUND:]
synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49080

[Term]
id: CHEBI:49083
name: (-)-marmesin
def: "A marmesin that has formula C14H14O4." []
synonym: "(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49080

[Term]
id: CHEBI:50100
name: 3-(ethoxycarbonyl)psoralen
def: "A psoralen that has formula C14H10O5." []
synonym: "3-Carbethoxypsoralen" RELATED [ChemIDplus:]
synonym: "ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethoxycarbonylpsoralen" RELATED [ChemIDplus:]
synonym: "3-CPs" RELATED [ChemIDplus:]
synonym: "Ethyl 3-psoralencarboxylate" RELATED [ChemIDplus:]
synonym: "C14H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)c1cc2cc3ccoc3cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFQAMEDTKHNQTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:2082
name: 5-hydroxyxanthotoxin
def: "A psoralen that has formula C12H8O5." []
synonym: "4-hydroxy-9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-8-methoxypsoralen" RELATED [ChEBI:]
synonym: "5-Hydroxyxanthotoxin" EXACT [KEGG COMPOUND:]
synonym: "C12H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2occc2c(O)c2ccc(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPFCGZWOHNGDSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26369

[Term]
id: CHEBI:18358
name: methoxsalen
alt_id: CHEBI:12715
alt_id: CHEBI:10068
alt_id: CHEBI:21960
alt_id: CHEBI:101063
alt_id: CHEBI:12268
alt_id: CHEBI:40342
alt_id: CHEBI:27330
alt_id: CHEBI:27331
def: "7H-Furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis." []
synonym: "9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-methoxypsoralen" RELATED [ChemIDplus:]
synonym: "6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "8-MOP" RELATED [ChemIDplus:]
synonym: "Ultra Mop" RELATED BRAND_NAME [DrugBank:]
synonym: "8-methoxy-4',5':6,7-furocoumarin" RELATED [NIST Chemistry WebBook:]
synonym: "Oxsoralen" RELATED BRAND_NAME [DrugBank:]
synonym: "Uvadex" RELATED BRAND_NAME [DrugBank:]
synonym: "8-methoxy-[furano-3'.2':6.7-coumarin]" RELATED [ChemIDplus:]
synonym: "8-methoxy-2',3',6,7-furocoumarin" RELATED [ChemIDplus:]
synonym: "9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "8-MP" RELATED [NIST Chemistry WebBook:]
synonym: "Meloxine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Meladinine" RELATED BRAND_NAME [DrugBank:]
synonym: "Xanthotoxin" RELATED [KEGG COMPOUND:]
synonym: "Methoxsalen" EXACT [KEGG COMPOUND:]
synonym: "8-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:]
synonym: "O-methylxanthotoxol" RELATED [ChEBI:]
synonym: "METHOXSALEN" EXACT [PDBeChem:]
synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2occc2cc2ccc(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:28928
name: angelicin
alt_id: CHEBI:2717
alt_id: CHEBI:24918
def: "A furanocoumarin that has formula C11H6O3." []
synonym: "2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Angelicin" EXACT [KEGG COMPOUND:]
synonym: "Isopsoralen" RELATED [KEGG COMPOUND:]
synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2ccc3occc3c2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:52025
name: 8-hydroxyfurocoumarin
def: "A furanocoumarin which bears a hydroxy group at position 8." []
synonym: "8-hydroxyfuranocoumarin" RELATED [ChEBI:]
synonym: "8-hydroxyfurocoumarins" RELATED [ChEBI:]
synonym: "an 8-hydroxyfurocoumarin" RELATED [IUBMB:]
synonym: "8-hydroxyfuranocoumarins" RELATED [ChEBI:]
synonym: "C11HO4R5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:15709
name: xanthotoxol
alt_id: CHEBI:15325
alt_id: CHEBI:10069
alt_id: CHEBI:27332
alt_id: CHEBI:12267
def: "A 8-hydroxyfurocoumarin that has formula C11H6O4." []
synonym: "9-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:]
synonym: "Xanthotoxol" EXACT [KEGG COMPOUND:]
synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c2occc2cc2ccc(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52025

[Term]
id: CHEBI:52028
name: 8-methoxyfurocoumarin
def: "A furanocoumarin which bears a methoxy group at position 8." []
synonym: "8-methoxyfurocoumarins" RELATED [SUBMITTER:]
synonym: "8-methoxyfuranocoumarin" RELATED [ChEBI:]
synonym: "an 8-methoxyfurocoumarin" RELATED [SUBMITTER:]
synonym: "8-methoxyfuranocoumarins" RELATED [ChEBI:]
synonym: "C12H3O4R5" RELATED FORMULA [ChEBI:]
synonym: "COc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:52058
name: 5-hydroxyfurocoumarin
def: "A furanocoumarin which bears a hydroxy group at position 5." []
synonym: "5-hydroxyfuranocoumarin" RELATED [SUBMITTER:]
synonym: "5-hydroxyfurocoumarins" RELATED [SUBMITTER:]
synonym: "5-hydroxyfuranocoumarins" RELATED [SUBMITTER:]
synonym: "an 5-hydroxyfurocoumarin" RELATED [SUBMITTER:]
synonym: "C11HO4R5" RELATED FORMULA [SUBMITTER:]
synonym: "Oc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:52061
name: 5-methoxyfurocoumarin
def: "A furanocoumarin which bears a methoxy group at position 5." []
synonym: "5-methoxyfuranocoumarins" RELATED [SUBMITTER:]
synonym: "5-methoxyfurocoumarins" RELATED [SUBMITTER:]
synonym: "an 5-methoxyfurocoumarin" RELATED [SUBMITTER:]
synonym: "5-methoxyfuranocoumarin" RELATED [SUBMITTER:]
synonym: "C12H3O4R5" RELATED FORMULA [SUBMITTER:]
synonym: "COc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:37912
name: hydroxycoumarin
alt_id: CHEBI:24692
alt_id: CHEBI:24691
synonym: "hydroxycoumarins" RELATED [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:17313
name: 7,8-dihydroxycoumarin
alt_id: CHEBI:12246
alt_id: CHEBI:2252
alt_id: CHEBI:20770
def: "A hydroxycoumarin that has formula C9H6O4." []
synonym: "7,8-Dihydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "7,8-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Daphnetol" RELATED [ChemIDplus:]
synonym: "7,8-Dihydroxycoumarin" EXACT [KEGG COMPOUND:]
synonym: "Daphnetin" RELATED [KEGG COMPOUND:]
synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc(=O)oc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATEFPOUAMCWAQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:17989
name: daphnin
alt_id: CHEBI:14096
alt_id: CHEBI:4322
alt_id: CHEBI:23561
def: "A beta-D-glucoside that has formula C15H16O9." []
synonym: "8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin" RELATED [IUPAC:]
synonym: "Daphnin" EXACT [KEGG COMPOUND:]
synonym: "7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one" RELATED [ChEBI:]
synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOIXTKAYCMNVMY-PVOAASPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:27510
name: umbelliferone
alt_id: CHEBI:27187
alt_id: CHEBI:9858
alt_id: CHEBI:27188
def: "A hydroxycoumarin that has formula C9H6O3." []
synonym: "7-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "skimmetin" RELATED [ChemIDplus:]
synonym: "beta-umbelliferone" RELATED [NIST Chemistry WebBook:]
synonym: "hydrangin" RELATED [ChemIDplus:]
synonym: "Umbelliferone" EXACT [KEGG COMPOUND:]
synonym: "7-Hydroxycoumarin" RELATED [KEGG COMPOUND:]
synonym: "C9H6O3" RELATED FORMULA [ChEBI:]
synonym: "C9H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:17224
name: 4-methylumbelliferone
alt_id: CHEBI:20452
alt_id: CHEBI:12030
alt_id: CHEBI:1903
alt_id: CHEBI:110550
def: "An umbelliferone derivative having a 4-methyl substituent" []
synonym: "hymecromonum" RELATED INN [ChemIDplus:]
synonym: "7-Hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran" RELATED [ChemIDplus:]
synonym: "himecromona" RELATED INN [ChemIDplus:]
synonym: "7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Hydroxy-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "Imecromone" RELATED [NIST Chemistry WebBook:]
synonym: "7-Hydroxy-4-methyl-2-oxo-3-chromene" RELATED [NIST Chemistry WebBook:]
synonym: "hymecromone" RELATED INN [KEGG DRUG:]
synonym: "4-Methyl-7-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "beta-Methylumbelliferone" RELATED [ChemIDplus:]
synonym: "Hymecromone" RELATED [KEGG COMPOUND:]
synonym: "4-Methylumbelliferone" EXACT [KEGG COMPOUND:]
synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C10H8O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:38620
name: chlorferron
def: "An organochlorine compound that has formula C10H7ClO3." []
synonym: "3-chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "7-Hydroxy-4-methyl-3-chlorocoumarin" RELATED [ChemIDplus:]
synonym: "Chlorferone" RELATED [ChemIDplus:]
synonym: "3-Chloro-7-hydroxy-4-methyl-2-benzopyrone" RELATED [ChemIDplus:]
synonym: "3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-4-methyl-7-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "C10H7ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1c(Cl)c(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODZHLDRQCZXQFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:17488
name: scopoletin
alt_id: CHEBI:9057
alt_id: CHEBI:26611
alt_id: CHEBI:15067
alt_id: CHEBI:210840
def: "A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6." []
synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methoxy-7-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "6-O-Methylesculetin" RELATED [ChemIDplus:]
synonym: "7-hydroxy-6-methoxycoumarin" RELATED [ChEBI:]
synonym: "6-Methylesculetin" RELATED [ChemIDplus:]
synonym: "Scopoletin" EXACT [KEGG COMPOUND:]
synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C10H8O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2ccc(=O)oc2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:16065
name: scopolin
alt_id: CHEBI:26612
alt_id: CHEBI:9058
alt_id: CHEBI:15068
def: "A beta-D-glucoside that has formula C16H18O9." []
synonym: "6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChEBI:]
synonym: "Scopolin" EXACT [KEGG COMPOUND:]
synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:33678
name: 7-hydroxycoumarin O(7)-glucosiduronic acid
def: "A beta-D-glucosiduronic acid that has formula C15H14O9." []
synonym: "2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxycoumarin O-glucuronide" RELATED [ChEBI:]
synonym: "7-Hydroxycoumarin glucuronide" RELATED [ChemIDplus:]
synonym: "2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:]
synonym: "C15H14O9" RELATED FORMULA [ChemIDplus:]
synonym: "C15H14O9" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRYLPCLGPXGILY-DKBOKBLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:53111
name: 3-acetyl-7-beta-D-glucopyranosyloxycoumarin
def: "A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent." []
synonym: "3-acetyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18O9" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYVGMGQCZKBVDT-OWVAZHOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:51660
name: 6,8-difluoro-7-hydroxy-4-methylcoumarin
def: "A hydroxycoumarin that has formula C10H6F2O3." []
synonym: "6,8-difluoro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "DiFMU" RELATED [ChEBI:]
synonym: "C10H6F2O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLENVBUPWUQAGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:52126
name: marina blue dye
def: "A carbohydrazide that has formula C12H10F2N2O4." []
synonym: "2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10F2N2O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10F2N2O4/c1-4-5-2-7(13)10(18)9(14)11(5)20-12(19)6(4)3-8(17)16-15/h2,18H,3,15H2,1H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNAHXFRERYYDHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:53766
name: acenocoumarol
alt_id: CHEBI:494206
def: "A 4-hydroxycoumarin compound having a 1-(4-nitrophenyl)-3-oxo-1-butyl group at the 3-position." []
synonym: "3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [NIST Chemistry WebBook:]
synonym: "Acenocoumarin" RELATED [KEGG DRUG:]
synonym: "Nicumalon" RELATED [DrugBank:]
synonym: "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "acenocoumarolum" RELATED INN [DrugBank:]
synonym: "Nitrowarfarin" RELATED [DrugBank:]
synonym: "Acenocumarolo" RELATED [ChemIDplus:]
synonym: "Acenokumarin" RELATED [ChemIDplus:]
synonym: "acenocoumarol" RELATED INN [KEGG DRUG:]
synonym: "Nicoumalone" RELATED [DrugBank:]
synonym: "Nitrovarfarian" RELATED [DrugBank:]
synonym: "Nitrophenylacetylethyl-4-hydroxycoumarine" RELATED [DrugBank:]
synonym: "4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "C19H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37912

[Term]
id: CHEBI:53768
name: (R)-acenocoumarol
def: "The (R)-enantiomer of acenocoumarol." []
synonym: "4-hydroxy-3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "acenocoumarolum" RELATED INN [DrugBank:]
synonym: "acenocoumarol" RELATED INN [ChEBI:]
synonym: "C19H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C[C@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53766

[Term]
id: CHEBI:53769
name: (S)-acenocoumarol
def: "The (R)-enantiomer of acenocoumarol." []
synonym: "(-)-Acenocoumarin" RELATED [ChemIDplus:]
synonym: "acenocoumarolum" RELATED INN [DrugBank:]
synonym: "acenocoumarol" RELATED INN [ChEBI:]
synonym: "C19H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53766

[Term]
id: CHEBI:4513
name: dicoumarol
alt_id: CHEBI:469386
def: "A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group." []
synonym: "bis(4-hydroxycoumarin-3-yl)methane" RELATED [ChemIDplus:]
synonym: "di-(4-hydroxy-3-coumarinyl)methane" RELATED [ChemIDplus:]
synonym: "3,3'-methylene-bis(4-hydroxycoumarine)" RELATED [ChemIDplus:]
synonym: "dicoumarol" RELATED INN [ChEBI:]
synonym: "bis-hydroxycoumarin" RELATED [NIST Chemistry WebBook:]
synonym: "3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-methylen-bis(4-hydroxy-cumarin)" RELATED [ChemIDplus:]
synonym: "bis-3,3'-(4-hydroxycoumarinyl)methane" RELATED [ChemIDplus:]
synonym: "3,3'-methylenebis(4-hydroxy-2H-1-benzopyran-2-one)" RELATED [ChemIDplus:]
synonym: "3,3'-methylenebis(4-hydroxy-1,2-benzopyrone)" RELATED [ChemIDplus:]
synonym: "3,3'-methylenebis(4-hydroxycoumarin)" RELATED [ChemIDplus:]
synonym: "dicumarol" RELATED INN [ChemIDplus:]
synonym: "dicoumarolum" RELATED INN [ChemIDplus:]
synonym: "Dicumarol" RELATED [KEGG COMPOUND:]
synonym: "Dicoumarol" EXACT [KEGG COMPOUND:]
synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:490095
name: esculetin
alt_id: CHEBI:4852
alt_id: CHEBI:605090
def: "Umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light." []
synonym: "esculin aglucon" RELATED [ChemIDplus:]
synonym: "cichoriin aglucon" RELATED [ChemIDplus:]
synonym: "6,7-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-dihydroxycoumarin" RELATED [ChemIDplus:]
synonym: "cichoriin aglycon" RELATED [ChemIDplus:]
synonym: "esculin aglycon" RELATED [ChemIDplus:]
synonym: "cichorigenin" RELATED [ChEBI:]
synonym: "aesculetin" RELATED [ChEBI:]
synonym: "6,7-dihydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "Esculetin" EXACT [KEGG COMPOUND:]
synonym: "esculetin" EXACT [ChEMBL:]
synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2ccc(=O)oc2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37912

[Term]
id: CHEBI:51769
name: 7-aminocoumarin
def: "A compound that contains a 7-amino-2H-chromen-2-one skeleton." []
synonym: "7-aminocoumarins" RELATED [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:51771
name: coumarin 120
def: "A 7-aminocoumarin that has formula C10H9NO2." []
synonym: "7-amino-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Amino-4-methylcoumarin" RELATED [ChemIDplus:]
synonym: "C10H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(=O)oc2cc(N)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLNDAGDHSLMOKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51772
name: coumarin 151
def: "A 7-aminocoumarin that has formula C10H6F3NO2." []
synonym: "7-Amino-4-(trifluoromethyl)coumarin" RELATED [ChemIDplus:]
synonym: "7-amino-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBNOVHJXQSHGRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51774
name: coumarin 480
def: "A 7-aminocoumarin that has formula C16H17NO2." []
synonym: "9-methyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,5,6-1H,4H-Tetrahydro-8-methylquinolazino-(9,9a,1-gh)coumarin" RELATED [ChemIDplus:]
synonym: "Coumarin 102" RELATED [ChemIDplus:]
synonym: "C16H17NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHXMPURWMSJENN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51936
name: cellTracker violet BMQC
def: "An organobromine compound that has formula C16H16BrNO2." []
synonym: "2,3,6,7-tetrahydro-9-bromomethyl-1H,5H-quinolizino(9,1-gh)coumarin" RELATED [ChEBI:]
synonym: "9-(bromomethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16BrNO2" RELATED FORMULA [ChEBI:]
synonym: "BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUCQXFOKBWJOHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
relationship: has_parent_hydride CHEBI:51774

[Term]
id: CHEBI:51773
name: coumarin 153
def: "A 7-aminocoumarin that has formula C16H14F3NO2." []
synonym: "1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one,2,3,6,7-tetrahydro-9-(trifluoromethyl)-" RELATED [ChemIDplus:]
synonym: "2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one" RELATED [ChemIDplus:]
synonym: "9-(trifluoromethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSSSHNJONFTXHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51775
name: coumarin 152
def: "A 7-aminocoumarin that has formula C12H10F3NO2." []
synonym: "2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:]
synonym: "7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDTAEYOYAZPLIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51776
name: coumarin 500
def: "A 7-aminocoumarin that has formula C12H10F3NO2." []
synonym: "7-(Ethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "7-(ethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZTMNDOZYLMFQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51777
name: coumarin 481
def: "A 7-aminocoumarin that has formula C14H14F3NO2." []
synonym: "7-(diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coumarin 152A" RELATED [ChEBI:]
synonym: "7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:]
synonym: "C14H14F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIMOXRDVWDLOHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51778
name: coumarin 522
def: "A 7-aminocoumarin that has formula C14H12F3NO2." []
synonym: "6,7,8,9-Tetrahydro-9-methyl-4-(trifluoromethyl)-2H-pyrano(3,2-q)quinolin-2-one" RELATED [ChemIDplus:]
synonym: "9-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCCc2cc3c(cc(=O)oc3cc12)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMVPLRZGEHZIEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51896
name: C545T
def: "A 7-aminocoumarin that has formula C26H26N2O2S." []
synonym: "Coumarin 545T" RELATED [ChEBI:]
synonym: "10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H26N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSDMPJCOOXURQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769
is_a: CHEBI:37947

[Term]
id: CHEBI:51938
name: coumarin 460
def: "A 7-aminocoumarin that has formula C14H17NO2." []
synonym: "4-Methyl-7-(diethylamino)coumarin" RELATED [ChemIDplus:]
synonym: "Coumarin 1" RELATED [ChEBI:]
synonym: "Coumarin 47" RELATED [ChEBI:]
synonym: "7-(diethylamino)-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFYCEAFSNDLKSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51939
name: coumarin 30
def: "A 7-aminocoumarin that has formula C21H21N3O2." []
synonym: "7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone" RELATED [ChemIDplus:]
synonym: "7-(diethylamino)-4-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H21N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H21N3O2/c1-4-24(5-2)14-10-11-15-16(13-20(25)26-19(15)12-14)21-22-17-8-6-7-9-18(17)23(21)3/h6-13H,4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRUYYVYCSJCVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51941
name: coumarin 343
def: "A 7-aminocoumarin that has formula C16H15NO4." []
synonym: "11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coumarin 519" RELATED [ChEBI:]
synonym: "C16H15NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCDCNGXPPGQERR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51940
name: coumarin 504
def: "A 7-aminocoumarin that has formula C18H19NO4." []
synonym: "Coumarin 314" RELATED [ChEBI:]
synonym: "ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19NO4" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMJKUPWQKZFFCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:51942
name: coumarin 6
def: "A 7-aminocoumarin that has formula C20H18N2O2S." []
synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-" RELATED [ChemIDplus:]
synonym: "C20H18N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBVAVBCYMYWNOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769

[Term]
id: CHEBI:52119
name: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
def: "A 7-aminocoumarin that has formula C21H17N3O2S." []
synonym: "Macrolex Fluorescence Red G" RELATED [ChEBI:]
synonym: "2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-" RELATED [ChemIDplus:]
synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H17N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NDKYYKABKLOOAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:51769

[Term]
id: CHEBI:52120
name: 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin
def: "A 1,3-benzoxazole that has formula C20H17ClN2O3." []
synonym: "Macrolex Fluorescence Yellow 10GN" RELATED [ChEBI:]
synonym: "3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H17ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBNSBRVOBGWOBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51769
is_a: CHEBI:51548

[Term]
id: CHEBI:5679
name: herniarin
def: "A coumarin that has formula C10H8O3." []
synonym: "Methylumbelliferone" RELATED [ChemIDplus:]
synonym: "7-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "Ayapanin" RELATED [ChemIDplus:]
synonym: "Herniarine" RELATED [ChemIDplus:]
synonym: "7-Methoxycoumarin" RELATED [ChemIDplus:]
synonym: "7-(methyloxy)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:563586
name: 6-methylcoumarin
synonym: "Cc1ccc2oc(=O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:63170
name: N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin
def: "Coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7." []
synonym: "Suc-LY-AMC" RELATED [SUBMITTER:]
synonym: "Suc-leu-tyr-nhmec" RELATED [ChemIDplus:]
synonym: "Suc-Leu-Tyr-AMC" RELATED [SUBMITTER:]
synonym: "N-(3-carboxypropanoyl)-L-leucyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succinyl-leucyl-tyrosyl-4-methyl-7-coumarylamide" RELATED [ChemIDplus:]
synonym: "Suc-Leu-Tyr-MCA" RELATED [ChEBI:]
synonym: "N-(3-carboxy-1-oxopropyl)-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-tyrosinamide" RELATED [ChEBI:]
synonym: "C29H33N3O8" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/t22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIYLNECMTVNMSO-GOTSBHOMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:10033
name: warfarin
synonym: "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin" RELATED [ChEBI:]
synonym: "warfarina" RELATED INN [ChemIDplus:]
synonym: "warfarinum" RELATED INN [ChemIDplus:]
synonym: "3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin" RELATED [ChemIDplus:]
synonym: "3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "warfarin" RELATED INN [ChemIDplus:]
synonym: "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-" RELATED [ChemIDplus:]
synonym: "Zoocoumarin" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Warf 10" RELATED BRAND_NAME [DrugBank:]
synonym: "1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone" RELATED [ChemIDplus:]
synonym: "Coumafene" RELATED [ChemIDplus:]
synonym: "warfarine" RELATED INN [ChemIDplus:]
synonym: "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445
relationship: is_conjugate_acid_of CHEBI:50393

[Term]
id: CHEBI:8898
name: rotenonone
def: "A chromenone that has formula C23H18O7." []
synonym: "(2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rotenonone" EXACT [KEGG COMPOUND:]
synonym: "(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-" RELATED [ChemIDplus:]
synonym: "C23H18O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2c(O1)ccc1c2oc2c(c3cc(OC)c(OC)cc3oc2=O)c1=O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWZIPBGXMLRVIC-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445

[Term]
id: CHEBI:28201
name: rotenone
alt_id: CHEBI:8897
alt_id: CHEBI:26583
def: "A chromenone that has formula C23H22O6." []
synonym: "(-)-rotenone" RELATED [ChemIDplus:]
synonym: "Canex" RELATED [ChemIDplus:]
synonym: "(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-cis-rotenone" RELATED [ChemIDplus:]
synonym: "[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one" RELATED [NIST Chemistry WebBook:]
synonym: "Noxfire" RELATED [ChemIDplus:]
synonym: "Barbasco" RELATED [ChemIDplus:]
synonym: "5'beta-rotenone" RELATED [NIST Chemistry WebBook:]
synonym: "Rotenone" EXACT [KEGG COMPOUND:]
synonym: "C23H22O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445

[Term]
id: CHEBI:50438
name: phenprocoumon
alt_id: CHEBI:494229
def: "A chromenone that has formula C18H18O3." []
synonym: "Phenprocoumarole" RELATED [ChemIDplus:]
synonym: "4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:]
synonym: "phenprocoumonum" RELATED INN [ChEBI:]
synonym: "3-(1'-Phenyl-propyl)-4-oxycoumarin" RELATED [ChemIDplus:]
synonym: "phenprocoumon" RELATED INN [ChemIDplus:]
synonym: "3-(alpha-Ethylbenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fenprocumone" RELATED [DrugBank:]
synonym: "Phenprocumone" RELATED [DrugBank:]
synonym: "fenprocumon" RELATED INN [ChEBI:]
synonym: "Phenprocoumarol" RELATED [ChemIDplus:]
synonym: "3-(alpha-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "3-(1-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:]
synonym: "phenprocoumone" RELATED INN [ChEBI:]
synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" RELATED [ChEMBL:]
synonym: "C18H18O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38445

[Term]
id: CHEBI:47916
name: flavonoid
alt_id: CHEBI:24044
alt_id: CHEBI:13638
alt_id: CHEBI:5077
synonym: "flavonoids" RELATED [ChEBI:]
synonym: "Flavonoid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:23232
is_a: CHEBI:26004

[Term]
id: CHEBI:50128
name: diflavonoid
synonym: "diflavonoid" EXACT [ChEBI:]
synonym: "diflavonoids" RELATED [ChEBI:]
is_a: CHEBI:47916

[Term]
id: CHEBI:2512
name: agathisflavone
def: "A diflavonoid that has formula C30H18O10." []
synonym: "6,8''-Biapigenin" RELATED [KEGG COMPOUND:]
synonym: "Agathisflavone" EXACT [KEGG COMPOUND:]
synonym: "5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H18O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BACLASYRJRZXMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50128

[Term]
id: CHEBI:60951
name: flavonoid phytoalexin
def: "Any of a group of water-soluble phenolic derivatives containing a flavan skeleton, which possess antibiotic activity and are produced by plant tissues in response to infection." []
synonym: "flavonoid phytoalexins" RELATED [ChEBI:]
is_a: CHEBI:47916

[Term]
id: CHEBI:28927
name: sakuranetin
alt_id: CHEBI:8999
alt_id: CHEBI:25487
def: "A flavonoid phytoalexin that has formula C16H14O5." []
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [IUPHAR:]
synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [ChemIDplus:]
synonym: "(2S)-sakuranetin" RELATED [UniProt:]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [IUPHAR:]
synonym: "Sakuranetin" EXACT [KEGG COMPOUND:]
synonym: "Naringenin 7-methyl ether" RELATED [KEGG COMPOUND:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38749
is_a: CHEBI:38738
is_a: CHEBI:60951

[Term]
id: CHEBI:17465
name: phaseollidin hydrate
alt_id: CHEBI:14775
alt_id: CHEBI:25949
alt_id: CHEBI:8045
def: "A flavonoid phytoalexin that has formula C20H22O5." []
synonym: "(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phaseollidin hydrate" EXACT [KEGG COMPOUND:]
synonym: "C20H22O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSSHIKBOZWMDTR-KXBFYZLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38834
is_a: CHEBI:60951

[Term]
id: CHEBI:27741
name: 3'-hydroxyflavonoid
alt_id: CHEBI:13597
alt_id: CHEBI:1346
alt_id: CHEBI:19851
synonym: "3'-hydroxyflavonoids" RELATED [ChEBI:]
synonym: "3'-hydroxyflavonoid" EXACT [UniProt:]
synonym: "3'-Hydroxyflavonoid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:47916

[Term]
id: CHEBI:28412
name: eriodictyol
alt_id: CHEBI:4832
alt_id: CHEBI:23945
alt_id: CHEBI:49606
def: "A tetrahydroxyflavanone that has formula C15H12O6." []
synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "Eriodictiol" RELATED [ChemIDplus:]
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eriodictyol" EXACT [KEGG COMPOUND:]
synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38742
is_a: CHEBI:27741

[Term]
id: CHEBI:28709
name: eriocitrin
alt_id: CHEBI:23944
alt_id: CHEBI:4831
def: "A rutinoside that has formula C27H32O15." []
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eriodictioside" RELATED [ChemIDplus:]
synonym: "Eriodictyol 7-O-rutinoside" RELATED [KEGG COMPOUND:]
synonym: "Eriocitrin" EXACT [KEGG COMPOUND:]
synonym: "C27H32O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMQADRGFMLGFJF-MNPJBKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26587

[Term]
id: CHEBI:17948
name: (+)-taxifolin
alt_id: CHEBI:42225
alt_id: CHEBI:15206
alt_id: CHEBI:90
alt_id: CHEBI:23764
alt_id: CHEBI:18484
alt_id: CHEBI:9415
def: "An optically active form of taxifolin having (2R,3R)-configuration." []
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" RELATED [ChemIDplus:]
synonym: "L-Epicatechin" RELATED [ChemIDplus:]
synonym: "(2R,3R)-dihydroquercetin" RELATED [ChemIDplus:]
synonym: "(-)-Epicatechol" RELATED [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-(-)-Epicatechin" RELATED [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Epicatechin" RELATED [KEGG COMPOUND:]
synonym: "Dihydroquercetin" RELATED [KEGG COMPOUND:]
synonym: "trans-Dihydroquercetin" RELATED [KEGG COMPOUND:]
synonym: "(+)-Dihydroquercetin" RELATED [KEGG COMPOUND:]
synonym: "(+)-Taxifolin" EXACT [KEGG COMPOUND:]
synonym: "Taxifolin" RELATED [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38747
is_a: CHEBI:27741
relationship: is_conjugate_acid_of CHEBI:58329

[Term]
id: CHEBI:38200
name: astilbin
def: "An alpha-L-rhamnoside that has formula C21H22O11." []
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H22O11" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZROGCCBNZBKLEL-MPRHSVQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:48024
name: 3'-hydroxyflavanones
synonym: "a 3'-hydroxyflavanone" RELATED [UniProt:]
is_a: CHEBI:27741
is_a: CHEBI:24697

[Term]
id: CHEBI:48022
name: 3'-hydroxyflavanone
def: "A monohydroxyflavanone in which the hydroxy group is located at position 3'." []
synonym: "2-(3-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:]
synonym: "2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVSPTYZZNUXJHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38748
is_a: CHEBI:48024

[Term]
id: CHEBI:48023
name: (2S)-3'-hydroxyflavanone
def: "A 3'-hydroxyflavanone that has formula C15H12O3." []
synonym: "(2S)-2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVSPTYZZNUXJHN-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48022

[Term]
id: CHEBI:48025
name: 3',5'-dihydroxyflavanone
synonym: "3',5'-dihydroxyflavanones" RELATED [ChEBI:]
synonym: "a 3',5'-dihydroxyflavanone" RELATED [UniProt:]
is_a: CHEBI:48024

[Term]
id: CHEBI:25882
name: dihydrotricetin
def: "A pentahydroxyflavanone that has formula C15H12O7." []
synonym: "5,7,3',4',5'-pentahydroxyflavanone" RELATED [UniProt:]
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=USQXPEWRYWRRJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38745
is_a: CHEBI:48025

[Term]
id: CHEBI:48026
name: (2S)-dihydrotricetin
alt_id: CHEBI:7974
def: "A dihydrotricetin that has formula C15H12O7." []
synonym: "(2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrotricetin" RELATED [KEGG COMPOUND:]
synonym: "Pentahydroxyflavanone" RELATED [KEGG COMPOUND:]
synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USQXPEWRYWRRJD-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25882

[Term]
id: CHEBI:28917
name: dihydromyricetin
alt_id: CHEBI:4576
alt_id: CHEBI:23755
synonym: "rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:]
synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "ampelopsin" RELATED [ChEBI:]
synonym: "C15H12O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38744
is_a: CHEBI:48025
is_a: CHEBI:48039

[Term]
id: CHEBI:48027
name: (-)-dihydromyricetin
def: "A dihydromyricetin that has formula C15H12O8." []
synonym: "(2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:]
synonym: "(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJXSIXMJHKAJOD-CABCVRRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28917

[Term]
id: CHEBI:32330
name: cis-dihydroquercetin
def: "The cis-(2S,3R)-diastereomer of dihydroquercetin." []
synonym: "(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-dihydroquercetin" EXACT [UniProt:]
synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-GJZGRUSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27741
relationship: is_conjugate_acid_of CHEBI:60037

[Term]
id: CHEBI:22865
name: biflavonyl
is_a: CHEBI:47916

[Term]
id: CHEBI:28802
name: flavonols
alt_id: CHEBI:24052
alt_id: CHEBI:13639
def: "Flavonol and its substitution derivatives." []
synonym: "C15H5O3R5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58588
is_a: CHEBI:47916

[Term]
id: CHEBI:52267
name: 7-hydroxyflavonol
def: "Any flavonol carrying a 7-hydroxy substituent." []
synonym: "7-hydroxy-flavonols" RELATED [ChEBI:]
synonym: "a 7-O-hydroxy-flavonol" RELATED [UniProt:]
synonym: "C15H6O4R4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c(O)c2=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28802
relationship: is_conjugate_acid_of CHEBI:60090

[Term]
id: CHEBI:52268
name: flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s
synonym: "a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" RELATED [UniProt:]
synonym: "C42H41O20R5" RELATED FORMULA [SUBMITTER:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:28802

[Term]
id: CHEBI:39436
name: chromenol
alt_id: CHEBI:38675
alt_id: CHEBI:23233
is_a: CHEBI:23232

[Term]
id: CHEBI:27181
name: ubichromenol
is_a: CHEBI:39436

[Term]
id: CHEBI:26104
name: phyllochromenol
is_a: CHEBI:39436

[Term]
id: CHEBI:25183
name: menachromenol
is_a: CHEBI:39436

[Term]
id: CHEBI:38676
name: aminochromene
synonym: "aminochromenes" RELATED [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:50747
name: thiochromene
synonym: "thiochromenes" RELATED [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:50753
name: isoflavonoid
synonym: "isoflavonoids" RELATED [ChEBI:]
synonym: "isoflavonoid" EXACT [ChEBI:]
is_a: CHEBI:26004
is_a: CHEBI:23232

[Term]
id: CHEBI:26377
name: pterocarpan
is_a: CHEBI:50753

[Term]
id: CHEBI:15648
name: (6aR,11aR)-3,9-dihydroxypterocarpan
alt_id: CHEBI:10934
alt_id: CHEBI:18599
alt_id: CHEBI:259
def: "A pterocarpan that has formula C15H12O4." []
synonym: "(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol" RELATED [ChemIDplus:]
synonym: "(6AR,11AR)-3,9-dihydroxypterocarpan" EXACT [ChEBI:]
synonym: "(6aR,11aR)-3,9-Dihydroxypterocarpan" EXACT [KEGG COMPOUND:]
synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODMIEGVTNZNSLD-WFASDCNBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26377

[Term]
id: CHEBI:15649
name: (6aS,11aS)-3,6a,9-trihydroxypterocarpan
alt_id: CHEBI:10935
alt_id: CHEBI:18600
alt_id: CHEBI:260
def: "A pterocarpan that has formula C15H12O5." []
synonym: "(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6AS,11AS)-3,6A,9-trihydroxypterocarpan" EXACT [ChEBI:]
synonym: "(6aS,11aS)-3,6a,9-Trihydroxypterocarpan" EXACT [KEGG COMPOUND:]
synonym: "3,6,9-Trihydroxypterocarpan" RELATED [KEGG COMPOUND:]
synonym: "(-)-Glycinol" RELATED [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMXOFBXZEKTJIK-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26377

[Term]
id: CHEBI:60953
name: isoflavonoid phytoalexin
def: "A group of water-soluble phenolic derivatives isomeric with flavonoids that possess antibiotic activity and are produced by plant tissues in response to infection." []
synonym: "isoflavonoid phytoalexins" RELATED [ChEBI:]
is_a: CHEBI:50753

[Term]
id: CHEBI:17556
name: phaseollidin
alt_id: CHEBI:14774
alt_id: CHEBI:25948
alt_id: CHEBI:8044
def: "An isoflavonoid phytoalexin that has formula C20H20O4." []
synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phaseollidin" EXACT [KEGG COMPOUND:]
synonym: "(-)-Phaseollidin" RELATED [KEGG COMPOUND:]
synonym: "C20H20O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFWYIUYVHYPQNX-JXFKEZNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38834
is_a: CHEBI:60953

[Term]
id: CHEBI:23230
name: chromanes
is_a: CHEBI:38443

[Term]
id: CHEBI:33224
name: chromane
def: "A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3." []
synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:]
synonym: "chromane" EXACT [IUPAC:]
synonym: "Chroman" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-dihydrobenzo[b]pyran" RELATED [ChEBI:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "C1COc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZWXIQHBIQLMPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23230

[Term]
id: CHEBI:38672
name: flavanoid
synonym: "flavanoids" RELATED [ChEBI:]
is_a: CHEBI:23230

[Term]
id: CHEBI:24036
name: flavanol
is_a: CHEBI:38672

[Term]
id: CHEBI:15605
name: (2S)-flavan-4-ol
alt_id: CHEBI:10867
alt_id: CHEBI:187
alt_id: CHEBI:18546
alt_id: CHEBI:18548
def: "A flavanol that has formula C15H14O2." []
synonym: "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-phenylchroman-4-ol" RELATED [ChEBI:]
synonym: "(2S)-Flavan-4-ol" EXACT [KEGG COMPOUND:]
synonym: "(2S)-flavan-4-ol" EXACT [ChEBI:]
synonym: "C15H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTMFRMLVZQOBDR-WUJWULDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24036

[Term]
id: CHEBI:48039
name: dihydroflavonol
alt_id: CHEBI:24035
alt_id: CHEBI:48037
synonym: "dihydroflavonols" RELATED [ChEBI:]
synonym: "a dihydroflavonol" RELATED [UniProt:]
synonym: "Dihydroflavonol" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24036

[Term]
id: CHEBI:48040
name: 2,3-dihydroflavon-3-ol
def: "A 2,3-dihydroflavonol compound having a hydroxy substituent at the 3-position." []
synonym: "Dihydroflavonol" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C(Oc2ccccc2C1=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEDFEBOUHSBQBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48039

[Term]
id: CHEBI:38747
name: taxifolin
synonym: "rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38745
is_a: CHEBI:48039

[Term]
id: CHEBI:41963
name: (-)-taxifolin
alt_id: CHEBI:41959
alt_id: CHEBI:38242
def: "A taxifolin that has formula C15H12O7." []
synonym: "(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE" RELATED [PDBeChem:]
synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-CABCVRRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38747

[Term]
id: CHEBI:27669
name: neoastilbin
alt_id: CHEBI:7499
alt_id: CHEBI:25493
def: "An alpha-L-rhamnoside that has formula C21H22O11." []
synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neoastilbin" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-Taxifolin 3-rhamnoside" RELATED [KEGG COMPOUND:]
synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZROGCCBNZBKLEL-MFSALPCASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27848

[Term]
id: CHEBI:23053
name: catechin
def: "Polyphenolic antioxidant plant metabolites with a flavonoid or flavan-3-ol structure." []
synonym: "catechin" EXACT [ChEBI:]
synonym: "catechins" RELATED [ChEBI:]
is_a: CHEBI:24036

[Term]
id: CHEBI:15600
name: (+)-catechin
alt_id: CHEBI:18443
alt_id: CHEBI:10862
alt_id: CHEBI:18
def: "A polyphenolic antioxidant plant metabolite." []
synonym: "(+)-Cyanidan-3-ol" RELATED [ChemIDplus:]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [ChEBI:]
synonym: "(+)-Catechol" RELATED [ChemIDplus:]
synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [ChemIDplus:]
synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [ChemIDplus:]
synonym: "(+)-Catechin" EXACT [KEGG COMPOUND:]
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [KEGG COMPOUND:]
synonym: "(2R,3S)-(+)-Catechin" RELATED [KEGG COMPOUND:]
synonym: "(2R,3S)-Catechin" RELATED [KEGG COMPOUND:]
synonym: "Cianidanol" RELATED [KEGG COMPOUND:]
synonym: "D-Catechin" RELATED [KEGG COMPOUND:]
synonym: "Cyanidanol" RELATED [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23053

[Term]
id: CHEBI:28117
name: (+)-catechin 7-O-beta-D-xyloside
alt_id: CHEBI:3466
alt_id: CHEBI:23052
def: "A beta-D-xyloside that has formula C20H22O10." []
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Catechin 7-O-beta-D-xyloside" RELATED [KEGG COMPOUND:]
synonym: "C20H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQKKDJWFQBNZBJ-MLYGIHNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27926

[Term]
id: CHEBI:42255
name: (-)-epigallocatechin
alt_id: CHEBI:31029
alt_id: CHEBI:42251
def: "A catechin derivative having (2R,3R)-configuration." []
synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [ChemIDplus:]
synonym: "L-Epigallocatechin" RELATED [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epigallocatechol" RELATED [ChemIDplus:]
synonym: "(-)-Epigallocatechin" EXACT [KEGG COMPOUND:]
synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23053

[Term]
id: CHEBI:27589
name: procyanidin B4
alt_id: CHEBI:26268
alt_id: CHEBI:8447
is_a: CHEBI:23053

[Term]
id: CHEBI:31028
name: (-)-epiafzelechin
def: "A catechin derivative having (2R,3R)-configuration." []
synonym: "(-)-Epiafzelechin" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "epi-Afzelechin" RELATED [KEGG COMPOUND:]
synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSYUFYQTACJFML-UKRRQHHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23053

[Term]
id: CHEBI:17343
name: cis-3,4-leucopelargonidin
alt_id: CHEBI:23287
alt_id: CHEBI:12795
alt_id: CHEBI:10470
def: "A flavanol that has formula C15H14O6." []
synonym: "(2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3,4-leucopelargonidin" EXACT [ChEBI:]
synonym: "cis-3,4-Leucopelargonidin" EXACT [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSVMLWOLZHGCQX-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24036

[Term]
id: CHEBI:15758
name: leucocyanidin
alt_id: CHEBI:6416
alt_id: CHEBI:25020
alt_id: CHEBI:14502
def: "A flavanol that has formula C15H14O7." []
synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" RELATED [IUPAC:]
synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol" RELATED [IUPAC:]
synonym: "3,4-Cyanidiol" RELATED [KEGG COMPOUND:]
synonym: "Leucocianidol" RELATED [KEGG COMPOUND:]
synonym: "Leucocyanidol" RELATED [KEGG COMPOUND:]
synonym: "Leucoanthocyanidol" RELATED [KEGG COMPOUND:]
synonym: "2,3-trans-3,4-cis-Leucocyanidin" RELATED [KEGG COMPOUND:]
synonym: "Resivit" RELATED [KEGG COMPOUND:]
synonym: "3,3',4,4',5,7-Flavanhexol" RELATED [KEGG COMPOUND:]
synonym: "Leukocyanidine" RELATED [KEGG COMPOUND:]
synonym: "Leucocyanidin" EXACT [KEGG COMPOUND:]
synonym: "Procyanidol" RELATED [KEGG COMPOUND:]
synonym: "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" RELATED [KEGG COMPOUND:]
synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBZWTSHAFILOTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24036

[Term]
id: CHEBI:11412
name: (2R,3S,4S)-leucocyanidin
def: "A leucocyanidin that has formula C15H14O7." []
synonym: "2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol" RELATED [ChEBI:]
synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBZWTSHAFILOTE-SOUVJXGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15758

[Term]
id: CHEBI:27686
name: 3-deoxyleucocyanidin
alt_id: CHEBI:20010
alt_id: CHEBI:1497
is_a: CHEBI:24036

[Term]
id: CHEBI:28863
name: flavanones
alt_id: CHEBI:13636
alt_id: CHEBI:24038
alt_id: CHEBI:24054
synonym: "2,3-dihydroflavones" RELATED [ChEBI:]
synonym: "a flavanone" RELATED [UniProt:]
is_a: CHEBI:38672
is_a: CHEBI:38763

[Term]
id: CHEBI:24697
name: hydroxyflavanone
synonym: "hydroxyflavanone" EXACT [ChEBI:]
synonym: "hydroxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:28863

[Term]
id: CHEBI:38739
name: trihydroxyflavanone
synonym: "trihydroxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:28230
name: hesperetin
alt_id: CHEBI:24529
alt_id: CHEBI:5681
def: "A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position." []
synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "(-)-hesperetin" RELATED [ChEBI:]
synonym: "Hesperetin" EXACT [KEGG COMPOUND:]
synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [KEGG COMPOUND:]
synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38738
is_a: CHEBI:38739
relationship: is_conjugate_acid_of CHEBI:61249

[Term]
id: CHEBI:28775
name: hesperidin
alt_id: CHEBI:24530
alt_id: CHEBI:5682
def: "A rutinoside that has formula C28H34O15." []
synonym: "(S)-(--)-hesperidin" RELATED [ChemIDplus:]
synonym: "Hesperidoside" RELATED [ChemIDplus:]
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cirantin" RELATED [ChemIDplus:]
synonym: "Hesperetin 7-O-rutinoside" RELATED [KEGG COMPOUND:]
synonym: "Hesperidin" EXACT [KEGG COMPOUND:]
synonym: "Ciratin" RELATED [KEGG COMPOUND:]
synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26587

[Term]
id: CHEBI:59015
name: hesperetin 7-O-beta-D-glucoside
def: "A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component." []
synonym: "Hesperetin 7-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eriodictiol-7-glucoside" RELATED [ChemIDplus:]
synonym: "C22H24O11" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADSYMQORONDIDD-ZJHVPRRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13637

[Term]
id: CHEBI:59016
name: neohesperidin
alt_id: CHEBI:7504
def: "A hesperitin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." []
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "C28H34O15" RELATED FORMULA [ChEBI:]
synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARGKVCXINMKCAZ-UZRWAPQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25495

[Term]
id: CHEBI:28103
name: pinobanksin
alt_id: CHEBI:26136
alt_id: CHEBI:8219
is_a: CHEBI:38739

[Term]
id: CHEBI:27587
name: garbanzol
alt_id: CHEBI:5275
alt_id: CHEBI:24200
is_a: CHEBI:38739

[Term]
id: CHEBI:27725
name: butin
alt_id: CHEBI:22962
alt_id: CHEBI:3239
is_a: CHEBI:38739

[Term]
id: CHEBI:50202
name: naringenin
def: "A trihydroxyflavanone that has formula C15H12O5." []
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38739

[Term]
id: CHEBI:17846
name: (S)-naringenin
alt_id: CHEBI:25488
alt_id: CHEBI:25484
alt_id: CHEBI:7483
alt_id: CHEBI:44288
alt_id: CHEBI:14640
def: "A naringenin that has formula C15H12O5." []
synonym: "(-)-(2S)-naringenin" RELATED [IUBMB:]
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:]
synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',5,7-trihydroxyflavanone" RELATED [ChEBI:]
synonym: "Naringenin" RELATED [KEGG COMPOUND:]
synonym: "4',5,7-Trihydroxyflavanone" RELATED [KEGG COMPOUND:]
synonym: "NARINGENIN" RELATED [PDBeChem:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50202
relationship: is_conjugate_acid_of CHEBI:58292

[Term]
id: CHEBI:28327
name: naringenin 7-O-beta-D-glucoside
alt_id: CHEBI:7484
alt_id: CHEBI:25485
def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O10." []
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "Prunin" RELATED [KEGG COMPOUND:]
synonym: "Naringenin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C21H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13637

[Term]
id: CHEBI:28705
name: narirutin
alt_id: CHEBI:7486
alt_id: CHEBI:25489
def: "A rutinoside that has formula C27H32O14." []
synonym: "Isonaringenin" RELATED [ChemIDplus:]
synonym: "Isonaringin" RELATED [ChemIDplus:]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Narirutin" EXACT [KEGG COMPOUND:]
synonym: "Naringenin 7-O-rutinoside" RELATED [KEGG COMPOUND:]
synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXTFHSYLYXVTHC-AJHDJQPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26587

[Term]
id: CHEBI:28819
name: naringin
alt_id: CHEBI:7485
alt_id: CHEBI:25486
alt_id: CHEBI:545774
alt_id: CHEBI:566122
def: "A neohesperidoside that has formula C27H32O14." []
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [KEGG COMPOUND:]
synonym: "Naringoside" RELATED [ChemIDplus:]
synonym: "Naringenin 7-O-neohesperidoside" RELATED [KEGG COMPOUND:]
synonym: "Naringin" EXACT [KEGG COMPOUND:]
synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C27H32O14" RELATED FORMULA [ChEBI:]
synonym: "C27H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25495

[Term]
id: CHEBI:27566
name: 6-prenylnaringenin
alt_id: CHEBI:20756
alt_id: CHEBI:2234
def: "A trihydroxyflavanone having a structure of naringenin prenylated at C-6." []
synonym: "(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "sophoraflavanone B" RELATED [ChEBI:]
synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHWNASRGLKJRJJ-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38739

[Term]
id: CHEBI:50207
name: sophoraflavanone B
def: "A trihydroxyflavanone having the hydroxy groups at the 4'-, 5- and 7-positions." []
synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [IUBMB:]
synonym: "(S)-8-dimethylallylnaringenin" RELATED [ChEBI:]
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [IUBMB:]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H20O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38739
relationship: is_conjugate_acid_of CHEBI:58812

[Term]
id: CHEBI:50208
name: leachianone G
def: "A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions." []
synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-2-enyl)-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:]
synonym: "(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin" RELATED [IUBMB:]
synonym: "C20H20O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38742
relationship: is_conjugate_acid_of CHEBI:58813

[Term]
id: CHEBI:50209
name: sophoraflavanone G
def: "A tetrahydroxyflavanone that has formula C25H28O6." []
synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H28O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CC=C(C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRYVAQQLDYTHCL-CMJOXMDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38742

[Term]
id: CHEBI:50201
name: (R)-naringenin
def: "A naringenin that has formula C15H12O5." []
synonym: "(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:]
synonym: "C15H12O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50202

[Term]
id: CHEBI:27552
name: 4'-methoxy-5,7-dihydroxyflavonone
alt_id: CHEBI:20258
alt_id: CHEBI:1733
is_a: CHEBI:38749
is_a: CHEBI:38738

[Term]
id: CHEBI:38742
name: tetrahydroxyflavanone
synonym: "tetrahydroxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:38744
name: hexahydroxyflavanone
synonym: "hexahydroxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:38745
name: pentahydroxyflavanone
synonym: "pentahydroxyflavanones" RELATED [ChEBI:]
synonym: "pentahydroxyflavanone" EXACT [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:38748
name: monohydroxyflavanone
synonym: "hydroxyflavanone" RELATED [ChEBI:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:34483
name: 7-hydroxyflavanone
def: "A monohydroxyflavanone that has formula C15H12O3." []
synonym: "2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "7-Hydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38748

[Term]
id: CHEBI:13637
name: flavanone 7-O-beta-D-glucoside
def: "A beta-D-glucoside having a flavanon-7-yl moiety at the anomeric position." []
synonym: "flavanone 7-O-beta-D-glucosides" RELATED [ChEBI:]
synonym: "a flavanone 7-O-beta-D-glucoside" RELATED [UniProt:]
synonym: "C6H11O6R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:27590
name: 7-hydroxyflavanone 7-O-beta-D-glucoside
alt_id: CHEBI:5071
alt_id: CHEBI:24037
def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O8." []
synonym: "4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flavanone 7-O-glucoside" RELATED [KEGG COMPOUND:]
synonym: "Flavanone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C21H22O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPMCYOSTTZQBAP-UZQFATADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13637

[Term]
id: CHEBI:55489
name: flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]
def: "A flavanone 7-O-beta-D-glucoside having a beta-L-rhamnosyl residue attached at the 2-position of the glucose ring." []
synonym: "flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]s" RELATED [ChEBI:]
synonym: "C12H21O10R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:13637

[Term]
id: CHEBI:34471
name: 6-hydroxyflavanone
def: "A monohydroxyflavanone that has formula C15H12O3." []
synonym: "6-Hydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2OC(CC(=O)c2c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYHWPQUEOOBIOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38748

[Term]
id: CHEBI:34361
name: 4'-hydroxyflavanone
def: "A monohydroxyflavanone that has formula C15H12O3." []
synonym: "2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:]
synonym: "2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-Hydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLHVIYHWWQYJID-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38748

[Term]
id: CHEBI:41965
name: (2S)-4'-hydroxyflavanone
def: "A 4'-hydroxyflavanone that has formula C15H12O3." []
synonym: "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLHVIYHWWQYJID-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34361

[Term]
id: CHEBI:38749
name: dihydroxyflavanone
synonym: "dihydroxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:28157
name: pinocembrin
alt_id: CHEBI:8221
alt_id: CHEBI:26139
is_a: CHEBI:38749

[Term]
id: CHEBI:28777
name: liquiritigenin
alt_id: CHEBI:25065
alt_id: CHEBI:6501
alt_id: CHEBI:42001
def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta." []
synonym: "4',7-Dihydroxyflavanone" RELATED [ChemIDplus:]
synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-liquiritigenin" RELATED [ChEMBL:]
synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "7,4'-Dihydroxyflavanone" RELATED [KEGG COMPOUND:]
synonym: "Liquiritigenin" EXACT [KEGG COMPOUND:]
synonym: "7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem:]
synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38749

[Term]
id: CHEBI:25240
name: methoxyflavanone
synonym: "methoxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:28863

[Term]
id: CHEBI:38738
name: monomethoxyflavanone
synonym: "monomethoxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:25240

[Term]
id: CHEBI:38743
name: dimethoxyflavanone
synonym: "dimethoxyflavanones" RELATED [ChEBI:]
is_a: CHEBI:25240

[Term]
id: CHEBI:27679
name: betagarin
alt_id: CHEBI:3072
alt_id: CHEBI:22857
is_a: CHEBI:38743

[Term]
id: CHEBI:25673
name: oligomeric flavanone
synonym: "oligomeric flavanones" RELATED [ChEBI:]
is_a: CHEBI:28863

[Term]
id: CHEBI:27409
name: manniflavanone
alt_id: CHEBI:25162
alt_id: CHEBI:6685
is_a: CHEBI:25673

[Term]
id: CHEBI:28521
name: kolaflavanone
alt_id: CHEBI:6143
alt_id: CHEBI:24988
is_a: CHEBI:25673

[Term]
id: CHEBI:38673
name: isoflavanoid
synonym: "isoflavanoids" RELATED [ChEBI:]
is_a: CHEBI:23230

[Term]
id: CHEBI:38741
name: isoflavanones
is_a: CHEBI:38673
is_a: CHEBI:38763

[Term]
id: CHEBI:27494
name: sophoraisoflavanone A
alt_id: CHEBI:9197
alt_id: CHEBI:26722
is_a: CHEBI:38741

[Term]
id: CHEBI:27945
name: isoflavanone
alt_id: CHEBI:24890
alt_id: CHEBI:6012
def: "Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond." []
synonym: "2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:]
synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenylchroman-4-one" RELATED [ChEBI:]
synonym: "Isoflavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(COc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTRZOHKLISMNRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741

[Term]
id: CHEBI:17529
name: kievitone hydrate
alt_id: CHEBI:6136
alt_id: CHEBI:24985
alt_id: CHEBI:14494
def: "An isoflavanone that has formula C20H22O7." []
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kievitone hydrate" EXACT [KEGG COMPOUND:]
synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QISUKJAAXYVLMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741

[Term]
id: CHEBI:16832
name: kievitone
alt_id: CHEBI:14493
alt_id: CHEBI:24984
alt_id: CHEBI:6135
def: "An isoflavanone that has formula C20H20O6." []
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kievitone" EXACT [KEGG COMPOUND:]
synonym: "C20H20O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741
relationship: is_conjugate_acid_of CHEBI:57914

[Term]
id: CHEBI:16786
name: vestitone
alt_id: CHEBI:9972
alt_id: CHEBI:27284
alt_id: CHEBI:15307
def: "An isoflavanone that has formula C16H14O5." []
synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:]
synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vestitone" EXACT [KEGG COMPOUND:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQCJOKYOIJVEFN-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741

[Term]
id: CHEBI:52047
name: 2,4',7-trihydroxyisoflavanone
def: "An isoflavanone that has formula C15H12O5." []
synonym: "2,7,4'-Trihydroxyisoflavanone" RELATED [KEGG COMPOUND:]
synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:]
synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YACUBWOKTPOMNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741

[Term]
id: CHEBI:31080
name: 2-hydroxy-2,3-dihydrogenistein
def: "An isoflavanone that has formula C15H12O6." []
synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:]
synonym: "2,5,7,4'-tetrahydroxyisoflavanol" RELATED [ChEBI:]
synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38741
relationship: is_conjugate_acid_of CHEBI:58636

[Term]
id: CHEBI:38763
name: chromanone
synonym: "chromanones" RELATED [ChEBI:]
is_a: CHEBI:23230

[Term]
id: CHEBI:23229
name: chromanol
is_a: CHEBI:23230

[Term]
id: CHEBI:26159
name: plastochromanol
is_a: CHEBI:23229

[Term]
id: CHEBI:39437
name: tocol
alt_id: CHEBI:27011
alt_id: CHEBI:27010
is_a: CHEBI:23229

[Term]
id: CHEBI:27013
name: tocopherol
def: "A collective name for a group of closely related lipids that contain substitutions on the 3,4-dihydro-2H-chromen-6-ol nucleus and a hydrocarbon chain consisting of three isoprenoid units." []
synonym: "Tocopherol" EXACT [ChemIDplus:]
synonym: "Tocopherols" RELATED [ChemIDplus:]
synonym: "tocopherol" EXACT [ChEBI:]
synonym: "tocoferol" RELATED [ChEBI:]
synonym: "tocopherols" RELATED [ChEBI:]
synonym: "Methyltocols" RELATED [ChemIDplus:]
synonym: "tocoferoles" RELATED [ChEBI:]
is_a: CHEBI:39437

[Term]
id: CHEBI:22470
name: alpha-tocopherol
synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus:]
synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus:]
synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus:]
synonym: "C29H50O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27013

[Term]
id: CHEBI:18145
name: (+)-alpha-tocopherol
alt_id: CHEBI:12343
alt_id: CHEBI:10336
alt_id: CHEBI:46509
def: "An alpha-tocopherol that has formula C29H50O2." []
synonym: "(R,R,R)-alpha-tocopherol" RELATED [ChemIDplus:]
synonym: "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4'R,8'R)-alpha-tocopherol" RELATED [ChemIDplus:]
synonym: "5,7,8-trimethyltocol" RELATED [ChemIDplus:]
synonym: "d-alpha-tocopherol" RELATED [ChemIDplus:]
synonym: "alpha-Tocopherol" RELATED [KEGG COMPOUND:]
synonym: "Vitamin E" RELATED [KEGG COMPOUND:]
synonym: "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" RELATED [PDBeChem:]
synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22470

[Term]
id: CHEBI:46430
name: (-)-alpha-tocopherol
def: "An alpha-tocopherol that has formula C29H50O2." []
synonym: "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "VITAMIN E" RELATED [PDBeChem:]
synonym: "C29H50O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVJHHUAWPYXKBD-SYZUXVNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22470

[Term]
id: CHEBI:47771
name: beta-tocopherol
alt_id: CHEBI:22855
alt_id: CHEBI:35069
def: "A tocopherol that has formula C28H48O2." []
synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:]
synonym: "5,8-dimethyltocol" RELATED [ChEBI:]
synonym: "beta-Tocopherol" EXACT [KEGG COMPOUND:]
synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27013

[Term]
id: CHEBI:47772
name: delta-tocopherol
alt_id: CHEBI:23607
alt_id: CHEBI:35080
def: "A tocopherol that has formula C27H46O2." []
synonym: "8-methyltocol" RELATED [ChEBI:]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:]
synonym: "delta-Tocopherol" EXACT [KEGG COMPOUND:]
synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZIFEOYASATJEH-VHFRWLAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27013

[Term]
id: CHEBI:18185
name: gamma-tocopherol
alt_id: CHEBI:10579
alt_id: CHEBI:24199
alt_id: CHEBI:12406
def: "A tocopherol that has formula C28H48O2." []
synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:]
synonym: "D-gamma-tocopherol" RELATED [ChemIDplus:]
synonym: "gamma-Tocopherol" EXACT [KEGG COMPOUND:]
synonym: "7,8-dimethyltocol" RELATED [ChEBI:]
synonym: "gamma-tocopherol" EXACT [ChEBI:]
synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUEDXNHFTDJVIY-DQCZWYHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27013

[Term]
id: CHEBI:33234
name: vitamin E
is_a: CHEBI:23229

[Term]
id: CHEBI:33235
name: tocotrienol
synonym: "tocotrienols" RELATED [ChEBI:]
synonym: "tocotrienol" EXACT [ChemIDplus:]
is_a: CHEBI:39437

[Term]
id: CHEBI:33270
name: alpha-tocotrienol
def: "A tocotrienol that has formula C29H44O2." []
synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "zeta1-tocopherol" RELATED [ChemIDplus:]
synonym: "alpha-tocotrienol" EXACT [ChemIDplus:]
synonym: "C29H44O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:33275
name: beta-tocotrienol
def: "A tocotrienol that has formula C28H42O2." []
synonym: "epsilon-tocopherol" RELATED [ChemIDplus:]
synonym: "beta-tocotrienol" EXACT [ChemIDplus:]
synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:]
synonym: "C28H42O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGYKUFVNYVMTAM-WAZJVIJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:33276
name: delta-tocotrienol
def: "A tocotrienol that has formula C27H40O2." []
synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-tocotrienol" EXACT [ChemIDplus:]
synonym: "C27H40O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODADKLYLWWCHNB-LDYBVBFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:33277
name: gamma-tocotrienol
def: "A tocotrienol that has formula C28H42O2." []
synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H42O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:33278
name: didesmethyl tocotrienol
def: "A tocotrienol that has formula C25H36O2." []
synonym: "(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:]
synonym: "C25H36O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSTGHGHPTQPFAP-JMFFIKRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:27017
name: desmethyl tocotrienol
def: "A tocotrienol that has formula C26H38O2." []
synonym: "(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-2-methyl-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:]
synonym: "C26H38O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJJVAFUKOBZPCB-HQLRYZJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33235

[Term]
id: CHEBI:62744
name: neoflavanoid
def: "A molecule containing the neoflavan skeleton or derived from a molecule containing the neoflavan skeleton." []
synonym: "neoflavanoids" RELATED [ChEBI:]
is_a: CHEBI:23230

[Term]
id: CHEBI:38444
name: 2-benzopyran
synonym: "2-benzopyrans" RELATED [ChEBI:]
is_a: CHEBI:22727

[Term]
id: CHEBI:38761
name: isochromenes
is_a: CHEBI:38444

[Term]
id: CHEBI:38758
name: isocoumarins
is_a: CHEBI:38761

[Term]
id: CHEBI:38759
name: isocoumarin
is_a: CHEBI:38758

[Term]
id: CHEBI:23745
name: 3,4-dihydroisocoumarin
is_a: CHEBI:38762

[Term]
id: CHEBI:38760
name: mellein
def: "An isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively." []
synonym: "8-hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydro-8-hydroxy-3-methylisocoumarin" RELATED [ChemIDplus:]
synonym: "Ochracin" RELATED [ChemIDplus:]
synonym: "3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one" RELATED [NIST Chemistry WebBook:]
synonym: "8-hydroxy-3-methylisochroman-1-one" RELATED [ChEBI:]
synonym: "C10H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC1Cc2cccc(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWILGNNWGSNMPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38762

[Term]
id: CHEBI:16252
name: 6-methoxymellein
alt_id: CHEBI:20740
alt_id: CHEBI:12223
def: "An isochromane that is mellein bearing a methoxy substituent at position 6." []
synonym: "3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin" RELATED [ChEBI:]
synonym: "2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:]
synonym: "6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:]
synonym: "3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin" RELATED [ChEBI:]
synonym: "8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-hydroxy-6-methoxy-3-methylisochroman-1-one" RELATED [ChEBI:]
synonym: "6-Mhmd-isocoumarin" RELATED [ChemIDplus:]
synonym: "C11H12O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c2C(=O)OC(C)Cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIFNAMVERSBWPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38762

[Term]
id: CHEBI:2212
name: (R)-6-methoxymellein
synonym: "[H][C@@]1(C)Cc2cc(OC)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIFNAMVERSBWPS-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16252

[Term]
id: CHEBI:16368
name: 6-hydroxymellein
alt_id: CHEBI:12218
alt_id: CHEBI:2199
alt_id: CHEBI:20730
def: "An isochromane that is mellein bearing an additional hydroxy substituent at the 6-position." []
synonym: "(R)-(-)-6-hydroxymellein" RELATED [ChEBI:]
synonym: "(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:]
synonym: "(R)-6-hydroxymellein" RELATED [ChEBI:]
synonym: "(-)-6-hydroxymellein" RELATED [ChEBI:]
synonym: "6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:]
synonym: "(3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin" RELATED [ChEBI:]
synonym: "(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin" RELATED [ChemIDplus:]
synonym: "6-Hydroxymellein" EXACT [KEGG COMPOUND:]
synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHLPMLVSBRRUGA-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38762

[Term]
id: CHEBI:48709
name: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid
def: "An isochromene that has formula C13H14O5." []
synonym: "8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H14O5" RELATED FORMULA [ChEBI:]
synonym: "CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38761

[Term]
id: CHEBI:48708
name: citrinin
synonym: "citrinine" RELATED [ChEBI:]
synonym: "rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H14O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48709

[Term]
id: CHEBI:48707
name: (-)-citrinin
synonym: "(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "citrinin" RELATED [ChemIDplus:]
synonym: "C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-IYSWYEEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48708

[Term]
id: CHEBI:48712
name: (+)-citrinin
def: "A citrinin that has formula C13H14O5." []
synonym: "(3S-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H14O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-FSPLSTOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48708

[Term]
id: CHEBI:38762
name: isochromanes
is_a: CHEBI:38444

[Term]
id: CHEBI:33225
name: isochromane
def: "A member of the isochromanes that has formula C9H10O." []
synonym: "3,4-dihydro-1H-isochromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isochroman" RELATED [NIST Chemistry WebBook:]
synonym: "isochromane" EXACT [ChemIDplus:]
synonym: "3,4-dihydro-1H-2-benzopyran" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEBMCVBCEDMUOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38762

[Term]
id: CHEBI:24922
name: isoquinolines
def: "A benzopyridine with the nitrogen of the pyridine moiety in position 2." []
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:33659

[Term]
id: CHEBI:24921
name: isoquinoline alkaloid
synonym: "isoquinoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:22315

[Term]
id: CHEBI:25418
name: morphinane alkaloid
is_a: CHEBI:24921

[Term]
id: CHEBI:29133
name: dextrorphan
def: "A morphinane alkaloid that has formula C17H23NO." []
synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dextrorphan" RELATED INN [ChemIDplus:]
synonym: "d-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:]
synonym: "dextrorphane" RELATED INN [ChemIDplus:]
synonym: "dextrorphanum" RELATED INN [ChemIDplus:]
synonym: "(+)-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:]
synonym: "C17H23NO" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAQUASYNZVUNQP-PVAVHDDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418

[Term]
id: CHEBI:32645
name: dextrorphan O-glucosiduronic acid
def: "A glucosiduronic acid derived from dextrorphan." []
synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dextrorphan O-glucuronide" RELATED [ChEBI:]
synonym: "C23H31NO7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQAUTKINOXBFCA-DCWOAAMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24302

[Term]
id: CHEBI:4470
name: dextromethorphan
def: "A morphinane alkaloid that has formula C18H25NO." []
synonym: "3-methoxy-17-methylmorphinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dextromethorphan" EXACT [KEGG COMPOUND:]
synonym: "d-Methorphan" RELATED [ChemIDplus:]
synonym: "DXM" RELATED [ChEBI:]
synonym: "delta-Methorphan" RELATED [ChemIDplus:]
synonym: "C18H25NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2Cc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKXZASYAUGDDCJ-CGTJXYLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418

[Term]
id: CHEBI:9519
name: thebaine
def: "A morphinane alkaloid that has formula C19H21NO3." []
synonym: "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan" RELATED [NIST Chemistry WebBook:]
synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "paramorphine" RELATED [ChemIDplus:]
synonym: "4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien" RELATED [ChemIDplus:]
synonym: "(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien" RELATED [ChemIDplus:]
synonym: "3-O-methyl-oripavin" RELATED [ChemIDplus:]
synonym: "Thebaine" EXACT [KEGG COMPOUND:]
synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418
is_a: CHEBI:38164
relationship: is_conjugate_base_of CHEBI:59953

[Term]
id: CHEBI:53579
name: pholcodine
def: "A derivative of morphine having a 2-morpholinoethyl group at the 3-position." []
synonym: "Morpholinylethylmorphine" RELATED [NIST Chemistry WebBook:]
synonym: "3-Morpholylaethylmorphin" RELATED [ChemIDplus:]
synonym: "3-(2-(4-Morpholinyl)ethyl)morphine" RELATED [ChemIDplus:]
synonym: "3-(2-Morpholinoethyl)morphine" RELATED [NIST Chemistry WebBook:]
synonym: "pholcodine" RELATED INN [KEGG DRUG:]
synonym: "pholcodinum" RELATED INN [ChemIDplus:]
synonym: "7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol" RELATED [ChemIDplus:]
synonym: "(5alpha,6alpha)-17-methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "folcodina" RELATED INN [ChemIDplus:]
synonym: "Tetrahydro-1,4-oxazinylmethylcodeine" RELATED [ChemIDplus:]
synonym: "beta-Morpholinoethylmorphine" RELATED [ChemIDplus:]
synonym: "C23H30N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPFAJKDEDBRFOS-FKQDBXSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:25418

[Term]
id: CHEBI:3216
name: buprenorphine
alt_id: CHEBI:656608
alt_id: CHEBI:166254
alt_id: CHEBI:489640
alt_id: CHEBI:453763
alt_id: CHEBI:143179
def: "A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group." []
synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol" RELATED [ChemIDplus:]
synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine" RELATED [ChemIDplus:]
synonym: "buprenorphine" RELATED INN [ChemIDplus:]
synonym: "buprenorfina" RELATED INN [ChemIDplus:]
synonym: "buprenorphinum" RELATED INN [ChemIDplus:]
synonym: "Buprenorphine" EXACT [KEGG COMPOUND:]
synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol" RELATED [ChemIDplus:]
synonym: "(-)-buprenorphine" RELATED [ChEBI:]
synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol" RELATED [ChEMBL:]
synonym: "[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418

[Term]
id: CHEBI:3242
name: butorphanol
alt_id: CHEBI:145838
def: "Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain." []
synonym: "butorfanol" RELATED INN [ChemIDplus:]
synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol" RELATED [ChemIDplus:]
synonym: "(-)-butorphanol" RELATED [ChEBI:]
synonym: "butorphanolum" RELATED INN [ChemIDplus:]
synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "butorphanol" RELATED INN [ChemIDplus:]
synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan" RELATED [ChEBI:]
synonym: "Butorphanol" EXACT [KEGG COMPOUND:]
synonym: "BUTORPHANOL" EXACT [ChEMBL:]
synonym: "C21H29NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25418

[Term]
id: CHEBI:22750
name: benzylisoquinoline alkaloid
synonym: "benzylisoquinoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:28241
name: papaverine
alt_id: CHEBI:25852
alt_id: CHEBI:7918
is_a: CHEBI:22750

[Term]
id: CHEBI:28770
name: norlaudanosoline
alt_id: CHEBI:18715
alt_id: CHEBI:362
def: "An isoquinolinol that has formula C16H17NO4." []
synonym: "1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,S)-Norlaudanosoline" RELATED [KEGG COMPOUND:]
synonym: "Tetrahydropapaveroline" RELATED [KEGG COMPOUND:]
synonym: "Norlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22750
is_a: CHEBI:26901
is_a: CHEBI:24923

[Term]
id: CHEBI:28651
name: (S)-norlaudanosoline
alt_id: CHEBI:436
alt_id: CHEBI:18793
def: "A norlaudanosoline that has formula C16H17NO4." []
synonym: "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:]
synonym: "(S)-Norlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28770

[Term]
id: CHEBI:27460
name: (S)-6-O-methylnorlaudanosoline
alt_id: CHEBI:18762
alt_id: CHEBI:410
def: "An aromatic ether that has formula C17H19NO4." []
synonym: "4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHMGJTZOFARRHB-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:28594
name: (S)-nororientaline
alt_id: CHEBI:18794
alt_id: CHEBI:437
def: "A nororientaline that has formula C18H21NO4." []
synonym: "(1S)-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Nororientaline" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQTCGADWPORGNB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17048

[Term]
id: CHEBI:27702
name: (R)-norlaudanosoline
alt_id: CHEBI:18693
alt_id: CHEBI:348
def: "A norlaudanosoline that has formula C16H17NO4." []
synonym: "(1R)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:]
synonym: "(R)-Norlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-GFCCVEGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28770

[Term]
id: CHEBI:15944
name: 6-O-methylnorlaudanosoline
alt_id: CHEBI:12198
alt_id: CHEBI:2223
def: "The 6-O-methyl derivative of norlaudanosoline." []
synonym: "4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57578
is_a: CHEBI:26901

[Term]
id: CHEBI:16777
name: berbamunine
alt_id: CHEBI:13892
alt_id: CHEBI:22752
alt_id: CHEBI:3064
def: "An isoquinolinol that has formula C36H40N2O6." []
synonym: "(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:]
synonym: "(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "Berbamunine" EXACT [KEGG COMPOUND:]
synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26901
is_a: CHEBI:22750
relationship: is_conjugate_base_of CHEBI:57894
is_a: CHEBI:24923

[Term]
id: CHEBI:46816
name: norreticuline
alt_id: CHEBI:25596
alt_id: CHEBI:31032
def: "An isoquinolinol that has formula C18H21NO4." []
synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Norreticuline" EXACT [KEGG COMPOUND:]
synonym: "(R,S)-Norreticuline" RELATED [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24923
is_a: CHEBI:26901
is_a: CHEBI:22750

[Term]
id: CHEBI:28658
name: (R)-norreticuline
alt_id: CHEBI:349
alt_id: CHEBI:18694
def: "A norreticuline that has formula C18H21NO4." []
synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-norreticuline" RELATED [ChEBI:]
synonym: "(R)-Norreticuline" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46816

[Term]
id: CHEBI:28611
name: (S)-norreticuline
alt_id: CHEBI:18795
alt_id: CHEBI:438
def: "A norreticuline that has formula C18H21NO4." []
synonym: "(-)-norreticuline" RELATED [ChEBI:]
synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Norreticuline" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46816

[Term]
id: CHEBI:25591
name: norcoclaurine
is_a: CHEBI:26901
is_a: CHEBI:24923
is_a: CHEBI:22750

[Term]
id: CHEBI:27751
name: (R)-norcoclaurine
alt_id: CHEBI:347
alt_id: CHEBI:18692
def: "A norcoclaurine that has formula C16H17NO3." []
synonym: "(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Norcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "(+)-Demethylcoclaurine" RELATED [KEGG COMPOUND:]
synonym: "(+)-demethylcoclaurine" RELATED [ChEBI:]
synonym: "6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:]
synonym: "(R)-norcoclaurine" EXACT [ChEBI:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25591

[Term]
id: CHEBI:18418
name: (RS)-norcoclaurine
alt_id: CHEBI:361
alt_id: CHEBI:18714
alt_id: CHEBI:11021
def: "A norcoclaurine that has formula C16H17NO3." []
synonym: "(+-)-Demethylcoclaurine" RELATED [ChemIDplus:]
synonym: "(+-)-Norcoclaurine" RELATED [ChemIDplus:]
synonym: "(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol" RELATED [ChemIDplus:]
synonym: "Higenamine" RELATED [ChemIDplus:]
synonym: "1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-O-Demethylcoclaurine" RELATED [ChemIDplus:]
synonym: "(R,S)-Norcoclaurine" RELATED [KEGG COMPOUND:]
synonym: "Norcoclaurine" RELATED [KEGG COMPOUND:]
synonym: "6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58482
is_a: CHEBI:25591

[Term]
id: CHEBI:17729
name: (S)-norcoclaurine
alt_id: CHEBI:435
alt_id: CHEBI:18792
alt_id: CHEBI:11069
def: "A norcoclaurine that has formula C16H17NO3." []
synonym: "(1S)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Norcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58253
is_a: CHEBI:25591

[Term]
id: CHEBI:23347
name: coclaurine
is_a: CHEBI:26901
is_a: CHEBI:24923
is_a: CHEBI:22750

[Term]
id: CHEBI:27482
name: (R)-coclaurine
alt_id: CHEBI:338
alt_id: CHEBI:18682
def: "A coclaurine that has formula C17H19NO3." []
synonym: "d-Coclaurine" RELATED [ChemIDplus:]
synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Coclaurine" RELATED [ChemIDplus:]
synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "Machiline" RELATED [KEGG COMPOUND:]
synonym: "(R)-Coclaurine" EXACT [KEGG COMPOUND:]
synonym: "6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23347

[Term]
id: CHEBI:18417
name: (RS)-coclaurine
alt_id: CHEBI:11020
alt_id: CHEBI:360
alt_id: CHEBI:18713
def: "A coclaurine that has formula C17H19NO3." []
synonym: "1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,S)-Coclaurine" RELATED [KEGG COMPOUND:]
synonym: "Coclaurine" RELATED [KEGG COMPOUND:]
synonym: "6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58481
is_a: CHEBI:23347

[Term]
id: CHEBI:38818
name: N-methylcoclaurine
is_a: CHEBI:26901

[Term]
id: CHEBI:17041
name: (S)-N-methylcoclaurine
alt_id: CHEBI:430
alt_id: CHEBI:18768
alt_id: CHEBI:11057
alt_id: CHEBI:11056
def: "The (S)-enantiomer of N-methylcoclaurine." []
synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "(S)-N-methylcoclaurine" EXACT [ChEBI:]
synonym: "(S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38818
relationship: is_conjugate_base_of CHEBI:57993

[Term]
id: CHEBI:16387
name: (R)-N-methylcoclaurine
alt_id: CHEBI:10992
alt_id: CHEBI:18677
alt_id: CHEBI:346
alt_id: CHEBI:10993
def: "A N-methylcoclaurine that has formula C18H21NO3." []
synonym: "(1R)-1-benzyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:]
synonym: "(R)-N-methylcoclaurine" EXACT [ChEBI:]
synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "(R)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@H](Cc3ccccc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38818
relationship: is_conjugate_base_of CHEBI:57755

[Term]
id: CHEBI:57755
name: (R)-N-methylcoclaurinium
def: "The conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3." []
synonym: "(R)-N-methylcoclaurinium(1+)" RELATED [ChEBI:]
synonym: "(1R)-1-benzyl-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-N-methylcoclaurinium cation" RELATED [ChEBI:]
synonym: "C18H22NO2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[NH+](C)[C@H](Cc3ccccc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/p+1/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16387
is_a: CHEBI:38818

[Term]
id: CHEBI:17079
name: (S)-3'-hydroxy-N-methylcoclaurine
alt_id: CHEBI:1344
alt_id: CHEBI:11678
alt_id: CHEBI:19850
alt_id: CHEBI:11040
def: "An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3." []
synonym: "4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Hydroxy-N-methyl-(S)-coclaurine" RELATED [KEGG COMPOUND:]
synonym: "(S)-3'-Hydroxy-N-methylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "3'-hydroxy-(S)-N-methylcoclaurine" RELATED [ChEBI:]
synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" RELATED [ChEBI:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58010
is_a: CHEBI:24921

[Term]
id: CHEBI:15950
name: (S)-coclaurine
alt_id: CHEBI:11062
alt_id: CHEBI:416
def: "The (S)-enantiomer of coclaurine." []
synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coclaurine" RELATED [ChemIDplus:]
synonym: "1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "(S)-Coclaurine" EXACT [KEGG COMPOUND:]
synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23347
relationship: is_conjugate_base_of CHEBI:57581

[Term]
id: CHEBI:26533
name: reticuline
def: "An isoquinolinol that has formula C19H23NO4." []
synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24923
is_a: CHEBI:26901
is_a: CHEBI:22750

[Term]
id: CHEBI:17428
name: (R)-reticuline
alt_id: CHEBI:18707
alt_id: CHEBI:11012
alt_id: CHEBI:354
def: "A reticuline that has formula C19H23NO4." []
synonym: "(-)-reticuline" RELATED [ChEBI:]
synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-reticuline" RELATED [ChEBI:]
synonym: "(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:]
synonym: "(R)-Reticuline" EXACT [KEGG COMPOUND:]
synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58144
is_a: CHEBI:26533

[Term]
id: CHEBI:16718
name: (S)-reticuline
alt_id: CHEBI:11070
alt_id: CHEBI:12412
alt_id: CHEBI:18800
alt_id: CHEBI:441
def: "The (S)-enantiomer of reticuline." []
synonym: "(+)-reticuline" RELATED [ChEBI:]
synonym: "(S)-(+)-reticuline" RELATED [ChEBI:]
synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Reticline" RELATED [ChemIDplus:]
synonym: "L-(+)-Reticuline" RELATED [ChemIDplus:]
synonym: "(S)-Reticuline" EXACT [KEGG COMPOUND:]
synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57873
is_a: CHEBI:26533

[Term]
id: CHEBI:22754
name: berberine alkaloid
synonym: "berberine alkaloids" RELATED [ChEBI:]
synonym: "berberine alkaloid" EXACT [ChEBI:]
synonym: "berberines" RELATED [ChEBI:]
is_a: CHEBI:38512
is_a: CHEBI:24921

[Term]
id: CHEBI:16233
name: (S)-cheilanthifoline
alt_id: CHEBI:414
alt_id: CHEBI:11061
alt_id: CHEBI:18774
def: "A berberine alkaloid that has formula C19H19NO4." []
synonym: "(6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Cheilanthifoline" EXACT [KEGG COMPOUND:]
synonym: "(6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [KEGG COMPOUND:]
synonym: "(S)-cheilanthifoline" EXACT [ChEBI:]
synonym: "(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [ChEBI:]
synonym: "C19H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVXCQULKSPVRPK-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:17129
name: (S)-scoulerine
alt_id: CHEBI:12413
alt_id: CHEBI:11071
alt_id: CHEBI:18801
alt_id: CHEBI:442
def: "A berberine alkaloid that has formula C19H21NO4." []
synonym: "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-scoulerine" EXACT [ChEBI:]
synonym: "(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol" RELATED [KEGG COMPOUND:]
synonym: "(S)-Scoulerine" EXACT [KEGG COMPOUND:]
synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNWVMRVOBAFFMH-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:18285
name: (S)-stylopine
alt_id: CHEBI:11073
alt_id: CHEBI:2153
alt_id: CHEBI:18802
def: "A berberine alkaloid that has formula C19H17NO4." []
synonym: "(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [KEGG COMPOUND:]
synonym: "(S)-Stylopine" EXACT [KEGG COMPOUND:]
synonym: "Stylopine" RELATED [KEGG COMPOUND:]
synonym: "6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [ChEBI:]
synonym: "(S)-stylopine" EXACT [ChEBI:]
synonym: "C19H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXYJCYXWJGAKQY-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:16118
name: berberine
alt_id: CHEBI:3066
alt_id: CHEBI:13893
alt_id: CHEBI:22753
alt_id: CHEBI:41098
def: "A berberine alkaloid that has formula C20H18NO4." []
synonym: "9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium" RELATED [IUPAC:]
synonym: "Berberin" RELATED [ChemIDplus:]
synonym: "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium" RELATED [ChEBI:]
synonym: "Umbellatine" RELATED [KEGG COMPOUND:]
synonym: "Berberine" EXACT [KEGG COMPOUND:]
synonym: "BERBERINE" EXACT [PDBeChem:]
synonym: "C20H18NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:22998
name: canadine
def: "A berberine alkaloid that has formula C20H21NO4." []
synonym: "9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:]
synonym: "9,10-dimethoxy-2,3-(methylenedioxy)berbine" RELATED [ChemIDplus:]
synonym: "tetrahydroberberine" RELATED [ChemIDplus:]
synonym: "xanthopuccine" RELATED [ChemIDplus:]
synonym: "Canadin" RELATED [ChemIDplus:]
synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:]
synonym: "C20H21NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:16592
name: (S)-canadine
alt_id: CHEBI:11059
alt_id: CHEBI:18773
alt_id: CHEBI:11074
alt_id: CHEBI:413
def: "A canadine that has formula C20H21NO4." []
synonym: "canadine l-form" RELATED [ChemIDplus:]
synonym: "(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine" RELATED [KEGG COMPOUND:]
synonym: "(S)-Canadine" EXACT [KEGG COMPOUND:]
synonym: "(S)-Tetrahydroberberine" RELATED [KEGG COMPOUND:]
synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22998

[Term]
id: CHEBI:18146
name: (R)-canadine
alt_id: CHEBI:337
alt_id: CHEBI:10998
def: "A canadine that has formula C20H21NO4." []
synonym: "(13aR)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Canadine" EXACT [KEGG COMPOUND:]
synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22998

[Term]
id: CHEBI:16096
name: palmatine
alt_id: CHEBI:25833
alt_id: CHEBI:14728
alt_id: CHEBI:7895
def: "A berberine alkaloid that has formula C21H22NO4." []
synonym: "2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-dimethyldemethyleneberberine" RELATED [ChemIDplus:]
synonym: "berbericinine" RELATED [ChemIDplus:]
synonym: "7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium" RELATED [ChemIDplus:]
synonym: "Palmatine" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium" RELATED [KEGG COMPOUND:]
synonym: "C21H22NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUCQEUCGKKTEBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:16563
name: tetrahydropalmatine
alt_id: CHEBI:9486
alt_id: CHEBI:15223
alt_id: CHEBI:26917
def: "A berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine." []
synonym: "L-tetrahydropalmatine" RELATED [ChEBI:]
synonym: "(-)-tetrahydropalmatine" RELATED [ChemIDplus:]
synonym: "(S)-tetrahydropalmatine" RELATED [ChemIDplus:]
synonym: "(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-tetrahydropalmatine" RELATED [ChEBI:]
synonym: "2,3,9,10-tetramethoxy-13aalpha-berbine" RELATED [ChemIDplus:]
synonym: "Tetrahydropalmatine" EXACT [KEGG COMPOUND:]
synonym: "C21H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEQDJSLRWYMAQI-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:15920
name: columbamine
alt_id: CHEBI:3827
alt_id: CHEBI:23363
alt_id: CHEBI:14014
def: "A berberine alkaloid that has formula C20H20NO4." []
synonym: "2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Columbamine" EXACT [KEGG COMPOUND:]
synonym: "5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium" RELATED [ChEBI:]
synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYFOFDHQVIODOQ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:17772
name: (S)-tetrahydrocolumbamine
alt_id: CHEBI:2008
alt_id: CHEBI:11075
alt_id: CHEBI:18803
alt_id: CHEBI:12085
def: "A berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration." []
synonym: "(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Tetrahydrocolumbamine" EXACT [KEGG COMPOUND:]
synonym: "Isocorypalmine" RELATED [KEGG COMPOUND:]
synonym: "5,8,13,13a-Tetrahydrocolumbamine" RELATED [KEGG COMPOUND:]
synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol" RELATED [KEGG COMPOUND:]
synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol" RELATED [ChEBI:]
synonym: "(S)-tetrahydrocolumbamine" EXACT [ChEBI:]
synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDFKJOFJHSVROC-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22754

[Term]
id: CHEBI:28780
name: atherospermidine
alt_id: CHEBI:22670
alt_id: CHEBI:2907
def: "An isoquinoline alkaloid that has formula C18H11NO4." []
synonym: "4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one" RELATED [ChemIDplus:]
synonym: "4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one" RELATED [ChemIDplus:]
synonym: "4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Atherospermidine" EXACT [KEGG COMPOUND:]
synonym: "C18H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDFFNDBAEOHIDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:17048
name: nororientaline
alt_id: CHEBI:25595
alt_id: CHEBI:7636
alt_id: CHEBI:14669
def: "An isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3." []
synonym: "1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nororientaline" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:24923
relationship: is_conjugate_base_of CHEBI:57996

[Term]
id: CHEBI:38608
name: dibenzazecine alkaloid
synonym: "dibenzazecine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:38607
is_a: CHEBI:24921

[Term]
id: CHEBI:17390
name: allocryptopine
alt_id: CHEBI:2597
alt_id: CHEBI:13762
alt_id: CHEBI:22358
def: "A dibenzazecine alkaloid that has formula C21H23NO5." []
synonym: "Thalictrimine" RELATED [ChemIDplus:]
synonym: "beta-Homochelidonine" RELATED [ChemIDplus:]
synonym: "3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Allocryptopine" RELATED [ChemIDplus:]
synonym: "alpha-Fagarine" RELATED [ChemIDplus:]
synonym: "5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one" RELATED [ChemIDplus:]
synonym: "Allocryptopine" EXACT [KEGG COMPOUND:]
synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYBRYAPKQCZIAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38608

[Term]
id: CHEBI:16415
name: protopine
alt_id: CHEBI:26356
alt_id: CHEBI:8591
alt_id: CHEBI:14958
def: "A dibenzazecine alkaloid that has formula C20H19NO5." []
synonym: "Fumarine" RELATED [ChemIDplus:]
synonym: "Macleyine" RELATED [ChemIDplus:]
synonym: "4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one" RELATED [ChemIDplus:]
synonym: "Corydinine" RELATED [ChemIDplus:]
synonym: "7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:]
synonym: "Protopine" EXACT [KEGG COMPOUND:]
synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38608

[Term]
id: CHEBI:42
name: (+)-pronuciferine
def: "An isoquinoline alkaloid that has formula C19H21NO3." []
synonym: "(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Milthanthine" RELATED [ChemIDplus:]
synonym: "N,O-Dimethylcrotonosine" RELATED [ChemIDplus:]
synonym: "N-Methylstepharine" RELATED [ChemIDplus:]
synonym: "Pronuciferin" RELATED [ChemIDplus:]
synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUYQEGNOQLRQAQ-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:4331
name: dauricine
def: "An isoquinoline alkaloid that has formula C38H44N2O6." []
synonym: "4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dauricine" EXACT [KEGG COMPOUND:]
synonym: "C38H44N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQASRZOCERRGBL-ROJLCIKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:2623
name: amaryllisine
def: "An isoquinoline alkaloid that has formula C18H23NO4." []
synonym: "Amaryllisine" EXACT [KEGG COMPOUND:]
synonym: "(3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1C[C@@H]2[N@]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FADGQBPUPGSTJB-GEWABHDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:2971
name: backebergine
def: "An isoquinoline alkaloid that has formula C11H11NO2." []
synonym: "Backebergine" EXACT [KEGG COMPOUND:]
synonym: "6,7-dimethoxyisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2ccncc2cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAJVYESKUNMYPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:9509
name: thalicarpine
def: "An isoquinoline alkaloid that has formula C41H48N2O8." []
synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taliblastine" RELATED [ChemIDplus:]
synonym: "TBL" RELATED [ChemIDplus:]
synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thalicarpine" EXACT [KEGG COMPOUND:]
synonym: "C41H48N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCTJIMXXSXQXRI-KYJUHHDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:2444
name: actinodaphnine
def: "An isoquinoline alkaloid that has formula C18H17NO4." []
synonym: "(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Actinodaphnine" EXACT [KEGG COMPOUND:]
synonym: "Actinodaphine" RELATED [KEGG COMPOUND:]
synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYJUHRAQPIBWNV-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:14027
name: corydaline
def: "An isoquinoline alkaloid that has formula C22H27NO4." []
synonym: "(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" RELATED [IUPAC:]
synonym: "2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H27NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRSRXLJTYQVOHC-YEJXKQKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:2538
name: alangiside
def: "An isoquinoline alkaloid that has formula C25H31NO10." []
synonym: "Alangiside" EXACT [KEGG COMPOUND:]
synonym: "(11S,12aR,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxy-5,6,12,12a,13,13a-hexahydro-11H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H31NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCYNGTTVQNJTCV-KFWOGKQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:22798

[Term]
id: CHEBI:18106
name: deacetylipecoside
alt_id: CHEBI:23565
alt_id: CHEBI:14101
alt_id: CHEBI:4337
def: "An isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre." []
synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deacetylipecoside" EXACT [KEGG COMPOUND:]
synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:22798
relationship: is_conjugate_base_of CHEBI:58379

[Term]
id: CHEBI:17286
name: deacetylisoipecoside
alt_id: CHEBI:23566
alt_id: CHEBI:14102
alt_id: CHEBI:4338
def: "Isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen." []
synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deacetylisoipecoside" EXACT [KEGG COMPOUND:]
synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTAVTRZTGFLKSC-ONGZBVEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921
is_a: CHEBI:22798
relationship: is_conjugate_base_of CHEBI:58091

[Term]
id: CHEBI:2535
name: alangicine
def: "An isoquinoline alkaloid that has formula C28H36N2O5." []
synonym: "(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alangicine" EXACT [KEGG COMPOUND:]
synonym: "C28H36N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVJBPTBCDSPZDC-CEXJFXJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:2536
name: alangimarckine
def: "An isoquinoline alkaloid that has formula C29H37N3O3." []
synonym: "(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alangimarckine" EXACT [KEGG COMPOUND:]
synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZIKDLPHKDIUHH-PCYHDRSOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:3092
name: bicuculline
def: "Bicuculline is a light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species." []
synonym: "(6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bicucullin" RELATED [ChemIDplus:]
synonym: "Bicculine" RELATED [ChemIDplus:]
synonym: "d-Bicuculline" RELATED [ChemIDplus:]
synonym: "Bicuculline" EXACT [KEGG COMPOUND:]
synonym: "C20H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:31503
name: dioncopeltine A
alt_id: CHEBI:471487
def: "The biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum." []
synonym: "Dioncopeltine A" EXACT [KEGG COMPOUND:]
synonym: "Triphyopeltine" RELATED [KEGG COMPOUND:]
synonym: "(1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioncopeltine A" EXACT [ChEMBL:]
synonym: "C23H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQSUAGVTKAZDJV-CHWSQXEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24921

[Term]
id: CHEBI:24923
name: isoquinolinol
synonym: "isoquinolinols" RELATED [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:31039
name: 1,3-dimethylisoquinoline-6,8-diol
def: "Isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups." []
synonym: "1,3-dimethylisoquinoline-6,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,8-dihydroxy-1,3-dimethylisoquinoline" RELATED [ChEBI:]
synonym: "1,3-Dimethyl-6,8-isoquinolinediol" RELATED [KEGG COMPOUND:]
synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2cc(O)cc(O)c2c(C)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFCOBHKSUZDTLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24923

[Term]
id: CHEBI:26901
name: benzyltetrahydroisoquinoline
is_a: CHEBI:24922

[Term]
id: CHEBI:16804
name: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline
alt_id: CHEBI:18716
alt_id: CHEBI:11019
alt_id: CHEBI:364
alt_id: CHEBI:363
def: "A benzyltetrahydroisoquinoline that has formula C16H17N." []
synonym: "1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline" RELATED [ChemIDplus:]
synonym: "rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1BnTIQ" RELATED [ChemIDplus:]
synonym: "(R,S)-Tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1Cc2ccccc2C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57902
is_a: CHEBI:26901

[Term]
id: CHEBI:15979
name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
alt_id: CHEBI:12604
alt_id: CHEBI:7304
alt_id: CHEBI:7305
alt_id: CHEBI:21748
def: "A benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent." []
synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:]
synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:]
synonym: "C17H19N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCc2ccccc2C1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57598
is_a: CHEBI:26901

[Term]
id: CHEBI:48351
name: (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." []
synonym: "(1R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCc2ccccc2[C@H]1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15979

[Term]
id: CHEBI:48352
name: (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." []
synonym: "(1S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCc2ccccc2[C@@H]1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15979

[Term]
id: CHEBI:39484
name: (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
def: "An isoquinoline that has formula C20H22FN3O2." []
synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [ChEBI:]
synonym: "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" RELATED [PDBeChem:]
synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [PDBeChem:]
synonym: "C20H22FN3O2" RELATED FORMULA [PDBeChem:]
synonym: "N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEVYDSSAPNIURZ-AEFFLSMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:40634
name: (1R)-1-\{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl\}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
is_a: CHEBI:48276
is_a: CHEBI:24922

[Term]
id: CHEBI:41928
name: 3,4-dihydro-5-methylisoquinolinone
alt_id: CHEBI:33072
alt_id: CHEBI:41924
def: "An isoquinoline that has formula C10H11NO." []
synonym: "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" RELATED [ChEBI:]
synonym: "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" RELATED [PDBeChem:]
synonym: "C10H11NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2C(=O)NCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLLZPXDJYADIEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:8713
name: quinapril
def: "An isoquinoline that has formula C25H30N2O5." []
synonym: "quinapril" RELATED INN [ChemIDplus:]
synonym: "Quinaprilum" RELATED [ChemIDplus:]
synonym: "Quinapril" EXACT [KEGG COMPOUND:]
synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H30N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSDRRTOADPPCHY-HSQYWUDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:34665
name: debrisoquin
def: "An isoquinoline that has formula C10H13N3." []
synonym: "3,4-dihydroisoquinoline-2(1H)-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "debrisoquine" RELATED INN [ChEBI:]
synonym: "debrisoquinum" RELATED INN [ChEBI:]
synonym: "Debrisochinum" RELATED [ChemIDplus:]
synonym: "debrisoquina" RELATED INN [ChEBI:]
synonym: "Debrisoquin" EXACT [KEGG COMPOUND:]
synonym: "debrisoquine" RELATED INN [ChEBI:]
synonym: "Isocaramidine" RELATED [DrugBank:]
synonym: "C10H13N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:35359

[Term]
id: CHEBI:116225
name: nomifensine
def: "An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively." []
synonym: "Nomifensin" RELATED [NIST Chemistry WebBook:]
synonym: "D,L-nomifensine" RELATED [ChEBI:]
synonym: "Nomiphensine" RELATED [NIST Chemistry WebBook:]
synonym: "Nomifenison" RELATED [NIST Chemistry WebBook:]
synonym: "nomifensine" RELATED INN [ChemIDplus:]
synonym: "R/S-nomifensine" RELATED [ChEBI:]
synonym: "(+-)-Nomifensine" RELATED [ChemIDplus:]
synonym: "nomifensinum" RELATED INN [ChemIDplus:]
synonym: "nomifensina" RELATED INN [ChemIDplus:]
synonym: "Nomifensine" EXACT [NIST Chemistry WebBook:]
synonym: "2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine" RELATED [ChEBI:]
synonym: "(+-)-Nomifensin" RELATED [ChemIDplus:]
synonym: "8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChemIDplus:]
synonym: "2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1CC(c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:180847
name: (S)-nomifensine
def: "The S enantiomer of nomifensine." []
synonym: "(S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" RELATED [ChEMBL:]
synonym: "nomifensine (S)" RELATED [ChEBI:]
synonym: "(-)-Nomiphensine" RELATED [ChemIDplus:]
synonym: "(4S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChEBI:]
synonym: "(-)-Nomifensine" RELATED [ChemIDplus:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:116225

[Term]
id: CHEBI:521391
name: (R)-nomifensine
def: "The R enantiomer of nomifensine." []
synonym: "(R)-1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChemIDplus:]
synonym: "(4R)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Nomiphensine" RELATED [ChemIDplus:]
synonym: "(+)-Nomifensine" RELATED [ChemIDplus:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1C[C@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:116225

[Term]
id: CHEBI:55371
name: isoquinolinone
def: "An isoquinoline containing one or more oxo groups." []
synonym: "isoquinolinones" RELATED [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:18350
name: isoquinolin-1(2H)-one
alt_id: CHEBI:14478
alt_id: CHEBI:18848
alt_id: CHEBI:471
def: "An isoquinoline that has formula C9H7NO." []
synonym: "isoquinolin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1(2H)-isoquinolinone" RELATED [ChEBI:]
synonym: "1(2H)-Isoquinolinone" RELATED [KEGG COMPOUND:]
synonym: "Isoquinolin-1(2H)-one" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]ccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDBNYAPERZTOOF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922

[Term]
id: CHEBI:160129
name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
alt_id: CHEBI:47680
def: "A 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions." []
synonym: "7,8-dichloro-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2CCNCc2c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFPUBEDBBOGGIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:36683

[Term]
id: CHEBI:59021
name: 7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
def: "A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position." []
synonym: "7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11Cl2N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCc2ccc(Cl)c(Cl)c2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKQGPXVHWWVFPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:36683

[Term]
id: CHEBI:26373
name: pteridines
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:33833

[Term]
id: CHEBI:23792
name: dihydroxypteridine
synonym: "dihydroxypteridines" RELATED [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:16489
name: lumazine
alt_id: CHEBI:916
alt_id: CHEBI:11444
alt_id: CHEBI:19358
def: "A dihydroxypteridine that has formula C6H4N4O2." []
synonym: "pteridine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H,3H-pteridine-2,4-dione" RELATED [IUBMB:]
synonym: "2,4-Dihydroxypteridine" RELATED [KEGG COMPOUND:]
synonym: "Lumazine" EXACT [KEGG COMPOUND:]
synonym: "C6H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYEUUXMDVNYCAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23792

[Term]
id: CHEBI:27581
name: 7-hydroxy-6-methyl-8-D-ribityllumazine
alt_id: CHEBI:2265
alt_id: CHEBI:20790
def: "A D-ribityl derivative of lumazine." []
synonym: "1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Hydroxy-6-methyl-8-ribityl lumazine" RELATED [KEGG COMPOUND:]
synonym: "C12H18N4O7" RELATED FORMULA [ChEBI:]
synonym: "C12H16N4O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(O)nc(O)c2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,13,17-20,22H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYGDOCVXLOFAEN-BBVRLYRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:60900
name: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine
def: "A D-ribityl derivative of pteridine that is a potent inhibitor of riboflavin synthetase." []
synonym: "Photolumazine C" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16N4O7" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCYVUUAIJUUUPI-BBVRLYRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373
relationship: is_conjugate_acid_of CHEBI:60501

[Term]
id: CHEBI:20772
name: dihydroxypterin
synonym: "dihydroxypterins" RELATED [ChEBI:]
is_a: CHEBI:23792
is_a: CHEBI:26375

[Term]
id: CHEBI:28174
name: 6-(1,2,3-trihydroxypropyl)-7,8-dihydroxy-5,6,7,8-tetrahydropterin
alt_id: CHEBI:19459
alt_id: CHEBI:1005
is_a: CHEBI:25500
is_a: CHEBI:30436
is_a: CHEBI:20772

[Term]
id: CHEBI:16713
name: 2-aminopteridine-4,7-diol
alt_id: CHEBI:1000
alt_id: CHEBI:19453
alt_id: CHEBI:11508
def: "A dihydroxypteridine that has formula C6H5N5O2." []
synonym: "2-aminopteridine-4,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoxanthopterin" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-4,7-dihydroxypteridine" RELATED [KEGG COMPOUND:]
synonym: "C6H5N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2ncc(O)nc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLKCOBIIZKYKFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23792

[Term]
id: CHEBI:26375
name: pterins
is_a: CHEBI:26373

[Term]
id: CHEBI:26374
name: pterin
synonym: "pterin" EXACT [ChemIDplus:]
synonym: "4-oxopterin" RELATED [ChemIDplus:]
synonym: "pteridoxamine" RELATED [ChemIDplus:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26375

[Term]
id: CHEBI:18265
name: 2-aminopteridin-4-ol
alt_id: CHEBI:11513
def: "A pterin that has formula C6H5N5O." []
synonym: "2-aminopteridin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26374

[Term]
id: CHEBI:44992
name: 2-aminopteridin-4(3H)-one
alt_id: CHEBI:44990
alt_id: CHEBI:8627
def: "A pterin that has formula C6H5N5O." []
synonym: "PTERINE" RELATED [PDBeChem:]
synonym: "2-amino-4(3H)-pteridinone" RELATED [ChemIDplus:]
synonym: "2-Amino-4-oxopteridine" RELATED [KEGG COMPOUND:]
synonym: "Pterin" RELATED [KEGG COMPOUND:]
synonym: "2-aminopteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2nccnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26374

[Term]
id: CHEBI:37105
name: 2-aminopteridin-4(1H)-one
def: "A pterin that has formula C6H5N5O." []
synonym: "2-aminopteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4(1H)-pteridinone" RELATED [ChemIDplus:]
synonym: "2-amino-1H-pteridin-4-one" RELATED [ChemIDplus:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)c2nccnc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26374

[Term]
id: CHEBI:37445
name: folate
alt_id: CHEBI:24074
alt_id: CHEBI:24076
def: "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." []
synonym: "folates" RELATED [ChEBI:]
synonym: "folates" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26375

[Term]
id: CHEBI:23743
name: dihydrofolate
def: "A group of heterocyclic compounds based on the 7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." []
synonym: "dihydrofolates" RELATED [ChEBI:]
is_a: CHEBI:37445

[Term]
id: CHEBI:15634
name: 10-formyldihydrofolic acid
alt_id: CHEBI:697
alt_id: CHEBI:11303
alt_id: CHEBI:19107
def: "The 10-formyl derivative of dihydrofolic acid." []
synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(10-formyl-7,8-dihydropteroyl)-L-glutamate" RELATED [ChEBI:]
synonym: "10-formyl-7,8-dihydrofolate" RELATED [ChEBI:]
synonym: "10-Formyldihydrofolate" RELATED [KEGG COMPOUND:]
synonym: "10-formyldihydrofolic acid" EXACT [UniProt:]
synonym: "C20H21N7O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXFQDXABPXWSTK-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57452
is_a: CHEBI:23743

[Term]
id: CHEBI:15633
name: dihydrofolic acid
alt_id: CHEBI:42000
alt_id: CHEBI:14150
alt_id: CHEBI:4564
alt_id: CHEBI:12245
alt_id: CHEBI:20768
def: "A folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis." []
synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(7,8-dihydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "Dihydrofolate" RELATED [KEGG COMPOUND:]
synonym: "7,8-Dihydrofolic acid" RELATED [KEGG COMPOUND:]
synonym: "Dihydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydrofolate" RELATED [KEGG COMPOUND:]
synonym: "C19H21N7O6" RELATED FORMULA [ChEBI:]
synonym: "C19H21N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57451
is_a: CHEBI:23743

[Term]
id: CHEBI:26907
name: tetrahydrofolate
def: "A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." []
synonym: "tetrahydrofolates" RELATED [ChEBI:]
is_a: CHEBI:37445

[Term]
id: CHEBI:20506
name: 5,6,7,8-tetrahydrofolic acid
def: "A tetrahydrofolate that has formula C19H23N7O6." []
synonym: "tetrahydrofolic acid" RELATED [ChemIDplus:]
synonym: "5,6,7,8-tetrahydrofolic acid" EXACT [ChemIDplus:]
synonym: "tetrahydrofolate" RELATED [ChEBI:]
synonym: "THF" RELATED [ChEBI:]
synonym: "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:15635
name: (6S)-5,6,7,8-tetrahydrofolic acid
alt_id: CHEBI:18606
alt_id: CHEBI:12075
alt_id: CHEBI:10931
alt_id: CHEBI:9482
alt_id: CHEBI:46069
alt_id: CHEBI:15220
def: "A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions." []
synonym: "N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "(6S)-H4folate" RELATED [JCBN:]
synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-5,6,7,8-tetrahydropteroylglutamate" RELATED [ChEBI:]
synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [ChEBI:]
synonym: "(6S)-tetrahydrofolate" RELATED [ChEBI:]
synonym: "Tetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "Tetrahydrofolic acid" RELATED [KEGG COMPOUND:]
synonym: "(6S)-Tetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "(6S)-Tetrahydrofolic acid" RELATED [KEGG COMPOUND:]
synonym: "(6S)-THFA" RELATED [KEGG COMPOUND:]
synonym: "5,6,7,8-Tetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "THF" RELATED [KEGG COMPOUND:]
synonym: "(6S)-5,6,7,8-TETRAHYDROFOLATE" RELATED [PDBeChem:]
synonym: "C19H23N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSTNYGQPCMXVAQ-RYUDHWBXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57453
is_a: CHEBI:20506

[Term]
id: CHEBI:25345
name: methyltetrahydrofolate
def: "A group of heterocyclic compounds based on the N-methylated 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." []
synonym: "methyltetrahydrofolates" RELATED [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:20612
name: 5-methyltetrahydrofolate
def: "A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." []
synonym: "5-methyltetrahydrofolates" RELATED [ChEBI:]
is_a: CHEBI:25345

[Term]
id: CHEBI:25297
name: methylenetetrahydrofolate
synonym: "methylenetetrahydrofolate" EXACT [ChEBI:]
synonym: "methylenetetrahydrofolates" RELATED [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:12071
name: 5,10-methylenetetrahydrofolate(2-)
def: "A methylenetetrahydrofolate that has formula C20H21N7O6." []
synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-ABLWVSNPSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20502
is_a: CHEBI:25297

[Term]
id: CHEBI:15636
name: (6R)-5,10-methylenetetrahydrofolate(2-)
alt_id: CHEBI:10925
alt_id: CHEBI:18602
def: "A 5,10-methylenetetrahydrofolate(2-) that has formula C20H21N7O6." []
synonym: "(6R)-5,10-CH2-H4folate" RELATED [JCBN:]
synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate" RELATED [ChEBI:]
synonym: "(6R)-5,10-methylenetetrahydrofolate" RELATED [UniProt:]
synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-OLZOCXBDSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1989
is_a: CHEBI:12071

[Term]
id: CHEBI:60473
name: 5,10-methylenetetrahydrofolate polyglutamate macromolecule
def: "An ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one." []
synonym: "5,10-methylenetetrahydrofolate polyglutamate" RELATED [ChEBI:]
synonym: "C30H34N9O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53368

[Term]
id: CHEBI:61443
name: 5,10-methylenetetrahydrofolate polyglutamate polymer
def: "An ionic polymer, composed of 5,10-methylenetetrahydrofolate polyglutamate macromolecules." []
synonym: "5,10-methylenetetrahydrofolate polyglutamate" RELATED [ChEBI:]
is_a: CHEBI:60164

[Term]
id: CHEBI:24099
name: formyltetrahydrofolic acid
synonym: "C20H23N7O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:15640
name: 5-formyltetrahydrofolic acid
alt_id: CHEBI:12127
alt_id: CHEBI:2057
alt_id: CHEBI:18607
def: "The (6S)-enantiomer of 5-formyltetrahydrofolic acid." []
synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "[(6S)-5-formyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:]
synonym: "(6S)-5-HCO-H4folate" RELATED [JCBN:]
synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formyltetrahydrofolic acid" EXACT [UniProt:]
synonym: "Folinic acid" RELATED [KEGG COMPOUND:]
synonym: "5-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [KEGG COMPOUND:]
synonym: "(6S)-5-formyltetrahydrofolate" RELATED [ChEBI:]
synonym: "folinate" RELATED [ChEBI:]
synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57457
is_a: CHEBI:24099

[Term]
id: CHEBI:15637
name: 10-formyltetrahydrofolic acid
alt_id: CHEBI:11304
alt_id: CHEBI:19108
alt_id: CHEBI:698
alt_id: CHEBI:19109
def: "A form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis." []
synonym: "10-formyltetrahydropteroylglutamic acid" RELATED [ChemIDplus:]
synonym: "(6S)-10-HCO-H4folate" RELATED [JCBN:]
synonym: "N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "10-FTHF" RELATED [ChemIDplus:]
synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-formyltetrahydrofolic acid" EXACT [UniProt:]
synonym: "10-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "10-Formyl-THF" RELATED [KEGG COMPOUND:]
synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUFGTPPARQZWDO-YPMHNXCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24099
relationship: is_conjugate_acid_of CHEBI:57454

[Term]
id: CHEBI:24085
name: formimidoyltetrahydrofolic acid
synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:15639
name: 5-formimidoyltetrahydrofolic acid
alt_id: CHEBI:12126
alt_id: CHEBI:2056
alt_id: CHEBI:18603
def: "The 5-formimidoyl derivative of tetrahydrofolic acid." []
synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5-formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:]
synonym: "5-Formimidoyltetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "5-Formiminotetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "(6R)-5-formiminotetrahydrofolate" RELATED [ChEBI:]
synonym: "5-formiminotetrahydrofolate" RELATED [ChEBI:]
synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:]
synonym: "C20H24N8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCWUVLPMLLBDCU-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57456
is_a: CHEBI:24085

[Term]
id: CHEBI:15641
name: 5-methyltetrahydrofolic acid
alt_id: CHEBI:2097
alt_id: CHEBI:12146
def: "A tetrahydrofolate that has formula C20H25N7O6." []
synonym: "[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:]
synonym: "N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:]
synonym: "5-Methyltetrahydrofolate" RELATED [KEGG COMPOUND:]
synonym: "C20H25N7O6" RELATED FORMULA [ChEBI:]
synonym: "C20H25N7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26907
relationship: is_conjugate_acid_of CHEBI:18608

[Term]
id: CHEBI:30436
name: tetrahydropterin
alt_id: CHEBI:26918
alt_id: CHEBI:13613
synonym: "tetrahydropterins" RELATED [ChEBI:]
synonym: "tetrahydropteridines" RELATED [ChEBI:]
synonym: "a 5,6,7,8-tetrahydropteridine" RELATED [UniProt:]
is_a: CHEBI:26375

[Term]
id: CHEBI:28155
name: 6-(erythro-1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydropterin
alt_id: CHEBI:1004
alt_id: CHEBI:19458
is_a: CHEBI:30436
is_a: CHEBI:25500

[Term]
id: CHEBI:17804
name: 6-pyruvoyl-5,6,7,8-tetrahydropterin
alt_id: CHEBI:12236
alt_id: CHEBI:20757
alt_id: CHEBI:12234
alt_id: CHEBI:12235
alt_id: CHEBI:2235
def: "A tetrahydropterin that has formula C9H11N5O3." []
synonym: "1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dyspropterin" RELATED [ChEBI:]
synonym: "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [ChEBI:]
synonym: "6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [KEGG COMPOUND:]
synonym: "6-Pyruvoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:]
synonym: "6-Pyruvoyltetrahydropterin" RELATED [KEGG COMPOUND:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436

[Term]
id: CHEBI:15642
name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin
alt_id: CHEBI:10926
alt_id: CHEBI:254
alt_id: CHEBI:18604
def: "A tetrahydropterin that has formula C9H14N4O3." []
synonym: "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [KEGG COMPOUND:]
synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [ChEBI:]
synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2(O)N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJKIEFUPAPPGBC-PUSRYMNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436

[Term]
id: CHEBI:15372
name: 5,6,7,8-tetrahydrobiopterin
alt_id: CHEBI:12074
alt_id: CHEBI:26902
alt_id: CHEBI:9480
alt_id: CHEBI:15219
alt_id: CHEBI:43063
def: "A biopterin that has formula C9H15N5O3." []
synonym: "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6,7,8-tetrahydrobiopterin" EXACT [UniProt:]
synonym: "BH4" RELATED [ChemIDplus:]
synonym: "BH4" RELATED [ChEBI:]
synonym: "5,6,7,8-Tetrahydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone" RELATED [KEGG COMPOUND:]
synonym: "Tetrahydrobiopterin" RELATED [KEGG COMPOUND:]
synonym: "5,6,7,8-TETRAHYDROBIOPTERIN" EXACT [PDBeChem:]
synonym: "C9H15N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436
is_a: CHEBI:22881

[Term]
id: CHEBI:15374
name: 4a-hydroxytetrahydrobiopterin
alt_id: CHEBI:10740
alt_id: CHEBI:12053
def: "A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position." []
synonym: "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H15N5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJKIEFUPAPPGBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436

[Term]
id: CHEBI:52447
name: tetrahydrodictyopterin
def: "A 5,6,7,8-tetrahydrobiopterin that has formula C9H15N5O3." []
synonym: "DH4" RELATED [SUBMITTER:]
synonym: "D-threo-tetrahydrobiopterin" RELATED [SUBMITTER:]
synonym: "2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNKQXYHWGSIFBK-UNEIAVTISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15372

[Term]
id: CHEBI:59560
name: sapropterin
def: "A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer)." []
synonym: "sapropterin" RELATED INN [ChemIDplus:]
synonym: "6R-L-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:]
synonym: "(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone" RELATED [ChemIDplus:]
synonym: "(6R)-L-erythro-tetrahydrobiopterin" RELATED [ChEBI:]
synonym: "sapropterina" RELATED INN [ChemIDplus:]
synonym: "6R-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:]
synonym: "tetrahydrobiopterin" RELATED [DrugBank:]
synonym: "sapropterinum" RELATED INN [ChemIDplus:]
synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-THBP" RELATED [ChEBI:]
synonym: "6R-BH4" RELATED [ChEBI:]
synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNKQXYHWGSIFBK-RPDRRWSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436
is_a: CHEBI:15372

[Term]
id: CHEBI:17248
name: 6-lactoyl-5,6,7,8-tetrahydropterin
alt_id: CHEBI:12222
alt_id: CHEBI:2207
alt_id: CHEBI:20738
def: "A tetrahydropterin that has formula C9H13N5O3." []
synonym: "2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Lactoyltetrahydropterin" RELATED [ChemIDplus:]
synonym: "6-1'-Oxo-2'-hydroxypropyl tetrahydropterin" RELATED [ChemIDplus:]
synonym: "2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one" RELATED [ChEBI:]
synonym: "6-Lactoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:]
synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKCYZTKHPLJZDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30436

[Term]
id: CHEBI:16095
name: sepiapterin
alt_id: CHEBI:9113
alt_id: CHEBI:26647
alt_id: CHEBI:15080
def: "A pterin that has formula C9H11N5O3." []
synonym: "1-(2-amino-7,8-dihydro-4-hydroxypteridine-6-yl)-2-hydroxypropan-1-one" RELATED [IUBMB:]
synonym: "2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one" RELATED [ChEBI:]
synonym: "2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sepiapterin" EXACT [KEGG COMPOUND:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPVOXUSPXFPWBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26375

[Term]
id: CHEBI:40856
name: 2-amino-6-\{[(4-carboxyphenyl)amino]methyl\}-4-hydroxypteridin-1-ium
alt_id: CHEBI:40849
alt_id: CHEBI:37053
def: "A pterin that has formula C14H13N6O3." []
synonym: "2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM" RELATED [PDBeChem:]
synonym: "PTERIC ACID" RELATED [PDBeChem:]
synonym: "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27623
is_a: CHEBI:26375

[Term]
id: CHEBI:25500
name: neopterins
is_a: CHEBI:26375

[Term]
id: CHEBI:17001
name: 7,8-dihydroneopterin
alt_id: CHEBI:1001
alt_id: CHEBI:11510
alt_id: CHEBI:30567
alt_id: CHEBI:19454
alt_id: CHEBI:44427
def: "A neopterin that has formula C9H13N5O4." []
synonym: "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine" RELATED [KEGG COMPOUND:]
synonym: "Dihydroneopterin" RELATED [KEGG COMPOUND:]
synonym: "7,8-Dihydroneopterin" EXACT [ChemIDplus:]
synonym: "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" RELATED [PDBeChem:]
synonym: "C9H13N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQIFAMYNGGOTFB-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797
is_a: CHEBI:25500

[Term]
id: CHEBI:28670
name: neopterin
alt_id: CHEBI:25499
alt_id: CHEBI:7511
is_a: CHEBI:25500

[Term]
id: CHEBI:49751
name: D-monapterin
def: "A neopterin in which the 1,2,3-trihydroxypropyl side-chain is in 1S,2S configuration." []
synonym: "D-MONAPTERIN" EXACT [PDBeChem:]
synonym: "2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11N5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMQYVXCPAOLZOK-NJGYIYPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25500

[Term]
id: CHEBI:38797
name: dihydropterin
synonym: "dihydropterins" RELATED [ChEBI:]
is_a: CHEBI:26375

[Term]
id: CHEBI:17083
name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol
alt_id: CHEBI:19456
alt_id: CHEBI:1003
alt_id: CHEBI:11511
def: "A dihydropterin that has formula C7H9N5O2." []
synonym: "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" RELATED [KEGG COMPOUND:]
synonym: "C7H9N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2N=C(CO)CNc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQQNNQTXUGLUEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797

[Term]
id: CHEBI:15643
name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin
alt_id: CHEBI:18605
alt_id: CHEBI:255
alt_id: CHEBI:10927
def: "A dihydropterin that has formula C9H12N4O2." []
synonym: "(6R)-2-amino-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [ChEBI:]
synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [KEGG COMPOUND:]
synonym: "C9H12N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHQJVZLJDXWFFX-ZMIZWQJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797

[Term]
id: CHEBI:15375
name: 7,8-dihydrobiopterin
alt_id: CHEBI:20767
alt_id: CHEBI:14144
alt_id: CHEBI:12244
alt_id: CHEBI:2250
alt_id: CHEBI:4555
def: "A biopterin that has formula C9H13N5O3." []
synonym: "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEMXZDUTFRTWPE-AWFVSMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22881
is_a: CHEBI:38797

[Term]
id: CHEBI:20680
name: 6,7-dihydrobiopterin
def: "A biopterin that has formula C9H13N5O3." []
synonym: "Dihydrobiopterin" RELATED [KEGG COMPOUND:]
synonym: "q-dihydrobiopterin" RELATED [ChEBI:]
synonym: "6,7-dihydrobiopterin" EXACT [ChEBI:]
synonym: "2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrobiopterin" RELATED [UniProt:]
synonym: "quinoid-dihydrobiopterin" RELATED [ChEBI:]
synonym: "6,7-Dihydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "Quinoid-dihydrobiopterin" RELATED [KEGG COMPOUND:]
synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHQJVZLJDXWFFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797
is_a: CHEBI:22881

[Term]
id: CHEBI:28370
name: 6-pyruvoyl-7,8-dihydropterin
alt_id: CHEBI:1006
alt_id: CHEBI:19460
def: "A 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position." []
synonym: "1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-oxo-6-(1',2'-dioxopropyl)-7,8-dihydropteridine" RELATED [ChEBI:]
synonym: "C9H9N5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAIMTWRHMGIREN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38797

[Term]
id: CHEBI:22881
name: biopterins
is_a: CHEBI:26375

[Term]
id: CHEBI:15373
name: biopterin
alt_id: CHEBI:13904
alt_id: CHEBI:22880
alt_id: CHEBI:3107
def: "A pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins." []
synonym: "2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [ChEBI:]
synonym: "Biopterin" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [KEGG COMPOUND:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHQIJBMDNUYRAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22881

[Term]
id: CHEBI:41183
name: D-erythro-biopterin
def: "A biopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration." []
synonym: "2-amino-6-[(1S,2R)-11]pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Biopterin" RELATED [DrugBank:]
synonym: "(S,R)-biopterin" RELATED [ChEBI:]
synonym: "C9H11N5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHQIJBMDNUYRAM-AWFVSMACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15373

[Term]
id: CHEBI:28889
name: 5,6,7,8-tetrahydropteridine
alt_id: CHEBI:20507
alt_id: CHEBI:12077
alt_id: CHEBI:9487
def: "A pteridine that has formula C6H8N4." []
synonym: "5,6,7,8-tetrahydropteridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydropteridine" RELATED [KEGG COMPOUND:]
synonym: "5,6,7,8-Tetrahydropteridine" EXACT [KEGG COMPOUND:]
synonym: "C6H8N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CNc2ncncc2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDAICLIJTRXNER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:17953
name: xanthopterin-B2
alt_id: CHEBI:10065
alt_id: CHEBI:15322
alt_id: CHEBI:27326
def: "A pteridine that has formula C9H10N4O4." []
synonym: "6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthopterin-B2" EXACT [KEGG COMPOUND:]
synonym: "1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one" RELATED [KEGG COMPOUND:]
synonym: "C9H10N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PINNBMAOEJRIQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:30156
name: 6,7-dihydropteridine
alt_id: CHEBI:4580
alt_id: CHEBI:12184
def: "A pteridine that has formula C6H6N4." []
synonym: "6,7-dihydropteridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydropteridine" RELATED [KEGG COMPOUND:]
synonym: "6,7-Dihydropteridine" EXACT [KEGG COMPOUND:]
synonym: "6,7-dihydropteridine" EXACT [UniProt:]
synonym: "C6H6N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN=c2ncncc2=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:17410
name: pteridine-2,4,6,7-tetrol
alt_id: CHEBI:15225
alt_id: CHEBI:9490
def: "A pteridine that has formula C6H4N4O4." []
synonym: "pteridine-2,4,6,7-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydroxypteridine" RELATED [KEGG COMPOUND:]
synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)c2nc(O)c(O)nc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVKRISPIRVEPFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26373

[Term]
id: CHEBI:26513
name: quinolines
def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." []
is_a: CHEBI:27171

[Term]
id: CHEBI:23765
name: quinolone
synonym: "quinolones" RELATED [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:20114
name: 3-methylquinolin-2(1H)-one
def: "A quinolone that has formula C10H9ON." []
synonym: "3-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyl-2-oxo-1,2-dihydroquinoline" RELATED [UM-BBD:]
synonym: "3-methyl-2-quinolone" RELATED [ChEBI:]
synonym: "C10H9ON" RELATED FORMULA [ChEBI:]
synonym: "C10H9ON" RELATED FORMULA [UM-BBD:]
synonym: "Cc1cc2ccccc2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POYSUXIHCXBJPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:17143
name: 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one
alt_id: CHEBI:12079
alt_id: CHEBI:20512
alt_id: CHEBI:2000
alt_id: CHEBI:20509
def: "A dihydroxyquinoline that has formula C10H11NO3." []
synonym: "5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline" RELATED [KEGG COMPOUND:]
synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2C(O)C(O)C=Cc2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVOTYNRTIAIBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:26507

[Term]
id: CHEBI:16937
name: 5,6-dihydroxy-3-methylquinolin-2(1H)-one
alt_id: CHEBI:20513
alt_id: CHEBI:12080
alt_id: CHEBI:2001
def: "A dihydroxyquinoline that has formula C10H9NO3." []
synonym: "5,6-dihydroxy-3-methylquinolin-2(1H)-one" EXACT [ChEBI:]
synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2c(O)c(O)ccc2[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYHQVDIUZANYNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26507
is_a: CHEBI:23765

[Term]
id: CHEBI:20722
name: 6-hydroxy-3-methylquinolin-2(1H)-one
is_a: CHEBI:23765
is_a: CHEBI:38775

[Term]
id: CHEBI:18289
name: quinolin-2(1H)-one
alt_id: CHEBI:15002
alt_id: CHEBI:26500
alt_id: CHEBI:44584
alt_id: CHEBI:850
def: "A quinolone that has formula C9H7NO." []
synonym: "2-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "alpha-Quinolone" RELATED [NIST Chemistry WebBook:]
synonym: "o-Aminocinnamic acid lactam" RELATED [ChemIDplus:]
synonym: "quinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbostyril" RELATED [ChemIDplus:]
synonym: "2-quinolone" RELATED [ChEBI:]
synonym: "QUINOLIN-2(1H)-ONE" EXACT [PDBeChem:]
synonym: "Quinolin-2(1H)-one" EXACT [KEGG COMPOUND:]
synonym: "2(1H)-Quinolinone" RELATED [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LISFMEBWQUVKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:16569
name: 3-hydroxyquinolin-4(1H)-one
alt_id: CHEBI:11801
alt_id: CHEBI:1514
def: "A quinoline having the keto group at the 4-position and an additional hydroxy substituent at the 3-position." []
synonym: "3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-1H-quinolin-4-one" RELATED [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:38775
relationship: is_conjugate_acid_of CHEBI:57819

[Term]
id: CHEBI:48986
name: 4-methylquinolin-2(1H)-one
def: "A quinolone that has formula C10H9NO." []
synonym: "4-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(1H)-Lepidinone" RELATED [ChemIDplus:]
synonym: "4-methyl-2-quinolone" RELATED [ChEBI:]
synonym: "C10H9NO" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APLVPBUBDFWWAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:48987
name: 7-hydroxyquinolin-2(1H)-one
def: "A monohydroxyquinoline that has formula C9H7O2N." []
synonym: "7-hydroxy-2-quinolone" RELATED [ChEBI:]
synonym: "C9H7O2N" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2ccc(=O)[nH]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBSPUDKBNOZFMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775
is_a: CHEBI:23765

[Term]
id: CHEBI:48988
name: 8-hydroxyquinolin-2(1H)-one
def: "A monohydroxyquinoline that has formula C9H7NO2." []
synonym: "8-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-hydroxy-2-quinolone" RELATED [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXZKYYHTWHJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775
is_a: CHEBI:23765

[Term]
id: CHEBI:48989
name: 8-methylquinolin-2(1H)-one
def: "A quinolone that has formula C10H9NO." []
synonym: "8-methyl-2-quinolone" RELATED [ChEBI:]
synonym: "8-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXPVCQMOIBCSDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:48990
name: 8-chloroquinolin-2(1H)-one
def: "A quinolone that has formula C9H6ClNO." []
synonym: "8-chloro-2-quinolone" RELATED [ChEBI:]
synonym: "8-chloroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNXUGJMCFLONJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:36683

[Term]
id: CHEBI:48995
name: 5-hydroxyquinolin-2(1H)-one
def: "A monohydroxyquinoline that has formula C9H7NO2." []
synonym: "5-hydroxy-2-quinolone" RELATED [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOXGLLQTNQBDKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:38775

[Term]
id: CHEBI:48996
name: 6-hydroxyquinolin-2(1H)-one
def: "A monohydroxyquinoline that has formula C9H7NO2." []
synonym: "6-hydroxy-2-quinolone" RELATED [ChEBI:]
synonym: "6-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2[nH]c(=O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQLYZDRHNHZHIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
is_a: CHEBI:38775

[Term]
id: CHEBI:2438
name: acrophylline
def: "A quinolone that has formula C17H17NO3." []
synonym: "Acrophylline" EXACT [KEGG COMPOUND:]
synonym: "7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GARIOWCJZYSSOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:29216
name: 3-hydroxy-2-methylquinolin-4(1H)-one
alt_id: CHEBI:1515
alt_id: CHEBI:11802
def: "A quinolin-4-one having methyl and hydroxy substituents at the 2- and 3-positions respectively." []
synonym: "3-Hydroxy-2-methyl-1H-quinolin-4-one" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxy-2-methylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]c2ccccc2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSCXZVPPDJYLDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765
relationship: is_conjugate_acid_of CHEBI:58616

[Term]
id: CHEBI:62219
name: 2-heptyl-4-quinolone
def: "A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2." []
synonym: "2-heptylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-heptyl-4-quinolone" EXACT [UniProt:]
synonym: "2-heptyl-4(1H)-quinolone" RELATED [ChEBI:]
synonym: "2-heptyl-1H-quinolin-4-one" RELATED [ChEBI:]
synonym: "C16H21NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCc1cc(=O)c2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYRHHBXYXSYGHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:29472
name: 2-heptyl-3-hydroxy-4-quinolone
def: "A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3." []
synonym: "2-heptyl-3-hydroxy-quinolone" RELATED [MetaCyc:]
synonym: "2-heptyl-3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "PQS" RELATED [MetaCyc:]
synonym: "Pseudomonas quinolone signal" RELATED [MetaCyc:]
synonym: "2-heptyl-3-hydroxy-4(1H)-quinolone" RELATED [ChEBI:]
synonym: "2-Heptyl-3-hydroxy-quinolone" RELATED [KEGG COMPOUND:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCc1[nH]c2ccccc2c(=O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEIUIHOQDSVZJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23765

[Term]
id: CHEBI:26509
name: quinoline alkaloid
synonym: "quinoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:22315

[Term]
id: CHEBI:27656
name: camptothecin
alt_id: CHEBI:3343
alt_id: CHEBI:22997
synonym: "CPT" RELATED [DrugBank:]
synonym: "21,22-Secocamptothecin-21-oic acid lactone" RELATED [ChemIDplus:]
synonym: "(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "20(S)-camptothecine" RELATED [ChemIDplus:]
synonym: "Camptothecine" RELATED [ChemIDplus:]
synonym: "(+)-camptothecine" RELATED [DrugBank:]
synonym: "(+)-camptothecin" RELATED [DrugBank:]
synonym: "(S)-(+)-camptothecin" RELATED [DrugBank:]
synonym: "D-camptothecin" RELATED [DrugBank:]
synonym: "Camptothecin" EXACT [KEGG COMPOUND:]
synonym: "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSJKWCGYPAHWDS-FQEVSTJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48626
is_a: CHEBI:26509

[Term]
id: CHEBI:2435
name: acronidine
def: "A quinoline alkaloid that has formula C18H17NO4." []
synonym: "5,11-dimethoxy-3,3-dimethyl-3H-furo[2,3-b]pyrano[3,2-f]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acronidine" EXACT [KEGG COMPOUND:]
synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUJFBNIGLPDCAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:2436
name: acronycidine
def: "A quinoline alkaloid that has formula C15H15NO5." []
synonym: "4,5,7,8-tetramethoxyfuro[2,3-b]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acronycidine" EXACT [KEGG COMPOUND:]
synonym: "Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-" RELATED [KEGG COMPOUND:]
synonym: "C15H15NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTCGYRFLVLFRGW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:10435
name: beta-obscurine
def: "A quinoline alkaloid that has formula C17H24N2O." []
synonym: "beta-Obscurine" EXACT [KEGG COMPOUND:]
synonym: "(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCN(C)[C@]11C[C@H](C)C[C@H]2Cc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIQKNJDHWYZFFT-IPJQOSJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:51323
name: cinchona alkaloid
def: "An alkaloid based on a cinchonan skeleton." []
synonym: "cinchona alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:15854
name: quinine
alt_id: CHEBI:569215
alt_id: CHEBI:127176
alt_id: CHEBI:15001
alt_id: CHEBI:8723
alt_id: CHEBI:602929
alt_id: CHEBI:355947
alt_id: CHEBI:26499
def: "A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy." []
synonym: "(R)-(-)-quinine" RELATED [ChEBI:]
synonym: "6'-methoxycinchonidine" RELATED [ChEBI:]
synonym: "chinine" RELATED [ChEBI:]
synonym: "quinina" RELATED [ChEBI:]
synonym: "(8S,9R)-quinine" RELATED [NIST Chemistry WebBook:]
synonym: "(9R)-6'-methoxy-8alpha-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol" RELATED [ChEBI:]
synonym: "(-)-quinine" RELATED [ChemIDplus:]
synonym: "chininum" RELATED [ChEBI:]
synonym: "Chinin" RELATED [ChemIDplus:]
synonym: "quinine" EXACT [ChEMBL:]
synonym: "Quinine" EXACT [KEGG COMPOUND:]
synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51323
relationship: has_parent_hydride CHEBI:59138
relationship: is_conjugate_base_of CHEBI:137041

[Term]
id: CHEBI:3703
name: cinchonidine
def: "8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." []
synonym: "(-)-cinchonidine" RELATED [ChemIDplus:]
synonym: "alpha-quinidine" RELATED [ChemIDplus:]
synonym: "(8S,9R)-cinchonidine" RELATED [ChemIDplus:]
synonym: "(8alpha,9R)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cinchonidine" EXACT [KEGG COMPOUND:]
synonym: "(8S,9R)-cinchonan-9-ol" RELATED [ChEBI:]
synonym: "L-cinchonidine" RELATED [NIST Chemistry WebBook:]
synonym: "cinchovatine" RELATED [NIST Chemistry WebBook:]
synonym: "(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol" RELATED [ChEBI:]
synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-KODHJQJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51323
relationship: has_parent_hydride CHEBI:59138
is_a: CHEBI:115155

[Term]
id: CHEBI:3638
name: chloroquine
def: "A quinoline alkaloid that has formula C18H26ClN3." []
synonym: "Capquin" RELATED BRAND_NAME [DrugBank:]
synonym: "cloroquina" RELATED INN [ChemIDplus:]
synonym: "Reumachlor" RELATED BRAND_NAME [DrugBank:]
synonym: "Nivaquine B" RELATED BRAND_NAME [DrugBank:]
synonym: "chloroquine" RELATED INN [ChemIDplus:]
synonym: "Artrichin" RELATED BRAND_NAME [DrugBank:]
synonym: "Sanoquin" RELATED BRAND_NAME [DrugBank:]
synonym: "Bemaphate" RELATED BRAND_NAME [DrugBank:]
synonym: "chloroquinum" RELATED INN [ChemIDplus:]
synonym: "Resoquine" RELATED BRAND_NAME [DrugBank:]
synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [NIST Chemistry WebBook:]
synonym: "Chloroquine" EXACT [KEGG COMPOUND:]
synonym: "Chlorochin" RELATED [ChemIDplus:]
synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aralen" RELATED BRAND_NAME [DrugBank:]
synonym: "C18H26ClN3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:48811
name: (R)-chloroquine
alt_id: CHEBI:48810
alt_id: CHEBI:39253
def: "A chloroquine that has formula C18H26ClN3." []
synonym: "N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE" RELATED [PDBeChem:]
synonym: "(-)-chloroquine" RELATED [ChemIDplus:]
synonym: "(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:]
synonym: "(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:]
synonym: "(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-chloroquine" RELATED [ChemIDplus:]
synonym: "(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:]
synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-CQSZACIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3638

[Term]
id: CHEBI:39254
name: (S)-chloroquine
def: "A chloroquine that has formula C18H26ClN3." []
synonym: "(4S)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-chloroquine" RELATED [ChemIDplus:]
synonym: "(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:]
synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:3638

[Term]
id: CHEBI:31030
name: (-)-tortuosamine
def: "5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum)." []
synonym: "Tortuosamine" RELATED [KEGG COMPOUND:]
synonym: "2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Tortuosamine" EXACT [KEGG COMPOUND:]
synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFRVOGLOHJOHAY-HXUWFJFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:26508
name: quinoline N-oxide
synonym: "quinoline N-oxides" RELATED [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:35580

[Term]
id: CHEBI:28362
name: 2-heptyl-4-hydroxyquinoline N-oxide
alt_id: CHEBI:43264
alt_id: CHEBI:1103
alt_id: CHEBI:43309
alt_id: CHEBI:19587
def: "An inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559." []
synonym: "2-heptylquinolin-4-ol 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HQNO" RELATED [ChemIDplus:]
synonym: "2-(n-heptyl)-4-hydroxyquinoline N-oxide" RELATED [ChemIDplus:]
synonym: "HOQNO" RELATED [ChEBI:]
synonym: "2-heptyl-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:]
synonym: "2-heptyl-4-quinolinol 1-oxide" RELATED [ChemIDplus:]
synonym: "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" RELATED [PDBeChem:]
synonym: "2-Heptyl-4-hydroxyquinoline-N-oxide" RELATED [KEGG COMPOUND:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZPACTGCRWDXCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775
is_a: CHEBI:26508

[Term]
id: CHEBI:28469
name: 4-(hydroxyamino)quinoline N-oxide
alt_id: CHEBI:11943
alt_id: CHEBI:1855
alt_id: CHEBI:20394
def: "A quinoline N-oxide that has formula C9H8N2O2." []
synonym: "4-(hydroxyamino)quinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyaminoquinoline N-oxide" RELATED [KEGG COMPOUND:]
synonym: "4-hydroxyaminoquinoline N-oxide" RELATED [ChEBI:]
synonym: "C9H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGXCMUKDRZHNCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36709
is_a: CHEBI:26508

[Term]
id: CHEBI:16907
name: 4-nitroquinoline N-oxide
alt_id: CHEBI:12037
alt_id: CHEBI:20460
alt_id: CHEBI:57944
alt_id: CHEBI:1917
def: "The 4-nitro derivative of quinoline N-oxide." []
synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitroquinoline-N-oxide" RELATED [ChemIDplus:]
synonym: "4-Nitroquinoline-1-oxide" RELATED [ChemIDplus:]
synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI:]
synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI:]
synonym: "4-nitroquinoline N-oxide" EXACT [UniProt:]
synonym: "4-Nitroquinoline 1-oxide" RELATED [KEGG COMPOUND:]
synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C9H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHQDZJICGQWFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26508

[Term]
id: CHEBI:60341
name: purine N-oxides
def: "Any N-oxide of a purine or purine derivative." []
synonym: "purine N-oxide" RELATED [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:26508

[Term]
id: CHEBI:36709
name: aminoquinoline
synonym: "aminoquinoline" EXACT [ChEBI:]
synonym: "aminoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:38774
name: hydroxyquinoline
alt_id: CHEBI:38772
alt_id: CHEBI:26514
synonym: "hydroxyquinolines" RELATED [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:26507
name: dihydroxyquinoline
is_a: CHEBI:38774

[Term]
id: CHEBI:19713
name: 2-methylquinolin-3,4-diol
is_a: CHEBI:26507

[Term]
id: CHEBI:20138
name: 3-methylquinolin-2,8-diol
is_a: CHEBI:26507

[Term]
id: CHEBI:17715
name: quinoline-2,8-diol
alt_id: CHEBI:15003
alt_id: CHEBI:8724
alt_id: CHEBI:26501
def: "A dihydroxyquinoline that has formula C9H7NO2." []
synonym: "8-Hydroxycarbostyryl" RELATED [ChemIDplus:]
synonym: "quinoline-2,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxycarbostyril" RELATED [ChemIDplus:]
synonym: "2,8-Quinolinediol" RELATED [ChemIDplus:]
synonym: "Quinolin-2,8-diol" RELATED [KEGG COMPOUND:]
synonym: "2,8-dihydroxyquinoline" RELATED [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2cccc(O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXZKYYHTWHJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26507

[Term]
id: CHEBI:28788
name: quinoline-3,4-diol
alt_id: CHEBI:8728
alt_id: CHEBI:15005
alt_id: CHEBI:26503
def: "A dihydroxyquinoline that has formula C9H7NO2." []
synonym: "quinoline-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxyquinoline" RELATED [KEGG COMPOUND:]
synonym: "Quinoline-3,4-diol" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydroxyquinoline" RELATED [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cnc2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHTNYVRPYQQOMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26507

[Term]
id: CHEBI:28799
name: quinoline-4,6-diol
alt_id: CHEBI:1755
alt_id: CHEBI:26504
def: "Quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine." []
synonym: "quinoline-4,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy-1H-quinolin-4-one" RELATED [ChEBI:]
synonym: "4,6-Dihydroxyquinoline" RELATED [KEGG COMPOUND:]
synonym: "Quinoline-4,6-diol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2nccc(O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26507

[Term]
id: CHEBI:28883
name: quinoline-4,8-diol
alt_id: CHEBI:1759
alt_id: CHEBI:26505
def: "A dihydroxyquinoline that has formula C9H7NO2." []
synonym: "quinoline-4,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,8-Dihydroxyquinoline" RELATED [KEGG COMPOUND:]
synonym: "Quinoline-4,8-diol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccnc2c(O)cccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYELIMVFIITPER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26507

[Term]
id: CHEBI:38775
name: monohydroxyquinoline
synonym: "monohydroxyquinolines" RELATED [ChEBI:]
is_a: CHEBI:38774

[Term]
id: CHEBI:20139
name: 3-methylquinolin-2-ol
is_a: CHEBI:38775

[Term]
id: CHEBI:16365
name: quinolin-2-ol
alt_id: CHEBI:15004
alt_id: CHEBI:8725
alt_id: CHEBI:26502
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "2-Chinolinol" RELATED [ChEBI:]
synonym: "quinolin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinolin-2-ol" EXACT [KEGG COMPOUND:]
synonym: "2-Quinolinol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxyquinoline" RELATED [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LISFMEBWQUVKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:15815
name: quinolin-4-ol
alt_id: CHEBI:8726
alt_id: CHEBI:15006
alt_id: CHEBI:26506
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "4-Chinolinol" RELATED [ChEBI:]
synonym: "quinolin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-quinolinol" RELATED [ChEBI:]
synonym: "Quinolin-4-ol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMZDQRJGMBOQBF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:48980
name: quinolin-7-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "7-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "7-Chinolinol" RELATED [ChEBI:]
synonym: "quinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Quinolinol" RELATED [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2cccnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCRPPAPDRUBKRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:48981
name: quinolin-8-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "8-Hydroxy-chinolin" RELATED [ChemIDplus:]
synonym: "quinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxyquinoline" RELATED [ChemIDplus:]
synonym: "8-Quinol" RELATED [ChemIDplus:]
synonym: "8-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "8-OQ" RELATED [ChemIDplus:]
synonym: "8-quinolinol" RELATED [ChEBI:]
synonym: "1-Azanaphthalene-8-ol" RELATED [ChemIDplus:]
synonym: "8-Chinolinol" RELATED [ChEBI:]
synonym: "C9H7NO" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCJGNVYPOGVAJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:59477
name: chloroxine
def: "Quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. An synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp." []
synonym: "5,7-dichloro-8-quinolinol" RELATED [NIST Chemistry WebBook:]
synonym: "CHQ" RELATED [DrugBank:]
synonym: "5,7-dichloroxine" RELATED [NIST Chemistry WebBook:]
synonym: "5,7-dichloro-8-hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "5,7-dichloro-8-oxyquinoline" RELATED [NIST Chemistry WebBook:]
synonym: "5,7-dichloroquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7-dichlor-8-hydroxychinolin" RELATED [ChemIDplus:]
synonym: "5,7-dichlorooxine" RELATED [ChemIDplus:]
synonym: "C9H5Cl2NO" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(Cl)c2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDFKMLRRRCGAKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775
is_a: CHEBI:36683

[Term]
id: CHEBI:48993
name: quinolin-5-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "5-Chinolinol" RELATED [ChEBI:]
synonym: "5-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "5-Quinolinol" RELATED [NIST Chemistry WebBook:]
synonym: "quinolin-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cccc2ncccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYESAYHWISMZOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:48994
name: quinolin-6-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "6-Chinolinol" RELATED [ChEBI:]
synonym: "quinolin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "6-Quinolinol" RELATED [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2ncccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVYWMEWYEJLIER-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38775

[Term]
id: CHEBI:48486
name: 2-phenoxyquinolin-6-ol
def: "A hydroxyquinoline that has formula C15H11NO2." []
synonym: "2-phenoxyquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHNANNHKHGSUND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38774

[Term]
id: CHEBI:48489
name: 2-chloroquinolin-6-ol
def: "A hydroxyquinoline that has formula C9H6ClNO." []
synonym: "2-chloroquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(Cl)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XANCOYIVTNZKOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38774
is_a: CHEBI:36683

[Term]
id: CHEBI:48490
name: quinoline-2,6-diol
def: "A hydroxyquinoline that has formula C9H7NO2." []
synonym: "2,6-dihydroxyquinoline" RELATED [ChEBI:]
synonym: "quinoline-2,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(O)ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQLYZDRHNHZHIS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38774

[Term]
id: CHEBI:17244
name: 5,6-dihydroquinoline-2,5,6-triol
alt_id: CHEBI:19365
alt_id: CHEBI:11445
alt_id: CHEBI:924
def: "A hydroxyquinoline that has formula C9H9NO3." []
synonym: "5,6-dihydroquinoline-2,5,6-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5,6-Trihydroxy-5,6-dihydroquinoline" RELATED [KEGG COMPOUND:]
synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2nc(O)ccc2C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPQLNKXDNOVXAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38774

[Term]
id: CHEBI:47009
name: decahydroquinoline alkaloid
synonym: "decahydroquinoline alkaloid" EXACT [ChEBI:]
synonym: "decahydroquinoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:26513

[Term]
id: CHEBI:43678
name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
is_a: CHEBI:26513
is_a: CHEBI:38932

[Term]
id: CHEBI:46019
name: 1,1'-\{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]\}bis\{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium\}
is_a: CHEBI:26513
is_a: CHEBI:37947

[Term]
id: CHEBI:48982
name: methylquinoline
is_a: CHEBI:26513

[Term]
id: CHEBI:20140
name: 3-methylquinoline
def: "A methylquinoline that has formula C10H9N." []
synonym: "3-Methyl-1-benzazine" RELATED [UM-BBD:]
synonym: "3-methylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cnc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTBDAFLSBDGPEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48982

[Term]
id: CHEBI:48983
name: 4-methylquinoline
def: "A methylquinoline that has formula C10H9N." []
synonym: "Lepidine" RELATED [ChemIDplus:]
synonym: "Cincholepidine" RELATED [ChemIDplus:]
synonym: "Lepidin" RELATED [ChemIDplus:]
synonym: "4-Lepidine" RELATED [ChemIDplus:]
synonym: "p-Methylquinoline" RELATED [ChemIDplus:]
synonym: "gamma-Methylquinoline" RELATED [NIST Chemistry WebBook:]
synonym: "4-methylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUDSDYNRBDKLGK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48982

[Term]
id: CHEBI:48984
name: 8-methylquinoline
def: "A methylquinoline that has formula C10H9N." []
synonym: "8-methylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cccc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRLTTZUODKEYDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48982

[Term]
id: CHEBI:48985
name: 8-chloroquinoline
def: "A quinoline that has formula C9H6ClN." []
synonym: "8-chloroquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6ClN" RELATED FORMULA [ChemIDplus:]
synonym: "Clc1cccc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUSMDMDNFUYZTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:36683

[Term]
id: CHEBI:37994
name: 1,1'-diethyl-2,2'-cyanine
def: "A quinoline that has formula C23H23N2." []
synonym: "Decynium 22" RELATED [ChemIDplus:]
synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-diethyl-2,2'-cyanine" EXACT [ChemIDplus:]
synonym: "pseudoisocyanine" RELATED [ChemIDplus:]
synonym: "C23H23N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:38002
name: (E)-1,1'-diethyl-2,2'-cyanine
def: "A 1,1'-diethyl-2,2'-cyanine that has formula C23H23N2." []
synonym: "1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H23N2" RELATED FORMULA [ChEBI:]
synonym: "CCN1C(\\C=Cc2ccccc12)=C\\c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37994

[Term]
id: CHEBI:26800
name: styrylquinoline
is_a: CHEBI:26513

[Term]
id: CHEBI:51071
name: 2-styrylquinoline
def: "A styrylquinoline that has formula C17H13N." []
synonym: "2-(2-phenylethenyl)quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13N" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc2ccccc2n1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26800

[Term]
id: CHEBI:51072
name: trans-2-styrylquinoline
def: "A 2-styrylquinoline that has formula C17H13N." []
synonym: "2-[(E)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C\\c1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51071

[Term]
id: CHEBI:51073
name: cis-2-styrylquinoline
def: "A 2-styrylquinoline that has formula C17H13N." []
synonym: "2-[(Z)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C/c1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-BENRWUELSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51071

[Term]
id: CHEBI:51673
name: 8-benzyloxy-5,7-diphenylquinoline
def: "A quinoline that has formula C28H21NO." []
synonym: "8-(benzyloxy)-5,7-diphenylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H21NO" RELATED FORMULA [ChEBI:]
synonym: "C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
relationship: is_conjugate_base_of CHEBI:51674

[Term]
id: CHEBI:53700
name: quinoline yellow
def: "A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2." []
synonym: "Erio Chinoline Yellow 4G" RELATED [ChemIDplus:]
synonym: "Quinophthalone" RELATED [ChemIDplus:]
synonym: "2-(2-Quinolyl)-1,3-indandione" RELATED [ChemIDplus:]
synonym: "2-(2-Quinolyl)-1,3-indanedione" RELATED [ChemIDplus:]
synonym: "11641 Yellow" RELATED [ChemIDplus:]
synonym: "D&C Yellow No 11" RELATED [ChemIDplus:]
synonym: "2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H11NO2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZMJMCDDWKSTTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:213323
name: 1,2,3,4-tetrahydroquinoline
def: "The 1,2,3,4-tetrahydro derivative of quinoline." []
synonym: "1,2,3,4-Tetrahydrochinoline" RELATED [NIST Chemistry WebBook:]
synonym: "Tetrahydroquinoline" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydroquinoline" EXACT [ChemIDplus:]
synonym: "C9H11N" RELATED FORMULA [ChEBI:]
synonym: "C1CNc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBUJPTNKIBCYBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:59137
name: (8xi)-cinchonan
def: "Cinchonan or its (8S)-epimer." []
synonym: "(8xi)-cinchonan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-GIIGEWEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:59138
name: (8S)-cinchonan
def: "The (8S)-epimer of cinchonan." []
synonym: "4-((1S,2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-ylmethyl)quinoline" RELATED [ChEBI:]
synonym: "(8S)-cinchonan" EXACT [ChEBI:]
synonym: "(8alpha)-cinchonan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-ZOBUZTSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59137

[Term]
id: CHEBI:115155
name: (8xi)-cinchonan-9-ol
def: "Cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy." []
synonym: "quinolin-4-yl(3-vinylquinuclidin-7-yl)methanol" RELATED [EMBL:]
synonym: "(8xi)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinolin-4-yl-((1S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:]
synonym: "C19H22N2O" RELATED FORMULA [ChEBI:]
synonym: "OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-IHWOHKJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26513
relationship: has_parent_hydride CHEBI:59137

[Term]
id: CHEBI:35875
name: imidazopyrimidine
synonym: "imidazopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:33833

[Term]
id: CHEBI:26401
name: purines
alt_id: CHEBI:13678
def: "Any compound containing purine as part of its structure." []
is_a: CHEBI:35875

[Term]
id: CHEBI:22527
name: aminopurine
def: "Any purine having at least one amino substituent." []
synonym: "aminopurines" RELATED [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:20702
name: 2-aminopurines
def: "Any aminopurine having the amino substituent at the 2-position." []
synonym: "2-aminopurines" EXACT [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:2453
name: acyclovir
def: "A 2-aminopurine that has formula C8H11N5O3." []
synonym: "Zovir" RELATED BRAND_NAME [DrugBank:]
synonym: "aciclovir" RELATED INN [ChEBI:]
synonym: "aciclovirum" RELATED INN [ChemIDplus:]
synonym: "2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11N5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(COCCO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:20702

[Term]
id: CHEBI:465284
name: ganciclovir
alt_id: CHEBI:5273
def: "Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections." []
synonym: "2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one" RELATED [ChEMBL:]
synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one" RELATED [ChEMBL:]
synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one" RELATED [ChEMBL:]
synonym: "2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol" RELATED [ChEMBL:]
synonym: "2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gancyclovir" RELATED [ChEMBL:]
synonym: "9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine" RELATED [ChemIDplus:]
synonym: "9-[(1,3-dihydroxy-2-propoxy)methyl]guanine" RELATED [ChEMBL:]
synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol" RELATED [ChEMBL:]
synonym: "2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone" RELATED [ChEMBL:]
synonym: "ganciclovirum" RELATED [ChemIDplus:]
synonym: "GA2" RELATED [DrugBank:]
synonym: "Ganciclovir" EXACT [KEGG COMPOUND:]
synonym: "ganciclovir" RELATED INN [KEGG DRUG:]
synonym: "C9H13N5O4" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRSCQMHQWWYFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:20702

[Term]
id: CHEBI:202940
name: carbovir
def: "Cyclopent-2-en-1-ylmethanol in which the 4-position is substituted by a 2-amino-6-hydroxy-9H-purin-9-yl group such that the two substitutents on the cyclopentene ring are in a cis relationship. The (-)-enantiomer, also known as carbovir, is a potent inhibitor of HIV replication replication in cell cultures." []
synonym: "2-amino-9-[rel-(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "cis-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:]
synonym: "(+-)-carbovir" RELATED [ChEBI:]
synonym: "carbovir" EXACT [ChemIDplus:]
synonym: "cis-2-amino-9-(4-hydroxymethylcyclopent-2-enyl)-9H-purin-6-ol" RELATED [ChEBI:]
synonym: "cis-(+-)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:]
synonym: "2-amino-9-[rel-(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:20702

[Term]
id: CHEBI:421843
name: (-)-carbovir
def: "The (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine." []
synonym: "2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R-cis)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one" RELATED [ChEBI:]
synonym: "carbovir" RELATED [ChEBI:]
synonym: "CBV" RELATED [ChEBI:]
synonym: "2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol" RELATED [IUPAC:]
synonym: "C11H13N5O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSSYCIGJYCVRRK-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:202940

[Term]
id: CHEBI:479072
name: 2-aminopurine
def: "The parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position." []
synonym: "9H-purin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-amino-purine" RELATED [ChEBI:]
synonym: "2-amino purine" RELATED [ChEBI:]
synonym: "1H-purin-2-amine" RELATED [ChemIDplus:]
synonym: "C5H5N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWBWWFOAEOYUST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20702

[Term]
id: CHEBI:20706
name: 6-aminopurines
def: "Any compound having 6-aminopurine (adenine) as part of its structure." []
synonym: "6-aminopurines" EXACT [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:29022
name: N-benzyladenine
alt_id: CHEBI:42414
alt_id: CHEBI:21881
alt_id: CHEBI:2173
def: "A 6-aminopurine that has formula C12H11N5." []
synonym: "6-[(phenylmethyl)amino]-9H-purine" RELATED [NIST Chemistry WebBook:]
synonym: "N(6)-(benzylamino)purine" RELATED [ChemIDplus:]
synonym: "N-benzyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytokinin B" RELATED [ChemIDplus:]
synonym: "benzyladenine" RELATED [ChemIDplus:]
synonym: "6-(benzylamino)purine" RELATED [NIST Chemistry WebBook:]
synonym: "6-BAP" RELATED [ChemIDplus:]
synonym: "BAP" RELATED [ChemIDplus:]
synonym: "N-BENZYL-9H-PURIN-6-AMINE" RELATED [PDBeChem:]
synonym: "6-Benzylaminopurine" RELATED [KEGG COMPOUND:]
synonym: "N-Benzyladenine" EXACT [KEGG COMPOUND:]
synonym: "N6-Benzyladenine" RELATED [KEGG COMPOUND:]
synonym: "C12H11N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C(Nc1ncnc2[nH]cnc12)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20706

[Term]
id: CHEBI:38001
name: 2,6-diaminopurine
synonym: "2,6-diaminopurines" RELATED [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:421707
name: abacavir
alt_id: CHEBI:193608
alt_id: CHEBI:2360
alt_id: CHEBI:520984
alt_id: CHEBI:525912
alt_id: CHEBI:441792
def: "(1S)-Cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection." []
synonym: "abacavir" RELATED INN [ChemIDplus:]
synonym: "{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" RELATED [ChEBI:]
synonym: "Abacavir" EXACT [KEGG COMPOUND:]
synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18N6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38001

[Term]
id: CHEBI:38934
name: purvalanol
synonym: "purvalanols" RELATED [ChEBI:]
is_a: CHEBI:38001

[Term]
id: CHEBI:47600
name: purvalanol A
alt_id: CHEBI:47599
alt_id: CHEBI:38935
def: "A purvalanol that has formula C19H25ClN6O." []
synonym: "(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine" RELATED [ChemIDplus:]
synonym: "Purv" RELATED [ChemIDplus:]
synonym: "C19H25ClN6O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMXCMJLOPOFPBT-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38934

[Term]
id: CHEBI:49840
name: purvalanol B
alt_id: CHEBI:38936
alt_id: CHEBI:49839
def: "A purvalanol that has formula C20H25ClN6O3." []
synonym: "2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid" RELATED [IUPAC:]
synonym: "PURVALANOL" RELATED [PDBeChem:]
synonym: "C20H25ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKDXRFMOHZVXSG-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38934

[Term]
id: CHEBI:38937
name: aminopurvalanol
def: "A purvalanol that has formula C19H26ClN7O." []
synonym: "(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminopurvalanol A" RELATED [ChEBI:]
synonym: "C19H26ClN7O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RAMROQQYRRQPDL-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38934

[Term]
id: CHEBI:25810
name: oxopurine
synonym: "oxopurines" RELATED [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:27226
name: uric acid
synonym: "lithic acid" RELATED [ChemIDplus:]
synonym: "2,6,8-trihydroxypurine" RELATED [ChemIDplus:]
synonym: "Harnsaeure" RELATED [ChEBI:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25810
relationship: is_conjugate_acid_of CHEBI:30848

[Term]
id: CHEBI:17775
name: 7,9-dihydro-1H-purine-2,6,8(3H)-trione
alt_id: CHEBI:9885
alt_id: CHEBI:46455
def: "An uric acid that has formula C5H4N4O3." []
synonym: "2,6,8-trioxypurine" RELATED [NIST Chemistry WebBook:]
synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,8-trioxopurine" RELATED [NIST Chemistry WebBook:]
synonym: "purine-2,6,8(1H,3H,9H)-trione" RELATED [NIST Chemistry WebBook:]
synonym: "Urate" RELATED [KEGG COMPOUND:]
synonym: "Uric acid" RELATED [KEGG COMPOUND:]
synonym: "URIC ACID" RELATED [PDBeChem:]
synonym: "C5H4N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226

[Term]
id: CHEBI:46811
name: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one
def: "An uric acid that has formula C5H4N4O3." []
synonym: "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)c2[nH]c(=O)[nH]c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226

[Term]
id: CHEBI:46814
name: 9H-purine-2,6,8-triol
def: "An uric acid that has formula C5H4N4O3." []
synonym: "9H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)c2nc(O)[nH]c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226

[Term]
id: CHEBI:46817
name: 7H-purine-2,6,8-triol
def: "An uric acid that has formula C5H4N4O3." []
synonym: "7H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)c2[nH]c(O)nc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:46820

[Term]
id: CHEBI:46823
name: 1H-purine-2,6,8-triol
def: "An uric acid that has formula C5H4N4O3." []
synonym: "1H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc2nc(O)[nH]c(O)c2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:46822

[Term]
id: CHEBI:49051
name: 5,7-dihydro-1H-purine-2,6,8(9H)-trione
def: "An uric acid that has formula C5H4N4O3." []
synonym: "5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC2C(=O)NC(=O)N=C2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLMXEVHMXUCFEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226

[Term]
id: CHEBI:18072
name: 5-hydroxyisouric acid
alt_id: CHEBI:2074
alt_id: CHEBI:12137
alt_id: CHEBI:20588
def: "5,7-Dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group." []
synonym: "5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxyisourate" RELATED [KEGG COMPOUND:]
synonym: "C5H4N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC12NC(=O)NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTQYPAVLAYVKTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:59562

[Term]
id: CHEBI:62589
name: 6-hydroxy-1H-purine-2,8(7H,9H)-dione
def: "A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6." []
synonym: "6-hydroxy-1H-purine-2,8(7H,9H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1[nH]c(=O)nc2[nH]c(=O)[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:62585

[Term]
id: CHEBI:17368
name: hypoxanthine
alt_id: CHEBI:24762
alt_id: CHEBI:14431
alt_id: CHEBI:43237
alt_id: CHEBI:5841
def: "A purine nucleobase that consists of purine bearing an oxo substiuent at position 6." []
synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:]
synonym: "Hyp" RELATED [CBN:]
synonym: "purin-6(1H)-one" RELATED [NIST Chemistry WebBook:]
synonym: "6-oxopurine" RELATED [NIST Chemistry WebBook:]
synonym: "6(1H)-purinone" RELATED [NIST Chemistry WebBook:]
synonym: "HYPOXANTHINE" EXACT [PDBeChem:]
synonym: "Hypoxanthine" EXACT [KEGG COMPOUND:]
synonym: "Purine-6-ol" RELATED [KEGG COMPOUND:]
synonym: "C5H4N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:26386

[Term]
id: CHEBI:15318
name: xanthine
synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26386
is_a: CHEBI:25810

[Term]
id: CHEBI:25348
name: methylxanthine
synonym: "methylxanthines" RELATED [ChEBI:]
is_a: CHEBI:26385

[Term]
id: CHEBI:23818
name: dimethylxanthine
synonym: "dimethylxanthines" RELATED [ChEBI:]
is_a: CHEBI:25348

[Term]
id: CHEBI:25858
name: 1,7-dimethylxanthine
alt_id: CHEBI:34067
def: "A dimethylxanthine having the two methyl groups located at the 1- and 7-positions." []
synonym: "1,7-dimethylxanthine" EXACT [UniProt:]
synonym: "1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paraxanthine" RELATED [KEGG COMPOUND:]
synonym: "3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:]
synonym: "p-Xanthine" RELATED [ChemIDplus:]
synonym: "1,7-Dimethylxanthine" EXACT [KEGG COMPOUND:]
synonym: "C7H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2[nH]c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23818

[Term]
id: CHEBI:28946
name: theobromine
alt_id: CHEBI:26939
alt_id: CHEBI:39914
alt_id: CHEBI:9521
def: "A dimethylxanthine that has formula C7H8N4O2." []
synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Theobromin" RELATED [ChEBI:]
synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:]
synonym: "theobromine" EXACT [ChEBI:]
synonym: "3,7-dimethylpurine-2,6-dione" RELATED [DrugBank:]
synonym: "3,7-dimethylxanthine" RELATED [ChEBI:]
synonym: "THEOBROMINE" EXACT [PDBeChem:]
synonym: "Theobromine" EXACT [KEGG COMPOUND:]
synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2n(C)c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23818

[Term]
id: CHEBI:28177
name: theophylline
alt_id: CHEBI:45950
alt_id: CHEBI:26940
alt_id: CHEBI:9523
def: "A dimethylxanthine that has formula C7H8N4O2." []
synonym: "Theolair" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "theophylline anhydrous" RELATED [ChemIDplus:]
synonym: "Respbid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elixophyllin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Uniphyl" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Theo-Dur" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Theophyllin" RELATED [ChemIDplus:]
synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [IUPHAR:]
synonym: "theophylline" EXACT [ChEBI:]
synonym: "THEOPHYLLINE" EXACT [PDBeChem:]
synonym: "1,3-Dimethylxanthine" RELATED [KEGG COMPOUND:]
synonym: "Theophylline" EXACT [KEGG COMPOUND:]
synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23818

[Term]
id: CHEBI:27134
name: trimethylxanthine
synonym: "trimethylxanthines" RELATED [ChEBI:]
is_a: CHEBI:25348

[Term]
id: CHEBI:27732
name: caffeine
alt_id: CHEBI:3295
alt_id: CHEBI:22982
alt_id: CHEBI:41472
def: "A trimethylxanthine that has formula C8H10N4O2." []
synonym: "Thein" RELATED [ChemIDplus:]
synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR:]
synonym: "Coffein" RELATED [ChemIDplus:]
synonym: "theine" RELATED [NIST Chemistry WebBook:]
synonym: "methyltheobromine" RELATED [IUPHAR:]
synonym: "Koffein" RELATED [ChemIDplus:]
synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST Chemistry WebBook:]
synonym: "mateina" RELATED [ChemIDplus:]
synonym: "cafeina" RELATED [ChemIDplus:]
synonym: "teina" RELATED [ChEBI:]
synonym: "1,3,7-trimethylxanthine" RELATED [NIST Chemistry WebBook:]
synonym: "7-methyltheophylline" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus:]
synonym: "cafeine" RELATED [ChEBI:]
synonym: "anhydrous caffeine" RELATED [KEGG DRUG:]
synonym: "guaranine" RELATED [IUPHAR:]
synonym: "1-methyltheobromine" RELATED [ChemIDplus:]
synonym: "Caffeine" EXACT [KEGG COMPOUND:]
synonym: "CAFFEINE" EXACT [PDBeChem:]
synonym: "C8H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27134

[Term]
id: CHEBI:53115
name: 8-(3-chlorostyryl)caffeine
def: "Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group." []
synonym: "CSC" RELATED [ChEBI:]
synonym: "8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H15ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(\\C=C\\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBWFIUAVMCNYPG-BQYQJAHWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27134

[Term]
id: CHEBI:62206
name: monomethylxanthine
is_a: CHEBI:25348

[Term]
id: CHEBI:62205
name: 3-methylxanthine
def: "A monomethylxanthine having the methyl group located at the 3-position." []
synonym: "3-methylxanthines" RELATED [ChEBI:]
is_a: CHEBI:62206

[Term]
id: CHEBI:62207
name: 3-methyl-9H-xanthine
def: "A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position." []
synonym: "3-methyl-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-3,7(9)-dihydro-purine-2,6-dione" RELATED [ChEBI:]
synonym: "3 MX" RELATED [ChemIDplus:]
synonym: "3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "3-Methylxanthine" RELATED [ChemIDplus:]
synonym: "3,9-dihydro-3-methyl-1H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "2-oxo-3-methylhypoxanthine" RELATED [ChEBI:]
synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2[nH]cnc2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62205

[Term]
id: CHEBI:62208
name: 3-methyl-7H-xanthine
def: "A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position." []
synonym: "3-methylxanthine" RELATED [UniProt:]
synonym: "3-methyl-3,7(9)-dihydro-purine-2,6-dione" RELATED [ChEBI:]
synonym: "3-methylxanthine" RELATED [ChEBI:]
synonym: "3-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1)-demethyltheophylline" RELATED [ChEBI:]
synonym: "3,7-dihydro-3-methyl-1H-purine-2,6-dione" RELATED [ChEBI:]
synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62205

[Term]
id: CHEBI:17712
name: 9H-xanthine
alt_id: CHEBI:10059
alt_id: CHEBI:27317
alt_id: CHEBI:46377
def: "A xanthine that has formula C5H4N4O2." []
synonym: "Xan" RELATED [CBN:]
synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dihydroxypurine" RELATED [NIST Chemistry WebBook:]
synonym: "9H-purine-2,6-(1H,3H)-dione" RELATED [ChemIDplus:]
synonym: "purine-2(3H),6(1H)-dione" RELATED [ChemIDplus:]
synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" RELATED [ChemIDplus:]
synonym: "Xanthine" RELATED [KEGG COMPOUND:]
synonym: "XANTHINE" RELATED [PDBeChem:]
synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15318

[Term]
id: CHEBI:43253
name: 3-isobutyl-1-methyl-9H-xanthine
def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." []
synonym: "1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:]
synonym: "3-ISOBUTYL-1-METHYLXANTHINE" RELATED [PDBeChem:]
synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48518

[Term]
id: CHEBI:48517
name: 7H-xanthine
def: "A xanthine that has formula C5H4N4O2." []
synonym: "3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c2nc[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15318

[Term]
id: CHEBI:34795
name: 3-isobutyl-1-methyl-7H-xanthine
def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." []
synonym: "3-Isobutyl-1-methyxanthine" RELATED [KEGG COMPOUND:]
synonym: "3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:]
synonym: "IBMX" RELATED [KEGG COMPOUND:]
synonym: "1-methyl-3-isobutylxanthine" RELATED [ChemIDplus:]
synonym: "1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-isobutyl-1-methylxanthine" RELATED [IUPHAR:]
synonym: "1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione" RELATED [IUPHAR:]
synonym: "C10H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48518

[Term]
id: CHEBI:48991
name: 7-methylxanthine
def: "An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group." []
synonym: "Heteroxanthine" RELATED [ChemIDplus:]
synonym: "7-Methylxanthin" RELATED [ChemIDplus:]
synonym: "3,7-dihydro-7-methyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:]
synonym: "7-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heteroxanthin" RELATED [ChemIDplus:]
synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810

[Term]
id: CHEBI:48518
name: 3-isobutyl-1-methylxanthine
def: "An oxopurine that is xanthine which is substituted at positions 1 and 3 by methyl and isobutyl groups, respectively." []
synonym: "IBMX" RELATED [IUPHAR:]
synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25810

[Term]
id: CHEBI:126237
name: enprofylline
alt_id: CHEBI:665397
def: "Xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy." []
synonym: "3-propyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-dihydro-3-propyl-1H-purine-2,6-dione" RELATED [ChemIDplus:]
synonym: "enprofilina" RELATED INN [ChemIDplus:]
synonym: "enprofylline" RELATED INN [ChemIDplus:]
synonym: "enprofyllinum" RELATED INN [ChemIDplus:]
synonym: "3-n-propylxanthine" RELATED [DrugBank:]
synonym: "3-Propyl-3,7-dihydro-purine-2,6-dione" RELATED [ChEMBL:]
synonym: "3-propylxanthine" RELATED [ChemIDplus:]
synonym: "Enprofylline" EXACT [ChEMBL:]
synonym: "C8H10N4O2" RELATED FORMULA [ChEBI:]
synonym: "CCCn1c2nc[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIQPXVQCUCHWDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810

[Term]
id: CHEBI:691622
name: 1,3,7-trimethyluric acid
def: "An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups." []
synonym: "7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione" RELATED [ChemIDplus:]
synonym: "1,3,7-trimethyluric acid" EXACT [UniProt:]
synonym: "1,3,7-trimethylurate" RELATED [ChEBI:]
synonym: "1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-oxy-caffeine" RELATED [ChEBI:]
synonym: "1,3,7-Trimethyluric acid" EXACT [ChEMBL:]
synonym: "C8H10N4O3" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2[nH]c(=O)n(C)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYXCFUMGEBZDDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810

[Term]
id: CHEBI:62462
name: isoguanine
def: "An oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group." []
synonym: "2-oxoadenine" RELATED [ChEBI:]
synonym: "6-amino-1,3-dihydro-2H-purin-2-one" RELATED [ChemIDplus:]
synonym: "6-amino-3,7-dihydro-purin-2-one" RELATED [ChEBI:]
synonym: "2-hydroxyadenine" RELATED [ChEBI:]
synonym: "6-amino-3,9-dihydro-2H-purin-2-one" RELATED [IUPAC:]
synonym: "6-amino-9H-purin-2-ol" RELATED [IUPAC:]
synonym: "6-amino-7H-purin-2-ol" RELATED [IUPAC:]
synonym: "6-amino-3,7-dihydro-2H-purin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)[nH]c2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRAVOWXCEBXPTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25810

[Term]
id: CHEBI:26385
name: purine alkaloid
synonym: "purine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:22315

[Term]
id: CHEBI:26386
name: purine nucleobase
synonym: "purine bases" RELATED [ChEBI:]
synonym: "purine nucleobase" EXACT [ChEBI:]
synonym: "purine nucleobases" RELATED [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:18282

[Term]
id: CHEBI:35666
name: thiopurine
alt_id: CHEBI:26974
alt_id: CHEBI:35665
synonym: "thiopurines" RELATED [ChEBI:]
synonym: "sulfanylpurines" RELATED [ChEBI:]
synonym: "mercaptopurines" RELATED [ChEBI:]
is_a: CHEBI:16385
is_a: CHEBI:26401

[Term]
id: CHEBI:28279
name: 6-methylthiopurine
alt_id: CHEBI:9564
alt_id: CHEBI:26973
def: "A thiopurine that has formula C6H6N4S." []
synonym: "6-Methylmercaptopurine" RELATED [ChemIDplus:]
synonym: "6-(methylsulfanyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methylthiopurine" EXACT [KEGG COMPOUND:]
synonym: "Thiopurine S-methylether" RELATED [KEGG COMPOUND:]
synonym: "6-methylthiopurine" EXACT [ChEBI:]
synonym: "C6H6N4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIJIQXGRFSPYQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35666

[Term]
id: CHEBI:50667
name: mercaptopurine
def: "A purine that has formula C5H4N4S." []
synonym: "mercaptopurine" RELATED INN [ChEBI:]
synonym: "Mercapurin" RELATED [DrugBank:]
synonym: "Purinethol" RELATED BRAND_NAME [DrugBank:]
synonym: "1,7-dihydro-6H-purine-6-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-MP" RELATED [ChemIDplus:]
synonym: "6 MP" RELATED [ChemIDplus:]
synonym: "6-Mercaptopurine" RELATED [ChemIDplus:]
synonym: "Mercaptopurina" RELATED INN [ChemIDplus:]
synonym: "Puri-Nethol" RELATED BRAND_NAME [DrugBank:]
synonym: "6-Thioxopurine" RELATED [ChemIDplus:]
synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:]
synonym: "mercaptopurinum" RELATED INN [ChemIDplus:]
synonym: "C5H4N4S" RELATED FORMULA [ChEBI:]
synonym: "S=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:59771
name: 8-chlorotheophylline
def: "1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine." []
synonym: "8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione" RELATED [ChemIDplus:]
synonym: "1,3-dimethyl-8-chloroxanthine" RELATED [ChemIDplus:]
synonym: "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYIGNEOBDRVTHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:59778

[Term]
id: CHEBI:40274
name: 6-methylpurine
alt_id: CHEBI:63089
def: "Purine bearing a methyl substituent at position 6." []
synonym: "6-methyl-7H-purine" RELATED [DrugBank:]
synonym: "6-methyl-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methyl-1H-purine" RELATED [ChemIDplus:]
synonym: "C6H6N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYMHUEFSSMBHJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:63091
name: 9-methylpurine
def: "Purine bearing a methyl substituent at position 6." []
synonym: "N(9)-methylpurine" RELATED [ChEBI:]
synonym: "9-methyl-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6N4" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2cncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRZWCYZJGUYTKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:22728
name: benzopyrrole
synonym: "benzopyrroles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38180

[Term]
id: CHEBI:24828
name: indoles
def: "Any compound containing an indole skeleton." []
is_a: CHEBI:22728

[Term]
id: CHEBI:38631
name: aminoalkylindole
alt_id: CHEBI:24792
alt_id: CHEBI:22503
synonym: "aminoalkylindoles" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:28948
name: gramine
alt_id: CHEBI:5531
alt_id: CHEBI:24428
is_a: CHEBI:38631
is_a: CHEBI:38958

[Term]
id: CHEBI:28437
name: 2-(2-aminoethyl)indole
alt_id: CHEBI:19407
alt_id: CHEBI:962
is_a: CHEBI:38631

[Term]
id: CHEBI:24702
name: hydroxyindole
synonym: "hydroxyindoles" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:23781
name: dihydroxyindole
is_a: CHEBI:24702

[Term]
id: CHEBI:17828
name: 2,3-dihydroxyindole
alt_id: CHEBI:19322
alt_id: CHEBI:886
alt_id: CHEBI:11429
def: "A dihydroxyindole that has formula C8H7NO2." []
synonym: "1H-indole-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxyindole" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1[nH]c2ccccc2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGNRLPTYNKQQDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23781

[Term]
id: CHEBI:27404
name: 5,6-dihydroxyindole
alt_id: CHEBI:39961
alt_id: CHEBI:20514
alt_id: CHEBI:2002
def: "A dihydroxyindole that has formula C8H7NO2." []
synonym: "1H-indole-5,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dopamine lutine" RELATED [ChemIDplus:]
synonym: "DHI" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dihydroxyindole" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2cc[nH]c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23781

[Term]
id: CHEBI:2003
name: 5,6-dihydroxyindole-2-carboxylic acid
def: "A dihydroxyindole that has formula C9H7NO4." []
synonym: "5,6-dihydroxy-2-indolecarboxylic acid" RELATED [ChemIDplus:]
synonym: "5,6-dihydroxy-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-Dihydroxyindole-2-carboxylate" RELATED [KEGG COMPOUND:]
synonym: "DHICA" RELATED [KEGG COMPOUND:]
synonym: "DHI2C" RELATED [ChemIDplus:]
synonym: "5,6-dihydroxy-2-indolylcarboxylic acid" RELATED [ChemIDplus:]
synonym: "5,6-DHICA" RELATED [ChemIDplus:]
synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc2cc(O)c(O)cc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23781
relationship: is_conjugate_acid_of CHEBI:16875

[Term]
id: CHEBI:28254
name: 3-hydroxy-3-methyloxindole
alt_id: CHEBI:1600
alt_id: CHEBI:20130
def: "A methylindole that has formula C9H9NO2." []
synonym: "3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one" RELATED [ChemIDplus:]
synonym: "3-hydroxy-3-methyloxindole" EXACT [ChemIDplus:]
synonym: "3-Methyldioxyindole" RELATED [KEGG COMPOUND:]
synonym: "C9H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(O)C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCHBYBKNFIOSBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38460
is_a: CHEBI:38459
is_a: CHEBI:24702

[Term]
id: CHEBI:28536
name: 3-hydroxyindolin-2-one
alt_id: CHEBI:18919
alt_id: CHEBI:521
def: "A hydroxyindole that has formula C8H7NO2." []
synonym: "3-hydroxy-2-indolinone" RELATED [ChemIDplus:]
synonym: "3-hydroxy-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyoxindole" RELATED [ChemIDplus:]
synonym: "3-Hydroxy-indolin-2-one" RELATED [KEGG COMPOUND:]
synonym: "1,3-Dihydro-3-hydroxy-2H-indol-2-one" RELATED [KEGG COMPOUND:]
synonym: "Dioxindole" RELATED [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGZFJWQQBHYNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24702
is_a: CHEBI:38459

[Term]
id: CHEBI:50157
name: (5-hydroxyindol-3-yl)acetaldehyde
alt_id: CHEBI:20583
alt_id: CHEBI:2070
def: "An indoleacetaldehyde that has formula C10H9NO2." []
synonym: "5-Hydroxyindoleacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "5-Hydroxyindole-3-acetaldehyde" RELATED [ChemIDplus:]
synonym: "5-Hial" RELATED [ChemIDplus:]
synonym: "(5-hydroxy-1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2[nH]cc(CC=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24823
is_a: CHEBI:24702

[Term]
id: CHEBI:17840
name: indoxyl
alt_id: CHEBI:14455
alt_id: CHEBI:24830
alt_id: CHEBI:5919
def: "A hydroxyindole that has formula C8H7NO." []
synonym: "1H-indol-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indol-3-ol" RELATED [ChEBI:]
synonym: "Indoxyl" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24702

[Term]
id: CHEBI:38958
name: indole alkaloid
alt_id: CHEBI:5901
alt_id: CHEBI:24795
def: "An alkaloid containing an indole skeleton." []
synonym: "indole alkaloids" RELATED [ChEBI:]
synonym: "Indole alkaloid" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24828
is_a: CHEBI:22315

[Term]
id: CHEBI:48274
name: tryptamine alkaloid
is_a: CHEBI:27162
is_a: CHEBI:38958

[Term]
id: CHEBI:2625
name: amataine
def: "An indole alkaloid that has formula C43H48N4O6." []
synonym: "methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amataine" EXACT [KEGG COMPOUND:]
synonym: "C43H48N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZBFPDQKWUWUCK-SFUBKHQQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:50656
name: exiguamine
is_a: CHEBI:38958

[Term]
id: CHEBI:50655
name: exiguamine A
def: "An alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase." []
synonym: "(4R)-9'-(2-aminoethyl)-5'-hydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H26N5O6" RELATED FORMULA [ChEBI:]
synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEKKREMMIOJMRO-RUZDIDTESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50656

[Term]
id: CHEBI:50657
name: exiguamine B
def: "An exiguamine that has formula C25H26N5O7." []
synonym: "(1'S,4R)-9'-(2-aminoethyl)-1',5'-dihydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H26N5O7" RELATED FORMULA [ChEBI:]
synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOXFPJITBOPKPN-YMXBGEKHSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50656

[Term]
id: CHEBI:55313
name: alcuronium
def: "A neuromuscular blocker of the curare alkaloid family, often used in chloride form as an anesthesia adjuvant." []
synonym: "Diallylbis(nortoxiferine)" RELATED [ChemIDplus:]
synonym: "Alcuronum" RELATED [ChemIDplus:]
synonym: "Alloferine" RELATED [ChemIDplus:]
synonym: "N,N'-Diallylnortoxiferinium" RELATED [ChemIDplus:]
synonym: "4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)" RELATED [ChemIDplus:]
synonym: "Diallyltoxiferine" RELATED [ChemIDplus:]
synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diallylnortoxiferine" RELATED [ChemIDplus:]
synonym: "C44H50N4O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUQUYTSLDVKIOF-CHJKCJHBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:17294
name: 4,21-dehydrogeissoschizine
alt_id: CHEBI:58094
alt_id: CHEBI:11918
alt_id: CHEBI:20259
alt_id: CHEBI:1738
def: "An indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position." []
synonym: "methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate" RELATED [ChEBI:]
synonym: "methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,21-dehydrogeissoschizine" EXACT [UniProt:]
synonym: "4,21-Dehydrogeissoschizine" EXACT [KEGG COMPOUND:]
synonym: "C21H23N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\\C1=C\\C)C(=C\\O)\\C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUHFIPBCFIPFJM-JXSBNBLESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:23943
name: ergot alkaloid
synonym: "ergot alkaloids" RELATED [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:23325
name: clavicipitic acid
def: "An ergot alkaloid that has formula C16H18N2O2." []
synonym: "6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:48268

[Term]
id: CHEBI:48269
name: (-)-cis-clavicipitic acid
def: "A clavicipitic acid that has formula C16H18N2O2." []
synonym: "(4S,6S)-clavicipitic acid" RELATED [ChEBI:]
synonym: "(4S,6S)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23325

[Term]
id: CHEBI:48270
name: (-)-trans-clavicipitic acid
def: "A clavicipitic acid that has formula C16H18N2O2." []
synonym: "(4S,6R)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,6R)-clavicipitic acid" RELATED [ChEBI:]
synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23325

[Term]
id: CHEBI:25904
name: peptide ergot alkaloid
is_a: CHEBI:23943

[Term]
id: CHEBI:4562
name: dihydroergotamine
alt_id: CHEBI:4826
alt_id: CHEBI:658566
def: "Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension." []
synonym: "9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:]
synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:]
synonym: "dihydroergotaminum" RELATED INN [ChemIDplus:]
synonym: "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman" RELATED [NIST Chemistry WebBook:]
synonym: "dihidroergotamina" RELATED INN [ChemIDplus:]
synonym: "Ergotamin" RELATED [ChemIDplus:]
synonym: "ergotaminum" RELATED INN [ChEBI:]
synonym: "9,10-dihydroergotamine" RELATED [ChemIDplus:]
synonym: "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergotamine" RELATED INN [ChEBI:]
synonym: "Ergotamine" RELATED [KEGG COMPOUND:]
synonym: "12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" RELATED [NIST Chemistry WebBook:]
synonym: "ergotamina" RELATED INN [ChEBI:]
synonym: "dihydroergotamine" RELATED INN [KEGG DRUG:]
synonym: "Dihydroergotamine" EXACT [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23943

[Term]
id: CHEBI:27358
name: yohimban alkaloid
is_a: CHEBI:38958

[Term]
id: CHEBI:46690
name: reserpic acid
def: "A yohimban alkaloid that has formula C22H28N2O5." []
synonym: "reserpinolic acid" RELATED [ChemIDplus:]
synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" RELATED [ChemIDplus:]
synonym: "reserpic acid" EXACT [ChemIDplus:]
synonym: "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H28N2O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVHNBFFHWQQPLL-WOXROFTLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27358

[Term]
id: CHEBI:48565
name: methyl 17-hydroxy-20xi-yohimban-16-carboxylate
def: "A yohimban alkaloid that has formula C21H26N2O3." []
synonym: "methyl 17-hydroxy-20xi-yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27358

[Term]
id: CHEBI:48562
name: rauwolscine
def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." []
synonym: "methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChemIDplus:]
synonym: "17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "alpha-yohimbine" RELATED [ChemIDplus:]
synonym: "rauwolscine" EXACT [IUPHAR:]
synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoyohimbine" RELATED [IUPHAR:]
synonym: "mesoyohimbine" RELATED [IUPHAR:]
synonym: "corynanthidine" RELATED [IUPHAR:]
synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-DIRVCLHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48565

[Term]
id: CHEBI:48567
name: allo-yohimbine
def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." []
synonym: "(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [ChemIDplus:]
synonym: "Alloyohimbin" RELATED [ChemIDplus:]
synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alloyohimbine" RELATED [ChemIDplus:]
synonym: "methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChEBI:]
synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-FJDMERLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48565

[Term]
id: CHEBI:37697
name: indolocarbazole alkaloid
synonym: "indolocarbazoles" RELATED [ChEBI:]
synonym: "indolocarbazole alkaloids" RELATED [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:15738
name: staurosporine
alt_id: CHEBI:9252
alt_id: CHEBI:45788
alt_id: CHEBI:15106
def: "An indolocarbazole alkaloid that has formula C28H26N4O3." []
synonym: "(+)-Staurosporine" RELATED [ChemIDplus:]
synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Staurosporin" RELATED [ChemIDplus:]
synonym: "Staurosporine" EXACT [KEGG COMPOUND:]
synonym: "C28H26N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKSZLNNOFSGOKW-FYTWVXJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37697
is_a: CHEBI:38165
is_a: CHEBI:51915
relationship: is_conjugate_base_of CHEBI:57491

[Term]
id: CHEBI:15692
name: 3'-demethylstaurosporine
alt_id: CHEBI:11677
alt_id: CHEBI:1337
def: "An indolocarbazole alkaloid that has formula C27H24N4O3." []
synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Demethylstaurosporine" EXACT [KEGG COMPOUND:]
synonym: "C27H24N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFYYWLWHOINTHH-FCHZLITKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:57473
is_a: CHEBI:37697

[Term]
id: CHEBI:27288
name: vinca alkaloid
def: "A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants." []
synonym: "vinca alkaloids" RELATED [ChEBI:]
synonym: "vincaleukoblastines" RELATED [ChEBI:]
synonym: "vinca alkaloid" EXACT [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:480999
name: vinorelbine
def: "A vinca alkaloid with a norvinblastine skeleton." []
synonym: "vinorelbinum" RELATED INN [DrugBank:]
synonym: "vinorelbina" RELATED INN [DrugBank:]
synonym: "Nor-5'-anhydrovinblastine" RELATED [ChemIDplus:]
synonym: "vinorelbine" RELATED INN [KEGG DRUG:]
synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H54N4O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBABOYUKABKIAF-GHYRFKGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27288

[Term]
id: CHEBI:17037
name: geissoschizine
alt_id: CHEBI:14292
alt_id: CHEBI:24201
alt_id: CHEBI:5282
def: "An indole alkaloid that has formula C21H24N2O3." []
synonym: "methyl (19E)-16-formylcoryn-19-en-17-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-" RELATED [ChemIDplus:]
synonym: "Geissoschizine" EXACT [KEGG COMPOUND:]
synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C(C=O)C(=O)OC)\\C(CN1CCc1c2[nH]c2ccccc12)=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUOFTPXWUVYOOQ-VJBMQPMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:27795
name: beta-erythroidine
alt_id: CHEBI:22839
alt_id: CHEBI:10416
is_a: CHEBI:38958

[Term]
id: CHEBI:27674
name: alpha-erythroidine
alt_id: CHEBI:10277
alt_id: CHEBI:22451
is_a: CHEBI:38958

[Term]
id: CHEBI:24797
name: indole phytoalexin
synonym: "indole phytoalexins" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:38130
name: brussalexin A
def: "A monothiocarbamic ester that has formula C13H14N2OS." []
synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(1H-indol-3-ylmethyl) allylthiocarbamate" RELATED [ChEBI:]
synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate" RELATED [IUPAC:]
synonym: "C13H14N2OS" RELATED FORMULA [ChEBI:]
synonym: "C=CCNC(=O)SCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBOJQFIBBALTIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38128
is_a: CHEBI:24797

[Term]
id: CHEBI:38119
name: brassinin
def: "A dithiocarbamic ester that has formula C11H12N2S2." []
synonym: "Brassinine" RELATED [ChemIDplus:]
synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" RELATED [IUPAC:]
synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2S2" RELATED FORMULA [ChEBI:]
synonym: "CSC(=S)NCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYKQWFZDEDFELK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38129
is_a: CHEBI:24797

[Term]
id: CHEBI:24821
name: indolyl carbohydrate
synonym: "indolyl carbohydrates" RELATED [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:63299

[Term]
id: CHEBI:17990
name: 1-O-(indol-3-ylacetyl)-beta-D-glucose
alt_id: CHEBI:5906
alt_id: CHEBI:18978
alt_id: CHEBI:14448
alt_id: CHEBI:14449
alt_id: CHEBI:5907
alt_id: CHEBI:24805
def: "An indolyl carbohydrate that has formula C16H19NO7." []
synonym: "1-O-Indol-3-ylacetyl-beta-D-glucose" RELATED [ChemIDplus:]
synonym: "beta-D-glucopyranose, 1-(1H-indole-3-acetate)" RELATED [ChemIDplus:]
synonym: "indole-3-acetic acid beta-D-glucoside" RELATED [ChEBI:]
synonym: "1-O-Indol-3-ylacetylglucose" RELATED [ChemIDplus:]
synonym: "Iaa-glucose" RELATED [ChemIDplus:]
synonym: "1-O-(1H-indol-3-ylacetyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-acetyl-beta-1-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "1-O-(indole-3-acetyl)-beta-1-D-glucose" RELATED [ChEBI:]
synonym: "Indole-3-acetyl-beta-1-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHDMMUWDSFASNB-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24821

[Term]
id: CHEBI:20685
name: 6-O-(indole-3-acetyl)-beta-D-glucose
is_a: CHEBI:24821

[Term]
id: CHEBI:16700
name: indican
alt_id: CHEBI:14438
alt_id: CHEBI:5895
def: "An indolyl carbohydrate that has formula C14H17NO6." []
synonym: "1H-indol-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indican" EXACT [KEGG COMPOUND:]
synonym: "Indican, plant" RELATED [KEGG COMPOUND:]
synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVARCVCWNFACQC-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24821
is_a: CHEBI:22798

[Term]
id: CHEBI:24829
name: indolones
is_a: CHEBI:24828

[Term]
id: CHEBI:24793
name: indoledione
synonym: "C8H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24829

[Term]
id: CHEBI:27539
name: isatin
alt_id: CHEBI:43625
alt_id: CHEBI:24879
alt_id: CHEBI:5978
def: "The 2,3-diketo derivative of indole." []
synonym: "1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "indole-2,3-dione" RELATED [NIST Chemistry WebBook:]
synonym: "ISATIN" EXACT [PDBeChem:]
synonym: "Isatin" EXACT [KEGG COMPOUND:]
synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Nc2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24829
is_a: CHEBI:24793

[Term]
id: CHEBI:16050
name: N-acetylisatin
alt_id: CHEBI:7206
alt_id: CHEBI:12469
alt_id: CHEBI:21613
def: "An indoledione consisting of isatin carrying an N-acetyl substituent." []
synonym: "1-Acetyl-indole-2,3-dione" RELATED [ChemIDplus:]
synonym: "Acetylisatin" RELATED [ChemIDplus:]
synonym: "1-Acetylisatin" RELATED [ChemIDplus:]
synonym: "1-acetyl-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylisatin" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N1C(=O)C(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPGDEHBASRKTDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24793

[Term]
id: CHEBI:59593
name: 5-aminoisatin
def: "Isatin substituted at C-5 by an amino group." []
synonym: "5-aminoindoline-2,3-dione" RELATED [ChEBI:]
synonym: "5-amino-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N2O2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,9H2,(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NJTNUMGNMGRBNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24793

[Term]
id: CHEBI:51637
name: indole-4,7-quinone
def: "An indoledione that has formula C8H5NO2." []
synonym: "1H-indole-4,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "indole-4,7-dione" RELATED [ChemIDplus:]
synonym: "C8H5NO2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC(=O)c2[nH]ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMRIWYCCTCNABA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24793

[Term]
id: CHEBI:38459
name: oxindole
def: "A compound based on an oxindole skeleton." []
is_a: CHEBI:24829

[Term]
id: CHEBI:31697
name: indolin-2-one
def: "An indolinone that has formula C8H7NO." []
synonym: "2-oxindole" RELATED [ChemIDplus:]
synonym: "oxindole" RELATED [ChEBI:]
synonym: "1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolin-2-one" EXACT [KEGG COMPOUND:]
synonym: "1,3-dihydroindol-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "2-indolinone" RELATED [NIST Chemistry WebBook:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Cc2ccccc2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYGFTBXVXVMTGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38459
is_a: CHEBI:51625

[Term]
id: CHEBI:17920
name: 3-methyleneoxindole
alt_id: CHEBI:11859
alt_id: CHEBI:1601
alt_id: CHEBI:20131
def: "An oxindole that has formula C9H7NO." []
synonym: "3-methylene-1,3-dihydro-2H-indol-2-one" RELATED [IUBMB:]
synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyleneoxindole" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGXUUWYVUGBMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38459

[Term]
id: CHEBI:17397
name: 3-methyloxindole
alt_id: CHEBI:11861
alt_id: CHEBI:1608
alt_id: CHEBI:20137
def: "A methylindole that has formula C9H9NO." []
synonym: "3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-1,3-dihydroindol-2-one" RELATED [IUBMB:]
synonym: "1,3-Dihydro-3-methyl-2H-indol-2-one" RELATED [KEGG COMPOUND:]
synonym: "3-Methyloxindole" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBZCPUCZKLTAJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38459
is_a: CHEBI:38460

[Term]
id: CHEBI:51623
name: indolone
synonym: "oxoindole" RELATED [ChEBI:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24829

[Term]
id: CHEBI:51629
name: indol-3-one
def: "An indolone that has formula C8H5NO." []
synonym: "3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=Nc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGFUBBNNYLNVLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51630
name: indol-2-one
def: "An indolone that has formula C8H5NO." []
synonym: "2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=c2ccccc2=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNLOWBMKUIXCOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51631
name: indol-4-one
def: "An indolone that has formula C8H5NO." []
synonym: "4H-indol-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC=C2N=CC=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCKIKSJECTZLJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51632
name: indol-5-one
def: "An indolone that has formula C8H5NO." []
synonym: "5H-indol-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC2=NC=CC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHCVONSEJKYYBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51633
name: indol-6-one
def: "An indolone that has formula C8H5NO." []
synonym: "6H-indol-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC2=CC=NC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBXRLVPILRXPNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51634
name: indol-7-one
def: "An indolone that has formula C8H5NO." []
synonym: "7H-indol-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC=C2C=CN=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UVDGWJRJTOCJTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51623

[Term]
id: CHEBI:51625
name: indolinone
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24829

[Term]
id: CHEBI:51628
name: indolin-3-one
def: "An indolinone that has formula C8H7NO." []
synonym: "1,2-dihydro-3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1CNc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIRDJALZRPAZOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51625

[Term]
id: CHEBI:37989
name: Cy5 dye
synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=CC([H])=C1Cc2ccccc2N1[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:24828

[Term]
id: CHEBI:38039
name: Cy5-bifunctional dye
synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGIODCZGPVDROX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37989
is_a: CHEBI:35285

[Term]
id: CHEBI:52003
name: Cy5.5 dye
synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccc3ccccc3c2C1(C)C)=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:37989

[Term]
id: CHEBI:37987
name: Cy3 dye
synonym: "[H]C(=CC([H])=C1Cc2ccccc2N1[*])C1=[N+]([*])c2ccccc2C1" RELATED SMILES [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:24828

[Term]
id: CHEBI:37990
name: Cy3-bifunctional dye zwitterion
def: "A Cy3 dye that has formula C43H50N4O14S2." []
synonym: "Cy3 dye" RELATED [ChemIDplus:]
synonym: "cyanine dye 3" RELATED [ChemIDplus:]
synonym: "Cy 3" RELATED [ChemIDplus:]
synonym: "1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H50N4O14S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHOQEZWSNFNUSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37987
relationship: is_conjugate_acid_of CHEBI:38046
is_a: CHEBI:35285

[Term]
id: CHEBI:38046
name: Cy3-bifunctional dye(1-)
synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHOQEZWSNFNUSY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37987
relationship: is_conjugate_base_of CHEBI:37990

[Term]
id: CHEBI:52002
name: Cy3.5 dye
synonym: "[H]C(=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C)C1=[N+]([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:37987

[Term]
id: CHEBI:38460
name: methylindole
synonym: "methylindoles" RELATED [ChEBI:]
synonym: "methylindole" EXACT [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:9171
name: skatole
def: "A methylindole that has formula C9H9N." []
synonym: "3-methyl-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylindole" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl-4,5-benzopyrrole" RELATED [ChemIDplus:]
synonym: "Skatol" RELATED [ChemIDplus:]
synonym: "3-Methylindole" RELATED [KEGG COMPOUND:]
synonym: "Skatole" EXACT [KEGG COMPOUND:]
synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38460

[Term]
id: CHEBI:24823
name: indoleacetaldehyde
synonym: "indoleacetaldehydes" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:18086
name: indol-3-ylacetaldehyde
alt_id: CHEBI:11477
alt_id: CHEBI:14445
alt_id: CHEBI:5902
alt_id: CHEBI:24798
def: "An indoleacetaldehyde that has formula C10H9NO." []
synonym: "1H-Indole-3-acetaldehyde" RELATED [ChemIDplus:]
synonym: "1H-indol-3-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-acetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2-(Indol-3-yl)acetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "Indoleacetaldehyde" RELATED [KEGG COMPOUND:]
synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24823

[Term]
id: CHEBI:43295
name: indoline
alt_id: CHEBI:471711
alt_id: CHEBI:33071
alt_id: CHEBI:43292
def: "An indole that has formula C8H9N." []
synonym: "dihydroindole" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOLINE" EXACT [PDBeChem:]
synonym: "C8H9N" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPAGFVYQRIESJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:27162
name: tryptamines
def: "Tryptamine and its substitution derivatives." []
is_a: CHEBI:24828

[Term]
id: CHEBI:48286
name: N,N-diisopropyltryptamine
def: "A tryptamine that has formula C16H24N2." []
synonym: "DIPT" RELATED [ChEBI:]
synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine" RELATED [IUPAC:]
synonym: "N,N-diisopropyltryptamine" EXACT [ChemIDplus:]
synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine" RELATED [IUPAC:]
synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "C16H24N2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N(CCc1c[nH]c2ccccc12)C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRVAAGAZUWXRIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:46144
name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol
synonym: "N[C@@H](O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WNWJSYYPDDQIQV-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48292
name: 5-carboxamidotryptamine
def: "A tryptamine that has formula C11H13N3O." []
synonym: "5-Carboxamide tryptamine" RELATED [ChemIDplus:]
synonym: "5-Carboxyamidotryptamine" RELATED [ChemIDplus:]
synonym: "3-(2-aminoethyl)-1H-indole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-CT" RELATED [IUPHAR:]
synonym: "C11H13N3O" RELATED FORMULA [ChEBI:]
synonym: "NCCc1c[nH]c2ccc(cc12)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKZLNEWVIAGNAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48295
name: alpha-methylserotonin
def: "A tryptamine that has formula C11H14N2O." []
synonym: "alpha-methyl-5-HT" RELATED [IUPHAR:]
synonym: "3-(2-aminopropyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-methyl-5-hydroxytryptamine" RELATED [ChEBI:]
synonym: "C11H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48297
name: (S)-alpha-methylserotonin
def: "An alpha-methylserotonin that has formula C11H14N2O." []
synonym: "3-[(2S)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14N2O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48295

[Term]
id: CHEBI:48298
name: (R)-alpha-methylserotonin
def: "An alpha-methylserotonin that has formula C11H14N2O." []
synonym: "3-[(2R)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14N2O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48295

[Term]
id: CHEBI:59020
name: alpha-methyltryptamine
alt_id: CHEBI:144615
def: "A tryptamine derivative having a methyl substituent at the alpha-position." []
synonym: "alpha-Methyl-beta-indoleethylamine" RELATED [ChemIDplus:]
synonym: "DL-3-(2-Aminopropyl)indole" RELATED [ChemIDplus:]
synonym: "alpha-Methyl-3-indoleethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "3-(2-Aminopropyl)indole" RELATED [ChemIDplus:]
synonym: "Indopan" RELATED [ChemIDplus:]
synonym: "alpha-Methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:]
synonym: "1-(1H-indol-3-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1H-Indol-3-yl)-2-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "C11H14N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSQQQURBVYWZKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:59024
name: N,alpha-dimethyltryptamine
def: "A tryptamine derivative having methyl substituents at the N-and alpha-positions of the aminoethyl side-chain." []
synonym: "1-(1H-indol-3-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16N2" RELATED FORMULA [ChEBI:]
synonym: "CNC(C)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16N2/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUWIYJREHSBOEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48558
name: roxindole
def: "A ring assembly that has formula C23H26N2O." []
synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "roxindole" RELATED INN [ChEBI:]
synonym: "3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol" RELATED [IUPHAR:]
synonym: "3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol" RELATED [ChemIDplus:]
synonym: "C23H26N2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGEYJZMMUGWEOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:36820

[Term]
id: CHEBI:48559
name: phenylindole
synonym: "phenylindoles" RELATED [ChEBI:]
synonym: "phenylindole" EXACT [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:48594
name: biindole
synonym: "biindoles" RELATED [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:24828

[Term]
id: CHEBI:48845
name: eseroline
def: "An indole that has formula C13H18N2O." []
synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N2O" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(O)ccc1N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKGWQUVGHPDEBZ-OLZOCXBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:50182
name: 3,3'-diindolylmethane
def: "An indole that has formula C17H14N2." []
synonym: "3,3'-methylenebis(1H-indole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-methylenebis-1H-indole" RELATED [ChemIDplus:]
synonym: "bis-1H-indol-3-ylmethane" RELATED [ChEBI:]
synonym: "DIM" RELATED [ChEBI:]
synonym: "C17H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFTRKSBEFQDZKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:50395
name: indolamine
synonym: "indolamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:33068
name: 1H-indol-7-amine
def: "An indolamine that has formula C8H8N2." []
synonym: "1H-indol-7-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2cc[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTFWZOSMUGZKNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50395

[Term]
id: CHEBI:33066
name: 1H-indol-2-amine
def: "An indolamine that has formula C8H8N2." []
synonym: "1H-indol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHWDSEPNZDYMNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50395

[Term]
id: CHEBI:33067
name: 1H-indol-5-amine
def: "An indolamine that has formula C8H8N2." []
synonym: "1H-indol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminoindole" RELATED [NIST Chemistry WebBook:]
synonym: "indol-5-ylamine" RELATED [ChemIDplus:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCBIFHNDZBSCEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50395

[Term]
id: CHEBI:28626
name: 1H-indol-3-amine
alt_id: CHEBI:5913
alt_id: CHEBI:24824
def: "An indolamine that has formula C8H8N2." []
synonym: "1H-indol-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indoleamine" RELATED [KEGG COMPOUND:]
synonym: "C8H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXQAZWIBPGKHOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50395

[Term]
id: CHEBI:51231
name: DAPI
def: "An indole that has formula C16H15N5." []
synonym: "4',6-diamidinophenyl-indole" RELATED [ChemIDplus:]
synonym: "2-(4-(aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide" RELATED [ChemIDplus:]
synonym: "2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',6-diamidino-2-phenylindole" RELATED [ChemIDplus:]
synonym: "C16H15N5" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWBHETKCLVMNFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:52084
name: Indo-1 dye
def: "An indole that has formula C32H31N3O12." []
synonym: "Indo 1" RELATED [ChemIDplus:]
synonym: "2-(4-[bis(carboxymethyl)amino]-3-{[2-({2-[bis(carboxymethyl)amino]-5-methylphenyl}oxy)ethyl]oxy}phenyl)-1H-indole-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H31N3O12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMHAQOBUZCQMHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:52507
name: haloindole
def: "A compound based on an indole skeleton, containing one or more halogen atoms" []
synonym: "haloindoles" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:52508
name: chloroindole
def: "A compound based on an indole skeleton, containing one or more chlorine atoms" []
synonym: "chloroindoles" RELATED [ChEBI:]
is_a: CHEBI:52507

[Term]
id: CHEBI:52509
name: N-chloroindole
is_a: CHEBI:52508

[Term]
id: CHEBI:52510
name: 1-chloroindole
def: "A N-chloroindole that has formula C8H6ClN." []
synonym: "1-chloro-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-chloroindole" RELATED [ChEBI:]
synonym: "N-chloro-1H-indole" RELATED [ChEBI:]
synonym: "C8H6ClN" RELATED FORMULA [ChEBI:]
synonym: "Cln1ccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZOPRMWFYVGPAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52509

[Term]
id: CHEBI:52514
name: bromoindole
is_a: CHEBI:52507

[Term]
id: CHEBI:52516
name: N-bromoindole
def: "A compound based on an indole skeleton with a bromine atom bonded to the nitrogen atom of the indole." []
synonym: "N-bromoindoles" RELATED [ChEBI:]
is_a: CHEBI:52514

[Term]
id: CHEBI:52517
name: 1-bromoindole
def: "A N-bromoindole that has formula C8H6BrN." []
synonym: "1-bromo-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-bromo-1H-indole" RELATED [ChEBI:]
synonym: "N-bromoindole" RELATED [ChEBI:]
synonym: "C8H6BrN" RELATED FORMULA [ChEBI:]
synonym: "Brn1ccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXQJQZOSVMJABL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52516

[Term]
id: CHEBI:60834
name: beta-carbolines
def: "Any compound containing a beta-carboline skeleton." []
synonym: "9H-pyrido[3,4-b]indoles" RELATED [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:24897
name: isoindoles
is_a: CHEBI:22728

[Term]
id: CHEBI:23528
name: cytochalasin
synonym: "cytochalasins" RELATED [ChEBI:]
is_a: CHEBI:24897

[Term]
id: CHEBI:23527
name: cytochalasin B
is_a: CHEBI:23528

[Term]
id: CHEBI:529996
name: cytochalasin D
def: "A mycotoxin, which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis." []
synonym: "Cytohalasin D" RELATED [ChemIDplus:]
synonym: "(3S,3aR,4S,6S,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zygosporin A" RELATED [ChemIDplus:]
synonym: "7,18-Dihydroxy-10-phenyl-5,16,18-trimethyl-(11)cytochalas-21-acetoxy-6(12),13,19-trien-17-one" RELATED [ChemIDplus:]
synonym: "Lygosporin A" RELATED [ChemIDplus:]
synonym: "C30H37NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\C1[C@H](O)C(=C)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDZRWUKZFQQKKV-FJUULPFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23528
is_a: CHEBI:26979

[Term]
id: CHEBI:37847
name: imidazopyrazine
synonym: "imidazopyrazines" RELATED [ChEBI:]
synonym: "imidazopyrazine" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:37846
name: imidazo[1,2-a]pyrazine
def: "An imidazopyrazine that has formula 6H5N3." []
synonym: "6H5N3" RELATED FORMULA [ChEBI:]
synonym: "c1cn2ccnc2cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBVAHHOKMIRXLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37847
is_a: CHEBI:38180
is_a: CHEBI:50893

[Term]
id: CHEBI:37947
name: benzothiazoles
is_a: CHEBI:27171
is_a: CHEBI:38106
is_a: CHEBI:38101

[Term]
id: CHEBI:45823
name: 2-(beta-D-glucosyl)benzothiazole
def: "A C-glycosyl compound that has formula C13H15NO5S." []
synonym: "(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXYWGTFRKRQDQI-DVYMNCLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:37947

[Term]
id: CHEBI:45993
name: benzothiazole
def: "Fusion product between benzene and thiazole." []
synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "BT" RELATED [ChEBI:]
synonym: "BENZOTHIAZOLE" EXACT [PDBeChem:]
synonym: "1-Thia-3-azaindene" RELATED [ChemIDplus:]
synonym: "Benzothiazol" RELATED [NIST Chemistry WebBook:]
synonym: "Benzosulfonazole" RELATED [ChemIDplus:]
synonym: "C7H5NS" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2scnc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947

[Term]
id: CHEBI:115196
name: 2-hydroxybenzothiazole
def: "Benzothiazole substituted with a hydroxy group at the 2-position." []
synonym: "HBT" RELATED [ChEBI:]
synonym: "2-Benzothiazolone" RELATED [ChemIDplus:]
synonym: "2(3H)-Benzothiazolone" RELATED [ChemIDplus:]
synonym: "2-Benzothiazolol" RELATED [ChemIDplus:]
synonym: "3H-Benzothiazol-2-one" RELATED [ChEMBL:]
synonym: "1,3-benzothiazol-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NOS" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEDUAINPPJYDJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:45993

[Term]
id: CHEBI:1217
name: 2-methylthio-1,3-benzothiazole
def: "The methyl thioether of 1,3-benzothiazole-2-thiol" []
synonym: "2-(Methylmercapto)benzothiazole" RELATED [ChemIDplus:]
synonym: "MTBT" RELATED [ChEBI:]
synonym: "2-(methylthio)benzothiazole" RELATED [ChemIDplus:]
synonym: "2-Methylthiobenzothiazole" RELATED [KEGG COMPOUND:]
synonym: "2-(methylsulfanyl)-1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1nc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTBVIMLZIRIFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37947
is_a: CHEBI:16385

[Term]
id: CHEBI:41636
name: 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one
is_a: CHEBI:37947
is_a: CHEBI:46908

[Term]
id: CHEBI:41911
name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
is_a: CHEBI:37947

[Term]
id: CHEBI:46406
name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
is_a: CHEBI:37947

[Term]
id: CHEBI:53239
name: dibenzothiazol-2-yl disulfide
def: "A compound in which two benzothiazole derivatives, each with a sulfhydryl substituent in position 2, are joined at that position by a disulfide link." []
synonym: "2,2'-Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:]
synonym: "Dibenzoylthiazyl disulfide" RELATED [ChemIDplus:]
synonym: "2,2'-Dibenzothiazyl disulfide" RELATED [ChemIDplus:]
synonym: "Bis(2-benzothiazolyl) disulfide" RELATED [ChemIDplus:]
synonym: "Thiofide" RELATED [ChemIDplus:]
synonym: "di(1,3-benzothiazol-2-yl) disulfide" RELATED [ChEBI:]
synonym: "2,2'-Benzothiazyl disulfide" RELATED [ChemIDplus:]
synonym: "Dibenzothiazolyl disulphide" RELATED [ChemIDplus:]
synonym: "2,2'-dithiobis(1,3-benzothiazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:]
synonym: "Benzothiazole disulfide" RELATED [ChemIDplus:]
synonym: "2-Mercaptobenzothiazole disulfide" RELATED [ChemIDplus:]
synonym: "Dibenzothiazolyl disulfide" RELATED [ChemIDplus:]
synonym: "BTS-SBT" RELATED [ChEBI:]
synonym: "Bis(2-benzothiazyl) disulfide" RELATED [ChemIDplus:]
synonym: "Dibenzothiazyl disulfide" RELATED [ChemIDplus:]
synonym: "MBTS" RELATED [ChEBI:]
synonym: "C14H8N2S4" RELATED FORMULA [ChEBI:]
synonym: "S(Sc1nc2ccccc2s1)c1nc2ccccc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFZSMODLJJCVPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
is_a: CHEBI:37947

[Term]
id: CHEBI:55505
name: 1,2-benzisothiazole
def: "A benzothiazole consisting of a benzene ring fused to an isothiazole." []
synonym: "1,2-benzisothiazoles" RELATED [ChEBI:]
is_a: CHEBI:37947

[Term]
id: CHEBI:32111
name: saccharin
def: "A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position." []
synonym: "Benzosulfimide" RELATED [ChemIDplus:]
synonym: "o-Sulfobenzoic acid imide" RELATED [ChemIDplus:]
synonym: "1,2-benzisothiazol-3(2H)-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzoic sulfimide" RELATED [ChemIDplus:]
synonym: "Saccharimide" RELATED [ChemIDplus:]
synonym: "1,2-Benzisothiazolin-3-one 1,1-dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-3-oxobenzisosulfonazole" RELATED [ChemIDplus:]
synonym: "Benzoic acid sulfimide" RELATED [ChemIDplus:]
synonym: "Benzosulphimide" RELATED [ChemIDplus:]
synonym: "1,2-Dihydro-2-ketobenzisosulfonazole" RELATED [ChemIDplus:]
synonym: "3-Hydroxybenzisothiazole-S,S-dioxide" RELATED [ChemIDplus:]
synonym: "Benzo-2-sulphimide" RELATED [ChemIDplus:]
synonym: "Benzoylsulfonic Imide" RELATED [ChemIDplus:]
synonym: "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-3-oxobenzisosulphonazole" RELATED [ChemIDplus:]
synonym: "Anhydro-o-sulfaminebenzoic acid" RELATED [ChemIDplus:]
synonym: "Saccharine" RELATED [ChemIDplus:]
synonym: "o-Benzosulfimide" RELATED [ChemIDplus:]
synonym: "o-Sulfobenzimide" RELATED [ChemIDplus:]
synonym: "Saccharin" EXACT [KEGG DRUG:]
synonym: "1,2-Dihydro-2-ketobenzisosulphonazole" RELATED [ChemIDplus:]
synonym: "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "Benzoic sulphimide" RELATED [ChemIDplus:]
synonym: "o-Benzoic sulfimide" RELATED [ChemIDplus:]
synonym: "C7H5NO3S" RELATED FORMULA [KEGG DRUG:]
synonym: "O=C1NS(=O)(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55505

[Term]
id: CHEBI:38063
name: quinolizines
is_a: CHEBI:27171

[Term]
id: CHEBI:26516
name: quinolizidines
is_a: CHEBI:38063

[Term]
id: CHEBI:26515
name: quinolizidine alkaloid
synonym: "quinolizidine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:26516
is_a: CHEBI:22315

[Term]
id: CHEBI:28012
name: lupinine
alt_id: CHEBI:25084
alt_id: CHEBI:6573
def: "A quinolizidine alkaloid that has formula C10H19NO." []
synonym: "1S-cis-octahydro-2H-quinolizine-1-methanol" RELATED [ChEBI:]
synonym: "Lupinine" EXACT [KEGG COMPOUND:]
synonym: "(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDVAWXXJVMJBAR-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26515

[Term]
id: CHEBI:46751
name: quinolizidine
def: "An organic heterobicyclic compound that is the octahydro derivative of 2H-quinolizine. The parent of the class of quinolizidines." []
synonym: "octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "octahydroquinolizine" RELATED [ChEBI:]
synonym: "norlupinane" RELATED [ChemIDplus:]
synonym: "1-azabicyclo[4.4.0]decane" RELATED [ChEBI:]
synonym: "C9H17N" RELATED FORMULA [ChEBI:]
synonym: "C1CCN2CCCCC2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJPZHJUSICYOIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26516

[Term]
id: CHEBI:46752
name: 4-methylquinolizidine
def: "A quinolizidine that has formula C10H19N." []
synonym: "4-methyloctahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H19N" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCC2CCCCN12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVAZQVKYKZTHQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26516

[Term]
id: CHEBI:39031
name: perfluoro-4-methylquinolizidine
def: "An organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines." []
synonym: "F-4-methyloctahydroquinolizine" RELATED [ChEBI:]
synonym: "FMOQ" RELATED [ChEBI:]
synonym: "1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9a-hexadecafluoro-6-(trifluoromethyl)octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoro-4-methyloctahydroquinolizine" RELATED [ChEBI:]
synonym: "C10F19N" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIOCPFVEDHPJES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38086
name: benzoxathiole
synonym: "benzoxathioles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38106

[Term]
id: CHEBI:38087
name: 2,1-benzoxathiole
synonym: "2,1-benzoxathioles" RELATED [ChEBI:]
is_a: CHEBI:38086

[Term]
id: CHEBI:568021
name: tioxolone
def: "A 1,3-benzoxathiole having a hydroxy substituent at the 6-position." []
synonym: "6-hydroxy-1,3-benzoxathiol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydro-2-oxo-1,3-benzoxathiole" RELATED [ChemIDplus:]
synonym: "6-Hydroxy-1,3-benzoxathiol-2-one" RELATED [ChemIDplus:]
synonym: "Tioxolon" RELATED [ChEBI:]
synonym: "Thioxolone" RELATED [ChemIDplus:]
synonym: "Thioxalone" RELATED [NIST Chemistry WebBook:]
synonym: "tioxolone" RELATED INN [KEGG DRUG:]
synonym: "tioxolona" RELATED INN [ChemIDplus:]
synonym: "Tioxolonum" RELATED INN [ChemIDplus:]
synonym: "C7H4O3S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2sc(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLYPOVJCSQHITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38086

[Term]
id: CHEBI:37942
name: thienopyridine
synonym: "thienopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:37941
name: clopidogrel
def: "A thienopyridine that has formula C16H16ClNO2S." []
synonym: "(+)-Clopidogrel" RELATED [ChEBI:]
synonym: "clopidogrelum" RELATED INN [ChemIDplus:]
synonym: "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "clopidogrel" RELATED INN [ChEBI:]
synonym: "C16H16ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37942
is_a: CHEBI:36683

[Term]
id: CHEBI:9588
name: ticlopidine
def: "A thienopyridine that has formula C14H14ClNS." []
synonym: "ticlopidina" RELATED INN [ChemIDplus:]
synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ticlopidine" RELATED INN [ChemIDplus:]
synonym: "ticlopidinum" RELATED INN [ChemIDplus:]
synonym: "C14H14ClNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37942
is_a: CHEBI:36683

[Term]
id: CHEBI:22720
name: benzodiazepine
def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to a diazepine ring." []
synonym: "benzodiazepines" RELATED [ChEBI:]
synonym: "benzodiazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:22719
name: benzodiazepine alkaloid
is_a: CHEBI:22720
is_a: CHEBI:22315

[Term]
id: CHEBI:35500
name: 1,4-benzodiazepinone
synonym: "1,4-benzodiazepinones" RELATED [ChEBI:]
is_a: CHEBI:22720

[Term]
id: CHEBI:49575
name: diazepam
alt_id: CHEBI:49574
alt_id: CHEBI:4494
def: "A 1,4-benzodiazepinone that has formula C16H13ClN2O." []
synonym: "Diazepam" EXACT [KEGG COMPOUND:]
synonym: "methyl diazepinone" RELATED [ChemIDplus:]
synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "Valium" RELATED [ChemIDplus:]
synonym: "C16H13ClN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:52993
name: lormetazepam
alt_id: CHEBI:31782
alt_id: CHEBI:52992
def: "A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position." []
synonym: "O-Chlorooxazepam" RELATED [DrugBank:]
synonym: "O-Chloroxazepam" RELATED [ChemIDplus:]
synonym: "Methyllorazepam" RELATED [ChemIDplus:]
synonym: "N-Methyllorazepam" RELATED [ChemIDplus:]
synonym: "Loramet (TN)" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Lorazepam" RELATED [DrugBank:]
synonym: "(+-)-Lorazepam" RELATED [DrugBank:]
synonym: "lormetazepamum" RELATED INN [ChemIDplus:]
synonym: "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lormetazepam" EXACT [KEGG DRUG:]
synonym: "7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:]
synonym: "7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "C16H12Cl2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJIKWRGCXUCUIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:111762
name: nordazepam
alt_id: CHEBI:7624
def: "A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety." []
synonym: "N-Deoxydemoxepam" RELATED [ChemIDplus:]
synonym: "Chlordesmethyldiazepam" RELATED [NIST Chemistry WebBook:]
synonym: "Chlordesmethyldiazepam" RELATED [ChemIDplus:]
synonym: "Desmethyldiazepam" RELATED [ChemIDplus:]
synonym: "1-Demethyldiazepam" RELATED [ChemIDplus:]
synonym: "7-chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "nordazepamum" RELATED INN [ChemIDplus:]
synonym: "Dealkylprazepam" RELATED [NIST Chemistry WebBook:]
synonym: "7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:]
synonym: "7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:]
synonym: "N-Demethyldiazepam" RELATED [ChemIDplus:]
synonym: "Norprazepam" RELATED [ChemIDplus:]
synonym: "nordazepam" RELATED INN [ChemIDplus:]
synonym: "N1-Desmethyldiazepam" RELATED [NIST Chemistry WebBook:]
synonym: "Nordiazepam" RELATED [ChemIDplus:]
synonym: "N-Desmethyldiazepam" RELATED [ChemIDplus:]
synonym: "Desmethyldiazepam" RELATED [KEGG COMPOUND:]
synonym: "7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one" RELATED [KEGG COMPOUND:]
synonym: "C15H11ClN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:7823
name: oxazepam
def: "A 1,4-benzodiazepinone that has formula C15H11ClN2O2." []
synonym: "Serax" RELATED [ChemIDplus:]
synonym: "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxazepam" EXACT [KEGG COMPOUND:]
synonym: "(RS)-Oxazepam" RELATED [ChemIDplus:]
synonym: "Tazepam" RELATED [ChemIDplus:]
synonym: "(+-)-Oxazepam" RELATED [ChemIDplus:]
synonym: "C15H11ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADIMAYPTOBDMTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:59514
name: cinolazepam
def: "A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders." []
synonym: "3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinolazepam" RELATED INN [KEGG DRUG:]
synonym: "cinolazepamum" RELATED INN [ChemIDplus:]
synonym: "7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile" RELATED [ChEBI:]
synonym: "7-chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile" RELATED [ChemIDplus:]
synonym: "1-(2-cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChEBI:]
synonym: "C18H13ClFN3O2" RELATED FORMULA [ChEBI:]
synonym: "OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:31413
name: clobazam
alt_id: CHEBI:211390
def: "7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics." []
synonym: "clobazamum" RELATED INN [ChemIDplus:]
synonym: "1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine" RELATED [ChemIDplus:]
synonym: "7-chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "clobazam" RELATED INN [ChemIDplus:]
synonym: "CLOBAZAM" EXACT [ChEMBL:]
synonym: "7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione" RELATED [ChEMBL:]
synonym: "C16H13ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500

[Term]
id: CHEBI:3756
name: clonazepam
alt_id: CHEBI:102465
def: "1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation." []
synonym: "5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one" RELATED [ChemIDplus:]
synonym: "5-(o-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:]
synonym: "clonazepamum" RELATED INN [ChemIDplus:]
synonym: "clonazepam" RELATED INN [ChemIDplus:]
synonym: "5-(2-chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one" RELATED [ChEMBL:]
synonym: "5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one" RELATED [ChEMBL:]
synonym: "CLONAZEPAM" EXACT [ChEMBL:]
synonym: "C15H10ClN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500

[Term]
id: CHEBI:3761
name: clorazepic acid
def: "A 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively." []
synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clorazepate" RELATED [KEGG COMPOUND:]
synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C16H11ClN2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35500
relationship: is_conjugate_acid_of CHEBI:59590

[Term]
id: CHEBI:3611
name: chlordiazepoxide
synonym: "methaminodiazepoxide" RELATED [ChemIDplus:]
synonym: "chlordiazepoxide" RELATED INN [ChemIDplus:]
synonym: "chlordiazepoxidum" RELATED INN [ChemIDplus:]
synonym: "Multum" RELATED BRAND_NAME [DrugBank:]
synonym: "Libritabs" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Silibrin" RELATED BRAND_NAME [DrugBank:]
synonym: "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Helogaphen" RELATED BRAND_NAME [DrugBank:]
synonym: "CDP" RELATED [NIST Chemistry WebBook:]
synonym: "Tropium" RELATED BRAND_NAME [ChemIDplus:]
synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlordiazepoxide base" RELATED [DrugBank:]
synonym: "Risolid" RELATED BRAND_NAME [DrugBank:]
synonym: "clopoxide" RELATED [NIST Chemistry WebBook:]
synonym: "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22720
is_a: CHEBI:35580
is_a: CHEBI:36683

[Term]
id: CHEBI:35676
name: benzazepine
def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring." []
synonym: "benzazepines" RELATED [ChEBI:]
synonym: "benzazepine" EXACT [ChEBI:]
synonym: "benzoazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38523
name: benzazepine alkaloid
synonym: "benzazepine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:35676

[Term]
id: CHEBI:5002
name: fenoldopam
def: "A benzazepine that has formula C16H16ClNO3." []
synonym: "6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "fenoldopamum" RELATED INN [ChemIDplus:]
synonym: "fenoldopam" RELATED INN [ChemIDplus:]
synonym: "fenoldopam" RELATED INN [ChEBI:]
synonym: "C16H16ClNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35676

[Term]
id: CHEBI:681850
name: conivaptan
def: "The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." []
synonym: "Conivaptan" EXACT [ChEMBL:]
synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide" RELATED [ChemIDplus:]
synonym: "conivaptan" RELATED INN [ChemIDplus:]
synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H26N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKENVDNFQMCRTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35676

[Term]
id: CHEBI:26518
name: quinuclidines
is_a: CHEBI:27171

[Term]
id: CHEBI:3568
name: cevimeline
def: "A quinuclidine that has formula C10H17NOS." []
synonym: "cevimeline" RELATED INN [WHO MedNet:]
synonym: "cevimeline" RELATED INN [WHO MedNet:]
synonym: "(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sni 2011" RELATED [ChemIDplus:]
synonym: "(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine" RELATED [ChemIDplus:]
synonym: "cevimelinum" RELATED INN [WHO MedNet:]
synonym: "cevimelina" RELATED INN [WHO MedNet:]
synonym: "C10H17NOS" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1O[C@@]2(CS1)CN1CCC2CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUTYZMFRCNBCHQ-LHIURRSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26518

[Term]
id: CHEBI:38192
name: pyranopyridine
synonym: "pyranopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38101

[Term]
id: CHEBI:38197
name: furopyridine
synonym: "furopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:38295
name: azabicycloalkane
synonym: "azabicycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:18945
name: diazabicyclononane
synonym: "1,5-diazabicyclononane" RELATED [ChEBI:]
synonym: "diazabicyclononanes" RELATED [ChEBI:]
synonym: "C7H14N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38295

[Term]
id: CHEBI:35988
name: 1,5-diazabicyclo[3.3.1]nonane
def: "A diazabicyclononane that has formula C7H14N2." []
synonym: "1,5-Diazabicyclo(3.3.1)nonane" RELATED [ChemIDplus:]
synonym: "1,5-diazabicyclo[3.3.1]nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "C1CN2CCCN(C1)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYTQTNKKOHXGKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18945

[Term]
id: CHEBI:35989
name: 1,5-diazabicyclo[3.2.2]nonane
def: "A diazabicyclononane that has formula C7H14N2." []
synonym: "1,5-Diazabicyclo(3.2.2)nonane" RELATED [ChemIDplus:]
synonym: "1,5-diazabicyclo[3.2.2]nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2" RELATED FORMULA [ChEBI:]
synonym: "C1CN2CCN(C1)CC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYQFUHFIBUCCMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18945

[Term]
id: CHEBI:37332
name: tropane alkaloid
alt_id: CHEBI:27155
alt_id: CHEBI:27154
synonym: "tropane alkaloids" RELATED [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:22315

[Term]
id: CHEBI:15742
name: pseudotropine
alt_id: CHEBI:8609
alt_id: CHEBI:14963
alt_id: CHEBI:45199
alt_id: CHEBI:26363
def: "A tropane alkaloid that has formula C8H15NO." []
synonym: "tropan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudotropanol" RELATED [NIST Chemistry WebBook:]
synonym: "exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "psi-tropine" RELATED [ChemIDplus:]
synonym: "1alphaH,5alphaH-tropan-3beta-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3-pseudotropanol" RELATED [ChemIDplus:]
synonym: "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:]
synonym: "3beta-tropanol" RELATED [NIST Chemistry WebBook:]
synonym: "Pseudotropine" EXACT [KEGG COMPOUND:]
synonym: "PSEUDOTROPINE" EXACT [PDBeChem:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332
relationship: is_conjugate_base_of CHEBI:57493

[Term]
id: CHEBI:15884
name: tropine
alt_id: CHEBI:27158
alt_id: CHEBI:9758
alt_id: CHEBI:15269
def: "A derivative of tropane having a hydroxy group at the 3-position." []
synonym: "tropan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1alphaH,5alphaH-tropan-3alpha-ol" RELATED [NIST Chemistry WebBook:]
synonym: "3alpha-tropanol" RELATED [NIST Chemistry WebBook:]
synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "tropanol" RELATED [ChemIDplus:]
synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:]
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:]
synonym: "Tropine" EXACT [KEGG COMPOUND:]
synonym: "3alpha-Tropanol" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332
relationship: is_conjugate_base_of CHEBI:57554

[Term]
id: CHEBI:50189
name: deptropine
def: "An azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine." []
synonym: "deptropine" RELATED INN [ChemIDplus:]
synonym: "deptropina" RELATED INN [ChemIDplus:]
synonym: "endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1alphaH,5alphaH-tropane" RELATED [ChEBI:]
synonym: "endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [ChEBI:]
synonym: "deptropinum" RELATED INN [ChemIDplus:]
synonym: "dibenzheptropine" RELATED [ChemIDplus:]
synonym: "(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H27NO" RELATED FORMULA [ChemIDplus:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWPODSUQWXAZNC-PMOLBWCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:25698

[Term]
id: CHEBI:16656
name: tropinone
alt_id: CHEBI:46048
alt_id: CHEBI:9760
alt_id: CHEBI:15270
alt_id: CHEBI:27159
def: "A tropane alkaloid that has formula C8H13NO." []
synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-tropinone" RELATED [ChemIDplus:]
synonym: "1alphaH,5alphaH-tropan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [IUPAC:]
synonym: "tropan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "Tropinon" RELATED [ChemIDplus:]
synonym: "8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE" RELATED [PDBeChem:]
synonym: "3-Tropanone" RELATED [KEGG COMPOUND:]
synonym: "Tropinone" EXACT [KEGG COMPOUND:]
synonym: "C8H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332
relationship: is_conjugate_base_of CHEBI:57851

[Term]
id: CHEBI:31529
name: ecgonine methyl ester
def: "The O-debenzoyl analogue of cocaine." []
synonym: "methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl ecgonine" RELATED [ChemIDplus:]
synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIQNNBXHAYSQRY-UYXSQOIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332
relationship: is_conjugate_base_of CHEBI:59908

[Term]
id: CHEBI:273574
name: O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester
alt_id: CHEBI:45902
def: "The O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester." []
synonym: "methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H22NO5P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJTKWTJTOSZMKO-PMOUVXMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332

[Term]
id: CHEBI:41001
name: ecgonine benzoate
def: "A carboxylic acid metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases." []
synonym: "O-benzoylecgonine" RELATED [ChemIDplus:]
synonym: "BEG" RELATED [DrugBank:]
synonym: "(-)-benzoylecgonine" RELATED [DrugBank:]
synonym: "BCG" RELATED [DrugBank:]
synonym: "Benzoylecgonine" RELATED [ChemIDplus:]
synonym: "O-Benzoyl-(-)-ecgonine" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C16H19NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37332

[Term]
id: CHEBI:4743
name: ecgonine
is_a: CHEBI:37332

[Term]
id: CHEBI:27958
name: cocaine
alt_id: CHEBI:41642
alt_id: CHEBI:3801
alt_id: CHEBI:23346
def: "An alkaloid obtained from leaves of the South American shrub Erythroxylon coca." []
synonym: "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)" RELATED [NIST Chemistry WebBook:]
synonym: "Benzoylmethylecgonine" RELATED [ChemIDplus:]
synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:]
synonym: "Cocaina" RELATED [DrugBank:]
synonym: "Kokain" RELATED [ChemIDplus:]
synonym: "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" RELATED [ChEBI:]
synonym: "(-)-cocaine" RELATED [ChEBI:]
synonym: "Kokain" RELATED [ChEBI:]
synonym: "cocainum" RELATED [ChEBI:]
synonym: "Cocain" RELATED [DrugBank:]
synonym: "l-cocaine" RELATED [ChemIDplus:]
synonym: "methyl benzoylecgonine" RELATED [ChemIDplus:]
synonym: "Neurocaine" RELATED [ChemIDplus:]
synonym: "COCAINE" EXACT [PDBeChem:]
synonym: "Cocaine" EXACT [KEGG COMPOUND:]
synonym: "l-Cocain" RELATED [KEGG COMPOUND:]
synonym: "beta-Cocain" RELATED [KEGG COMPOUND:]
synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:60056
is_a: CHEBI:37332

[Term]
id: CHEBI:60584
name: bicozamycin
alt_id: CHEBI:3091
def: "A commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli." []
synonym: "bicozamycin" RELATED INN [ChemIDplus:]
synonym: "bicozamycinum" RELATED INN [ChemIDplus:]
synonym: "bicozamicina" RELATED INN [ChemIDplus:]
synonym: "bicozamycine" RELATED INN [ChemIDplus:]
synonym: "(1S,6R)-6-hydroxy-5-methylidene-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "aizumycin" RELATED [SUBMITTER:]
synonym: "Bicyclomycin" RELATED [KEGG COMPOUND:]
synonym: "Bicozamycin" EXACT [KEGG COMPOUND:]
synonym: "C12H18N2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOUDXEYYJPOSNE-VKZDFBPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:35990

[Term]
id: CHEBI:38296
name: cyclopentapyrrole
synonym: "cyclopentapyrroles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38297
name: thiabicycloalkane
synonym: "thiabicycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38106

[Term]
id: CHEBI:38298
name: benzodioxoles
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:32687
name: piperonyl butoxide
def: "A benzodioxole that has formula C19H30O5." []
synonym: "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "6-propylpiperonyl butyl diethylene glycol ether" RELATED [NIST Chemistry WebBook:]
synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" RELATED [NIST Chemistry WebBook:]
synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" RELATED [ChemIDplus:]
synonym: "butyl carbitol 6-propylpiperonyl ether" RELATED [ChemIDplus:]
synonym: "(butylcarbityl)(6-propylpiperonyl)ether" RELATED [ChemIDplus:]
synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:]
synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30O5" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIPWRIJSWJWJAI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38298

[Term]
id: CHEBI:38733
name: benzodioxole
synonym: "benzodioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38298

[Term]
id: CHEBI:38732
name: 1,3-benzodioxole
def: "A benzodioxole that has formula C7H6O2." []
synonym: "1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-methylenedioxybenzene" RELATED [ChemIDplus:]
synonym: "3,4-methylenedioxybenzene" RELATED [ChemIDplus:]
synonym: "1,3-dioxaindan" RELATED [NIST Chemistry WebBook:]
synonym: "2H-1,3-benzodioxole" RELATED [ChemIDplus:]
synonym: "1,2-(methylenedioxy)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNJQNQLEGKTGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38733

[Term]
id: CHEBI:38734
name: 3H-1,2-benzodioxole
def: "A benzodioxole that has formula C7H6O2." []
synonym: "3H-1,2-benzodioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1OOc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPPHMBKSJVDIFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38733

[Term]
id: CHEBI:41488
name: (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
is_a: CHEBI:48346
is_a: CHEBI:38298

[Term]
id: CHEBI:22715
name: benzimidazoles
def: "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring." []
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:27822
name: 2-aminobenzimidazole
alt_id: CHEBI:19467
alt_id: CHEBI:1016
def: "A benzimidazolamine pesticide that has formula C7H7N3." []
synonym: "Benzimidazol-2-ylamine" RELATED [ChemIDplus:]
synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iminobenzimidazoline" RELATED [ChemIDplus:]
synonym: "2-Aminobenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "C7H7N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWYUFVNJZUSCSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46984
is_a: CHEBI:22715

[Term]
id: CHEBI:23809
name: dimethylbenzimidazole
synonym: "dimethylbenzimidazoles" RELATED [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:15890
name: 5,6-dimethylbenzimidazole
alt_id: CHEBI:14172
alt_id: CHEBI:4620
alt_id: CHEBI:20516
alt_id: CHEBI:42126
def: "A dimethylbenzimidazole that has formula C9H10N2." []
synonym: "Dimedazole" RELATED [ChemIDplus:]
synonym: "Dimesol" RELATED [ChemIDplus:]
synonym: "Dimezol" RELATED [ChemIDplus:]
synonym: "Dimedazol" RELATED [ChemIDplus:]
synonym: "5,6-dimethyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-Dimethylbenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "Dimethylbenzimidazole" RELATED [KEGG COMPOUND:]
synonym: "5,6-DIMETHYLBENZIMIDAZOLE" EXACT [PDBeChem:]
synonym: "C9H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc[nH]c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23809

[Term]
id: CHEBI:10329
name: alpha-ribazole
def: "A dimethylbenzimidazole that has formula C14H18N2O4." []
synonym: "5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:]
synonym: "alpha-ribazole" EXACT [UniProt:]
synonym: "alpha-Ribazole" EXACT [KEGG COMPOUND:]
synonym: "C14H18N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLRUKOJSWOKCPP-SYQHCUMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47917
is_a: CHEBI:23809

[Term]
id: CHEBI:46884
name: bibenzimidazole
synonym: "bibenzimidazoles" RELATED [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:22715

[Term]
id: CHEBI:43513
name: 2-(beta-D-glucosyl)benzimidazole
def: "A C-glycosyl compound that has formula C13H16N2O5." []
synonym: "(1S)-1,5-anhydro-1-(1H-benzimidazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEMMGXXVANKOFH-RMPHRYRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:22715

[Term]
id: CHEBI:47917
name: 1-ribosylbenzimidazole
synonym: "1-ribosylbenzimidazoles" RELATED [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:22715

[Term]
id: CHEBI:47919
name: 1-(2-deoxyribosyl)benzimidazole
synonym: "1-(2-deoxyribosyl)benzimidazoles" RELATED [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:22715

[Term]
id: CHEBI:34892
name: nocodazole
def: "A benzimidazole that has formula C14H11N3O3S." []
synonym: "nocodazol" RELATED INN [ChemIDplus:]
synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [ChemIDplus:]
synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" RELATED [ChemIDplus:]
synonym: "Nocodazole" EXACT [KEGG COMPOUND:]
synonym: "nocodazole" RELATED INN [KEGG DRUG:]
synonym: "nocodazolum" RELATED INN [ChemIDplus:]
synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid  methyl ester" RELATED [ChemIDplus:]
synonym: "C14H11N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
is_a: CHEBI:22715

[Term]
id: CHEBI:7915
name: pantoprazole
def: "A benzimidazole that has formula C16H15F2N3O4S." []
synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "pantoprazol" RELATED INN [ChemIDplus:]
synonym: "pantoprazolum" RELATED INN [ChemIDplus:]
synonym: "pantoprazole" RELATED INN [ChemIDplus:]
synonym: "C16H15F2N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715
relationship: is_conjugate_acid_of CHEBI:50358

[Term]
id: CHEBI:50275
name: esomeprazol
def: "A benzimidazole that has formula C17H19N3O3S." []
synonym: "5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "esomeprazol" RELATED INN [ChEBI:]
synonym: "esomeprazole" RELATED INN [ChemIDplus:]
synonym: "esomeprazolum" RELATED INN [ChEBI:]
synonym: "(-)-Omeprazole" RELATED [ChemIDplus:]
synonym: "(S)-Omeprazole" RELATED [ChemIDplus:]
synonym: "C17H19N3O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUBDBMMJDZJVOS-XMMPIXPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:50358
name: pantoprazole(1-)
def: "A benzimidazole that has formula C16H14F2N3O4S." []
synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14F2N3O4S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEYBXKVTQOEUTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7915
is_a: CHEBI:22715

[Term]
id: CHEBI:4779
name: emedastine
alt_id: CHEBI:119712
def: "1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis." []
synonym: "1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole" RELATED [ChEBI:]
synonym: "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole" RELATED [ChemIDplus:]
synonym: "Emedastine" EXACT [KEGG COMPOUND:]
synonym: "emedastina" RELATED INN [ChemIDplus:]
synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "emedastinum" RELATED INN [ChemIDplus:]
synonym: "emedastine" RELATED INN [ChemIDplus:]
synonym: "1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole" RELATED [ChEMBL:]
synonym: "EMEDASTINE" EXACT [ChEMBL:]
synonym: "C17H26N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:60333
name: 1-erythrosylbenzimidazole
def: "Any benzimidazole substituted at the 1 position by erythrose." []
synonym: "1-erythrosylbenzimidazoles" RELATED [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:148332
name: 2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole
alt_id: CHEBI:705445
def: "D-Erythrofuranose in which the anomeric hydroxy group has been replaced by a 2,5,6-trichlorobenzimidazol-1-yl group (beta-anomer)." []
synonym: "(2R,3R,4R)-2-(2,5,6-trichloro-1H-benzimidazol-1-yl)tetrahydrofuran-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole" EXACT [ChEBI:]
synonym: "C11H9Cl3N2O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H9Cl3N2O3/c12-4-1-6-7(2-5(4)13)16(11(14)15-6)10-9(18)8(17)3-19-10/h1-2,8-10,17-18H,3H2/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTRQBZYSNNMYPH-OPRDCNLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60333

[Term]
id: CHEBI:62880
name: veliparib
def: "A benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2.  It is a potent, orally bioavailable PARP inhibitor." []
synonym: "2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide" RELATED [ChEBI:]
synonym: "ABT 888" RELATED [ChemIDplus:]
synonym: "veliparib" RELATED INN [ChemIDplus:]
synonym: "ABT-888" RELATED [ChemIDplus:]
synonym: "C13H16N4O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:38485
name: indolizines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38511
name: indolizidine alkaloid
synonym: "indolizine alkaloids" RELATED [ChEBI:]
synonym: "indolizidine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38485

[Term]
id: CHEBI:27860
name: castanospermine
alt_id: CHEBI:23050
alt_id: CHEBI:3459
is_a: CHEBI:38511

[Term]
id: CHEBI:9173
name: slaframine
is_a: CHEBI:38511

[Term]
id: CHEBI:48703
name: tashiromine
synonym: "rel-(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38511

[Term]
id: CHEBI:48704
name: (+)-tashiromine
def: "A tashiromine that has formula C9H17NO." []
synonym: "(8S,8aR)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCN1CCC[C@@H]2CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATGBSBEMJWBMW-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48703

[Term]
id: CHEBI:48702
name: (-)-tashiromine
def: "A tashiromine that has formula C9H17NO." []
synonym: "(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATGBSBEMJWBMW-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48703

[Term]
id: CHEBI:38522
name: pyrrolizines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38521
name: pyrrolizine alkaloid
synonym: "pyrrolizine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38522

[Term]
id: CHEBI:38530
name: quinazolines
is_a: CHEBI:27171

[Term]
id: CHEBI:36470
name: quinazoline alkaloid
synonym: "quinazoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38530

[Term]
id: CHEBI:9506
name: tetrodotoxin
def: "A quinazoline alkaloid that has formula C11H17N3O8." []
synonym: "tetrodontoxin" RELATED [ChemIDplus:]
synonym: "tarichatoxin" RELATED [ChemIDplus:]
synonym: "(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "TTX" RELATED [ChemIDplus:]
synonym: "fugu poison" RELATED [ChemIDplus:]
synonym: "maculotoxin" RELATED [ChemIDplus:]
synonym: "spheroidine" RELATED [ChemIDplus:]
synonym: "Tetrodotoxin" EXACT [KEGG COMPOUND:]
synonym: "octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol" RELATED [ChEBI:]
synonym: "C11H17N3O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C12O[C@@]3(O)O[C@]([H])([C@]4([H])[C@@H](O)NC(=N)N[C@]4(C1O)[C@@H]3O)[C@@]2(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5?,6-,7+,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFMYXEVWODSLAX-FOFBLBERSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36470
is_a: CHEBI:39266
is_a: CHEBI:39267

[Term]
id: CHEBI:38593
name: fenazaquin
def: "A quinazoline that has formula C20H22N2O." []
synonym: "fenazaquin" EXACT [ChemIDplus:]
synonym: "4-[2-(4-tert-butylphenyl)ethoxy]quinazoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-tert-butylphenethylquinazolin-4-yl ether" RELATED [ChemIDplus:]
synonym: "C20H22N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMYHGDXADUDKCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530

[Term]
id: CHEBI:114785
name: erlotinib
alt_id: CHEBI:40877
def: "A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." []
synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine" RELATED [ChEMBL:]
synonym: "Erlotinib" RELATED INN [KEGG DRUG:]
synonym: "C22H23N3O4" RELATED FORMULA [ChEBI:]
synonym: "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38530

[Term]
id: CHEBI:38606
name: cyclopentapyran
synonym: "cyclopentapyrans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:38669
name: pyrazolopyrimidine
synonym: "pyrazolopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:28315
name: alloxanthine
alt_id: CHEBI:22360
alt_id: CHEBI:2603
def: "A pyrazolopyrimidine that has formula C5H4N4O2." []
synonym: "Oxoallopurinol" RELATED [ChemIDplus:]
synonym: "1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxipurinol" RELATED [KEGG COMPOUND:]
synonym: "Oxypurinol" RELATED [KEGG COMPOUND:]
synonym: "Alloxanthine" EXACT [KEGG COMPOUND:]
synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]ncc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669

[Term]
id: CHEBI:39506
name: 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine
def: "A pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively." []
synonym: "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H25N5O2" RELATED FORMULA [PDBeChem:]
synonym: "CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNZDBCPMOOEFTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669

[Term]
id: CHEBI:24088
name: formycin
synonym: "formycins" RELATED [ChEBI:]
is_a: CHEBI:38669
is_a: CHEBI:20857

[Term]
id: CHEBI:42452
name: formycin A
def: "A formycin that has formula C10H13N5O4." []
synonym: "Formycin" RELATED [ChemIDplus:]
synonym: "FORMYCIN" RELATED [PDBeChem:]
synonym: "(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBHMEHLJSZMEMI-KSYZLYKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24088

[Term]
id: CHEBI:42575
name: N(7)-methylformycin A
def: "A C-glycosyl compound that has formula C11H15N5O4." []
synonym: "(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:]
synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:]
synonym: "CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRRNRCMIBCSOIH-LFAOKBQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857

[Term]
id: CHEBI:42495
name: 6-methylformycin A
def: "A C-glycosyl compound that has formula C11H15N5O4." []
synonym: "(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZVZLZFBHQNYSK-LFAOKBQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20857

[Term]
id: CHEBI:42654
name: formycin B
def: "A formycin that has formula C10H12N4O5." []
synonym: "(1S)-1,4-anhydro-1-(7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Laurusin" RELATED [ChemIDplus:]
synonym: "Ohyamycin" RELATED [ChemIDplus:]
synonym: "FORMYCIN B" EXACT [PDBeChem:]
synonym: "C10H12N4O5" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCJZZBQNCXKAP-KSYZLYKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24088

[Term]
id: CHEBI:45448
name: 5-iodo-5,6-dihydro-6-azatubercidin
def: "A pyrazolopyrimidine that has formula C10H14IN5O4." []
synonym: "(3R)-3-iodo-1-(beta-D-ribofuranosyl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE" RELATED [PDBeChem:]
synonym: "7-iodo-7,8-dihydro-8-aza-7-deazaadenosine" RELATED [ChEBI:]
synonym: "5-iodo-5,6-dihydro-6-azatubercidin" EXACT [ChEBI:]
synonym: "C10H14IN5O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPMOTTQXPAXTMS-CKVFBBIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669
is_a: CHEBI:21731
is_a: CHEBI:37142

[Term]
id: CHEBI:47353
name: 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
is_a: CHEBI:38669
is_a: CHEBI:36683

[Term]
id: CHEBI:45103
name: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
is_a: CHEBI:38669

[Term]
id: CHEBI:47626
name: 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
is_a: CHEBI:38669
is_a: CHEBI:36683

[Term]
id: CHEBI:44995
name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol
def: "A pyrazolopyrimidine that has formula C5H4N4O." []
synonym: "3H-pyrazolo[4,3-d]pyrimidin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL" EXACT [PDBeChem:]
synonym: "7-hydroxy-3H-pyrazolo[4,3-d]pyrimidine" RELATED [ChEBI:]
synonym: "C5H4N4O" RELATED FORMULA [PDBeChem:]
synonym: "Oc1ncnc2CN=Nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGCXIHWGXUQTCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669

[Term]
id: CHEBI:47364
name: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
is_a: CHEBI:38669
is_a: CHEBI:36683

[Term]
id: CHEBI:39572
name: 4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione
is_a: CHEBI:38669

[Term]
id: CHEBI:50915
name: PP121
def: "A pyrrolopyridine that has formula C17H17N7." []
synonym: "1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N7" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVRXTLZYXZNATH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669
is_a: CHEBI:46771

[Term]
id: CHEBI:52309
name: 1-NM-PP1
def: "A pyrazolopyrimidine that has formula C20H21N5." []
synonym: "4-Amino-1-tert-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine" RELATED [ChEBI:]
synonym: "1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:]
synonym: "C20H21N5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDQXJQSQYMMKRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669

[Term]
id: CHEBI:52310
name: 1-NA-PP1
def: "A pyrazolopyrimidine that has formula C19H19N5." []
synonym: "1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:]
synonym: "4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine" RELATED [SUBMITTER:]
synonym: "C19H19N5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSHQBIXMLULFEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38669

[Term]
id: CHEBI:38670
name: pyrrolopyrimidine
synonym: "pyrrolopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:17433
name: queuine
alt_id: CHEBI:8709
alt_id: CHEBI:26487
alt_id: CHEBI:14998
def: "A pyrrolopyrimidine that has formula C12H15N5O3." []
synonym: "2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Queuine" EXACT [KEGG COMPOUND:]
synonym: "7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine" RELATED [ChEBI:]
synonym: "C12H15N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYROLENTHWJFLR-ACLDMZEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670

[Term]
id: CHEBI:48036
name: N-glycosylpyrrolopyrimidine
synonym: "N-glycosylpyrrolopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:21731

[Term]
id: CHEBI:40125
name: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
is_a: CHEBI:37142
is_a: CHEBI:48036

[Term]
id: CHEBI:44164
name: 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
is_a: CHEBI:48036

[Term]
id: CHEBI:45836
name: 7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
is_a: CHEBI:48036

[Term]
id: CHEBI:48267
name: tubercidin
def: "A N-glycosylpyrrolopyrimidine that has formula C11H14N4O4." []
synonym: "Sparsomycin A" RELATED [ChemIDplus:]
synonym: "7-Deazaadenosine" RELATED [ChemIDplus:]
synonym: "7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDZZVAMISRMYHH-KCGFPETGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48036

[Term]
id: CHEBI:40167
name: 5-iodotubercidin
def: "An organoiodine compound that has formula C11H13IN4O4." []
synonym: "7-iodo-7-deazaadenosine" RELATED [ChEBI:]
synonym: "(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" RELATED [PDBeChem:]
synonym: "5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-iodotubercidin" RELATED [ChEBI:]
synonym: "C11H13IN4O4" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHSIXKUPQCKWBY-IOSLPCCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142

[Term]
id: CHEBI:41931
name: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
is_a: CHEBI:38670

[Term]
id: CHEBI:41839
name: (2R)-3-\{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino\}propane-1,2-diol
is_a: CHEBI:38670

[Term]
id: CHEBI:45126
name: 7-aminomethyl-7-deazaguanine
def: "A pyrrolopyrimidine that has formula C7H9N5O." []
synonym: "7-DEAZA-7-AMINOMETHYL-GUANINE" RELATED [PDBeChem:]
synonym: "2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Aminomethyl-7-deazaguanine" EXACT [KEGG COMPOUND:]
synonym: "C7H9N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCc1c[nH]c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38670
relationship: is_conjugate_base_of CHEBI:58703

[Term]
id: CHEBI:40308
name: 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
is_a: CHEBI:38670

[Term]
id: CHEBI:40431
name: 2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
is_a: CHEBI:38670

[Term]
id: CHEBI:40345
name: 9-deazahypoxanthine
is_a: CHEBI:38670

[Term]
id: CHEBI:45968
name: (2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine
is_a: CHEBI:38670

[Term]
id: CHEBI:38765
name: oxazolopyridine
synonym: "oxazolopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:38767
name: benzothiophenes
alt_id: CHEBI:38766
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:38836
name: 1-benzothiophenes
is_a: CHEBI:38767

[Term]
id: CHEBI:20034
name: 3-hydroxy-2-formyl-1-benzothiophene
is_a: CHEBI:38836

[Term]
id: CHEBI:38837
name: 2-benzothiophenes
is_a: CHEBI:38767

[Term]
id: CHEBI:8772
name: raloxifene
def: "A benzothiophene that has formula C28H27NO4S." []
synonym: "Raloxifene" EXACT [KEGG COMPOUND:]
synonym: "LY 139481" RELATED [KEGG COMPOUND:]
synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "raloxifeno" RELATED INN [ChemIDplus:]
synonym: "raloxifene" RELATED INN [ChEBI:]
synonym: "raloxifene" RELATED INN [ChemIDplus:]
synonym: "raloxifenum" RELATED INN [ChemIDplus:]
synonym: "(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone" RELATED [ChemIDplus:]
synonym: "C28H27NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZUITABIAKMVPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38767

[Term]
id: CHEBI:38768
name: phthalazines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:5775
name: hydralazine
def: "The 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent." []
synonym: "1-Hydrazinophthalazine" RELATED [ChemIDplus:]
synonym: "hydralazinum" RELATED INN [ChemIDplus:]
synonym: "hidralazina" RELATED INN [ChemIDplus:]
synonym: "(1Z)-1(2H)-Phthalazinone hydrazone" RELATED [NIST Chemistry WebBook:]
synonym: "Hydrazinophthalazine" RELATED [ChemIDplus:]
synonym: "(2H)-Phthalazinone hydrazone" RELATED [ChemIDplus:]
synonym: "Hypophthalin" RELATED [ChemIDplus:]
synonym: "Hydrallazine" RELATED [NIST Chemistry WebBook:]
synonym: "hydralazine" RELATED INN [KEGG DRUG:]
synonym: "Hydralazin" RELATED [ChemIDplus:]
synonym: "Hydrazone 1(2H)-phthalazinone" RELATED [ChemIDplus:]
synonym: "6-Hydralazine" RELATED [ChemIDplus:]
synonym: "1-hydrazinophthalazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phthalazinylhydrazine" RELATED [ChemIDplus:]
synonym: "Idralazina" RELATED [ChemIDplus:]
synonym: "phthalazin-1-ylhydrazine" RELATED [DrugBank:]
synonym: "C8H8N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNc1nncc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38768
is_a: CHEBI:50893
is_a: CHEBI:52362
is_a: CHEBI:24631

[Term]
id: CHEBI:38769
name: indazoles
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:50138
name: lonidamine
def: "An indazole that has formula C15H10Cl2N2O2." []
synonym: "diclondazolic acid" RELATED [ChemIDplus:]
synonym: "DICA" RELATED [ChemIDplus:]
synonym: "lonidamine" RELATED INN [ChemIDplus:]
synonym: "1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lonidaminum" RELATED INN [ChemIDplus:]
synonym: "lonidamina" RELATED INN [ChemIDplus:]
synonym: "1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid" RELATED [ChemIDplus:]
synonym: "Doridamina" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Lonidamin" RELATED [ChEBI:]
synonym: "C15H10Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDRYRZXSPDWGEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38769

[Term]
id: CHEBI:38770
name: cinnolines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38771
name: quinoxalines
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:38891
name: hydroxyquinoxaline
synonym: "hydroxyquinoxalines" RELATED [ChEBI:]
synonym: "hydroxyquinoxaline" EXACT [ChEBI:]
is_a: CHEBI:38771

[Term]
id: CHEBI:37940
name: cyclopentapyridine
synonym: "cyclopentapyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38932
name: pyridopyrimidine
synonym: "pyridopyrimidines" RELATED [ChEBI:]
synonym: "pyridopyrimidine" EXACT [ChEBI:]
is_a: CHEBI:27171

[Term]
id: CHEBI:49791
name: PD173955
alt_id: CHEBI:38931
alt_id: CHEBI:49790
def: "An aryl sulfide that has formula C21H16Cl2N4OS." []
synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" RELATED [ChEBI:]
synonym: "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE" RELATED [PDBeChem:]
synonym: "C21H16Cl2N4OS" RELATED FORMULA [ChEBI:]
synonym: "CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAARYSWULJUGST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38932
is_a: CHEBI:35683
is_a: CHEBI:36683

[Term]
id: CHEBI:39079
name: linkable PD173955 analogue
def: "An analogue of PD173955 where the methylmercapto group is replaced by aminomethyl." []
synonym: "2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "PD173955 aminomethyl analogue" RELATED [ChEBI:]
synonym: "C21H17Cl2N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUQCXBVHWKCTQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38932
is_a: CHEBI:36683

[Term]
id: CHEBI:43729
name: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
is_a: CHEBI:38932

[Term]
id: CHEBI:41589
name: 5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl\}pyrido[2,3-d]pyrimidine-2,4-diamine
is_a: CHEBI:38932

[Term]
id: CHEBI:42232
name: N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
is_a: CHEBI:38932

[Term]
id: CHEBI:41660
name: N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
is_a: CHEBI:38932

[Term]
id: CHEBI:44155
name: 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
is_a: CHEBI:38932

[Term]
id: CHEBI:47507
name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
is_a: CHEBI:38932
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:47601
name: 6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino\}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
is_a: CHEBI:38932
is_a: CHEBI:36683

[Term]
id: CHEBI:45263
name: N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
is_a: CHEBI:38932

[Term]
id: CHEBI:39305
name: imidazodiazepine
synonym: "imidazodiazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:39304
name: coformycins
is_a: CHEBI:39305
is_a: CHEBI:21731

[Term]
id: CHEBI:27834
name: deoxycoformycin
alt_id: CHEBI:4406
alt_id: CHEBI:23617
is_a: CHEBI:39304

[Term]
id: CHEBI:27419
name: dehydrodeoxycoformycin
alt_id: CHEBI:2325
alt_id: CHEBI:20812
is_a: CHEBI:39304

[Term]
id: CHEBI:16213
name: coformycin
alt_id: CHEBI:3810
alt_id: CHEBI:23358
alt_id: CHEBI:14013
def: "An N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins." []
synonym: "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3,4,7,8-Tetrahydro-3-beta-D-ribofuranosylimidazo(4,5-d)(1,3)diazepin-8-ol" RELATED [ChemIDplus:]
synonym: "Coformycin" EXACT [KEGG COMPOUND:]
synonym: "C11H16N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOOVTUPUBVHMPG-LODYRLCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39304
relationship: is_conjugate_base_of CHEBI:57682

[Term]
id: CHEBI:16299
name: dehydrocoformycin
alt_id: CHEBI:2324
alt_id: CHEBI:20811
alt_id: CHEBI:12269
def: "A coformycin that has formula C11H14N4O5." []
synonym: "3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Oxocoformycin" RELATED [KEGG COMPOUND:]
synonym: "C11H14N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2C(=O)CNC=Nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PICFAMQFTUCMDC-PNHWDRBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39304

[Term]
id: CHEBI:39306
name: pyrimidodiazepine
synonym: "pyrimidodiazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:27714
name: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
alt_id: CHEBI:8679
alt_id: CHEBI:26449
is_a: CHEBI:39306

[Term]
id: CHEBI:39307
name: benzazocine
synonym: "benzazocines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:3171
name: bremazocine
is_a: CHEBI:39307

[Term]
id: CHEBI:6799
name: metazocine
is_a: CHEBI:39307

[Term]
id: CHEBI:7982
name: pentazocine
is_a: CHEBI:39307

[Term]
id: CHEBI:8056
name: phenazocine
is_a: CHEBI:39307

[Term]
id: CHEBI:39435
name: cycloheptafuran
synonym: "cycloheptafurans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:46671
name: benzoxathiin
synonym: "benzoxathiins" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38106

[Term]
id: CHEBI:45642
name: 2-amino-4H-1,3-benzoxathiin-4-ol
is_a: CHEBI:46671

[Term]
id: CHEBI:46699
name: pyrazolopyridine
synonym: "pyrazolopyridines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:42459
name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine
is_a: CHEBI:46699
is_a: CHEBI:48383

[Term]
id: CHEBI:42663
name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
is_a: CHEBI:46699
is_a: CHEBI:48383

[Term]
id: CHEBI:46700
name: benzoxazole
def: "Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton." []
synonym: "benzoxazoles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:51548
name: 1,3-benzoxazoles
def: "Compounds based on a fused 1,3-oxazole and benzene bicyclic ring skeleton." []
is_a: CHEBI:46700

[Term]
id: CHEBI:51603
name: 2-methylbenzoxazole
def: "A 1,3-benzoxazole that has formula C8H7NO." []
synonym: "2-methyl-1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzoxazole, 2-methyl-" RELATED [ChemIDplus:]
synonym: "2-Methylbenzoxazol" RELATED [ChemIDplus:]
synonym: "C8H7NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "Cc1nc2ccccc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQSHFKPKFISSNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548

[Term]
id: CHEBI:3655
name: chlorzoxazone
alt_id: CHEBI:47330
def: "3H-1,3-Benzoxazol-2-one in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm." []
synonym: "5-chloro-2-benzoxazolol" RELATED [NIST Chemistry WebBook:]
synonym: "5-chlorobenzoxazolidone" RELATED [ChemIDplus:]
synonym: "5-chlorobenzoxazolin-2-one" RELATED [ChEBI:]
synonym: "5-chloro-2(3H)-benzoxazolone" RELATED [ChEBI:]
synonym: "5-chloro-2-benzoxazolinone" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorzoxazone" EXACT [KEGG COMPOUND:]
synonym: "5-chloro-2-benzoxazolone" RELATED [NIST Chemistry WebBook:]
synonym: "chlorzoxazone" RELATED INN [ChemIDplus:]
synonym: "chlorzoxazona" RELATED INN [ChemIDplus:]
synonym: "5-chloro-2-hydroxybenzoxazole" RELATED [ChemIDplus:]
synonym: "chlorzoxane" RELATED [DrugBank:]
synonym: "2-hydroxy-5-chlorobenzoxazole" RELATED [ChemIDplus:]
synonym: "5-chloro-1,3-benzoxazol-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorzoxazonum" RELATED INN [ChemIDplus:]
synonym: "5-chloro-1,3-benzoxazol-2(3H)-one" RELATED [PDBeChem:]
synonym: "CHLORZOXAZONE" EXACT [PDBeChem:]
synonym: "C7H4ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc2cc(Cl)ccc2o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:36683

[Term]
id: CHEBI:51549
name: benzisoxazole
def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton." []
synonym: "benzisoxazoles" RELATED [ChEBI:]
is_a: CHEBI:46700

[Term]
id: CHEBI:51545
name: 1,2-benzoxazoles
def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the O atom positioned adjacent to one of the positions of ring fusion." []
is_a: CHEBI:51549

[Term]
id: CHEBI:51546
name: 2,1-benzoxazoles
def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the N atom positioned adjacent to one of the positions of ring fusion." []
is_a: CHEBI:51549

[Term]
id: CHEBI:46733
name: oxabicycloalkane
synonym: "oxabicycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:46746
name: triazolopyridine
synonym: "triazolopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46771
name: pyrrolopyridine
synonym: "pyrrolopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46829
name: benzoxadiazole
synonym: "benzoxadiazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:52118
name: HCK-123 dye
def: "A benzoxadiazole that has formula C16H24N6O4." []
synonym: "LysoTracker Yellow HCK-123" RELATED [ChEBI:]
synonym: "N-[2-(dimethylamino)ethyl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24N6O4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24N6O4/c1-21(2)11-10-18-14(23)6-4-3-5-9-17-12-7-8-13(22(24)25)16-15(12)19-26-20-16/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WIOHDRVBBRICQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46829

[Term]
id: CHEBI:52162
name: 7-nitrobenzoxadiazole-6-aminohexanoic acid
def: "A benzoxadiazole that has formula C12H14N4O5." []
synonym: "N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid" RELATED [ChemIDplus:]
synonym: "NBD-X" RELATED [ChEBI:]
synonym: "6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid" RELATED [ChEBI:]
synonym: "Nbd-amha" RELATED [ChemIDplus:]
synonym: "C12H14N4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJFNQJJTTPMBIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46829

[Term]
id: CHEBI:52305
name: 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole
def: "A benzoxadiazole that has formula C13H10N4O3." []
synonym: "7-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10N4O3" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZFKJMWBKTUNJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46829

[Term]
id: CHEBI:46866
name: pyrrolopyrazole
synonym: "pyrrolopyrazoles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:46869
name: indenopyrazole
synonym: "indenopyrazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46899
name: benzothiazine
synonym: "benzothiazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46906
name: imidazotriazine
synonym: "imidazotriazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46908
name: imidazopyridine
synonym: "imidazopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:10125
name: zolpidem
def: "An imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position." []
synonym: "zolpidem" RELATED INN [KEGG DRUG:]
synonym: "N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide" RELATED [ChemIDplus:]
synonym: "N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "zolpidemum" RELATED INN [DrugBank:]
synonym: "C19H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46908

[Term]
id: CHEBI:59952
name: 4-azabenzimidazole
def: "The [4,5-b]-fused isomer of imidazopyridine." []
synonym: "1H-imidazo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Azabenzimidazole" RELATED [ChemIDplus:]
synonym: "3,4-Diazaindole" RELATED [ChemIDplus:]
synonym: "azabenzimidazole" RELATED [ChEBI:]
synonym: "1-Deazapurine" RELATED [ChemIDplus:]
synonym: "Pyrido(2,3-d)imidazole" RELATED [ChemIDplus:]
synonym: "3H-imidazo[4,5-b]pyridine" RELATED [ChEBI:]
synonym: "C6H5N3" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2nc[nH]c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAMYYCRTACQSBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46908

[Term]
id: CHEBI:61014
name: PD123319
def: "An imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively" []
synonym: "PD-123319" RELATED [ChemIDplus:]
synonym: "PD 123319" RELATED [ChemIDplus:]
synonym: "(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H32N4O3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSTVFDAKLDMYCR-NDEPHWFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46908

[Term]
id: CHEBI:46910
name: furopyrimidine
synonym: "furopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:46956
name: thiazolopyridine
synonym: "thiazolopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46969
name: benzoxazine
synonym: "benzoxazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:59054
name: N-methylisatoic anhydride
def: "A 3,1-benzoxazin-1,4-dione having an N-methyl substituent." []
synonym: "N-Methyl IA" RELATED [ChemIDplus:]
synonym: "Methyl-N-carboxyanthranilic anhydride" RELATED [ChemIDplus:]
synonym: "1-methyl-3,1-benzoxazine-2,4-dione" RELATED [ChEBI:]
synonym: "1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO3" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2ccccc2c(=O)oc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJMRWDHBVCNLTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46969

[Term]
id: CHEBI:119486
name: efavirenz
alt_id: CHEBI:47396
alt_id: CHEBI:190461
alt_id: CHEBI:4760
def: "1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection." []
synonym: "(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one" RELATED [ChemIDplus:]
synonym: "(S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one" RELATED [ChEMBL:]
synonym: "6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one" RELATED [ChEMBL:]
synonym: "(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE" RELATED [PDBeChem:]
synonym: "(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one" RELATED [PDBeChem:]
synonym: "Efavirenz" EXACT [KEGG COMPOUND:]
synonym: "C14H9ClF3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46969

[Term]
id: CHEBI:60343
name: 1-methyl-7-nitroisatoic anhydride
def: "A 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position." []
synonym: "1-methyl-7-nitro-1H-benzo[d][1,3]oxazine-2,4-dione" RELATED [SUBMITTER:]
synonym: "1M7" RELATED [SUBMITTER:]
synonym: "1-methyl-7-nitro-2H-3,1-benzoxazine-2,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6N2O5" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6N2O5/c1-10-7-4-5(11(14)15)2-3-6(7)8(12)16-9(10)13/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MULNCJWAVSDEKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46969
is_a: CHEBI:35716

[Term]
id: CHEBI:46977
name: thienothiazine
synonym: "thienothiazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:47029
name: thienoimidazole
synonym: "thienoimidazoles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:47783
name: cyclopentafuran
synonym: "cyclopentafurans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:47790
name: furofuran
synonym: "furofurans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:48035
name: imidazothiadiazine
synonym: "imidazothiadiazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48275
name: oxazolopyrazine
synonym: "oxazolopyrazines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:48276
name: pyridopyrazine
synonym: "pyridopyrazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48277
name: triazolopyrazine
synonym: "triazolopyrazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:39959
name: (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
synonym: "[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNKRZILQBKJWDS-WMFXKJRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48277
is_a: CHEBI:37143
is_a: CHEBI:36820

[Term]
id: CHEBI:40237
name: sitagliptin
def: "A triazolopyrazine that has formula C16H15F6N5O." []
synonym: "MK-0431" RELATED [DrugBank:]
synonym: "(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE" RELATED [PDBeChem:]
synonym: "C16H15F6N5O" RELATED FORMULA [PDBeChem:]
synonym: "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48277
is_a: CHEBI:37143

[Term]
id: CHEBI:48337
name: pyrrolopyrazine
synonym: "pyrrolopyrazines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:42781
name: (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
is_a: CHEBI:48337

[Term]
id: CHEBI:32315
name: zopiclone
def: "A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position." []
synonym: "6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate" RELATED [NIST Chemistry WebBook:]
synonym: "zopiclona" RELATED INN [DrugBank:]
synonym: "6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-zopiclone" RELATED [DrugBank:]
synonym: "zopiclonum" RELATED INN [DrugBank:]
synonym: "zopiclone" RELATED INN [KEGG DRUG:]
synonym: "C17H17ClN6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48337
is_a: CHEBI:36683

[Term]
id: CHEBI:53760
name: eszopiclone
def: "The (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use." []
synonym: "eszopiclone" RELATED INN [KEGG DRUG:]
synonym: "(S)-Zopiclone" RELATED [ChemIDplus:]
synonym: "Esopiclone" RELATED [DrugBank:]
synonym: "(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Zopiclone" RELATED [ChemIDplus:]
synonym: "(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate" RELATED [ChemIDplus:]
synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32315

[Term]
id: CHEBI:53762
name: (5R)-zopiclone
def: "The (5R)-enantiomer of zopiclone." []
synonym: "zopiclone" RELATED INN [DrugBank:]
synonym: "(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32315

[Term]
id: CHEBI:48382
name: imidazopyridazine
synonym: "imidazopyridazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:43525
name: 1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl\}phenyl)ethanone
is_a: CHEBI:48382

[Term]
id: CHEBI:41022
name: 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
is_a: CHEBI:48382

[Term]
id: CHEBI:48383
name: pyrazolopyridazine
synonym: "pyrazolopyridazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48384
name: triazolopyridazine
synonym: "triazolopyridazines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:43258
name: (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
is_a: CHEBI:48384

[Term]
id: CHEBI:48393
name: pyridazinodiazepine
synonym: "pyridazinodiazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48395
name: furodioxole
synonym: "furodioxoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:48401
name: oxazinooxazine
synonym: "oxazinooxazines" RELATED [ChEBI:]
synonym: "oxazinooxazine" EXACT [ChEBI:]
is_a: CHEBI:27171

[Term]
id: CHEBI:48364
name: 3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene
def: "An oxazinooxazine that has formula C12H23NO2." []
synonym: "3,3,7,7,9a-pentamethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3,6,6,8a-Pentamethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:]
synonym: "3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine" RELATED [ChEBI:]
synonym: "C12H23NO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)COC2(C)OCC(C)(C)CN2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXCGBGUJRISVDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48401

[Term]
id: CHEBI:48370
name: 8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene
def: "An oxazinooxazine that has formula C15H29NO2." []
synonym: "9a-butyl-3,3,7,7-tetramethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8a-butyl-3,3,6,6-tetramethyl-1,8-dioxa-quinolizidine" RELATED [ChEBI:]
synonym: "8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:]
synonym: "C15H29NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC12OCC(C)(C)CN1CC(C)(C)CO2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAIHRQMSYNTWEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48401

[Term]
id: CHEBI:48435
name: triazolopyrimidines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:40862
name: 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
is_a: CHEBI:48435

[Term]
id: CHEBI:40850
name: 8-azaxanthine
def: "A triazolopyrimidine that has formula C4H3N5O2." []
synonym: "3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-AZAXANTHINE" EXACT [PDBeChem:]
synonym: "Xanthazol" RELATED [ChemIDplus:]
synonym: "Azaxanthine" RELATED [ChemIDplus:]
synonym: "2,6-Dioxy-8-azapurine" RELATED [ChemIDplus:]
synonym: "2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione" RELATED [DrugBank:]
synonym: "C4H3N5O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1[nH]c2nn[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVGVQTOQSNJTJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48435

[Term]
id: CHEBI:47124
name: N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
is_a: CHEBI:48435
is_a: CHEBI:36683

[Term]
id: CHEBI:27091
name: triazolopyrimidine
is_a: CHEBI:48435

[Term]
id: CHEBI:48437
name: cyclopentapyrimidine
synonym: "cyclopentapyrimidines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:48506
name: oxazolopyrimidine
synonym: "oxazolopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:44033
name: 5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one
is_a: CHEBI:48506

[Term]
id: CHEBI:48514
name: pyrimidopyrimidine
synonym: "pyrimidopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48616
name: benzoxathiine
synonym: "benzoxathiines" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:48628
name: tetrazolopyridine
synonym: "tetrazolopyridines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:42931
name: (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol
is_a: CHEBI:48628

[Term]
id: CHEBI:48653
name: thienothiophene
synonym: "thienothiophenes" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38106

[Term]
id: CHEBI:48655
name: pyrroloimidazole
synonym: "pyrroloimidazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48684
name: benzothiazepine
synonym: "benzothiazepines" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:101278
name: diltiazem
alt_id: CHEBI:4602
def: "The (S,S)-diastereoisomer of 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension." []
synonym: "DILTIAZEM" EXACT [ChEMBL:]
synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester" RELATED [ChEMBL:]
synonym: "diltiazemum" RELATED INN [ChemIDplus:]
synonym: "(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate" RELATED [ChEMBL:]
synonym: "diltiazem" RELATED INN [ChemIDplus:]
synonym: "(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one" RELATED [ChEBI:]
synonym: "(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester" RELATED [ChEBI:]
synonym: "Diltiazem" EXACT [KEGG COMPOUND:]
synonym: "C22H26N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48684

[Term]
id: CHEBI:48874
name: thiadiazolopyridazine
synonym: "thiadiazolopyridazines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:9528
name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione
is_a: CHEBI:48874
is_a: CHEBI:37141

[Term]
id: CHEBI:9529
name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
is_a: CHEBI:48874
is_a: CHEBI:37141

[Term]
id: CHEBI:48880
name: pyranothiazole
synonym: "pyranothiazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:38106

[Term]
id: CHEBI:44187
name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
is_a: CHEBI:48880

[Term]
id: CHEBI:44507
name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
is_a: CHEBI:48880

[Term]
id: CHEBI:48896
name: imidazooxazine
synonym: "imidazooxazines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:63073
name: imidazo[2,1-b][1,3]oxazines
def: "Any imidazooxazine resulting from the fusion of the bond between positions 2 and 1 of an imidazole with the bond between positions 2 and 3 of a 1,3-oxazine, and  derivatives." []
is_a: CHEBI:48896

[Term]
id: CHEBI:63071
name: 2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
def: "A member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated." []
synonym: "2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7N3O3" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cn2CCCOc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7N3O3/c10-9(11)5-4-8-2-1-3-12-6(8)7-5/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEGUPFJCBHZZBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:63073

[Term]
id: CHEBI:63074
name: 5H-imidazo[2,1-b][1,3]oxazine
synonym: "C1C=COc2nccn12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N2O/c1-3-8-4-2-7-6(8)9-5-1/h1-2,4-5H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFGLSUVQFZLTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63073

[Term]
id: CHEBI:48909
name: imidazothiazole
synonym: "imidazothiazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:47318
name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
is_a: CHEBI:48909
is_a: CHEBI:36683
is_a: CHEBI:22307

[Term]
id: CHEBI:48910
name: thienopyran
synonym: "thienopyrans" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38106

[Term]
id: CHEBI:48911
name: cyclopentathiazole
synonym: "cyclopentathiazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38106

[Term]
id: CHEBI:46181
name: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine
is_a: CHEBI:48911
is_a: CHEBI:24271

[Term]
id: CHEBI:48912
name: benzotriazole
synonym: "benzotriazoles" RELATED [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:50752
name: pyrazolotriazole
synonym: "pyrazolotriazole" EXACT [ChEBI:]
synonym: "pyrazolotriazoles" RELATED [ChEBI:]
is_a: CHEBI:27171

[Term]
id: CHEBI:167099
name: benzo[d]isothiazol-3-one
def: "An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion." []
synonym: "BIT" RELATED [ChEBI:]
synonym: "1,2-Benzisothiazoline-3-one" RELATED [ChemIDplus:]
synonym: "1,2-benzisothiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPX" RELATED [ChemIDplus:]
synonym: "1,2-Benzisothiazol-3(2H)-one" RELATED [ChemIDplus:]
synonym: "C7H5NOS" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]sc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:62886
name: thiopyranopyrimidine
def: "Any organic heterobicyclic compound containing ortho-fused thiopyran and pyrimidine rings." []
synonym: "thinopyrimidines" RELATED [ChEBI:]
synonym: "thinopyrimidine" RELATED [ChEBI:]
synonym: "thiopyranopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:27171

[Term]
id: CHEBI:62878
name: XAV939
def: "A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group." []
synonym: "2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol" RELATED [IUPAC:]
synonym: "C14H11F3N2OS" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLGQSVMIPOVQAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62886
is_a: CHEBI:37143

[Term]
id: CHEBI:33833
name: heteroarene
def: "A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2)." []
synonym: "heteroarenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "hetarenes" RELATED [IUPAC:]
is_a: CHEBI:33659
is_a: CHEBI:24532

[Term]
id: CHEBI:38179
name: monocyclic heteroarene
synonym: "monocyclic heteroarenes" RELATED [ChEBI:]
is_a: CHEBI:33833

[Term]
id: CHEBI:30366
name: imidazolide
def: "A monocyclic heteroarene that has formula C3H3N2." []
synonym: "im" RELATED [IUPAC:]
synonym: "imidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazolide anion" RELATED [NIST Chemistry WebBook:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[n-]cn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBFYUZGYRGXSFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38179
relationship: is_conjugate_base_of CHEBI:16069

[Term]
id: CHEBI:33140
name: pyrazolium
def: "A monocyclic heteroarene that has formula C3H5N2." []
synonym: "H2pz(+)" RELATED [IUPAC:]
synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[nH][nH+]c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38179
relationship: is_conjugate_acid_of CHEBI:17241

[Term]
id: CHEBI:38180
name: polycyclic heteroarene
synonym: "polycyclic heteroarenes" RELATED [ChEBI:]
is_a: CHEBI:33833

[Term]
id: CHEBI:48268
name: 1H-azepino[5,4,3-cd]indole
def: "A polycyclic heteroarene that has formula C11H8N2." []
synonym: "1H-azepino[5,4,3-cd]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cnccc3c[nH]c(c1)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXGYZOISMWKYNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38180

[Term]
id: CHEBI:52362
name: ortho-fused heteroarene
def: "An ortho-fused compound in which at least one of the rings contains at least one heteroatom." []
synonym: "ortho-fused heteroarenes" RELATED [ChEBI:]
is_a: CHEBI:33637
is_a: CHEBI:38180

[Term]
id: CHEBI:39252
name: pyridophenoxazine
synonym: "pyridophenoxazines" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:38180

[Term]
id: CHEBI:27323
name: xanthommatins
is_a: CHEBI:25690
is_a: CHEBI:39252

[Term]
id: CHEBI:16274
name: 5,12-dihydroxanthommatin
alt_id: CHEBI:1991
alt_id: CHEBI:12073
alt_id: CHEBI:20505
def: "A xanthommatin that has formula C20H15N3O8." []
synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-6,12-dihydro-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,12-Dihydroxanthommatin" EXACT [KEGG COMPOUND:]
synonym: "C20H15N3O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5,8,23H,4,6,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDHIWWOBUBEBOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57710
is_a: CHEBI:27323

[Term]
id: CHEBI:16550
name: xanthommatin
alt_id: CHEBI:27322
alt_id: CHEBI:10064
alt_id: CHEBI:15321
def: "An ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins." []
synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthommatin" EXACT [KEGG COMPOUND:]
synonym: "C20H13N3O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLAHWTNCEYYDRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57808
is_a: CHEBI:27323

[Term]
id: CHEBI:28145
name: dibenzofuran
alt_id: CHEBI:4499
alt_id: CHEBI:23680
def: "A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions." []
synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC:]
synonym: "DBF" RELATED [UM-BBD:]
synonym: "Dibenzofuran" EXACT [KEGG COMPOUND:]
synonym: "Diphenylene oxide" RELATED [KEGG COMPOUND:]
synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)oc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXCDCPKCNAJMEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38922
is_a: CHEBI:38180

[Term]
id: CHEBI:26759
name: sterigmatocystins
is_a: CHEBI:38180
is_a: CHEBI:38164
is_a: CHEBI:38104

[Term]
id: CHEBI:18236
name: 6-demethylsterigmatocystin
alt_id: CHEBI:2178
alt_id: CHEBI:20711
alt_id: CHEBI:12239
def: "A sterigmatocystin that has formula C17H10O6." []
synonym: "(3aR,12cS)-6,8-dihydroxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "demethylsterigmatocystin" RELATED [ChemIDplus:]
synonym: "6-Demethylsterigmatocystin" EXACT [KEGG COMPOUND:]
synonym: "6-demethylsterigmatocystin" EXACT [ChEBI:]
synonym: "C17H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQQOEIJLJPCYJR-BWKAKNAASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26759

[Term]
id: CHEBI:18171
name: 7-O-methylsterigmatocystin
alt_id: CHEBI:20782
alt_id: CHEBI:12254
alt_id: CHEBI:2281
def: "A sterigmatocystin that has formula C19H14O6." []
synonym: "(3aR,12cS)-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Methylsterigmatocystin" RELATED [ChemIDplus:]
synonym: "O-Methyl sterigmatocystin" RELATED [ChemIDplus:]
synonym: "O-Methylsterigmatocystin" RELATED [KEGG COMPOUND:]
synonym: "7-O-Methylsterigmatocystin" EXACT [KEGG COMPOUND:]
synonym: "C19H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKUJKKGMOZDDJV-ZRNGKTOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26759

[Term]
id: CHEBI:18227
name: sterigmatocystin
alt_id: CHEBI:26758
alt_id: CHEBI:15109
alt_id: CHEBI:9262
def: "An organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins." []
synonym: "(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" RELATED [NIST Chemistry WebBook:]
synonym: "Sterigmatocystin" EXACT [KEGG COMPOUND:]
synonym: "C18H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTSVPXMQSFGQTM-DCXZOGHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26759

[Term]
id: CHEBI:50893
name: azaarene
synonym: "azaarenes" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:33833

[Term]
id: CHEBI:26932
name: tetrapyrrole
def: "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." []
synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38077
is_a: CHEBI:33833

[Term]
id: CHEBI:25046
name: linear tetrapyrrole
is_a: CHEBI:26932

[Term]
id: CHEBI:22869
name: bilins
is_a: CHEBI:25046

[Term]
id: CHEBI:17033
name: biliverdin
alt_id: CHEBI:3102
alt_id: CHEBI:13901
alt_id: CHEBI:41124
alt_id: CHEBI:22875
alt_id: CHEBI:13902
def: "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase." []
synonym: "biliverdin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Biliverdine" RELATED [ChemIDplus:]
synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" RELATED [JCBN:]
synonym: "Biliverdin" EXACT [KEGG COMPOUND:]
synonym: "Biliverdin IXalpha" RELATED [KEGG COMPOUND:]
synonym: "BILIVERDINE IX ALPHA" RELATED [PDBeChem:]
synonym: "C33H34N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBUVFDKTZJNUPP-BBROENKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22869
relationship: is_conjugate_acid_of CHEBI:57991

[Term]
id: CHEBI:16790
name: 15,16-dihydrobiliverdin
alt_id: CHEBI:757
alt_id: CHEBI:41866
alt_id: CHEBI:11325
def: "A bilin that has formula C33H36N4O6." []
synonym: "8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "15,16-Dihydrobiliverdin" EXACT [KEGG COMPOUND:]
synonym: "15,16-Dihydrobiliverdin IXalpha" RELATED [KEGG COMPOUND:]
synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQHDSLZHMAUUQK-ZTYGKHTCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57899
is_a: CHEBI:22869

[Term]
id: CHEBI:48863
name: phycocyanobilin
alt_id: CHEBI:41769
alt_id: CHEBI:26098
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)C(C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-LMTOHHGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22869

[Term]
id: CHEBI:47955
name: (2R)-phycocyanobilin
def: "A phycocyanobilin that has formula C33H38N4O6." []
synonym: "(2R)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-AHRHCINWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48863

[Term]
id: CHEBI:15617
name: (2R,3Z)-phycocyanobilin
alt_id: CHEBI:223
alt_id: CHEBI:10895
def: "The (3Z)-isomer of (2R)-phycocyanobilin." []
synonym: "(2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-Phycocyanobilin" RELATED [KEGG COMPOUND:]
synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-NSNBCYBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47955
relationship: is_conjugate_acid_of CHEBI:57437

[Term]
id: CHEBI:47957
name: (2R,3E)-phycocyanobilin
def: "A (2R)-phycocyanobilin that has formula C33H38N4O6." []
synonym: "(2R,3E)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-GQEYZBMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47955

[Term]
id: CHEBI:26116
name: phytochromobilin
is_a: CHEBI:22869

[Term]
id: CHEBI:15619
name: (3Z)-phytochromobilin
alt_id: CHEBI:10897
alt_id: CHEBI:225
def: "The (3Z)-isomer of phytochromobilin." []
synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-Phytochromobilin" EXACT [KEGG COMPOUND:]
synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNHIGJASYQUMKZ-IUYWKFSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26116
relationship: is_conjugate_acid_of CHEBI:57439

[Term]
id: CHEBI:36748
name: mesobiliverdin
alt_id: CHEBI:25209
alt_id: CHEBI:25210
synonym: "CCC1=C(C)\\C(NC1=O)=C\\C1=N\\C(=C/c2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXQHEXWJGZEPFP-BBROENKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22869

[Term]
id: CHEBI:22866
name: bilanes
is_a: CHEBI:25046

[Term]
id: CHEBI:29026
name: urobilinogen
alt_id: CHEBI:5844
alt_id: CHEBI:27246
def: "A bilane that has formula C33H44N4O6." []
synonym: "2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,4,5,10,15,16,19,22,23,24-decahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mesobilirubinogen IXalpha" RELATED [JCBN:]
synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione" RELATED [JCBN:]
synonym: "urobilinogen IXalpha" RELATED [JCBN:]
synonym: "I-Urobilinogen" RELATED [KEGG COMPOUND:]
synonym: "Mesobilirubinogen" RELATED [KEGG COMPOUND:]
synonym: "Urobilinogen" EXACT [KEGG COMPOUND:]
synonym: "C33H44N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22866

[Term]
id: CHEBI:36479
name: stercobilinogen
def: "A bilane that has formula C33H48N4O6." []
synonym: "10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:]
synonym: "stercobilinogen IXalpha" RELATED [JCBN:]
synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H48N4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22866

[Term]
id: CHEBI:6320
name: (-)-stercobilinogen
def: "A stercobilinogen that has formula C33H48N4O6." []
synonym: "(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stercobilinogen" RELATED [KEGG COMPOUND:]
synonym: "L-Stercobilinogen" RELATED [KEGG COMPOUND:]
synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H48N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKGRRZVYCXLHII-OLFWPHQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36479

[Term]
id: CHEBI:16645
name: preuroporphyrinogen
alt_id: CHEBI:5809
alt_id: CHEBI:14423
alt_id: CHEBI:24716
def: "A bilane that has formula C40H46N4O17." []
synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChemIDplus:]
synonym: "(hydroxymethyl)bilane" RELATED [ChemIDplus:]
synonym: "preuroporphyrinogen" EXACT [ChemIDplus:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxymethylbilane" RELATED [KEGG COMPOUND:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChEBI:]
synonym: "C40H46N4O17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDFJYRZCZIUBPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22866
relationship: is_conjugate_acid_of CHEBI:57845

[Term]
id: CHEBI:36736
name: bilenes
is_a: CHEBI:25046

[Term]
id: CHEBI:36737
name: bilene
synonym: "bilene" EXACT [JCBN:]
synonym: "C19H18N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36736

[Term]
id: CHEBI:36731
name: bilene-a
def: "A bilene that has formula C19H18N4." []
synonym: "5,10,22,23-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "a-bilene" RELATED [ChEBI:]
synonym: "bilene-a" EXACT [JCBN:]
synonym: "C19H18N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLHZOSKFGKRMLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36737

[Term]
id: CHEBI:36732
name: bilene-b
def: "A bilene that has formula C19H18N4." []
synonym: "bilene-b" EXACT [JCBN:]
synonym: "5,15,22,24-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "b-bilene" RELATED [ChEBI:]
synonym: "C19H18N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWZAJKCMZKXLPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36737

[Term]
id: CHEBI:36378
name: urobilin
alt_id: CHEBI:5843
alt_id: CHEBI:27245
def: "A bilene that has formula C33H42N4O6." []
synonym: "urobilin" EXACT [JCBN:]
synonym: "I-Urobilin" RELATED [KEGG COMPOUND:]
synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:]
synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:]
synonym: "C33H42N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCCOOGTVSRCHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36736
relationship: has_parent_hydride CHEBI:36732

[Term]
id: CHEBI:45097
name: phycourobilin
alt_id: CHEBI:45091
alt_id: CHEBI:26101
synonym: "CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDCCOOGTVSRCHX-YYVBKQGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36378

[Term]
id: CHEBI:26756
name: stercobilin
def: "A bilene that has formula C33H46N4O6." []
synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,3,17,18-tetrahydro-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:]
synonym: "stercobilin IXalpha" RELATED [JCBN:]
synonym: "stercobilin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H46N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEEUSUJLZQQESV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36732
is_a: CHEBI:36736

[Term]
id: CHEBI:29023
name: (-)-stercobilin
alt_id: CHEBI:6319
def: "A stercobilin that has formula C33H46N4O6." []
synonym: "stercobilin IX" RELATED [ChemIDplus:]
synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:]
synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "(2R,3R,4S,10Z,16S,17R,18R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Urobilin" RELATED [KEGG COMPOUND:]
synonym: "L-Stercobilin" RELATED [KEGG COMPOUND:]
synonym: "Stercobilin" RELATED [KEGG COMPOUND:]
synonym: "C33H46N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1[C@H](Cc2[nH]c(\\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C/3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEEUSUJLZQQESV-BQUSTMGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26756

[Term]
id: CHEBI:47951
name: primary fluorescent chlorophyll catabolite
def: "A bilene that has formula C35H40N4O7." []
synonym: "pFCC" RELATED [ChEBI:]
synonym: "(8(2)R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-8(2)-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-8(1),19(16H)-dione" RELATED [JCBN:]
synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H40N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULSSSZOYSMVFIJ-NPQUFKRBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36736
relationship: is_conjugate_acid_of CHEBI:58719

[Term]
id: CHEBI:36735
name: biladienes
def: "Compounds based on a biladiene skeleton." []
is_a: CHEBI:25046

[Term]
id: CHEBI:36738
name: biladiene
synonym: "biladiene" EXACT [JCBN:]
synonym: "C19H16N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36735

[Term]
id: CHEBI:36733
name: biladiene-ab
def: "A biladiene that has formula C19H16N4." []
synonym: "a,b-biladiene" RELATED [ChEBI:]
synonym: "biladiene-ab" EXACT [JCBN:]
synonym: "5,23-dihydro-21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H16N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,13,21-22H,12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHQVMRJAPIGWAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36738

[Term]
id: CHEBI:47899
name: red chlorophyll catabolite
def: "A biladiene that has formula C35H38N4O7." []
synonym: "(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione" RELATED [JCBN:]
synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "RCC" RELATED [ChEBI:]
synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDEZVOKVUGXDCZ-FATBKOMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36735
relationship: is_conjugate_acid_of CHEBI:58716

[Term]
id: CHEBI:36734
name: biladiene-ac
def: "A biladiene that has formula C19H16N4." []
synonym: "a,c-biladiene" RELATED [ChEBI:]
synonym: "10,23-dihydro-22H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "biladiene-ac" EXACT [JCBN:]
synonym: "C19H16N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc(Cc2ccc([nH]2)C([H])=C2C=CC=N2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRHFHRSKAUEWHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36738

[Term]
id: CHEBI:25208
name: mesobilirubin
def: "A biladiene that has formula C33H40N4O6." []
synonym: "mesobilirubin" EXACT [JCBN:]
synonym: "mesobilirubin IXalpha" RELATED [ChEBI:]
synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVHKMUMXERBUAN-IFADSCNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36735

[Term]
id: CHEBI:16990
name: bilirubin
alt_id: CHEBI:22870
alt_id: CHEBI:3099
alt_id: CHEBI:13898
def: "A linear tetrapyrrole, product of heme degradation. It is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin." []
synonym: "1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid" RELATED [ChemIDplus:]
synonym: "bilirubin IXalpha" RELATED [ChEBI:]
synonym: "2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:]
synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" RELATED [JCBN:]
synonym: "bilirubin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" RELATED [IUPAC:]
synonym: "Bilirubin" EXACT [KEGG COMPOUND:]
synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36735
relationship: is_conjugate_acid_of CHEBI:57977

[Term]
id: CHEBI:36741
name: phycoerythrobilin
alt_id: CHEBI:26099
alt_id: CHEBI:26100
is_a: CHEBI:36735

[Term]
id: CHEBI:15618
name: (3Z)-phycoerythrobilin
alt_id: CHEBI:10896
alt_id: CHEBI:224
def: "The (3Z)-isomer of phycoerythrobilin." []
synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-Phycoerythrobilin" EXACT [KEGG COMPOUND:]
synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNEWLWMGPFUJPG-SEJZCTRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36741
relationship: is_conjugate_acid_of CHEBI:57438

[Term]
id: CHEBI:36309
name: cyclic tetrapyrrole
synonym: "macrocyclic tetrapyrroles" EXACT IUPAC_NAME [IUPAC:]
synonym: "macrocyclic tetrapyrrole" RELATED [ChEBI:]
synonym: "cyclic tetrapyrroles" RELATED [ChEBI:]
is_a: CHEBI:26932
is_a: CHEBI:47882

[Term]
id: CHEBI:33913
name: corrinoid
alt_id: CHEBI:23391
alt_id: CHEBI:3890
def: "A derivative of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions." []
synonym: "corrinoide" RELATED [IUPAC:]
synonym: "corrinoide" RELATED [IUPAC:]
synonym: "Korrinoid" RELATED [ChEBI:]
synonym: "corrinoides" RELATED [IUPAC:]
synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corrinoid" EXACT [KEGG COMPOUND:]
synonym: "C19HN4R21" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:36309

[Term]
id: CHEBI:18408
name: adenosylcobalamin
alt_id: CHEBI:13739
alt_id: CHEBI:23340
alt_id: CHEBI:3797
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide" RELATED [CBN:]
synonym: "adenosylcobalamin" EXACT [CBN:]
synonym: "cobamamide" RELATED INN [ChemIDplus:]
synonym: "cobamamidum" RELATED INN [ChemIDplus:]
synonym: "AdoCbl" RELATED [CBN:]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme B-12" RELATED [CBN:]
synonym: "adenosylcobalamin" EXACT [UniProt:]
synonym: "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide" RELATED [KEGG COMPOUND:]
synonym: "Vitamin B12 coenzyme" RELATED [KEGG COMPOUND:]
synonym: "Deoxyadenosylcobalamin" RELATED [KEGG COMPOUND:]
synonym: "Calomide" RELATED [KEGG COMPOUND:]
synonym: "Cobalamin coenzyme" RELATED [KEGG COMPOUND:]
synonym: "Cobamamide" RELATED [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosyl vitamin B12" RELATED [KEGG COMPOUND:]
synonym: "Funacomide" RELATED [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosylcobalamin" RELATED [KEGG COMPOUND:]
synonym: "Coenzyme B12" RELATED [KEGG COMPOUND:]
synonym: "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:]
synonym: "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:]
synonym: "Adenosylcobalamin" EXACT [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide" RELATED [KEGG COMPOUND:]
synonym: "Dibencozide" RELATED [KEGG COMPOUND:]
synonym: "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide" RELATED [KEGG COMPOUND:]
synonym: "DMBC coenzyme" RELATED [KEGG COMPOUND:]
synonym: "C72H100CoN18O17P" RELATED FORMULA [ChemIDplus:]
synonym: "C72H100CoN18O17P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23334
is_a: CHEBI:33913

[Term]
id: CHEBI:27833
name: Methylcorrinoid
alt_id: CHEBI:6870
alt_id: CHEBI:25292
is_a: CHEBI:33913

[Term]
id: CHEBI:26228
name: precorrin
def: "Any of the intermediates in the biosynthesis of vitamin B12 from uroporphyrinogen III that lie on the pathway before the formation of the first corrin macrocycle. The figure after 'precorrin' corresponds to the number of C-methyl groups introduced into the tetrapyrrole framework." []
synonym: "precorrins" RELATED [ChEBI:]
is_a: CHEBI:33913

[Term]
id: CHEBI:28307
name: precorrin-3A
alt_id: CHEBI:26221
alt_id: CHEBI:8371
alt_id: CHEBI:14871
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework." []
synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 3A" RELATED [KEGG COMPOUND:]
synonym: "C43H50N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C2\\N\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AILJETHLKULYHE-IHDLTXBCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58561
is_a: CHEBI:26228

[Term]
id: CHEBI:27711
name: precorrin-3B
alt_id: CHEBI:8372
alt_id: CHEBI:14872
alt_id: CHEBI:26222
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring." []
synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 3B" RELATED [KEGG COMPOUND:]
synonym: "C43H50N4O17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJHZYYJBHKAUHS-NXWQJPGNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58522
is_a: CHEBI:26228

[Term]
id: CHEBI:16430
name: precorrin-4
alt_id: CHEBI:8373
alt_id: CHEBI:14869
alt_id: CHEBI:26223
alt_id: CHEBI:14873
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1." []
synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChEBI:]
synonym: "Precorrin 4" RELATED [KEGG COMPOUND:]
synonym: "C44H52N4O17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOBDBIPWYQGVMM-VLMJWMIZSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57769
is_a: CHEBI:26228

[Term]
id: CHEBI:3792
name: cobalt-precorrin-4
synonym: "Cobalt-precorrin 4" RELATED [KEGG COMPOUND:]
synonym: "C44H50CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)\\C3=C\\C4=N\\C(=C/c5c(CC(O)=O)c(CCC(O)=O)c6CC7=NC(=C(CC(O)=O)[C@@]7(C)CCC(O)=O)C12N3[Co]n56)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33906
relationship: is_conjugate_acid_of CHEBI:60061

[Term]
id: CHEBI:27630
name: precorrin-5
alt_id: CHEBI:26224
alt_id: CHEBI:8374
alt_id: CHEBI:14874
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." []
synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 5" RELATED [KEGG COMPOUND:]
synonym: "C45H54N4O17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUPXZNRNMLYOGK-FNFWWFRLSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58518
is_a: CHEBI:26228

[Term]
id: CHEBI:3793
name: cobalt-precorrin-5
def: "A cobalt corrinoid that has formula C45H53CoN4O16." []
synonym: "Cobalt-precorrin 5" RELATED [KEGG COMPOUND:]
synonym: "C45H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMNLELJQIRWSFR-GFSZXBFJSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:27513
name: precorrin-6X
alt_id: CHEBI:8375
alt_id: CHEBI:26225
alt_id: CHEBI:14875
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." []
synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 6A" RELATED [KEGG COMPOUND:]
synonym: "Precorrin 6X" RELATED [KEGG COMPOUND:]
synonym: "C44H54N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOHWQLUTRKYCGZ-YTMGQXKNSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58513
is_a: CHEBI:26228

[Term]
id: CHEBI:27858
name: precorrin-6Y
alt_id: CHEBI:8376
alt_id: CHEBI:26226
alt_id: CHEBI:14876
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction." []
synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChemIDplus:]
synonym: "Precorrin 6Y" RELATED [KEGG COMPOUND:]
synonym: "Precorrin 6B" RELATED [KEGG COMPOUND:]
synonym: "C44H56N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N=C(\\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWRSYSRVTYBWJV-WFECKALKSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58532
is_a: CHEBI:26228

[Term]
id: CHEBI:28629
name: precorrin-8X
alt_id: CHEBI:8377
alt_id: CHEBI:14877
alt_id: CHEBI:26227
def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation." []
synonym: "(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid" RELATED [ChemIDplus:]
synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 8" RELATED [KEGG COMPOUND:]
synonym: "Precorrin 8X" RELATED [KEGG COMPOUND:]
synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGCZFSMEIXUSJY-FKUSVXTQSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58581
is_a: CHEBI:26228

[Term]
id: CHEBI:3795
name: cobalt-precorrin-8
def: "A cobalt corrinoid that has formula C45H59CoN4O14." []
synonym: "Cobalt-precorrin 8" RELATED [KEGG COMPOUND:]
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPVDDBUQBNNVPO-WTEINHRPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:17926
name: hydrogenobyrinic acid
alt_id: CHEBI:24641
alt_id: CHEBI:14415
alt_id: CHEBI:5788
alt_id: CHEBI:24643
def: "A precorrin that has formula C45H60N4O14." []
synonym: "Hydrogenobyrinsaeure" RELATED [ChEBI:]
synonym: "Hydrogenobyrinate" RELATED [KEGG COMPOUND:]
synonym: "Hydrogenobyrinic acid" EXACT [KEGG COMPOUND:]
synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMATQFDUQLSCD-IPUCCYEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26228
relationship: is_conjugate_acid_of CHEBI:58323

[Term]
id: CHEBI:27914
name: hydrogenobyrinic acid a,c-diamide
alt_id: CHEBI:5789
alt_id: CHEBI:24642
def: "A precorrin that has formula C45H62N6O12." []
synonym: "hydrogenobyrinic acid a,c-diamide" EXACT [UniProt:]
synonym: "Hydrogenobyrinic acid a,c diamide" RELATED [KEGG COMPOUND:]
synonym: "Hydrogenobyrinate diamide" RELATED [KEGG COMPOUND:]
synonym: "Hydrogenobyrinate a,c diamide" RELATED [KEGG COMPOUND:]
synonym: "C45H62N6O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMDOVLPFPOLFZ-IPUCCYEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26228
relationship: is_conjugate_acid_of CHEBI:58536

[Term]
id: CHEBI:33907
name: cob(III)yrinic acid
alt_id: CHEBI:23344
alt_id: CHEBI:3800
def: "A cobyrinic acid that has formula C45H59CoN4O14." []
synonym: "Cobyrinsaeure" RELATED [ChEBI:]
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(III)" RELATED [ChEBI:]
synonym: "cobyrinic acid" RELATED [CBN:]
synonym: "Cobyrinic acid" RELATED [KEGG COMPOUND:]
synonym: "Cobyrinate" RELATED [KEGG COMPOUND:]
synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXATWJGWOIKDIW-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52500
is_a: CHEBI:23389

[Term]
id: CHEBI:23345
name: cobyric acid
def: "A cobalt-corrinoid hexaamide that has formula C45H65CoN10O8." []
synonym: "cobyrinic a,b,c,d,e,g-hexaamide" RELATED [CBN:]
synonym: "Cby" RELATED [CBN:]
synonym: "cobyrinic acid-abcdeg-hexamide" RELATED [ChemIDplus:]
synonym: "cobyric acid" EXACT [CBN:]
synonym: "Factor V1a" RELATED [CBN:]
synonym: "C45H65CoN10O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BORCAUPXFYNHHW-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23390

[Term]
id: CHEBI:2483
name: adenosylcobyric acid
def: "A cobalt corrinoid that has formula C55H77CoN15O11." []
synonym: "5'-deoxy-5'-adenosylcobyric acid" RELATED [JCBN:]
synonym: "Adenosylcobyric acid" EXACT [KEGG COMPOUND:]
synonym: "adenosylcobyric acid" EXACT [UniProt:]
synonym: "Adenosyl cobyrinate hexaamide" RELATED [KEGG COMPOUND:]
synonym: "C55H77CoN15O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXZSUSWNAXMBBB-NQYRMHKHSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58504
is_a: CHEBI:33906

[Term]
id: CHEBI:52499
name: cob(II)yrinic acid
def: "A cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure." []
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H59CoN4O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRAQEEAQQLYOBK-OKJGWHJPSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23389
is_a: CHEBI:52500
relationship: is_conjugate_acid_of CHEBI:58894

[Term]
id: CHEBI:52500
name: cobyrinic acid
is_a: CHEBI:23389
is_a: CHEBI:17926

[Term]
id: CHEBI:50602
name: precorrin-2
alt_id: CHEBI:14870
alt_id: CHEBI:8370
def: "The second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework." []
synonym: "15,23-Dihydrosirohydrochlorin" RELATED [ChemIDplus:]
synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 2" RELATED [KEGG COMPOUND:]
synonym: "Dihydrosirohydrochlorin" RELATED [KEGG COMPOUND:]
synonym: "C42H48N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQIIYZQTTMKFAU-ZNLOQLQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26228
is_a: CHEBI:52582
relationship: is_conjugate_acid_of CHEBI:58827

[Term]
id: CHEBI:3790
name: cobalt-precorrin-2
def: "A metalloporphyrin that has formula C42H46CoN4O16." []
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt-dihydrosirohydrochlorin" RELATED [ChEBI:]
synonym: "Cobalt-precorrin 2" RELATED [KEGG COMPOUND:]
synonym: "C42H46CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N]8=C(C=C1N2[Co]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKIWSQUNFCJSOI-HZUOBFSFSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25216
relationship: is_conjugate_acid_of CHEBI:60053

[Term]
id: CHEBI:52469
name: precorrin-1
def: "The first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework." []
synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Precorrin 1" RELATED [KEGG COMPOUND:]
synonym: "C41H46N4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJLVUWULFKHGFB-NZCAJUPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26228
relationship: is_conjugate_acid_of CHEBI:58893

[Term]
id: CHEBI:23393
name: corroles
is_a: CHEBI:33913

[Term]
id: CHEBI:23392
name: corrins
is_a: CHEBI:33913

[Term]
id: CHEBI:33906
name: cobalt corrinoid
synonym: "cobalt corrinoids" RELATED [ChEBI:]
synonym: "cobalt-corrinoids" RELATED [ChEBI:]
is_a: CHEBI:33913
is_a: CHEBI:33890
is_a: CHEBI:33909

[Term]
id: CHEBI:23389
name: cobalt-corrinoid heptacarboxylic acid
is_a: CHEBI:33906

[Term]
id: CHEBI:23390
name: cobalt-corrinoid hexaamide
is_a: CHEBI:33906

[Term]
id: CHEBI:22273
name: aglyconylcobinamide
is_a: CHEBI:23390

[Term]
id: CHEBI:23341
name: cobamides
is_a: CHEBI:23390

[Term]
id: CHEBI:17679
name: 5-hydroxybenzimidazolylcob(I)amide
alt_id: CHEBI:2067
alt_id: CHEBI:12135
alt_id: CHEBI:20580
def: "Cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety." []
synonym: "5-hydroxybenzimidazolylcobamide" RELATED [IUBMB:]
synonym: "5-Hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:]
synonym: "C60H85CoN13O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C60H85CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60494
is_a: CHEBI:23341

[Term]
id: CHEBI:16379
name: Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide
alt_id: CHEBI:12418
alt_id: CHEBI:3769
alt_id: CHEBI:20879
synonym: "Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [UniProt:]
synonym: "Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:]
synonym: "C61H87CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(O)ccc34)\\C(N1[Co+]C)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23341

[Term]
id: CHEBI:3796
name: cobamide
def: "A cobalt-corrinoid hexaamide that is the parent compound of the class of cobamides." []
synonym: "cobamide" EXACT [CBN:]
synonym: "Cba" RELATED [CBN:]
synonym: "Cobamide" EXACT [KEGG COMPOUND:]
synonym: "C53H81CoN11O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGGVXHCRGKXCRB-NHIUFCJESA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23341

[Term]
id: CHEBI:23334
name: cobalamins
is_a: CHEBI:23341

[Term]
id: CHEBI:23333
name: cob(III)alamins
is_a: CHEBI:23334

[Term]
id: CHEBI:15852
name: aquacob(III)alamin
alt_id: CHEBI:2794
alt_id: CHEBI:13851
alt_id: CHEBI:22589
synonym: "aquacobalamin" RELATED [CBN:]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12a" RELATED [CBN:]
synonym: "Aquacobalamin" RELATED [KEGG COMPOUND:]
synonym: "Aquacob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H90CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][O+]([H])[Co+]N1\\C2=C(C)/C3=N/C(=C\\C4=N\\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:27786
is_a: CHEBI:23333

[Term]
id: CHEBI:17439
name: cyanocob(III)alamin
alt_id: CHEBI:23435
alt_id: CHEBI:3979
alt_id: CHEBI:14041
alt_id: CHEBI:48820
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12" RELATED [CBN:]
synonym: "CN-Cbl" RELATED [CBN:]
synonym: "cyanocobalamin" RELATED INN [KEGG DRUG:]
synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin B12 complex" RELATED [KEGG COMPOUND:]
synonym: "Cyanocob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "Dicopac" RELATED [KEGG COMPOUND:]
synonym: "CO-CYANOCOBALAMIN" RELATED [PDBeChem:]
synonym: "C63H89CoN14O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60496
is_a: CHEBI:23333

[Term]
id: CHEBI:24339
name: glutathionylcobalamin
is_a: CHEBI:23334

[Term]
id: CHEBI:27786
name: hydroxocobalamin
alt_id: CHEBI:5803
alt_id: CHEBI:24652
alt_id: CHEBI:5795
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OH-Cbl" RELATED [CBN:]
synonym: "vitamin B-12b" RELATED [CBN:]
synonym: "hydroxocobalamin" EXACT [CBN:]
synonym: "Hydroxycobalamin" RELATED [KEGG COMPOUND:]
synonym: "Hydroxocobalamin" EXACT [KEGG COMPOUND:]
synonym: "C62H89CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "C62H89CoN13O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]O[Co+]N1\\C2=C(C)/C3=N/C(=C\\C4=N\\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15852
is_a: CHEBI:23334

[Term]
id: CHEBI:28115
name: methylcobalamin
alt_id: CHEBI:25291
alt_id: CHEBI:6869
alt_id: CHEBI:48831
def: "A cobalamin that has formula C63H91CoN13O14P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MeCbl" RELATED [CBN:]
synonym: "methylcobalamin" EXACT [UniProt:]
synonym: "methylcobalamin" EXACT [CBN:]
synonym: "mecobalamin" RELATED [ChEBI:]
synonym: "Methylcobalamin" EXACT [KEGG COMPOUND:]
synonym: "CO-METHYLCOBALAMIN" RELATED [PDBeChem:]
synonym: "C63H91CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457(C)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAOQJHGJIMJQJ-WZHZPDAFSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23334

[Term]
id: CHEBI:30411
name: cobalamin
def: "A cobalt-corrinoid hexaamide that is cobalamin with the oxidation state of the central cobalt atom unspecified." []
synonym: "COBALAMIN" EXACT [PDBeChem:]
synonym: "cobalamin" EXACT [UniProt:]
synonym: "cobalamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMAOKVYASDIYQG-DSRCUDDDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23334

[Term]
id: CHEBI:15982
name: cob(I)alamin
alt_id: CHEBI:23328
alt_id: CHEBI:3784
alt_id: CHEBI:14004
def: "A cobalamin in which the central cobalt atom has an oxidation state of +1." []
synonym: "cob(I)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12s" RELATED [CBN:]
synonym: "Vitamin B12s" RELATED [KEGG COMPOUND:]
synonym: "Cob(I)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:30411
relationship: is_conjugate_acid_of CHEBI:60488

[Term]
id: CHEBI:16304
name: cob(II)alamin
alt_id: CHEBI:14005
alt_id: CHEBI:23330
alt_id: CHEBI:3786
def: "A cobalamin in which the central cobalt atom has an oxidation state of +2." []
synonym: "vitamin B-12r" RELATED [CBN:]
synonym: "cob(II)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "cob(II)alamin" EXACT [UniProt:]
synonym: "Vitamin B12r" RELATED [KEGG COMPOUND:]
synonym: "Cob(II)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:30411

[Term]
id: CHEBI:28911
name: cob(III)alamin
alt_id: CHEBI:10006
alt_id: CHEBI:23332
def: "A cobalamin in which the central cobalt atom has an oxidation state of +3." []
synonym: "cob(III)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(5,6-dimethylbenzimidazolyl)cobamide" RELATED [CBN:]
synonym: "Cbl" RELATED [CBN:]
synonym: "cobalamin(1+)" RELATED [ChemIDplus:]
synonym: "Cobalamin (III)" RELATED [KEGG COMPOUND:]
synonym: "Cob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "cobalamin(III)" RELATED [ChEBI:]
synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4cc(C)c(C)cc34)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:30411

[Term]
id: CHEBI:30529
name: nitritocobalamin
def: "A cobalamin that has formula C62H88CoN14O16P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin B12c" RELATED [ChemIDplus:]
synonym: "vitamin B-12c" RELATED [CBN:]
synonym: "nitritocobalamin" EXACT [CBN:]
synonym: "C62H88CoN14O16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])[N-]4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co+3]457([O-]N=O)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUWYBLVKLIHDAU-WZHZPDAFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23334

[Term]
id: CHEBI:48572
name: pseudocoenzyme B12
synonym: "pseudocoenzymes B12" RELATED [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+][*])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:23341

[Term]
id: CHEBI:48568
name: cyanopseudocoenzyme B12
synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide" RELATED [CBN:]
synonym: "(Ade)CN-Cba" RELATED [CBN:]
synonym: "CNAdeCba" RELATED [ChEBI:]
synonym: "pseudovitamin B-12" RELATED [CBN:]
synonym: "pseudovitamin B12" RELATED [ChemIDplus:]
synonym: "C59H83CoN17O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C#N)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:48572

[Term]
id: CHEBI:48573
name: adenosylpseudocoenzyme B12
synonym: "(Ade)Ado-Cba" RELATED [CBN:]
synonym: "adenosylpseudocoenzyme B12" EXACT [UniProt:]
synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide" RELATED [CBN:]
synonym: "C68H95CoN21O17P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:48572

[Term]
id: CHEBI:28956
name: cobinamide
alt_id: CHEBI:3798
alt_id: CHEBI:23342
def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." []
synonym: "cobinamide" EXACT [CBN:]
synonym: "Cbi" RELATED [CBN:]
synonym: "Cobinamid" RELATED [ChEBI:]
synonym: "Cobinamide" EXACT [KEGG COMPOUND:]
synonym: "C48H72CoN11O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEESAGIUMZGLMF-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23390

[Term]
id: CHEBI:2480
name: adenosylcobinamide
def: "A cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt." []
synonym: "Adenosyl cobinamide" RELATED [KEGG COMPOUND:]
synonym: "5'-deoxy-5'-adenosylcobinamide" RELATED [ChEBI:]
synonym: "C58H84CoN16O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQXSPGAEBZWHMC-QMUWONGRSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23390

[Term]
id: CHEBI:48529
name: cob(I)inamide
def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." []
synonym: "C48H72CoN11O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XQRJFEVDQXEIAX-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23390

[Term]
id: CHEBI:33908
name: cobinic acid
alt_id: CHEBI:23343
alt_id: CHEBI:33223
def: "A cobalt corrinoid that has formula C48H66CoN5O14." []
synonym: "cobinic acid" EXACT [CBN:]
synonym: "C48H66CoN5O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H67N5O14.Co/c1-23(54)22-49-32(55)16-17-45(6)29(18-36(62)63)43-48(9)47(8,21-38(66)67)28(12-15-35(60)61)40(53-48)25(3)42-46(7,20-37(64)65)26(10-13-33(56)57)30(50-42)19-31-44(4,5)27(11-14-34(58)59)39(51-31)24(2)41(45)52-43;/h19,23,26-29,43,54H,10-18,20-22H2,1-9H3,(H8,49,50,51,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEDFDUUSOKWQAH-JFYQDRLCSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:23339
name: cobamic acid
def: "A cobalt corrinoid that has formula C53H74CoN5O21P." []
synonym: "cobamic acid" EXACT [CBN:]
synonym: "C53H74CoN5O21P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDTDRRBOAWVNMK-NHIUFCJESA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:3789
name: cobalt-precorrin-6B
def: "A cobalt corrinoid that has formula C44H55CoN4O16." []
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt-precorrin 6B" RELATED [KEGG COMPOUND:]
synonym: "Cobalt-dihydro-precorrin 6" RELATED [KEGG COMPOUND:]
synonym: "C44H55CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C(=CC6=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFBIUXAOZAPWCC-RDKWKEIWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:3794
name: cobalt-precorrin-6A
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt-precorrin 6A" RELATED [KEGG COMPOUND:]
synonym: "Cobalt-precorrin 6" RELATED [KEGG COMPOUND:]
synonym: "C44H53CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C44H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CCC(O)=O)C2=NC(=C1CC(O)=O)[C@]1(C)N3[Co+][N]4=C(C2)C(CCC(O)=O)=C(CC(O)=O)[C@]4(C)CC2=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C3/[C@@H](CCC(O)=O)[C@]1(C)CC(O)=O)=N2" RELATED SMILES [ChEBI:]
is_a: CHEBI:33906
relationship: is_conjugate_acid_of CHEBI:60064

[Term]
id: CHEBI:52488
name: cobalt-precorrin-5A
def: "A cobalt corrinoid that has formula C45H53CoN4O16." []
synonym: "Cobalt-precorrin 5A" RELATED [KEGG COMPOUND:]
synonym: "C45H53CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N]5C(C[C@@]6(C)C(CC(O)=O)=C(CCC(O)=O)C7=[N]6[Co+]55N3C12C1=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(C7)=[N]51)=C(CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,24-,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGZSCRRTJRHXMO-IBAGIMPYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906
relationship: is_conjugate_acid_of CHEBI:60062

[Term]
id: CHEBI:52489
name: cobalt-precorrin-5B
synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R,18R)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-1,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt-precorrin 5B" RELATED [KEGG COMPOUND:]
synonym: "C43H50CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3/N4[Co]N5C(=C\\C1=N\\2)/C(CCC(O)=O)=C(CC(O)=O)[C@]5(C)CC1=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)=N1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33906
relationship: is_conjugate_acid_of CHEBI:60063

[Term]
id: CHEBI:52490
name: cobalt-precorrin-7
def: "A cobalt corrinoid that has formula C45H57CoN4O16." []
synonym: "Cobalt-precorrin 7" RELATED [KEGG COMPOUND:]
synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,5,7,11,17-hexamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H57CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H58N4O16.Co/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28;/h24,26,40H,7-20H2,1-6H3,(H9,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);/q;+2/p-1/t24-,26+,40-,41-,42+,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IUJGELCDRDQVQO-UQROBOKTSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33906

[Term]
id: CHEBI:58504
name: adenosylcobyrate
def: "Conjugate base of adenosylcobyric acid." []
synonym: "C55H76CoN15O11" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC(N)=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC(N)=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXZSUSWNAXMBBB-NQYRMHKHSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2483
is_a: CHEBI:33906

[Term]
id: CHEBI:26214
name: porphyrins
def: "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure." []
synonym: "porphyrins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36309

[Term]
id: CHEBI:23388
name: coproporphyrin
is_a: CHEBI:26214

[Term]
id: CHEBI:28421
name: coproporphyrin I
alt_id: CHEBI:3876
alt_id: CHEBI:23383
def: "A coproporphyrin that has formula C36H38N4O8." []
synonym: "Coproporphyrin I" EXACT [KEGG COMPOUND:]
synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:]
synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VORBHEGMEBOMMB-JRHDEHKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23388

[Term]
id: CHEBI:27609
name: coproporphyrin III
alt_id: CHEBI:23384
alt_id: CHEBI:3877
def: "A coproporphyrin that has formula C36H38N4O8." []
synonym: "Coproporphyrin III" EXACT [KEGG COMPOUND:]
synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:]
synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWFCYWSMNRLXLX-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23388

[Term]
id: CHEBI:25216
name: metalloporphyrin
synonym: "metaloporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214
is_a: CHEBI:33909
is_a: CHEBI:33240

[Term]
id: CHEBI:30413
name: heme
alt_id: CHEBI:14386
alt_id: CHEBI:24491
def: "A heme is any tetrapyrrolic chelate of iron." []
synonym: "heme" EXACT IUPAC_NAME [IUPAC:]
synonym: "hem" RELATED [IUPAC:]
synonym: "hemos" RELATED [IUPAC:]
synonym: "haem" RELATED [ChEBI:]
synonym: "haeme" RELATED [IUPAC:]
synonym: "haem" RELATED [IUPAC:]
synonym: "hemes" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme" EXACT [IUPAC:]
synonym: "Haem" RELATED [ChEBI:]
synonym: "heme" EXACT [UniProt:]
is_a: CHEBI:33909
is_a: CHEBI:33892
is_a: CHEBI:25216

[Term]
id: CHEBI:38573
name: ferroheme
def: "Any iron(II)--porphyrin coordination complex." []
synonym: "ferrohaem" RELATED [ChEBI:]
is_a: CHEBI:30413

[Term]
id: CHEBI:36163
name: ferroheme a
def: "A heme a that has formula C49H56FeN4O6." []
synonym: "[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "(cytoporphyrinato)iron(II)" RELATED [ChEBI:]
synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGGYGTCPXNDTRV-ONCSLILDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24479
is_a: CHEBI:38573
relationship: is_conjugate_acid_of CHEBI:61715

[Term]
id: CHEBI:17627
name: ferroheme b
alt_id: CHEBI:14957
alt_id: CHEBI:5651
def: "A heme b that has formula C34H32FeN4O4." []
synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II) protoporphyrin IX" RELATED [ChemIDplus:]
synonym: "ferroprotoporphyrin IX" RELATED [ChemIDplus:]
synonym: "[Fe(ppIX)]" RELATED [IUPAC:]
synonym: "protoferroheme" RELATED [ChEBI:]
synonym: "ferrous protoheme IX" RELATED [ChemIDplus:]
synonym: "ferrous protoheme" RELATED [ChemIDplus:]
synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" RELATED [IUPAC:]
synonym: "Fe(ppIX)" RELATED [ChEBI:]
synonym: "ferroprotoheme" RELATED [ChEBI:]
synonym: "protoheme" RELATED [UniProt:]
synonym: "Haem" RELATED [KEGG COMPOUND:]
synonym: "Heme" RELATED [KEGG COMPOUND:]
synonym: "Protoheme" RELATED [KEGG COMPOUND:]
synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KABFMIBPWCXCRK-RGGAHWMASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26355
is_a: CHEBI:38573
relationship: is_conjugate_acid_of CHEBI:60344

[Term]
id: CHEBI:36301
name: ferroheme o
def: "A ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2." []
synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "HEME O" RELATED [PDBeChem:]
synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe--]35n2c1C=C1C(C)=C(C=C)C(C=c2c(C)c(CCC(O)=O)c(=C4)n32)=[N+]51" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FISPASSVCDRERW-ARQJTVBPSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24480
is_a: CHEBI:38573
relationship: is_conjugate_acid_of CHEBI:60530

[Term]
id: CHEBI:60562
name: ferroheme c
def: "A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions." []
synonym: "{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme c" RELATED [ChEBI:]
synonym: "C34H36FeN4O4S2" RELATED FORMULA [ChEBI:]
synonym: "CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSWPXBWSKQRBRZ-IDTMDVKXSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38573
relationship: is_conjugate_acid_of CHEBI:61717

[Term]
id: CHEBI:38574
name: ferriheme
def: "Any iron(III)--porphyrin coordination complex." []
synonym: "ferrihaem" RELATED [ChEBI:]
is_a: CHEBI:30413

[Term]
id: CHEBI:36183
name: ferriheme a
def: "A heme a that has formula C49H56FeN4O6." []
synonym: "(cytoporphyrinato)iron(1+)" RELATED [ChEBI:]
synonym: "(cytoporphyrinato)iron(III)" RELATED [ChEBI:]
synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIXFOFPPNIASLP-ONCSLILDSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24479
is_a: CHEBI:38574
relationship: is_conjugate_acid_of CHEBI:60532

[Term]
id: CHEBI:36144
name: ferriheme b
def: "A ferriheme that has formula C34H32FeN4O4." []
synonym: "(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(ppIX)](+)" RELATED [IUPAC:]
synonym: "(protoporphyrinato)iron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoferriheme" RELATED [ChEBI:]
synonym: "ferriprotoheme" RELATED [ChEBI:]
synonym: "ferriheme" RELATED [ChEBI:]
synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGIDWJQWCUJYRY-RGGAHWMASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26355
is_a: CHEBI:38574
relationship: is_conjugate_acid_of CHEBI:60515

[Term]
id: CHEBI:55376
name: ferriprotoporphyrin IX
def: "A ferriheme in which iron(III) is coordinated to the dicarboxylate dianion of protoporphyrin." []
synonym: "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]iron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferriprotoporphyrin IX" EXACT [UniProt:]
synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+5/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOMSCVANULMOGK-RGGAHWMASA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38574

[Term]
id: CHEBI:55377
name: beta-hematin
def: "A dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin." []
synonym: "mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diiron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C68H60Fe2N8O8" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]33([O-]C(=O)CCC5=C(C)C7=Cc8c(C)c(C=C)c9C=C%10C(C)=C(C=C)C%11=[N]%10[Fe+3]%10([O-]C(=O)CCc%12c(C)c(=C6)n3c%12=C2)([N]7=C5C=c2c(CCC([O-])=O)c(C)c(=C%11)n%102)n89)n14" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+5/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSEXPKUJZXXYGD-AWOXZACZSA-F" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38574

[Term]
id: CHEBI:22465
name: alpha-oxyprotohemin IX
is_a: CHEBI:30413

[Term]
id: CHEBI:24008
name: etiohemin I
is_a: CHEBI:30413

[Term]
id: CHEBI:24479
name: heme a
synonym: "HEME-A" RELATED [PDBeChem:]
synonym: "heme a" EXACT IUPAC_NAME [IUPAC:]
synonym: "haem a" RELATED [COMe:]
synonym: "(cytoporphyrinato)iron" RELATED [ChEBI:]
synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30413
is_a: CHEBI:36178

[Term]
id: CHEBI:60532
name: ferriheme a(1-)
def: "Ferriheme a protonated to pH 7.3." []
synonym: "ferriheme a" RELATED [UniProt:]
synonym: "C49H54FeN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIXFOFPPNIASLP-ONCSLILDSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24479
relationship: is_conjugate_base_of CHEBI:36183

[Term]
id: CHEBI:24480
name: heme o
synonym: "heme O" EXACT [ChemIDplus:]
synonym: "haem o" RELATED [COMe:]
synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30413

[Term]
id: CHEBI:36073
name: heme-thiolate prosthetic group
alt_id: CHEBI:5652
alt_id: CHEBI:24488
synonym: "Heme-thiolate(P-450)" RELATED [KEGG COMPOUND:]
synonym: "heme-thiolate" RELATED [UniProt:]
synonym: "Fe(por)(SG.Cys)*" RELATED [COMe:]
synonym: "heme-thiolate prosthetic group" EXACT [IUBMB:]
is_a: CHEBI:30413

[Term]
id: CHEBI:26355
name: heme b
def: "An iron--protoporphyrin coordination complex." []
synonym: "protoheme IX" RELATED [UniProt:]
synonym: "PROTOPORPHYRIN IX CONTAINING FE" RELATED [PDBeChem:]
synonym: "(protoporphyrinato)iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme" RELATED [ChEBI:]
synonym: "heme b" EXACT [IUPAC:]
synonym: "haem b" RELATED [COMe:]
synonym: "protoheme" RELATED [ChEBI:]
synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron" RELATED [IUPAC:]
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron" RELATED [IUPAC:]
synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30413
is_a: CHEBI:36158

[Term]
id: CHEBI:36161
name: hematin
def: "A heme b that has formula C34H33FeN4O5." []
synonym: "hematin" EXACT [ChemIDplus:]
synonym: "ferriprotoporphyrin basic" RELATED [ChemIDplus:]
synonym: "phenodin" RELATED [ChemIDplus:]
synonym: "protohematin" RELATED [ChemIDplus:]
synonym: "[Fe(ppIX)(OH)]" RELATED [IUPAC:]
synonym: "hydroxyhemin" RELATED [ChemIDplus:]
synonym: "Haematin" RELATED [ChEBI:]
synonym: "Fe(ppIX)(OH)" RELATED [ChEBI:]
synonym: "ferriheme hydroxide" RELATED [ChemIDplus:]
synonym: "ferriporphyrin hydroxide" RELATED [ChemIDplus:]
synonym: "hydroxo(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxo[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:]
synonym: "ferriprotoporphyrin IX hydroxide" RELATED [ChemIDplus:]
synonym: "C34H33FeN4O5" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(O)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMUDPLZKKRQECS-HXFTUNQESA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26355

[Term]
id: CHEBI:50385
name: hemin
alt_id: CHEBI:24493
alt_id: CHEBI:5655
def: "A heme b that has formula C34H32ClFeN4O4." []
synonym: "hemine" RELATED [IUPAC:]
synonym: "chlorido(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "protohemin" RELATED [JCBN:]
synonym: "chloro(protoporphyrinato)iron(III)" RELATED [JCBN:]
synonym: "Haemin" RELATED [ChEBI:]
synonym: "hemin" EXACT [ChemIDplus:]
synonym: "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:]
synonym: "Hemine" RELATED [KEGG COMPOUND:]
synonym: "C34H32ClFeN4O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTIJJDXEELBZFS-HXFTUNQESA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26355

[Term]
id: CHEBI:60515
name: ferriheme b(1-)
def: "Ferriheme b carrying an overall charge of -1, caused by loss of a proton from each of the two carboxy groups." []
synonym: "ferriheme b" RELATED [UniProt:]
synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGIDWJQWCUJYRY-RGGAHWMASA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26355
relationship: is_conjugate_base_of CHEBI:36144

[Term]
id: CHEBI:28599
name: siroheme
alt_id: CHEBI:9166
alt_id: CHEBI:26690
synonym: "sirohaem" RELATED [COMe:]
synonym: "SIROHEME" EXACT [PDBeChem:]
synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "Siroheme" EXACT [KEGG COMPOUND:]
synonym: "C42H44FeN4O16" RELATED FORMULA [ChEBI:]
synonym: "C42H44FeN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3c(CC(O)=O)c(CCC(O)=O)c4\\C=C5/N=C(/C=C6\\N([Fe]n34)/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]6(C)CC(O)=O)C(CC(O)=O)=C/5CCC(O)=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60052
is_a: CHEBI:30413

[Term]
id: CHEBI:36158
name: metalloprotoporphyrin
def: "A metal--protoporphyrin coordination complex." []
synonym: "metalloprotoporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26361
is_a: CHEBI:25216

[Term]
id: CHEBI:15431
name: magnesium protoporphyrin
alt_id: CHEBI:14552
alt_id: CHEBI:25109
alt_id: CHEBI:14553
alt_id: CHEBI:13378
alt_id: CHEBI:6638
synonym: "PROTOPORPHYRIN IX CONTAINING MG" RELATED [PDBeChem:]
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)" RELATED [JCBN:]
synonym: "Mg(ppIX)" RELATED [ChEBI:]
synonym: "[Mg(ppIX)]" RELATED [IUPAC:]
synonym: "(protoporphyrinato)magnesium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg-protoporphyrin IX" RELATED [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin IX" RELATED [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "C34H32MgN4O4" RELATED FORMULA [ChEBI:]
synonym: "C34H32MgN4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(CCC(O)=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC(O)=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:]
is_a: CHEBI:36158
relationship: is_conjugate_acid_of CHEBI:60492
is_a: CHEBI:25111

[Term]
id: CHEBI:15432
name: magnesium protoporphyrin 13-monomethyl ester
alt_id: CHEBI:6639
alt_id: CHEBI:14554
alt_id: CHEBI:25110
alt_id: CHEBI:14555
alt_id: CHEBI:10794
def: "A magnesium porphyrin that has formula C35H34MgN4O4." []
synonym: "[7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:]
synonym: "Magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "Mg-Protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin IX 13-methyl ester" RELATED [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "C35H34MgN4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CCc1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JHTBRMHXRULRGV-NCCDZXNNSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:60491
is_a: CHEBI:25111

[Term]
id: CHEBI:15433
name: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester
alt_id: CHEBI:29464
alt_id: CHEBI:11323
alt_id: CHEBI:10872
synonym: "[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:]
synonym: "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "13(1)-oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:]
synonym: "C35H32MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC(O)=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
relationship: is_conjugate_acid_of CHEBI:60490

[Term]
id: CHEBI:15434
name: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester
alt_id: CHEBI:10835
alt_id: CHEBI:29463
alt_id: CHEBI:11322
synonym: "[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:]
synonym: "13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:]
synonym: "13(1)-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:]
synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC(O)=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
relationship: is_conjugate_acid_of CHEBI:60489

[Term]
id: CHEBI:28783
name: zinc protoporphyrin
alt_id: CHEBI:10114
alt_id: CHEBI:27366
def: "A metalloprotoporphyrin that has formula C34H32N4O4Zn." []
synonym: "Zn(ppIX)" RELATED [ChEBI:]
synonym: "zinc-protoporphyrin IX" RELATED [ChEBI:]
synonym: "PROTOPORPHYRIN IX CONTAINING ZN" RELATED [PDBeChem:]
synonym: "(protoporphyrinato)zinc(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zinc protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "Zinc protoporphyrin-9" RELATED [KEGG COMPOUND:]
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)" RELATED [JCBN:]
synonym: "[Zn(ppIX)]" RELATED [IUPAC:]
synonym: "C34H32N4O4Zn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Zn]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUTVBRXUIKZACV-RGGAHWMASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36158
is_a: CHEBI:51216

[Term]
id: CHEBI:25111
name: magnesium porphyrin
synonym: "magnesium porphyrins" RELATED [ChEBI:]
is_a: CHEBI:25216
is_a: CHEBI:38251

[Term]
id: CHEBI:51227
name: magnesium octaethylporphyrin
def: "A magnesium porphyrin that has formula C36H44MgN4." []
synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium(II)" RELATED [NIST Chemistry WebBook:]
synonym: "MgOEP" RELATED [ChemIDplus:]
synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium" RELATED [NIST Chemistry WebBook:]
synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H44MgN4" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Mg]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4.Mg/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVLQTHMQVIWHGP-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25111

[Term]
id: CHEBI:51228
name: magnesium tetraphenylporphyrin
def: "A magnesium porphyrin that has formula C44H28MgN4." []
synonym: "magnesium meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:]
synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H28MgN4" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1ccc(cc1)C1=C2C=CC3=[N]2[Mg]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H28N4.Mg/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEHJAWQTIIXDON-DAJBKUBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25111

[Term]
id: CHEBI:60492
name: magnesium protoporphyrin(2-)
def: "The conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3." []
synonym: "Mg-protoporphyrin IX" RELATED [UniProt:]
synonym: "C34H30MgN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:]
is_a: CHEBI:25111
relationship: is_conjugate_base_of CHEBI:15431

[Term]
id: CHEBI:28966
name: chlorophyll
alt_id: CHEBI:3630
alt_id: CHEBI:23161
alt_id: CHEBI:13973
alt_id: CHEBI:3635
synonym: "chlorophyll" EXACT [JCBN:]
synonym: "chlorophylls" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorophyll" EXACT [KEGG COMPOUND:]
synonym: "a chlorophyll" RELATED [UniProt:]
is_a: CHEBI:25111

[Term]
id: CHEBI:38199
name: chlorophyll d
def: "A chlorophyll that has formula C54H70MgN4O6." []
synonym: "chlorophyll d" EXACT [JCBN:]
synonym: "C54H70MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(C)c2\\C=C3/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\\C(=C/c1n2[Mg]n43)\\C(C)=C5CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QXWRYZIMSXOOPY-SKHCYZARSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28966

[Term]
id: CHEBI:38202
name: chlorophyll c1
def: "A chlorophyll that has formula C35H30MgN4O5." []
synonym: "chlorophyll c1" EXACT [JCBN:]
synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(\\C=C\\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGNIJJSSARBJSH-QRKQXEOSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28966

[Term]
id: CHEBI:38203
name: chlorophyll c2
def: "A chlorophyll that has formula C35H28MgN4O5." []
synonym: "chlorophyll c2" EXACT [JCBN:]
synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(\\C=C\\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDRBYWCRXZZVLY-QRKQXEOSSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28966

[Term]
id: CHEBI:61290
name: chlorophyll f
synonym: "[methyl 14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H70MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(C=C)c2\\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\\C=C1/N=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C" RELATED SMILES [ChEBI:]
is_a: CHEBI:28966

[Term]
id: CHEBI:38201
name: bacteriochlorophyll
alt_id: CHEBI:22687
alt_id: CHEBI:2977
def: "Chlorophylls of photosynthetic bacteria." []
synonym: "bacteriochlorophyll" EXACT [JCBN:]
synonym: "bacteriochlorophylls" RELATED [ChEBI:]
synonym: "Bacterio-chlorophylls" RELATED [KEGG COMPOUND:]
is_a: CHEBI:28966

[Term]
id: CHEBI:60197
name: bacteriochlorophyll c
def: "A chlorophyll of photosynthetic bacteria, for example green sulfur bacteria." []
synonym: "BChl c" RELATED [SUBMITTER:]
synonym: "C46H52MgN4O4R2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38201

[Term]
id: CHEBI:30033
name: bacteriochlorophyll a
alt_id: CHEBI:2974
alt_id: CHEBI:22685
def: "A bacteriochlorophyll that has formula C55H74MgN4O6." []
synonym: "bacteriochlorophyll a" EXACT [JCBN:]
synonym: "BACTERIOCHLOROPHYLL A" EXACT [PDBeChem:]
synonym: "[methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2-)-kappa4N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bacterio-chlorophyll a" RELATED [KEGG COMPOUND:]
synonym: "C55H74MgN4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSJXIQQMORJERS-AGGZHOMASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38201
relationship: is_conjugate_acid_of CHEBI:61720

[Term]
id: CHEBI:22686
name: bacteriochlorophyll b
def: "A bacteriochlorophyll that has formula C55H72MgN4O6." []
synonym: "bacteriochlorophyll b" EXACT [JCBN:]
synonym: "C55H72MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C1C(C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13?;/t31-,32-,34?,35+,40+,51-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOOQHEFLQLMYPZ-GXOKMSFHSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38201

[Term]
id: CHEBI:30034
name: (7R,8Z)-bacteriochlorophyll b
alt_id: CHEBI:2975
def: "A bacteriochlorophyll b that has formula C55H72MgN4O6." []
synonym: "(7R,8Z)-bacteriochlorophyll b" EXACT [JCBN:]
synonym: "Bacterio-chlorophyll b" RELATED [KEGG COMPOUND:]
synonym: "C55H72MgN4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C(C)=O)c(C)c6\\C=C7/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=c2n3[Mg]n56)[C@H](C)C/4=C/C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IOOQHEFLQLMYPZ-GNQFORKWSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22686

[Term]
id: CHEBI:18230
name: chlorophyll a
alt_id: CHEBI:23157
alt_id: CHEBI:48807
alt_id: CHEBI:13974
alt_id: CHEBI:3631
synonym: "[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorophyll" RELATED [ChemIDplus:]
synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:]
synonym: "CHLOROPHYLL A" EXACT [PDBeChem:]
synonym: "Chlorophyll a" EXACT [KEGG COMPOUND:]
synonym: "C55H72MgN4O5" RELATED FORMULA [ChEBI:]
synonym: "C55H72MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58416
is_a: CHEBI:28966

[Term]
id: CHEBI:27888
name: chlorophyll b
alt_id: CHEBI:23158
alt_id: CHEBI:3632
alt_id: CHEBI:48802
def: "A chlorophyll that has formula C55H70MgN4O6." []
synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:]
synonym: "chlorophyll b" EXACT [JCBN:]
synonym: "[methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorophyll b" EXACT [KEGG COMPOUND:]
synonym: "CHLOROPHYLL B" EXACT [PDBeChem:]
synonym: "C55H70MgN4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C55H70MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CC)C2=[N+]3C1=Cc1c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]3(n14)n1c(=C2)c(C)c2C(=O)[C@H](C(=O)OC)C6=c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSMUHPMZFPKNMZ-VBYMZDBQSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:61721
is_a: CHEBI:28966

[Term]
id: CHEBI:38206
name: chlorophyllide
alt_id: CHEBI:13975
alt_id: CHEBI:3634
alt_id: CHEBI:23160
def: "Chlorophylls lacking the terpenoid side chain such as phytyl or farnesyl." []
synonym: "chlorophyllides" RELATED [ChEBI:]
synonym: "Chlorophyllid" RELATED [ChEBI:]
synonym: "a chlorophyllide" RELATED [UniProt:]
is_a: CHEBI:28966

[Term]
id: CHEBI:38209
name: chlorophyllide b
def: "A chlorophyllide that has formula C35H32MgN4O6." []
synonym: "Chlorophyllid b" RELATED [ChEBI:]
synonym: "chlorophyllide b" EXACT [JCBN:]
synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1=C(CC)C2=N\\C\\1=C/c1c(C=C)c(C)c3\\C=C4/N=C([C@@H](CCC(O)=O)[C@@H]4C)C4=c5c(C(=O)[C@@H]4C(=O)OC)c(C)c(=C2)n5[Mg]n13" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPDWBRHRBKXUNS-IEEIVXFASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38206
relationship: is_conjugate_acid_of CHEBI:58686

[Term]
id: CHEBI:38259
name: divinyl chlorophyllide a
alt_id: CHEBI:29576
alt_id: CHEBI:14185
def: "A chlorophyllide that has formula C35H32MgN4O5." []
synonym: "{3-[(3S,4S,21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:]
synonym: "{3-[(3S,4S,21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Divinyl chlorophyllide a" EXACT [KEGG COMPOUND:]
synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQLDSMIBDORHSF-NYABAGMLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58688
is_a: CHEBI:38206

[Term]
id: CHEBI:48396
name: 7(1)-hydroxychlorophyllide a
def: "A chlorophyllide that has formula C35H34MgN4O6." []
synonym: "[3-{(3S,4S,21R)-9-ethenyl-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-21-[(methyloxy)carbonyl]-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)}propanoato(2-)]magnesium" RELATED [IUPAC:]
synonym: "C35H34MgN4O6" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CO)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCWXXDQFRHDXNM-IEEIVXFASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38206
relationship: is_conjugate_acid_of CHEBI:58741

[Term]
id: CHEBI:16900
name: chlorophyllide a
alt_id: CHEBI:23159
alt_id: CHEBI:13976
alt_id: CHEBI:13977
alt_id: CHEBI:3633
def: "A chlorophyllide that has formula C35H34MgN4O5." []
synonym: "Chlorophyllid a" RELATED [ChEBI:]
synonym: "Chlorophyllide a" EXACT [KEGG COMPOUND:]
synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANWUQYTXRXCEMZ-NYABAGMLSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57942
is_a: CHEBI:38206

[Term]
id: CHEBI:26354
name: protochlorophyllides
is_a: CHEBI:38206

[Term]
id: CHEBI:30619
name: 2,4-divinyl protochlorophyllide a
alt_id: CHEBI:29578
alt_id: CHEBI:19362
alt_id: CHEBI:14186
def: "A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions." []
synonym: "{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg-2,4-Divinylpheoporphyrin" RELATED [ChemIDplus:]
synonym: "Divinyl protochlorophyllide" RELATED [ChemIDplus:]
synonym: "2,4-Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:]
synonym: "Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:]
synonym: "Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester" RELATED [KEGG COMPOUND:]
synonym: "C35H30MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXBIPIDDNARELO-KKNVGXODSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58632
is_a: CHEBI:26354

[Term]
id: CHEBI:25415
name: monovinyl protochlorophyllide a
is_a: CHEBI:26354

[Term]
id: CHEBI:25416
name: monovinyl protochlorophyllide b
is_a: CHEBI:26354

[Term]
id: CHEBI:16673
name: protochlorophyllide
alt_id: CHEBI:14956
alt_id: CHEBI:8587
alt_id: CHEBI:26353
def: "An analogue of chlorophyll that lacks the phytol side-chain. The parent of the protochlorophyllide class." []
synonym: "protochlorophyllide a" RELATED [ChemIDplus:]
synonym: "{3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "{3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:]
synonym: "Protochlorophyllide" EXACT [KEGG COMPOUND:]
synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(CCC(O)=O)=C/5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBPCOMNNISRCTC-KKNVGXODSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57855
is_a: CHEBI:26354

[Term]
id: CHEBI:51216
name: zinc porphyrin
synonym: "Zn porphyrins" RELATED [ChEBI:]
synonym: "zinc porphyrins" RELATED [ChEBI:]
is_a: CHEBI:25216
is_a: CHEBI:51219

[Term]
id: CHEBI:51215
name: zinc octaethylporphyrin
def: "A zinc porphyrin that has formula C36H44N4Zn." []
synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine zinc(II)" RELATED [NIST Chemistry WebBook:]
synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H44N4Zn" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Zn]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVUVWOLOUOYXOI-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51216

[Term]
id: CHEBI:51220
name: zinc tetramesitylporphyrin
def: "A zinc porphyrin that has formula C56H52N4Zn." []
synonym: "[5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "C56H52N4Zn" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(c(C)c1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1c(C)cc(C)cc1C)=C1C=CC(C(c5c(C)cc(C)cc5C)=c5ccc(=C3c3c(C)cc(C)cc3C)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVBBVBUMPPXULW-XYIYAAJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51216

[Term]
id: CHEBI:51221
name: zinc tetraphenylporphyrin
def: "A zinc porphyrin that has formula C44H28N4Zn." []
synonym: "(5,10,15,20-tetraphenylporphyrinato)zinc" RELATED [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N(21),N(22),N(23),N(24))zinc" RELATED [ChemIDplus:]
synonym: "tetraphenylporphinatozinc(II)" RELATED [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kappaN(21),kappaN(22),kappaN(23),kappaN(24))zinc" RELATED [ChemIDplus:]
synonym: "zinc meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:]
synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylporphyrin zinc complex" RELATED [NIST Chemistry WebBook:]
synonym: "tetraphenylporphyrinzinc(II)" RELATED [NIST Chemistry WebBook:]
synonym: "5,10,15,20-tetraphenyl-21H,23H-porphine zinc" RELATED [NIST Chemistry WebBook:]
synonym: "C44H28N4Zn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPVVGUHKLPZAEN-DAJBKUBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51216

[Term]
id: CHEBI:52200
name: palladium porphyrin
synonym: "palladium porphyrins" RELATED [ChEBI:]
is_a: CHEBI:25216

[Term]
id: CHEBI:52199
name: palladium(II) octaethylporphyrinketone
def: "A palladium porphyrin that has formula C36H44N4OPd." []
synonym: "(3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-one-kappa(4)N(21),N(22),N(23),N(24))palladium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PdOEPK" RELATED [ChEBI:]
synonym: "C36H44N4OPd" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pd]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H45N4O.Pd/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPIOVSWGZKCUKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52200

[Term]
id: CHEBI:52201
name: palladium(II) meso-tetraphenyl-tetrabenzoporphyrin
synonym: "PdTPTBP" RELATED [ChEBI:]
synonym: "C60H36N4Pd" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52200

[Term]
id: CHEBI:52202
name: palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin
def: "A palladium porphyrin that has formula C44H8F20N4Pd." []
synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrin-kappa(4)N(21),N(22),N(23),N(24)]palladium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PdTFPP" RELATED [ChEBI:]
synonym: "C44H8F20N4Pd" RELATED FORMULA [ChEBI:]
synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H8F20N4.Pd/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GRRRJZUTYPIXFO-HQJDZOCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52200

[Term]
id: CHEBI:52244
name: platinum porphyrin
synonym: "platinum porphyrins" RELATED [ChEBI:]
is_a: CHEBI:25216

[Term]
id: CHEBI:52243
name: platinum(II) octaethylporphyrin
def: "A platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." []
synonym: "PtOEP" RELATED [ChEBI:]
synonym: "(2,3,7,8,12,13,17,18-octaethylporphyrinato-kappa(4)N(21),N(22),N(23),N(24))platinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H44N4Pt" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WAODGUVBNLMTSF-XTPDIVBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52244

[Term]
id: CHEBI:52246
name: platinum(II) octaethylporphyrin ketone
def: "A platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." []
synonym: "PtOEPK" RELATED [ChEBI:]
synonym: "[3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-onato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H44N4OPt" RELATED FORMULA [ChEBI:]
synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pt]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H45N4O.Pt/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKPOGYJJFLIBKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52244

[Term]
id: CHEBI:52247
name: platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin
def: "A platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions." []
synonym: "PtTFPP" RELATED [ChEBI:]
synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrinato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Platinum(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)-porphyrin" RELATED [ChEBI:]
synonym: "C44H8F20N4Pt" RELATED FORMULA [ChEBI:]
synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXKPMKLTIJUTAM-HQJDZOCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52244

[Term]
id: CHEBI:3791
name: cobalt-precorrin-3
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt-precorrin 3" RELATED [KEGG COMPOUND:]
synonym: "C43H48CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C43H48CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C2\\N=C(\\C=C3/N4[Co]n5c(CC6=C(CCC(O)=O)C(CC(O)=O)C(/C=C4/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)=N6)c(CCC(O)=O)c(CC(O)=O)c15)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25216
relationship: is_conjugate_acid_of CHEBI:60060

[Term]
id: CHEBI:52491
name: cobalt-sirohydrochlorin
synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H44CoN4O16" RELATED FORMULA [ChEBI:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N\\C1=C/c1c(CC(O)=O)c(CCC(O)=O)c3\\C=C4/N=C(/C=C5/[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)\\C(=C\\2)N5[Co]n13)C(CC(O)=O)=C/4CCC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25216
relationship: is_conjugate_acid_of CHEBI:60049

[Term]
id: CHEBI:60454
name: Fe-coproporphyrin III
def: "A metalloporphyrin consisting of coproporphyrin III with a central iron atom." []
synonym: "iron-coproporphyrin III" RELATED [SUBMITTER:]
synonym: "[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24))tetrapropanoato(2-)]iron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H36FeN4O8" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXDINBXHOHHTMY-RGGAHWMASA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25216

[Term]
id: CHEBI:62804
name: metallochlorin
is_a: CHEBI:25216

[Term]
id: CHEBI:26361
name: protoporphyrins
is_a: CHEBI:26214

[Term]
id: CHEBI:15430
name: protoporphyrin
alt_id: CHEBI:26358
alt_id: CHEBI:14959
alt_id: CHEBI:14960
alt_id: CHEBI:8592
alt_id: CHEBI:14961
def: "A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins." []
synonym: "H2ppIX" RELATED [IUPAC:]
synonym: "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:]
synonym: "PROTOPORPHYRIN IX" RELATED [PDBeChem:]
synonym: "Kammerer's prophyrin" RELATED [NIST Chemistry WebBook:]
synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ooporphyrin" RELATED [ChemIDplus:]
synonym: "3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid" RELATED [HMDB:]
synonym: "Protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "Protoporphyrin IX" RELATED [KEGG COMPOUND:]
synonym: "Porphyrinogen IX" RELATED [KEGG COMPOUND:]
synonym: "C34H34N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36159
relationship: is_conjugate_acid_of CHEBI:57306
is_a: CHEBI:26361

[Term]
id: CHEBI:36159
name: protoporphyrinate
def: "A protoporphyrin that has formula C34H32N4O4." []
synonym: "protoporphyrinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ppIX(2-)" RELATED [ChEBI:]
synonym: "protoporphyrinate IX" RELATED [IUPAC:]
synonym: "ppIX" RELATED [IUPAC:]
synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRFMATRBBQRQBM-UJJXFSCMSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26361
relationship: is_conjugate_base_of CHEBI:15430

[Term]
id: CHEBI:27259
name: uroporphyrin
is_a: CHEBI:26214

[Term]
id: CHEBI:27484
name: uroporphyrin I
alt_id: CHEBI:9902
alt_id: CHEBI:27254
def: "An uroporphyrin that has formula C40H38N4O16." []
synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:]
synonym: "Uroporphyrin I" EXACT [KEGG COMPOUND:]
synonym: "2,7,12,17-porphinetetrapropionic acid" RELATED [ChEBI:]
synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAFUFNRZWDWXJP-JRHDEHKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27259

[Term]
id: CHEBI:15436
name: uroporphyrin III
alt_id: CHEBI:15299
alt_id: CHEBI:9903
alt_id: CHEBI:27255
def: "An uroporphyrin that has formula C40H38N4O16." []
synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:]
synonym: "uroporphyrin III" EXACT [UniProt:]
synonym: "Uroporphyrin III" EXACT [KEGG COMPOUND:]
synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZVFNUAIRVUCEW-UJJXFSCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27259

[Term]
id: CHEBI:36178
name: cytoporphyrins
is_a: CHEBI:26214

[Term]
id: CHEBI:36177
name: cytoporphyrin
def: "A cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins." []
synonym: "3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-7,12,17-trimethyl-13-vinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:]
synonym: "7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "porphyrin a" RELATED [ChemIDplus:]
synonym: "cytoporphyrin" EXACT [JCBN:]
synonym: "C49H58N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEKBVRFTJDBKQF-OCDAXXDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36178
relationship: is_conjugate_acid_of CHEBI:36179

[Term]
id: CHEBI:36179
name: cytoporphyrinate
synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCFNIJCXPGJZSN-OCDAXXDCSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36178
relationship: is_conjugate_base_of CHEBI:36177

[Term]
id: CHEBI:52178
name: haloporphyrin
def: "A substituted porphyrin compound containing one or more halogen atoms." []
synonym: "haloporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52180
name: bromoporphyrin
def: "A substituted porphyrin compound containing one or more bromine atoms." []
synonym: "bromoporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52178
is_a: CHEBI:37141

[Term]
id: CHEBI:52181
name: beta-bromoporphyrin
def: "A porphyrin compound substituted with one or more bromine atoms bonded to a pyrrole group of the porphyrin ring." []
synonym: "beta-bromoporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52180
is_a: CHEBI:52187

[Term]
id: CHEBI:52184
name: 2-bromoporphyrin
def: "A beta-bromoporphyrin that has formula C20H13BrN4." []
synonym: "2-bromoporphine" RELATED [ChEBI:]
synonym: "2-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:]
synonym: "Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H13BrN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKBYNQIRLPVVIC-ZFGIDIDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52181

[Term]
id: CHEBI:52182
name: meso-bromoporphyrin
def: "A porphyrin compound substituted with one or more bromine atoms bonded to a methine group of the porphyrin ring." []
synonym: "meso-bromoporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52180
is_a: CHEBI:52188

[Term]
id: CHEBI:52189
name: 10-bromoporphyrin
def: "A meso-bromoporphyrin that has formula C20H13BrN4." []
synonym: "10-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-bromoporphine" RELATED [ChemIDplus:]
synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:]
synonym: "Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H13BrN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIRQBMOOWFCVRG-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52182

[Term]
id: CHEBI:52541
name: chloroporphyrin
def: "A substituted porphyrin compound containing one or more chlorine atoms." []
synonym: "chloroporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52178

[Term]
id: CHEBI:52542
name: 5-chloroporphyrin
def: "A chloroporphyrin that has formula C20H13ClN4." []
synonym: "5-chloroporphine" RELATED [ChEBI:]
synonym: "5-chloroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H13ClN4" RELATED FORMULA [ChEBI:]
synonym: "Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H13ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFJQUYQMFBCTOM-DRCNEUIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52541
is_a: CHEBI:52188

[Term]
id: CHEBI:52183
name: octaethylporphyrin
def: "A porphyrin that has formula C36H46N4." []
synonym: "2,3,7,8,12,13,17,18-octaethylporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octaethylporphyrine" RELATED [ChEBI:]
synonym: "C36H46N4" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCIIFBHDBOCSAF-MUZKIALCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52187
name: beta-substituted porphyrin
def: "A porphyrin compound which is substituted via the pyrrole groups in the porphyrin ring." []
synonym: "beta-substituted porphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52537
name: beta-formylporphyrin
def: "A porphyrin compound substituted with one or more formyl groups bonded to a pyrrole group of the porphyrin ring." []
synonym: "beta-formylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52536
is_a: CHEBI:52187

[Term]
id: CHEBI:52558
name: 2-formylporphyrin
def: "A beta-formylporphyrin that has formula C21H14N4O." []
synonym: "porphyrin-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-formylporphine" RELATED [ChEBI:]
synonym: "C21H14N4O" RELATED FORMULA [ChEBI:]
synonym: "O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N4O/c26-12-13-7-20-10-18-4-3-16(23-18)8-14-1-2-15(22-14)9-17-5-6-19(24-17)11-21(13)25-20/h1-12,22,25H/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANAVQYSJOUMZRI-YLHWRNOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52537

[Term]
id: CHEBI:60652
name: porfimer
def: "The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2." []
synonym: "dihematoporphyrin ether" RELATED [ChemIDplus:]
is_a: CHEBI:52187
relationship: is_conjugate_acid_of CHEBI:60774

[Term]
id: CHEBI:52188
name: meso-substituted porphyrin
def: "A porphyrin compound which is substituted via the methine groups in the porphyrin ring." []
synonym: "meso-substituted porphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52277
name: tetrakis(o-aminophenyl)porphyrin
def: "A meso-substituted porphyrin that has formula C44H34N8." []
synonym: "2,2',2'',2'''-porphyrin-5,10,15,20-tetrayltetraaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-tetrakis(o-aminophenyl)porphyrin" RELATED [ChEBI:]
synonym: "C44H34N8" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDJUBNCEVCSIAV-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52188

[Term]
id: CHEBI:52278
name: tetramesitylporphyrin
def: "A meso-substituted porphyrin that has formula C56H54N4." []
synonym: "meso-tetra(2,4,6-trimethylphenyl)porphyrin" RELATED [ChEBI:]
synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine" RELATED [ChEBI:]
synonym: "C56H54N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2c(C)cc(C)cc2C)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBIOUJDBIXSYJT-RNWYWIMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52188

[Term]
id: CHEBI:52279
name: tetraphenylporphyrin
def: "A phenylporphyrin that has formula C44H30N4." []
synonym: "meso-Tetraphenylporphine" RELATED [ChemIDplus:]
synonym: "5,10,15,20-tetraphenylporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "TPP" RELATED [ChEBI:]
synonym: "C44H30N4" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNHJECZULSZAQK-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52188
is_a: CHEBI:52539

[Term]
id: CHEBI:52548
name: 5-formylporphyrin
def: "A formylporphyrin that has formula C21H14N4O." []
synonym: "porphyrin-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-formylporphine" RELATED [ChEBI:]
synonym: "C21H14N4O" RELATED FORMULA [ChEBI:]
synonym: "O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N4O/c26-12-19-20-7-5-17(24-20)10-15-3-1-13(22-15)9-14-2-4-16(23-14)11-18-6-8-21(19)25-18/h1-12,22,25H/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,20-19-,21-19-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSHLPLIUZBOAGV-UPBRHRMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52536
is_a: CHEBI:52188

[Term]
id: CHEBI:52212
name: diporphyrin
def: "A compound containing two porphyrin rings." []
synonym: "biporphyrins" RELATED [ChEBI:]
synonym: "diporphyrins" RELATED [ChEBI:]
synonym: "biporphyrin" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52213
name: beta-beta-diporphyrin
def: "A compound consisting of a porphyrin ring bonded via one of its pyrrole groups to a pyrrole group on a second porphyrin ring." []
synonym: "beta-beta-biporphyrins" RELATED [ChEBI:]
synonym: "beta-beta-linked porphyrin" RELATED [ChEBI:]
synonym: "beta-beta-linked porphyrins" RELATED [ChEBI:]
synonym: "beta-beta biporphyrin" RELATED [ChEBI:]
synonym: "beta-beta diporphyrins" RELATED [ChEBI:]
is_a: CHEBI:52212

[Term]
id: CHEBI:52543
name: 2,2'-biporphyrin
def: "A beta-beta-diporphyrin that has formula C40H26N8." []
synonym: "2,12'-biporphine" RELATED [ChEBI:]
synonym: "2,12'-biporphyrin" RELATED [ChEBI:]
synonym: "2,2'-biporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H26N8" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H26N8/c1-3-25-15-29-9-11-33(45-29)21-39-37(19-35(47-39)17-31-7-5-27(43-31)13-23(1)41-25)38-20-36-18-32-8-6-28(44-32)14-24-2-4-26(42-24)16-30-10-12-34(46-30)22-40(38)48-36/h1-22,41-42,47-48H/b23-13-,24-14-,25-15-,26-16-,27-13-,28-14-,29-15-,30-16-,31-17-,32-18-,33-21-,34-22-,35-17-,36-18-,39-21-,40-22-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKRCDHXXHGBZOW-RQLZAZMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52213

[Term]
id: CHEBI:52532
name: meso-meso-diporphyrin
def: "A compound consisting of a porphyrin ring bonded via one of its methine groups to a methylene group on a second porphyrin ring." []
synonym: "meso-meso-diporphyrins" RELATED [ChEBI:]
synonym: "meso-meso biporphyrins" RELATED [ChEBI:]
synonym: "meso-meso biporphyrin" RELATED [ChEBI:]
synonym: "meso-meso-linked porphyrins" RELATED [ChEBI:]
synonym: "meso-meso-linked porphyrin" RELATED [ChEBI:]
is_a: CHEBI:52212

[Term]
id: CHEBI:52545
name: 5,5'-biporphyrin
def: "A meso-meso-diporphyrin that has formula C40H26N8." []
synonym: "10,20'-biporphine" RELATED [ChEBI:]
synonym: "5,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,20'-biporphyrin" RELATED [ChEBI:]
synonym: "C40H26N8" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H26N8/c1-5-27-19-31-9-13-35(45-31)39(36-14-10-32(46-36)20-28-6-2-24(42-28)17-23(1)41-27)40-37-15-11-33(47-37)21-29-7-3-25(43-29)18-26-4-8-30(44-26)22-34-12-16-38(40)48-34/h1-22,41,43,46,48H/b23-17-,24-17-,25-18-,26-18-,27-19-,28-20-,29-21-,30-22-,31-19-,32-20-,33-21-,34-22-,39-35+,39-36+,40-37+,40-38+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFNAZWVAQCIMFH-NNOJRWIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52532

[Term]
id: CHEBI:52544
name: 2,5'-biporphyrin
def: "A diporphyrin that has formula C40H26N8." []
synonym: "2,20'-biporphine" RELATED [ChEBI:]
synonym: "2,20'-biporphyrin" RELATED [ChEBI:]
synonym: "2,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5'-biporphine" RELATED [ChEBI:]
synonym: "C40H26N8" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H26N8/c1-2-26-17-28-9-10-34(45-28)22-39-36(21-35(48-39)20-31-8-7-27(44-31)16-23(1)41-26)40-37-13-11-32(46-37)18-29-5-3-24(42-29)15-25-4-6-30(43-25)19-33-12-14-38(40)47-33/h1-22,41-42,47-48H/b23-16-,24-15-,25-15-,26-17-,27-16-,28-17-,29-18-,30-19-,31-20-,32-18-,33-19-,34-22-,35-20-,39-22-,40-37-,40-38-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVWKJVIYUMMXQX-ITSBINMUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52212

[Term]
id: CHEBI:52533
name: 5,10,15-trisubstituted porphyrin
def: "A porphyrin compound substituted at three of the four methine groups of the porphyrin ring." []
synonym: "5,10,15-trisubstituted porphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52546
name: 5,10,15-trihydroxyporphyrin
def: "A 5,10,15-trisubstituted porphyrin that has formula C20H14N4O3." []
synonym: "5,10,15-trihydroxyporphine" RELATED [ChEBI:]
synonym: "porphyrin-5,10,15-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-9,21,24-27H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJAFHDHFNAMRLY-DZSIWSQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52533

[Term]
id: CHEBI:52534
name: 5,15-disubstituted porphyrin
def: "A porphyrin compound substituted on opposing methine groups of the porphyrin ring." []
synonym: "5,15-disubstituted porphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52547
name: 5,15-dihydroxyporphyrin
def: "A 5,15-disubstituted porphyrin that has formula C20H14N4O2." []
synonym: "5,15-dihydroxyporphine" RELATED [ChEBI:]
synonym: "porphyrin-5,15-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H14N4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2ccc(cc3ccc([nH]3)c(O)c3ccc(cc4ccc1[nH]4)n3)n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14N4O2/c25-19-15-5-1-11(21-15)9-12-2-6-17(22-12)20(26)18-8-4-14(24-18)10-13-3-7-16(19)23-13/h1-10,21,24-26H/b11-9-,12-9-,13-10-,14-10-,19-15+,19-16+,20-17+,20-18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHNOFPUVHHXYNE-MCPZTIHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52534

[Term]
id: CHEBI:52535
name: dihydroporphyrin
def: "A porphyrin compound containing a porphyrin ring with one double bond fewer than in porphyrin itself." []
synonym: "dihydroporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:33910
name: chlorins
def: "Dihydroporphyrin compounds where saturated carbon atoms are located at the nonfused carbon atoms of one of the pyrrole rings." []
synonym: "chlorins" EXACT [JCBN:]
is_a: CHEBI:52535

[Term]
id: CHEBI:9437
name: temoporfin
def: "A chlorin that has formula C44H32N4O4." []
synonym: "2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin" RELATED [Patent:]
synonym: "Temoporfin" EXACT [KEGG COMPOUND:]
synonym: "3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" RELATED [ChemIDplus:]
synonym: "m-THPC" RELATED [Patent:]
synonym: "meso-tetrahydroxyphenylchlorin" RELATED [ChemIDplus:]
synonym: "Foscan" RELATED [KEGG COMPOUND:]
synonym: "3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol" RELATED [ChemIDplus:]
synonym: "3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H32N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYPFDBRUNKHDGX-LWQDQPMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33910

[Term]
id: CHEBI:52536
name: formylporphyrin
def: "A porphyrin compound substituted with one or more formyl groups." []
synonym: "formylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52538
name: isoporphyrin
def: "A compound which is a tautomer of porphyrin containing a saturated meso carbon atom." []
synonym: "isoporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52560
name: phlorin
def: "An isoporphyrin that has formula C20H16N4." []
synonym: "5,22-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H16N4" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(\\C=C3\\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\\3)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-11,21,23-24H,12H2/b13-9-,14-10-,17-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQDRAVRWQIIASA-VZPOTTSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52538

[Term]
id: CHEBI:52539
name: phenylporphyrin
def: "A porphyrin compound substituted with one or more phenyl groups." []
synonym: "phenylporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52540
name: triporphyrin
def: "A compound containing three porphyrin rings." []
synonym: "triporphyrins" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52563
name: 5,5':15',5''-terporphyrin
def: "A triporphyrin that has formula C60H38N12." []
synonym: "20,10',20',10''-triporphyrin" RELATED [ChEBI:]
synonym: "5,5':15',5''-terporphine" RELATED [ChEBI:]
synonym: "5,5':15',5''-terporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H38N12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H38N12/c1-5-37-27-41-9-17-49(65-41)57(50-18-10-42(66-50)28-38-6-2-34(62-38)25-33(1)61-37)59-53-21-13-45(69-53)31-47-15-23-55(71-47)60(56-24-16-48(72-56)32-46-14-22-54(59)70-46)58-51-19-11-43(67-51)29-39-7-3-35(63-39)26-36-4-8-40(64-36)30-44-12-20-52(58)68-44/h1-32,61,63,66,68-69,72H/b33-25-,34-25-,35-26-,36-26-,37-27-,38-28-,39-29-,40-30-,41-27-,42-28-,43-29-,44-30-,45-31-,46-32-,47-31-,48-32-,57-49+,57-50+,58-51+,58-52+,59-53+,59-54+,60-55+,60-56+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFVJBQGBBZTRQL-FFRXQIMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52540

[Term]
id: CHEBI:52581
name: bacteriochlorins
def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two diagonally opposite pyrrole rings." []
synonym: "bacteriochlorin" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52582
name: isobacteriochlorins
def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two adjacent pyrrole rings." []
synonym: "isobacteriochlorin" RELATED [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:18023
name: sirohydrochlorin
alt_id: CHEBI:9167
alt_id: CHEBI:15090
alt_id: CHEBI:26691
def: "An isobacteriochlorin that has formula C42H46N4O16." []
synonym: "sirohydrochlorin" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:]
synonym: "Sirohydrochlorin" EXACT [KEGG COMPOUND:]
synonym: "C42H46N4O16" RELATED FORMULA [ChEBI:]
synonym: "C42H46N4O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWIZRXMMFRBUML-AHGFGAHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52582
relationship: is_conjugate_acid_of CHEBI:58351

[Term]
id: CHEBI:59559
name: mesoporphyrins
is_a: CHEBI:26214

[Term]
id: CHEBI:44085
name: N-methylmesoporphyrin
def: "A mesoporphyrin with an N-methyl substituent at the 22-position." []
synonym: "3,3'-(8,13-diethyl-3,7,12,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H40N4O4" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)n3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNWHQWMCLCANDI-YIYRCNGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59559

[Term]
id: CHEBI:36321
name: porphyrinogens
def: "Hexahydroporphyrins in which the nitrogen atoms and four meso positions are saturated." []
synonym: "porphyrinogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "calix[4]pyrroles" RELATED [ChEBI:]
is_a: CHEBI:51389
is_a: CHEBI:26214

[Term]
id: CHEBI:15435
name: protoporphyrinogen
alt_id: CHEBI:14962
alt_id: CHEBI:26359
alt_id: CHEBI:26360
alt_id: CHEBI:8593
def: "A porphyrinogen that has formula C34H40N4O4." []
synonym: "7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid" RELATED [JCBN:]
synonym: "Protoporphyrinogen IX" RELATED [KEGG COMPOUND:]
synonym: "C34H40N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHSGPDMIQQYNAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57307
is_a: CHEBI:36321

[Term]
id: CHEBI:51701
name: meso-octamethylporphyrinogen
def: "A porphyrinogen that has formula C28H36N4." []
synonym: "5,5,10,10,15,15,20,20-octamethyl-5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-octamethylcalix[4]pyrrole" RELATED [ChEBI:]
synonym: "C28H36N4" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XZCHDFOYWDLFEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36321

[Term]
id: CHEBI:36311
name: corphinoid
is_a: CHEBI:36309

[Term]
id: CHEBI:26904
name: tetrahydrocorphin
is_a: CHEBI:36311
is_a: CHEBI:25519

[Term]
id: CHEBI:33909
name: metallotetrapyrrole
synonym: "metallotetrapyrroles" RELATED [ChEBI:]
synonym: "metal-tetrapyrrole" RELATED [ChEBI:]
synonym: "metal-tetrapyrrole complex" RELATED [ChEBI:]
is_a: CHEBI:36309

[Term]
id: CHEBI:25519
name: nickel tetrapyrrole
synonym: "nickel-tetrapyrroles" RELATED [ChEBI:]
synonym: "nickel-tetrapyrrole coenzymes" RELATED [ChEBI:]
is_a: CHEBI:33909

[Term]
id: CHEBI:28265
name: coenzyme F430
alt_id: CHEBI:49592
alt_id: CHEBI:23352
alt_id: CHEBI:3808
def: "A nickel tetrapyrrole that has formula C42H51N6NiO13." []
synonym: "coenzyme F430" EXACT [UniProt:]
synonym: "Factor F430" RELATED [ChemIDplus:]
synonym: "F(430)" RELATED [ChemIDplus:]
synonym: "FACTOR 430" RELATED [PDBeChem:]
synonym: "Coenzyme F430" EXACT [KEGG COMPOUND:]
synonym: "C42H51N6NiO13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC3=N[C@@]([H])(C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(O)=O)C(\\C=C4\\[C@@H](CC(O)=O)[C@H](CCC(O)=O)\\C(N4[Ni])=C4C(=O)CC[C@@]([H])([C@@H]1CC(O)=O)C/4=N2)=N5)[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CSIZETLYBMWYQA-SXMZNAGASA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25519
relationship: is_conjugate_acid_of CHEBI:60540

[Term]
id: CHEBI:38251
name: magnesium tetrapyrrole
synonym: "magnesium tetrapyrroles" RELATED [ChEBI:]
is_a: CHEBI:33909
is_a: CHEBI:33976

[Term]
id: CHEBI:51229
name: magnesium phthalocyanine
def: "A magnesium tetrapyrrole that has formula C32H16MgN8." []
synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-N(29),N(30),N(31),N(32))magnesium" RELATED [ChemIDplus:]
synonym: "(phthalocyaninato(2-))magnesium" RELATED [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-kappaN(29),kappaN(30),kappaN(31),kappaN(32))magnesium" RELATED [ChemIDplus:]
synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H16MgN8" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Mg]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIQREIWCURIAMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38251
is_a: CHEBI:51585

[Term]
id: CHEBI:51219
name: zinc tetrapyrrole
synonym: "zinc tetrapyrroles" RELATED [ChEBI:]
is_a: CHEBI:33909
is_a: CHEBI:36566

[Term]
id: CHEBI:51218
name: zinc phthalocyanine
def: "A zinc tetrapyrrole that has formula C32H16N8Zn." []
synonym: "ciaftalan zinc" RELATED INN [NIST Chemistry WebBook:]
synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciaftalan zinc" RELATED INN [ChEBI:]
synonym: "phthalocyanine zinc" RELATED [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(phthalocyaninato(2-)-N(29),N(30),N(31),N(32))zinc" RELATED [ChemIDplus:]
synonym: "ciaftalanum zincum" RELATED INN [ChEBI:]
synonym: "ciaftalane zinc" RELATED INN [ChEBI:]
synonym: "C32H16N8Zn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Zn]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PODBBOVVOGJETB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51219
is_a: CHEBI:51585

[Term]
id: CHEBI:51584
name: metallophthalocyanines
is_a: CHEBI:51580
is_a: CHEBI:33909

[Term]
id: CHEBI:51585
name: metallophthalocyanine
synonym: "Metall-Phthalocyanin" RELATED [ChEBI:]
synonym: "c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5*44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31" RELATED SMILES [ChEBI:]
is_a: CHEBI:51584

[Term]
id: CHEBI:38252
name: phorbines
is_a: CHEBI:36309

[Term]
id: CHEBI:38250
name: phorbine
def: "A cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines." []
synonym: "phorbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(1),2(2),17,18-tetrahydrocyclopenta[at]porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H18N4" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H18N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h2-5,9-12,23,26H,1,6-8H2/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFVPUXOTXTUDQH-OQMXFDLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38252

[Term]
id: CHEBI:38253
name: pheofarnesin
is_a: CHEBI:38252

[Term]
id: CHEBI:8108
name: pheophytin
synonym: "pheophytin" EXACT [JCBN:]
synonym: "pheophytins" RELATED [ChEBI:]
synonym: "Phaeophytin" RELATED [ChEBI:]
synonym: "Pheophytins" RELATED [KEGG COMPOUND:]
synonym: "C56H76N4O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:38252

[Term]
id: CHEBI:44898
name: pheophytin a
alt_id: CHEBI:38255
alt_id: CHEBI:44895
def: "A pheophytin that has formula C55H74N4O5." []
synonym: "methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:]
synonym: "phaeophytin a" RELATED [COMe:]
synonym: "Phaeophytin-a" RELATED [ChEBI:]
synonym: "pheophytin a" EXACT [JCBN:]
synonym: "PHEOPHYTIN A" EXACT [PDBeChem:]
synonym: "C55H74N4O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQIKWXUXPNUNDV-RCBXBCQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8108

[Term]
id: CHEBI:38256
name: pheophytin b
def: "A pheophytin that has formula C55H72N4O6." []
synonym: "pheophytin b" EXACT [JCBN:]
synonym: "Phaeophytin b" RELATED [ChEBI:]
synonym: "Phaeophytin-b" RELATED [ChEBI:]
synonym: "methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:]
synonym: "C55H72N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQGOYEJYAYJFTL-LCEKIETQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8108

[Term]
id: CHEBI:38254
name: pheophorbide
synonym: "pheophorbides" RELATED [ChEBI:]
synonym: "pheophorbide" EXACT [JCBN:]
synonym: "Phaeophorbid" RELATED [ChEBI:]
is_a: CHEBI:38252

[Term]
id: CHEBI:38257
name: pheophorbide a
def: "A pheophorbide that has formula C35H36N4O5." []
synonym: "Phaeophorbid a" RELATED [ChEBI:]
synonym: "pheophorbide a" EXACT [JCBN:]
synonym: "(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:]
synonym: "Phaeophorbid-a" RELATED [ChEBI:]
synonym: "C35H36N4O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSFSLUUZQIAOOX-QEWKCGBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38254
relationship: is_conjugate_acid_of CHEBI:58687

[Term]
id: CHEBI:38258
name: pheophorbide b
def: "A pheophorbide that has formula C35H34N4O6." []
synonym: "Phaeophorbid-b" RELATED [ChEBI:]
synonym: "3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:]
synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:]
synonym: "(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid" RELATED [ChemIDplus:]
synonym: "pheophorbide b" EXACT [JCBN:]
synonym: "(2(2)R,17S,18S)-7-ethyl-8-formyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,13,17-trimethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phaeophorbid b" RELATED [ChEBI:]
synonym: "C35H34N4O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PROPHBCDMQAJMH-HSJXTSEBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38254

[Term]
id: CHEBI:48398
name: pyropheophorbide a
def: "A pheophorbide that has formula C33H34N4O3." []
synonym: "(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:]
synonym: "3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:]
synonym: "C33H34N4O3" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEGUQQKIFBYXLG-CDIXLCFRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38254
relationship: is_conjugate_acid_of CHEBI:58742

[Term]
id: CHEBI:48399
name: 13(2)-carboxypyropheophorbide a
def: "A pheophorbide that has formula C34H34N4O5." []
synonym: "(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid" RELATED [IUPAC:]
synonym: "C34H34N4O5" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSGTVFFMFUJNOZ-NFFVJZDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38254
relationship: is_conjugate_acid_of CHEBI:58743

[Term]
id: CHEBI:51580
name: phthalocyanines
def: "Compounds containing a phthalocyanine skeleton." []
synonym: "ftalocianinas" RELATED [ChEBI:]
synonym: "Phthalocyanine" RELATED [ChEBI:]
synonym: "Phthalozyanine" RELATED [ChEBI:]
is_a: CHEBI:36309

[Term]
id: CHEBI:60411
name: bacteriopheophytin
def: "A cyclic tetrapyrrole comprising any bacteriochlorophyll molecule with two hydrogen atoms replacing the magnesium centre." []
synonym: "BPh" RELATED [SUBMITTER:]
synonym: "bacteriopheophytins" RELATED [ChEBI:]
is_a: CHEBI:36309

[Term]
id: CHEBI:41213
name: bacteriopheophytin a
def: "A bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre." []
synonym: "Bacteriopheophytin" RELATED [ChemIDplus:]
synonym: "bacteriopheophytin a" EXACT [UniProt:]
synonym: "methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C55H76N4O6" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWOZSBGNAHVCKG-SZQBJALDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60411

[Term]
id: CHEBI:61120
name: nucleobase-containing molecular entity
def: "Any compound that has a nucleobase as a part." []
synonym: "nucleobase-containing compound" RELATED [SUBMITTER:]
synonym: "nucleobase-containing compounds" RELATED [ChEBI:]
synonym: "nucleobase-containing molecular entities" RELATED [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:33833

[Term]
id: CHEBI:37409
name: crown compound
def: "A macrocyclic polydentate compound, usually uncharged, in which three or more coordinating ring atoms are or may become suitably close for easy formation of chelate complexes with metal ions or other cationic species." []
synonym: "coronands" RELATED [IUPAC:]
synonym: "couronne" RELATED [IUPAC:]
synonym: "crown" EXACT IUPAC_NAME [IUPAC:]
synonym: "coronand" RELATED [IUPAC:]
synonym: "corona" RELATED [IUPAC:]
synonym: "crown compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24532

[Term]
id: CHEBI:37408
name: crown ether
def: "Crown compounds containing only oxygen as coordinating atom." []
synonym: "crown ethers" RELATED [ChEBI:]
synonym: "crown ether" EXACT IUPAC_NAME [IUPAC:]
synonym: "crown ethers" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37406
is_a: CHEBI:37409

[Term]
id: CHEBI:358732
name: dibenzo-18-crown-6
alt_id: CHEBI:34685
def: "A crown ether that has formula C20H24O6." []
synonym: "dibenzo-18-crown-6-ether" RELATED [ChemIDplus:]
synonym: "2,3:11,12-dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane" RELATED [ChemIDplus:]
synonym: "6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine" RELATED [IUPAC:]
synonym: "dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dibenzo-18-crown-6" EXACT [KEGG COMPOUND:]
synonym: "C20H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1COc2ccccc2OCCOCCOc2ccccc2OCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSSSPARMOAYJTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408

[Term]
id: CHEBI:37444
name: benzo-15-crown-5
def: "A crown ether that has formula C14H20O5." []
synonym: "benzo[6]1,4,7,10,13-pentaoxacyclopentadecane" RELATED [NIST Chemistry WebBook:]
synonym: "2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl 15-crown-5" RELATED [ChemIDplus:]
synonym: "benzo-15-crown-5" EXACT [IUPAC:]
synonym: "monobenzo-15-crown-5" RELATED [NIST Chemistry WebBook:]
synonym: "C14H20O5" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOc2ccccc2OCCOCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNEPSTUXZLEUCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37408

[Term]
id: CHEBI:37411
name: crown amine
def: "Crown compounds containing only nitrogen as coordinating atom." []
synonym: "polyamine coronands" RELATED [ChEBI:]
synonym: "crown amines" RELATED [ChEBI:]
synonym: "polyamine coronand" RELATED [ChEBI:]
is_a: CHEBI:37409
is_a: CHEBI:38101

[Term]
id: CHEBI:37437
name: crown thioether
def: "Crown compounds containing only sulfur as coordinating atom." []
synonym: "sulfur coronands" RELATED [ChEBI:]
synonym: "sulfur coronand" RELATED [ChEBI:]
synonym: "crown thioether" EXACT [ChEBI:]
synonym: "crown thioethers" RELATED [ChEBI:]
is_a: CHEBI:37409
is_a: CHEBI:38106

[Term]
id: CHEBI:37443
name: 1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane
def: "A crown compound that has formula C12H28O2P4." []
synonym: "[18]aneP4O2" RELATED [IUPAC:]
synonym: "1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H28O2P4" RELATED FORMULA [ChEBI:]
synonym: "C1CPCCPCCOCCPCCPCCO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLSMLXALYQIRSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37409

[Term]
id: CHEBI:28855
name: enterobactin
alt_id: CHEBI:23923
alt_id: CHEBI:4799
def: "A siderophore produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella." []
synonym: "H6ent" RELATED [ChEBI:]
synonym: "N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S-(3R*,7R*,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide)" RELATED [ChemIDplus:]
synonym: "Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester" RELATED [KEGG COMPOUND:]
synonym: "Enterochelin" RELATED [KEGG COMPOUND:]
synonym: "Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester" RELATED [KEGG COMPOUND:]
synonym: "Enterobactin" EXACT [KEGG COMPOUND:]
synonym: "C30H27N3O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:38150
is_a: CHEBI:37409
is_a: CHEBI:33659

[Term]
id: CHEBI:38166
name: organic heteropolycyclic compound
alt_id: CHEBI:38075
alt_id: CHEBI:25429
synonym: "organic heteropolycyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:33671

[Term]
id: CHEBI:46836
name: oxacyclopentaindacene
synonym: "oxacyclopentaindacenes" RELATED [ChEBI:]
is_a: CHEBI:38166
is_a: CHEBI:38104

[Term]
id: CHEBI:51914
name: organic heterohexacyclic compound
synonym: "organic heterohexacyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:51913
name: Goe 6976
def: "An organic heterohexacyclic compound that has formula C24H18N4O." []
synonym: "12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrolo[3,4-c]carbazole" RELATED [ChEBI:]
synonym: "Go 6976" RELATED [ChEBI:]
synonym: "3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "GO6976" RELATED [ChEBI:]
synonym: "Go-6976" RELATED [ChemIDplus:]
synonym: "C24H18N4O" RELATED FORMULA [ChemIDplus:]
synonym: "Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWVYILCFSYNJHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51914
is_a: CHEBI:51915

[Term]
id: CHEBI:330772
name: dichloroarcyriaflavin A
def: "An indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring." []
synonym: "dichloroarcyriaflavin A" EXACT [UniProt:]
synonym: "C20H9Cl2N3O2" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGCSNRKSJLVANE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:51915
is_a: CHEBI:51914

[Term]
id: CHEBI:135511
name: rebeccamycin
def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." []
synonym: "1,11-dichloro-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H21Cl2N3O7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEHOIJJIZXRMAN-QZQSLCQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:51915
is_a: CHEBI:36683
is_a: CHEBI:51914

[Term]
id: CHEBI:595389
name: 4'-demethylrebeccamycin
alt_id: CHEBI:611801
def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." []
synonym: "4'-demethylrebeccamycin" EXACT [UniProt:]
synonym: "1,11-dichloro-12-(beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H19Cl2N3O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNPBOGAWNUIKAO-RJZBGXQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:51915
is_a: CHEBI:21731
is_a: CHEBI:51914

[Term]
id: CHEBI:51915
name: indolocarbazole
def: "Compounds based upon an indolo[2,3-a]carbazole skeleton." []
synonym: "indolocarbazoles" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:51916
name: indolo[2,3-a]carbazole
is_a: CHEBI:51915

[Term]
id: CHEBI:52157
name: organic heteroheptacyclic compound
is_a: CHEBI:38166

[Term]
id: CHEBI:51247
name: texas red
def: "An organic heteroheptacyclic compound that has formula C31H29ClN2O6S2." []
synonym: "sulforhodamine 101 sulfonyl chloride" RELATED [ChEBI:]
synonym: "5-(chlorosulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulforhodamine 101 acid chloride" RELATED [ChEBI:]
synonym: "C31H29ClN2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPLHNVLQVRSVEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157

[Term]
id: CHEBI:51638
name: 5-carboxy-X-rhodamine
def: "An X-rhodamine compound having a carboxy substituent at the 5-position." []
synonym: "5-carboxy-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H30N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNGMOMJDNDFGJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655

[Term]
id: CHEBI:52159
name: N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide)
def: "An organic heteroheptacyclic compound that has formula C42H30N2O4." []
synonym: "2,9-bis(2,4,6-trimethylphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H30N2O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H30N2O4/c1-19-15-21(3)37(22(4)16-19)43-39(45)29-11-7-25-27-9-13-31-36-32(42(48)44(41(31)47)38-23(5)17-20(2)18-24(38)6)14-10-28(34(27)36)26-8-12-30(40(43)46)35(29)33(25)26/h7-18H,1-6H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJCJXSPIEIOVOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157

[Term]
id: CHEBI:52274
name: sulforhodamine 101
def: "An organic heteroheptacyclic compound that has formula C31H30N2O7S2." []
synonym: "4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)-3-sulfobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H30N2O7S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=COIVODZMVVUETJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157

[Term]
id: CHEBI:52292
name: texas red-X
def: "An organic heteroheptacyclic compound that has formula C37H41N3O8S2." []
synonym: "TR-X" RELATED [ChEBI:]
synonym: "DY-590" RELATED [ChEBI:]
synonym: "5-{[(5-carboxypentyl)amino]sulfonyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H41N3O8S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOFZZTBWWJNFCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157

[Term]
id: CHEBI:52314
name: rhodamine 101
def: "An iminium betaine that has formula C32H30N2O3." []
synonym: "2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rhodamine 640" RELATED [ChEBI:]
synonym: "C32H30N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUSLHCJRTRQOSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285
is_a: CHEBI:52157

[Term]
id: CHEBI:52655
name: 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium
def: "An organic heteroheptacyclic compound consisting of a xanthene ring system fused with two octahydro-2H-quinolizine units." []
synonym: "2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H27N2O" RELATED FORMULA [ChEBI:]
synonym: "C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H27N2O/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20/h13-15H,1-12H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWPUUAZMOBDYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157

[Term]
id: CHEBI:52935
name: X-rhod-1(1+)
def: "A cationic fluorescent dye derived from a xanthene-based heteroheptacycle." []
synonym: "X-rhod-1 cation" RELATED [ChEBI:]
synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H67N4O19" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWRLHAISDKTMGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655
is_a: CHEBI:35286

[Term]
id: CHEBI:52004
name: Cy3B dye NHS ester
def: "A fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system." []
synonym: "14-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cy3B dye N-hydroxysuccinimidyl ester" RELATED [ChEBI:]
synonym: "2-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-14-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H38N3O8S" RELATED FORMULA [ChEBI:]
synonym: "C35H35N3O8S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLHHGVSUNRYQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285
is_a: CHEBI:52157
is_a: CHEBI:37960

[Term]
id: CHEBI:52753
name: perylenediimide
def: "The 3,4,9,10-tetracarboxylic diimide derivative of perylene." []
synonym: "Perylene-3,4:9,10-tetracarboxydiimide" RELATED [ChemIDplus:]
synonym: "isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,9,10-Perylenetetracarboxylic acid diimide" RELATED [ChemIDplus:]
synonym: "Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone" RELATED [ChemIDplus:]
synonym: "Perylimid" RELATED [ChemIDplus:]
synonym: "C24H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJOLVZJFMDVPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38166
is_a: CHEBI:35356

[Term]
id: CHEBI:53294
name: heteroacene
def: "An acene composed of heteroatom-substituted aromatic groups." []
synonym: "heteroacenes" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:53329
name: anthra[2,3-b]benzo[d]thiophene
def: "A heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement." []
synonym: "anthra[2,3-b]benzo[d]thiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthra[2,3-b]benzo[d]thiophene" EXACT [NIST Chemistry WebBook:]
synonym: "ABT" RELATED [SUBMITTER:]
synonym: "C20H12S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SARKSIVGGPWEIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53294

[Term]
id: CHEBI:59535
name: pyrimidoquinolines
def: "A class of aromatic heterocyclic compounds each of which contains a quinoline ring ortho fused to a pyrimidine ring." []
synonym: "pyrimidoquinoline" RELATED [ChEBI:]
is_a: CHEBI:38166
is_a: CHEBI:38101

[Term]
id: CHEBI:43034
name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin
alt_id: CHEBI:49604
alt_id: CHEBI:37430
alt_id: CHEBI:43031
def: "Riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively." []
synonym: "FO" RELATED [ChEBI:]
synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" RELATED [PDBeChem:]
synonym: "8-HDF" RELATED [ChEBI:]
synonym: "8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione" RELATED [IUPAC:]
synonym: "8-hydroxy-5-deazaflavin" RELATED [ChemIDplus:]
synonym: "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" RELATED [PDBeChem:]
synonym: "C16H17N3O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUEILLWDYUBWCM-XQQFMLRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59535
relationship: is_conjugate_acid_of CHEBI:59904

[Term]
id: CHEBI:26979
name: organic heterotricyclic compound
synonym: "heterotricyclic compounds" RELATED [ChEBI:]
synonym: "organic heterotricyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:36688
is_a: CHEBI:38166
is_a: CHEBI:51959

[Term]
id: CHEBI:23825
name: dibenzodioxine
def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." []
synonym: "dioxins" RELATED [ChEBI:]
synonym: "dibenzodioxines" RELATED [ChEBI:]
synonym: "dibenzodioxins" RELATED [ChEBI:]
synonym: "oxanthrenes" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:17036
name: dibenzo[1,4]dioxine-2,3-dione
alt_id: CHEBI:14138
alt_id: CHEBI:23679
alt_id: CHEBI:4498
def: "A dibenzodioxine that has formula C12H6O4." []
synonym: "oxanthrene-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dibenzo[b,e][1,4]dioxine-2,3-dione" RELATED [IUPAC:]
synonym: "Diphenylene dioxide 2,3-quinone" RELATED [ChemIDplus:]
synonym: "Dibenzo[1,4]dioxin-2,3-dione" RELATED [KEGG COMPOUND:]
synonym: "C12H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1cc2oc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEZWQQMRIGCJRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23825

[Term]
id: CHEBI:36682
name: polychlorinated dibenzodioxine
is_a: CHEBI:23825
is_a: CHEBI:36683

[Term]
id: CHEBI:27785
name: 1,2,3,4-tetrachlorodibenzodioxine
alt_id: CHEBI:18856
alt_id: CHEBI:478
def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." []
synonym: "1,2,3,4-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-Tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:]
synonym: "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3,4-TCDD" RELATED [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJHHDLMTUOLVHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36682

[Term]
id: CHEBI:27936
name: 1,3,6,8-tetrachlorodibenzodioxine
alt_id: CHEBI:18906
alt_id: CHEBI:516
def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." []
synonym: "1,3,6,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,6,8-tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:]
synonym: "1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,6,8-TCDD" RELATED [KEGG COMPOUND:]
synonym: "1,3,6,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:]
synonym: "1,3,6,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTQFXRBLGNEOGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36682

[Term]
id: CHEBI:28119
name: 2,3,7,8-tetrachlorodibenzodioxine
alt_id: CHEBI:19302
alt_id: CHEBI:869
def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." []
synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxine" RELATED [ChemIDplus:]
synonym: "Dioxin" RELATED [ChemIDplus:]
synonym: "tetradioxin" RELATED [NIST Chemistry WebBook:]
synonym: "TCDD" RELATED [KEGG COMPOUND:]
synonym: "2,3,7,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:]
synonym: "Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:]
synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGUFODBRKLSHSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36682

[Term]
id: CHEBI:38093
name: phenothiazines
is_a: CHEBI:26979

[Term]
id: CHEBI:43830
name: 3,7-bis(dimethylamino)phenothiazin-5-ium
def: "A phenothiazine that has formula C16H18N3S." []
synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBTBFTRPCNLSDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38093

[Term]
id: CHEBI:38111
name: benzoindole
synonym: "benzoindoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:25970
name: phenoxazine
synonym: "phenoxazines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:17293
name: 2-aminophenoxazin-3-one
alt_id: CHEBI:6038
alt_id: CHEBI:24910
alt_id: CHEBI:14474
def: "A phenoxazine that has formula C12H8N2O2." []
synonym: "2-amino-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isophenoxazine" RELATED [KEGG COMPOUND:]
synonym: "C12H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc2nc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDJXPXHQENRCNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25970

[Term]
id: CHEBI:25692
name: ommochrome
is_a: CHEBI:25970
is_a: CHEBI:33659

[Term]
id: CHEBI:25690
name: ommatin
is_a: CHEBI:25692

[Term]
id: CHEBI:25691
name: ommin
is_a: CHEBI:25692

[Term]
id: CHEBI:51602
name: resorufin
def: "A phenoxazine that has formula C12H7NO3." []
synonym: "7-Hydroxyphenoxazin-3-one" RELATED [ChEBI:]
synonym: "7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Hydroxy-3H-phenoxazin-3-one" RELATED [ChemIDplus:]
synonym: "Resorufine" RELATED [ChemIDplus:]
synonym: "C12H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2nc3ccc(=O)cc3oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSSLDCABUXLXKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25970

[Term]
id: CHEBI:51601
name: 2-dodecylresorufin
def: "A phenoxazine that has formula C24H32NO3." []
synonym: "2-dodecyl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H32NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26)13-14-20(23)25-21/h13-17,26H,2-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWLSXSQLURFPHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25970

[Term]
id: CHEBI:34480
name: 7-ethoxyresorufin
def: "A phenoxazine that has formula C14H11NO3." []
synonym: "7-Ethoxyresorufin" EXACT [KEGG COMPOUND:]
synonym: "7-Ethoxyphenoxazone" RELATED [KEGG COMPOUND:]
synonym: "Ethoxyresorufin" RELATED [ChemIDplus:]
synonym: "7-ethoxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Resorufin ethyl ether" RELATED [ChemIDplus:]
synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc2nc3ccc(=O)cc3oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRCWUBLTFGOMDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25970

[Term]
id: CHEBI:35502
name: oxazolobenzodiazepine
synonym: "oxazolobenzodiazepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:31426
name: cloxazolam
is_a: CHEBI:35502

[Term]
id: CHEBI:31842
name: mexazolam
is_a: CHEBI:35502

[Term]
id: CHEBI:35501
name: triazolobenzodiazepine
synonym: "triazolobenzodiazepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:2611
name: alprazolam
def: "A triazolobenzodiazepine that has formula C17H13ClN4." []
synonym: "Xanax" RELATED [ChemIDplus:]
synonym: "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:]
synonym: "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alprazolam" EXACT [KEGG COMPOUND:]
synonym: "C17H13ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35501
is_a: CHEBI:36683

[Term]
id: CHEBI:9674
name: triazolam
def: "A triazolobenzodiazepine that has formula C17H12Cl2N4." []
synonym: "Halcion" RELATED [ChemIDplus:]
synonym: "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H12Cl2N4" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOFWLTCLBGQGBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35501

[Term]
id: CHEBI:251412
name: adinazolam
def: "A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position." []
synonym: "1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:]
synonym: "adinazolam" RELATED INN [KEGG DRUG:]
synonym: "adinazolamum" RELATED INN [DrugBank:]
synonym: "C19H18ClN5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJSLOMWRLALDCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35501
is_a: CHEBI:36809

[Term]
id: CHEBI:38607
name: dibenzazecine
synonym: "dibenzazecines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38776
name: imidazoquinoline
synonym: "imidazoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:36706
name: resiquimod
def: "An imidazoquinoline that has formula C17H22N4O2." []
synonym: "1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "R 848" RELATED [ChemIDplus:]
synonym: "Resiquimod" EXACT [ChemIDplus:]
synonym: "R-848" RELATED [ChemIDplus:]
synonym: "C17H22N4O2" RELATED FORMULA [ChEBI:]
synonym: "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXNMTOQRYBFHNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38776

[Term]
id: CHEBI:36704
name: imiquimod
def: "An imidazoquinoline that has formula C14H16N4." []
synonym: "R 837" RELATED [ChemIDplus:]
synonym: "Imiquimod" EXACT [ChemIDplus:]
synonym: "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline" RELATED [ChemIDplus:]
synonym: "1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine" RELATED [IUPAC:]
synonym: "C14H16N4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)Cn1cnc2c(N)nc3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38776

[Term]
id: CHEBI:38835
name: xanthenes
is_a: CHEBI:26979
is_a: CHEBI:39203

[Term]
id: CHEBI:37929
name: xanthene dye
def: "A dye derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives)." []
synonym: "xanthene dyes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38835

[Term]
id: CHEBI:5107
name: Fluo-3
def: "A xanthene dye that has formula C36H30Cl2N2O13." []
synonym: "N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine" RELATED [ChemIDplus:]
synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluo-3" EXACT [KEGG COMPOUND:]
synonym: "C36H30Cl2N2O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZLGRUXZXMRXGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51103
name: Fluo-4
def: "A xanthene dye that has formula C36H30F2N2O13." []
synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H30F2N2O13" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUVXYXNWSVIOSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51104
name: Fluo-5F
def: "A xanthene dye that has formula C35H27F3N2O13." []
synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-fluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H27F3N2O13" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PITMCSLKSXHPOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51105
name: Fluo-5N
def: "A xanthene dye that has formula C35H27F2N3O15." []
synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-nitrophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H27F2N3O15" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFCRUBKUVOJCOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:51106
name: Fluo-4FF
def: "A xanthene dye that has formula C35H26F4N2O13." []
synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-3,4-difluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H26F4N2O13" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H26F4N2O13/c36-19-2-4-23(41(14-31(48)49)15-32(50)51)35(34(19)39)53-6-5-52-28-7-16(1-3-22(28)40(12-29(44)45)13-30(46)47)33-17-8-20(37)24(42)10-26(17)54-27-11-25(43)21(38)9-18(27)33/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWUGLXXRIOWFGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52006
name: DAF-FM dye
def: "A xanthene dye that has formula C21H14F2N2O5." []
synonym: "4-amino-5-methylamino-2-difluorofluorescein,Spiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one" RELATED [ChEBI:]
synonym: "4-amino-5-methylamino- 2',7'-difluorescein" RELATED [ChEBI:]
synonym: "2-amino-6-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H14F2N2O5" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJTLSPOVXMBXRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52107
name: fluorescein bis-arsenide
def: "A xanthene dye that has formula C24H18As2O5S4." []
synonym: "2-(4,5-di-1,3,2-dithiarsolan-2-yl-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lumio Green" RELATED [ChEBI:]
synonym: "Fluorescein arsenical helix binder" RELATED [ChEBI:]
synonym: "FlAsH" RELATED [ChEBI:]
synonym: "C24H18As2O5S4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCPRYVGBEBFLIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52108
name: resorufin bis-arsenide
def: "A xanthene dye that has formula C16H13As2NO3S4." []
synonym: "ReAsH-EDT2" RELATED [ChEBI:]
synonym: "4,6-di-1,3,2-dithiarsolan-2-yl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lumio Red" RELATED [ChEBI:]
synonym: "C16H13As2NO3S4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNIBJWQHKWCMGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52282
name: tetramethylrhodamine
def: "A xanthene dye that has formula C24H22N2O3." []
synonym: "TAMRA" RELATED [ChEBI:]
synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABZLKHKQJHEPAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52300
name: CHOxAsH-bis(1,2-ethanedithiol)
def: "A xanthene dye that has formula C17H12As2Cl2O4S4." []
synonym: "2,7-dichloro-4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHOxAsH-EDT2" RELATED [ChEBI:]
synonym: "C17H12As2Cl2O4S4" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12As2Cl2O4S4/c20-9-5-7-13(22)8-6-10(21)15(24)12(19-28-3-4-29-19)17(8)25-16(7)11(14(9)23)18-26-1-2-27-18/h5-6,23-24H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZPIZYPODSGJEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52301
name: HOxAsH-bis(1,2-ethanedithiol)
def: "A xanthene dye that has formula C17H14As2O4S4." []
synonym: "HOxAsH-EDT2" RELATED [ChEBI:]
synonym: "4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14As2O4S4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14As2O4S4/c20-11-3-1-9-15(22)10-2-4-12(21)14(19-26-7-8-27-19)17(10)23-16(9)13(11)18-24-5-6-25-18/h1-4,20-21H,5-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMVJBEHVAKJRPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52306
name: 2',7'-difluorofluorescein
synonym: "OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H10F2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGIRNWJSIRVFRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52307
name: OG-514 dye
def: "A xanthene dye that has formula C22H9F5O7S." []
synonym: "Oregon Green 514" RELATED [ChEBI:]
synonym: "OG 514" RELATED [ChEBI:]
synonym: "4-[(carboxymethyl)sulfanyl]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3,5,6-trifluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H9F5O7S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CSc1c(F)c(F)c(C(O)=O)c(c1F)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWZJFZMWSUBJAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52308
name: 2',7'-difluorofluorescein DHPE
def: "A xanthene dye that has formula C58H82F2NO14P." []
synonym: "2',7'-difluorofluorescein 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:]
synonym: "2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[9-(hexadecanoyloxy)-6-hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6-phosphaheptacosan-1-oyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oregon Green 488 DHPE" RELATED [ChEBI:]
synonym: "C58H82F2NO14P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWQZJXQZJULNOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52696
name: calcium orange
def: "A xanthene dye-based thiourea conjugate." []
synonym: "5-({[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]carbamothioyl}amino)-2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H62N6O21S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2,61,74,75,87)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMUGYJRMGWBCPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52736
name: FluorX
is_a: CHEBI:37929

[Term]
id: CHEBI:52737
name: FluorX 5-isomer
def: "The 5-isomer of FluorX." []
synonym: "5-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H23NO8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAKKVJHTMKXGOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52736

[Term]
id: CHEBI:52739
name: FluorX 6-isomer
def: "The 6-isomer of FluorX." []
synonym: "4-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H23NO8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)21-12-15(5-8-18(21)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSKBRFDZDFZNSQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52736

[Term]
id: CHEBI:52764
name: rhodamine green
def: "A xanthene dye of absorption wavelength 497 nm and emission wavelength 523 nm." []
is_a: CHEBI:37929

[Term]
id: CHEBI:52765
name: rhodamine green 5-isomer
def: "The 5-isomer of rhodamine green." []
synonym: "6-amino-9-(2,4-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONTCUDVUGYVDSS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52764

[Term]
id: CHEBI:52766
name: rhodamine green 6-isomer
def: "The 6-isomer of rhodamine green." []
synonym: "6-amino-9-(2,5-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQEYEWAWPJNTTJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52764

[Term]
id: CHEBI:52767
name: rhodamine red-X
def: "A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm." []
synonym: "5-[(5-carboxypentyl)sulfamoyl]-2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H41N3O8S2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLXOKMFKGASILN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929

[Term]
id: CHEBI:52889
name: QSY21 succinimidyl ester(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C45H39N4O7S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCFGPDFLDYPBCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35286
is_a: CHEBI:37929

[Term]
id: CHEBI:52890
name: QSY7 succinimidyl ester(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H39N4O7S" RELATED FORMULA [ChEBI:]
synonym: "CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H39N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29H,21-26H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBSDPZPRGGHNEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35286

[Term]
id: CHEBI:52891
name: QSY9 succinimidyl ester(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H39N4O13S3" RELATED FORMULA [ChEBI:]
synonym: "CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFGPPUDYRGLQJT-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35286

[Term]
id: CHEBI:52892
name: rhod-2(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rhod-2 cation" RELATED [ChEBI:]
synonym: "C52H59N4O19" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVFBOQGCAKHVGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35286

[Term]
id: CHEBI:42492
name: fluorescin
alt_id: CHEBI:37916
alt_id: CHEBI:42524
alt_id: CHEBI:42488
def: "A xanthene that has formula C20H14O5." []
synonym: "2-(3,6-dihydroxyxanthen-9-yl)benzoic acid" RELATED [ChemIDplus:]
synonym: "fluorescin" EXACT [ChemIDplus:]
synonym: "2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H14O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MURGITYSBWUQTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:51657
name: 5-carboxytetramethylrhodamine
def: "A tetramethylrhodamine compound having a carboxy substituent at the 5-position" []
synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]-5-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-TAMRA" RELATED [ChEBI:]
synonym: "C25H22N2O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMZMTOFQCVHHFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:52664
name: Alexa Fluor 514
def: "A fluorescent dye of absorption wavelength 517 nm and emission wavelength 542 nm derived from a 3,6-diaminoxanthenium-4,5-disulfate." []
is_a: CHEBI:38835

[Term]
id: CHEBI:52665
name: Alexa Fluor 514 para-isomer
def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 514." []
synonym: "6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45)18-10-14(4-5-15(18)29(37)38)30(39)47-34-21(35)8-9-22(34)36/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWPRREWKQAKFJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52664

[Term]
id: CHEBI:52666
name: Alexa Fluor 514 meta-isomer
def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 514." []
synonym: "6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MDPLSWUTRXKBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52664

[Term]
id: CHEBI:52673
name: Alexa Fluor 555
def: "A fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate." []
synonym: "4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H14N2O11S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGAZHQIYONOHQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38835

[Term]
id: CHEBI:36680
name: heteranthrene
def: "Heterotricyclic compounds containing two benzene rings fused to a 1,4-diheterabenzene in which the heteroatoms are the same." []
synonym: "heteranthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "heteranthrenes" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:38919
name: dithioloquinoxaline
synonym: "dithioloquinoxalines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:34620
name: quinomethionate
def: "A quinoxaline acaricide that has formula C10H6N2OS2." []
synonym: "oxythioquinox" RELATED [ChemIDplus:]
synonym: "Quinomethionate" EXACT [KEGG COMPOUND:]
synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" RELATED [ChemIDplus:]
synonym: "Chinomethionat" RELATED [KEGG COMPOUND:]
synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "chinomethionate" RELATED [NIST Chemistry WebBook:]
synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" RELATED [KEGG COMPOUND:]
synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" RELATED [NIST Chemistry WebBook:]
synonym: "C10H6N2OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2nc3sc(=O)sc3nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBQQHUGEACOBDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38820
is_a: CHEBI:38819
is_a: CHEBI:38919

[Term]
id: CHEBI:38822
name: thioquinox
def: "A quinoxaline acaricide that has formula C9H4N2S3." []
synonym: "trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol" RELATED [ChemIDplus:]
synonym: "quinothionate" RELATED [ChemIDplus:]
synonym: "2,3-quinoxalinedithiol cyclic-trithiocarbonate" RELATED [ChemIDplus:]
synonym: "thioquinox" EXACT [ChemIDplus:]
synonym: "[1,3]dithiolo[4,5-b]quinoxaline-2-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H4N2S3" RELATED FORMULA [ChEBI:]
synonym: "S=c1sc2nc3ccccc3nc2s1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILERPRJWJPJZDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38820
is_a: CHEBI:38819
is_a: CHEBI:38919

[Term]
id: CHEBI:38920
name: benzochromene
synonym: "benzochromenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:38921
name: pyridoquinoline
synonym: "pyridoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38922
name: dibenzofurans
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:38319
name: usnic acid
def: "A dibenzofuran that has formula C18H16O7." []
synonym: "usniacin" RELATED [ChemIDplus:]
synonym: "usninic acid" RELATED [ChemIDplus:]
synonym: "usnein" RELATED [ChemIDplus:]
synonym: "Usninsaeure" RELATED [ChEBI:]
synonym: "2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38922

[Term]
id: CHEBI:122
name: (-)-usnic acid
def: "The (-)-enantiomer of usnic acid." []
synonym: "(S)-Usnic acid" RELATED [KEGG COMPOUND:]
synonym: "(S)-usnate" RELATED [KEGG COMPOUND:]
synonym: "(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Usnic acid" EXACT [KEGG COMPOUND:]
synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38319
relationship: is_conjugate_acid_of CHEBI:57266

[Term]
id: CHEBI:38320
name: (+)-usnic acid
def: "An usnic acid that has formula C18H16O7." []
synonym: "(R)-usnic acid" RELATED [ChemIDplus:]
synonym: "d-Usnic acid" RELATED [ChemIDplus:]
synonym: "d-Usninic acid" RELATED [ChemIDplus:]
synonym: "(9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-SFHVURJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38319

[Term]
id: CHEBI:961
name: 2,8-dihydroxy-3,4,7-trimethoxydibenzofuran
def: "A dibenzofuran that has formula C15H14O6." []
synonym: "3,4,7-trimethoxydibenzo[b,d]furan-2,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran" EXACT [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUJOWQKLLDUNTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38922

[Term]
id: CHEBI:34287
name: 2-hydroxydibenzofuran
def: "A dibenzofuran that has formula C12H8O2." []
synonym: "2-Hydroxydibenzofuran" EXACT [KEGG COMPOUND:]
synonym: "dibenzo[b,d]furan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dibenzofuran-2-ol" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxybiphenylene oxide" RELATED [ChemIDplus:]
synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2oc3ccccc3c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGIDRHWWNZRUEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38922

[Term]
id: CHEBI:10439
name: beta-pyrufuran
is_a: CHEBI:38922

[Term]
id: CHEBI:10328
name: alpha-pyrufuran
is_a: CHEBI:38922

[Term]
id: CHEBI:2209
name: 6-methoxy-alpha-pyrufuran
is_a: CHEBI:38922

[Term]
id: CHEBI:4829
name: eriobofuran
is_a: CHEBI:38922

[Term]
id: CHEBI:10222
name: alpha-cotonefuran
is_a: CHEBI:38922

[Term]
id: CHEBI:10361
name: beta-cotonefuran
is_a: CHEBI:38922

[Term]
id: CHEBI:38923
name: cyclobutadipyrimidine
synonym: "cyclobutadipyrimidines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38924
name: dibenzothiepine
synonym: "dibenzothiepines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38106

[Term]
id: CHEBI:36798
name: dothiepin
def: "A dibenzothiepine that has formula C19H21NS." []
synonym: "dothiepin" EXACT [ChemIDplus:]
synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine" RELATED [NIST Chemistry WebBook:]
synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "dosulepin" RELATED [ChemIDplus:]
synonym: "C19H21NS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:38924

[Term]
id: CHEBI:36802
name: cis-dothiepin
def: "A dothiepin that has formula C19H21NS." []
synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21NS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-BOPFTXTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36798

[Term]
id: CHEBI:36803
name: trans-dothiepin
def: "A dothiepin that has formula C19H21NS." []
synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" RELATED [ChEBI:]
synonym: "C19H21NS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-GZTJUZNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36798

[Term]
id: CHEBI:38925
name: benzopteridine
synonym: "benzopteridines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:37324
name: 7,8-dimethylbenzo[g]pteridine-2,4-dione
synonym: "7,8-dimethylbenzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38925

[Term]
id: CHEBI:37323
name: 7,8-dimethylisoalloxazine
def: "A 7,8-dimethylbenzo[g]pteridine-2,4-dione that has formula C12H10N4O2." []
synonym: "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylisoalloxazine" RELATED [IUPAC:]
synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37324

[Term]
id: CHEBI:30527
name: flavin
alt_id: CHEBI:24042
alt_id: CHEBI:5073
def: "A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position." []
synonym: "flavins" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flavin" EXACT [KEGG COMPOUND:]
synonym: "C12H9N4O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C" RELATED SMILES [ChEBI:]
is_a: CHEBI:38925
relationship: is_conjugate_acid_of CHEBI:60531

[Term]
id: CHEBI:43661
name: lumiflavin
alt_id: CHEBI:43656
alt_id: CHEBI:37275
def: "A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution." []
synonym: "LUMIFLAVIN" EXACT [PDBeChem:]
synonym: "lumiflavine" RELATED [ChemIDplus:]
synonym: "lumilactoflavin" RELATED [ChemIDplus:]
synonym: "7,8,10-trimethylisoalloxazine" RELATED [NIST Chemistry WebBook:]
synonym: "7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPDQZGKJTJRBGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30527

[Term]
id: CHEBI:15031
name: dihydroriboflavins
def: "A flavin obtained by formal addition of dihydrogen to the benzopteridine ring system of riboflavin." []
synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30527

[Term]
id: CHEBI:17607
name: 1,5-dihydroriboflavin
alt_id: CHEBI:26527
def: "A 1,5-dihydroflavin that has formula C17H22N4O6." []
synonym: "Reduced riboflavin" RELATED [KEGG COMPOUND:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "reduced riboflavin" RELATED [UniProt:]
synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SGSVWAYHEWEQET-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15031
is_a: CHEBI:62787

[Term]
id: CHEBI:8798
name: 4a,5-dihydroriboflavin
def: "Riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond." []
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione" RELATED [IUPAC:]
synonym: "4a,5-dihydroriboflavine" RELATED [ChemIDplus:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine" RELATED [ChemIDplus:]
synonym: "1-deoxy-1-{7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H22N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTKDOUCGQVLJIN-PIGZVRMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15031

[Term]
id: CHEBI:17015
name: riboflavin
alt_id: CHEBI:529204
alt_id: CHEBI:27299
alt_id: CHEBI:45214
alt_id: CHEBI:15044
alt_id: CHEBI:8843
def: "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." []
synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST Chemistry WebBook:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [ChEBI:]
synonym: "vitamin B2" RELATED [ChEBI:]
synonym: "riboflavina" RELATED INN [ChemIDplus:]
synonym: "riboflavinum" RELATED INN [ChemIDplus:]
synonym: "riboflavin" RELATED INN [ChemIDplus:]
synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus:]
synonym: "riboflavine" RELATED INN [ChemIDplus:]
synonym: "vitamin G" RELATED [DrugBank:]
synonym: "E101" RELATED [ChEBI:]
synonym: "riboflavin" EXACT [ChEMBL:]
synonym: "RIBOFLAVINE" RELATED [PDBeChem:]
synonym: "Lactoflavin" RELATED [KEGG COMPOUND:]
synonym: "Riboflavin" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" RELATED [KEGG COMPOUND:]
synonym: "Vitamin B2" RELATED [KEGG COMPOUND:]
synonym: "C17H20N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:57986
is_a: CHEBI:30527

[Term]
id: CHEBI:17781
name: lumichrome
alt_id: CHEBI:25080
alt_id: CHEBI:43772
alt_id: CHEBI:6561
alt_id: CHEBI:14534
def: "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution." []
synonym: "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "LUMICHROME" EXACT [PDBeChem:]
synonym: "Lumichrome" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dimethylalloxazine" RELATED [KEGG COMPOUND:]
synonym: "C12H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37324

[Term]
id: CHEBI:37326
name: benzo[g]pteridine-2,4-dione
synonym: "benzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38925

[Term]
id: CHEBI:37325
name: alloxazine
def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." []
synonym: "Alloxazin" RELATED [NIST Chemistry WebBook:]
synonym: "alloxazine" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAUGRYOERYOXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37326

[Term]
id: CHEBI:37327
name: isoalloxazine
def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." []
synonym: "benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAUGRYOERYOXHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37326

[Term]
id: CHEBI:62787
name: 1,5-dihydroflavin
def: "Any benzo[g]pteridine-2,4-dione that is 5,10-dihydrobenzo[g]pteridine-2,4(1H,3H)-dione which is substituted by methyl groups at positions 7 and 8 and is also substituted at position 10." []
synonym: "reduced flavin" RELATED [ChEBI:]
synonym: "1,5-dihydroflavins" RELATED [ChEBI:]
synonym: "reduced flavins" RELATED [ChEBI:]
synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N([*])c2cc1C" RELATED SMILES [ChEBI:]
is_a: CHEBI:37326

[Term]
id: CHEBI:38926
name: dibenzooxepine
synonym: "dibenzooxepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:4710
name: doxepin
def: "A dibenzooxepine that has formula C19H21NO." []
synonym: "Doxepin" EXACT [KEGG COMPOUND:]
synonym: "3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "C19H21NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODQWQRRAPPTVAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:38926

[Term]
id: CHEBI:36691
name: cis-doxepin
alt_id: CHEBI:36692
synonym: "(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN(C)CC\\C=C1\\c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4710

[Term]
id: CHEBI:41778
name: CGP-3466
alt_id: CHEBI:35364
alt_id: CHEBI:41775
def: "A dibenzooxepine that has formula C19H17NO." []
synonym: "dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine" RELATED [ChEBI:]
synonym: "N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE" RELATED [PDBeChem:]
synonym: "C19H17NO" RELATED FORMULA [ChEBI:]
synonym: "CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLMMOGWZCFQAPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38926

[Term]
id: CHEBI:39193
name: heptaazaphenalene
synonym: "heptaazaphenalenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38051
name: cyameluric acid
synonym: "Cyamelursaeure" RELATED [ChEBI:]
synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39193

[Term]
id: CHEBI:38050
name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione
def: "A cyameluric acid that has formula C6H3N7O3." []
synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)[nH]c(n1)n23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38051

[Term]
id: CHEBI:38052
name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione
def: "A cyameluric acid that has formula C6H3N7O3." []
synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)nc([nH]1)n23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38051

[Term]
id: CHEBI:38054
name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol
def: "A cyameluric acid that has formula C6H3N7O3." []
synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc2nc(O)nc3nc(O)nc(n1)n23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38051

[Term]
id: CHEBI:38055
name: melem
def: "A heptaazaphenalene that has formula C6H6N10." []
synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyamelurotriamide" RELATED [ChemIDplus:]
synonym: "melem" EXACT [ChemIDplus:]
synonym: "2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene" RELATED [NIST Chemistry WebBook:]
synonym: "2,5,8-triamino-tri-s-triazine" RELATED [ChEBI:]
synonym: "triamino-s-heptazine" RELATED [ChemIDplus:]
synonym: "C6H6N10" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2nc(N)nc3nc(N)nc(n1)n23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSRVJVDFHZYRPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39193

[Term]
id: CHEBI:23684
name: dibenzothiophenes
is_a: CHEBI:26979
is_a: CHEBI:38106

[Term]
id: CHEBI:18893
name: 1,2-dihydroxydibenzothiophene
synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKHFOUIAKVUCEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23684

[Term]
id: CHEBI:23682
name: dibenzothiophene 5,5-dioxide
is_a: CHEBI:23684
is_a: CHEBI:22063

[Term]
id: CHEBI:23683
name: dibenzothiophene 5-oxide
is_a: CHEBI:23684
is_a: CHEBI:22063

[Term]
id: CHEBI:16941
name: cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene
alt_id: CHEBI:23270
alt_id: CHEBI:12790
alt_id: CHEBI:10459
def: "A dibenzothiophene that has formula C12H10O2S." []
synonym: "rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene" EXACT [ChEBI:]
synonym: "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene" EXACT [KEGG COMPOUND:]
synonym: "C12H10O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOOXLVUNFHBSNL-UFBFGSQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23684

[Term]
id: CHEBI:39200
name: benzoisoquinoline
synonym: "benzoisoquinolines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:40071
name: 4-amino-1,8-naphthalimide
alt_id: CHEBI:36675
alt_id: CHEBI:40064
def: "A benzoisoquinoline that has formula C12H8N2O2." []
synonym: "4-aminonaphthalimide" RELATED [ChemIDplus:]
synonym: "6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminonaphthalene-1,8-dicarboximide" RELATED [ChemIDplus:]
synonym: "4-amino-1,8-naphthalimide" EXACT [ChemIDplus:]
synonym: "6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE" RELATED [PDBeChem:]
synonym: "C12H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2C(=O)NC(=O)c3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSMIFVHARFVINF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39200
is_a: CHEBI:35356

[Term]
id: CHEBI:39201
name: phenazines
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:11573
name: 2-(pentaprenyloxy)dihydrophenazine
def: "A phenazine that has formula C37H50N2O." []
synonym: "2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yloxy]-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H50N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COc1ccc2Nc3ccccc3Nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUHQFDMJGFZXLP-QVNVCYKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:50375
name: dihydromethanophenazine
alt_id: CHEBI:14157
alt_id: CHEBI:29574
def: "A phenazine that has formula C37H52N2O." []
synonym: "2-{[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydromethanophenazine" EXACT [KEGG COMPOUND:]
synonym: "C37H52N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNCNNIYZOUNGMU-QAAQOENVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:29118
name: methanophenazine
alt_id: CHEBI:29628
alt_id: CHEBI:14589
alt_id: CHEBI:11460
def: "A phenazine that has formula C37H50N2O." []
synonym: "2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine" RELATED [KEGG COMPOUND:]
synonym: "Methanophenazine" EXACT [KEGG COMPOUND:]
synonym: "C37H50N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCOc1ccc2nc3ccccc3nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRHMBACMYZITGD-QAAQOENVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:51070
name: Janus Green B cation
def: "A phenazine that has formula C30H31N6." []
synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H31N6" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYOFQDFFFPHHNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:3749
name: clofazimine
alt_id: CHEBI:355347
def: "3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of  multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients." []
synonym: "clofazimina" RELATED INN [ChemIDplus:]
synonym: "3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin" RELATED [ChemIDplus:]
synonym: "3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine" RELATED [ChemIDplus:]
synonym: "N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "clofaziminum" RELATED INN [ChemIDplus:]
synonym: "clofazimine" RELATED INN [ChemIDplus:]
synonym: "N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine" RELATED [ChEMBL:]
synonym: "(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine" RELATED [ChEMBL:]
synonym: "C27H22Cl2N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDQPAMHFFCXSNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:62216
name: 1-hydroxyphenazine
def: "A phenazine carrying a hydroxy substituent at the 1-position." []
synonym: "1-hydroxyphenazine" EXACT [UniProt:]
synonym: "hemipyocyanine" RELATED [ChemIDplus:]
synonym: "pyoxanthose" RELATED [ChemIDplus:]
synonym: "1-phenazinol" RELATED [ChemIDplus:]
synonym: "phenazin-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaalpha-hydroxyphenazine" RELATED [ChEBI:]
synonym: "hemipyocyanin" RELATED [ChemIDplus:]
synonym: "C12H8N2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2nc3ccccc3nc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVRNCBGWUMMBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:39202
name: imidazopurine
synonym: "imidazopurines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:39203
name: dibenzopyran
synonym: "dibenzopyrans" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:26979

[Term]
id: CHEBI:39204
name: perimidines
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:39205
name: dibenzopyrrole
synonym: "dibenzopyrroles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48513
name: carbazoles
is_a: CHEBI:39205

[Term]
id: CHEBI:53427
name: poly(vinylcarbazole) macromolecule
def: "A macromolecule composed of repeating 9-ethylcarbazole units." []
synonym: "Vinylcarbazole polymer" RELATED [ChemIDplus:]
synonym: "poly(vinylcarbazole)" RELATED [ChEBI:]
synonym: "Poly-N-vinylcarbazole" RELATED [ChemIDplus:]
synonym: "9-Vinylcarbazole homopolymer" RELATED [ChemIDplus:]
synonym: "Poly(9-vinylcarbazole)" RELATED [ChemIDplus:]
synonym: "polyvinylcarbazole" RELATED [SUBMITTER:]
synonym: "poly(9-ethenyl-9H-carbazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PVK" RELATED [SUBMITTER:]
synonym: "poly(N-vinyl carbazole)" RELATED [ChEBI:]
synonym: "poly[1-(9H-carbazol-9-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinylcarbazole)" RELATED [SUBMITTER:]
synonym: "polyvinyl carbazole" RELATED [SUBMITTER:]
synonym: "N-Vinylcarbazole homopolymer" RELATED [ChemIDplus:]
synonym: "(C14H11N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242
is_a: CHEBI:48513

[Term]
id: CHEBI:61640
name: poly(vinylcarbazole) polymer
def: "A poly(vinyl) polymer, composed of poly(vinylcarbazole) macromolecules." []
synonym: "Poly(9-vinylcarbazole)" RELATED [ChEBI:]
synonym: "poly(vinylcarbazole)" RELATED [ChEBI:]
synonym: "Vinylcarbazole polymer" RELATED [ChEBI:]
synonym: "9-Vinylcarbazole homopolymer" RELATED [ChEBI:]
synonym: "N-Vinylcarbazole homopolymer" RELATED [ChEBI:]
synonym: "PVK" RELATED [ChEBI:]
synonym: "polyvinyl carbazole" RELATED [ChEBI:]
synonym: "Poly-N-vinylcarbazole" RELATED [ChEBI:]
synonym: "polyvinylcarbazole" RELATED [ChEBI:]
is_a: CHEBI:61614

[Term]
id: CHEBI:364453
name: carprofen
def: "Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs." []
synonym: "carprofeno" RELATED INN [ChemIDplus:]
synonym: "2-(6-Chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEMBL:]
synonym: "6-chloro-alpha-methyl-9H-carbazole-2-acetic acid" RELATED [ChEBI:]
synonym: "(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEMBL:]
synonym: "carprofenum" RELATED INN [ChemIDplus:]
synonym: "carprofene" RELATED INN [ChemIDplus:]
synonym: "2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carprofen" RELATED INN [ChemIDplus:]
synonym: "(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChemIDplus:]
synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48513

[Term]
id: CHEBI:59206
name: (R)-carprofen
def: "The (R)-(-)-enantomer of carprofen." []
synonym: "(R)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:]
synonym: "carprofeno" RELATED INN [ChemIDplus:]
synonym: "(R)-(-)-carprofen" RELATED [ChEBI:]
synonym: "(R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:]
synonym: "(-)-carprofen" RELATED [ChEBI:]
synonym: "(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carprofenum" RELATED INN [ChemIDplus:]
synonym: "(R)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:]
synonym: "carprofene" RELATED INN [ChemIDplus:]
synonym: "carprofen" RELATED INN [ChemIDplus:]
synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:364453

[Term]
id: CHEBI:59207
name: (S)-carprofen
def: "The (S)-(+)-enantiomer of carprofen." []
synonym: "carprofeno" RELATED INN [ChemIDplus:]
synonym: "(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:]
synonym: "(S)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:]
synonym: "carprofenum" RELATED INN [ChemIDplus:]
synonym: "(S)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:]
synonym: "carprofene" RELATED INN [ChemIDplus:]
synonym: "carprofen" RELATED INN [ChemIDplus:]
synonym: "(S)-(+)-carprofen" RELATED [ChEBI:]
synonym: "(+)-carprofen" RELATED [ChEBI:]
synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:364453

[Term]
id: CHEBI:39206
name: dibenzopyridine
synonym: "dibenzopyridines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:22213
name: acridines
is_a: CHEBI:39206

[Term]
id: CHEBI:21183
name: ICR-170
def: "An acridine that has formula C21H27Cl4N3O." []
synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ICR 170" RELATED [ChemIDplus:]
synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride" RELATED [ChemIDplus:]
synonym: "acridine mustard" RELATED [ChemIDplus:]
synonym: "C21H27Cl4N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWGOWIIEVDAYTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:8711
name: quinacrine
def: "An acridine that has formula C23H30ClN3O." []
synonym: "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine" RELATED [ChemIDplus:]
synonym: "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine" RELATED [ChemIDplus:]
synonym: "mepacrine" RELATED [ChemIDplus:]
synonym: "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:]
synonym: "Quinacrine" EXACT [KEGG COMPOUND:]
synonym: "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine" RELATED [ChemIDplus:]
synonym: "C23H30ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:37595
name: quinacrine mustard
def: "An aminoacridine that has formula C23H28Cl3N3O." []
synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinacrine mustard" EXACT [ChemIDplus:]
synonym: "C23H28Cl3N3O" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKOBAUFLOGFCMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598
is_a: CHEBI:51803

[Term]
id: CHEBI:49845
name: (R)-quinacrine
alt_id: CHEBI:37596
alt_id: CHEBI:49844
def: "A quinacrine that has formula C23H30ClN3O." []
synonym: "(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "QUINACRINE" RELATED [PDBeChem:]
synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8711

[Term]
id: CHEBI:37597
name: (S)-quinacrine
def: "A quinacrine that has formula C23H30ClN3O." []
synonym: "(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:8711

[Term]
id: CHEBI:37594
name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine
def: "An acridine that has formula C21H25Cl2N3O." []
synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H25Cl2N3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OIFINQAUHKZSBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:30306
name: 1,3-dihydroxy-N-methylacridone
alt_id: CHEBI:29459
alt_id: CHEBI:11167
def: "An acridine that has formula C14H11NO3." []
synonym: "1,3-Dihydroxy-N-methyl-acridone" RELATED [KEGG COMPOUND:]
synonym: "1,3-dihydroxy-10-methylacridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1c2ccccc2c(=O)c2c(O)cc(O)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDALETGZDYOOGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:51803
name: aminoacridine
def: "Acridines which are substituted in any position by one or more amino groups or substituted amino groups." []
synonym: "aminoacridines" RELATED [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:8452
name: 3,6-diaminoacridine
alt_id: CHEBI:44910
def: "An aminoacridine that has formula C13H11N3." []
synonym: "Proflavin" RELATED [ChemIDplus:]
synonym: "acridine-3,6-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "proflavine" RELATED INN [WHO MedNet:]
synonym: "2,8-Diaminoacridine" RELATED [ChemIDplus:]
synonym: "proflavine" RELATED INN [ChEBI:]
synonym: "proflavina" RELATED INN [ChemIDplus:]
synonym: "proflavinum" RELATED INN [ChemIDplus:]
synonym: "2,8-Diaminoacridinium" RELATED [ChemIDplus:]
synonym: "3,6-Diaminoacridinium" RELATED [ChemIDplus:]
synonym: "C13H11N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2cc3ccc(N)cc3nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51803

[Term]
id: CHEBI:51245
name: phenanthridines
is_a: CHEBI:39206

[Term]
id: CHEBI:59056
name: EDTA methidiumpropylamide
def: "A combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe." []
synonym: "[(carboxymethyl){2-[(carboxymethyl){2-[(3-{[4-(3,8-diamino-5-methylphenanthridinium-6-yl)phenyl]amino}propyl)amino]-2-oxoethyl}amino]ethyl}amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C33H39N7O7" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFGGLNMBUNROLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51245

[Term]
id: CHEBI:39268
name: dibenzothiazepine
synonym: "dibenzothiazepines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:39270
name: naphthofuran
synonym: "naphthofurans" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:26604
name: santonin
synonym: "santonins" RELATED [ChEBI:]
synonym: "santonin" EXACT [ChEBI:]
is_a: CHEBI:39270

[Term]
id: CHEBI:16363
name: alpha-santonin
alt_id: CHEBI:10331
alt_id: CHEBI:26603
alt_id: CHEBI:12342
alt_id: CHEBI:22468
def: "A santonin that has formula C15H18O3." []
synonym: "(-)-alpha-Santonin" RELATED [NIST Chemistry WebBook:]
synonym: "(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "Santoninic anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-Santonin" RELATED [NIST Chemistry WebBook:]
synonym: "6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone" RELATED [NIST Chemistry WebBook:]
synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Santonin" EXACT [KEGG COMPOUND:]
synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJHDMGJURBVLLE-BOCCBSBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26604

[Term]
id: CHEBI:16850
name: 1,2-dihydro-alpha-santonin
alt_id: CHEBI:20207
alt_id: CHEBI:11154
alt_id: CHEBI:502
def: "A naphthofuran obtained by selective hydrogenation of the 1,2-position of alpha-santonin." []
synonym: "(+)-1,2-dihydro-alpha-santonin" RELATED [ChEBI:]
synonym: "dihydrosantonin" RELATED [ChEBI:]
synonym: "(+)-dihydro-alpha-santonin" RELATED [ChEBI:]
synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dihydro-alpha-santonin" EXACT [ChemIDplus:]
synonym: "1,2-Dihydrosantonin" RELATED [KEGG COMPOUND:]
synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYHGCPJCCQBRMP-BOCCBSBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39270

[Term]
id: CHEBI:28356
name: beta-santonin
alt_id: CHEBI:22854
alt_id: CHEBI:10442
def: "A santonin that has formula C15H18O3." []
synonym: "(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Santonin" EXACT [KEGG COMPOUND:]
synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJHDMGJURBVLLE-OMSPQPPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26604

[Term]
id: CHEBI:39432
name: furochromene
synonym: "furochromenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:39433
name: azulenofuran
synonym: "azulenofurans" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:39441
name: benzothienopyrimidine
synonym: "benzothienopyrimidines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:26979

[Term]
id: CHEBI:1263
name: 2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine
is_a: CHEBI:39441

[Term]
id: CHEBI:46732
name: pyrroloisoindole
synonym: "pyrroloisoindoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:46830
name: cyclopentacyclononaoxirene
synonym: "cyclopentacyclononaoxirenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:46980
name: pyrimidobenzothiazine
synonym: "pyrimidobenzothiazines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46985
name: thienopyrroloimidazole
synonym: "thienopyrroloimidazoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:47804
name: dibenzoazepine
synonym: "dibenzoazepine" EXACT [ChEBI:]
synonym: "dibenzazepine" RELATED [ChEBI:]
synonym: "dibenzoazepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:9738
name: trimipramine
def: "A dibenzoazepine that has formula C20H26N2." []
synonym: "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine" RELATED [NIST Chemistry WebBook:]
synonym: "trimeproprimine" RELATED [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:]
synonym: "RP-7162" RELATED [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sapilent" RELATED [ChemIDplus:]
synonym: "beta-methylimipramine" RELATED [NIST Chemistry WebBook:]
synonym: "Trimipramine" EXACT [ChemIDplus:]
synonym: "Trimeprimine" RELATED [ChemIDplus:]
synonym: "C20H26N2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(CN(C)C)CN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:47804

[Term]
id: CHEBI:47780
name: clomipramine
alt_id: CHEBI:3754
alt_id: CHEBI:47359
def: "A dibenzoazepine that has formula C19H23ClN2." []
synonym: "3-chloroimipramine" RELATED [ChemIDplus:]
synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "monochlorimipramine" RELATED [NIST Chemistry WebBook:]
synonym: "chlorimipramine" RELATED [NIST Chemistry WebBook:]
synonym: "G 34586" RELATED [NIST Chemistry WebBook:]
synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clomipramine" EXACT [KEGG COMPOUND:]
synonym: "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:]
synonym: "C19H23ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47804
is_a: CHEBI:36809

[Term]
id: CHEBI:47781
name: desipramine
alt_id: CHEBI:4448
alt_id: CHEBI:47393
def: "A dibenzoazepine that has formula C18H22N2." []
synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" RELATED [ChemIDplus:]
synonym: "DMI" RELATED [ChemIDplus:]
synonym: "desipramina" RELATED INN [ChEBI:]
synonym: "monodemethylimipramine" RELATED [ChemIDplus:]
synonym: "norimipramine" RELATED [NIST Chemistry WebBook:]
synonym: "N-(3-methylaminopropyl)iminobibenzyl" RELATED [ChemIDplus:]
synonym: "desipramine" RELATED INN [ChEBI:]
synonym: "demethylimipramine" RELATED [ChemIDplus:]
synonym: "desipraminum" RELATED INN [ChEBI:]
synonym: "Desipramin" RELATED [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "desmethylimipramine" RELATED [NIST Chemistry WebBook:]
synonym: "desipramine" RELATED INN [ChEBI:]
synonym: "Desipramine" EXACT [KEGG COMPOUND:]
synonym: "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE" RELATED [PDBeChem:]
synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47804
is_a: CHEBI:36809

[Term]
id: CHEBI:47499
name: imipramine
alt_id: CHEBI:5881
alt_id: CHEBI:47498
def: "A dibenzoazepine that has formula C19H24N2." []
synonym: "imipramine" RELATED INN [ChemIDplus:]
synonym: "Antideprin" RELATED BRAND_NAME [DrugBank:]
synonym: "imipraminum" RELATED INN [ChemIDplus:]
synonym: "Imipramin" RELATED [ChEBI:]
synonym: "imizine" RELATED [NIST Chemistry WebBook:]
synonym: "Melipramine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Imipramine" EXACT [KEGG COMPOUND:]
synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" RELATED [NIST Chemistry WebBook:]
synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:]
synonym: "Irmin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:]
synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCGWQEUPMDMJNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47804
is_a: CHEBI:36809

[Term]
id: CHEBI:47782
name: lofepramine
def: "A dibenzoazepine that has formula C26H27ClN2O." []
synonym: "4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon" RELATED [ChemIDplus:]
synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone" RELATED [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lofepramine" EXACT [ChemIDplus:]
synonym: "Lopramine" RELATED [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone" RELATED [ChEBI:]
synonym: "C26H27ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAPNXPWPAUFAJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36809
is_a: CHEBI:47804

[Term]
id: CHEBI:51137
name: mianserin
def: "A dibenzoazepine that has formula C18H20N2." []
synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "mianserine" RELATED INN [WHO MedNet:]
synonym: "mianserina" RELATED INN [WHO MedNet:]
synonym: "mianserin" RELATED INN [WHO MedNet:]
synonym: "mianserinum" RELATED INN [WHO MedNet:]
synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine" RELATED [ChemIDplus:]
synonym: "C18H20N2" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCN2C(C1)c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEQUQVLFIPOEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47804

[Term]
id: CHEBI:3387
name: carbamazepine
alt_id: CHEBI:115086
def: "An iminostilbene derivative with a carbamoyl group at the azepine nitrogen, used as an anticonvulsant." []
synonym: "5-Carbamoyl-5H-dibenz(b,f)azepine" RELATED [ChemIDplus:]
synonym: "5H-Dibenz(b,f)azepine-5-carboxamide" RELATED [ChemIDplus:]
synonym: "5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamazepinum" RELATED INN [ChemIDplus:]
synonym: "5-Carbamyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:]
synonym: "5-carbamoyl-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:]
synonym: "carbamazepina" RELATED INN [ChemIDplus:]
synonym: "carbamazepine" RELATED INN [ChemIDplus:]
synonym: "5-Carbamoyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:]
synonym: "Carbamazepen" RELATED [ChemIDplus:]
synonym: "C15H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47804

[Term]
id: CHEBI:47975
name: imidazoquinazoline
synonym: "imidazoquinazolines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:142290
name: anagrelide
def: "A 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions." []
synonym: "anagrelida" RELATED INN [ChemIDplus:]
synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-]quinazolin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "anagrelide" RELATED INN [ChemIDplus:]
synonym: "anagrelidum" RELATED INN [ChemIDplus:]
synonym: "C10H7Cl2N3O" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTBXOEAOVRKTNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47975

[Term]
id: CHEBI:47976
name: pyrimidopurine
synonym: "pyrimidopurines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48133
name: pyrroloindole
synonym: "pyrroloindoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:48134
name: pyrimidobenzoxazine
synonym: "pyrimidobenzoxazines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:48338
name: pyrazinoisoquinoline
synonym: "pyrazinoisoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:48593
name: benzocycloheptapyridine
synonym: "benzocycloheptapyridines" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:291342
name: desloratadine
def: "Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an  antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness." []
synonym: "8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "descarboethoxyloratadine" RELATED [ChemIDplus:]
synonym: "8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" RELATED [ChemIDplus:]
synonym: "DESLORATADINE" EXACT [ChEMBL:]
synonym: "desloratadine" RELATED INN [KEGG DRUG:]
synonym: "8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" RELATED [ChEMBL:]
synonym: "C19H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48593

[Term]
id: CHEBI:48719
name: thienobenzothiophene
synonym: "thienobenzothiophenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38106

[Term]
id: CHEBI:48835
name: phenanthrolines
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:48864
name: benzothiadiazole
synonym: "benzothiadiazoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48888
name: pyridoindole
synonym: "pyridoindoles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48892
name: cyclopentaimidazothiazole
synonym: "cyclopentaimidazothiazoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48900
name: thiazoloisoindole
synonym: "thiazoloisoindoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:41136
name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
is_a: CHEBI:48900

[Term]
id: CHEBI:45971
name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
is_a: CHEBI:48900

[Term]
id: CHEBI:48903
name: naphthothiazole
synonym: "naphthothiazoles" RELATED [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:26979

[Term]
id: CHEBI:48904
name: benzoimidazothiazole
synonym: "benzoimidazothiazoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:1284
name: 2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole
is_a: CHEBI:48904

[Term]
id: CHEBI:48906
name: thiazoloindole
synonym: "thiazoloindoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48908
name: triazolobenzothiazole
synonym: "triazolobenzothiazoles" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:41032
name: 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium
is_a: CHEBI:48908

[Term]
id: CHEBI:50840
name: dibenzoxazepine
is_a: CHEBI:26979

[Term]
id: CHEBI:50841
name: loxapine
alt_id: CHEBI:50839
alt_id: CHEBI:6548
def: "A dibenzoxazepine that has formula C18H18ClN3O." []
synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxilapine" RELATED [ChemIDplus:]
synonym: "loxapinum" RELATED INN [ChemIDplus:]
synonym: "2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine" RELATED [NIST Chemistry WebBook:]
synonym: "loxapine" RELATED INN [ChemIDplus:]
synonym: "Cloxazepine" RELATED BRAND_NAME [DrugBank:]
synonym: "loxapina" RELATED INN [ChemIDplus:]
synonym: "Loxapine" EXACT [KEGG COMPOUND:]
synonym: "C18H18ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50840

[Term]
id: CHEBI:50918
name: pyrroloquinoline
synonym: "pyrroloquinolines" RELATED [ChEBI:]
synonym: "pyrroloquinoline" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:26461
name: pyrroloquinoline cofactor
is_a: CHEBI:50918

[Term]
id: CHEBI:50930
name: thioxanthenes
def: "Thioxanthene and its substitution derivatives." []
is_a: CHEBI:26979

[Term]
id: CHEBI:51052
name: lucanthone
alt_id: CHEBI:19039
alt_id: CHEBI:6552
def: "A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." []
synonym: "1-((2-(diethylamino)ethyl)amino)-4-methylthioxanthen-9-one" RELATED [ChemIDplus:]
synonym: "1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "lucanthone" RELATED INN [ChemIDplus:]
synonym: "lucantona" RELATED INN [ChemIDplus:]
synonym: "lucanthonum" RELATED INN [ChemIDplus:]
synonym: "Lucanthone" EXACT [KEGG COMPOUND:]
synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50930

[Term]
id: CHEBI:52768
name: hycanthone
def: "A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." []
synonym: "Hycanthon" RELATED [ChemIDplus:]
synonym: "hycanthonum" RELATED INN [ChemIDplus:]
synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one" RELATED [ChemIDplus:]
synonym: "Lucanthone metabolite" RELATED [ChemIDplus:]
synonym: "hicantona" RELATED INN [ChemIDplus:]
synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChemIDplus:]
synonym: "1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "hycanthone" RELATED INN [KEGG DRUG:]
synonym: "1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChEBI:]
synonym: "Hycanthone" EXACT [KEGG DRUG:]
synonym: "C20H24N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFZWMTSUNYWVBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50930

[Term]
id: CHEBI:51109
name: 4-bora-3a,4a-diaza-s-indacene
def: "Molecules that contain a 4-bora-3a,4a-diaza-s-indacene skeleton." []
synonym: "4-bora-3a,4a-diaza-s-indacenes" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:36749

[Term]
id: CHEBI:51108
name: BODIPY compound
def: "A compound that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." []
synonym: "BODIPY compounds" RELATED [ChEBI:]
is_a: CHEBI:51109

[Term]
id: CHEBI:51107
name: 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
def: "A BODIPY compound that has formula C9H7BF2N2." []
synonym: "BODIPY" RELATED [ChEBI:]
synonym: "difluoro{2-[(2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrolato-kappaN}boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7BF2N2" RELATED FORMULA [ChEBI:]
synonym: "F[B-]1(F)n2cccc2C=C2C=CC=[N+]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUHHEAYOTAJBPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51108

[Term]
id: CHEBI:51935
name: BODIPY TR methyl ester
def: "A BODIPY dye that has formula C22H17BF2N2O3S." []
synonym: "CellTrace BODIPY TR methyl ester" RELATED [ChEBI:]
synonym: "difluoro{methyl [4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetatato}boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H17BF2N2O3S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQMDVGPFFTVIIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:51905
name: calcein red-orange
def: "A BODIPY dye-based amide conjugate." []
synonym: "[(acetyloxy)methyl N(2),N(2)-bis{2-[(acetyloxy)methoxy]-2-oxoethyl}-N(6)-(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}propanoyl)lysinatato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calcein R-O" RELATED [ChEBI:]
synonym: "C35H42BF2N5O13" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H42BF2N5O13/c1-23(44)51-20-54-33(48)18-41(19-34(49)55-21-52-24(2)45)31(35(50)56-22-53-25(3)46)8-4-5-15-40-32(47)14-12-26-9-10-27-17-28-11-13-30(29-7-6-16-39-29)43(28)36(37,38)42(26)27/h6-7,9-11,13,16-17,31,39H,4-5,8,12,14-15,18-22H2,1-3H3,(H,40,47)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFHBUNFOPLJWOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:51123
name: BODIPY dye
def: "A dye molecule that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." []
synonym: "BODIPY dyes" RELATED [ChEBI:]
is_a: CHEBI:51108

[Term]
id: CHEBI:51122
name: 4,4-difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
def: "A BODIPY dye that has formula C19H18BF2IN2." []
synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(4-iodophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18BF2IN2" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VPZZHCAOEMWMSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:51124
name: 4,4-difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
def: "A BODIPY dye that has formula C19H19BF2N2." []
synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(phenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H19BF2N2" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(23,21)22/h5-11H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFNRXPJMRSOECW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:52116
name: DND-26 dye
def: "A BODIPY dye that has formula C18H25BF2N4O." []
synonym: "(N-[2-(dimethylamino)ethyl]-3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "LysoTracker Green DND-26" RELATED [ChEBI:]
synonym: "C18H25BF2N4O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXZBATLAPYSXND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:52117
name: DND-99 dye
def: "A BODIPY dye that has formula C20H24BF2N5O." []
synonym: "LysoTracker Red DND-99" RELATED [ChEBI:]
synonym: "(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}-N-[2-(dimethylamino)ethyl]propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24BF2N5O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYYUXMKNXUZBMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51123

[Term]
id: CHEBI:51226
name: epicocconone
def: "A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum." []
synonym: "Lightning Fast" RELATED [ChEBI:]
synonym: "Lava Purple" RELATED [ChEBI:]
synonym: "(6S,9aS)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deep Purple" RELATED [ChEBI:]
synonym: "C23H22O7" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C=C\\C=C\\C(=O)\\C=C(O)\\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKMBMIMLVFMXRW-LYYFRFARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:51962
name: naftalofos
def: "An organic heterotricyclic compound that has formula C16H16NO6P." []
synonym: "Rametin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "ENT 25567" RELATED [ChemIDplus:]
synonym: "phtalophos" RELATED [ChemIDplus:]
synonym: "Bayer 25820" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2-[(diethoxyphosphoryl)oxy]-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "naftalofos" RELATED INN [ChemIDplus:]
synonym: "N-hydroxynaphthalimide diethyl phosphate" RELATED [ChemIDplus:]
synonym: "Maretin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "naftalofosum" RELATED INN [ChemIDplus:]
synonym: "S-940" RELATED [ChemIDplus:]
synonym: "naphthalophos" RELATED [ChemIDplus:]
synonym: "C16H16NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNSIFYWAPWSAIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:52995
name: molybdopterin synthase intermediate
def: "An organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system." []
synonym: "(2-amino-7-hydroxy-4-oxo-6-sulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N5O7PS" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKOHPNNPOQMIGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:53665
name: oxazinoquinoline
def: "Any organic heterotricyclic compound based on a skeleton comprised of an oxazine ring fused onto a quinoline system." []
synonym: "oxazinoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:7731
name: ofloxacin
alt_id: CHEBI:100146
def: "A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication." []
synonym: "9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "OFLX" RELATED [KEGG DRUG:]
synonym: "ofloxacin" RELATED INN [KEGG DRUG:]
synonym: "8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid" RELATED [ChEMBL:]
synonym: "C18H20FN3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53665
is_a: CHEBI:37143

[Term]
id: CHEBI:53792
name: pyridochromene
def: "An organic heterotricyclic compound composed of a pyridine ring fused to a chromene." []
synonym: "pyridochromenes" RELATED [ChEBI:]
synonym: "chromenopyridine" RELATED [ChEBI:]
synonym: "chromenopyridines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:53802
name: dibenzooxazepine
def: "An organic heterotricyclic compound consisting of two benzene rings fused to a seven-membered ring containing one oxygen and one nitrogen atom." []
synonym: "dibenzoxazepine" RELATED [ChEBI:]
synonym: "dibenzoxazepines" RELATED [ChEBI:]
synonym: "dibenzooxazepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:2675
name: amoxapine
def: "A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position." []
synonym: "amoxapine" RELATED INN [KEGG DRUG:]
synonym: "amoxapina" RELATED INN [ChemIDplus:]
synonym: "amoxapinum" RELATED INN [ChemIDplus:]
synonym: "2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine" RELATED [NIST Chemistry WebBook:]
synonym: "Desmethylloxapin" RELATED [ChemIDplus:]
synonym: "C17H16ClN3O" RELATED FORMULA [KEGG DRUG:]
synonym: "Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53802
is_a: CHEBI:36809

[Term]
id: CHEBI:60326
name: pyrimidobenzodiazepine
def: "Any three-ring heterocyclic compound with a skeleton consisting of a pyrimidine ring fused to a benzodiazepine bicycle." []
synonym: "pyrimidobenzodiazepines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:60325
name: XMD8-92
def: "A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent.  It is an inhibitor of the BMK1 kinase pathway." []
synonym: "2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H30N6O3" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QAPAJIZPZGWAND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60326

[Term]
id: CHEBI:60482
name: triazolophthalazine
def: "An organic heterotricyclic compound comprising a triazole ring fused to a phthalazine ring system." []
synonym: "triazolophthalazines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:60480
name: 3-methyl-1,2,4-triazolo[3,4-a]phthalazine
def: "A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position." []
synonym: "3-methyl-s-triazolo[3,4-a]phthalazine" RELATED [ChemIDplus:]
synonym: "3-methyl[1,2,4]triazolo[3,4-a]phthalazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyltriazolophthalazine" RELATED [ChemIDplus:]
synonym: "C10H8N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1nnc2c3ccccc3cnn12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAADZFBBHXCGLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60482

[Term]
id: CHEBI:49465
name: 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid
def: "An organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents." []
synonym: "[(2R,3S,4aR,5aS,10aR,11R,11aS)-11-hydroxy-3-(methoxymethoxy)-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUTGPEQQPCQQSZ-RQHZCWAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:26979

[Term]
id: CHEBI:61692
name: pyridoisoquinoline
def: "An organic heterotricyclic compound composed of a pyridine ring fused to an isoquinoline." []
synonym: "pyridoisoquinolines" RELATED [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:63169
name: pyranopterin
def: "An organic heterotricyclic compound that consists of a pterin ring system having a pyran ring ortho-fused at any position." []
synonym: "pyranopterins" RELATED [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:36468
name: polycyclic ether
synonym: "polycyclic ethers" RELATED [ChEBI:]
is_a: CHEBI:37406
is_a: CHEBI:38166

[Term]
id: CHEBI:44658
name: okadaic acid
alt_id: CHEBI:44655
alt_id: CHEBI:7733
def: "A polycyclic ether that has formula C44H68O13." []
synonym: "9,10-Deepithio-9,10-didehydroacanthifolicin" RELATED [ChemIDplus:]
synonym: "(2R)-2-hydroxy-3-{(2S,5R,6R,8S)-5-hydroxy-8-[(2R,3E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H68O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNDVLZJODHBUFM-WFXQOWMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468

[Term]
id: CHEBI:59525
name: 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol
def: "A trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings." []
synonym: "1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H24O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJZKPEAYONAPBB-MRBBLFKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:36468

[Term]
id: CHEBI:59526
name: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol
alt_id: CHEBI:61262
def: "A trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence." []
synonym: "(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H30O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDRIXSJOPKVWKM-HXGIDPQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:38164

[Term]
id: CHEBI:7569
name: nigericin
alt_id: CHEBI:530451
def: "A polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus." []
synonym: "Helixin C" RELATED [ChemIDplus:]
synonym: "Polyetherin A" RELATED [ChemIDplus:]
synonym: "(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azalomycin M" RELATED [ChemIDplus:]
synonym: "C40H68O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DANUORFCFTYTSZ-SJSJOXFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468

[Term]
id: CHEBI:60927
name: ciguatoxin JKLM ring fragment
def: "A polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin." []
synonym: "1-[(2R,3S,4S,4'S,4aR,5aS,7R,8S,9aR,10S,11S,11aS)-4',7,11-trihydroxy-3,4,10-trimethyldodecahydro-3H,3'H-spiro[dipyrano[3,2-b:2',3'-f]oxepine-2,2'-furan]-8-yl]acetone" EXACT IUPAC_NAME [IUPAC:]
synonym: "JKLM ring" RELATED [ChEBI:]
synonym: "C21H34O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTJQHYLZWMYMGL-AWQRKESRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468

[Term]
id: CHEBI:61255
name: ciguatoxin HIJKLM ring fragment
def: "A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." []
synonym: "(2R,2'R,3'S,4S,4a'R,6'R,7a'S,8a'R,9'S,10'S,10a'S,13'S,14'S,14a'R,15a'S,16a'R,17a'S)-3'-(hydroxymethyl)-3',6',9',13',14'-pentamethylicosahydro-1'H,3H-spiro[furan-2,12'-pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine]-2',4,10'-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H48O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O10/c1-13-6-18-19(35-20-9-23(32)28(5,12-30)38-21(20)7-13)8-22-25(36-18)15(3)24(33)27-26(37-22)14(2)16(4)29(39-27)10-17(31)11-34-29/h13-27,30-33H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKGLZUAKKRKQLC-JGHKTXDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468

[Term]
id: CHEBI:61261
name: ciguatoxin IJKLM ring fragment
def: "A polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." []
synonym: "(2R,3'S,4'S,4a'R,5a'S,6a'R,8'R,9'S,11'S,12a'S,13a'R,14'S,15'S,15a'S)-9'-(hydroxymethyl)-3',4',11',14'-tetramethyloctadecahydro-3H-spiro[furan-2,2'-pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[3,2-b]oxocine]-8',15'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H42O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42O8/c1-12-8-16(11-26)24(28)32-18-10-19-21(30-17(18)9-12)14(3)20(27)23-22(31-19)13(2)15(4)25(33-23)6-5-7-29-25/h12-24,26-28H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,23-,24+,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJJQSMPHORHGHP-ZMPMLXEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:38164

[Term]
id: CHEBI:61270
name: ciguatoxin HIJKLM cyclic acetal
def: "A polycyclic ether comprising a linear sequence of sequence of six trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." []
synonym: "[(4'S,4aS,5aR,7R,8aS,9aR,10S,11S,11aS,13R,14S,15S,15aR,16aS,17aR,18aS,19aR)-4',11-dihydroxy-4a,7,10,14,15-pentamethyldocosahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-13,2'-furan]-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H50O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50O12/c1-14-6-19-20(39-21-9-24-31(5,43-22(21)7-14)13-37-26(42-24)10-25(34)35)8-23-28(40-19)16(3)27(36)30-29(41-23)15(2)17(4)32(44-30)11-18(33)12-38-32/h14-24,26-30,33,36H,6-13H2,1-5H3,(H,34,35)/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26?,27+,28-,29-,30+,31+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRRGAIHPWWMUAF-OZCQQQCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:59770

[Term]
id: CHEBI:61273
name: ciguatoxin IJKLM cyclic acetal
def: "A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring." []
synonym: "[(4aR,6R,7aS,8aR,9S,10S,10aS,12R,13S,14S,14aR,15aS,16aR,17aS)-10,10a-dihydroxy-6,9,13,14-tetramethyloctadecahydro-1H,3'H-spiro[1,3-dioxino[5,4-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-12,2'-furan]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H44O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44O11/c1-13-8-17-19(35-21-12-33-23(11-22(29)30)36-18(21)9-13)10-20-24(37-17)15(3)25(31)28(32)26(38-20)14(2)16(4)27(39-28)6-5-7-34-27/h13-21,23-26,31-32H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15-,16+,17+,18-,19-,20+,21+,23?,24-,25+,26-,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCRACEMMSIEVIP-HDJBMSHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:59770

[Term]
id: CHEBI:61274
name: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol
def: "A polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles." []
synonym: "(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H32O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12COC(CC(O)=O)O[C@@]1([H])\\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/b6-3-/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIJLRYHHAQASDW-YARZGITESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36468
is_a: CHEBI:59770

[Term]
id: CHEBI:61275
name: ciguatoxin
def: "Ciguatoxins are cyclic polyether toxins, derived from marine dinoflagellates, which are responsible for the symptoms of ciguatera poisoning. Ingestion of tropical and subtropical fin fish contaminated by ciguatoxins results in an illness characterised by neurological, cardiovascular and gastrointestinal disorders." []
synonym: "ciguatoxins" RELATED [ChEBI:]
is_a: CHEBI:36468

[Term]
id: CHEBI:36467
name: ciguatoxin CTX1B
def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin." []
synonym: "CTX 1" RELATED [ChemIDplus:]
synonym: "Ciguatoxin 1" RELATED [ChemIDplus:]
synonym: "(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pacific ciguatoxin 1" RELATED [ChemIDplus:]
synonym: "CTX" RELATED [ChEBI:]
synonym: "Ciguatoxin CTX 1" RELATED [ChemIDplus:]
synonym: "C60H86O19" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\\C=C\\[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYVRIXWNTVOIRD-LRHBOZQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61275

[Term]
id: CHEBI:61250
name: brevetoxin A
def: "A ciguatoxin comprising a linear sequence of ten trans-fused five-, six-, eight- and nine-membered rings." []
synonym: "Brevetoxin PbTx 1" RELATED [ChemIDplus:]
synonym: "Ptychodiscus brevis toxin 1" RELATED [ChemIDplus:]
synonym: "2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C49H70O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C\\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGVIMUPHKPHTKF-HQUFVKSZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61275

[Term]
id: CHEBI:61277
name: ciguatoxin CTX3C
def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran." []
synonym: "CTX-3C" RELATED [ChemIDplus:]
synonym: "Ciguatoxin 3C" RELATED [ChemIDplus:]
synonym: "(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-5',12',26'-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ciguatoxin CTX 3C" RELATED [ChemIDplus:]
synonym: "C57H82O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFXGFCYTZARNGN-YUTMJQEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61275

[Term]
id: CHEBI:61279
name: 51-hydroxy ciguatoxin CTX3C
def: "A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring." []
synonym: "51-hydroxy-ciguatoxin 3C" RELATED [ChEBI:]
synonym: "(1'S,2R,2'S,4S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,5',12',26'-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "51-hydroxy CTX3C" RELATED [ChEBI:]
synonym: "C57H82O17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTZIBNUSGFFVMD-UWUFDLAESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61275

[Term]
id: CHEBI:38163
name: organic heterotetracyclic compound
synonym: "organic heterotetracyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:38303
name: azirinopyrroloindole
synonym: "azirinopyrroloindoles" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38512
name: dibenzoquinolizine
synonym: "dibenzoquinolizines" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38518
name: benzophenanthridine
synonym: "benzophenanthridines" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38517
name: benzophenanthridine alkaloid
synonym: "benzophenanthridine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38518

[Term]
id: CHEBI:17183
name: sanguinarine
alt_id: CHEBI:9022
alt_id: CHEBI:26601
alt_id: CHEBI:15064
def: "A benzophenanthridine alkaloid that has formula C20H14NO4." []
synonym: "13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sanguinarine" EXACT [KEGG COMPOUND:]
synonym: "13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium" RELATED [ChEBI:]
synonym: "C20H14NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38517

[Term]
id: CHEBI:17209
name: dihydrosanguinarine
alt_id: CHEBI:4584
alt_id: CHEBI:23766
alt_id: CHEBI:14161
def: "A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine." []
synonym: "dihydroavicine" RELATED [ChEBI:]
synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrosanguinarine" EXACT [KEGG COMPOUND:]
synonym: "13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:]
synonym: "13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:]
synonym: "C20H15NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIUHLXZTZWTVFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17183
is_a: CHEBI:38517

[Term]
id: CHEBI:17789
name: dihydrochelirubine
alt_id: CHEBI:14145
alt_id: CHEBI:4557
alt_id: CHEBI:23734
def: "A benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10." []
synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrochelirubine" EXACT [KEGG COMPOUND:]
synonym: "13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:]
synonym: "C21H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPXUJRDPZQUCNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38517

[Term]
id: CHEBI:18029
name: dihydromacarpine
alt_id: CHEBI:23753
alt_id: CHEBI:4571
alt_id: CHEBI:14156
def: "A benzophenanthridine alkaloid that is dihydrosanguinarine bearing two methoxy substituents." []
synonym: "5,7-dimethoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "13,14-dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:]
synonym: "Dihydromacarpine" EXACT [KEGG COMPOUND:]
synonym: "13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:]
synonym: "C22H19NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTVFIUBAXAZKSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38517

[Term]
id: CHEBI:15878
name: 10-hydroxydihydrosanguinarine
alt_id: CHEBI:704
alt_id: CHEBI:11306
alt_id: CHEBI:19115
def: "A benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position." []
synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-Hydroxydihydrosanguinarine" EXACT [KEGG COMPOUND:]
synonym: "C20H15NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYMYPMGPARAZNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:17183
is_a: CHEBI:38517

[Term]
id: CHEBI:28954
name: fagaronine
alt_id: CHEBI:4968
alt_id: CHEBI:24011
def: "A benzophenanthridine alkaloid that has formula C21H20NO4." []
synonym: "2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fagaronine" EXACT [KEGG COMPOUND:]
synonym: "C21H20NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OOKZVPUCASIEBL-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38517

[Term]
id: CHEBI:60279
name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
def: "A partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5." []
synonym: "5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H27BrN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVFRRJQWRZFDLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38518

[Term]
id: CHEBI:38834
name: benzofurochromene
synonym: "benzofurochromenes" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104

[Term]
id: CHEBI:16114
name: medicarpin
alt_id: CHEBI:14576
alt_id: CHEBI:25177
alt_id: CHEBI:18492
def: "A benzofurochromene that has formula C16H14O4." []
synonym: "9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2c][1]benzopyran-3-ol" RELATED [ChEBI:]
synonym: "C16H14O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2C3COc4cc(O)ccc4C3Oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38834

[Term]
id: CHEBI:6714
name: (+)-medicarpin
def: "A medicarpin that has formula C16H14O4." []
synonym: "(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Medicarpin" RELATED [KEGG COMPOUND:]
synonym: "3-Hydroxy-9-methoxypterocarpan" RELATED [KEGG COMPOUND:]
synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-CZUORRHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16114

[Term]
id: CHEBI:100
name: (-)-medicarpin
def: "A medicarpin that has formula C16H14O4." []
synonym: "medicarpin" RELATED [ChemIDplus:]
synonym: "(-)-Medicarpin" EXACT [KEGG COMPOUND:]
synonym: "(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-BBRMVZONSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16114

[Term]
id: CHEBI:39265
name: dibenzonaphthyridine
synonym: "dibenzonaphthyridines" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38964
name: calycanine
def: "A dibenzonaphthyridine that has formula C16H10N2." []
synonym: "dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ncc1c3ccccc3ncc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZHOANKNVRPRGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39265

[Term]
id: CHEBI:39266
name: azatetracycloalkane
synonym: "azatetracycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:39267
name: oxatetracycloalkane
synonym: "oxatetracycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104

[Term]
id: CHEBI:48156
name: benzopyrrolopteridine
synonym: "benzopyrrolopteridines" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:48346
name: pyrazinopyridoindole
synonym: "pyrazinopyridoindoles" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:48631
name: pyridocarbazole
synonym: "pyridocarbazoles" RELATED [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:49316
name: isoquinolinonaphthyridine
synonym: "isoquinolinonaphthyridines" RELATED [ChEBI:]
synonym: "isoquinolinonaphthyridine" EXACT [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:50359
name: naphthoisochromene
synonym: "naphthoisochromene" EXACT [ChEBI:]
synonym: "naphthoisochromenes" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:38163

[Term]
id: CHEBI:48480
name: thermorubin A
def: "A naphthoisochromene that has formula C32H24O12." []
synonym: "{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acid" RELATED [ChemIDplus:]
synonym: "Thermorubin" RELATED [ChemIDplus:]
synonym: "C32H24O12" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GGEDVBUCHDZLTH-MOSHPQCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50359

[Term]
id: CHEBI:48516
name: thermorubin
def: "Antibiotic substance produced by Thermoactinomyces antibioticus." []
is_a: CHEBI:25807

[Term]
id: CHEBI:3170
name: brazilin
def: "A red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood)." []
synonym: "Brazilin" EXACT [KEGG COMPOUND:]
synonym: "Natural Red 24" RELATED [ChEBI:]
synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "brasilin" RELATED [ChemIDplus:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWHUTZOCTZJUKC-JKSUJKDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:51686
name: haematoxylin
def: "An organic heterotetracyclic compound that has formula C16H14O6." []
synonym: "hematoxylin" RELATED [ChemIDplus:]
synonym: "hematoxilina" RELATED [ChEBI:]
synonym: "7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hematoxyline" RELATED [ChEBI:]
synonym: "7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:]
synonym: "Haematoxylin" EXACT [ChEBI:]
synonym: "C16H14O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:51684
name: (-)-haematoxylin
def: "A haematoxylin that has formula C16H14O6." []
synonym: "(6aR,11bS)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-CJNGLKHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51686

[Term]
id: CHEBI:5601
name: (+)-haematoxylin
def: "A haematoxylin that has formula C16H14O6." []
synonym: "cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:]
synonym: "Haematoxylin" RELATED [KEGG COMPOUND:]
synonym: "hydroxybrazilin" RELATED [ChemIDplus:]
synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-hematoxylin" RELATED [ChemIDplus:]
synonym: "(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:]
synonym: "hydroxybrasilin" RELATED [ChemIDplus:]
synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc1c(O)c(O)ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-XJKSGUPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51686

[Term]
id: CHEBI:50940
name: tetracyclic antidepressant
def: "An antidepressant whose molecular structure consists of four ring-like structures in a T-shape." []
synonym: "piperazinoazepine antidepressant" RELATED [ChEBI:]
synonym: "tetracyclic antidepressants" RELATED [ChEBI:]
synonym: "antidepresivos tetraciclicos" RELATED [ChEBI:]
synonym: "antidepresivo tetraciclico" RELATED [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:52169
name: nile red dye
def: "An organic heterotetracyclic compound that has formula C20H18N2O2." []
synonym: "9-(diethylamino)-5H-benzo[a]phenoxazin-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2nc3c(cc(=O)c4ccccc34)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOFUROIFQGPCGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:52994
name: precursor Z
def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system." []
synonym: "cPMP" RELATED [ChEBI:]
synonym: "8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4H,6H)-dione 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWFXLXMPGSLEOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104
is_a: CHEBI:38101
relationship: is_conjugate_acid_of CHEBI:59648

[Term]
id: CHEBI:53097
name: 8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide
def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system." []
synonym: "8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGQUKWWNQLHTIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104
is_a: CHEBI:38101

[Term]
id: CHEBI:53330
name: 2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile
def: "An organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions." []
synonym: "4,6-diamino-1,8-bis(trimethylsilyl)-5,9c-diazacyclopenta[jk]fluorene-2,3,7-tricarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H23N7Si2" RELATED FORMULA [ChEBI:]
synonym: "C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFXCJFQICVRUFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:60210
name: precursor Z hydrate
def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z." []
synonym: "cPMP" RELATED [SUBMITTER:]
synonym: "(4aR,5aR,11aR,12aS)-8-amino-2,12,12-trihydroxy-4a,5a,6,9,11,11a,12,12a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic pyranopterin monophosphate" RELATED [ChEBI:]
synonym: "precursor Z, hydrated" RELATED [SUBMITTER:]
synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104
is_a: CHEBI:38101

[Term]
id: CHEBI:38164
name: organic heteropentacyclic compound
synonym: "organic heteropentacyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:16470
name: glyceollin
alt_id: CHEBI:24342
alt_id: CHEBI:5444
alt_id: CHEBI:14332
def: "An organic heteropentacyclic compound that has formula C20H18O5." []
synonym: "(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyceollin" EXACT [KEGG COMPOUND:]
synonym: "(-)-Glyceollin I" RELATED [KEGG COMPOUND:]
synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIFYYPKWOQSCRI-AZUAARDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:48210
name: cyclopentafurofurochromene
synonym: "cyclopentafurofurochromenes" RELATED [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:38104

[Term]
id: CHEBI:22271
name: aflatoxin
def: "Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins" []
synonym: "aflatoxins" RELATED [ChEBI:]
is_a: CHEBI:48210

[Term]
id: CHEBI:2504
name: aflatoxin B1
def: "An aflatoxin that has formula C17H12O6." []
synonym: "Aflatoxin B1" EXACT [KEGG COMPOUND:]
synonym: "2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione" RELATED [ChemIDplus:]
synonym: "(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQIQSTLJSLGHID-WNWIJWBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22271

[Term]
id: CHEBI:53106
name: aflatoxin B1 8,9-dihydrodiol
def: "An aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis." []
synonym: "(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H14O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRZBEIPOZPNWID-MIOCFURKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22271

[Term]
id: CHEBI:30725
name: aflatoxin B1 exo-8,9-epoxide
def: "An aflatoxin that has formula C17H12O7." []
synonym: "Aflatoxin B1 2,3-epoxide" RELATED [ChemIDplus:]
synonym: "Aflatoxin B1 exo-8,9-oxide" RELATED [ChemIDplus:]
synonym: "2,3-Epoxyaflatoxin B1" RELATED [ChemIDplus:]
synonym: "(6aS,7aS,8aR,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aflatoxin B1-2,3-oxide" RELATED [ChemIDplus:]
synonym: "Aflatoxin B1 8,9-epoxide" RELATED [ChemIDplus:]
synonym: "C17H12O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHBXRZGALJGBPA-IRWJRLHMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22271

[Term]
id: CHEBI:2505
name: 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
def: "An aflatoxin that has formula C27H29N3O13S." []
synonym: "L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Afb1-gsh conjugate" RELATED [ChemIDplus:]
synonym: "aflatoxin B1 exo-8,9-epoxide-GSH" RELATED [ChEBI:]
synonym: "8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1" EXACT [KEGG COMPOUND:]
synonym: "Aflatoxin B1exo-8,9-epoxide-GSH" RELATED [KEGG COMPOUND:]
synonym: "Afb(1)-gsh" RELATED [ChemIDplus:]
synonym: "C27H29N3O13S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYDBAPNRLUDIAS-GPQHGYBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22271

[Term]
id: CHEBI:48209
name: aflatoxin B2
is_a: CHEBI:22271

[Term]
id: CHEBI:48626
name: pyranoindolizinoquinoline
synonym: "pyranoindolizinoquinolines" RELATED [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:30622
name: dipyridophenazine
def: "An organic heteropentacyclic compound that has formula C18H10N4." []
synonym: "dipyrido[3,2-a:2',3'-c]phenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dppz" RELATED [ChEBI:]
synonym: "C18H10N4" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BVQAWSJMUYMNQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:51248
name: Alexa Fluor 594
synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:51249
name: Alexa Fluor 594 meta-isomer
def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 594." []
synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWHCBZDWVYWWLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51248

[Term]
id: CHEBI:51250
name: Alexa Fluor 594 para-isomer
def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594." []
synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJIGIGGGBKHAAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51248

[Term]
id: CHEBI:51760
name: Alexa Fluor 546
def: "An organic heteropentacyclic compound that has formula C44H45Cl3N4NaO14S3." []
synonym: "Alexa Fluor 546 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "sodium 6-(2-carboxy-3,4,6-trichloro-5-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]thio}phenyl)-2,2,4,8,10,10-hexamethyl-3,4,5a,8,9,10,11,12a-octahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-12,14-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H45Cl3N4NaO14S3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Na+].CC1CC(C)(C)Nc2c1cc1c(Oc3c(c4=NC(C)(C)CC(C)c4cc3=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)c(Cl)c(Cl)c1C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAINTDRBUHCDPZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:51766
name: Alexa Fluor 568
synonym: "Alexa Fluor 568 carboxylic acid, succinimidyl ester" RELATED [ChEBI:]
synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:51767
name: Alexa Fluor 568 para-isomer
def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 568." []
synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBWNZHUGGRDAEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51766

[Term]
id: CHEBI:51768
name: Alexa Fluor 568 ortho-isomer
def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 568." []
synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" RELATED [ChEBI:]
synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJLBKHHGFYXTRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51766

[Term]
id: CHEBI:52112
name: DND-153 dye
def: "An organic heteropentacyclic compound that has formula C22H20N4O." []
synonym: "LysoSensor Green DND-153" RELATED [ChEBI:]
synonym: "3-{[2-(dimethylamino)ethyl]amino}-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H20N4O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H20N4O/c1-25(2)13-12-23-17-11-10-15-20-14(17)6-5-7-16(20)22(27)26-19-9-4-3-8-18(19)24-21(15)26/h3-11,23H,12-13H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYRLCJQODZGYDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38164

[Term]
id: CHEBI:52128
name: benzofurofurochromene
synonym: "benzofurofurochromenes" RELATED [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:38164

[Term]
id: CHEBI:52130
name: benzofuropyranochromene
is_a: CHEBI:38104
is_a: CHEBI:38164

[Term]
id: CHEBI:52127
name: (-)-glyceollin II
alt_id: CHEBI:91
alt_id: CHEBI:52085
def: "A benzofuropyranochromene that has formula C20H18O5." []
synonym: "(7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Glyceollin II" EXACT [KEGG COMPOUND:]
synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDJVLBCETGUEBO-AZUAARDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52130

[Term]
id: CHEBI:52086
name: glyceollin III
def: "A benzofuropyranochromene that has formula C20H18O5." []
synonym: "(2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIYTVBARXCVVHZ-RYGJVYDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52130

[Term]
id: CHEBI:52711
name: CellTracker red CMTPX
def: "A fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." []
is_a: CHEBI:38164

[Term]
id: CHEBI:52713
name: CellTracker red CMTPX 5-isomer
def: "The 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." []
synonym: "5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)28-14-13-27(15-31(28)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H,48,49)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRYMYEOAINPJDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52711

[Term]
id: CHEBI:52716
name: CellTracker red CMTPX 6-isomer
def: "The 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." []
synonym: "4-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:]
synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)31-15-27(13-14-28(31)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFKXVYPQJDQWTE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52711

[Term]
id: CHEBI:38165
name: organic heterooctacyclic compound
synonym: "organic heterooctacyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:38101
name: organonitrogen heterocyclic compound
def: "Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms." []
synonym: "organonitrogen heterocyclic compounds" RELATED [ChEBI:]
synonym: "heterocyclic organonitrogen compounds" RELATED [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:35352

[Term]
id: CHEBI:38077
name: polypyrrole
def: "A compound composed of two or more pyrrole units." []
synonym: "polypyrroles" RELATED [ChEBI:]
synonym: "PPys" RELATED [ChEBI:]
synonym: "poly(pyrrole)s" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:36317
name: tripyrrole
synonym: "tripyrroles" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38077

[Term]
id: CHEBI:36320
name: tripyrrin
def: "A tripyrrole that has formula C14H11N3." []
synonym: "2,5-bis(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "tripyrrin" EXACT [JCBN:]
synonym: "C14H11N3" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQURRFBHIHZJDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36317

[Term]
id: CHEBI:51590
name: cyclic tripyrrole
synonym: "cyclic tripyrroles" RELATED [ChEBI:]
is_a: CHEBI:47882
is_a: CHEBI:36317

[Term]
id: CHEBI:51589
name: subphthalocyanines
def: "Compounds containing a subphthalocyanine skeleton." []
is_a: CHEBI:51590

[Term]
id: CHEBI:51587
name: subphthalocyanine
def: "A cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines." []
synonym: "(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H14N6" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMJMHCXAGMRGBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51589
relationship: is_conjugate_acid_of CHEBI:51591

[Term]
id: CHEBI:51591
name: subphthalocyaninate(2-)
def: "A subphthalocyanine that has formula C24H12N6." []
synonym: "(1Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1,3(30),4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-28,29-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H12N6" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c3nc(nc4[n-]c(nc5[n-]c(n3)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H12N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOPACOBFGLQZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51589
relationship: is_conjugate_base_of CHEBI:51587

[Term]
id: CHEBI:51595
name: chloro(subphthalocyaninato)boron
def: "A subphthalocyanine that has formula C24H12BClN6." []
synonym: "chloro[2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenato(2-)-kappa(3)N(28),N(29),N(30)]boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H12BClN6" RELATED FORMULA [ChEBI:]
synonym: "Cl[B-]12n3c4N=C5c6ccccc6C(N=c6n1c(=Nc3c1ccccc41)c1ccccc61)=[N+]25" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H12BClN6/c26-25-30-19-13-7-1-2-8-14(13)20(30)28-22-17-11-5-6-12-18(17)24(32(22)25)29-23-16-10-4-3-9-15(16)21(27-19)31(23)25/h1-12H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMCAOQCUJYBTFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51589

[Term]
id: CHEBI:36316
name: dipyrrole
synonym: "dipyrroles" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38077

[Term]
id: CHEBI:36319
name: dipyrromethane
def: "A dipyrrole that has formula C9H10N2." []
synonym: "dipyrrylmethane" RELATED [JCBN:]
synonym: "di-2-pyrrolylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "di(1H-pyrrol-2-yl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-methylenebis(1H-pyrrole)" RELATED [ChEBI:]
synonym: "5,10-dihydrodipyrrin" RELATED [JCBN:]
synonym: "pyrromethane" RELATED [JCBN:]
synonym: "dipyrromethane" EXACT [JCBN:]
synonym: "2,2'-dipyrrolylmethane" RELATED [JCBN:]
synonym: "C9H10N2" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc[nH]1)c1ccc[nH]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBTPREHATAFBEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36316

[Term]
id: CHEBI:36749
name: dipyrrins
def: "Compounds containing two pyrrole rings linked through a methine group (-CH=)." []
synonym: "dipyrrins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36316

[Term]
id: CHEBI:36318
name: dipyrrin
def: "A dipyrrin thst consists of pyrrole bearing a pyrrol-2-ylidenemethyl substituent at the 2-position." []
synonym: "2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipyrromethene" RELATED [JCBN:]
synonym: "dipyrrin" EXACT [JCBN:]
synonym: "pyrromethene" RELATED [JCBN:]
synonym: "C9H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36749

[Term]
id: CHEBI:36376
name: cis-dipyrrin
def: "The cis-isomer of dipyrrin." []
synonym: "2-[(Z)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(c1ccc[nH]1)=C1/C=CC=N/1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-CLFYSBASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36318

[Term]
id: CHEBI:36377
name: trans-dipyrrin
def: "The trans-isomer of dipyrrin." []
synonym: "2-[(E)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(c1ccc[nH]1)=C1\\C=CC=N\\1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36318

[Term]
id: CHEBI:47038
name: pentapyrrole
synonym: "pentapyrroles" RELATED [ChEBI:]
is_a: CHEBI:38077

[Term]
id: CHEBI:47883
name: cyclic pentapyrrole
synonym: "cyclic pentapyrroles" RELATED [ChEBI:]
synonym: "macrocyclic pentapyrrole" RELATED [ChEBI:]
synonym: "macrocyclic pentapyrroles" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:47038
is_a: CHEBI:47882

[Term]
id: CHEBI:50286
name: sapphyrins
is_a: CHEBI:47883

[Term]
id: CHEBI:50287
name: substituted sapphyrin
synonym: "substituted sapphyrins" RELATED [ChEBI:]
synonym: "substituted sapphyrin" EXACT [ChEBI:]
is_a: CHEBI:50286

[Term]
id: CHEBI:50285
name: sapphyrin PCI-2000
def: "A substituted sapphyrin that has formula C44H57N5O2." []
synonym: "3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H57N5O2" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCO)c5C)c(CC)c4CC)c(C)c3CCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFNGZBCPFBLZOS-AGQGTFHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:50288
name: sapphyrin PCI-2051
def: "A substituted sapphyrin that has formula C74H115N7O16." []
synonym: "[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C74H115N7O16" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODODIHYPNIFHFG-VMJTVULPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:50289
name: sapphyrin PCI-2050
def: "A substituted sapphyrin that has formula C72H111N7O16." []
synonym: "[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H111N7O16" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQHACGPFRLPMPV-NBYSHALXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:50290
name: sapphyrin PCI-2052
def: "A substituted sapphyrin that has formula C70H107N7O16." []
synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-3,4,8,19,23,24-hexamethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C70H107N7O16" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXLRAQSZKDFWSI-QDQPLYFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:50291
name: sapphyrin PCI-2053
def: "A substituted sapphyrin that has formula C66H99N7O16." []
synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H99N7O16" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2cc3nc(cc4ccc([nH]4)c4ccc(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)[nH]4)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H99N7O16/c1-9-53-54(10-2)62-48-64-56(14-12-24-89-66(75)73(21-27-82-39-43-86-35-31-78-7)22-28-83-40-44-87-36-32-79-8)50(4)60(70-64)46-52-16-18-58(68-52)57-17-15-51(67-57)45-59-49(3)55(63(69-59)47-61(53)71-62)13-11-23-88-65(74)72(19-25-80-37-41-84-33-29-76-5)20-26-81-38-42-85-34-30-77-6/h15-18,45-48,67-68,71H,9-14,19-44H2,1-8H3/b51-45-,52-46-,58-57-,59-45-,60-46-,61-47-,62-48-,63-47-,64-48-" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJKBHZFWKUDPHS-IABNOPMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:36779
name: sapphyrin
def: "A cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage." []
synonym: "sapphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6Z,11Z,15Z,20Z)-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H17N5" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25,28-29H/b15-11-,16-12-,17-11-,18-12-,19-13-,20-14-,21-13-,22-14-,24-23-" RELATED InChI [ChEBI:]
synonym: "InChIKey=COFLCBMDHTVQRA-DABHNVCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50286

[Term]
id: CHEBI:51604
name: superphthalocyanines
def: "Compounds containing a superphthalocyanine skeleton." []
is_a: CHEBI:47883

[Term]
id: CHEBI:51597
name: superphthalocyanine
def: "A cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines." []
synonym: "(2Z,11Z,19Z,28Z,38Z)-2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4(2)H-2,4,6,8,10-pentaaza-1,3,5,7,9(1,3)-pentaisoindolacyclodecaphane-1,3,5,8,10-pentaene" RELATED [ChEBI:]
synonym: "C40H22N10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H22N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-20H,(H2,41,42,43,44,45,46,47,48,49,50)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZZZFXPOFKWSOB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51604

[Term]
id: CHEBI:51605
name: dioxo(superphthalocyaninato)uranium
def: "A superphthalocyanine that has formula C40H20N10O2U." []
synonym: "[2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaenato(2-)-kappa(5)N(46),N(47),N(48),N(49),N(50)](dioxo)uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H20N10O2U" RELATED FORMULA [ChEBI:]
synonym: "O=[U]1234(=O)[N]5=C6N=C7c8ccccc8C(N=c8n1c(=NC1=[N]2C(=Nc2n3c(N=C5c3ccccc63)c3ccccc23)c2ccccc12)c1ccccc81)=[N]47" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H20N10.2O.U/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31;;;/h1-20H;;;/q-2;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRDAZJLXZHKBHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51604
is_a: CHEBI:37587

[Term]
id: CHEBI:47882
name: cyclic polypyrrole
synonym: "polypyrrole macrocycles" RELATED [ChEBI:]
synonym: "macrocyclic polypyrroles" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic polypyrroles" RELATED [ChEBI:]
is_a: CHEBI:38077

[Term]
id: CHEBI:47884
name: expanded porphyrin
is_a: CHEBI:47882

[Term]
id: CHEBI:47035
name: A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
def: "An expanded porphyrin that has formula C82H72N4." []
synonym: "(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C82H72N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRCARASSIHYXNY-PNIUQBLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47884

[Term]
id: CHEBI:50181
name: texaphyrin
def: "A class of synthetic expanded porphyrins with a 22 pi-electron aromatic system. They are named after the state of Texas where these compounds were first synthesised." []
synonym: "texaphyrins" RELATED [ChEBI:]
synonym: "Texas-size porphyrins" RELATED [ChEBI:]
is_a: CHEBI:47884

[Term]
id: CHEBI:50179
name: metallotexaphyrin
synonym: "metallotexaphyrin" EXACT [Patent:]
synonym: "metallotexaphyrins" RELATED [ChEBI:]
is_a: CHEBI:50181

[Term]
id: CHEBI:50161
name: motexafin gadolinium
def: "A metallotexaphyrin that has formula C52H72GdN5O14." []
synonym: "Xcytrin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "MGd" RELATED [ChEBI:]
synonym: "gadolinium texaphyrin" RELATED [ChemIDplus:]
synonym: "Gd-Tex" RELATED [ChemIDplus:]
synonym: "Gd texaphyrin" RELATED [ChemIDplus:]
synonym: "(PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium" RELATED [ChemIDplus:]
synonym: "C52H72GdN5O14" RELATED FORMULA [ChEBI:]
synonym: "CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VAZLWPAHMORDGR-WRIGXHCHSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730
is_a: CHEBI:50179

[Term]
id: CHEBI:50162
name: motexafin gadolinium hydrate
def: "A gadolinium coordination entity that has formula C52H74GdN5O15." []
synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(acetato-O)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-N(1),N(18),N(23),N(24),N(25))gadolinium hydrate" RELATED [ChemIDplus:]
synonym: "PCI-0120" RELATED [ChemIDplus:]
synonym: "C52H74GdN5O15" RELATED FORMULA [ChEBI:]
synonym: "[H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHDBHVDCUGRVLA-IOYKFIIZSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:53263
name: poly(pyrrole-2,5,-diyl)
def: "A polymer composed of repeating unsubstitutued pyrrole units connected at the 2- and 5-positions." []
synonym: "poly(1H-pyrrole-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PPy" RELATED [SUBMITTER:]
synonym: "polypyrrole" RELATED [SUBMITTER:]
synonym: "poly(pyrrole)" RELATED [SUBMITTER:]
synonym: "(C4H3N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38077

[Term]
id: CHEBI:35624
name: azaspiro compound
def: "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle." []
synonym: "azaspiro compound" EXACT [ChEBI:]
synonym: "azaspiro compounds" RELATED [ChEBI:]
is_a: CHEBI:33599
is_a: CHEBI:38101

[Term]
id: CHEBI:7579
name: (6S,7R)-2-azaspiro[5.5]undecan-7-ol
def: "An azaspiro compound that has formula C10H19NO." []
synonym: "(6S,7R)-2-azaspiro[5.5]undecan-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitramine" RELATED [KEGG COMPOUND:]
synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CCCC[C@@]11CCCNC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=POCJOGNVFHPZNS-ZJUUUORDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35624

[Term]
id: CHEBI:18282
name: nucleobase
alt_id: CHEBI:25598
alt_id: CHEBI:13873
alt_id: CHEBI:2995
is_a: CHEBI:38101

[Term]
id: CHEBI:48046
name: salinosporamide
def: "Family of cytotoxic secondary metabolites produced by the marine actinomycete Salinispora tropica." []
synonym: "salinosporamide" EXACT [ChEBI:]
synonym: "salinosporamides" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:48045
name: salinosporamide A
def: "A salinosporamide that has formula C15H20ClNO4." []
synonym: "(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H20ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGWSFRIPKNWYAO-SHTIJGAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48046

[Term]
id: CHEBI:48047
name: salinosporamide B
def: "A salinosporamide that has formula C15H21NO4." []
synonym: "(1R,4R,5S)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CC)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCJZQKFFYIGMCI-SHTIJGAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48046

[Term]
id: CHEBI:48048
name: salinosporamide C
def: "A salinosporamide that has formula C14H18ClNO3." []
synonym: "(4aR,8aS,9S,9aR)-2-(2-chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSKWKCUUZBBJFE-LOWDOPEQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48046

[Term]
id: CHEBI:25558
name: organonitrogen heterocyclic antibiotic
synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI:]
is_a: CHEBI:24531
is_a: CHEBI:38101

[Term]
id: CHEBI:50264
name: thiazide
def: "Heterocyclic compound with sulfur and nitrogen in the ring." []
synonym: "tiazidas" RELATED [ChEBI:]
synonym: "Thiazides" RELATED [ChEBI:]
is_a: CHEBI:38106
is_a: CHEBI:38101

[Term]
id: CHEBI:50265
name: benzothiadiazine
def: "Heterocyclic compound of a ring with sulfur and two nitrogen atoms fused to a benzene ring. Members inhibit sodium-potassium-chloride symporters and are used as diuretics." []
synonym: "Benzothiadiazines" RELATED [ChEBI:]
synonym: "benzothiadiazines" RELATED [ChEBI:]
is_a: CHEBI:50264

[Term]
id: CHEBI:4495
name: diazoxide
alt_id: CHEBI:6046
def: "A benzothiadiazine that has formula C8H7ClN2O2S." []
synonym: "Isoprenaline" RELATED [NIST Chemistry WebBook:]
synonym: "Diazoxide" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:]
synonym: "Isoprenaline" RELATED [ChemIDplus:]
synonym: "N-Isopropylnoradrenaline" RELATED [ChemIDplus:]
synonym: "diazoxide" RELATED INN [ChemIDplus:]
synonym: "diazoxidum" RELATED INN [ChemIDplus:]
synonym: "isoprenalinum" RELATED INN [WHO MedNet:]
synonym: "isoprenaline" RELATED INN [WHO MedNet:]
synonym: "isoprenalina" RELATED INN [WHO MedNet:]
synonym: "Isoproterenol" RELATED [KEGG COMPOUND:]
synonym: "isoprenaline" RELATED INN [WHO MedNet:]
synonym: "(+-)-Isoprenaline" RELATED [ChemIDplus:]
synonym: "Diazossido" RELATED [ChemIDplus:]
synonym: "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Isopropylnorepinephrine" RELATED [ChemIDplus:]
synonym: "7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazoxido" RELATED INN [ChemIDplus:]
synonym: "Eudemine" RELATED BRAND_NAME [DrugBank:]
synonym: "C8H7ClN2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50265
is_a: CHEBI:35850

[Term]
id: CHEBI:3640
name: chlorothiazide
alt_id: CHEBI:162615
def: "4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension." []
synonym: "chlorothiazide" RELATED INN [ChemIDplus:]
synonym: "Chlorothiazide" EXACT [KEGG COMPOUND:]
synonym: "6-chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorotiazida" RELATED INN [ChemIDplus:]
synonym: "chlorothiazidum" RELATED INN [ChemIDplus:]
synonym: "6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide" RELATED [ChEMBL:]
synonym: "C7H6ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50265

[Term]
id: CHEBI:31448
name: cyclothiazide
alt_id: CHEBI:47361
alt_id: CHEBI:598653
def: "3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema." []
synonym: "Cyclothiazide" EXACT [KEGG COMPOUND:]
synonym: "6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "ciclotiazida" RELATED INN [ChemIDplus:]
synonym: "cyclothiazidum" RELATED INN [ChemIDplus:]
synonym: "3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclothiazide" RELATED INN [ChemIDplus:]
synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:]
synonym: "C14H16ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C14H16ClN3O4S2" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50265

[Term]
id: CHEBI:50896
name: azabicycloalkene
synonym: "azabicycloalkenes" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:50946
name: aziridinium ion
def: "Compounds containing an aziridine ring that contains a quaternary nitrogen atom." []
synonym: "aziridinium ions" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:50947
name: 1,1-dimethylaziridinium
def: "An aziridinium ion that has formula C4H10N." []
synonym: "1,1-dimethylaziridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1(C)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNPYZRNUMNPTAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50946

[Term]
id: CHEBI:51361
name: benzotriazines
def: "Compounds based on a fused triazine and benzene ring skeleton." []
is_a: CHEBI:38101

[Term]
id: CHEBI:50511
name: bipyridines
def: "Compounds containing a bipyridine group." []
synonym: "bipyridyls" RELATED [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:38101

[Term]
id: CHEBI:35545
name: bipyridine
synonym: "Bipyridin" RELATED [ChEBI:]
synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bipyridyl" RELATED [IUPAC:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50511

[Term]
id: CHEBI:30351
name: 2,2'-bipyridine
def: "A bipyridine that has formula C10H8N2." []
synonym: "alpha,alpha'-dipyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dipyridine" RELATED [ChemIDplus:]
synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha'-bipyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus:]
synonym: "bpy" RELATED [IUPAC:]
synonym: "2,2'-Bipyridin" RELATED [ChemIDplus:]
synonym: "alpha,alpha'-bipyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dipyridyl" RELATED [ChemIDplus:]
synonym: "2,2'-bipyridyl" RELATED [IUPAC:]
synonym: "alpha,alpha'-dipyridine" RELATED [NIST Chemistry WebBook:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(nc1)-c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROFVEXUMMXZLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35545

[Term]
id: CHEBI:52931
name: tris(2,2'-bipyridine)ruthenium(II)
def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units." []
synonym: "tris(2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:]
synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H24N6Ru" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C10H8N2.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNVRWFFXWFXICS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:30985
name: 4,4'-bipyridine
def: "A bipyridine that has formula C10H8N2." []
synonym: "4,4'-bipyridyl" RELATED [ChemIDplus:]
synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus:]
synonym: "4,4-Bipyridin" RELATED [ChEBI:]
synonym: "4,4'-dipyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "gamma,gamma'-bipyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-dipyridine" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma,gamma'-dipyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-bpy" RELATED [IUPAC:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc(ccn1)-c1ccncc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MWVTWFVJZLCBMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35545

[Term]
id: CHEBI:6339
name: etoricoxib
alt_id: CHEBI:106706
def: "A member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively." []
synonym: "5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine" RELATED [ChemIDplus:]
synonym: "Etoricoxib" EXACT [KEGG COMPOUND:]
synonym: "5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "etoricoxib" RELATED INN [ChemIDplus:]
synonym: "L791456" RELATED [KEGG COMPOUND:]
synonym: "5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl" RELATED [ChEMBL:]
synonym: "5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine" RELATED [ChEMBL:]
synonym: "ETORICOXIB" EXACT [ChEMBL:]
synonym: "C18H15ClN2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850
is_a: CHEBI:50511
is_a: CHEBI:36683

[Term]
id: CHEBI:51562
name: bisoxazole
is_a: CHEBI:36820
is_a: CHEBI:38101

[Term]
id: CHEBI:51544
name: BMY 45778
def: "A bisoxazole that has formula C26H18N2O5." []
synonym: "Bmy 45778" EXACT [ChemIDplus:]
synonym: "Bmy-45778" RELATED [ChemIDplus:]
synonym: "[3-(4,5-diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H18N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DSRSEEYZGWTODH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51562

[Term]
id: CHEBI:51877
name: bisindole
def: "A compound containing two indole units." []
synonym: "bisindoles" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:51879
name: bisindole alkaloid
def: "An alkaloid containing a bisindole skeleton." []
synonym: "bisindole alkaloids" RELATED [ChEBI:]
is_a: CHEBI:51877
is_a: CHEBI:22315

[Term]
id: CHEBI:53789
name: benzopyridine
is_a: CHEBI:38101

[Term]
id: CHEBI:59700
name: sexipyridines
is_a: CHEBI:38101

[Term]
id: CHEBI:59701
name: linear sexipyridine
def: "A ring assembly comprised of six linked pyridine units." []
synonym: "linear sexipyridines" RELATED [ChEBI:]
is_a: CHEBI:59700
is_a: CHEBI:36820

[Term]
id: CHEBI:59703
name: 2,2':6',2'':6'',2''':6''',2'''':6'''',2'''''-sexipyridine
def: "A linear sexipyridine in which six unsubstituted pyridine units are linked by five 2:6'-linkages." []
synonym: "[2,2':6',2'':6'',2''':6''',2'''':6'''',2''''']sexipyridine" RELATED [ChEBI:]
synonym: "1(2),2(2):2(6),3(2):3(6),4(2):4(6),5(2):5(6),6(2)-sexipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H20N6" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H20N6/c1-3-19-31-21(9-1)23-11-5-13-25(33-23)27-15-7-17-29(35-27)30-18-8-16-28(36-30)26-14-6-12-24(34-26)22-10-2-4-20-32-22/h1-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLHCXTDRHLNCEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59701

[Term]
id: CHEBI:59702
name: cyclic sexipyridine
def: "An azamacrocyle comprised of six linked pyridine units." []
synonym: "cyclic sexipyridines" RELATED [ChEBI:]
is_a: CHEBI:59700
is_a: CHEBI:52898

[Term]
id: CHEBI:59704
name: sexipyridine
def: "A cyclic sexipyridine in which six unsubstituted pyridine units are linked by six 2:6'-linkages" []
synonym: "18[(2,6)Pyridino6coronand-6]" RELATED [ChEBI:]
synonym: "31,32,33,34,35,36-hexaazaheptacyclo[25.3.1.1(2,6).1(7,11).1(12,16).1(17,21).1(22,26)]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H18N6" RELATED FORMULA [ChEBI:]
synonym: "c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIRQOHKSVLYPDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59702

[Term]
id: CHEBI:59933
name: polypyrrane
def: "A compound containing pyrrole rings connected by methylene units." []
synonym: "polypyrranes" RELATED [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:59934
name: tripyrrane
def: "A compound containing three pyrrole rings connected by methylene units." []
synonym: "5,10,15,17-tetrahydrotripyrrins" EXACT IUPAC_NAME [IUPAC:]
synonym: "tripyrranes" RELATED [ChEBI:]
is_a: CHEBI:59933

[Term]
id: CHEBI:61880
name: benzopyridoquinolizidine derivatives
is_a: CHEBI:38101

[Term]
id: CHEBI:62826
name: pyrazolopyrazole
def: "A class of heterobicyclic compound each of which contains two ortho-fused pyrazole rings." []
synonym: "pyrazolopyrazoles" RELATED [ChEBI:]
is_a: CHEBI:33672
is_a: CHEBI:38101

[Term]
id: CHEBI:62825
name: monobromobimane
def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position." []
synonym: "Bromobimane" RELATED [ChemIDplus:]
synonym: "MBBR" RELATED [ChemIDplus:]
synonym: "Bimane monobromide" RELATED [ChEBI:]
synonym: "3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHEWZZJEDQVLOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:62826

[Term]
id: CHEBI:52158
name: monochlorobimane
def: "A pyrazolopyrazole that has formula C10H11ClN2O2." []
synonym: "3-(chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "NSC602733" RELATED [ChEBI:]
synonym: "C10H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUIPVTCEECPFIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:62826

[Term]
id: CHEBI:62827
name: dibromobimane
def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5." []
synonym: "syn-(bromomethyl,methyl)bimane" RELATED [ChEBI:]
synonym: "dBBr" RELATED [ChEBI:]
synonym: "3,5-bis(bromomethyl)-2,6-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Br2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(CBr)n2c(CBr)c(C)c(=O)n2c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10Br2N2O2/c1-5-7(3-11)13-8(4-12)6(2)10(16)14(13)9(5)15/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSIYFMVMZXJKSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:62826

[Term]
id: CHEBI:62828
name: methylbimane
def: "A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing four methyl substituents at positions 2, 3, 5 and 6." []
synonym: "syn-(methyl,methyl)bimane" RELATED [ChEBI:]
synonym: "2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "syn-bimane" RELATED [ChEBI:]
synonym: "bimane" RELATED [ChEBI:]
synonym: "C10H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(=O)n2n1c(C)c(C)c2=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKNUUOGGLNRNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62826

[Term]
id: CHEBI:38104
name: oxacycle
def: "Any organic heterocyclic compound containing at least one ring oxygen atom." []
synonym: "heterocyclic organooxygen compounds" RELATED [ChEBI:]
synonym: "organooxygen heterocyclic compounds" RELATED [ChEBI:]
synonym: "oxacycles" RELATED [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:36963

[Term]
id: CHEBI:37406
name: cyclic ether
synonym: "cyclic ethers" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic ether" EXACT [IUPAC:]
synonym: "cyclic ethers" RELATED [ChEBI:]
is_a: CHEBI:25698
is_a: CHEBI:38104

[Term]
id: CHEBI:37407
name: epoxy compound
def: "Compounds in which an oxygen atom is directly attached to two adjacent or non-adjacent carbon atoms of a carbon chain or ring system; thus cyclic ethers." []
synonym: "epoxy compounds" RELATED [ChEBI:]
synonym: "epoxy compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37406

[Term]
id: CHEBI:38784
name: oxetanes
is_a: CHEBI:38104

[Term]
id: CHEBI:50307
name: furonaphthodioxole
synonym: "furonaphthodioxoles" RELATED [ChEBI:]
synonym: "furonaphthodioxole" EXACT [ChEBI:]
is_a: CHEBI:38104

[Term]
id: CHEBI:50305
name: podophyllotoxin
alt_id: CHEBI:8280
alt_id: CHEBI:45070
def: "A furonaphthodioxole that has formula C22H22O8." []
synonym: "Condylox" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Podophyllotoxin 7" RELATED BRAND_NAME [DrugBank:]
synonym: "Podofilox" RELATED [ChemIDplus:]
synonym: "Podophyllinic acid lactone" RELATED [ChemIDplus:]
synonym: "(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Podophyllotoxin" EXACT [KEGG COMPOUND:]
synonym: "9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE" RELATED [PDBeChem:]
synonym: "C22H22O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50307
is_a: CHEBI:25036

[Term]
id: CHEBI:4911
name: etoposide
def: "A beta-D-glucoside that has formula C29H32O13." []
synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" RELATED [ChemIDplus:]
synonym: "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Etoposide" RELATED [DrugBank:]
synonym: "Eposin" RELATED BRAND_NAME [DrugBank:]
synonym: "(-)-etoposide" RELATED [DrugBank:]
synonym: "Etopophos" RELATED BRAND_NAME [DrugBank:]
synonym: "Lastet" RELATED BRAND_NAME [DrugBank:]
synonym: "Vepesid" RELATED BRAND_NAME [DrugBank:]
synonym: "Toposar" RELATED BRAND_NAME [DrugBank:]
synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" RELATED [ChemIDplus:]
synonym: "VP-16" RELATED [KEGG COMPOUND:]
synonym: "etoposidum" RELATED INN [ChemIDplus:]
synonym: "Etoposido" RELATED INN [ChemIDplus:]
synonym: "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one" RELATED [ChemIDplus:]
synonym: "etoposide" RELATED INN [ChemIDplus:]
synonym: "Etoposide" EXACT [KEGG COMPOUND:]
synonym: "C29H32O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:51194
name: oxetenes
def: "Compounds containing an oxetene skeleton." []
is_a: CHEBI:38104

[Term]
id: CHEBI:51195
name: oxetene
def: "A member of the oxetenes that has formula C3H4O." []
synonym: "2H-oxete" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O" RELATED FORMULA [ChEBI:]
synonym: "C1OC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4O/c1-2-4-3-1/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRYATLIDHPPXDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51194

[Term]
id: CHEBI:51196
name: 2,2,3,4-tetramethyloxetene
def: "An oxetene that has formula C7H12O." []
synonym: "2,2,3,4-tetramethyl-2H-oxete" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C)C(C)(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZDZUJEFODBVQAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51194

[Term]
id: CHEBI:38106
name: organosulfur heterocyclic compound
synonym: "organosulfur heterocyclic compounds" RELATED [ChEBI:]
synonym: "heterocyclic organosulfur compounds" RELATED [ChEBI:]
is_a: CHEBI:33261
is_a: CHEBI:24532

[Term]
id: CHEBI:26961
name: thiophenes
is_a: CHEBI:38106

[Term]
id: CHEBI:19281
name: 2,2'-bithiophenes
is_a: CHEBI:26961
is_a: CHEBI:36820

[Term]
id: CHEBI:16013
name: 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:20523
alt_id: CHEBI:12087
alt_id: CHEBI:2014
def: "A 2,2'-bithiophene that has formula C16H14O4S2." []
synonym: "1-(2,2'-bithien-5-yl)but-1-yne-3,4-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "C16H14O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGIIXLVKXLFDLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:17229
name: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:20525
alt_id: CHEBI:2017
alt_id: CHEBI:12089
def: "A 2,2'-bithiophene that has formula C14H12O3S2." []
synonym: "4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol" RELATED [ChEBI:]
synonym: "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "C14H12O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNRXZPUOVXRYEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:17181
name: 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:20526
alt_id: CHEBI:12090
alt_id: CHEBI:2018
def: "A 2,2'-bithiophene that has formula C14H12O2S2." []
synonym: "4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate" RELATED [ChemIDplus:]
synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "C14H12O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:16887
name: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:2019
alt_id: CHEBI:20527
alt_id: CHEBI:12091
def: "A 2,2'-bithiophene that has formula C12H10OS2." []
synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol" RELATED [ChemIDplus:]
synonym: "5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene" RELATED [KEGG COMPOUND:]
synonym: "C12H10OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASKPCVROMAYWEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:36821
name: 2,2'-bithiophene
def: "A thiophene derivative that consists of two thiophene rings connected by a 2,2'-linkage." []
synonym: "2,2'-dithienyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-bithienyl" RELATED [NIST Chemistry WebBook:]
synonym: "2-(thien-2-yl)thiophene" RELATED [ChEBI:]
synonym: "2,2'-dithiophene" RELATED [NIST Chemistry WebBook:]
synonym: "dithienyl" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-bithiophene" RELATED [ChEBI:]
synonym: "C8H6S2" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHZAHWOAMVVGEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:2015
name: 5-(3-buten-1-ynyl)-2,2'-bithiophene
def: "A 2,2'-bithiophene that has formula C12H8S2." []
synonym: "5-(3-Buten-1-ynyl)-2,2'-bithienyl" RELATED [KEGG COMPOUND:]
synonym: "5-but-3-en-1-yn-1-yl-2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3-Buten-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "C12H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWAIEOFEEWQORO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19281

[Term]
id: CHEBI:36796
name: duloxetine
def: "A thiophene that has formula C18H19NOS." []
synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961

[Term]
id: CHEBI:36795
name: (S)-duloxetine
def: "A duloxetine that has formula C18H19NOS." []
synonym: "(S)-duloxetine" EXACT [ChemIDplus:]
synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:]
synonym: "LY 248686" RELATED [ChemIDplus:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36796

[Term]
id: CHEBI:36797
name: (R)-duloxetine
def: "A duloxetine that has formula C18H19NOS." []
synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36796

[Term]
id: CHEBI:32403
name: thien-2-ylacetate
def: "A thiophene that has formula C6H5O2S." []
synonym: "thiophen-2-ylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SMJRBWINMFUUDS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26961
relationship: is_conjugate_base_of CHEBI:45807

[Term]
id: CHEBI:50219
name: benzocycloheptathiophene
def: "benzocycloheptathiophenes" []
synonym: "benzocycloheptathiophenes" RELATED [ChEBI:]
synonym: "benzocycloheptathiophene" EXACT [ChEBI:]
is_a: CHEBI:38106

[Term]
id: CHEBI:50212
name: pizotifen
synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50219

[Term]
id: CHEBI:50318
name: pizotifen(1+)
synonym: "C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50219

[Term]
id: CHEBI:52444
name: tetrathiafulvalene
def: "A fulvalene that has formula C6H4S4." []
synonym: "delta-2:2'-Bis(1,3-dithiazole)" RELATED [ChemIDplus:]
synonym: "TTF" RELATED [SUBMITTER:]
synonym: "delta-2,2'-Bi-1,3-dithiole" RELATED [ChEBI:]
synonym: "Delta(2),(2')-Bi-1,3-dithiole" RELATED [NIST Chemistry WebBook:]
synonym: "2-(1,3-dithiol-2-ylidene)-1,3-dithiole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,8-Tetrathiafulvalene" RELATED [NIST Chemistry WebBook:]
synonym: "C6H4S4" RELATED FORMULA [ChEBI:]
synonym: "S1C=CSC1=C1SC=CS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHCPAXDKURNIOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38106
is_a: CHEBI:51995

[Term]
id: CHEBI:48102
name: organoselenium heterocyclic compound
synonym: "organoselenium heterocyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:25712
is_a: CHEBI:24532

[Term]
id: CHEBI:52702
name: organoiodine heterocyclic compound
def: "A heteroyclic compound having as ring members atoms of carbon and iodine." []
synonym: "organoiodine heterocyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:24532

[Term]
id: CHEBI:52703
name: iodoxole
def: "A heterocyclic compound containing a five-membered ring in which an iodine atom and an oxygen atom are adjacent." []
synonym: "iodoxoles" RELATED [ChEBI:]
is_a: CHEBI:52702

[Term]
id: CHEBI:52705
name: benziodoxole
def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom and an oxygen atom are adjacent." []
synonym: "benziodoxoles" RELATED [ChEBI:]
is_a: CHEBI:52703
is_a: CHEBI:33637

[Term]
id: CHEBI:52699
name: 1-hydroxy-3-oxobenziodoxole
def: "A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position." []
synonym: "1,3-Dihydro-1-hydroxy-3-oxo-1,2-benziodoxole" RELATED [ChemIDplus:]
synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5IO3" RELATED FORMULA [ChEBI:]
synonym: "OI1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZJIXRYFAZOEMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52705

[Term]
id: CHEBI:52701
name: 1-hydroxy-1,3-dioxobenziodoxole
def: "A benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position." []
synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5IO4" RELATED FORMULA [ChEBI:]
synonym: "OI1(=O)OC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQMJEZQEVXQEJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52705

[Term]
id: CHEBI:52704
name: iodoxazole
def: "A heterocyclic compound containing a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." []
synonym: "iodoxazoles" RELATED [ChEBI:]
is_a: CHEBI:52702

[Term]
id: CHEBI:52706
name: benziodoxazole
def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." []
synonym: "benziodoxazoles" RELATED [ChEBI:]
is_a: CHEBI:52704
is_a: CHEBI:33637

[Term]
id: CHEBI:52697
name: 1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole
def: "A benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position." []
synonym: "3-butyl-3-methyl-1,3-dihydro-1lambda(3),2,3-benziodoxazol-3-ium-1-olate 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H16INO3" RELATED FORMULA [ChEBI:]
synonym: "CCCC[N+]1(C)OI([O-])(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H16INO3/c1-3-4-9-13(2)11-8-6-5-7-10(11)12(14,15)16-13/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCFQOGPKAHRBQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52706

[Term]
id: CHEBI:24531
name: heterocyclic antibiotic
is_a: CHEBI:24532

[Term]
id: CHEBI:25807
name: organooxygen heterocyclic antibiotic
is_a: CHEBI:24531

[Term]
id: CHEBI:26179
name: polyether antibiotic
is_a: CHEBI:25807

[Term]
id: CHEBI:50941
name: azaphilone
def: "Any member of a family of natural products which contains a 6H-isochromene-6,8(7H)-dione or an isoquinoline-6,8(2H,7H)-dione skeleton." []
synonym: "azaphilone natural products" RELATED [ChEBI:]
synonym: "azaphilones" RELATED [ChEBI:]
is_a: CHEBI:24532

[Term]
id: CHEBI:50943
name: mitorubrin
def: "An azaphilone that has formula C21H18O7." []
synonym: "7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H18O7" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50941

[Term]
id: CHEBI:50944
name: (+)-mitorubrin
def: "A mitorubrin that has formula C21H18O7." []
synonym: "(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H18O7" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-FNEOHHHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50943

[Term]
id: CHEBI:50945
name: (-)-mitorubrin
def: "A mitorubrin that has formula C21H18O7." []
synonym: "(7R)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H18O7" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-KTBYTZPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50943

[Term]
id: CHEBI:35352
name: organonitrogen compound
def: "Any heteroorganic entity containing at least one carbon-nitrogen bond." []
synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "organonitrogens" RELATED [ChEBI:]
is_a: CHEBI:33285
is_a: CHEBI:51143

[Term]
id: CHEBI:24783
name: imine
def: "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom." []
synonym: "imine" EXACT [ChEBI:]
synonym: "imines" RELATED [ChEBI:]
synonym: "[*]\\C([*])=N\\[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35352
is_a: CHEBI:50860

[Term]
id: CHEBI:33271
name: aldimine
def: "Imines derived from aldehydes, i.e. compounds having the structure RCH=NR." []
synonym: "aldimines" RELATED [ChEBI:]
synonym: "aldimines" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldimine" EXACT [ChEBI:]
synonym: "[H]\\C([*])=N/[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:55425
name: salicylaldehyde imines
def: "Aldimines in which the the imino group is bonded to the methyl group of o-cresol or a derivative thereof." []
is_a: CHEBI:33271

[Term]
id: CHEBI:55426
name: salicylaldehyde imine
def: "Phenol with an iminomethyl substituent at the 2-position; the parent of the class of salicylaldehyde imines." []
synonym: "salicylaldehyde imine" EXACT [ChEBI:]
synonym: "2-(iminomethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "salicylideneamine" RELATED [IUPAC:]
synonym: "salicylaldimine" RELATED [ChEBI:]
synonym: "salicylideneimine" RELATED [ChEBI:]
synonym: "C7H7NO" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPELEZSCHIEMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55425

[Term]
id: CHEBI:55427
name: salicylaldehyde N-tosylimines
def: "Salicylaldehyde imines with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." []
synonym: "N-tosyl salicylaldehyde imines" RELATED [ChEBI:]
is_a: CHEBI:55425

[Term]
id: CHEBI:55428
name: salicylaldehyde N-tosylimine
def: "Salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." []
synonym: "N-[(2-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "salicyl N-tosylimine" RELATED [ChEBI:]
synonym: "C14H13NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTRHOPJRRZCQJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55427

[Term]
id: CHEBI:33272
name: ketimine
def: "A compound having the structure R2C=NR' (R =/= H)." []
synonym: "ketimine" EXACT [ChEBI:]
synonym: "ketimines" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketimines" RELATED [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:50228
name: azomethine
is_a: CHEBI:33272

[Term]
id: CHEBI:55378
name: ketoimine
is_a: CHEBI:33272

[Term]
id: CHEBI:48004
name: ketenimine
def: "Imines where the C=N bond is conjugated to an alkylidene group." []
synonym: "ketenimine" EXACT [ChEBI:]
synonym: "ketenimines" RELATED [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:50193
name: quinone imine
def: "An imine formed formally from a quinone by replacement of one or more atoms of quinonoid oxygen by =NH or =NR." []
synonym: "quinoneimines" RELATED [ChEBI:]
synonym: "quinoneimine" RELATED [ChEBI:]
synonym: "quinone imines" RELATED [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:50428
name: indophenol
synonym: "Oc1ccc(cc1)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSAZYXZUJROYKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193

[Term]
id: CHEBI:945
name: 2,6-dichloroindophenol
def: "An organochlorine compound that has formula C12H7Cl2NO2." []
synonym: "2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine" RELATED [ChemIDplus:]
synonym: "DCIP" RELATED [KEGG COMPOUND:]
synonym: "2,6-Dichloroindophenol" EXACT [KEGG COMPOUND:]
synonym: "2,6-Dichlorophenolindophenol" RELATED [KEGG COMPOUND:]
synonym: "2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H7Cl2NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCBICDLNWJRFPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:53109
name: Bandrowski's base
def: "A quinone imine compound having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens." []
synonym: "N(1),N(1)'-(2,5-diaminocyclohexa-2,5-diene-1,4-diylidene)dibenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "BB" RELATED [ChEBI:]
synonym: "C18H18N6" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)\\N=C1/C=C(N)\\C(\\C=C/1N)=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKJZEUXMWDXPAU-GJHDBBOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50193

[Term]
id: CHEBI:51516
name: acylimine
def: "An imine having the general structure RN=CR2 where one or more of the R groups is an acyl group." []
synonym: "acylimines" RELATED [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:51517
name: N-acylimine
def: "An acylimine having the general structure R'N=CR2 where R' is an acyl group." []
synonym: "N-acylimines" RELATED [ChEBI:]
is_a: CHEBI:51516

[Term]
id: CHEBI:52412
name: azaxylylene
def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups by =NH or =NR." []
synonym: "azaxylylenes" RELATED [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:52413
name: o-azaxylylene
def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated ortho to each other, by =NH or =NR." []
synonym: "o-azaxylylenes" RELATED [ChEBI:]
synonym: "aza-ortho-xylylene" RELATED [ChEBI:]
synonym: "aza-o-xylylenes" RELATED [ChEBI:]
synonym: "aza-ortho-xylylenes" RELATED [ChEBI:]
synonym: "aza-o-xylylene" RELATED [ChEBI:]
is_a: CHEBI:52412

[Term]
id: CHEBI:52415
name: 6-methylenecyclohexa-2,4-dienimine
def: "An o-azaxylylene that has formula C7H7N." []
synonym: "aza-ortho-xylylene" RELATED [ChEBI:]
synonym: "6-methylidenecyclohexa-2,4-dien-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methylenecyclohexa-2,4-dienylideneamine" RELATED [ChEBI:]
synonym: "6-methylene-2,4-cyclohexadien-1-imine" RELATED [ChEBI:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=CC1=N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTRAPHDTVNJQPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52413

[Term]
id: CHEBI:52414
name: p-azaxylylene
def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated para to each other, by =NH or =NR." []
synonym: "aza-p-xylylene" RELATED [ChEBI:]
synonym: "aza-para-xylylene" RELATED [ChEBI:]
synonym: "p-azaxylylenes" RELATED [ChEBI:]
synonym: "aza-p-xylylenes" RELATED [ChEBI:]
synonym: "aza-para-xylylenes" RELATED [ChEBI:]
is_a: CHEBI:52412

[Term]
id: CHEBI:52416
name: 4-methylenecyclohexa-2,5-dienimine
def: "A p-azaxylylene that has formula C7H7N." []
synonym: "4-methylidenecyclohexa-2,5-dien-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylenecyclohexa-2,5-dienylideneamine" RELATED [ChEBI:]
synonym: "4-methylene-2,5-cyclohexadien-1-imine" RELATED [ChEBI:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC(=N)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTRDMNMBFXKKFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52414

[Term]
id: CHEBI:50229
name: Schiff base
def: "An imine bearing a hydrocarbyl group on the nitrogen atom R2C=NR' (R' =/= H)." []
synonym: "Schiff bases" RELATED [IUPAC:]
synonym: "Schiff's base" RELATED [IUPAC:]
synonym: "Schiff's bases" RELATED [IUPAC:]
synonym: "Schiff base" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24783

[Term]
id: CHEBI:35353
name: isocyanide
def: "The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-))." []
synonym: "isocyanides" RELATED [ChEBI:]
synonym: "isocyanides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35352

[Term]
id: CHEBI:17966
name: cyclohexyl isocyanide
alt_id: CHEBI:41762
alt_id: CHEBI:4016
alt_id: CHEBI:14053
def: "An isocyanide having a cyclohexyl group attached to nitrogen." []
synonym: "isocyanocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexyl isocyanide" EXACT [KEGG COMPOUND:]
synonym: "C7H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#[N+]C1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYZMOVWWVXBHDP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35353
relationship: is_conjugate_base_of CHEBI:58334

[Term]
id: CHEBI:29367
name: phenyl isocyanide
def: "An isocyanide that has formula C7H5N." []
synonym: "phenyl isocyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-NC" RELATED [IUPAC:]
synonym: "C7H5N" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[N+]c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCIBIGQXGCBBCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35353

[Term]
id: CHEBI:44177
name: isocyanomethane
alt_id: CHEBI:44173
alt_id: CHEBI:30974
def: "An isocyanide that has formula C2H3N." []
synonym: "METHYL ISOCYANIDE" RELATED [PDBeChem:]
synonym: "methyl isocyanide" RELATED [IUPAC:]
synonym: "methyl isonitrile" RELATED [NIST Chemistry WebBook:]
synonym: "MeNC" RELATED [IUPAC:]
synonym: "methylisonitrile" RELATED [ChemIDplus:]
synonym: "CNMe" RELATED [IUPAC:]
synonym: "isocyanomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-NC" RELATED [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "C[N+]#[C-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3N/c1-3-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35353

[Term]
id: CHEBI:35359
name: carboxamidine
def: "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom." []
synonym: "carboxamidines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amidines" RELATED [KEGG COMPOUND:]
synonym: "carboxamidines" RELATED [ChEBI:]
is_a: CHEBI:35352
is_a: CHEBI:2634

[Term]
id: CHEBI:51917
name: formamidines
def: "Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H)." []
synonym: "[H]C(=N[*])N([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35359

[Term]
id: CHEBI:327686
name: 4-\{5-[4-ammino(imino)methylphenoxy]pentyloxy\}phenyl-iminomethanammine
is_a: CHEBI:35359

[Term]
id: CHEBI:247684
name: 4-\{5-[4-amino(imino)methylphenoxy]pentyloxy\}phenyl-iminomethanamine
is_a: CHEBI:35359

[Term]
id: CHEBI:45081
name: pentamidine
alt_id: CHEBI:45077
alt_id: CHEBI:7976
def: "A carboxamidine that has formula C19H24N4O2." []
synonym: "Pentamidine" EXACT [KEGG COMPOUND:]
synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:]
synonym: "1,5-bis(4-amidinophenoxy)pentane" RELATED [ChEBI:]
synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:]
synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" RELATED [ChemIDplus:]
synonym: "C19H24N4O2" RELATED FORMULA [ChEBI:]
synonym: "C19H24N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35359

[Term]
id: CHEBI:616459
name: carbamimidoylazanium
is_a: CHEBI:35359
relationship: is_conjugate_base_of CHEBI:30087

[Term]
id: CHEBI:35363
name: carbohydrazide
def: "A hydrazide consisting of hydrazine carrying one or more carboacyl groups." []
synonym: "carbohydrazides" RELATED [ChEBI:]
synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35362
is_a: CHEBI:35352

[Term]
id: CHEBI:2422
name: acetohydrazide
def: "A carbohydrazide that has formula C2H6N2O." []
synonym: "Acetic acid hydrazide" RELATED [ChemIDplus:]
synonym: "Monoacetylhydrazine" RELATED [ChemIDplus:]
synonym: "Acetylhydrazine" RELATED [KEGG COMPOUND:]
synonym: "acetohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monoacetyl hydrazine" RELATED [ChemIDplus:]
synonym: "Acethydrazide" RELATED [ChemIDplus:]
synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:37924
name: atazanavir
def: "A carbohydrazide that has formula C38H52N6O7." []
synonym: "ATZ" RELATED [ChemIDplus:]
synonym: "atazanavirum" RELATED INN [ChEBI:]
synonym: "atazanavir" RELATED INN [ChemIDplus:]
synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H52N6O7" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:38455
name: bisacylhydrazine insecticide
synonym: "diacylhydrazine insecticides" RELATED [ChEBI:]
synonym: "bisacylhydrazine insecticides" RELATED [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:61308
name: carbonyl dihydrazine
def: "A carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine." []
synonym: "N,N'-diaminourea" RELATED [ChemIDplus:]
synonym: "carbodihydrazide" RELATED [ChemIDplus:]
synonym: "N-aminohydrazinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "Carbonohydrazid" RELATED [ChEBI:]
synonym: "1,3-diaminourea" RELATED [ChEBI:]
synonym: "carbohydrazide" RELATED [ChemIDplus:]
synonym: "carbazide" RELATED [ChemIDplus:]
synonym: "hydrazinecarboxamide" RELATED [NIST Chemistry WebBook:]
synonym: "carbonodihydrazide" RELATED [ChEBI:]
synonym: "diaminourea" RELATED [ChEBI:]
synonym: "hydrazinecarbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazide hydrazinecarboxylic acid" RELATED [ChemIDplus:]
synonym: "carbonylbis-hydrazine" RELATED [ChemIDplus:]
synonym: "carbonic dihydrazide" RELATED [IUPAC:]
synonym: "4-aminosemicarbazide" RELATED [ChemIDplus:]
synonym: "carbonohydrazide" RELATED [ChemIDplus:]
synonym: "N-aminohydrazine carboxamide" RELATED [ChemIDplus:]
synonym: "cabazide" RELATED [NIST Chemistry WebBook:]
synonym: "CH6N4O" RELATED FORMULA [ChEBI:]
synonym: "NNC(=O)NN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEVRDFDBXJMZFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35363

[Term]
id: CHEBI:37598
name: nitrogen mustard
def: "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-C2H2-C2H2)2NR." []
synonym: "nitrogen mustards" RELATED [ChEBI:]
synonym: "nitrogen mustards" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35352

[Term]
id: CHEBI:28830
name: chlorambucil
alt_id: CHEBI:3601
alt_id: CHEBI:48770
alt_id: CHEBI:25817
def: "A nitrogen mustard that has formula C14H19Cl2NO2." []
synonym: "4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Leukeran" RELATED [NIST Chemistry WebBook:]
synonym: "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "Ambochlorin" RELATED [NIST Chemistry WebBook:]
synonym: "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "chloraminophen" RELATED [ChemIDplus:]
synonym: "phenylbutyric acid nitrogen mustard" RELATED [ChemIDplus:]
synonym: "Chlorambucil" EXACT [KEGG DRUG:]
synonym: "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid" RELATED [NIST Chemistry WebBook:]
synonym: "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHLORAMBUCIL" EXACT [PDBeChem:]
synonym: "C14H19Cl2NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598
is_a: CHEBI:36683

[Term]
id: CHEBI:28925
name: mechlorethamine
alt_id: CHEBI:25557
alt_id: CHEBI:6708
def: "A nitrogen mustard that has formula C5H11Cl2N." []
synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(beta-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen mustard" RELATED [ChemIDplus:]
synonym: "N-methyl-bis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dichloro-N-methyldiethylamine" RELATED [ChemIDplus:]
synonym: "methylbis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:]
synonym: "beta,beta'-dichlorodiethyl-N-methylamine" RELATED [NIST Chemistry WebBook:]
synonym: "methylbis(2-chloroethyl)amine" RELATED [ChemIDplus:]
synonym: "N-methyl-bis(2-chloroethyl)amine" RELATED [ChemIDplus:]
synonym: "chlormethine" RELATED [ChemIDplus:]
synonym: "bis(2-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:]
synonym: "Mechlorethamine" EXACT [KEGG COMPOUND:]
synonym: "C5H11Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598
is_a: CHEBI:36683

[Term]
id: CHEBI:34193
name: 2-(\{4-[bis(2-chloroethyl)amino]-2-methylphenyl\}diazenyl)benzoic acid
def: "A nitrogen mustard that has formula C18H19Cl2N3O2." []
synonym: "Azo-mustard" RELATED [KEGG COMPOUND:]
synonym: "4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene" RELATED [ChemIDplus:]
synonym: "2'-carboxy-2-methylphenylazo nitrogen mustard" RELATED [ChemIDplus:]
synonym: "CB 1414" RELATED [KEGG COMPOUND:]
synonym: "2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene" RELATED [KEGG COMPOUND:]
synonym: "2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid" RELATED [ChemIDplus:]
synonym: "4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid" RELATED [ChemIDplus:]
synonym: "C18H19Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(ccc1\\N=N\\c1ccccc1C(O)=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRQFCUCILBFUNR-QURGRASLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598

[Term]
id: CHEBI:37599
name: bis(2-chloroethyl)amine
def: "A nitrogen mustard that has formula C4H9Cl2N." []
synonym: "2-chloro-N-(2-chloroethyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH-Lost" RELATED [ChemIDplus:]
synonym: "bis(2-chloroethyl)amine" EXACT [IUPAC:]
synonym: "nornitrogen mustard" RELATED [ChemIDplus:]
synonym: "2,2'-dichlorodiethylamine" RELATED [ChemIDplus:]
synonym: "bis(chloroethyl)amine" RELATED [ChemIDplus:]
synonym: "C4H9Cl2N" RELATED FORMULA [ChEBI:]
synonym: "ClCCNCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37598

[Term]
id: CHEBI:55369
name: ifosfamides
def: "Compounds containing an ifosfamide skeleton." []
synonym: "isosfamides" RELATED [ChEBI:]
is_a: CHEBI:37598

[Term]
id: CHEBI:5864
name: ifosfamide
alt_id: CHEBI:219640
def: "A nitrogen mustard alkylating agent used in the treatment of cancer" []
synonym: "Isophosphamide" RELATED [ChemIDplus:]
synonym: "Iphosphamide" RELATED [DrugBank:]
synonym: "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "isosfamide" RELATED [ChEBI:]
synonym: "ifosfamida" RELATED INN [ChemIDplus:]
synonym: "ifosfamidum" RELATED INN [ChemIDplus:]
synonym: "ifosfamide" RELATED INN [ChemIDplus:]
synonym: "Isofosfamide" RELATED [DrugBank:]
synonym: "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide" RELATED [ChemIDplus:]
synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCNP1(=O)OCCCN1CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55369

[Term]
id: CHEBI:38532
name: hydrazone
def: "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues)." []
synonym: "hydrazones" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazones" RELATED [ChEBI:]
is_a: CHEBI:35352
is_a: CHEBI:50860

[Term]
id: CHEBI:39365
name: organonitrogen pesticide
is_a: CHEBI:35352

[Term]
id: CHEBI:38821
name: quinoxaline pesticide
is_a: CHEBI:39365

[Term]
id: CHEBI:38820
name: quinoxaline acaricide
is_a: CHEBI:38821
is_a: CHEBI:39366

[Term]
id: CHEBI:38819
name: quinoxaline fungicide
is_a: CHEBI:38821

[Term]
id: CHEBI:39364
name: dinitrophenol pesticide
is_a: CHEBI:39365

[Term]
id: CHEBI:39363
name: dinitrophenol acaricide
is_a: CHEBI:39364
is_a: CHEBI:39366

[Term]
id: CHEBI:39366
name: organonitrogen acaricide
is_a: CHEBI:39365

[Term]
id: CHEBI:46984
name: benzimidazolamine pesticide
synonym: "aminobenzimidazole pesticide" RELATED [ChEBI:]
synonym: "benzimidazolamine pesticides" RELATED [ChEBI:]
is_a: CHEBI:39365

[Term]
id: CHEBI:46686
name: azaalkane
synonym: "azaalkanes" RELATED [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:46687
name: diazaalkane
synonym: "diazaalkanes" RELATED [ChEBI:]
is_a: CHEBI:46686

[Term]
id: CHEBI:182290
name: N,N'-diethylethylenediamine
alt_id: CHEBI:48239
def: "A diazaalkane consisting of octane having the two aza groups at the 3- and 6-positions." []
synonym: "N,N'-diethyl-1,2-diaminoethane" RELATED [NIST Chemistry WebBook:]
synonym: "3,6-diazaoctane" RELATED [ChEBI:]
synonym: "1,2-bis(ethylamino)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-diethyl-1,2-ethanediamine" RELATED [ChemIDplus:]
synonym: "N,N'-diethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-diethylethylenediamine" EXACT [ChemIDplus:]
synonym: "C6H16N2" RELATED FORMULA [ChEBI:]
synonym: "CCNCCNCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJKRXEBLWJVYJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46687

[Term]
id: CHEBI:35283
name: nitrilium betaine
def: "Derivatives of nitriles having the general structure R-C#N(+)-Y(-). A subclass of 1,3-dipolar compounds including nitrile imides, nitrile oxides, nitrile sulfides and nitrile ylides." []
synonym: "nitrilium betaines" RELATED [ChEBI:]
synonym: "nitrilium betaines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35281
is_a: CHEBI:26469
is_a: CHEBI:35352

[Term]
id: CHEBI:47838
name: nitrile oxide
is_a: CHEBI:35283

[Term]
id: CHEBI:47839
name: nitrile sulfide
is_a: CHEBI:35283

[Term]
id: CHEBI:47840
name: nitrile selenide
is_a: CHEBI:35283

[Term]
id: CHEBI:47846
name: nitrile ylide
def: "A 1,3-dipolar compound having the structure: RC#N(+)-C(-)R2 <-> RC(-)=N(+)=CR2 <-> RC(+)=NC(-)R2 <-> R(.)C(.)-N=CR2." []
synonym: "iluro de nitrilo" RELATED [IUPAC:]
synonym: "ylure de nitrile" RELATED [IUPAC:]
synonym: "nitrile ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de nitrilo" RELATED [IUPAC:]
is_a: CHEBI:35283
is_a: CHEBI:51152

[Term]
id: CHEBI:47847
name: 2-(ethylidyneammonio)propan-2-ide
def: "A nitrile ylide that has formula C5H9N." []
synonym: "2-(ethylidyneazaniumyl)propan-2-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
synonym: "CC#[N+][C-](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9N/c1-4-6-5(2)3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHWYJHZOWRJJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47846

[Term]
id: CHEBI:22315
name: alkaloid
def: "Any of basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom (but not excluding those of animal origin). Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. By extension, certain neutral compounds biogenetically related to basic alkaloids are included." []
synonym: "alcaloide" RELATED [ChEBI:]
synonym: "Alkaloide" RELATED [ChEBI:]
synonym: "alcaloide" RELATED [ChEBI:]
synonym: "Alkaloid" EXACT [ChEBI:]
synonym: "alcaloides" RELATED [ChEBI:]
synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC:]
synonym: "alcaloides" RELATED [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:38605
name: phenethylamine alkaloid
synonym: "phenethylamine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:28346
name: mescaline
alt_id: CHEBI:6776
alt_id: CHEBI:25202
def: "A phenethylamine alkaloid that has formula C11H17NO3." []
synonym: "Meskalin" RELATED [ChEBI:]
synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" RELATED [ChemIDplus:]
synonym: "3,4,5-trimethoxybenzeneethanamine" RELATED [NIST Chemistry WebBook:]
synonym: "mezcalina" RELATED [ChEBI:]
synonym: "TMPEA" RELATED [NIST Chemistry WebBook:]
synonym: "mescalina" RELATED [ChEBI:]
synonym: "Mescalin" RELATED [ChemIDplus:]
synonym: "3,4,5-trimethoxyphenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "3,4,5-trimethoxyphenylethylamine" RELATED [ChemIDplus:]
synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mescaline" EXACT [KEGG COMPOUND:]
synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CCN)cc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHCSKNNOAZULRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38605

[Term]
id: CHEBI:3005
name: belladine
def: "A phenethylamine alkaloid that has formula C19H25NO3." []
synonym: "N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Belladine" EXACT [KEGG COMPOUND:]
synonym: "C19H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTXRLUQBZWBCGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38605

[Term]
id: CHEBI:5764
name: hordenine
def: "A phenethylamine alkaloid that has formula C10H15NO." []
synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyltyramine" RELATED [NIST Chemistry WebBook:]
synonym: "Hordenine" EXACT [KEGG COMPOUND:]
synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [ChemIDplus:]
synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [KEGG COMPOUND:]
synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [NIST Chemistry WebBook:]
synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38605

[Term]
id: CHEBI:51099
name: selegiline(1+)
def: "A phenethylamine alkaloid that has formula C13H18N." []
synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](C)(CC#C)C(C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38605
relationship: is_conjugate_acid_of CHEBI:50217

[Term]
id: CHEBI:50350
name: (-)-selegiline(1+)
def: "A selegiline(1+) that has formula C13H18N." []
synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:9086
is_a: CHEBI:51099

[Term]
id: CHEBI:38968
name: calycanthaceous alkaloid
is_a: CHEBI:22315

[Term]
id: CHEBI:38955
name: chimonanthine
def: "A calycanthaceous alkaloid that has formula C22H26N4." []
synonym: "1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N4" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:38968

[Term]
id: CHEBI:38953
name: (+)-chimonanthine
def: "A chimonanthine that has formula C22H26N4." []
synonym: "(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-CZYKHXBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38955

[Term]
id: CHEBI:87
name: (-)-chimonanthine
def: "A chimonanthine that has formula C22H26N4." []
synonym: "1-demethylcalycanthidine" RELATED [ChemIDplus:]
synonym: "chimonanthine" RELATED [ChemIDplus:]
synonym: "Chimonanthin" RELATED [ChemIDplus:]
synonym: "(-)-Chimonanthine" EXACT [KEGG COMPOUND:]
synonym: "(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-FNAHDJPLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38955

[Term]
id: CHEBI:38971
name: meso-chimonanthine
def: "A chimonanthine that has formula C22H26N4." []
synonym: "(3aR,3a'S,8aR,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26N4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-ZDNVTZCJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38955

[Term]
id: CHEBI:22861
name: betalain
def: "Any of a group of coloured alkaloids occurring widely in plants of the order Centrospermae. They are divided into two groups, betacyanins and betaxanthins, and both occur in plant vacuoles." []
synonym: "betalains" RELATED [ChemIDplus:]
is_a: CHEBI:22315

[Term]
id: CHEBI:53791
name: phenanthrene alkaloid
is_a: CHEBI:22315

[Term]
id: CHEBI:59333
name: monoamine alkaloid
def: "An alkaloid that contains one amino group connected to an aromatic ring by a two-carbon chain. All monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes." []
synonym: "monoamine alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:60529
name: ergoline alkaloid
def: "One of a class of naturally occurring alkaloids with a structure based on that of ergoline." []
synonym: "ergoline alkaloids" RELATED [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:60528
name: lysergol
def: "An alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8." []
synonym: "9,10-Didehydro-6-methyl-8-hydroxymethylergoline" RELATED [ChemIDplus:]
synonym: "(6-methyl-9,10-didehydroergolin-8beta-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lysergole" RELATED [ChemIDplus:]
synonym: "LOL" RELATED [ChemIDplus:]
synonym: "C16H18N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIXJFIJYBLJTMK-MEBBXXQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60529

[Term]
id: CHEBI:61379
name: harmala alkaloid
is_a: CHEBI:22315

[Term]
id: CHEBI:37960
name: cyanine dye
def: "Cyanine dyes are synthetic dyes with the general formula R2N[CH=CH]nCH=N(+)R2    <-> R2N(+)=CH[CH=CH]nNR2 (n is a small number) in which the nitrogen and part of the conjugated chain usually form part of a heterocyclic system, such as imidazole, pyridine, pyrrole, quinoline and thiazole." []
synonym: "cyanine dyes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyaninfarbstoff" RELATED [ChEBI:]
synonym: "Cyaninfarbstoff" RELATED [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:52193
name: NIR-820 dye
def: "A cyanine dye that has formula C40H47ClN2O10S2." []
synonym: "NIR820" RELATED [ChEBI:]
synonym: "4-{5-carboxy-2-[2-(3-{2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H47ClN2O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJEIDWZAADEXGG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:52302
name: Cy2 dye
synonym: "[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-14-12-20(44(36,37)38)18-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-15-13-21(45(39,40)41)19-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUMZIUDGEWDTIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:52720
name: CypHer5
def: "A C5-cyanine dye having differentially-substituted 2-indolyl units at each end." []
synonym: "6-{2-[5-(3,3-dimethyl-5-sulfo-3H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H36N2O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRQVBVFJEIJSIE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37960

[Term]
id: CHEBI:53091
name: carbodiimide
synonym: "[*]N=C=N[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:53090
name: 1,3-dicyclohexylcarbodiimide
def: "A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms." []
synonym: "1,3-Dicyclohexylcarbodiimide" EXACT [ChemIDplus:]
synonym: "N,N'-Methanetetraylbiscyclohexaamine" RELATED [ChemIDplus:]
synonym: "Dicyclohexylcarbodiimide" RELATED [ChemIDplus:]
synonym: "DCCD" RELATED [ChemIDplus:]
synonym: "N,N'-Dicyclohexylcarbodiimide" RELATED [ChemIDplus:]
synonym: "DCC" RELATED [ChemIDplus:]
synonym: "dicyclohexylmethanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(cyclohexyl)carbodiimide" RELATED [ChemIDplus:]
synonym: "Carbodicyclohexylimide" RELATED [NIST Chemistry WebBook:]
synonym: "DCCI" RELATED [ChemIDplus:]
synonym: "C13H22N2" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)N=C=NC1CCCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOSSAOTZNIDXMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53091

[Term]
id: CHEBI:53092
name: 1,3-diisopropylcarbodiimide
def: "A carbodiimide compound having an isopropyl substituent on both nitrogen atoms." []
synonym: "N,N-Diisopropylcarbodiimide" RELATED [NIST Chemistry WebBook:]
synonym: "Diisopropylcarbodiimide" RELATED [ChemIDplus:]
synonym: "N,N'-Diisopropylcarbodiimide" RELATED [ChemIDplus:]
synonym: "DIC" RELATED [ChEBI:]
synonym: "N,N'-Methanetetraylbis-2-propanamine" RELATED [ChemIDplus:]
synonym: "diisopropylmethanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-Methanetetraylbis(1-methylethylamine)" RELATED [ChemIDplus:]
synonym: "1,3-Diisopropylcarbodiimide" EXACT [ChemIDplus:]
synonym: "C7H14N2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N=C=NC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDNKZNFMNDZQMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53091

[Term]
id: CHEBI:53093
name: 1,3-di(p-tolyl)carbodiimide
def: "A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms." []
synonym: "DTC" RELATED [ChEBI:]
synonym: "bis(4-methylphenyl)methanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di-p-tolylcarbodiimide" RELATED [ChemIDplus:]
synonym: "C15H14N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)N=C=Nc1ccc(C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOSWPVRACYJBSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53091

[Term]
id: CHEBI:21731
name: N-glycosyl compound
def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond." []
synonym: "N-glycosyl compounds" RELATED [ChEBI:]
synonym: "N-glycoside" RELATED [ChEBI:]
synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-glycosides" RELATED [ChEBI:]
synonym: "glycosylamines" RELATED [IUPAC:]
is_a: CHEBI:35352
is_a: CHEBI:63161

[Term]
id: CHEBI:45312
name: beta-L-lyxofuranosylamine
def: "A N-glycosyl compound that has formula C5H11NO4." []
synonym: "beta-L-lyxofuranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUSMORJRYZFLSS-RSJOWCBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:26568
name: ribosylamine
is_a: CHEBI:21731

[Term]
id: CHEBI:60783
name: nucleoside analogue
def: "An analogue of a nucleoside, being an N-glycosyl compound in which the nitrogen-containing moiety is a modified nucleotide base. They are commonly used as antiviral products to prevent viral replication in infected cells." []
synonym: "nucleoside analogues" RELATED [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:62052
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc
def: "The N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." []
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-NHAc" RELATED [JCBN:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-18-13(30)12(29)16(8(4-24)33-18)36-20-15(32)17(10(27)7(3-23)35-20)37-19-14(31)11(28)9(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWDHUCVHZRWBKR-IGXBOIGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:62054
name: 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-N3
def: "The N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group." []
synonym: "2-deoxy-alpha-D-lyxo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl azide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl azide" RELATED [ChEBI:]
synonym: "C18H31N3O14" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31N3O14/c19-21-20-17-13(29)12(28)15(8(4-24)32-17)35-18-14(30)16(11(27)7(3-23)33-18)34-9-1-5(25)10(26)6(2-22)31-9/h5-18,22-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVVXICPCZVBVSE-MLFZLMIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62055
is_a: CHEBI:21731
is_a: CHEBI:22680

[Term]
id: CHEBI:62059
name: 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc
def: "The N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." []
synonym: "3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(11(5-24)32-18)35-20-15(31)17(12(28)10(4-23)34-20)36-19-8(27)2-7(26)9(3-22)33-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRHSTYWPDVNOSM-KKBPQJLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62055
is_a: CHEBI:21731

[Term]
id: CHEBI:62060
name: 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc
def: "The N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." []
synonym: "4-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(10(5-24)33-18)35-20-15(31)17(12(28)9(4-23)34-20)36-19-11(27)8(26)2-7(3-22)32-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KONSXHPNYHLRJI-SDZDCRGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62055
is_a: CHEBI:21731

[Term]
id: CHEBI:62062
name: 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc
def: "The N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group." []
synonym: "6-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-9(25)11(27)14(30)19(32-5)36-17-10(26)7(3-22)34-20(15(17)31)35-16-8(4-23)33-18(21-6(2)24)13(29)12(16)28/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEQZUTPKVDSXMR-LPNIXPJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62055
is_a: CHEBI:21731

[Term]
id: CHEBI:60481
name: N',N'',N'''-triacetylfusarinine C
def: "An hydroxamate siderophore produced by several fungal species." []
synonym: "triacetylfusarinine C" RELATED [SUBMITTER:]
synonym: "triacetylfusigen" RELATED [SUBMITTER:]
synonym: "ferric triacetylfusarinine C" RELATED [SUBMITTER:]
synonym: "{N,N',N''-[(3S,9Z,15S,21Z,27S,33Z)-7,19,31-tri(hydroxy-kappaO)-10,22,34-trimethyl-2,14,26-trioxo-8,20,32-tri(oxo-kappaO)-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-3,15,27-triyl]triacetamidato(3-)}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "TAF" RELATED [SUBMITTER:]
synonym: "N,N,N-triacetylfusarinine C" RELATED [ChEBI:]
synonym: "C39H57FeN6O15" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C2=[O+]4)O5)C(\\C=C(C)/CCOC1=O)=[O+]6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVTVLVVAXJPKM-IJGXQDLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
is_a: CHEBI:35352

[Term]
id: CHEBI:36684
name: organohalogen compound
def: "A compound containing at least one carbon-halogen bond." []
synonym: "organohalogen compounds" RELATED [ChEBI:]
is_a: CHEBI:33285
is_a: CHEBI:37578

[Term]
id: CHEBI:36683
name: organochlorine compound
def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." []
synonym: "chlororganische Verbindungen" RELATED [ChEBI:]
synonym: "chloroorganic compounds" RELATED [ChEBI:]
synonym: "organochlorine compounds" RELATED [ChEBI:]
synonym: "organochlorine compound" EXACT [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:23117

[Term]
id: CHEBI:34696
name: dieldrin
def: "An organochlorine insecticide that has formula C12H8Cl6O." []
synonym: "2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-" RELATED [NIST Chemistry WebBook:]
synonym: "(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene" RELATED [ChEBI:]
synonym: "1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus:]
synonym: "Dieldrin" EXACT [KEGG COMPOUND:]
synonym: "rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFBKLUNHFCTMDC-PICURKEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:36683

[Term]
id: CHEBI:25829
name: p-p'-N,N-di(2-chloroethyl)aminophenoxyphenylalanine
is_a: CHEBI:36683

[Term]
id: CHEBI:25818
name: 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline
def: "An organochlorine compound that has formula C12H18Cl2N2." []
synonym: "p-(bis(2-chloroethyl)amino)phenethylamine" RELATED [ChemIDplus:]
synonym: "CB 3034" RELATED [ChemIDplus:]
synonym: "4-(bis(2-chloroethyl)amino)benzeneethanamine" RELATED [ChemIDplus:]
synonym: "p-N,N-di-(2-chloroethyl)aminophenylethylamine" RELATED [ChemIDplus:]
synonym: "4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "NCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJKCNYLAFQAJDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:25434
name: bis(2-chloroethyl) sulfide
def: "An ethyl sulfide that has formula C4H8Cl2S." []
synonym: "Yperite" RELATED [NIST Chemistry WebBook:]
synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" RELATED [IUPAC:]
synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus:]
synonym: "Senfgas" RELATED [NIST Chemistry WebBook:]
synonym: "mustard gas" RELATED [ChemIDplus:]
synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lost" RELATED [NIST Chemistry WebBook:]
synonym: "bis(2-chloroethyl)sulfane" RELATED [IUPAC:]
synonym: "bis(2-chloroethyl) sulphide" RELATED [NIST Chemistry WebBook:]
synonym: "sulfur mustard" RELATED [ChemIDplus:]
synonym: "1,1'-thiobis(2-chloroethane)" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8Cl2S" RELATED FORMULA [ChEBI:]
synonym: "ClCCSCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKSKPIVNLNLAAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:23996

[Term]
id: CHEBI:19333
name: 2,4,6-trichloroanisole
def: "A monomethoxybenzene that has formula C7H5Cl3O." []
synonym: "Methyl 2,4,6-trichlorophenyl ether" RELATED [ChemIDplus:]
synonym: "1,3,5-trichloro-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tyrene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3,5-Trichloro-2-methoxybenzene" RELATED [ChemIDplus:]
synonym: "C7H5Cl3O" RELATED FORMULA [ChemIDplus:]
synonym: "COc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25235
is_a: CHEBI:36683

[Term]
id: CHEBI:28298
name: 2,2',4,4',5-pentachlorodiphenyl ether
alt_id: CHEBI:19278
alt_id: CHEBI:854
is_a: CHEBI:35618
is_a: CHEBI:36683

[Term]
id: CHEBI:38656
name: organochlorine pesticide
synonym: "organochlorine pesticides" RELATED [ChEBI:]
synonym: "Organochlorpestizid" RELATED [ChEBI:]
synonym: "chlororganische Pestizide" RELATED [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:25705
name: organochlorine insecticide
synonym: "organochlorine insecticides" RELATED [ChEBI:]
synonym: "chlororganische Insektizide" RELATED [ChEBI:]
synonym: "Organochlorinsektizid" RELATED [ChEBI:]
is_a: CHEBI:38656

[Term]
id: CHEBI:23457
name: cyclodiene organochlorine insecticide
def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." []
synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI:]
is_a: CHEBI:25705

[Term]
id: CHEBI:34623
name: chlordane
def: "A cyclodiene organochlorine insecticide that has formula C10H6Cl8." []
synonym: "1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene" RELATED [ChemIDplus:]
synonym: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:]
synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" RELATED [KEGG COMPOUND:]
synonym: "Chlordane" EXACT [KEGG COMPOUND:]
synonym: "Chlorindan" RELATED [ChemIDplus:]
synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" RELATED [ChemIDplus:]
synonym: "C10H6Cl8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37910
is_a: CHEBI:23457

[Term]
id: CHEBI:39068
name: cis-chlordane
def: "A chlordane that has formula C10H6Cl8." []
synonym: "(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:]
synonym: "alpha-Chlordane" RELATED [NIST Chemistry WebBook:]
synonym: "(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-IDTQJTQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34623

[Term]
id: CHEBI:39069
name: trans-chlordane
def: "A chlordane that has formula C10H6Cl8." []
synonym: "(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:]
synonym: "trans-gamma-Chlordane" RELATED [NIST Chemistry WebBook:]
synonym: "(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Chlordane" RELATED [NIST Chemistry WebBook:]
synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-OESJLNMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:34623

[Term]
id: CHEBI:38630
name: indoxacarb
def: "An organochlorine insecticide that has formula C22H17ClF3N3O7." []
synonym: "methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Steward" RELATED [ChemIDplus:]
synonym: "indoxacarb" EXACT [ChemIDplus:]
synonym: "C22H17ClF3N3O7" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBCVPMMZEGZULK-NRFANRHFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705

[Term]
id: CHEBI:38887
name: pyridalyl
def: "An organofluorine insecticide that has formula C18H14Cl4F3NO3." []
synonym: "pyridalyl" EXACT [ChemIDplus:]
synonym: "2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14Cl4F3NO3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEHJMNVBLRLZKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:38804

[Term]
id: CHEBI:6842
name: methoxychlor
def: "An organochlorine insecticide that has formula C16H15Cl3O2." []
synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "Methoxychlor" EXACT [KEGG COMPOUND:]
synonym: "dimethoxy-DDT" RELATED [ChemIDplus:]
synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [NIST Chemistry WebBook:]
synonym: "methoxy-DDT" RELATED [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-methoxychlor" RELATED [NIST Chemistry WebBook:]
synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:]
synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "C16H15Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKOZHOLGAGEJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705

[Term]
id: CHEBI:39167
name: chloropyridyl insecticide
is_a: CHEBI:25705

[Term]
id: CHEBI:34852
name: mirex
def: "A chlorocarbon that has formula C10Cl12." []
synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" RELATED [NIST Chemistry WebBook:]
synonym: "Mirex" EXACT [KEGG COMPOUND:]
synonym: "perchlorodihomocubane" RELATED [ChemIDplus:]
synonym: "perchloropentacyclodecane" RELATED [ChemIDplus:]
synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" RELATED [NIST Chemistry WebBook:]
synonym: "Dechlorane" RELATED BRAND_NAME [ChemIDplus:]
synonym: "CG-1283" RELATED [ChemIDplus:]
synonym: "1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane" RELATED [IUPAC:]
synonym: "C10Cl12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVYLCNUFSHDAAW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705
is_a: CHEBI:39226

[Term]
id: CHEBI:39347
name: chlorfenapyr
def: "An organofluorine acaricide that has formula C15H11BrClF3N2O." []
synonym: "Chlorfenapyr" EXACT [ChemIDplus:]
synonym: "AC 303630" RELATED [ChemIDplus:]
synonym: "Pirate" RELATED [ChemIDplus:]
synonym: "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "CL 303630" RELATED [ChemIDplus:]
synonym: "C15H11BrClF3N2O" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWFOCCVIPCEQCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38806
is_a: CHEBI:38657
is_a: CHEBI:25705
is_a: CHEBI:38804

[Term]
id: CHEBI:16548
name: chlordecone
alt_id: CHEBI:3609
alt_id: CHEBI:23110
alt_id: CHEBI:13968
def: "An organochlorine insecticide that has formula C10Cl10O." []
synonym: "GC 1189" RELATED [ChemIDplus:]
synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [ChemIDplus:]
synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" RELATED [ChemIDplus:]
synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [IUPAC:]
synonym: "Kepone" RELATED [KEGG COMPOUND:]
synonym: "Chlordecone" EXACT [KEGG COMPOUND:]
synonym: "C10Cl10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHHGDZSESBACKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25705

[Term]
id: CHEBI:38657
name: organochlorine acaricide
synonym: "chlororganische Akarizide" RELATED [ChEBI:]
synonym: "organochlorine acaricides" RELATED [ChEBI:]
is_a: CHEBI:38656

[Term]
id: CHEBI:39330
name: tetradifon
def: "An organochlorine acaricide that has formula C12H6Cl4O2S." []
synonym: "4-chlorophenyl 2,4,5-trichlorophenyl sulfone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetradifon" EXACT [ChemIDplus:]
synonym: "2,4,5,4'-tetrachlorodiphenyl sulfone" RELATED [ChemIDplus:]
synonym: "C12H6Cl4O2S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLGCXEBRWGEOQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657

[Term]
id: CHEBI:39361
name: flumethrin
def: "An organofluorine acaricide that has formula C28H22Cl2FNO3." []
synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H22Cl2FNO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXWCBRDRVXHABN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38657
is_a: CHEBI:38806

[Term]
id: CHEBI:3131
name: bithionol
def: "Diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders." []
synonym: "2,2'-sulfanediylbis(4,6-dichlorophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bithionol" EXACT [KEGG COMPOUND:]
synonym: "Bithionol sulfide" RELATED [ChemIDplus:]
synonym: "2-Hydroxy-3,5-dichlorophenyl sulfide" RELATED [ChemIDplus:]
synonym: "Bithin" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide" RELATED [ChemIDplus:]
synonym: "2,2'-Thiobis(4,6-dichlorophenol)" RELATED [ChEBI:]
synonym: "Bis(3,5-dichloro-2-hydroxyphenyl) sulfide" RELATED [ChemIDplus:]
synonym: "C12H6Cl4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFIOVJDNOJYLKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683
is_a: CHEBI:38656

[Term]
id: CHEBI:39226
name: chlorocarbon
def: "Compounds consisting wholly of chlorine and carbon." []
synonym: "chlorocarbon" EXACT [ChEBI:]
synonym: "chlorocarbons" RELATED [ChEBI:]
synonym: "chlorocarbons" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36683

[Term]
id: CHEBI:51996
name: perchlorofulvalene
def: "A fulvalene that has formula C10Cl8." []
synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadiene-1-ylidene" RELATED [ChemIDplus:]
synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene" RELATED [ChemIDplus:]
synonym: "octachlorofulvalene" RELATED [ChemIDplus:]
synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene" RELATED [ChemIDplus:]
synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "octachloropentafulvalene" RELATED [ChemIDplus:]
synonym: "2,2',3,3',4,4',5,5'-octachloro-1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octachlorobicyclopentadienylidene" RELATED [NIST Chemistry WebBook:]
synonym: "C10Cl8" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14" RELATED InChI [ChEBI:]
synonym: "InChIKey=KWINUFZNQMNMJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51995
is_a: CHEBI:39226

[Term]
id: CHEBI:17184
name: chlordecone alcohol
alt_id: CHEBI:23111
alt_id: CHEBI:13969
alt_id: CHEBI:3610
def: "An organochlorine compound that has formula C10H2Cl10O." []
synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-ol" RELATED [IUPAC:]
synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "reduced kepone" RELATED [ChEBI:]
synonym: "Chlordecone alcohol" EXACT [KEGG COMPOUND:]
synonym: "C10H2Cl10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBEIHNKADVMCJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:50932
name: (E)-chlorprothixene
def: "An organochlorine compound that has formula C18H18ClNS." []
synonym: "(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18ClNS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:39161
name: 1,1,1-trichloro-2,2-diphenylethane
def: "An organochlorine compound that has formula C14H11Cl3." []
synonym: "DPT" RELATED [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" RELATED [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-diphenyl-2,2,2-trichloroethane" RELATED [ChemIDplus:]
synonym: "DPE" RELATED [ChemIDplus:]
synonym: "2,2-diphenyl-1,1,1-trichloroethane" RELATED [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,1,1-trichloro-2,2-diphenylethane" EXACT [ChemIDplus:]
synonym: "C14H11Cl3" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZADGQTHIZZOKGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:38884
is_a: CHEBI:36683

[Term]
id: CHEBI:34718
name: 1-chloro-2,4-dinitrobenzene
def: "A chlorobenzene compound with two nitro substituents in the 2- and 4-positions." []
synonym: "Dinitrochlorobenzene" RELATED [KEGG COMPOUND:]
synonym: "DNCB" RELATED [ChEBI:]
synonym: "1-Chloro-2,4-dinitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "1-Chloro-2,4-dinitrobenzol" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrochlorobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorodinitrobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrophenyl chloride" RELATED [ChemIDplus:]
synonym: "Dncb" RELATED [NIST Chemistry WebBook:]
synonym: "1-chloro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:]
synonym: "1,3-Dinitro-4-chlorobenzene" RELATED [ChemIDplus:]
synonym: "6-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:]
synonym: "Cdnb" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dinitro-1-chlorobenzene" RELATED [ChemIDplus:]
synonym: "C6H3ClN2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAHLCBVHPDDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:35716

[Term]
id: CHEBI:53053
name: 1-chloro-2,4,6-trinitrobenzene
def: "A chlorobenzene compound with three nitro substituents in the 2-, 4- and 6-positions." []
synonym: "Trinitrochlorobenzene" RELATED [ChEBI:]
synonym: "2,4,6-Trinitrochlorobenzene" RELATED [ChemIDplus:]
synonym: "TNCB" RELATED [ChEBI:]
synonym: "Tncb" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-Trinitro-1-chlorobenzene" RELATED [ChemIDplus:]
synonym: "2-Chloro-1,3,5-trinitrobenzene" RELATED [ChemIDplus:]
synonym: "Picryl chloride" RELATED [ChemIDplus:]
synonym: "2-chloro-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Chloro-2,4,6-trinitrobenzene" EXACT [ChemIDplus:]
synonym: "C6H2ClN3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJRJRUMKQCMYDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:36683

[Term]
id: CHEBI:53399
name: poly(4-chloromethlystyrene)
def: "A polymer composed of repeating 1-(chloromethyl)-4-ethylbenzene units." []
synonym: "poly{1-[4-(chloromethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(4-chloromethyl styrene)" RELATED [SUBMITTER:]
synonym: "poly(p-chloromethyl styrene)" RELATED [SUBMITTER:]
synonym: "poly[1-(chloromethyl)-4-vinylbenzene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-chloromethylstyrene)" RELATED [SUBMITTER:]
synonym: "(C9H9Cl)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270
is_a: CHEBI:36683

[Term]
id: CHEBI:110423
name: clodronic acid
def: "Methylene chloride in which both hydrogens are substituted by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." []
synonym: "dichloromethylene-1,1-bisphosphonic acid" RELATED [ChEBI:]
synonym: "(dichloromethylene)bisphosphonic acid" RELATED [ChEBI:]
synonym: "clodronsaeure" RELATED [ChemIDplus:]
synonym: "(dichloromethylene)diphosphonic acid" RELATED [ChEBI:]
synonym: "dichloromethylidene diphosphonate" RELATED [ChemIDplus:]
synonym: "clodronic acid" RELATED INN [ChemIDplus:]
synonym: "acide clodronique" RELATED INN [ChemIDplus:]
synonym: "acidum clodronicum" RELATED INN [ChemIDplus:]
synonym: "(dichloromethanediyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloromethylene-1,1-diphosphonic acid" RELATED [ChEBI:]
synonym: "(Dichloro-phosphono-methyl)-phosphonic acid" RELATED [ChEMBL:]
synonym: "acido clodronico" RELATED INN [ChemIDplus:]
synonym: "clodronate" RELATED [ChemIDplus:]
synonym: "CH4Cl2O6P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)C(Cl)(Cl)P(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069
is_a: CHEBI:36683
relationship: is_conjugate_acid_of CHEBI:59585

[Term]
id: CHEBI:59585
name: clondronate(2-)
def: "The dianion resulting from the removal of two protons from clondronic acid." []
synonym: "clodronate" RELATED [ChEBI:]
synonym: "clodronate dianion" RELATED [ChEBI:]
synonym: "dichloromethylene-1,1-bis(hydrogen phosphate)" RELATED [ChEBI:]
synonym: "(dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloromethylenebisphosphonate" RELATED [ChEBI:]
synonym: "CH2Cl2O6P2" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683
relationship: is_conjugate_base_of CHEBI:110423

[Term]
id: CHEBI:556580
name: fenticlor
def: "A diaryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine." []
synonym: "2,2'-Thiobis4-chlorophenol" RELATED [NIST Chemistry WebBook:]
synonym: "fenticlorum" RELATED INN [ChemIDplus:]
synonym: "2,2'-sulfanediylbis(4-chlorophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "fenticloro" RELATED INN [ChemIDplus:]
synonym: "2,2'-Thiobis(4-chlorophenol)" RELATED [ChemIDplus:]
synonym: "fenticlor" RELATED INN [KEGG DRUG:]
synonym: "Fentichlor" RELATED [ChemIDplus:]
synonym: "Bis(2-hydroxy-5-chlorophenyl)sulfide" RELATED [ChemIDplus:]
synonym: "2,2'-Dihydroxy-5,5'-dichlorophenyl sulfide" RELATED [ChemIDplus:]
synonym: "5,5'-Dichloro-2,2'-dihydroxydiphenyl sulfide" RELATED [ChemIDplus:]
synonym: "Bis(2-hydroxy-5-chlorophenyl) sulfide" RELATED [ChemIDplus:]
synonym: "Phentichlorum" RELATED [ChemIDplus:]
synonym: "C12H8Cl2O2S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANUSOIHIIPAHJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683
is_a: CHEBI:36683

[Term]
id: CHEBI:47291
name: 3-chloro-D-alanine zwitterion
def: "Zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." []
synonym: "3-chloro-D-alanine" RELATED [UniProt:]
synonym: "(2S)-2-azaniumyl-3-chloropropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-chloropropanoate" RELATED [PDBeChem:]
synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CCl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:36683

[Term]
id: CHEBI:60701
name: 5-chloropentanoic acid
def: "An organochlorine compound comprising pentanoic acid with a 5-chloro substituent." []
synonym: "5-chloropentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-chlorovaleric acid" RELATED [ChemIDplus:]
synonym: "5-chloro-n-valeric acid" RELATED [NIST Chemistry WebBook:]
synonym: "omega-chloropentanoic acid" RELATED [ChEBI:]
synonym: "omega-chlorovaleric acid" RELATED [ChEBI:]
synonym: "5-chloro-valeric acid" RELATED [ChEBI:]
synonym: "5-chloro-pentanoic acid" RELATED [ChEBI:]
synonym: "C5H9ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSXDKDWNIPOSMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:34189
name: 2',3',4',5'-tetrachlorobiphenyl-3-ol
def: "An organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'." []
synonym: "2',3',4',5'-Tetrachloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "2',3',4',5'-tetrachloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',3',4',5'-Tetrachloro-3-biphenylol" RELATED [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNSUIQQZIUKGPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:34192
name: 2',5'-dichlorobiphenyl-3-ol
def: "An organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2' and -5'." []
synonym: "2',5'-Dichloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "2',5'-Dichloro-3-biphenylol" RELATED [KEGG COMPOUND:]
synonym: "2',5'-dichloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',5'-Dichloro-(1,1'-biphenyl)-3-ol" RELATED [ChemIDplus:]
synonym: "C12H8Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRRLNQOPCMALNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:34223
name: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol
def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6." []
synonym: "2,3,5,6-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:]
synonym: "2,3,5,6-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTJLKJPIKUPJIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:34267
name: 2-chloro-1,1'-biphenyl-4,4'-diol
def: "An organochlorine compound formed formally by chlorination of biphenyl-4,4'-diol at C-2." []
synonym: "4,4'-dihydroxy-2'-chlorobiphenyl" RELATED [ChemIDplus:]
synonym: "2-Chloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:]
synonym: "2-chloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-(1,1'-biphenyl)-4,4'-diol" RELATED [KEGG COMPOUND:]
synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccc(O)cc1Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDDOUBZCBHJDLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36683

[Term]
id: CHEBI:19503
name: N-isopropyl-2-chloroacetanilide
def: "An anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent." []
synonym: "2-chloro-N-isopropylacetanilide" RELATED [ChEBI:]
synonym: "alpha-chloro-N-isopropylacetanilid" RELATED [NIST Chemistry WebBook:]
synonym: "Propachlor" RELATED BRAND_NAME [ChemIDplus:]
synonym: "alpha-Chloro-N-isopropylacetanilide" RELATED [ChemIDplus:]
synonym: "Propachlore" RELATED BRAND_NAME [ChemIDplus:]
synonym: "N-isopropyl-alpha-chloroacetanilide" RELATED [UM-BBD:]
synonym: "Chloressigsaeure-N-isopropylanilid" RELATED [ChemIDplus:]
synonym: "Bexton 4L" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Ramrod 65" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2-chloro-N-isopropyl-N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitacid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2-Chloro-N-(1-methylethyl)-N-phenylacetamide" RELATED [ChemIDplus:]
synonym: "Niticid" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Kartex A" RELATED BRAND_NAME [ChemIDplus:]
synonym: "C11H14ClNO" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N(C(=O)CCl)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13248
is_a: CHEBI:36683

[Term]
id: CHEBI:37141
name: organobromine compound
def: "A compound containing at least one carbon-bromine bond." []
synonym: "organobromine compounds" RELATED [ChEBI:]
synonym: "bromoorganic compound" RELATED [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:22928

[Term]
id: CHEBI:37158
name: bromocarboxylic acid
is_a: CHEBI:37141

[Term]
id: CHEBI:58999
name: 2,4-dinitrobromobenzene
def: "Bromobenzene substituted at C-2 and -4 with nitro groups." []
synonym: "DNBB" RELATED [ChEBI:]
synonym: "1-bromo-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dinitrophenyl bromide" RELATED [ChemIDplus:]
synonym: "o,p-Dinitrophenyl bromide" RELATED [ChemIDplus:]
synonym: "4-Bromo-1,3-dinitrobenzene" RELATED [ChemIDplus:]
synonym: "C6H3BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBOPJYORIDJAFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37141
is_a: CHEBI:48109

[Term]
id: CHEBI:59857
name: benzyl bromides
def: "Compounds containing a (bromomethyl)benzene skeleton." []
synonym: "benzylic bromides" RELATED [ChEBI:]
synonym: "benzylic bromide" RELATED [ChEBI:]
is_a: CHEBI:59851
is_a: CHEBI:37141

[Term]
id: CHEBI:59858
name: benzyl bromide
def: "Toluene substituted on the alpha-carbon with bromine." []
synonym: "alpha-bromotoluene" RELATED [ChemIDplus:]
synonym: "(bromomethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromophenylmethane" RELATED [ChemIDplus:]
synonym: "Phenylmethyl bromide" RELATED [ChemIDplus:]
synonym: "C7H7Br" RELATED FORMULA [ChEBI:]
synonym: "BrCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGEZXYOZHKGVCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59857

[Term]
id: CHEBI:62822
name: 4-nitrobenzyl bromide
def: "A C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position." []
synonym: "alpha-Bromo-p-nitrotoluene" RELATED [ChemIDplus:]
synonym: "1-(bromomethyl)-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Bromomethyl)nitrobenzene" RELATED [ChemIDplus:]
synonym: "p-Nitrobenzyl bromide" RELATED [ChemIDplus:]
synonym: "alpha-Bromo-4-nitrotoluene" RELATED [ChemIDplus:]
synonym: "p-(Bromomethyl)nitrobenzene" RELATED [ChemIDplus:]
synonym: "Nitrobenzyl bromide" RELATED [ChemIDplus:]
synonym: "alpha-Bromoparanitrotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6BrNO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(CBr)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VOLRSQPSJGXRNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:59857

[Term]
id: CHEBI:37142
name: organoiodine compound
def: "An organoiodine compound is a compound containing at least one carbon-iodine bond." []
synonym: "organoiodine compound" EXACT [ChEBI:]
synonym: "organoiodine compounds" RELATED [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:24860

[Term]
id: CHEBI:16355
name: 1-iodo-2-methoxybenzene
alt_id: CHEBI:11603
alt_id: CHEBI:19666
alt_id: CHEBI:1175
def: "An organoiodine compound that has formula C7H7IO." []
synonym: "1-iodo-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodophenol methyl ether" RELATED [KEGG COMPOUND:]
synonym: "C7H7IO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVQWNQBEUKXONL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618
is_a: CHEBI:37142

[Term]
id: CHEBI:59000
name: 2,4-dinitroiodobenzene
def: "Iodobenzene substituted at C-2 and -4 with nitro groups." []
synonym: "4-iodo-1,3-dintrobenzene" RELATED [ChEBI:]
synonym: "2,4-dinitro-1-iodobenzene" RELATED [ChEBI:]
synonym: "6-iodo-1,3-dintrobenzene" RELATED [ChEBI:]
synonym: "1-iodo-2,4-dinitrobenzene" RELATED [ChEBI:]
synonym: "C6H3IN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXMKXMJLXRTQSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48109
is_a: CHEBI:37142

[Term]
id: CHEBI:31705
name: iodixanol
def: "A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography." []
synonym: "iodixanol" RELATED INN [ChemIDplus:]
synonym: "5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)" RELATED [ChemIDplus:]
synonym: "iodixanolum" RELATED INN [ChemIDplus:]
synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H44I6N6O15" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBQNWMBBSKPBAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37142

[Term]
id: CHEBI:37143
name: organofluorine compound
def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." []
synonym: "fluoroorganic compound" RELATED [ChEBI:]
synonym: "fluororganische Verbindungen" RELATED [ChEBI:]
synonym: "organofluorine compound" EXACT [ChEBI:]
synonym: "fluoroorganic compounds" RELATED [ChEBI:]
synonym: "fluoroorganics" RELATED [ChEBI:]
synonym: "organofluorine compounds" RELATED [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:24062

[Term]
id: CHEBI:35551
name: fluoroalkanoic acid
synonym: "fluoroalkanoic acids" RELATED [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:35546
name: perfluorodecanoic acid
def: "A fluoroalkanoic acid that has formula C10HF19O2." []
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoro-n-decanoic acid" RELATED [ChemIDplus:]
synonym: "Ndfda" RELATED [ChemIDplus:]
synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFDA" RELATED [ChemIDplus:]
synonym: "perfluorodecanoic acid" EXACT [ChemIDplus:]
synonym: "nonadecafluoro-n-decanoic acid" RELATED [ChemIDplus:]
synonym: "C10HF19O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCIUEQPBYFRTEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35551

[Term]
id: CHEBI:38679
name: fluorobiphenyl
is_a: CHEBI:37143

[Term]
id: CHEBI:38805
name: organofluorine pesticide
synonym: "organofluorine pesticides" RELATED [ChEBI:]
synonym: "fluororganische Pestizide" RELATED [ChEBI:]
synonym: "fluoroorganic pesticide" RELATED [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38804
name: organofluorine insecticide
synonym: "fluororganische Insektizide" RELATED [ChEBI:]
synonym: "organofluorine insecticides" RELATED [ChEBI:]
synonym: "fluoroorganic insecticide" RELATED [ChEBI:]
is_a: CHEBI:38805

[Term]
id: CHEBI:39291
name: flonicamid
def: "An organofluorine insecticide that has formula C9H6F3N3O." []
synonym: "N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Flonicamid" EXACT [ChemIDplus:]
synonym: "C9H6F3N3O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1ccncc1C(=O)NCC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38804

[Term]
id: CHEBI:38806
name: organofluorine acaricide
synonym: "organofluorine acaricides" RELATED [ChEBI:]
synonym: "fluoroorganic acaricide" RELATED [ChEBI:]
synonym: "fluororganische Akarizide" RELATED [ChEBI:]
is_a: CHEBI:38805

[Term]
id: CHEBI:39329
name: etoxazole
def: "An organofluorine acaricide that has formula C21H23F2NO2." []
synonym: "2-(2,6-difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole" RELATED [ChemIDplus:]
synonym: "Etoxazole" EXACT [ChemIDplus:]
synonym: "4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H23F2NO2" RELATED FORMULA [ChEBI:]
synonym: "CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXSZQYVWNJNRAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38806

[Term]
id: CHEBI:38824
name: fluorocarbon
def: "Compounds consisting wholly of fluorine and carbon." []
synonym: "fluorocarbon" EXACT [ChEBI:]
synonym: "fluorocarbons" RELATED [ChEBI:]
synonym: "fluorocarbons" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38848
name: perfluorodecalin
def: "A fluorocarbon that has formula C10F18." []
synonym: "decahydrooctadecafluoronaphthalene" RELATED [ChemIDplus:]
synonym: "FDC" RELATED [ChEBI:]
synonym: "octadecafluorodecaline" RELATED [NIST Chemistry WebBook:]
synonym: "octadecafluorodecahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "Perflunafene" RELATED [ChemIDplus:]
synonym: "perfluorodecalin" EXACT [ChemIDplus:]
synonym: "C10F18" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWEYRJFJVCLAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:38853

[Term]
id: CHEBI:38866
name: tetrafluoroethene
def: "A fluorocarbon that has formula C2F4." []
synonym: "1,1,2,2-tetrafluoroethylene" RELATED [ChemIDplus:]
synonym: "C2F4" RELATED [IUPAC:]
synonym: "TFE" RELATED [ChemIDplus:]
synonym: "Tetrafluoraethen" RELATED [ChEBI:]
synonym: "tetrafluoroethylene" RELATED [ChemIDplus:]
synonym: "perfluoroethene" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoroethylene" RELATED [ChemIDplus:]
synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2C=CF2" RELATED [IUPAC:]
synonym: "Tetrafluoraethylen" RELATED [ChEBI:]
synonym: "Perfluoraethylen" RELATED [ChEBI:]
synonym: "C2F4" RELATED FORMULA [ChEBI:]
synonym: "FC(F)=C(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2F4/c3-1(4)2(5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFKJFAAPBSQJPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38824

[Term]
id: CHEBI:39429
name: hexafluoroacetone
def: "An organofluorine compound that has formula C3F6O." []
synonym: "1,1,1,3,3,3-hexafluoroacetone" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1,3,3,3-hexafluoro-2-propanone" RELATED [ChemIDplus:]
synonym: "(CF3)2CO" RELATED [NIST Chemistry WebBook:]
synonym: "6FK" RELATED [ChemIDplus:]
synonym: "perfluoro-2-propanone" RELATED [ChemIDplus:]
synonym: "hexafluoropropanone" RELATED [NIST Chemistry WebBook:]
synonym: "perfluoroacetone" RELATED [ChemIDplus:]
synonym: "C3F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(=O)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBZWSGALLODQNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:47852
name: fluoroalcohol
is_a: CHEBI:37143

[Term]
id: CHEBI:52172
name: nilotinib
def: "An organofluorine compound that has formula C28H22F3N7O." []
synonym: "4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMN107" RELATED [ChemIDplus:]
synonym: "nilotinib" RELATED INN [WHO MedNet:]
synonym: "nilotinibum" RELATED INN [ChEBI:]
synonym: "AMN 107" RELATED [ChemIDplus:]
synonym: "C28H22F3N7O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:53049
name: 1-fluoro-2,4-dinitrobenzene
def: "A fluorobenzene compound with two nitro substituents in the 2- and 4-positions." []
synonym: "2,4-DNFB" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrobenzene fluoride" RELATED [ChemIDplus:]
synonym: "DNFB" RELATED [ChemIDplus:]
synonym: "FDNB" RELATED [ChemIDplus:]
synonym: "2,4-Dnfb" RELATED [NIST Chemistry WebBook:]
synonym: "1-fluoro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluoro-2,4-dinitrobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrofluorobenzene" RELATED [ChemIDplus:]
synonym: "1-Fluoro-2,4-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrophenyl fluoride" RELATED [ChemIDplus:]
synonym: "DFB" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,4-Fluorodinitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dinitro-1-fluorobenzene" RELATED [ChemIDplus:]
synonym: "Fluorodinitrobenzene" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrobenzenefluoride" RELATED [ChemIDplus:]
synonym: "Dinitrofluorobenzene" RELATED [ChemIDplus:]
synonym: "C6H3FN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LOTKRQAVGJMPNV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37143

[Term]
id: CHEBI:9130
name: sevoflurane
def: "An ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups." []
synonym: "Sevofluran" RELATED [ChemIDplus:]
synonym: "Sevofluranum" RELATED INN [ChemIDplus:]
synonym: "Sevoflurane" RELATED INN [ChemIDplus:]
synonym: "1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane" RELATED [ChemIDplus:]
synonym: "Sevoflurano" RELATED INN [ChemIDplus:]
synonym: "C4H3F7O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FCOC(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:25698

[Term]
id: CHEBI:60635
name: 2-nitro-1-(2-trifluoromethoxyphenyl)ethanone
def: "Ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group." []
synonym: "2-nitro-1-[2-(trifluoromethoxy)phenyl]ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "EMD 335823" RELATED BRAND_NAME [SUBMITTER:]
synonym: "C9H6F3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H6F3NO4/c10-9(11,12)17-8-4-2-1-3-6(8)7(14)5-13(15)16/h1-4H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YATRFQSUJUXJHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:37143

[Term]
id: CHEBI:42700
name: 2-deoxy-2-fluoro-beta-L-fucose
def: "An organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine." []
synonym: "2-deoxy-2-fluoro-beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE" RELATED [PDBeChem:]
synonym: "C6H11FO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRKXGKIPOMIQOD-QYESYBIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:49137
name: 2-deoxy-2-fluoro-D-glucose
def: "A monosaccharide that is glucose in which the hydroxy group at position 2 is replaced by fluorine." []
synonym: "2-deoxy-2-fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:35381

[Term]
id: CHEBI:49135
name: 2-deoxy-2-fluoro-aldehydo-D-glucose
def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R,5R)-2-fluoro-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOYNUTHNTBLRMT-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49137

[Term]
id: CHEBI:49136
name: 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose
def: "A 2-deoxy-2-fluoro-aldehydo-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOYNUTHNTBLRMT-MXWOLSILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49135
is_a: CHEBI:49134

[Term]
id: CHEBI:49126
name: 2-deoxy-2-fluoro-D-glucopyranose
def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49137
is_a: CHEBI:49140

[Term]
id: CHEBI:49128
name: 2-deoxy-2-fluoro-beta-D-glucose
def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49126

[Term]
id: CHEBI:49131
name: 2-deoxy-2-((18)F)fluoro-beta-D-glucose
def: "A 2-deoxy-2-fluoro-beta-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-RCVQEXLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49130
is_a: CHEBI:49128

[Term]
id: CHEBI:49132
name: 2-deoxy-2-fluoro-alpha-D-glucose
alt_id: CHEBI:49129
alt_id: CHEBI:42633
def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-DEOXY-2FLUORO-GLUCOSE" RELATED [PDBeChem:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49126
relationship: has_parent_hydride CHEBI:17925

[Term]
id: CHEBI:31617
name: 2-deoxy-2-((18)F)fluoro-alpha-D-glucose
def: "A 2-deoxy-2-fluoro-alpha-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-(fluoro-(18)F)-alpha-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "(18)FDG" RELATED [ChemIDplus:]
synonym: "Fludeoxyglucose F18" RELATED BRAND_NAME [ChemIDplus:]
synonym: "2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose" RELATED [ChemIDplus:]
synonym: "C6H11FO5" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-AHXZWLDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49130
is_a: CHEBI:49132

[Term]
id: CHEBI:49130
name: 2-deoxy-2-((18)F)fluoro-D-glucopyranose
def: "A 2-deoxy-2-((18)F)fluoro-D-glucose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-GLCXRVCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49126
is_a: CHEBI:49134

[Term]
id: CHEBI:49134
name: 2-deoxy-2-((18)F)fluoro-D-glucose
synonym: "Fluorodeoxyglucose F18" RELATED [ChemIDplus:]
synonym: "(18)F fluorodeoxyglucose" RELATED [ChemIDplus:]
synonym: "2-deoxy-2-((18)F)fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-(fluoro-(18)F)-D-glucose" RELATED [ChemIDplus:]
synonym: "2-deoxy-2-fluoro-(18)F-D-glucose" RELATED [ChemIDplus:]
synonym: "fluorine-18 fluorodeoxyglucose" RELATED [ChemIDplus:]
synonym: "((18)F)-2-fluoro-2-deoxy-D-glucose" RELATED [ChemIDplus:]
synonym: "2-deoxy-2-((18)F)fluoroglucose" RELATED [ChemIDplus:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49127
is_a: CHEBI:49137

[Term]
id: CHEBI:59851
name: benzyl halide
def: "Any compound containing a (halomethyl)benzene skeleton." []
synonym: "benzyl halides" RELATED [ChEBI:]
is_a: CHEBI:36684

[Term]
id: CHEBI:59852
name: benzyl chlorides
def: "Compounds containing a (chloromethyl)benzene skeleton." []
synonym: "benzylic chlorides" RELATED [ChEBI:]
synonym: "benzylic chloride" RELATED [ChEBI:]
is_a: CHEBI:59851

[Term]
id: CHEBI:615597
name: benzyl chloride
alt_id: CHEBI:51506
def: "Toluene substituted on the alpha-carbon with chlorine." []
synonym: "alpha-Chlorotoluene" RELATED [ChemIDplus:]
synonym: "alpha-Chlortoluol" RELATED [ChemIDplus:]
synonym: "alpha-Chlorotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "(chloromethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzylchlorid" RELATED [ChemIDplus:]
synonym: "Chlorure de benzyle" RELATED [ChemIDplus:]
synonym: "omega-Chlorotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "C7H7Cl" RELATED FORMULA [ChemIDplus:]
synonym: "ClCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59852

[Term]
id: CHEBI:36962
name: organochalcogen compound
def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." []
synonym: "organochalcogen compounds" RELATED [ChEBI:]
synonym: "organochalcogen compound" EXACT [ChEBI:]
is_a: CHEBI:33285
is_a: CHEBI:33304

[Term]
id: CHEBI:36961
name: chalcocarbonic acid
synonym: "chalcocarbonic acid" EXACT [ChEBI:]
synonym: "chalcocarbonic acids" RELATED [ChEBI:]
synonym: "chalcocarbonic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36962

[Term]
id: CHEBI:36964
name: carbonodithioic acid
synonym: "carbonodithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2COS2" RELATED [IUPAC:]
synonym: "dithiocarbonic acid" RELATED [IUPAC:]
synonym: "CH2OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36961

[Term]
id: CHEBI:36965
name: carbonodithioic O,S-acid
def: "A carbonodithioic acid that has formula CH2OS2." []
synonym: "carbonodithioic O,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidosulfanidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO-CS-SH" RELATED [IUPAC:]
synonym: "[C(OH)S(SH)]" RELATED [ChEBI:]
synonym: "CH2OS2" RELATED FORMULA [ChEBI:]
synonym: "OC(S)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKOLWUPSYHWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36964

[Term]
id: CHEBI:36966
name: carbonodithioic S,S-acid
def: "A carbonodithioic acid that has formula CH2OS2." []
synonym: "[CO(SH)2]" RELATED [ChEBI:]
synonym: "oxidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-CO-SH" RELATED [IUPAC:]
synonym: "CH2OS2" RELATED FORMULA [ChEBI:]
synonym: "SC(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKOLWUPSYHWYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36964

[Term]
id: CHEBI:36968
name: carbonotriselenoic acid
def: "A chalcocarbonic acid that has formula CH2Se3." []
synonym: "carbonotriselenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenidodiselanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2CSe3" RELATED [IUPAC:]
synonym: "[CSe(SeH)2]" RELATED [ChEBI:]
synonym: "triselenocarbonic acid" RELATED [IUPAC:]
synonym: "HSe-CSe-SeH" RELATED [IUPAC:]
synonym: "CH2Se3" RELATED FORMULA [ChEBI:]
synonym: "[SeH]C([SeH])=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH2Se3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWGQLJWVMZCYNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36961

[Term]
id: CHEBI:33261
name: organosulfur compound
alt_id: CHEBI:25714
alt_id: CHEBI:23010
def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." []
synonym: "organosulfur compound" EXACT [ChEBI:]
synonym: "organosulfur compounds" RELATED [ChEBI:]
is_a: CHEBI:36962
is_a: CHEBI:26835

[Term]
id: CHEBI:22326
name: alkyl sulfenate
is_a: CHEBI:33261

[Term]
id: CHEBI:25441
name: mycothiols
is_a: CHEBI:36233
is_a: CHEBI:33261

[Term]
id: CHEBI:59638
name: mycothiol sulfinamide
def: "The sulfinamide of mycothiol." []
synonym: "1-O-(2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C17H31N3O13S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS(N)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31N3O13S/c1-4(22)19-5(3-34(18)31)16(30)20-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3,18H2,1H3,(H,19,22)(H,20,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+,34?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNDWLXPDCHCOGG-RGRIVZOLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25441

[Term]
id: CHEBI:16385
name: organic sulfide
alt_id: CHEBI:9340
alt_id: CHEBI:13694
alt_id: CHEBI:26960
def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." []
synonym: "RSR" RELATED [IUPAC:]
synonym: "organic sulfides" RELATED [ChEBI:]
synonym: "sulfides" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioethers" RELATED [IUPAC:]
synonym: "Sulfide" RELATED [KEGG COMPOUND:]
synonym: "Thioether" RELATED [KEGG COMPOUND:]
synonym: "thioether" RELATED [UniProt:]
synonym: "SR2" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33261
is_a: CHEBI:26822

[Term]
id: CHEBI:35683
name: aryl sulfide
synonym: "aryl sulfide" EXACT [ChEBI:]
synonym: "aryl sulfides" RELATED [ChEBI:]
is_a: CHEBI:16385

[Term]
id: CHEBI:38959
name: diphenyl sulfide
def: "An aryl sulfide that has formula C12H10S." []
synonym: "1,1'-Thiobis(benzene)" RELATED [ChemIDplus:]
synonym: "Phenylthiobenzene" RELATED [ChemIDplus:]
synonym: "(Phenylsulfanyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "Diphenyl monosulfide" RELATED [ChemIDplus:]
synonym: "Diphenyl sulphide" RELATED [ChemIDplus:]
synonym: "Diphenyl thioether" RELATED [ChemIDplus:]
synonym: "Diphenylmercaptan" RELATED [ChemIDplus:]
synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl sulfide" RELATED [ChemIDplus:]
synonym: "Diphenylthiamethane" RELATED [ChemIDplus:]
synonym: "C12H10S" RELATED FORMULA [ChemIDplus:]
synonym: "S(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTYMSROWYAPPGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35683

[Term]
id: CHEBI:22327
name: alkyl sulfide
is_a: CHEBI:16385

[Term]
id: CHEBI:23996
name: ethyl sulfide
is_a: CHEBI:22327

[Term]
id: CHEBI:27710
name: diethyl sulfide
alt_id: CHEBI:23710
alt_id: CHEBI:4526
def: "An ethyl sulfide compound having two ethyl groups attached to a sulfur atom." []
synonym: "1,1'-Thiobisethane" RELATED [ChemIDplus:]
synonym: "Diethylthioether" RELATED [ChemIDplus:]
synonym: "3-Thiapentane" RELATED [ChemIDplus:]
synonym: "Ethylthioethane" RELATED [ChemIDplus:]
synonym: "Thioethyl ether" RELATED [ChemIDplus:]
synonym: "Ethyl monosulfide" RELATED [ChemIDplus:]
synonym: "1-(Ethylsulfanyl)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-sulfanediyldiethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl sulphide" RELATED [ChemIDplus:]
synonym: "(C2H5)2S" RELATED [NIST Chemistry WebBook:]
synonym: "Diethyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Ethyl sulfide" RELATED [KEGG COMPOUND:]
synonym: "Ethyl thioether" RELATED [KEGG COMPOUND:]
synonym: "Diethyl thioether" RELATED [KEGG COMPOUND:]
synonym: "C4H10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCSCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23996

[Term]
id: CHEBI:25260
name: methyl sulfide
is_a: CHEBI:22327

[Term]
id: CHEBI:17437
name: dimethyl sulfide
alt_id: CHEBI:14168
alt_id: CHEBI:14175
alt_id: CHEBI:4611
alt_id: CHEBI:44169
alt_id: CHEBI:23800
def: "A methyl sulfide that has formula C2H6S." []
synonym: "dimethyl sulphide" RELATED [NIST Chemistry WebBook:]
synonym: "2-thiapropane" RELATED [ChemIDplus:]
synonym: "(methylsulfanyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SMe2]" RELATED [MolBase:]
synonym: "Methyl sulfide" RELATED [KEGG COMPOUND:]
synonym: "Dimethyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Methyl thioether" RELATED [KEGG COMPOUND:]
synonym: "(METHYLSULFANYL)METHANE" RELATED [PDBeChem:]
synonym: "C2H6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6S/c1-3-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25260

[Term]
id: CHEBI:46972
name: sulfanediylbis(methylene) group
synonym: "-CH2-S-CH2-" RELATED [IUPAC:]
synonym: "sulfanediyldimethylene" RELATED [IUPAC:]
synonym: "sulfanediylbis(methylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:60330
name: 2-methyl-2-(methylsulfanyl)propanaldoxime
def: "The oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb." []
synonym: "aldicarb oxime" RELATED [ChemIDplus:]
synonym: "2-methyl-2-(methylthio)propanal oxime" RELATED [ChemIDplus:]
synonym: "Temik oxime" RELATED [ChemIDplus:]
synonym: "N-hydroxy-2-methyl-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-2-(methylthio)propionaldehyde oxime" RELATED [ChemIDplus:]
synonym: "ADO" RELATED [ChEBI:]
synonym: "2-(methylthio)isobutyraldehyde oxime" RELATED [ChemIDplus:]
synonym: "2-(methylthio)-2-methylpropionaldehyde oxime" RELATED [ChemIDplus:]
synonym: "2-methyl-2-(methylthio)propionaldoxime" RELATED [ChemIDplus:]
synonym: "C5H11NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=NO)C(C)(C)SC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFGMCJAXIZTVJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307
is_a: CHEBI:16385

[Term]
id: CHEBI:35275
name: S-glycosyl compound
alt_id: CHEBI:33577
alt_id: CHEBI:22048
def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and a S atom bound to a carbon atom, thus creating a C-S bond." []
synonym: "S-glycosides" RELATED [ChEBI:]
synonym: "S-glycoside" RELATED [ChEBI:]
synonym: "S-glycosyl compound" EXACT [ChEBI:]
synonym: "S-glycosyl compounds" RELATED [ChEBI:]
synonym: "thioglycosides" RELATED [JCBN:]
synonym: "thioglycoside" RELATED [JCBN:]
is_a: CHEBI:63161
is_a: CHEBI:33261

[Term]
id: CHEBI:2922
name: auranofin
def: "An S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold." []
synonym: "(2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS(1))(triethylphosphoranylidene)gold" EXACT IUPAC_NAME [IUPAC:]
synonym: "auranofinum" RELATED INN [ChemIDplus:]
synonym: "2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold" RELATED [ChemIDplus:]
synonym: "Triethylphosphine gold" RELATED [ChemIDplus:]
synonym: "(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate" RELATED [ChemIDplus:]
synonym: "auranofina" RELATED INN [ChemIDplus:]
synonym: "auranofine" RELATED INN [ChemIDplus:]
synonym: "auranofin" RELATED INN [KEGG DRUG:]
synonym: "C20H34AuO9PS" RELATED FORMULA [KEGG DRUG:]
synonym: "CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:35275

[Term]
id: CHEBI:61448
name: isopropyl beta-D-thiogalactopyranoside
def: "An S-glycosyl compound consisting of beta-D-1-thiogalactose having an isopropyl group attached to the anomeric sulfur." []
synonym: "IPTG" RELATED [SUBMITTER:]
synonym: "isopropyl beta-D-thiogalactoside" RELATED [ChemIDplus:]
synonym: "isopropyl-beta-D-thiogalactopyranoside" RELATED [ChemIDplus:]
synonym: "isopropyl-beta-D-thiogalactoside" RELATED [ChemIDplus:]
synonym: "isopropyl thiogalactoside" RELATED [ChemIDplus:]
synonym: "isopropyl beta-D-1-thiogalactopyranoside" RELATED [ChEBI:]
synonym: "C9H18O5S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPHPUYQFMNQIOC-NXRLNHOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35275

[Term]
id: CHEBI:62360
name: propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside
def: "A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranose." []
synonym: "propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "propyl beta-D-mannopyranosyl-(1->2)-1-thio-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside" RELATED [ChEBI:]
synonym: "propyl (beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside" RELATED [ChEBI:]
synonym: "C21H38O15S" RELATED FORMULA [ChEBI:]
synonym: "CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38O15S/c1-2-3-32-20-18(15(30)12(27)8(5-23)34-20)37-21-17(14(29)11(26)9(6-24)35-21)36-19-16(31)13(28)10(25)7(4-22)33-19/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZELQEUPLYMBMBB-CRBPVCTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35275
is_a: CHEBI:24400

[Term]
id: CHEBI:62363
name: propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside
def: "A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose." []
synonym: "propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "propyl (1-thio-beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside" RELATED [ChEBI:]
synonym: "propyl (beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside" RELATED [ChEBI:]
synonym: "C21H38O15S" RELATED FORMULA [ChEBI:]
synonym: "CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38O15S/c1-2-3-32-19-17(14(29)11(26)7(4-22)33-19)36-20-18(15(30)12(27)8(5-23)34-20)37-21-16(31)13(28)10(25)9(6-24)35-21/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QTMQVNFNZKBWCG-YBWDPCNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35275
is_a: CHEBI:24400

[Term]
id: CHEBI:63022
name: beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-p-NH2
def: "An S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond." []
synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-4-NH2" RELATED [ChEBI:]
synonym: "4-aminophenyl beta-D-galactosyl-(1->4)-1-thio-beta-D-glucoside" RELATED [ChEBI:]
synonym: "4-aminophenyl beta-D-galactopyranosyl-(1->4)-1-thio-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4NH2" RELATED [ChEBI:]
synonym: "Galbeta1-4Glcbeta-SC6H4-p-NH2" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-p-NH2" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4NH2" RELATED [ChEBI:]
synonym: "4-aminophenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-4-NH2" RELATED [ChEBI:]
synonym: "C18H27NO10S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RIQWCPMDWZXHSW-XZILNXCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35275

[Term]
id: CHEBI:35813
name: sulfoxide
def: "Compounds having the structure R2S=O (R =/= H)." []
synonym: "sulfoxides" RELATED [ChEBI:]
synonym: "sulfoxide" EXACT [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:38736
name: 2-(ethanesulfinyl)ethanol
def: "A sulfoxide that has formula C4H10O2S." []
synonym: "ethyl 2-hydroxyethyl sulfoxide" RELATED [ChEBI:]
synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(ethylsulfinyl)ethanol" RELATED [ChEBI:]
synonym: "C4H10O2S" RELATED FORMULA [ChEBI:]
synonym: "CCS(=O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKPCDGKOQNYNOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:28411
name: allicin
alt_id: CHEBI:22356
alt_id: CHEBI:2595
def: "A sulfoxide that has formula C6H10OS2." []
synonym: "thio-2-propene-1-sulfinic acid S-allyl ester" RELATED [ChEBI:]
synonym: "S-allyl prop-2-ene-1-sulfinothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Allicin" EXACT [KEGG COMPOUND:]
synonym: "2-Propene-1-sulfinothioic acid S-2-propenyl ester" RELATED [KEGG COMPOUND:]
synonym: "C6H10OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CCSS(=O)CC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDLKFOPOAOFWQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:47807
name: sulforaphane
def: "A sulfoxide that has formula C6H11NOS2." []
synonym: "Sulforaphane" EXACT [ChemIDplus:]
synonym: "4-isothiocyanatobutyl methyl sulfoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulforafan" RELATED [ChemIDplus:]
synonym: "1-isothiocyanato-4-(methylsulfinyl)butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:47808
name: (R)-sulforaphane
def: "Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes." []
synonym: "4-Methylsulfinylbutyl isothiocyanate" RELATED [ChemIDplus:]
synonym: "L-Sulforaphane" RELATED [ChemIDplus:]
synonym: "4-isothiocyanatobutyl methyl (R)-sulfoxide" RELATED [IUPAC:]
synonym: "(R)-1-isothiocyanato-4-(methylsulfinyl)butane" RELATED [ChemIDplus:]
synonym: "1-isothiocyanato-4-[(R)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "C[S@@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47807

[Term]
id: CHEBI:47809
name: (S)-sulforaphane
def: "A sulforaphane that has formula C6H11NOS2." []
synonym: "4-isothiocyanatobutyl methyl (S)-sulfoxide" RELATED [IUPAC:]
synonym: "1-isothiocyanato-4-[(S)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "C[S@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47807

[Term]
id: CHEBI:28262
name: dimethyl sulfoxide
alt_id: CHEBI:4612
alt_id: CHEBI:23801
alt_id: CHEBI:42138
def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." []
synonym: "dmso" RELATED [IUPAC:]
synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl sulphoxide" RELATED [ChemIDplus:]
synonym: "S(O)Me2" RELATED [ChEBI:]
synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus:]
synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus:]
synonym: "(CH3)2SO" RELATED [NIST Chemistry WebBook:]
synonym: "Dimethylsulfoxid" RELATED [ChEBI:]
synonym: "dimethyl sulfur oxide" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus:]
synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus:]
synonym: "methylsulfinylmethane" RELATED [ChemIDplus:]
synonym: "sulfinylbis(methane)" RELATED [ChemIDplus:]
synonym: "DMSO" RELATED [KEGG COMPOUND:]
synonym: "Dimethyl sulfoxide" EXACT [KEGG COMPOUND:]
synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem:]
synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35813

[Term]
id: CHEBI:35850
name: sulfone
def: "Compounds having the structure RS(=O)2R (R =/= H)." []
synonym: "sulfones" RELATED [ChEBI:]
synonym: "sulfone" EXACT [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:9349
name: sulfonyldimethane
def: "A sulfone that has formula C2H6O2S." []
synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylsulfonylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyl sulfone" RELATED [UniProt:]
synonym: "dimethyl sulfone" RELATED [IUPAC:]
synonym: "sulphonylbismethane" RELATED [NIST Chemistry WebBook:]
synonym: "Sulfonylbismethane" RELATED [KEGG COMPOUND:]
synonym: "dimethyl sulphone" RELATED [ChemIDplus:]
synonym: "Dimethyl sulfone" RELATED [KEGG COMPOUND:]
synonym: "C2H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850

[Term]
id: CHEBI:53729
name: divinyl sulfone
alt_id: CHEBI:373213
def: "A sulfone compound having two S-vinyl substituents." []
synonym: "1,1'-sulfonyldiethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl sulphone" RELATED [ChEBI:]
synonym: "Vinyl sulfone" RELATED [ChemIDplus:]
synonym: "Bis(ethenyl)sulfone" RELATED [ChemIDplus:]
synonym: "Divinyl sulphone" RELATED [ChemIDplus:]
synonym: "1,1'-Sulphonylbisethene" RELATED [NIST Chemistry WebBook:]
synonym: "(CH2=CH)2SO2" RELATED [NIST Chemistry WebBook:]
synonym: "1-(Vinylsulfonyl)ethylene" RELATED [NIST Chemistry WebBook:]
synonym: "Ethenesulfonyl-ethene" RELATED [ChEMBL:]
synonym: "C4H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C=CS(=O)(=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFOSIXZFDONLBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850

[Term]
id: CHEBI:4325
name: dapsone
alt_id: CHEBI:226356
def: "Diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide  range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy." []
synonym: "p-aminophenyl sulfone" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-sulfonylbisaniline" RELATED [ChemIDplus:]
synonym: "dapsone" RELATED INN [ChEBI:]
synonym: "dapsona" RELATED INN [ChemIDplus:]
synonym: "p,p'-diaminodiphenyl sulfone" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-Sulfonylbisbenzenamine" RELATED [KEGG COMPOUND:]
synonym: "Dapsone" EXACT [KEGG COMPOUND:]
synonym: "p,p-sulphonylbisbenzenamine" RELATED [NIST Chemistry WebBook:]
synonym: "DADPS" RELATED [ChEBI:]
synonym: "4,4'-sulfonyldianiline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(p-aminophenyl) sulfone" RELATED [ChemIDplus:]
synonym: "4,4'-diaminodiphenyl sulfone" RELATED [ChemIDplus:]
synonym: "dapsonum" RELATED INN [ChemIDplus:]
synonym: "1,1'-sulfonylbis(4-aminobenzene)" RELATED [ChemIDplus:]
synonym: "DDS" RELATED [ChEBI:]
synonym: "4-aminophenyl sulfone" RELATED [ChemIDplus:]
synonym: "p,p-sulphonylbisbenzamine" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-dapsone" RELATED [ChemIDplus:]
synonym: "Diaphenylsulfone" RELATED [KEGG COMPOUND:]
synonym: "4-(4-aminophenylsulfonyl)benzenamine" RELATED [ChEMBL:]
synonym: "4-(4-amino-benzenesulfonyl)-phenylamine" RELATED [ChEMBL:]
synonym: "bis(4-aminophenyl)sulfone" RELATED [ChEMBL:]
synonym: "4-(4-aminophenylsulfonyl)aniline" RELATED [ChEMBL:]
synonym: "DIAPHENYLSULFONE" RELATED [ChEMBL:]
synonym: "DAPSONE" EXACT [ChEMBL:]
synonym: "C12H12N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35850

[Term]
id: CHEBI:38084
name: sulfoximide
def: "Compounds having the structure RS(=O)=NR." []
synonym: "sulfoximides" RELATED [ChEBI:]
synonym: "sulfoximines" RELATED [ChEBI:]
synonym: "sulfoximides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33261

[Term]
id: CHEBI:47831
name: S,S-dimethyl-N-phenylsulfoximide
def: "A sulfoximide that has formula C8H11NOS." []
synonym: "(CH3)2S(=O)=N-C6H5" RELATED [IUPAC:]
synonym: "S,S-dimethyl-N-phenylsulfoximide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl(phenylimino)-lambda(6)-sulfanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11NOS" RELATED FORMULA [ChEBI:]
synonym: "CS(C)(=O)=Nc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXXZSRYALZVKCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38084

[Term]
id: CHEBI:39189
name: organosulfur pesticide
is_a: CHEBI:33261

[Term]
id: CHEBI:39190
name: organosulfur insecticide
is_a: CHEBI:39189

[Term]
id: CHEBI:39191
name: nereistoxin analogue insecticide
is_a: CHEBI:39190

[Term]
id: CHEBI:39188
name: bensultap
def: "A nereistoxin analogue insecticide that has formula C17H21NO4S4." []
synonym: "thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester" RELATED [ChemIDplus:]
synonym: "S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)" RELATED [ChemIDplus:]
synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate" RELATED [ChemIDplus:]
synonym: "nereistoxin dibenzenesulfonate" RELATED [ChemIDplus:]
synonym: "Bensultap" EXACT [ChemIDplus:]
synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)" RELATED [ChemIDplus:]
synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)" RELATED [ChemIDplus:]
synonym: "C17H21NO4S4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFXPPSKYMBTNAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39191

[Term]
id: CHEBI:3436
name: cartap
def: "A nereistoxin analogue insecticide that has formula C7H15N3O2S2." []
synonym: "Cartap" EXACT [KEGG COMPOUND:]
synonym: "carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" RELATED [ChemIDplus:]
synonym: "1,3-di(carbamoylthio)-2-dimethylaminopropane" RELATED [ChemIDplus:]
synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)" RELATED [ChemIDplus:]
synonym: "1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane" RELATED [ChemIDplus:]
synonym: "2-dimethylamino-1,3-bis(carbamoylthio)propane" RELATED [ChemIDplus:]
synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate" RELATED [ChemIDplus:]
synonym: "C7H15N3O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(CSC(N)=O)CSC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRUJZVNXZWPBMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39191

[Term]
id: CHEBI:39199
name: thiosultap
synonym: "CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYNKFIVDSJSNGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39191

[Term]
id: CHEBI:39298
name: organosulfur acaricide
is_a: CHEBI:39189

[Term]
id: CHEBI:35489
name: organic disulfide
def: "Compounds of structure RSSR in which R and R' are organic groups." []
synonym: "organic disulfides" RELATED [ChEBI:]
synonym: "disulfides" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]SS[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33261
is_a: CHEBI:48343

[Term]
id: CHEBI:4488
name: diallyl disulfide
def: "An organic disulfide that has formula C6H10S2." []
synonym: "2-propenyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "3-(allyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:]
synonym: "Diallyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "4,5-dithia-1,7-octadiene" RELATED [NIST Chemistry WebBook:]
synonym: "3,3'-disulfanediylbis(prop-1-ene)" RELATED [IUPAC:]
synonym: "diallyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "3-(prop-2-en-1-yldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-dithiobis(prop-1-ene)" RELATED [ChEBI:]
synonym: "allyl disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "C6H10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CCSSCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:4608
name: dimethyl disulfide
def: "An organic disulfide that has formula C2H6S2." []
synonym: "2,3-dithiabutane" RELATED [ChemIDplus:]
synonym: "Methyl disulfide" RELATED [KEGG COMPOUND:]
synonym: "dimethyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyldisulfide" RELATED [ChemIDplus:]
synonym: "Dimethyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "(methyldisulfanyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:45758
name: dipropyl disulfide
alt_id: CHEBI:4651
alt_id: CHEBI:45756
def: "An organic disulfide that has formula C6H14S2." []
synonym: "1,1'-dithiodipropane" RELATED [ChEBI:]
synonym: "dipropyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "propyl disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "4,5-dithiaoctane" RELATED [NIST Chemistry WebBook:]
synonym: "Dipropyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "n-Propyl disulfide" RELATED [KEGG COMPOUND:]
synonym: "1-(propyldisulfanyl)propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-n-propyl disulfide" RELATED [ChemIDplus:]
synonym: "C6H14S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCSSCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:43136
name: 2,2'-dithiodiethanol
alt_id: CHEBI:43132
alt_id: CHEBI:32887
def: "An organic disulfide that has formula C4H10O2S2." []
synonym: "2-HYDROXYETHYL DISULFIDE" RELATED [PDBeChem:]
synonym: "2,2'-disulfanediyldiethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-dithiobisethanol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dithiodiethanol" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-dithia-1,6-hexanediol" RELATED [NIST Chemistry WebBook:]
synonym: "beta-hydroxyethyl disulfide" RELATED [ChemIDplus:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "OCCSSCCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYNFOMQIXZUKRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:4659
name: disulfiram
def: "An organic disulfide that has formula C10H20N2S4." []
synonym: "Antabuse (TN)" RELATED [KEGG DRUG:]
synonym: "tetraethylthiuram disulfide" RELATED [ChemIDplus:]
synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" RELATED [ChemIDplus:]
synonym: "tetraethylthiuram disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "tetraethylthioperoxydicarbonic diamide" RELATED [ChemIDplus:]
synonym: "bis(diethylthiocarbamoyl) disulfide" RELATED [ChemIDplus:]
synonym: "Disulfiram" EXACT [KEGG COMPOUND:]
synonym: "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N',N'-tetraethylthiuram disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "C10H20N2S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)C(=S)SSC(=S)N(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:6854
name: allyl methyl disulfide
def: "An organic disulfide that has formula C4H8S2." []
synonym: "Allyl methyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "methyl 2-propenyl disulfide" RELATED [ChemIDplus:]
synonym: "3-(methyldithio)prop-1-ene" RELATED [ChEBI:]
synonym: "3-(methyldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dithia-1-hexene" RELATED [NIST Chemistry WebBook:]
synonym: "methylallyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "3-(methyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl allyl disulfide" RELATED [KEGG COMPOUND:]
synonym: "allyl methyl disulphide" RELATED [NIST Chemistry WebBook:]
synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSSCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:30063
name: thiocyanogen
def: "A pseudohalogen that has formula C2N2S2." []
synonym: "NCSSCN" RELATED [IUPAC:]
synonym: "dicyano disulfide" RELATED [ChemIDplus:]
synonym: "(SCN)2" RELATED [ChEBI:]
synonym: "thiocyanogen" EXACT [NIST Chemistry WebBook:]
synonym: "Dirhodan" RELATED [ChEBI:]
synonym: "bis[(cyanido--C)sulfur](S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disulfanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2N2S2" RELATED FORMULA [ChEBI:]
synonym: "N#CSSC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2N2S2/c3-1-5-6-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTMHTVJOHYTUHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
is_a: CHEBI:36867

[Term]
id: CHEBI:35921
name: disulfanediol
def: "An organic disulfide that has formula H2O2S2." []
synonym: "disulfanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodisulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSSOH" RELATED [IUPAC:]
synonym: "H2O2S2" RELATED FORMULA [ChEBI:]
synonym: "OSSO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:35922

[Term]
id: CHEBI:59896
name: glutathione amide disulfide dizwitterion
def: "Dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3." []
synonym: "glutathione amide disulfide dizwitterion" EXACT [ChEBI:]
synonym: "glutathione amide disulfide" RELATED [UniProt:]
synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamidedisulfide" RELATED [ChEBI:]
synonym: "C20H34N8O10S2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GHAQVXIUYDMOEB-BJDJZHNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:35489

[Term]
id: CHEBI:61657
name: methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
def: "A beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position." []
synonym: "methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMeGal" RELATED [ChEBI:]
synonym: "C24H46O7S2" RELATED FORMULA [ChEBI:]
synonym: "CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H46O7S2/c1-3-32-33-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20(25)30-18-19-21(26)22(27)23(28)24(29-2)31-19/h19,21-24,26-28H,3-18H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVTTUWUOJUCVGJ-HYPCABPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:35489

[Term]
id: CHEBI:61658
name: phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside
def: "A beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position." []
synonym: "phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "APhGal" RELATED [ChEBI:]
synonym: "C29H48O7S2" RELATED FORMULA [ChEBI:]
synonym: "CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H48O7S2/c1-2-37-38-21-17-12-10-8-6-4-3-5-7-9-11-16-20-25(30)34-22-24-26(31)27(32)28(33)29(36-24)35-23-18-14-13-15-19-23/h13-15,18-19,24,26-29,31-33H,2-12,16-17,20-22H2,1H3/t24-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUOHQYNLQBQKMQ-IJEKCQKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:35489

[Term]
id: CHEBI:9495
name: thiram
def: "An organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid." []
synonym: "N,N-tetramethylthiuram disulfide" RELATED [ChemIDplus:]
synonym: "thirame" RELATED INN [ChemIDplus:]
synonym: "tetramethylthiurane disulfide" RELATED [ChemIDplus:]
synonym: "alpha,alpha'-dithiobis(dimethylthio)formamide" RELATED [ChemIDplus:]
synonym: "tetrathiuram disulfide" RELATED [ChemIDplus:]
synonym: "TMTD" RELATED [NIST Chemistry WebBook:]
synonym: "[Me2NC(S)S]2" RELATED [ChEBI:]
synonym: "Thiram" EXACT [KEGG COMPOUND:]
synonym: "tetramethylenethiuram disulfide" RELATED [ChemIDplus:]
synonym: "Nomersan" RELATED BRAND_NAME [ChEBI:]
synonym: "tetramethylthiuram disulfide" RELATED [ChemIDplus:]
synonym: "disulfure de tetramethylthiourame" RELATED [ChemIDplus:]
synonym: "Bis(dimethyl-thiocarbamoyl)-disulfid" RELATED [ChemIDplus:]
synonym: "Tetramethyl-thiram disulfid" RELATED [ChemIDplus:]
synonym: "[disulfanediylbis(carbonothioylnitrilo)]tetramethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiram" RELATED INN [ChemIDplus:]
synonym: "Pomarsol" RELATED BRAND_NAME [ChEBI:]
synonym: "Tetramethylthioperoxydicarbonic diamide" RELATED [KEGG COMPOUND:]
synonym: "thiramum" RELATED INN [ChemIDplus:]
synonym: "bis(dimethylthiocarbamoyl) disulfide" RELATED [NIST Chemistry WebBook:]
synonym: "N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)" RELATED [NIST Chemistry WebBook:]
synonym: "thiuram" RELATED [ChEBI:]
synonym: "bis(dimethyl thiocarbamoyl)disulfide" RELATED [ChemIDplus:]
synonym: "bis((dimethylamino)carbonothioyl) disulfide" RELATED [ChemIDplus:]
synonym: "Arasan" RELATED BRAND_NAME [ChEBI:]
synonym: "Rezifilm" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "C6H12N2S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=S)SSC(=S)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KUAZQDVKQLNFPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35489

[Term]
id: CHEBI:48899
name: organosulfonic anhydride
is_a: CHEBI:33261

[Term]
id: CHEBI:30253
name: carbon monosulfide
def: "An organosulfur compound that has formula CS." []
synonym: "carbon monosulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbon sulfide" RELATED [ChemIDplus:]
synonym: "Carbon monosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[S+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CS/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXHPZXWIPWDXHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:52470
name: organothiolate
def: "A compound of the general formula M-SR where R is an organyl group." []
synonym: "organothiolates" RELATED [ChEBI:]
synonym: "organo-thiolates" RELATED [ChEBI:]
synonym: "thiolates" RELATED [ChEBI:]
is_a: CHEBI:33261
is_a: CHEBI:52465

[Term]
id: CHEBI:53191
name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SPh)
def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylthio group." []
synonym: "(benzenethiolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H52NSU" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N.2C10H15.C6H6S.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEOYTEXAPNFGHU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37587
is_a: CHEBI:52470

[Term]
id: CHEBI:59792
name: thioacetal
def: "The sulfur analogue of 'acetal'.  The term includes monothioacetals having the structure R2C(OR')(SR') (subclass monothioketals, R =/= H); and dithioacetals having the structure R2C(SR')2 (subclass dithioketals, R =/= H, R' =/= H)." []
synonym: "thioacetals" RELATED [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:59793
name: monothioacetal
def: "A thioacetal having the structure R2C(OR')(SR'). The term includes monothioketals, R =/= H, as a subclass." []
synonym: "monothioacetals" RELATED [ChEBI:]
synonym: "thioacetal" RELATED [ChEBI:]
synonym: "[*]OC([*])([*])S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:59792

[Term]
id: CHEBI:59799
name: monothioketal
def: "A monothioacetal of formula R2C(OR')(SR'), R =/= H." []
synonym: "monothioketals" RELATED [ChEBI:]
is_a: CHEBI:59793

[Term]
id: CHEBI:100461
name: 5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one
def: "A monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties." []
synonym: "5-chlorospiro[2,3-dihydro-1H-indole-3,2'-(dihydro[1,3]oxathiolane)]-2-one" RELATED [ChEMBL:]
synonym: "5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc2NC(=O)C3(OCCS3)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLGQOYSRXRIQBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59799

[Term]
id: CHEBI:59794
name: dithioacetal
def: "A thioacetal having the structure R2C(SR')2. The term includes dithioketals (R =/= H, R' =/= H) as a subclass." []
synonym: "dithioacetals" RELATED [ChEBI:]
synonym: "[*]SC([*])([*])S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:59792

[Term]
id: CHEBI:59800
name: dithioketal
def: "A dithioacetal of formula R2C(SR')2, R =/= H, R' =/= H." []
synonym: "dithioketals" RELATED [ChEBI:]
is_a: CHEBI:59794

[Term]
id: CHEBI:59795
name: thiohemiacetal
def: "The sulfur analogue of 'hemiacetal'. The class includes compounds of structure R2C(SR')OH or R2C(OR')SH (monothiohemiacetals), or R2C(SR')SH (dithiohemiacetals), R' =/= H ." []
synonym: "thiohemiacetals" RELATED [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:59797
name: monothiohemiacetal
def: "A thiohemiacetal of structure R2C(SR')OH or R2C(OR')SH." []
synonym: "monothiohemiacetals" RELATED [ChEBI:]
is_a: CHEBI:59795

[Term]
id: CHEBI:59801
name: monothiohemiketal
def: "A monothiohemiacetal of formula R2C(SR')OH or R2C(OR')SH, R =/= H." []
synonym: "monothiohemiketals" RELATED [ChEBI:]
is_a: CHEBI:59797

[Term]
id: CHEBI:59798
name: dithiohemiacetal
def: "A thiohemiacetal of structure R2C(SR')SH , R' =/= H ." []
synonym: "dithiohemiacetals" RELATED [ChEBI:]
is_a: CHEBI:59795

[Term]
id: CHEBI:59802
name: dithiohemiketal
def: "A dithiohemiacetal of structure R2C(SR')SH , R =/= H, R' =/= H." []
synonym: "dithiohemiketals" RELATED [ChEBI:]
is_a: CHEBI:59798

[Term]
id: CHEBI:23012
name: carbon disulfide
def: "An organosulfur compound that has formula CS2." []
synonym: "Carbon disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "carbon disulphide" RELATED [ChEBI:]
synonym: "carbon disulfide" EXACT [ChEBI:]
synonym: "CS2" RELATED [IUPAC:]
synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "CS2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "S=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CS2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGJOPFRUJISHPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:16573
name: carbonyl sulfide
alt_id: CHEBI:23021
alt_id: CHEBI:3402
alt_id: CHEBI:13943
def: "An organosulfur compound that has formula COS." []
synonym: "oxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonyl sulphide" RELATED [ChEBI:]
synonym: "C(O)S" RELATED [IUPAC:]
synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=C=S" RELATED [ChEBI:]
synonym: "Carbonyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "COS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/COS/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJWKPURADFRFRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:25712
name: organoselenium compound
def: "An organoselenium compound is a compound containing at least one carbon-selenium bond." []
synonym: "organoselenium compound" EXACT [ChEBI:]
synonym: "organoselenium compounds" RELATED [ChEBI:]
is_a: CHEBI:26628
is_a: CHEBI:36962

[Term]
id: CHEBI:52466
name: organoselenate
def: "A compound of the general formula M-SeR where R is an organyl group." []
synonym: "selenates" RELATED [ChEBI:]
synonym: "organo-selenates" RELATED [ChEBI:]
synonym: "organoselenates" RELATED [ChEBI:]
is_a: CHEBI:52465
is_a: CHEBI:25712

[Term]
id: CHEBI:53187
name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SePh)
def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylselenyl group." []
synonym: "(benzeneselenolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H52NSeU" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N.2C10H15.C6H6Se.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGQZZLHXZFBICP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52466
is_a: CHEBI:37587

[Term]
id: CHEBI:36963
name: organooxygen compound
def: "An organochalcogen compound containing at least one carbon-oxygen bond." []
synonym: "organooxygen compound" EXACT [ChEBI:]
synonym: "organooxygen compounds" RELATED [ChEBI:]
is_a: CHEBI:36962
is_a: CHEBI:25806

[Term]
id: CHEBI:23014
name: carbon oxide
synonym: "oxides of carbon" RELATED [ChEBI:]
synonym: "carbon oxides" RELATED [ChEBI:]
is_a: CHEBI:25701
is_a: CHEBI:36963

[Term]
id: CHEBI:16526
name: carbon dioxide
alt_id: CHEBI:13285
alt_id: CHEBI:48829
alt_id: CHEBI:23011
alt_id: CHEBI:13284
alt_id: CHEBI:13282
alt_id: CHEBI:3283
alt_id: CHEBI:13283
def: "A carbon oxide that has formula CO2." []
synonym: "[CO2]" RELATED [MolBase:]
synonym: "CO(2)" RELATED [UniProt:]
synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic anhydride" RELATED [UM-BBD:]
synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBON DIOXIDE" EXACT [PDBeChem:]
synonym: "CO2" RELATED [KEGG COMPOUND:]
synonym: "Carbon dioxide" EXACT [KEGG COMPOUND:]
synonym: "CO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CO2/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CURLTUGMZLYLDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014

[Term]
id: CHEBI:17245
name: carbon monoxide
alt_id: CHEBI:13281
alt_id: CHEBI:3282
alt_id: CHEBI:41526
alt_id: CHEBI:23013
def: "A carbon oxide that has formula CO." []
synonym: "carbon(II) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon monooxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CO]" RELATED [MolBase:]
synonym: "C#O" RELATED [ChEBI:]
synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED [KEGG COMPOUND:]
synonym: "Carbon monoxide" EXACT [KEGG COMPOUND:]
synonym: "CARBON MONOXIDE" EXACT [PDBeChem:]
synonym: "CO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CO/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGFAIRIUMAVXCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58072
is_a: CHEBI:23014

[Term]
id: CHEBI:29334
name: oxidocarbon(2+)
def: "A carbon oxide that has formula CO." []
synonym: "CO(2+)" RELATED [IUPAC:]
synonym: "carbon monoxide, ion(2+)" RELATED [ChemIDplus:]
synonym: "[CO](2+)" RELATED [ChEBI:]
synonym: "oxidocarbon(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C+]#[O+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CO/c1-2/q+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIWKMQMGNDUSPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014

[Term]
id: CHEBI:30086
name: carbon suboxide
def: "A carbon oxide that has formula C3O2." []
synonym: "O=C=C=C=O" RELATED [IUPAC:]
synonym: "Carbon suboxide" EXACT [NIST Chemistry WebBook:]
synonym: "propa-1,2-diene-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbon suboxide" EXACT [ChemIDplus:]
synonym: "C3O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=C=C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3O2/c4-2-1-3-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014

[Term]
id: CHEBI:29326
name: hydroxidooxidocarbon(.)
def: "A carbon oxide that has formula CHO2." []
synonym: "hydroxycarbonyl" RELATED [ChEBI:]
synonym: "HOCO(.)" RELATED [IUPAC:]
synonym: "hydrocarboxyl radical" RELATED [NIST Chemistry WebBook:]
synonym: "hydroxidooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyoxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[C]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23014

[Term]
id: CHEBI:23008
name: carbohydrate
def: "The generic term 'carbohydrate' includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more terminal groups to carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom, an amino group, a thiol group or similar heteroatomic groups. It also includes derivatives of these compounds. The term 'sugar' is frequently applied to monosaccharides and lower oligosaccharides. Cyclitols are generally not regarded as carbohydrates." []
synonym: "carbohidratos" RELATED [IUPAC:]
synonym: "Kohlenhydrate" RELATED [ChEBI:]
synonym: "saccharide" RELATED [IUPAC:]
synonym: "glucide" RELATED [ChEBI:]
synonym: "hydrates de carbone" RELATED [ChEBI:]
synonym: "Kohlenhydrat" RELATED [ChEBI:]
synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "saccharides" RELATED [IUPAC:]
synonym: "saccharidum" RELATED [ChEBI:]
synonym: "glucides" RELATED [ChEBI:]
synonym: "glucidos" RELATED [ChEBI:]
synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbohidrato" RELATED [IUPAC:]
synonym: "glucido" RELATED [ChEBI:]
is_a: CHEBI:36963

[Term]
id: CHEBI:16646
name: sugar
alt_id: CHEBI:9318
alt_id: CHEBI:15131
def: "Any member of a class of edible, crystalline carbohydrates (mainly sucrose, lactose and fructose) characterised by a sweet flavour; a loose term applied to monosaccharides, disaccharides, trisaccharides and oligosaccharides, in contrast to complex carbohydrates such as polysaccharides." []
synonym: "sucres" RELATED [ChEBI:]
synonym: "saccharon" RELATED [ChEBI:]
synonym: "azucares" RELATED [ChEBI:]
synonym: "sugars" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zucker" RELATED [ChEBI:]
synonym: "azucar" RELATED [ChEBI:]
synonym: "sugars" RELATED [ChEBI:]
synonym: "sucre" RELATED [ChEBI:]
synonym: "Sugar" EXACT [KEGG COMPOUND:]
synonym: "sugar" EXACT [UniProt:]
is_a: CHEBI:23008

[Term]
id: CHEBI:35381
name: monosaccharide
alt_id: CHEBI:25407
alt_id: CHEBI:6984
def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars and amino sugars, and their derivatives, provided that the parent compound has a (potential) carbonyl group." []
synonym: "Monosacharid" RELATED [ChEBI:]
synonym: "monosacarido" RELATED [ChEBI:]
synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monosaccharid" RELATED [ChEBI:]
synonym: "monosacaridos" RELATED [IUPAC:]
synonym: "monosaccharide" EXACT [UniProt:]
synonym: "Monosaccharide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:16646

[Term]
id: CHEBI:49138
name: fluoro sugar
is_a: CHEBI:35381

[Term]
id: CHEBI:49139
name: 2-deoxy-2-fluorohexose
is_a: CHEBI:49138

[Term]
id: CHEBI:49140
name: 2-deoxy-2-fluorohexopyranose
synonym: "OCC1OC(O)C(F)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49139

[Term]
id: CHEBI:49141
name: 2-deoxy-2-fluoro-D-galactopyranose
def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49140

[Term]
id: CHEBI:49143
name: 2-deoxy-2-fluoro-alpha-D-galactose
alt_id: CHEBI:49142
alt_id: CHEBI:42769
def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49141

[Term]
id: CHEBI:49145
name: 2-deoxy-2-fluoro-beta-D-galactose
alt_id: CHEBI:39818
alt_id: CHEBI:49144
def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." []
synonym: "2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE" RELATED [PDBeChem:]
synonym: "2-deoxy-2-fluoro-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49141

[Term]
id: CHEBI:49153
name: 2-deoxy-2-((18)F)fluoro-D-galactopyranose
def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-MOOMFTQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49141

[Term]
id: CHEBI:49146
name: 2-deoxy-2-fluoro-D-mannopyranose
def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49140

[Term]
id: CHEBI:49148
name: 2-deoxy-2-fluoro-alpha-D-mannose
alt_id: CHEBI:43888
alt_id: CHEBI:49147
def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." []
synonym: "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE" EXACT [PDBeChem:]
synonym: "2-deoxy-2-fluoro-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49146

[Term]
id: CHEBI:49152
name: 2-deoxy-2-fluoro-beta-D-mannose
alt_id: CHEBI:49149
alt_id: CHEBI:43930
def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-fluoro-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-DEOXY-2-FLUORO-BETA-D-MANNOSE" EXACT [PDBeChem:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-AIECOIEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49146

[Term]
id: CHEBI:49151
name: 2-deoxy-2-((18)F)fluoro-D-mannopyranose
def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." []
synonym: "2-deoxy-2-((18)F)fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-PRCAYWMUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49146

[Term]
id: CHEBI:59362
name: 4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose
alt_id: CHEBI:41529
def: "A derivative of beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions." []
synonym: "GPL-8 terminal monosaccharide" RELATED [ChEBI:]
synonym: "4,6-O-[(1S)-1-carboxyethylidene]-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O8" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKOWTPQPVCUEFB-NJZVZMLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:59364
name: 2,4-di-O-methyl-alpha-L-fucopyranose
def: "The 2,4-di-O-methyl derivative of alpha-L-fucopyranose." []
synonym: "2,4-di-O-methyl-alpha-L-fucose" RELATED [ChEBI:]
synonym: "2,4-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GPL-26 terminal monosaccharide" RELATED [ChEBI:]
synonym: "6-deoxy-2,4-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O5/c1-4-6(11-2)5(9)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5+,6+,7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEZVZPAUENCSBH-FMGWEMOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:59368
name: 4-O-methyl-alpha-L-rhamnopyranose
def: "The 4-O-methyl derivative of alpha-L-rhamnopyranose." []
synonym: "6-deoxy-4-O-methyl-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GPL-4 terminal monosaccharide" RELATED [ChEBI:]
synonym: "4-O-methyl-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "4-O-methyl-alpha-L-Rha" RELATED [ChEBI:]
synonym: "4-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O5/c1-3-6(11-2)4(8)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMQXLHQOYBBLDL-NEVCITSRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:59372
name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose
def: "The 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose." []
synonym: "4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp" RELATED [ChEBI:]
synonym: "GPL-9I terminal monosaccharide" RELATED [ChEBI:]
synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc" RELATED [ChEBI:]
synonym: "4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18O6/c1-5-7(16-6(2)11)8(13-3)9(14-4)10(12)15-5/h5,7-10,12H,1-4H3/t5-,7+,8+,9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDQIKPACOGFNOV-VEFXURFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:59422
name: 2-O-acetyl alpha-L-rhamnose
def: "The 2-O-acetyl derivative of alpha-L-rhamnose." []
synonym: "2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-acetyl-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-acetyl alpha-L-Rhap" RELATED [ChEBI:]
synonym: "C8H14O6" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAMRSAWASNAFCK-IMSDGWMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381
is_a: CHEBI:52782

[Term]
id: CHEBI:59473
name: 3,6-di-O-methyl-beta-D-glucose
def: "beta-D-Glucose in which the hydroxy groups at C-3 and C-6 are methylated." []
synonym: "Mycobacterium leprae PGL-1 outer monosaccharide" RELATED [ChEBI:]
synonym: "3,6-di-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O6" RELATED FORMULA [ChEBI:]
synonym: "COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXTJYTSBXOATMS-UIAUGNHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:59475
name: 6-O-acyl-D-glucose
def: "A D-glucose derivative having an acyl group at the O-6 position." []
synonym: "6-O-acyl-D-glucoses" RELATED [ChEBI:]
is_a: CHEBI:35381
is_a: CHEBI:52782

[Term]
id: CHEBI:59474
name: glucose 6-monomycolate
def: "The 6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl] derivative of D-glucopyranose." []
synonym: "6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GMM" RELATED [ChEBI:]
synonym: "C86H166O10" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/b24-23+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LITMFGVPUPMOEV-SHMQUVLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59475

[Term]
id: CHEBI:17901
name: 6-O-acetyl-D-glucose
alt_id: CHEBI:20693
alt_id: CHEBI:2166
alt_id: CHEBI:12204
def: "A 6-O-acyl-D-glucose that has formula C8H14O7." []
synonym: "6-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-acetyl-D-glucose" RELATED [ChEBI:]
synonym: "6-Acetyl-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C8H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILLOJQCWUBEHBA-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59475

[Term]
id: CHEBI:62111
name: 6-O-acetyl-beta-D-glucose
def: "6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta." []
synonym: "6-O-acetyl beta-D-glucose" RELATED [ChEBI:]
synonym: "6-monoacetate-beta-D-glucose" RELATED [ChEBI:]
synonym: "O(6)-acetyl-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-glucose-6-monoacetate" RELATED [ChEBI:]
synonym: "beta-D-glucose 6-monoacetate" RELATED [ChEBI:]
synonym: "C8H14O7" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILLOJQCWUBEHBA-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17901

[Term]
id: CHEBI:60925
name: glucose 6-monomycolate (C46)
def: "A 6-O-acyl-D-glucose where the acyl group is 3-hydroxy-2-tetradecyldotriacontanoyl." []
synonym: "glucose 6-monomycolate" RELATED [ChEBI:]
synonym: "GMM (C46)" RELATED [ChEBI:]
synonym: "D-glucose 6-monomycolate" RELATED [ChEBI:]
synonym: "6-O-(3-hydroxy-2-tetradecyldotriacontanoyl)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H102O8" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H102O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46(53)45(42-40-38-36-34-32-16-14-12-10-8-6-4-2)51(57)59-44-47-48(54)49(55)50(56)52(58)60-47/h45-50,52-56,58H,3-44H2,1-2H3/t45?,46?,47-,48-,49+,50-,52?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZSVACHAYJGFOD-GKVQJMFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59475

[Term]
id: CHEBI:44042
name: 3-O-methyl-alpha-L-rhamnose
def: "The 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum." []
synonym: "3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C7H14O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEKPKBBXXDGXNB-PAMBMQIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:60398
name: 3,4-di-O-methyl-alpha-L-rhamnose
def: "The 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus." []
synonym: "3,4-di-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-3,4-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C8H16O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O5/c1-4-6(11-2)7(12-3)5(9)8(10)13-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTLHIWBHHPKNFQ-GWVFRZDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:15693
name: aldose
alt_id: CHEBI:13755
alt_id: CHEBI:2561
alt_id: CHEBI:22305
def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." []
synonym: "Aldose" EXACT [KEGG COMPOUND:]
synonym: "aldoses" RELATED [ChEBI:]
synonym: "C2H4O2(CH2O)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:16362
name: D-aldose
alt_id: CHEBI:4092
alt_id: CHEBI:12904
alt_id: CHEBI:20898
alt_id: CHEBI:12903
alt_id: CHEBI:12905
synonym: "D-aldoses" RELATED [ChEBI:]
synonym: "D-Aldose" EXACT [KEGG COMPOUND:]
is_a: CHEBI:15693

[Term]
id: CHEBI:33914
name: aldotriose
synonym: "aldotrioses" RELATED [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:27137

[Term]
id: CHEBI:5445
name: glyceraldehyde
alt_id: CHEBI:24343
alt_id: CHEBI:387614
def: "An aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It Plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing." []
synonym: "DL-glyceraldehyde" RELATED [ChemIDplus:]
synonym: "Glyceraldehyd" RELATED [ChEBI:]
synonym: "glyceric aldehyde" RELATED [ChemIDplus:]
synonym: "Glyzerinaldehyd" RELATED [ChEBI:]
synonym: "Glycerose" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:]
synonym: "Glycerinaldehyd" RELATED [ChEBI:]
synonym: "(+-)-glyceraldehyde" RELATED [ChemIDplus:]
synonym: "glycerinformal" RELATED [ChemIDplus:]
synonym: "gliceraldehido" RELATED [ChEBI:]
synonym: "Aldotriose" RELATED [KEGG COMPOUND:]
synonym: "2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerose" RELATED [ChEBI:]
synonym: "alpha,beta-dihydroxypropionaldehyde" RELATED [ChemIDplus:]
synonym: "glycerinaldehyde" RELATED [ChemIDplus:]
synonym: "glyceraldehyde" EXACT [ChEBI:]
synonym: "Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33914

[Term]
id: CHEBI:27975
name: L-glyceraldehyde
alt_id: CHEBI:6233
alt_id: CHEBI:21316
def: "A glyceraldehyde that has formula C3H6O3." []
synonym: "L-(-)-glyceraldehyde" RELATED [ChemIDplus:]
synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydroxypropanal" RELATED [NIST Chemistry WebBook:]
synonym: "L-2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:]
synonym: "L-Glycerose" RELATED [KEGG COMPOUND:]
synonym: "L-2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:]
synonym: "L-Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-Aldotriose" RELATED [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5445

[Term]
id: CHEBI:17378
name: D-glyceraldehyde
alt_id: CHEBI:4186
alt_id: CHEBI:21025
alt_id: CHEBI:39973
alt_id: CHEBI:12982
def: "A glyceraldehyde that has formula C3H6O3." []
synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-glyceraldehyde" RELATED [ChemIDplus:]
synonym: "D-Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "D-2,3-dihydroxypropionaldehyde" RELATED [ChEBI:]
synonym: "D-glycerose" RELATED [ChEBI:]
synonym: "D-aldotriose" RELATED [ChEBI:]
synonym: "D-2,3-dihydroxypropanal" RELATED [ChEBI:]
synonym: "GLYCERALDEHYDE" RELATED [PDBeChem:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:5445

[Term]
id: CHEBI:33915
name: aldotetrose
synonym: "aldotetrose" EXACT [ChEBI:]
synonym: "aldotetroses" RELATED [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:26938

[Term]
id: CHEBI:23957
name: erythroses
is_a: CHEBI:33915

[Term]
id: CHEBI:33946
name: erythrose
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23957

[Term]
id: CHEBI:27904
name: D-erythrose
alt_id: CHEBI:4113
alt_id: CHEBI:20926
def: "The D-enantiomer of erythrose." []
synonym: "D-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Erythrose" EXACT [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-IUYQGCFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33946

[Term]
id: CHEBI:21288
name: L-erythrose
def: "An erythrose that has formula C4H8O4." []
synonym: "L-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-Erythrose" RELATED [ChemIDplus:]
synonym: "L-erythrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33946

[Term]
id: CHEBI:26992
name: threoses
is_a: CHEBI:33915

[Term]
id: CHEBI:33947
name: threose
def: "A threose where the keto group is at the 2-position with the hydroxy groups at the 3- and 4-positions having threo-stereochemistry." []
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26992

[Term]
id: CHEBI:28587
name: D-threose
alt_id: CHEBI:4255
alt_id: CHEBI:21108
def: "The D-stereoisomer of threose." []
synonym: "D-threo-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-Threose" RELATED [ChemIDplus:]
synonym: "D-Threose" EXACT [KEGG COMPOUND:]
synonym: "D-threo-Tetrose" RELATED [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33947

[Term]
id: CHEBI:21405
name: L-threose
def: "The L-stereoisomer of threose; a major in vivo degradation product of ascorbate." []
synonym: "L-glycero-tetrulose" RELATED [ChEBI:]
synonym: "L-(+)-Threose" RELATED [ChemIDplus:]
synonym: "L-threose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threo-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Threose" EXACT [ChemIDplus:]
synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33947

[Term]
id: CHEBI:33916
name: aldopentose
def: "A pentose with a (potential) aldehyde group at one end." []
synonym: "aldopentose" EXACT [ChEBI:]
synonym: "aldopentoses" RELATED [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:25901

[Term]
id: CHEBI:25097
name: lyxose
alt_id: CHEBI:33945
synonym: "(+-)-Lyxose" RELATED [ChemIDplus:]
synonym: "lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lyx" RELATED [JCBN:]
synonym: "lyxo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-Lyxose" RELATED [ChemIDplus:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:62318
name: D-lyxose
def: "Any lyxose having D-configuration." []
synonym: "D-lyxoses" RELATED [ChEBI:]
is_a: CHEBI:25097

[Term]
id: CHEBI:16789
name: aldehydo-D-lyxose
alt_id: CHEBI:12995
alt_id: CHEBI:4204
alt_id: CHEBI:21047
alt_id: CHEBI:57898
def: "A D-lyxose in open-chain aldehyde form." []
synonym: "D-lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxose" RELATED [UniProt:]
synonym: "D-lyxo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Lyx" RELATED [JCBN:]
synonym: "D-Lyxose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-UOWFLXDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62318

[Term]
id: CHEBI:28543
name: alpha-D-lyxose
alt_id: CHEBI:22400
alt_id: CHEBI:10257
def: "An aldehydo-D-lyxose that has formula C5H10O5." []
synonym: "alpha-D-Lyx" RELATED [JCBN:]
synonym: "alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Lyxose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-STGXQOJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16789

[Term]
id: CHEBI:62320
name: L-lyxose
def: "Any lyxose having L-configuration." []
synonym: "L-lyxoses" RELATED [ChEBI:]
is_a: CHEBI:25097

[Term]
id: CHEBI:28480
name: aldehydo-L-lyxose
alt_id: CHEBI:6269
alt_id: CHEBI:21357
def: "An L-lyxose in open-chain aldehyde form." []
synonym: "L-lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lyx" RELATED [JCBN:]
synonym: "L-Lyxose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-YUPRTTJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62320

[Term]
id: CHEBI:32519
name: streptose
def: "A deoxypentose that has formula C6H10O5." []
synonym: "streptose" EXACT [JCBN:]
synonym: "5-deoxy-3-C-formyl-L-lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMHIUKCEPXGTRP-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23635

[Term]
id: CHEBI:31012
name: noviose
def: "A deoxyhexose that has formula C8H16O5." []
synonym: "6-deoxy-5-C-methyl-4-O-methyl-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal" RELATED [IUPAC:]
synonym: "C-5,C-5,O-4-trimethyl-L-lyxose" RELATED [ChEBI:]
synonym: "C8H16O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXFVJCLMUVIKKX-LYFYHCNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:62321
name: L-lyxopyranose
def: "An L-lyxose in cyclic pyranose form." []
synonym: "L-lyxopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lyxose" RELATED [ChEBI:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-AEQNFAKKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62320

[Term]
id: CHEBI:18222
name: xylose
alt_id: CHEBI:15332
alt_id: CHEBI:27348
alt_id: CHEBI:33944
alt_id: CHEBI:10085
alt_id: CHEBI:46500
def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." []
synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xyl" RELATED [JCBN:]
synonym: "xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "xylose" EXACT [UniProt:]
synonym: "Xylose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:53455
name: D-xylopyranose
def: "The pyranose form of D-xylose." []
synonym: "D-xylose" RELATED [UniProt:]
synonym: "D-xylose" RELATED [ChEBI:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18222

[Term]
id: CHEBI:28518
name: alpha-D-xylose
alt_id: CHEBI:46595
alt_id: CHEBI:22415
alt_id: CHEBI:10272
def: "A D-xylopyranose that has formula C5H10O5." []
synonym: "alpha-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Xylose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-LECHCGJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53455

[Term]
id: CHEBI:28161
name: beta-D-xylose
alt_id: CHEBI:46538
alt_id: CHEBI:10412
alt_id: CHEBI:22814
def: "A D-xylopyranose that has formula C5H10O5." []
synonym: "beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Xylose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-KKQCNMDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53455

[Term]
id: CHEBI:46432
name: beta-D-xylofuranose
is_a: CHEBI:28161

[Term]
id: CHEBI:59275
name: L-xylopyranose
def: "The pyranose form of L-xylose." []
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-CZBDKTQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18222

[Term]
id: CHEBI:59274
name: methyl L-xylopyranoside
def: "The methyl glycoside of L-xylopyranose." []
synonym: "methyl L-xylopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "COC1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBDGHWFPLXXWRD-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:15936
name: aldehydo-D-xylose
alt_id: CHEBI:4265
alt_id: CHEBI:57574
alt_id: CHEBI:21118
alt_id: CHEBI:13033
def: "A xylose that has formula C5H10O5." []
synonym: "D-xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xyl" RELATED [JCBN:]
synonym: "aldehydo-D-xylose" EXACT [UniProt:]
synonym: "(D)-Xylose" RELATED [ChemIDplus:]
synonym: "(+)-Xylose" RELATED [ChemIDplus:]
synonym: "D-xylo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wood sugar" RELATED [KEGG COMPOUND:]
synonym: "D-Xylose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18222

[Term]
id: CHEBI:17979
name: aldehydo-L-xylose
alt_id: CHEBI:13189
alt_id: CHEBI:6325
alt_id: CHEBI:21424
alt_id: CHEBI:58338
def: "A xylose of ring-opened form having L-configuration." []
synonym: "L-xylo-pentose" RELATED [IUPAC:]
synonym: "L-Xyl" RELATED [JCBN:]
synonym: "aldehydo-L-xylose" EXACT [UniProt:]
synonym: "L(+)-Xylose" RELATED [ChemIDplus:]
synonym: "L-xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xylose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-WISUUJSJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18222

[Term]
id: CHEBI:26976
name: thioribose
synonym: "thioriboses" RELATED [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:16895
name: S-methyl-5-thio-D-ribose
alt_id: CHEBI:57941
alt_id: CHEBI:12148
alt_id: CHEBI:22007
alt_id: CHEBI:2101
def: "A thioribose that has formula C6H12O4S." []
synonym: "5-Deoxy-5-(methylthio)ribose" RELATED [ChemIDplus:]
synonym: "5-S-methyl-5-thio-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-methyl-5-thio-D-ribose" EXACT [UniProt:]
synonym: "5-Methylthioribose" RELATED [ChemIDplus:]
synonym: "S(5)-methyl-5-thio-D-ribose" RELATED [ChEBI:]
synonym: "S-Methyl-5-thio-D-ribose" EXACT [KEGG COMPOUND:]
synonym: "5-Methylthio-D-ribose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O4S" RELATED FORMULA [ChEBI:]
synonym: "C6H12O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACWASDPGAVYCNI-JKUQZMGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26976

[Term]
id: CHEBI:45738
name: 5-S-methyl-5-thio-alpha-D-ribofuranose
def: "An 5-S-methyl-5-thio-D-ribose that has the 1alpha-D-ribofuranose configuration." []
synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose" EXACT [PDBeChem:]
synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4S" RELATED FORMULA [ChEBI:]
synonym: "CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLVVOVIFTBSBBH-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16895

[Term]
id: CHEBI:18004
name: D-hamamelose
alt_id: CHEBI:4192
alt_id: CHEBI:58347
alt_id: CHEBI:21034
alt_id: CHEBI:12988
def: "An aldopentose comprising D-ribose having a hydroxymethyl group at the 2-position." []
synonym: "2-C-(hydroxymethyl)-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-Hydroxymethyl-D-ribose" RELATED [ChemIDplus:]
synonym: "D-hamamelose" EXACT [UniProt:]
synonym: "D-Hamamelose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGVNGXVNRCEBDS-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:28994
name: beta-D-hamamelose
alt_id: CHEBI:22805
alt_id: CHEBI:10405
def: "A D-hamamelose that has formula C6H12O6." []
synonym: "2-C-(hydroxymethyl)-beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Hamamelopyranose" RELATED [KEGG COMPOUND:]
synonym: "Hamamelose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPZIZDWZKIXVRZ-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18004

[Term]
id: CHEBI:33942
name: ribose
alt_id: CHEBI:26564
def: "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, D- and L-ribose, of which only the former is found in nature." []
synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rib" RELATED [JCBN:]
synonym: "ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:16988
name: D-ribose
alt_id: CHEBI:21078
alt_id: CHEBI:13011
def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde." []
synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Rib" RELATED [JCBN:]
synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:28816
name: 2-deoxy-D-ribose
alt_id: CHEBI:19556
alt_id: CHEBI:4432
def: "A deoxypentose that has formula C5H10O4." []
synonym: "2-deoxy-D-erythro-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-dRib" RELATED [JCBN:]
synonym: "2-Deoxy-D-ribose" EXACT [KEGG COMPOUND:]
synonym: "Thyminose" RELATED [KEGG COMPOUND:]
synonym: "Deoxyribose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [ChEBI:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASJSAQIRZKANQN-CRCLSJGQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23635

[Term]
id: CHEBI:27806
name: 2-deoxy-alpha-D-ribopyranose
alt_id: CHEBI:19563
alt_id: CHEBI:1086
def: "A 2-deoxy-D-ribose that has formula C5H10O4." []
synonym: "D-2-Deoxyribose" RELATED [ChemIDplus:]
synonym: "Thyminose" RELATED [ChemIDplus:]
synonym: "2-deoxy-alpha-D-erythro-pentopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-alpha-D-ribopyranose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C[C@H](O)[C@H](O)CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZVQAVWAHRUNNPG-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28816

[Term]
id: CHEBI:47013
name: D-ribofuranose
alt_id: CHEBI:46999
alt_id: CHEBI:4233
def: "A ribofuranose having D-configuration." []
synonym: "ribose" RELATED [ChemIDplus:]
synonym: "D-ribose" RELATED [UniProt:]
synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:]
synonym: "D-Ribose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46998
is_a: CHEBI:16988

[Term]
id: CHEBI:45506
name: alpha-D-ribose
alt_id: CHEBI:22410
alt_id: CHEBI:45501
def: "A D-ribofuranose that has formula C5H10O5." []
synonym: "alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rib" RELATED [JCBN:]
synonym: "RIBOSE" RELATED [PDBeChem:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47013

[Term]
id: CHEBI:47002
name: beta-D-ribose
alt_id: CHEBI:47001
alt_id: CHEBI:41023
def: "A D-ribofuranose that has formula C5H10O5." []
synonym: "beta-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Rib" RELATED [JCBN:]
synonym: "BETA-D-RIBOFURANOSYL" RELATED [PDBeChem:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47013

[Term]
id: CHEBI:47006
name: D-ribopyranose
def: "A D-ribose and the D-enantiomer of ribofuranose." []
synonym: "(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:]
synonym: "D-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-SOOFDHNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47007
is_a: CHEBI:16988

[Term]
id: CHEBI:27476
name: beta-D-ribopyranose
alt_id: CHEBI:10410
alt_id: CHEBI:22812
alt_id: CHEBI:45396
def: "A D-ribopyranose that has formula C5H10O5." []
synonym: "beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ribose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Ribopyranose" EXACT [KEGG COMPOUND:]
synonym: "RIBOSE(PYRANOSE FORM)" RELATED [PDBeChem:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47006

[Term]
id: CHEBI:47008
name: alpha-D-ribopyranose
def: "A D-ribopyranose that has formula C5H10O5." []
synonym: "alpha-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-AIHAYLRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47006

[Term]
id: CHEBI:47014
name: aldehydo-D-ribose
def: "An aldehydo-ribose that has formula C5H10O5." []
synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde" RELATED [ChemIDplus:]
synonym: "aldehydo-D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribose" RELATED [ChemIDplus:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-LMVFSUKVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16988
is_a: CHEBI:47024

[Term]
id: CHEBI:62012
name: 5-deoxy-D-ribose
def: "A deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen." []
synonym: "(2R,3R,4R)-2,3,4-trihydroxyvaleraldehyde" RELATED [ChEBI:]
synonym: "5-deoxy-D-ribose" EXACT [UniProt:]
synonym: "5-deoxy-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-desoxy-D-ribose" RELATED [ChEBI:]
synonym: "5'-deoxyribose" RELATED [SUBMITTER:]
synonym: "D-ribo-2,3,4-trihydroxyvaleraldehyde" RELATED [ChEBI:]
synonym: "(2R,3R,4R)-2,3,4-trihydroxypentanal" RELATED [IUPAC:]
synonym: "5-deoxy-aldehydo-D-ribose" RELATED [ChEBI:]
synonym: "C5H10O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDRISBUVHBMJEF-MROZADKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23635

[Term]
id: CHEBI:46997
name: L-ribose
def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in L-glyceraldehyde." []
synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Rib" RELATED [JCBN:]
synonym: "L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:47000
name: L-ribofuranose
def: "An ribofuranose having L-configuration." []
synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-OWMBCFKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46998
is_a: CHEBI:46997

[Term]
id: CHEBI:47004
name: alpha-L-ribose
def: "A L-ribofuranose that has formula C5H10O5." []
synonym: "alpha-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rib" RELATED [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47000

[Term]
id: CHEBI:47005
name: beta-L-ribose
def: "A L-ribofuranose that has formula C5H10O5." []
synonym: "beta-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-Rib" RELATED [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-FCAWWPLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47000

[Term]
id: CHEBI:47010
name: L-ribopyranose
def: "A ribopyranose that has formula C5H10O5." []
synonym: "(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:]
synonym: "L-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1COC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-OWMBCFKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47007
is_a: CHEBI:46997

[Term]
id: CHEBI:47011
name: alpha-L-ribopyranose
def: "A L-ribopyranose that has formula C5H10O5." []
synonym: "alpha-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-NEEWWZBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47010

[Term]
id: CHEBI:47012
name: beta-L-ribopyranose
def: "A L-ribopyranose that has formula C5H10O5." []
synonym: "beta-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-FCAWWPLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47010

[Term]
id: CHEBI:47015
name: aldehydo-L-ribose
def: "An aldehydo-ribose that has formula C5H10O5." []
synonym: "(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "aldehydo-L-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-ribose" RELATED [ChemIDplus:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-MROZADKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46997
is_a: CHEBI:47024

[Term]
id: CHEBI:46998
name: ribofuranose
def: "A cyclic ribose having a 5-membered tetrahydrofuran ring; the predominant (C3'-endo) form of the two cyclic structures (the other is the \"C2'-endo\" form, having a 6-membered ring) adopted by ribose in aqueous solution." []
synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:47007
name: ribopyranose
synonym: "ribopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:47024
name: aldehydo-ribose
synonym: "aldehydo-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:22599
name: arabinose
alt_id: CHEBI:33943
synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "arabinose" EXACT [ChEBI:]
synonym: "arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ara" RELATED [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:17108
name: D-arabinose
alt_id: CHEBI:4103
alt_id: CHEBI:20914
alt_id: CHEBI:12915
synonym: "D-Ara" RELATED [JCBN:]
synonym: "D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Arabinose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:22599

[Term]
id: CHEBI:46983
name: aldehydo-D-arabinose
def: "An aldehydo-arabinose that has formula C5H10O5." []
synonym: "aldehydo-D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-D-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "D-arabinose" RELATED [ChemIDplus:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-WDCZJNDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46982
is_a: CHEBI:17108

[Term]
id: CHEBI:46994
name: D-arabinopyranose
def: "The pyranose form of D-arabinose." []
synonym: "D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-ZRMNMSDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17108

[Term]
id: CHEBI:46995
name: alpha-D-arabinopyranose
def: "A D-arabinopyranose that has formula C5H10O5." []
synonym: "alpha-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-MBMOQRBOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46994

[Term]
id: CHEBI:46996
name: beta-D-arabinopyranose
def: "A D-arabinopyranose that has formula C5H10O5." []
synonym: "beta-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-SQOUGZDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46994

[Term]
id: CHEBI:30849
name: L-arabinose
alt_id: CHEBI:13076
def: "The L-enantiomer of arabinose." []
synonym: "L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ara" RELATED [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22599

[Term]
id: CHEBI:17535
name: L-arabinopyranose
alt_id: CHEBI:21232
alt_id: CHEBI:6181
def: "The six-membered ring form of L-arabinose." []
synonym: "L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinose" RELATED [KEGG COMPOUND:]
synonym: "L-Arabinopyranose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30849

[Term]
id: CHEBI:40886
name: beta-L-arabinopyranose
def: "A L-arabinopyranose that has formula C5H10O5." []
synonym: "beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-L-ARABINOSE" RELATED [PDBeChem:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17535

[Term]
id: CHEBI:46993
name: 4-amino-4-deoxy-beta-L-arabinopyranose
def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." []
synonym: "4-amino-4-deoxy-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-Ara4N" RELATED [ChEBI:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46991

[Term]
id: CHEBI:46987
name: alpha-L-arabinopyranose
alt_id: CHEBI:40820
alt_id: CHEBI:10420
def: "A L-arabinopyranose that has formula C5H10O5." []
synonym: "ALPHA-L-ARABINOSE" RELATED [PDBeChem:]
synonym: "alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17535

[Term]
id: CHEBI:46992
name: 4-amino-4-deoxy-alpha-L-arabinopyranose
def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." []
synonym: "alpha-L-Ara4N" RELATED [ChEBI:]
synonym: "4-amino-4-deoxy-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46991

[Term]
id: CHEBI:46991
name: 4-amino-4-deoxy-L-arabinopyranose
def: "A 4-amino-4-deoxy-L-arabinose that has formula C5H11NO4." []
synonym: "4-amino-4-deoxy-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46990

[Term]
id: CHEBI:27816
name: 2-deoxy-L-arabinose
alt_id: CHEBI:1084
alt_id: CHEBI:19561
def: "A deoxypentose that has formula C5H10O4." []
synonym: "2-deoxy-L-erythro-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-L-arabinose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASJSAQIRZKANQN-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23635

[Term]
id: CHEBI:6182
name: aldehydo-L-arabinose
def: "The open-chain aldehyhde form of L-arabinose." []
synonym: "(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "L-Arabinose" RELATED [KEGG COMPOUND:]
synonym: "aldehydo-L-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-VAYJURFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30849
is_a: CHEBI:46982

[Term]
id: CHEBI:6178
name: L-arabinofuranose
def: "The five-membered ring form of L-arabinose." []
synonym: "L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinofuranose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30849

[Term]
id: CHEBI:28272
name: beta-L-arabinofuranose
alt_id: CHEBI:22816
def: "A L-arabinofuranose that has formula C5H10O5." []
synonym: "beta-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-KLVWXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6178

[Term]
id: CHEBI:28772
name: alpha-L-arabinofuranose
alt_id: CHEBI:10288
alt_id: CHEBI:40628
alt_id: CHEBI:22419
def: "A L-arabinofuranose that has formula C5H10O5." []
synonym: "alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Arabinose" RELATED [KEGG COMPOUND:]
synonym: "ALPHA-L-ARABINOFURANOSE" EXACT [PDBeChem:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-QMKXCQHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:6178

[Term]
id: CHEBI:62281
name: 5-O-(trans-feruloyl)-L-arabinofuranose
def: "The O-acyl carbohydrate that is L-arabinofuranose trans-feruloylated at position 5." []
synonym: "5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ara1F" RELATED [ChEBI:]
synonym: "C15H18O8" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H18O8/c1-21-10-6-8(2-4-9(10)16)3-5-12(17)22-7-11-13(18)14(19)15(20)23-11/h2-6,11,13-16,18-20H,7H2,1H3/b5-3+/t11-,13-,14+,15?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDEXCUQHBTVULQ-PQRDISFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:46990
name: 4-amino-4-deoxy-L-arabinose
synonym: "L-Ara4N" RELATED [ChEBI:]
synonym: "4-amino-4-deoxy-L-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46988

[Term]
id: CHEBI:46982
name: aldehydo-arabinose
synonym: "aldehydo-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22599

[Term]
id: CHEBI:46988
name: 4-amino-4-deoxyarabinose
synonym: "Ara4N" RELATED [ChEBI:]
synonym: "4-amino-4-deoxyarabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-4-deoxy-arabino-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46989

[Term]
id: CHEBI:33917
name: aldohexose
alt_id: CHEBI:2558
def: "A hexose with a (potential) aldehyde group at one end." []
synonym: "aldohexoses" RELATED [ChEBI:]
synonym: "aldohexose" EXACT [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:18133

[Term]
id: CHEBI:17234
name: glucose
alt_id: CHEBI:14313
alt_id: CHEBI:33929
alt_id: CHEBI:24277
alt_id: CHEBI:5418
synonym: "Glukose" RELATED [ChEBI:]
synonym: "glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glc" RELATED [JCBN:]
synonym: "glucose" EXACT [UniProt:]
synonym: "Glucose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37624
name: L-glucose
synonym: "L(-)-glucose" RELATED [ChemIDplus:]
synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17234

[Term]
id: CHEBI:37626
name: aldehydo-L-glucose
def: "A L-glucose that has formula C6H12O6." []
synonym: "aldehydo-L-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-VANKVMQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37624
is_a: CHEBI:37663

[Term]
id: CHEBI:37627
name: L-glucopyranose
def: "A L-glucose that has formula C6H12O6." []
synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-ZZWDRFIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37624
is_a: CHEBI:37661

[Term]
id: CHEBI:37630
name: alpha-L-glucose
def: "A L-glucopyranose that has formula C6H12O6." []
synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-MDMQIMBFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37627

[Term]
id: CHEBI:37631
name: beta-L-glucose
def: "A L-glucopyranose that has formula C6H12O6." []
synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QYESYBIKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37627

[Term]
id: CHEBI:37661
name: glucopyranose
synonym: "glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17234

[Term]
id: CHEBI:4167
name: D-glucopyranose
def: "A glucopyranose having D-configuration." []
synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucose" RELATED [ChEBI:]
synonym: "Dextrose" RELATED [KEGG COMPOUND:]
synonym: "D-Glcp" RELATED [ChEBI:]
synonym: "D-Glc" RELATED [ChEBI:]
synonym: "Grape sugar" RELATED [KEGG COMPOUND:]
synonym: "D-Glucose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17634
is_a: CHEBI:37661

[Term]
id: CHEBI:15903
name: beta-D-glucose
alt_id: CHEBI:10397
alt_id: CHEBI:12373
alt_id: CHEBI:41140
alt_id: CHEBI:22795
def: "A D-glucopyranose that has formula C6H12O6." []
synonym: "Glucoside" RELATED [ChemIDplus:]
synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucose" EXACT [KEGG COMPOUND:]
synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4167

[Term]
id: CHEBI:28393
name: beta-D-glucosamine
alt_id: CHEBI:42813
alt_id: CHEBI:22794
alt_id: CHEBI:10396
def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." []
synonym: "2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucosamine" EXACT [IUPAC:]
synonym: "D-GLUCOSAMINE" RELATED [PDBeChem:]
synonym: "beta-D-Glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47977

[Term]
id: CHEBI:6951
name: miserotoxin
def: "A beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group." []
synonym: "3-nitropropyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitropropyl-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "3-nitro-1-propyl-beta-D-glucoside" RELATED [ChemIDplus:]
synonym: "Miserotoxin" EXACT [KEGG COMPOUND:]
synonym: "C9H17NO8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JDJSHLXEHWCLEP-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716
is_a: CHEBI:22798

[Term]
id: CHEBI:15866
name: 2-deoxy-D-glucose
alt_id: CHEBI:57546
alt_id: CHEBI:1078
alt_id: CHEBI:11565
alt_id: CHEBI:11569
alt_id: CHEBI:19553
def: "A deoxy glucose having a hydroxy group replaced by a hydrogen at position 2; an antimetabolite of glucose with antiviral activity, which acts by inhibiting the glycosylation of glycoproteins and glycolipids. Used as an antiherpes agent." []
synonym: "2-deoxy-D-glucose" EXACT [UniProt:]
synonym: "2-Deoxy-D-mannose" RELATED [ChemIDplus:]
synonym: "2-deoxy-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyglucose" RELATED [ChemIDplus:]
synonym: "D-2dGlc" RELATED [JCBN:]
synonym: "2-Deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "2-Deoxy-D-arabino-hexose" RELATED [KEGG COMPOUND:]
synonym: "D-arabino-2-Deoxyhexose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRYALKFFQXWPIH-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23623

[Term]
id: CHEBI:17925
name: alpha-D-glucose
alt_id: CHEBI:12318
alt_id: CHEBI:22386
alt_id: CHEBI:42802
alt_id: CHEBI:10242
alt_id: CHEBI:40557
def: "A D-glucopyranose that has formula C6H12O6." []
synonym: "alpha-dextrose" RELATED [ChemIDplus:]
synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucose" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-D-GLUCOSE" EXACT [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4167

[Term]
id: CHEBI:44678
name: alpha-D-glucosamine
alt_id: CHEBI:44674
alt_id: CHEBI:35185
def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." []
synonym: "2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47977

[Term]
id: CHEBI:47977
name: 2-amino-2-deoxy-D-glucopyranose
alt_id: CHEBI:4162
alt_id: CHEBI:47972
def: "A D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2." []
synonym: "Chitosamine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "D-Glucosamine" RELATED [KEGG COMPOUND:]
synonym: "2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58723
is_a: CHEBI:17315

[Term]
id: CHEBI:37663
name: aldehydo-glucose
synonym: "rel-(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:]
synonym: "aldehydo-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17234

[Term]
id: CHEBI:42758
name: aldehydo-D-glucose
alt_id: CHEBI:37625
alt_id: CHEBI:42756
def: "A D-glucose that has formula C6H12O6." []
synonym: "aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "D-GLUCOSE IN LINEAR FORM" RELATED [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17634
is_a: CHEBI:37663

[Term]
id: CHEBI:20993
name: aldehydo-D-glucosamine
def: "The open-chain form of D-glucosamine." []
synonym: "2-amino-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:]
synonym: "2-amino-2-deoxy-D-glucose" RELATED [ChemIDplus:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17315

[Term]
id: CHEBI:17634
name: D-glucose
alt_id: CHEBI:20999
alt_id: CHEBI:12965
synonym: "D(+)-glucose" RELATED [ChemIDplus:]
synonym: "grape sugar" RELATED [ChemIDplus:]
synonym: "Traubenzucker" RELATED [ChemIDplus:]
synonym: "dextrose" RELATED [NIST Chemistry WebBook:]
synonym: "D-(+)-glucose" RELATED [NIST Chemistry WebBook:]
synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17608
is_a: CHEBI:17234

[Term]
id: CHEBI:20741
name: 6-O-methyl-D-glucose
def: "A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group." []
synonym: "6-O-Methylglucose" RELATED [ChemIDplus:]
synonym: "O(6)-methyl-D-glucose" RELATED [ChEBI:]
synonym: "6-O-methyl-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFHNQKKLOLZRQE-BDVNFPICSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17608

[Term]
id: CHEBI:27550
name: 3,6-anhydro-D-glucose
alt_id: CHEBI:1412
alt_id: CHEBI:19913
def: "An anhydrohexose that has formula C6H10O5." []
synonym: "3,6-Anhydro-D-glucose" EXACT [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZYRMLAWNVOIEX-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557

[Term]
id: CHEBI:28260
name: galactose
alt_id: CHEBI:5256
alt_id: CHEBI:24162
alt_id: CHEBI:33933
synonym: "Galaktose" RELATED [ChEBI:]
synonym: "galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal" RELATED [JCBN:]
synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37618
name: L-galactose
synonym: "L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Gal" RELATED [JCBN:]
synonym: "L-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28260

[Term]
id: CHEBI:37617
name: aldehydo-L-galactose
def: "A L-galactose that has formula C6H12O6." []
synonym: "aldehydo-L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:]
synonym: "aldehydo-L-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37618
is_a: CHEBI:37662

[Term]
id: CHEBI:37619
name: L-galactopyranose
def: "A L-galactose that has formula C6H12O6." []
synonym: "L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37618
is_a: CHEBI:37621

[Term]
id: CHEBI:42905
name: alpha-L-galactose
alt_id: CHEBI:6222
alt_id: CHEBI:42904
def: "A L-galactopyranose that has formula C6H12O6." []
synonym: "L-Galactose" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37619

[Term]
id: CHEBI:37620
name: beta-L-galactose
def: "A L-galactopyranose that has formula C6H12O6." []
synonym: "beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37619

[Term]
id: CHEBI:37621
name: galactopyranose
synonym: "galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28260

[Term]
id: CHEBI:4139
name: D-galactopyranose
def: "A galactopyranose having D-configuration." []
synonym: "D-Galactose" RELATED [KEGG COMPOUND:]
synonym: "D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12936
is_a: CHEBI:37621

[Term]
id: CHEBI:27667
name: beta-D-galactose
alt_id: CHEBI:22774
alt_id: CHEBI:42889
alt_id: CHEBI:42776
alt_id: CHEBI:10383
def: "A D-galactopyranose having beta-configuration at the anomeric centre." []
synonym: "Gal-beta" RELATED [ChEBI:]
synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-D-GALACTOSE" EXACT [PDBeChem:]
synonym: "beta-D-Galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4139

[Term]
id: CHEBI:28061
name: alpha-D-galactose
alt_id: CHEBI:10231
alt_id: CHEBI:42741
alt_id: CHEBI:22373
def: "A D-galactopyranose having alpha-configuration at the anomeric centre." []
synonym: "Gal-alpha" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactose" EXACT [KEGG COMPOUND:]
synonym: "ALPHA D-GALACTOSE" RELATED [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4139

[Term]
id: CHEBI:60162
name: alpha-D-Gal-(1->3)-alpha-D-Gal-OMe
def: "A disaccharide comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position." []
synonym: "methyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-OMe" RELATED [ChEBI:]
synonym: "C13H24O11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9-,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOKXHOIRHHAHDA-ZIKIEBHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:25302

[Term]
id: CHEBI:61836
name: alpha-D-Gal-(1->4)-beta-D-GlcNAc
def: "An amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage." []
synonym: "2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "Gal-alpha1-4-GlcNAc-beta" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal-alpha-(1->4)-GlcNAc-beta" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-REYAXZTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:63023
name: alpha-D-Gal-(1->4)-alpha-D-Gal-OMe
def: "A glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position." []
synonym: "methyl alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->4)-alpha-D-galactosyl-OMe" RELATED [ChEBI:]
synonym: "methyl alpha-D-galactosyl-(1->4)-alpha-D-galactoside" RELATED [ChEBI:]
synonym: "methyl 4-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:]
synonym: "Galalpha1-4Galalpha-OMe" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-alpha-D-Galp-OMe" RELATED [ChEBI:]
synonym: "C13H24O11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNIYFZSHCGBPP-OVGWDEKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302
is_a: CHEBI:36233

[Term]
id: CHEBI:63145
name: penta-O-acetyl-alpha-D-galactose
def: "An O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents." []
synonym: "alpha-D-galactose pentaacetate" RELATED [ChEBI:]
synonym: "1,2,3,4,6-penta-O-acetyl-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4,6-penta-O-acetyl-alpha-D-galactose" RELATED [ChEBI:]
synonym: "pentaacetyl-alpha-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-galactose 1,2,3,4,6-pentaacetate" RELATED [ChEBI:]
synonym: "alpha-D-galactose penta-acetate" RELATED [ChEBI:]
synonym: "1,2,3,4,6-pentaacetyl-alpha-D-galactose" RELATED [ChEBI:]
synonym: "C16H22O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPTITAGPBXDDGR-CWVYHPPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:60312
name: 2-amino-2-deoxy-D-galactopyranose
def: "The pyranose form of D-galactosamine." []
synonym: "D-GalN" RELATED [JCBN:]
synonym: "D-Chondrosamine" RELATED [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "2-amino-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galactosamine" RELATED [KEGG COMPOUND:]
synonym: "Chondrosamine" RELATED [ChemIDplus:]
synonym: "D-2-Amino-2-deoxygalactose" RELATED [ChemIDplus:]
synonym: "Galactosamine" RELATED [ChemIDplus:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-GASJEMHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28328

[Term]
id: CHEBI:61060
name: 2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside
def: "An aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively." []
synonym: "2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminoethylanthroside" RELATED [ChEBI:]
synonym: "2-aminoethyl anthroside" RELATED [ChEBI:]
synonym: "2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside" RELATED [ChEBI:]
synonym: "C14H28N2O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H28N2O6/c1-8-10(16-9(17)7-14(2,3)19)11(18)12(20-4)13(22-8)21-6-5-15/h8,10-13,18-19H,5-7,15H2,1-4H3,(H,16,17)/t8-,10-,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGUBEKWKCQRYRN-ZMHPAJMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47779

[Term]
id: CHEBI:61067
name: N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside
def: "A multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively." []
synonym: "benzyl {2-[(4-azido-3-O-benzoyl-4,6-dideoxy-2-O-methyl-alpha-D-glucopyranosyl)oxy]ethyl}carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{[(benzyloxy)carbonyl]amino}ethyl (4xi)-3-O-benzyl-4,6-dideoxy-2-O-methyl-4-triaza-1,2-dien-2-ium-1-yl-alpha-D-xylo-hexopyranoside" RELATED [IUPAC:]
synonym: "C24H28N4O7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SDCWYEULSLFJBK-CKSGFJDPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35313
is_a: CHEBI:22680

[Term]
id: CHEBI:61066
name: 1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside
def: "A doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1" []
synonym: "benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucosyl}oxy)ethyl]carbamate" RELATED [ChEBI:]
synonym: "N-benzyloxycarbonylaminoethyl 3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside" RELATED [ChEBI:]
synonym: "benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H38N2O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H38N2O9/c1-19-23(31-22(32)17-29(2,3)35)24(40-26(33)21-13-9-6-10-14-21)25(36-4)27(39-19)37-16-15-30-28(34)38-18-20-11-7-5-8-12-20/h5-14,19,23-25,27,35H,15-18H2,1-4H3,(H,30,34)(H,31,32)/t19-,23-,24+,25-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJXPCJRIOGIVLM-USLKBVJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47779

[Term]
id: CHEBI:61065
name: N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside
def: "An aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively." []
synonym: "N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside" RELATED [ChEBI:]
synonym: "benzyl [2-({4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H34N2O8" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H34N2O8/c1-14-17(24-16(25)12-22(2,3)28)18(26)19(29-4)20(32-14)30-11-10-23-21(27)31-13-15-8-6-5-7-9-15/h5-9,14,17-20,26,28H,10-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNRMJGHVUFTXMK-QSWMPLQWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47779
is_a: CHEBI:4139

[Term]
id: CHEBI:62282
name: 6-O-(trans-feruloyl)-D-galactopyranose
def: "The O-acyl carbohydrate that is D-galactopyranose trans-feruloylated at position 6." []
synonym: "6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13+,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVNFIOGAAUPIPC-RSOBVVHTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:37662
name: aldehydo-galactose
synonym: "rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:]
synonym: "aldehydo-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28260

[Term]
id: CHEBI:17118
name: aldehydo-D-galactose
alt_id: CHEBI:20956
def: "An aldehydo-galactose that has formula C6H12O6." []
synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:]
synonym: "aldehydo-D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KCDKBNATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12936
is_a: CHEBI:37662

[Term]
id: CHEBI:27411
name: 2-deoxy-D-galactose
alt_id: CHEBI:19552
alt_id: CHEBI:1076
synonym: "2-deoxy-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Deoxy-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRYALKFFQXWPIH-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23622

[Term]
id: CHEBI:60313
name: aldehydo-D-galactosamine
def: "The open-chain form of D-galactosamine." []
synonym: "D-GalN" RELATED [JCBN:]
synonym: "D-galactosamine" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-chondrosamine" RELATED [ChEBI:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-KCDKBNATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28328

[Term]
id: CHEBI:12936
name: D-galactose
synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gal" RELATED [JCBN:]
synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28260
is_a: CHEBI:17608

[Term]
id: CHEBI:27861
name: 3,6-anhydro-D-galactose
alt_id: CHEBI:1413
alt_id: CHEBI:19914
def: "An anhydrohexose that has formula C6H10O5." []
synonym: "3,6-Anhydro-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZYRMLAWNVOIEX-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557

[Term]
id: CHEBI:59497
name: beta-D-galactofuranose
def: "The furanose form of beta-D-galactose." []
synonym: "beta-D-galactofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-DGPNFKTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:12936

[Term]
id: CHEBI:17608
name: D-aldohexose
alt_id: CHEBI:12990
alt_id: CHEBI:21038
def: "Any D-aldose having a chain of six carbon atoms in the molecule." []
synonym: "D-aldohexoses" RELATED [ChEBI:]
synonym: "D-aldohexose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917
is_a: CHEBI:4194

[Term]
id: CHEBI:17393
name: D-allose
alt_id: CHEBI:12906
alt_id: CHEBI:20900
synonym: "D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-All" RELATED [JCBN:]
synonym: "D-allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37690
is_a: CHEBI:17608

[Term]
id: CHEBI:4093
name: D-allopyranose
def: "A D-allose that has formula C6H12O6." []
synonym: "D-Allose" RELATED [KEGG COMPOUND:]
synonym: "D-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17393
is_a: CHEBI:37742

[Term]
id: CHEBI:40656
name: beta-D-allose
alt_id: CHEBI:37685
alt_id: CHEBI:40649
def: "A D-allopyranose that has formula C6H12O6." []
synonym: "beta-D-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ALLOPYRANOSE" RELATED [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QZABAPFNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4093

[Term]
id: CHEBI:37686
name: alpha-D-allose
def: "A D-allopyranose that has formula C6H12O6." []
synonym: "alpha-D-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-UKFBFLRUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4093

[Term]
id: CHEBI:40822
name: aldehydo-D-allose
alt_id: CHEBI:40819
alt_id: CHEBI:37689
def: "A D-allose that has formula C6H12O6." []
synonym: "D-ALLOSE" RELATED [PDBeChem:]
synonym: "aldehydo-D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allose" RELATED [ChemIDplus:]
synonym: "(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "aldehydo-D-allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17393
is_a: CHEBI:37748

[Term]
id: CHEBI:28385
name: D-altrose
alt_id: CHEBI:20905
alt_id: CHEBI:4096
def: "An altrose that has formula C6H12O6." []
synonym: "D-altrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-altro-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Alt" RELATED [JCBN:]
synonym: "D-altro-Hexose" RELATED [KEGG COMPOUND:]
synonym: "D-Altrose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37708
is_a: CHEBI:17608

[Term]
id: CHEBI:27611
name: D-gulose
alt_id: CHEBI:21033
synonym: "D-gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gul" RELATED [JCBN:]
synonym: "D-gulo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37691
is_a: CHEBI:17608

[Term]
id: CHEBI:37695
name: aldehydo-D-gulose
def: "A D-gulose that has formula C6H12O6." []
synonym: "aldehydo-D-gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27611
is_a: CHEBI:37703

[Term]
id: CHEBI:4191
name: D-gulopyranose
def: "A D-gulose that has formula C6H12O6." []
synonym: "D-gulo-Hexose" RELATED [KEGG COMPOUND:]
synonym: "D-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gulose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17608
is_a: CHEBI:27611
is_a: CHEBI:37707

[Term]
id: CHEBI:37692
name: alpha-D-gulose
def: "A D-gulopyranose that has formula C6H12O6." []
synonym: "alpha-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4191

[Term]
id: CHEBI:37693
name: beta-D-gulose
def: "A D-gulopyranose that has formula C6H12O6." []
synonym: "beta-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-AIECOIEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4191

[Term]
id: CHEBI:28014
name: D-idose
alt_id: CHEBI:21043
alt_id: CHEBI:4199
def: "An idose that has formula C6H12O6." []
synonym: "D-ido-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ido" RELATED [JCBN:]
synonym: "D-idose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ido-Hexose" RELATED [KEGG COMPOUND:]
synonym: "D-Idose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37709
is_a: CHEBI:17608

[Term]
id: CHEBI:16024
name: D-mannose
alt_id: CHEBI:12999
alt_id: CHEBI:21057
synonym: "D-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37684
is_a: CHEBI:17608

[Term]
id: CHEBI:4208
name: D-mannopyranose
def: "The six-membered ring form of D-mannose." []
synonym: "D-Mannose" RELATED [KEGG COMPOUND:]
synonym: "Seminose" RELATED [KEGG COMPOUND:]
synonym: "D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carubinose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17608
is_a: CHEBI:16024
is_a: CHEBI:37683

[Term]
id: CHEBI:28563
name: beta-D-mannose
alt_id: CHEBI:22807
alt_id: CHEBI:41167
alt_id: CHEBI:10406
def: "A D-mannopyranose that has formula C6H12O6." []
synonym: "beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-D-MANNOSE" EXACT [PDBeChem:]
synonym: "beta-D-Mannose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RWOPYEJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4208

[Term]
id: CHEBI:28729
name: alpha-D-mannose
alt_id: CHEBI:43805
alt_id: CHEBI:10260
alt_id: CHEBI:22403
def: "The alpha-anomer of D-mannopyranose" []
synonym: "alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man" RELATED [JCBN:]
synonym: "ALPHA-D-MANNOSE" EXACT [PDBeChem:]
synonym: "alpha-D-Mannose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4208

[Term]
id: CHEBI:59239
name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranose
def: "An amido monosaccharide reported to be the terminal moiety of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H21NO7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H21NO7/c1-5-7(12-10(16)6(14)3-4-13)8(15)9(18-2)11(17)19-5/h5-9,11,13-15,17H,3-4H2,1-2H3,(H,12,16)/t5-,6+,7-,8+,9+,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYURRTCQJAPYFR-QBTZHLMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21656

[Term]
id: CHEBI:59241
name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
alt_id: CHEBI:52951
def: "An amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl)-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vibrio Cholerae O1, serotype Ogawa disaccharide" RELATED [ChEBI:]
synonym: "C21H38N2O13" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N2O13/c1-8-12(22-18(30)10(26)4-6-24)14(28)16(20(32)34-8)36-21-17(33-3)15(29)13(9(2)35-21)23-19(31)11(27)5-7-25/h8-17,20-21,24-29,32H,4-7H2,1-3H3,(H,22,30)(H,23,31)/t8-,9-,10+,11+,12-,13-,14+,15+,16+,17+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTERFMFUOAGHJK-YCYMAIQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:52982
name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
alt_id: CHEBI:52981
alt_id: CHEBI:52952
alt_id: CHEBI:59264
def: "An amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "C31H55N3O19" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLIUTTKWFPAPOF-BUMMBSEUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59267
name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
alt_id: CHEBI:52983
def: "An amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man" RELATED [ChEBI:]
synonym: "Vibrio Cholerae O1, serotype Ogawa pentasaccharide" RELATED [ChEBI:]
synonym: "C51H89N5O31" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H89N5O31/c1-17-27(52-42(72)22(62)7-12-57)32(67)37(47(77)79-17)84-49-39(34(69)29(19(3)81-49)54-44(74)24(64)9-14-59)86-51-41(36(71)31(21(5)83-51)56-46(76)26(66)11-16-61)87-50-40(35(70)30(20(4)82-50)55-45(75)25(65)10-15-60)85-48-38(78-6)33(68)28(18(2)80-48)53-43(73)23(63)8-13-58/h17-41,47-51,57-71,77H,7-16H2,1-6H3,(H,52,72)(H,53,73)(H,54,74)(H,55,75)(H,56,76)/t17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,47+,48-,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWPJZZSFXPRIME-JRGFUMMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:43892
name: 1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-alpha-D-mannopyranoside
def: "An N-acylhexosamine corresponding to the (2R)-2,4-dihydroxybutanoyl epimer of the terminal residue of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:]
synonym: "methyl 4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4-deoxy-alpha-D-rhamnopyranoside" RELATED [ChEBI:]
synonym: "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:]
synonym: "C12H23NO7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGGZJRAGGXAXNO-DZXYHILESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21656

[Term]
id: CHEBI:43953
name: methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp
def: "An amido disaccharide corresponding to the (2R)-2,4-dihydroxybutanoyl diastereomer of the fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
synonym: "methyl 4,6-dideoxy-2-O-{4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl}-4-[(2R)-2,4-dihydroxybutamido]-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man" RELATED [ChEBI:]
synonym: "C22H40N2O13" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSIAYRYJKYLITD-QEBDVYLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62358
name: beta-D-Galf-(1->6)-alpha-D-Manp-OMe
def: "The methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose." []
synonym: "methyl beta-D-galactopyranosyl-(1->6)-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 6-O-beta-D-galactofuranosyl-beta-D-mannopyranoside" RELATED [IUPAC:]
synonym: "C13H24O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O11/c1-21-12-9(19)7(17)6(16)5(23-12)3-22-13-10(20)8(18)11(24-13)4(15)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJTLGSVUBMBDCN-KUDKUMLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302
is_a: CHEBI:36233

[Term]
id: CHEBI:62359
name: beta-D-Galf-(1->3)-alpha-D-Manp-OMe
def: "The methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose." []
synonym: "methyl beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 3-O-beta-D-galactofuranosyl-beta-D-mannopyranoside" RELATED [IUPAC:]
synonym: "C13H24O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O11/c1-21-12-9(20)11(6(17)5(3-15)22-12)24-13-8(19)7(18)10(23-13)4(16)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJPKORZTWJPIRJ-DIKRJWEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:25302

[Term]
id: CHEBI:63135
name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
def: "An amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages." []
synonym: "Vibrio Cholerae O1, serotype Ogawa tetrasaccharide" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man" RELATED [ChEBI:]
synonym: "C40H70N4O25" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H70N4O25/c1-13-22(42-34(59)18(50)6-10-46)26(54)30(37(62)63-13)67-39-32(28(56)24(15(3)65-39)44-36(61)20(52)8-12-48)69-40-31(27(55)23(16(4)66-40)43-35(60)19(51)7-11-47)68-38-29(57)25(53)21(14(2)64-38)41-33(58)17(49)5-9-45/h13-32,37-40,45-57,62H,5-12H2,1-4H3,(H,41,58)(H,42,59)(H,43,60)(H,44,61)/t13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQNZGYJZKBMRNR-DMLPSCPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:37675
name: aldehydo-D-mannose
def: "A D-mannose that has formula C6H12O6." []
synonym: "aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16024
is_a: CHEBI:37682

[Term]
id: CHEBI:28458
name: D-talose
alt_id: CHEBI:4253
alt_id: CHEBI:21102
def: "A talose that has formula C6H12O6." []
synonym: "D-talose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-talo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-talo-Hexose" RELATED [KEGG COMPOUND:]
synonym: "D-Talose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37710
is_a: CHEBI:17608

[Term]
id: CHEBI:37684
name: mannose
alt_id: CHEBI:33930
alt_id: CHEBI:14575
synonym: "mannose" EXACT [UniProt:]
synonym: "Man" RELATED [JCBN:]
synonym: "manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37676
name: L-mannose
synonym: "L-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37684

[Term]
id: CHEBI:37677
name: L-mannopyranose
def: "A L-mannose that has formula C6H12O6." []
synonym: "L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-JFNONXLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37676
is_a: CHEBI:37683

[Term]
id: CHEBI:37679
name: beta-L-mannose
def: "A L-mannopyranose that has formula C6H12O6." []
synonym: "beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-YJRYQGEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37677

[Term]
id: CHEBI:37680
name: alpha-L-mannose
def: "A L-mannopyranose that has formula C6H12O6." []
synonym: "alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-HGVZOGFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37677

[Term]
id: CHEBI:37681
name: aldehydo-L-mannose
def: "A L-mannose that has formula C6H12O6." []
synonym: "aldehydo-L-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-L-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "L-mannose" RELATED [ChemIDplus:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-BXKVDMCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37676
is_a: CHEBI:37682

[Term]
id: CHEBI:37682
name: aldehydo-mannose
synonym: "aldehydo-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37684

[Term]
id: CHEBI:37683
name: mannopyranose
synonym: "mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37684

[Term]
id: CHEBI:37690
name: allose
alt_id: CHEBI:33935
alt_id: CHEBI:33927
synonym: "All" RELATED [JCBN:]
synonym: "allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37742
name: allopyranose
synonym: "allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37690

[Term]
id: CHEBI:37741
name: L-allopyranose
def: "An allopyranose that has formula C6H12O6." []
synonym: "L-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37742
is_a: CHEBI:37747

[Term]
id: CHEBI:37740
name: beta-L-allose
def: "A L-allopyranose that has formula C6H12O6." []
synonym: "beta-L-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RUTHBDMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37741

[Term]
id: CHEBI:37744
name: alpha-L-allose
def: "A L-allopyranose that has formula C6H12O6." []
synonym: "alpha-L-allopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GKFJPSPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37741

[Term]
id: CHEBI:37747
name: L-allose
synonym: "L-allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-All" RELATED [JCBN:]
synonym: "L-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37690

[Term]
id: CHEBI:37746
name: aldehydo-L-allose
def: "A L-allose that has formula C6H12O6." []
synonym: "aldehydo-L-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "aldehydo-L-allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37747
is_a: CHEBI:37748

[Term]
id: CHEBI:37748
name: aldehydo-allose
synonym: "rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "aldehydo-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37690

[Term]
id: CHEBI:50253
name: allofuranose
synonym: "allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37690

[Term]
id: CHEBI:50254
name: D-allofuranose
def: "An allofuranose that has formula C6H12O6." []
synonym: "D-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50253

[Term]
id: CHEBI:50255
name: alpha-D-allofuranose
def: "A D-allofuranose that has formula C6H12O6." []
synonym: "alpha-D-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-RXRWUWDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50254

[Term]
id: CHEBI:50256
name: beta-D-allofuranose
alt_id: CHEBI:58814
def: "A D-allofuranose that has formula C6H12O6." []
synonym: "beta-D-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-AIECOIEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50254

[Term]
id: CHEBI:50257
name: L-allofuranose
def: "An allofuranose that has formula C6H12O6." []
synonym: "L-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-QRXFDPRISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50253

[Term]
id: CHEBI:50258
name: alpha-L-allofuranose
def: "A L-allofuranose that has formula C6H12O6." []
synonym: "alpha-L-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-BYIBVSMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50257

[Term]
id: CHEBI:50259
name: beta-L-allofuranose
def: "A L-allofuranose that has formula C6H12O6." []
synonym: "beta-L-allofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-GNFDWLABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50257

[Term]
id: CHEBI:37691
name: gulose
alt_id: CHEBI:33938
alt_id: CHEBI:33931
synonym: "Gul" RELATED [JCBN:]
synonym: "gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "gulo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37698
name: L-gulose
synonym: "L-gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Gul" RELATED [JCBN:]
synonym: "L-gulo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37691

[Term]
id: CHEBI:37701
name: aldehydo-L-gulose
def: "A L-gulose that has formula C6H12O6." []
synonym: "L-gulose" RELATED [ChemIDplus:]
synonym: "aldehydo-L-gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37698
is_a: CHEBI:37703

[Term]
id: CHEBI:37704
name: L-gulopyranose
def: "A L-gulose that has formula C6H12O6." []
synonym: "L-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37698
is_a: CHEBI:37707

[Term]
id: CHEBI:43104
name: alpha-L-gulose
alt_id: CHEBI:43099
alt_id: CHEBI:37705
def: "A L-gulopyranose that has formula C6H12O6." []
synonym: "alpha-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-BYIBVSMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37704

[Term]
id: CHEBI:37706
name: beta-L-gulose
def: "A L-gulopyranose that has formula C6H12O6." []
synonym: "beta-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GNFDWLABSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37704

[Term]
id: CHEBI:37703
name: aldehydo-gulose
synonym: "rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:]
synonym: "aldehydo-gulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37691

[Term]
id: CHEBI:37707
name: gulopyranose
synonym: "gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37691

[Term]
id: CHEBI:37708
name: altrose
alt_id: CHEBI:33936
alt_id: CHEBI:33928
synonym: "altro-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alt" RELATED [JCBN:]
synonym: "altrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:37709
name: idose
alt_id: CHEBI:33932
alt_id: CHEBI:33939
synonym: "Ido" RELATED [JCBN:]
synonym: "ido-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "idose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:59552
name: alpha-L-idopyranose
def: "The alpha-anomer of L-idopyranose." []
synonym: "alpha-L-idose" RELATED [ChEBI:]
synonym: "alpha-L-idopyranose" EXACT [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-DSOBHZJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37709

[Term]
id: CHEBI:37710
name: talose
alt_id: CHEBI:33941
alt_id: CHEBI:33934
synonym: "Tal" RELATED [JCBN:]
synonym: "talo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "talose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33917

[Term]
id: CHEBI:23628
name: deoxyhexose
def: "Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen." []
synonym: "deoxyhexose" EXACT [ChEBI:]
synonym: "deoxyhexoses" RELATED [ChEBI:]
is_a: CHEBI:23639
is_a: CHEBI:33917

[Term]
id: CHEBI:23622
name: deoxygalactose
synonym: "deoxygalactose" EXACT [ChEBI:]
synonym: "deoxygalactoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:33984
name: fucose
alt_id: CHEBI:24118
alt_id: CHEBI:5182
def: "Any deoxygalactose that is deoxygenated at the 6-position." []
synonym: "Fucose" EXACT [KEGG COMPOUND:]
synonym: "Fuc" RELATED [JCBN:]
synonym: "fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxygalactose" RELATED [KEGG COMPOUND:]
is_a: CHEBI:18133
is_a: CHEBI:23622

[Term]
id: CHEBI:48205
name: aldehydo-fucose
synonym: "aldehydo-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33984

[Term]
id: CHEBI:48203
name: aldehydo-D-fucose
def: "A D-fucose that has formula C6H12O5." []
synonym: "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:]
synonym: "aldehydo-D-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28847
is_a: CHEBI:48205

[Term]
id: CHEBI:48204
name: aldehydo-L-fucose
def: "A L-fucose that has formula C6H12O5." []
synonym: "aldehydo-L-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-KCDKBNATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18287
is_a: CHEBI:48205

[Term]
id: CHEBI:48206
name: fucopyranose
synonym: "6-deoxygalactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33984

[Term]
id: CHEBI:2181
name: L-fucopyranose
def: "The pyranose form of L-fucose." []
synonym: "L-Fucose" RELATED [KEGG COMPOUND:]
synonym: "L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-L-galactose" RELATED [KEGG COMPOUND:]
synonym: "6-deoxy-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18287
is_a: CHEBI:48206

[Term]
id: CHEBI:42589
name: beta-L-fucose
alt_id: CHEBI:40605
alt_id: CHEBI:42585
def: "A L-fucopyranose that has formula C6H12O5." []
synonym: "beta-L-Fuc" RELATED [JCBN:]
synonym: "6-deoxy-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-L-FUCOSE" EXACT [PDBeChem:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-KGJVWPDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2181

[Term]
id: CHEBI:42548
name: alpha-L-fucopyranose
def: "An L-fucopyranose having alpha-configuration at the anomeric centre." []
synonym: "6-deoxy-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-L-FUCOSE" RELATED [PDBeChem:]
synonym: "alpha-L-Fuc" RELATED [JCBN:]
synonym: "alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucp" RELATED [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-SXUWKVJYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2181

[Term]
id: CHEBI:59272
name: 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp
def: "An amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose." []
synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-3-O-{4,6-dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannopyranosyl}-L-galactopyranose" RELATED [IUPAC:]
synonym: "4,6-dideoxy-2-O-Me-3-C-Me-4-(2'-methoxypropionamido)-L-manno-hexp-(1->3)-Fuc" RELATED [ChEBI:]
synonym: "C18H33NO10" RELATED FORMULA [ChEBI:]
synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8-,9?,10+,11-,12+,13-,14-,16?,17?,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXRMULXJDGUOQT-JKNYYXRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:2179
name: D-fucopyranose
def: "The six-membered ring form of D-fucose." []
synonym: "D-Fucose" RELATED [KEGG COMPOUND:]
synonym: "D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-SVZMEOIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28847
is_a: CHEBI:48206

[Term]
id: CHEBI:27442
name: beta-D-fucose
alt_id: CHEBI:10376
alt_id: CHEBI:22769
alt_id: CHEBI:42380
def: "A D-fucopyranose that has formula C6H12O5." []
synonym: "beta-D-Fuc" RELATED [JCBN:]
synonym: "beta-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Fucose" EXACT [KEGG COMPOUND:]
synonym: "BETA-D-FUCOSE" EXACT [PDBeChem:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2179

[Term]
id: CHEBI:42564
name: alpha-D-fucose
def: "A D-fucopyranose having alpha-configuration at its anomeric centre." []
synonym: "6-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Fuc" RELATED [JCBN:]
synonym: "alpha-D-Fucp" RELATED [ChEBI:]
synonym: "alpha-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-D-FUCOSE" EXACT [PDBeChem:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:2179

[Term]
id: CHEBI:28847
name: D-fucose
alt_id: CHEBI:20941
synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fuc" RELATED [JCBN:]
synonym: "6-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33984

[Term]
id: CHEBI:18287
name: L-fucose
alt_id: CHEBI:21293
alt_id: CHEBI:13102
def: "Any form of fucose having L configuration." []
synonym: "(-)-L-fucose" RELATED [ChemIDplus:]
synonym: "L-galactomethylose" RELATED [ChemIDplus:]
synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Fuc" RELATED [JCBN:]
synonym: "L-(-)-fucose" RELATED [ChemIDplus:]
synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-fucose" RELATED [ChemIDplus:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33984

[Term]
id: CHEBI:10368
name: digitalose
def: "A deoxygalactose that has formula C7H14O5." []
synonym: "6-deoxy-3-O-methyl-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Digitalopyranose" RELATED [KEGG COMPOUND:]
synonym: "Digitalose" EXACT [KEGG COMPOUND:]
synonym: "C7H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPQBLCRFUYGBHE-JRTVQGFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23622

[Term]
id: CHEBI:30980
name: D-diginose
def: "A deoxygalactose that has formula C7H14O4." []
synonym: "2,6-dideoxy-3-O-methyl-D-galactose" RELATED [ChEBI:]
synonym: "2,6-dideoxy-3-O-methyl-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-QYNIQEEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23622

[Term]
id: CHEBI:23623
name: deoxyglucose
def: "A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen." []
synonym: "deoxyglucose" EXACT [ChEBI:]
synonym: "deoxyglucoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:33980
name: quinovose
synonym: "6-deoxyglucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23623

[Term]
id: CHEBI:28140
name: D-quinovose
alt_id: CHEBI:20713
alt_id: CHEBI:2180
def: "A quinovose that has formula C6H12O5." []
synonym: "D-Qui" RELATED [JCBN:]
synonym: "6-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucomethylose" RELATED [KEGG COMPOUND:]
synonym: "D-Chinovose" RELATED [KEGG COMPOUND:]
synonym: "Isorhamnose" RELATED [KEGG COMPOUND:]
synonym: "Isorhodeose" RELATED [KEGG COMPOUND:]
synonym: "D-Quinovose" EXACT [KEGG COMPOUND:]
synonym: "D-Epifucose" RELATED [KEGG COMPOUND:]
synonym: "6-Deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33980

[Term]
id: CHEBI:42606
name: alpha-D-quinovopyranose
alt_id: CHEBI:42604
alt_id: CHEBI:10267
def: "A D-quinovose that has formula C6H12O5." []
synonym: "Quinovose" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Quinovopyranose" EXACT [KEGG COMPOUND:]
synonym: "6-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-DVKNGEFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28140

[Term]
id: CHEBI:32569
name: mycaminose
def: "A deoxyglucose that has formula C8H17NO4." []
synonym: "3,6-Dideoxy-3-(dimethylamino)-D-glucose" RELATED [ChemIDplus:]
synonym: "3,6-dideoxy-3-dimethylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mycaminose" EXACT [ChemIDplus:]
synonym: "C8H17NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJUPCLYLISRDRA-ULAWRXDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24271
is_a: CHEBI:23623

[Term]
id: CHEBI:60777
name: 3-deoxyglucosone
def: "A deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position." []
synonym: "3-deoxy-D-erythro-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-D-erythro-hexosulose" RELATED [ChemIDplus:]
synonym: "3-deoxy-2-ketoglucose" RELATED [ChEBI:]
synonym: "3-Deoxy-D-glucosone" RELATED [ChemIDplus:]
synonym: "3-deoxy-erythro-hexos-2-ulose" RELATED [ChEBI:]
synonym: "3-deoxy-D-erythro-hexulose" RELATED [ChEBI:]
synonym: "3-deoxy-D-fructose" RELATED [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGCHLOWZNKRZSN-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24965
is_a: CHEBI:23623

[Term]
id: CHEBI:23703
name: dideoxyhexose
synonym: "dideoxyhexose" EXACT [ChEBI:]
synonym: "dideoxyhexoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:27778
name: abequose
alt_id: CHEBI:22141
alt_id: CHEBI:2362
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "Abe" RELATED [JCBN:]
synonym: "3,6-deoxy-D-xylo-hexose" RELATED [ChEBI:]
synonym: "3-deoxy-D-fucose" RELATED [ChEBI:]
synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [ChEBI:]
synonym: "3,6-deoxy-D-galactose" RELATED [ChEBI:]
synonym: "3,6-Deoxy-D-xylo-hexose" RELATED [KEGG COMPOUND:]
synonym: "3-Deoxy-D-fucose" RELATED [KEGG COMPOUND:]
synonym: "3,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [JCBN:]
synonym: "Abequose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:59992
name: alpha-abequopyranose
def: "The alpha-anomer of the pyranose form of abequose." []
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Abe" RELATED [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYPWIZMAJMNPMJ-KAZBKCHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27778

[Term]
id: CHEBI:23360
name: colitose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "3,6-deoxy-L-galactose" RELATED [ChEBI:]
synonym: "3,6-dideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-ZLUOBGJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:33982
name: sarmentose
alt_id: CHEBI:33981
alt_id: CHEBI:21089
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "sarmentose" EXACT [JCBN:]
synonym: "2,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-sarmentose" RELATED [ChEBI:]
synonym: "C7H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-VQVTYTSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:30975
name: chalcose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "4,6-dideoxy-3-O-methyl-D-glucose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFQHDCDVJNGLLP-VQVTYTSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:32576
name: boivinose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "D-boivinose" RELATED [ChEBI:]
synonym: "2,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boivinose" EXACT [JCBN:]
synonym: "2,6-dideoxy-D-gulose" RELATED [JCBN:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWFRNGYBHLBCMB-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:30981
name: digitoxose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "2,6-Dideoxy-D-altrose" RELATED [ChemIDplus:]
synonym: "2,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Digitoxose" RELATED [ChemIDplus:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWFRNGYBHLBCMB-NGJCXOISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:31010
name: mycarose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "3-Epi-axenose" RELATED [ChemIDplus:]
synonym: "2,6-dideoxy-3-C-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYAQWANEOPJVEY-LYFYHCNISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:10423
name: oleandrose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "Oleandrose" EXACT [KEGG COMPOUND:]
synonym: "2,6-dideoxy-3-O-methyl-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dideoxy-3-O-methyl-arabino-hexose" RELATED [ChemIDplus:]
synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-ACZMJKKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:10366
name: D-cymarose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "Cymarose" RELATED [KEGG COMPOUND:]
synonym: "D-Cymarose" EXACT [KEGG COMPOUND:]
synonym: "2,6-dideoxy-3-O-methyl-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-DSYKOEDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:30944
name: ascarylose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "3,6-dideoxy-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-dideoxy-L-mannose" RELATED [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:29612
name: cladinose
def: "A dideoxyhexose that has formula C8H16O4." []
synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Cladinose" RELATED [KEGG COMPOUND:]
synonym: "Cladinose" EXACT [ChemIDplus:]
synonym: "C8H16O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJSDVNKVGFVAQU-BIIVOSGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:32572
name: pneumosamine
def: "An amino sugar that has formula C6H13NO4." []
synonym: "Pneumosamine" EXACT [JCBN:]
synonym: "2-amino-2,6-dideoxy-D-talose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTBYIQWZAVDRHA-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28963
is_a: CHEBI:23703

[Term]
id: CHEBI:59276
name: D-quinovosamine
def: "D-glucosamine deoxygenated at C-6." []
synonym: "2-amino-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Desoxy-D-glucosamine" RELATED [ChemIDplus:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVTGZVYLUHVBAJ-IVMDWMLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:59277
name: N-acetyl-D-quinovosamine
def: "D-Quinovosamine acetylated on the amino nitrogen." []
synonym: "2-Acetamido-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "D-QuiNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOCCAGJZGBCJME-ZQLGFOCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28009

[Term]
id: CHEBI:59278
name: 2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-N-acetyl-D-quinovosamine
def: "A disaccharide formed by an alpha1->3 glycosidic linkage between N-acetyl-L-galactosaminuronic acid and N-acetylquinovosamine." []
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:]
synonym: "2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:]
synonym: "L-GalNAcA(alpha1-3)D-QuiNAc" RELATED [JCBN:]
synonym: "(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-GalNAcA-(1->3)-D-QuiNAc" RELATED [JCBN:]
synonym: "C16H26N2O11" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7+,8-,9-,10+,11+,12-,13-,15?,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XYZHKJQHXUZGSK-PTCRCJAKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:32478
name: paratose
synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-PBXRRBTRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23703

[Term]
id: CHEBI:59993
name: alpha-paratopyranose
def: "The alpha-anomer of the pyranose form of paratose." []
synonym: "3,6-dideoxy-alpha-D-ribo-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYPWIZMAJMNPMJ-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32478

[Term]
id: CHEBI:33983
name: deoxymannose
synonym: "deoxymannoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:26546
name: rhamnose
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33983

[Term]
id: CHEBI:16935
name: L-rhamnofuranose
alt_id: CHEBI:13157
alt_id: CHEBI:6289
def: "A rhamnose that has formula C6H12O5." []
synonym: "6-deoxy-alpha-L-mannofuranose" RELATED [ChEBI:]
synonym: "L-Rhamnofuranose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2?,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFNUZVCFKQUDBJ-MIVSUZDFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26546

[Term]
id: CHEBI:62345
name: L-rhamnose
is_a: CHEBI:26546

[Term]
id: CHEBI:16055
name: aldehydo-L-rhamnose
alt_id: CHEBI:6292
alt_id: CHEBI:13160
alt_id: CHEBI:21378
alt_id: CHEBI:45427
def: "The L-enantiomer of rhamnose; occurs naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides." []
synonym: "L-Rha" RELATED [JCBN:]
synonym: "L-rhamnose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Mannomethylose" RELATED [KEGG COMPOUND:]
synonym: "6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "L-Rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-BXKVDMCESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62345

[Term]
id: CHEBI:62346
name: L-rhamnopyranose
def: "An L-rhamnose in cyclic pyranose form." []
synonym: "L-rhamnose" RELATED [ChEBI:]
synonym: "L-(+)-rhamnose" RELATED [ChEBI:]
synonym: "L-Rha" RELATED [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62345

[Term]
id: CHEBI:27907
name: alpha-L-rhamnopyranose
alt_id: CHEBI:45196
alt_id: CHEBI:45460
alt_id: CHEBI:10293
alt_id: CHEBI:22425
def: "An L-rhamnopyranose having alpha-configuration at the anomeric centre." []
synonym: "6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "alpha-L-Rha" RELATED [JCBN:]
synonym: "alpha-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-Mannomethylose" RELATED [KEGG COMPOUND:]
synonym: "alpha-L-Rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-HGVZOGFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62346

[Term]
id: CHEBI:27586
name: beta-L-rhamnopyranose
alt_id: CHEBI:10424
alt_id: CHEBI:22819
def: "The beta-anomer of L-rhamnopyranose." []
synonym: "beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-Mannomethylose" RELATED [KEGG COMPOUND:]
synonym: "beta-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:]
synonym: "beta-L-Rhamnose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-YJRYQGEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62346

[Term]
id: CHEBI:63150
name: D-rhamnose
def: "Any rhamnose having D-configuration." []
synonym: "D-rhamnoses" RELATED [ChEBI:]
is_a: CHEBI:26546

[Term]
id: CHEBI:28029
name: aldehydo-D-rhamnose
alt_id: CHEBI:21073
alt_id: CHEBI:4229
def: "The open-chain aldehyde form of D-rhamnose." []
synonym: "6-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-rhamnose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Rha" RELATED [JCBN:]
synonym: "D-Rhamnose" RELATED [KEGG COMPOUND:]
synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:]
synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63150

[Term]
id: CHEBI:63151
name: D-rhamnopyranose
def: "The pyranose ring form of D-rhamnose." []
synonym: "6-deoxy-D-mannopyranose" RELATED [IUPAC:]
synonym: "D-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-QTVWNMPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63150

[Term]
id: CHEBI:63152
name: alpha-D-rhamnose
def: "A D-rhamnopyranose having alpha-configuration at its anomeric centre." []
synonym: "D-Rhamnose" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-Rha" RELATED [ChEBI:]
synonym: "alpha-D-Rhap" RELATED [ChEBI:]
synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:]
synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-PQMKYFCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63151

[Term]
id: CHEBI:30983
name: evalose
def: "A deoxymannose that has formula C7H14O5." []
synonym: "6-deoxy-3-C-methyl-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWWDAEYRNORHRF-DBRKOABJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33983

[Term]
id: CHEBI:30943
name: tyvelose
def: "A deoxymannose that has formula C6H12O4." []
synonym: "3,6-dideoxy-D-arabino-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tyv" RELATED [JCBN:]
synonym: "3,6-dideoxy-D-mannose" RELATED [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33983

[Term]
id: CHEBI:59988
name: alpha-tyvelopyranose
def: "The alpha-anomer of the pyranose form of tyvelose." []
synonym: "alpha-Tyv" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tyvelose" RELATED [DrugBank:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYPWIZMAJMNPMJ-VANKVMQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30943

[Term]
id: CHEBI:32571
name: perosamine
def: "A deoxymannose that has formula C6H13NO4." []
synonym: "4-Amino-4,6-dideoxy-D-mannose" RELATED [ChemIDplus:]
synonym: "4-amino-4,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perosamine" EXACT [ChemIDplus:]
synonym: "C6H13NO4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UEHGPSGGFKLPTD-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33983
is_a: CHEBI:25166

[Term]
id: CHEBI:32570
name: mycosamine
def: "A mannosamine that has formula C6H13NO4." []
synonym: "3-Amino-3-desoxy-D-rhamnose" RELATED [ChemIDplus:]
synonym: "3-amino-3,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mycosamin" RELATED [ChemIDplus:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTSSDPFTHGBSDX-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25166
is_a: CHEBI:33983

[Term]
id: CHEBI:50143
name: deoxyallose
synonym: "deoxyallose" EXACT [ChEBI:]
synonym: "deoxyalloses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:29568
name: mycinose
def: "A deoxyallose that has formula C8H16O5." []
synonym: "6-Deoxy-2,3-di-O-methyl-D-allo-hexose" RELATED [KEGG COMPOUND:]
synonym: "D-Mycinose" RELATED [KEGG COMPOUND:]
synonym: "6-deoxy-2,3-di-O-methyl-D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGQQTJFIYNGSEU-CWKFCGSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50143

[Term]
id: CHEBI:50191
name: trideoxyhexose
synonym: "trideoxyhexose" EXACT [ChEBI:]
synonym: "trideoxyhexoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:32485
name: L-rhodinose
def: "A trideoxyhexose that has formula C6H12O3." []
synonym: "2,3,6-trideoxy-L-threo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5S)-4,5-dihydroxyhexanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-rhodinose" RELATED [ChEBI:]
synonym: "rhodinose" RELATED [JCBN:]
synonym: "2,3,6-tri-deoxy-L-threo-hexose" RELATED [ChEBI:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)CCC=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXIHHRIZGBRENI-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191

[Term]
id: CHEBI:32574
name: D-rhodosamine
def: "A trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent." []
synonym: "D-Rhodosamine" EXACT [ChemIDplus:]
synonym: "2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose" RELATED [ChemIDplus:]
synonym: "2,3,6-trideoxy-3-dimethylamino-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO3" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMUYJHSRMOORHK-PRJMDXOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:60926

[Term]
id: CHEBI:30941
name: amicetose
def: "A trideoxyhexose that has formula C6H12O3." []
synonym: "Amicetose" EXACT [ChemIDplus:]
synonym: "2,3,6-Trideoxy-D-erythro-hexose" RELATED [ChemIDplus:]
synonym: "2,3,6-trideoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXIHHRIZGBRENI-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191

[Term]
id: CHEBI:32538
name: bacillosamine
def: "A glucosamine that has formula C6H14N2O3." []
synonym: "2,4-diamino-2,4,6-trideoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOKKJQVOZSYEJM-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24271
is_a: CHEBI:50191

[Term]
id: CHEBI:32539
name: daunosamine
def: "A trideoxyhexose that has formula C6H13NO3." []
synonym: "3-Amino-2,3,6-trideoxy-L-lyxo-hexose" RELATED [ChemIDplus:]
synonym: "3-amino-2,3,6-trideoxy-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPJRFCZKZXBUNI-HCWXCVPCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:24586

[Term]
id: CHEBI:30984
name: evernitrose
def: "A trideoxyhexose that has formula C8H15NO5." []
synonym: "2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHIGNXGXYIRVBL-FXQIFTODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191

[Term]
id: CHEBI:32543
name: kansosamine
def: "A trideoxyhexose that has formula C8H17NO4." []
synonym: "4-amino-4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" RELATED [JCBN:]
synonym: "C8H17NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYVWNADPXPVZPS-XAMCCFCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:28963

[Term]
id: CHEBI:32537
name: acosamine
def: "A trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6." []
synonym: "3-Amino-2,3,6-trideoxy-L-arabino-hexose" RELATED [ChemIDplus:]
synonym: "3-amino-2,3,6-trideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPJRFCZKZXBUNI-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:60926

[Term]
id: CHEBI:61759
name: 2-acetamido-4-amino-2,4,6-trideoxy-D-galactose
def: "A trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position." []
synonym: "2-acetamido-4-amino-2,4,6-trideoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c1-3-5(9)7(12)6(8(13)14-3)10-4(2)11/h3,5-8,12-13H,9H2,1-2H3,(H,10,11)/t3-,5+,6-,7+,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISOLGZVBSWHFJY-XLBMPYLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:28963

[Term]
id: CHEBI:63283
name: 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose
def: "An amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups." []
synonym: "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose" RELATED [IUPAC:]
synonym: "2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose" EXACT [UniProt:]
synonym: "2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18N2O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRXWTRNYICXMBF-SGZWNVLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28963
is_a: CHEBI:50191

[Term]
id: CHEBI:50463
name: deoxygulose
synonym: "deoxygulose" EXACT [ChEBI:]
synonym: "deoxyguloses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:32575
name: L-arcanose
def: "A deoxygulose that has formula C8H16O4." []
synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJSDVNKVGFVAQU-XLPZGREQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50463

[Term]
id: CHEBI:50530
name: tetradeoxyhexose
synonym: "tetradeoxyhexose" EXACT [ChEBI:]
synonym: "tetradeoxyhexoses" RELATED [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:32541
name: forosamine
def: "A tetradeoxyhexose that has formula C8H17NO2." []
synonym: "4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose" RELATED [ChemIDplus:]
synonym: "Forosamine" EXACT [ChemIDplus:]
synonym: "2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZGAAHDUAFVZSS-SFYZADRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50530
is_a: CHEBI:24586

[Term]
id: CHEBI:32573
name: purpurosamine C
def: "A tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6." []
synonym: "Purpurosamine C" EXACT [JCBN:]
synonym: "2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKZCTFCTOCLUJR-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50530
is_a: CHEBI:60926

[Term]
id: CHEBI:33918
name: aldoheptose
def: "A heptose with a (potential) aldehyde group at one end." []
synonym: "aldoheptose" EXACT [ChEBI:]
synonym: "aldoheptoses" RELATED [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:33905

[Term]
id: CHEBI:42976
name: L-glycero-alpha-D-manno-heptopyranose
def: "An aldoheptose that has formula C7H14O7." []
synonym: "L-GLYCERO-D-MANNO-HEPTOPYRANOSE" RELATED [PDBeChem:]
synonym: "Glc-man-hepp" RELATED [ChemIDplus:]
synonym: "L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWQRWREUZVRGI-QQABCQGCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33918

[Term]
id: CHEBI:49376
name: D-glycero-alpha-D-manno-heptopyranose
def: "The D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region." []
synonym: "D-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGWQRWREUZVRGI-QTNLNCNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33918

[Term]
id: CHEBI:33919
name: aldooctose
def: "An octose with a (potential) aldehyde group at one end." []
synonym: "aldooctose" EXACT [ChEBI:]
synonym: "aldooctoses" RELATED [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:25656

[Term]
id: CHEBI:37811
name: D-threo-L-galacto-octose
def: "An aldooctose that has formula C8H16O8." []
synonym: "D-threo-L-galacto-octose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEPAXLPHESYSJU-LVTNRUAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33919

[Term]
id: CHEBI:24978
name: ketose
def: "Ketonic parent sugars (polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms) and their intramolecular hemiacetals. The oxo group is usually at C-2." []
synonym: "ketoses" RELATED [ChEBI:]
synonym: "ketose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33949
name: ketoheptose
alt_id: CHEBI:24525
alt_id: CHEBI:24969
def: "A heptose with a (potential) ketone group at the 2-position." []
synonym: "ketoheptoses" RELATED [ChEBI:]
synonym: "ketoheptose" EXACT [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:33905

[Term]
id: CHEBI:28657
name: alpha-D-manno-heptulopyranose
alt_id: CHEBI:22402
alt_id: CHEBI:10259
def: "A ketoheptose that has formula C7H14O7." []
synonym: "alpha-D-manno-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Mannoheptulopyranose" RELATED [KEGG COMPOUND:]
synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAIWUXASLYEWLM-VEIUFWFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33949

[Term]
id: CHEBI:16802
name: sedoheptulose
alt_id: CHEBI:15071
alt_id: CHEBI:9080
alt_id: CHEBI:20903
alt_id: CHEBI:26622
def: "A ketoheptose that has formula C7H14O7." []
synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Altro-2-heptulose" RELATED [ChemIDplus:]
synonym: "D-sedoheptulose" RELATED [IUBMB:]
synonym: "Volemulose" RELATED [KEGG COMPOUND:]
synonym: "Sedoheptulose" EXACT [KEGG COMPOUND:]
synonym: "altro-Heptulose" RELATED [KEGG COMPOUND:]
synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSNZZMHEPUFJNZ-SHUUEZRQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33949

[Term]
id: CHEBI:27520
name: beta-D-sedoheptulopyranose
alt_id: CHEBI:10411
alt_id: CHEBI:22813
def: "A sedoheptulose that has formula C7H14O7." []
synonym: "beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Sedoheptulopyranose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Sedoheptulose" RELATED [KEGG COMPOUND:]
synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAIWUXASLYEWLM-BNWJMWRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16802

[Term]
id: CHEBI:32488
name: sedoheptulosan
def: "An anhydro sugar that has formula C7H12O6." []
synonym: "2,7-anhydro-beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "sedoheptulosan" EXACT [JCBN:]
synonym: "C7H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKUQBELMWYQKKJ-BNWJMWRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22558

[Term]
id: CHEBI:24973
name: ketohexose
def: "Any hexose containing a single ketone group." []
synonym: "ketohexose" EXACT [ChEBI:]
synonym: "ketohexoses" RELATED [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:18133

[Term]
id: CHEBI:27453
name: 3-keto-beta-D-galactose
alt_id: CHEBI:20095
alt_id: CHEBI:1566
def: "A ketohexose that has formula C6H10O6." []
synonym: "beta-D-xylo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Keto-beta-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APIQNBNBIICCON-FKMSRSAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24973

[Term]
id: CHEBI:24965
name: deoxyketohexose
def: "Any ketohexose having at least one hydroxy group replaced by hydrogen." []
synonym: "ketodeoxyhexose" RELATED [ChEBI:]
synonym: "deoxyketohexose" EXACT [ChEBI:]
synonym: "deoxyketohexoses" RELATED [ChEBI:]
synonym: "ketodeoxyhexoses" RELATED [ChEBI:]
is_a: CHEBI:24973
is_a: CHEBI:23639

[Term]
id: CHEBI:17617
name: L-fuculose
alt_id: CHEBI:6219
alt_id: CHEBI:13103
alt_id: CHEBI:21295
alt_id: CHEBI:58208
def: "A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen." []
synonym: "6-deoxy-L-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-lyxo-hex-2-ulose" RELATED [IUPAC:]
synonym: "L-fuculose" EXACT [UniProt:]
synonym: "L-Fuculose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZNPNKJXABGCRC-LFRDXLMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24965

[Term]
id: CHEBI:17897
name: L-rhamnulose
alt_id: CHEBI:13161
alt_id: CHEBI:58316
alt_id: CHEBI:6293
alt_id: CHEBI:21380
def: "A deoxyketohexose consisting of L-sorbose lacking the 6-hydroxy group." []
synonym: "6-deoxy-L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-rhamnulose" EXACT [UniProt:]
synonym: "6-deoxy-L-xylo-hex-2-ulose" RELATED [IUPAC:]
synonym: "L-Rhamnulose" EXACT [KEGG COMPOUND:]
synonym: "L-rhamnulose" EXACT [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24965

[Term]
id: CHEBI:41987
name: 3-deoxy-3-methyl-beta-D-fructofuranose
is_a: CHEBI:24965

[Term]
id: CHEBI:43759
name: 6-deoxy-beta-L-fructofuranose
is_a: CHEBI:24965

[Term]
id: CHEBI:50071
name: ascopyrone P
def: "A 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6." []
synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "APP" RELATED [ChEBI:]
synonym: "(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one" RELATED [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1CC(=O)C(O)=CO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24965
is_a: CHEBI:22557
relationship: is_conjugate_acid_of CHEBI:58807

[Term]
id: CHEBI:30999
name: levoglucosenone
def: "A deoxyketohexose that has formula C6H6O3." []
synonym: "(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one" RELATED [ChemIDplus:]
synonym: "(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O3" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1C=C[C@H]2CO[C@@H]1O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HITOXZPZGPXYHY-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557
is_a: CHEBI:24965

[Term]
id: CHEBI:32577
name: isolevoglucosenone
def: "A deoxyketohexose that has formula C6H6O3." []
synonym: "(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isolevoglucosenone" EXACT [JCBN:]
synonym: "C6H6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=C[C@@H]2OC[C@H]1O2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCOGJKFAVXDKBI-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557
is_a: CHEBI:24965

[Term]
id: CHEBI:33950
name: psicoses
is_a: CHEBI:24973

[Term]
id: CHEBI:33951
name: psicose
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33950

[Term]
id: CHEBI:27605
name: D-psicose
alt_id: CHEBI:4227
alt_id: CHEBI:21071
def: "A psicose that has formula C6H12O6." []
synonym: "D-Psicose" EXACT [ChemIDplus:]
synonym: "D-Psi" RELATED [JCBN:]
synonym: "D-psicose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "D-ribo-2-Ketohexulose" RELATED [KEGG COMPOUND:]
synonym: "D-ribo-2-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "D-Psicose" EXACT [KEGG COMPOUND:]
synonym: "D-Altrulose" RELATED [KEGG COMPOUND:]
synonym: "D-Pseudofructose" RELATED [KEGG COMPOUND:]
synonym: "D-Allulose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PUFIMZNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33951

[Term]
id: CHEBI:33952
name: sorboses
is_a: CHEBI:24973

[Term]
id: CHEBI:27922
name: sorbose
alt_id: CHEBI:9203
alt_id: CHEBI:26727
synonym: "xylo-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "Sorbose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33952

[Term]
id: CHEBI:48679
name: sorbopyranose
is_a: CHEBI:27922

[Term]
id: CHEBI:48674
name: D-sorbopyranose
def: "A sorbopyranose that has formula C6H12O6." []
synonym: "D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-IANNHFEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17317
is_a: CHEBI:48679

[Term]
id: CHEBI:48677
name: alpha-D-sorbopyranose
def: "A D-sorbopyranose that has formula C6H12O6." []
synonym: "alpha-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48674

[Term]
id: CHEBI:48678
name: beta-D-sorbopyranose
def: "A D-sorbopyranose that has formula C6H12O6." []
synonym: "beta-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48674

[Term]
id: CHEBI:48649
name: L-sorbopyranose
alt_id: CHEBI:6306
alt_id: CHEBI:48644
def: "A sorbopyranose that has formula C6H12O6." []
synonym: "L-Sorbose" RELATED [KEGG COMPOUND:]
synonym: "L-xylo-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48679
is_a: CHEBI:17266

[Term]
id: CHEBI:10295
name: alpha-L-sorbopyranose
def: "A L-sorbopyranose that has formula C6H12O6." []
synonym: "alpha-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Sorbopyranose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48649

[Term]
id: CHEBI:48645
name: beta-L-sorbopyranose
def: "A L-sorbopyranose that has formula C6H12O6." []
synonym: "beta-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48649

[Term]
id: CHEBI:48680
name: sorbofuranose
is_a: CHEBI:27922

[Term]
id: CHEBI:48646
name: L-sorbofuranose
def: "A sorbofuranose that has formula C6H12O6." []
synonym: "L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-AMVSKUEXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17266
is_a: CHEBI:48680

[Term]
id: CHEBI:48647
name: alpha-L-sorbofuranose
def: "A L-sorbofuranose that has formula C6H12O6." []
synonym: "alpha-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-BGPJRJDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48646

[Term]
id: CHEBI:48648
name: beta-L-sorbofuranose
def: "A L-sorbofuranose that has formula C6H12O6." []
synonym: "beta-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-FSIIMWSLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48646

[Term]
id: CHEBI:48670
name: D-sorbofuranose
def: "A sorbofuranose that has formula C6H12O6." []
synonym: "D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-IANNHFEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17317
is_a: CHEBI:48680

[Term]
id: CHEBI:48672
name: alpha-D-sorbofuranose
def: "A D-sorbofuranose that has formula C6H12O6." []
synonym: "alpha-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-MOJAZDJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48670

[Term]
id: CHEBI:48673
name: beta-D-sorbofuranose
def: "A D-sorbofuranose that has formula C6H12O6." []
synonym: "beta-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-JGWLITMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48670

[Term]
id: CHEBI:17317
name: D-sorbose
alt_id: CHEBI:4248
alt_id: CHEBI:21094
def: "A sorbose that has formula C6H12O6." []
synonym: "D-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sor" RELATED [JCBN:]
synonym: "D-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xylo-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "D-Sorbose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27922

[Term]
id: CHEBI:13022
name: keto-D-sorbose
def: "A D-sorbose that has formula C6H12O6." []
synonym: "keto-D-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:]
synonym: "D-sorbose" RELATED [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17317

[Term]
id: CHEBI:17266
name: L-sorbose
alt_id: CHEBI:21395
def: "A sorbose that has formula C6H12O6." []
synonym: "L-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Sor" RELATED [JCBN:]
synonym: "L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27922

[Term]
id: CHEBI:13172
name: keto-L-sorbose
def: "A L-sorbose that has formula C6H12O6." []
synonym: "keto-L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17266

[Term]
id: CHEBI:33953
name: tagatoses
is_a: CHEBI:24973

[Term]
id: CHEBI:33954
name: tagatose
synonym: "C6H12O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33953

[Term]
id: CHEBI:16443
name: D-tagatose
alt_id: CHEBI:13023
alt_id: CHEBI:21095
synonym: "D-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tag" RELATED [JCBN:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33954

[Term]
id: CHEBI:49088
name: D-tagatofuranose
def: "A D-tagatose that has formula C6H12O6." []
synonym: "D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16443

[Term]
id: CHEBI:49089
name: beta-D-tagatofuranose
def: "A D-tagatofuranose that has formula C6H12O6." []
synonym: "beta-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49088

[Term]
id: CHEBI:49090
name: alpha-D-tagatofuranose
def: "A D-tagatofuranose that has formula C6H12O6." []
synonym: "alpha-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-VANKVMQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49088

[Term]
id: CHEBI:47693
name: keto-D-tagatose
def: "A tagatose that has formula C6H12O6." []
synonym: "(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tagatose" RELATED [PDBeChem:]
synonym: "keto-D-tagatose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33954
is_a: CHEBI:16443

[Term]
id: CHEBI:4249
name: D-tagatopyranose
def: "A D-tagatose that has formula C6H12O6." []
synonym: "D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tagatose" RELATED [KEGG COMPOUND:]
synonym: "lyxo-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-OEXCPVAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16443

[Term]
id: CHEBI:49091
name: alpha-D-tagatopyranose
def: "A D-tagatopyranose that has formula C6H12O6." []
synonym: "alpha-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-VANKVMQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4249

[Term]
id: CHEBI:49092
name: beta-D-tagatopyranose
def: "A D-tagatopyranose that has formula C6H12O6." []
synonym: "beta-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-DPYQTVNSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:4249

[Term]
id: CHEBI:37462
name: L-tagatose
is_a: CHEBI:33954

[Term]
id: CHEBI:28757
name: fructose
alt_id: CHEBI:24104
alt_id: CHEBI:5172
alt_id: CHEBI:24110
synonym: "Fruktose" RELATED [ChEBI:]
synonym: "fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fruchtzucker" RELATED [ChEBI:]
synonym: "Fru" RELATED [JCBN:]
synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "Fructose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24973

[Term]
id: CHEBI:15824
name: D-fructose
alt_id: CHEBI:4118
alt_id: CHEBI:12923
alt_id: CHEBI:20929
synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Laevulose" RELATED [ChEBI:]
synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fru" RELATED [JCBN:]
synonym: "Levulose" RELATED [KEGG COMPOUND:]
synonym: "Fruit sugar" RELATED [KEGG COMPOUND:]
synonym: "D-arabino-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28757

[Term]
id: CHEBI:17011
name: 5-dehydro-D-fructose
alt_id: CHEBI:20563
alt_id: CHEBI:2050
alt_id: CHEBI:12119
def: "A hexose obtained by selective dehydration at the 5-position of D-fructose." []
synonym: "D-threo-hexo-2,5-diulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-2,5-Hexodiulose" RELATED [ChemIDplus:]
synonym: "5-keto-D-fructose" RELATED [ChEBI:]
synonym: "5-Ketofructose" RELATED [ChemIDplus:]
synonym: "5-dehydro-D-fructose" EXACT [ChEBI:]
synonym: "5-Dehydro-D-fructose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AWQIYVPBMVSGCL-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18133

[Term]
id: CHEBI:37721
name: D-fructofuranose
def: "A fructofuranose that has formula C6H12O6." []
synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-VRPWFDPXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15824
is_a: CHEBI:37722

[Term]
id: CHEBI:37720
name: alpha-D-fructofuranose
def: "A D-fructofuranose that has formula C6H12O6." []
synonym: "alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37721

[Term]
id: CHEBI:28645
name: beta-D-fructofuranose
alt_id: CHEBI:22766
alt_id: CHEBI:10373
alt_id: CHEBI:42560
def: "A D-fructofuranose that has formula C6H12O6." []
synonym: "beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Levulose" RELATED [KEGG COMPOUND:]
synonym: "beta-Fruit sugar" RELATED [KEGG COMPOUND:]
synonym: "beta-D-arabino-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Fructose" RELATED [KEGG COMPOUND:]
synonym: "FRUCTOSE" RELATED [PDBeChem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37721

[Term]
id: CHEBI:48095
name: keto-D-fructose
alt_id: CHEBI:4119
alt_id: CHEBI:47424
def: "A keto-fructose that has formula C6H12O6." []
synonym: "D-Fructose" RELATED [KEGG COMPOUND:]
synonym: "keto-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-fructose" RELATED [ChemIDplus:]
synonym: "D-(-)-levulose" RELATED [ChemIDplus:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-UYFOZJQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37723
is_a: CHEBI:15824

[Term]
id: CHEBI:28120
name: L-fructose
alt_id: CHEBI:21290
alt_id: CHEBI:6216
synonym: "L-arabino-hexulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Fru" RELATED [JCBN:]
synonym: "L-Fructose" EXACT [KEGG COMPOUND:]
synonym: "L-arabino-Hexulose" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28757

[Term]
id: CHEBI:37724
name: keto-L-fructose
def: "A keto-fructose that has formula C6H12O6." []
synonym: "keto-L-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-FUTKDDECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28120
is_a: CHEBI:37723

[Term]
id: CHEBI:37725
name: L-fructofuranose
def: "A fructofuranose that has formula C6H12O6." []
synonym: "L-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-NSHGFSBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28120
is_a: CHEBI:37722

[Term]
id: CHEBI:43703
name: beta-L-fructofuranose
alt_id: CHEBI:43698
alt_id: CHEBI:37726
def: "A L-fructofuranose that has formula C6H12O6." []
synonym: "BETA-L-FRUCTO-FURANOSE" RELATED [PDBeChem:]
synonym: "beta-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-AZGQCCRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37725

[Term]
id: CHEBI:37727
name: alpha-L-fructofuranose
def: "A L-fructofuranose that has formula C6H12O6." []
synonym: "alpha-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37725

[Term]
id: CHEBI:37715
name: L-fructopyranose
def: "A fructopyranose that has formula C6H12O6." []
synonym: "L-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-NSHGFSBMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28614
is_a: CHEBI:28120

[Term]
id: CHEBI:37728
name: alpha-L-fructopyranose
def: "A L-fructopyranose that has formula C6H12O6." []
synonym: "alpha-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-UNTFVMJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37715

[Term]
id: CHEBI:37729
name: beta-L-fructopyranose
def: "A L-fructopyranose that has formula C6H12O6." []
synonym: "beta-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-AZGQCCRYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37715

[Term]
id: CHEBI:28614
name: fructopyranose
alt_id: CHEBI:24107
alt_id: CHEBI:5176
synonym: "fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose(pyranose)" RELATED [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28757

[Term]
id: CHEBI:37722
name: fructofuranose
synonym: "fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28757

[Term]
id: CHEBI:37723
name: keto-fructose
synonym: "keto-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:28757

[Term]
id: CHEBI:24975
name: ketooctose
def: "A ketooctose is a ketone-containing octose." []
synonym: "ketooctose" EXACT [ChEBI:]
synonym: "ketooctoses" RELATED [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:25656

[Term]
id: CHEBI:24977
name: ketopentose
def: "A pentose having a single ketone group at the 2-position." []
synonym: "ketopentose" EXACT [ChEBI:]
synonym: "ketopentoses" RELATED [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:25901

[Term]
id: CHEBI:33956
name: ribuloses
is_a: CHEBI:24977

[Term]
id: CHEBI:28721
name: ribulose
alt_id: CHEBI:26570
alt_id: CHEBI:8850
synonym: "ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ribulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:33956

[Term]
id: CHEBI:17173
name: D-ribulose
alt_id: CHEBI:4241
alt_id: CHEBI:13016
alt_id: CHEBI:21086
def: "A ribulose that has formula C5H10O5." []
synonym: "D-erythro-Pent-2-ulose" RELATED [ChemIDplus:]
synonym: "D-Rul" RELATED [JCBN:]
synonym: "D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribulose" EXACT [KEGG COMPOUND:]
synonym: "D-Arabinulose" RELATED [KEGG COMPOUND:]
synonym: "D-Arabinoketose" RELATED [KEGG COMPOUND:]
synonym: "D-erythro-2-Pentulose" RELATED [KEGG COMPOUND:]
synonym: "D-Riboketose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28721

[Term]
id: CHEBI:28552
name: alpha-D-ribulose
alt_id: CHEBI:10271
alt_id: CHEBI:22414
def: "A D-ribulose that has formula C5H10O5." []
synonym: "alpha-D-erythro-pent-2-ulofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Ribulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@]1(O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQXVFWRQNMEDEE-WDCZJNDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17173

[Term]
id: CHEBI:16880
name: L-ribulose
alt_id: CHEBI:21382
alt_id: CHEBI:6295
alt_id: CHEBI:13163
def: "A ribulose that has formula C5H10O5." []
synonym: "L-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Rul" RELATED [JCBN:]
synonym: "L-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinulose" RELATED [KEGG COMPOUND:]
synonym: "L-erythro-Pentulose" RELATED [KEGG COMPOUND:]
synonym: "L-Arabinoketose" RELATED [KEGG COMPOUND:]
synonym: "L-Riboketose" RELATED [KEGG COMPOUND:]
synonym: "L-Ribulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-UCORVYFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28721

[Term]
id: CHEBI:33957
name: xyluloses
is_a: CHEBI:24977

[Term]
id: CHEBI:27353
name: xylulose
synonym: "threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33957

[Term]
id: CHEBI:17140
name: D-xylulose
alt_id: CHEBI:4268
alt_id: CHEBI:13035
alt_id: CHEBI:21120
alt_id: CHEBI:46514
def: "A xylulose that has formula C5H10O5." []
synonym: "D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xul" RELATED [JCBN:]
synonym: "D-xylulose" EXACT [IUPAC:]
synonym: "D-threo-Pentulose" RELATED [KEGG COMPOUND:]
synonym: "D-Lyxulose" RELATED [KEGG COMPOUND:]
synonym: "D-Xylulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27353

[Term]
id: CHEBI:28354
name: 1-deoxy-D-xylulose
alt_id: CHEBI:621
alt_id: CHEBI:19038
def: "A deoxypentose that has formula C5H10O4." []
synonym: "1-deoxy-D-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Deoxy-D-xylulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGUZJYCAXLYZEE-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23635

[Term]
id: CHEBI:17399
name: L-xylulose
alt_id: CHEBI:6326
alt_id: CHEBI:13190
alt_id: CHEBI:21425
def: "A xylulose that has formula C5H10O5." []
synonym: "L-threo-pent-2-ulose" RELATED [IUPAC:]
synonym: "L-xylulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xul" RELATED [JCBN:]
synonym: "L-Xylulose" EXACT [KEGG COMPOUND:]
synonym: "L-Lyxulose" RELATED [KEGG COMPOUND:]
synonym: "L-threo-Pentulose" RELATED [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27353

[Term]
id: CHEBI:24981
name: ketotetrose
def: "A tetrose having a single ketone group at the 2-position." []
synonym: "ketotetrose" EXACT [ChEBI:]
synonym: "ketotetroses" RELATED [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:26938

[Term]
id: CHEBI:23958
name: erythrulose
def: "A ketotetrose that has formula C4H8O4." []
synonym: "erythrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24981

[Term]
id: CHEBI:16023
name: D-erythrulose
alt_id: CHEBI:4115
alt_id: CHEBI:20928
alt_id: CHEBI:12922
def: "An erythrulose that has formula C4H8O4." []
synonym: "(3R)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Erythrulose" EXACT [KEGG COMPOUND:]
synonym: "D-glycero-Tetrulose" RELATED [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23958

[Term]
id: CHEBI:27913
name: L-erythrulose
alt_id: CHEBI:6214
alt_id: CHEBI:21289
def: "An erythrulose that has formula C4H8O4." []
synonym: "L-erythrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glycero-Tetrulose" RELATED [KEGG COMPOUND:]
synonym: "L-Erythrulose" EXACT [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23958

[Term]
id: CHEBI:24982
name: ketotriose
def: "Any ketone-containing triose." []
synonym: "ketotriose" EXACT [ChEBI:]
synonym: "ketotrioses" RELATED [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:27137

[Term]
id: CHEBI:25656
name: octose
def: "An eight-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldooctose) or a ketone group at position 2 (ketooctose)." []
synonym: "octose" EXACT [ChEBI:]
synonym: "octoses" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:25901
name: pentose
def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." []
synonym: "pentoses" RELATED [ChEBI:]
synonym: "pentose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33925
name: ketoaldopentose
synonym: "ketoaldopentoses" RELATED [ChEBI:]
synonym: "ketoaldopentose" EXACT [ChEBI:]
is_a: CHEBI:33920
is_a: CHEBI:25901

[Term]
id: CHEBI:46673
name: D-arabinosone
def: "A ketoaldopentose that has formula C5H8O5." []
synonym: "Arabinosone" RELATED [ChemIDplus:]
synonym: "d-Arabinosone" EXACT [ChemIDplus:]
synonym: "D-erythro-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribosone" RELATED [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDSAQEDKJUSZPS-UHNVWZDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33925

[Term]
id: CHEBI:60786
name: 2-keto-xylose
def: "A ketoaldopentose comprising xylose with the keto group at the 2-position." []
synonym: "xylosones" RELATED [ChEBI:]
synonym: "threo-pentos-2-ulose" RELATED [ChEBI:]
synonym: "xylosone" RELATED [ChEBI:]
is_a: CHEBI:33925

[Term]
id: CHEBI:60785
name: 2-keto-L-xylose
def: "A 2-keto-xylose having L-threo configuration; a degradation product of L-ascorbic acid." []
synonym: "L-threo-2-pentosulose" RELATED [ChEBI:]
synonym: "(3R,4S)-3,4,5-trihydroxy-2-oxopentanal" RELATED [ChEBI:]
synonym: "L-xylosone" RELATED [ChEBI:]
synonym: "L-lyxosone" RELATED [ChEBI:]
synonym: "L-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDSAQEDKJUSZPS-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60786

[Term]
id: CHEBI:46675
name: 2-keto-D-xylose
def: "A 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid." []
synonym: "(3S,4R)-3,4,5-trihydroxy-2-oxopentanal" RELATED [ChEBI:]
synonym: "Threo-pentos-2-ulose" RELATED [ChemIDplus:]
synonym: "D-xylosone" RELATED [ChEBI:]
synonym: "2-dehydro-D-xylose" RELATED [ChEBI:]
synonym: "D-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxosone" RELATED [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDSAQEDKJUSZPS-RFZPGFLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60786

[Term]
id: CHEBI:26938
name: tetrose
synonym: "tetroses" RELATED [ChEBI:]
synonym: "tetrose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:16689
name: D-apiose
alt_id: CHEBI:12911
alt_id: CHEBI:4099
alt_id: CHEBI:20908
alt_id: CHEBI:57860
def: "A tetrose that has formula C5H10O5." []
synonym: "D-Api" RELATED [JCBN:]
synonym: "Apiose" RELATED [ChemIDplus:]
synonym: "D-apiose" EXACT [UniProt:]
synonym: "3-C-Hydroxymethyltetrose" RELATED [ChemIDplus:]
synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Apiose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)(CO)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVGPOAXYRRIZMM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26938

[Term]
id: CHEBI:27672
name: beta-D-apiose
alt_id: CHEBI:10367
alt_id: CHEBI:22761
def: "A D-apiose that has formula C5H10O5." []
synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Apiose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@]1(O)CO[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASNHGEVAWNWCRQ-VPENINKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16689

[Term]
id: CHEBI:33924
name: ketoaldotetrose
synonym: "ketoaldotetrose" EXACT [ChEBI:]
synonym: "ketoaldotetroses" RELATED [ChEBI:]
is_a: CHEBI:33920
is_a: CHEBI:26938

[Term]
id: CHEBI:46669
name: L-threosone
def: "A ketoaldotetrose that has formula C4H6O4." []
synonym: "(S)-3,4-dihydroxy-2-oxobutyraldehyde" RELATED [ChEBI:]
synonym: "(3S)-3,4-dihydroxy-2-oxobutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)C(=O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIWGRQHMGMSMQJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33924

[Term]
id: CHEBI:27137
name: triose
def: "A monosaccharide containing three carbon atoms, which is important in respiration. Only two trioses occur naturally: the aldotriose glyceraldehyde and the ketotriose dihydroxyacetone." []
synonym: "triose" EXACT [ChEBI:]
synonym: "trioses" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33923
name: ketoaldotriose
synonym: "ketoaldotrioses" RELATED [ChEBI:]
synonym: "ketoaldotriose" EXACT [ChEBI:]
is_a: CHEBI:33920
is_a: CHEBI:27137

[Term]
id: CHEBI:18133
name: hexose
alt_id: CHEBI:14399
alt_id: CHEBI:24590
alt_id: CHEBI:5709
def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." []
synonym: "hexoses" RELATED [ChEBI:]
synonym: "hexose" EXACT [UniProt:]
synonym: "Hexose" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35381

[Term]
id: CHEBI:4194
name: D-hexose
def: "A hexose that has formula C6H12O6." []
synonym: "D-Hexose" EXACT [KEGG COMPOUND:]
synonym: "D-hexose" EXACT [UniProt:]
synonym: "D-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-hexoses" RELATED [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1OC(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18133

[Term]
id: CHEBI:33921
name: ketoaldohexose
synonym: "ketoaldohexoses" RELATED [ChEBI:]
synonym: "ketoaldohexose" EXACT [ChEBI:]
is_a: CHEBI:33920
is_a: CHEBI:18133

[Term]
id: CHEBI:48664
name: xylo-hexos-2-ulose
synonym: "rel-(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:]
synonym: "sorbosone" RELATED [ChemIDplus:]
synonym: "xylo-hexosulose" RELATED [ChemIDplus:]
synonym: "xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:48657
name: L-xylo-hexos-2-ulose
def: "A xylo-hexos-2-ulose that has formula C6H10O6." []
synonym: "2-dehydro-L-gulose" RELATED [IUBMB:]
synonym: "L-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:]
synonym: "L-sorbosone" RELATED [IUBMB:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48664

[Term]
id: CHEBI:48666
name: D-xylo-hexos-2-ulose
def: "A xylo-hexos-2-ulose that has formula C6H10O6." []
synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:]
synonym: "D-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-SRQIZXRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48664

[Term]
id: CHEBI:52417
name: D-glucosone
def: "A ketoaldohexose that has formula C6H10O6." []
synonym: "2-Ketoglucose" RELATED [ChemIDplus:]
synonym: "D-arabino-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:55396
name: 2-dehydropyranose
def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 2-position." []
synonym: "2-dehydropyranoses" RELATED [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:16609
name: 2-dehydro-D-glucopyranose
alt_id: CHEBI:11560
alt_id: CHEBI:1068
alt_id: CHEBI:19541
def: "The 2-dehydro derivative of D-glucose." []
synonym: "D-arabino-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "2-dehydro-D-glucose" RELATED [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYWIDDXZIOQEQU-SVXWRWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55396

[Term]
id: CHEBI:55499
name: 2-dehydro-D-galactopyranose
def: "The 2-dehydro derivative of D-galactose." []
synonym: "2-dehydro-D-galactose" RELATED [ChEBI:]
synonym: "D-lyxo-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYWIDDXZIOQEQU-XDJBDKDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55396

[Term]
id: CHEBI:55400
name: 3-dehydropyranose
def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 3-position." []
synonym: "3-dehydropyranoses" RELATED [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:55402
name: 3-dehydro-D-glucose
def: "The 3-dehydro derivative of D-glucose." []
synonym: "D-ribo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=APIQNBNBIICCON-KCLVSGOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55400

[Term]
id: CHEBI:55432
name: 2,3-didehydropyranose
def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 2- and 3-positions." []
synonym: "2,3-didehydropyranoses" RELATED [ChEBI:]
synonym: "C5O3R6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:55433
name: 2,3-didehydro-D-glucose
def: "The 2,3-didehydro derivative of D-glucose." []
synonym: "D-erythro-hexopyranose-2,3-diulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,6-8,11H,1H2/t2-,3-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HWTWYYQIKNSYOA-BBUMDICESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55432

[Term]
id: CHEBI:55462
name: 3,4-didehydropyranose
def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 3- and 4-positions." []
synonym: "3,4-didehydropyranoses" RELATED [ChEBI:]
synonym: "C5O3R6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33921

[Term]
id: CHEBI:55463
name: 3,4-didehydro-D-glucose
def: "The 3,4-didehydro derivative of D-glucose." []
synonym: "D-erythro-hexopyranose-3,4-diulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2,5-7,10-11H,1H2/t2-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RGABAAMYLIYGDU-OBHZEMDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55462

[Term]
id: CHEBI:33905
name: heptose
def: "A seven-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldoheptose) or a ketone group at position 2 (ketoheptose)." []
synonym: "heptose" EXACT [ChEBI:]
synonym: "heptoses" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33920
name: ketoaldose
def: "Monosaccharides which contain both an aldehydic and a ketonic carbonyl group in equilibrium with intramolecular hemiacetal forms." []
synonym: "ketoaldose" EXACT [ChEBI:]
synonym: "aldoketoses" RELATED [ChEBI:]
synonym: "aldosuloses" RELATED [ChEBI:]
synonym: "ketoaldoses" RELATED [ChEBI:]
synonym: "aldosulose" RELATED [ChEBI:]
synonym: "aldoketose" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:22558
name: anhydro sugar
def: "Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative." []
synonym: "anhydro sugars" RELATED [ChEBI:]
synonym: "anhydro sugar" EXACT [ChEBI:]
synonym: "anhydrosugars" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:22557
name: anhydrohexose
def: "Any anhydro sugar formally arising by elimination of water from two hydroxy groups of a single molecule of a hexose or hexose derivative." []
synonym: "anhydrohexoses" RELATED [ChEBI:]
synonym: "anhydro hexoses" RELATED [ChEBI:]
synonym: "anhydrohexose" EXACT [ChEBI:]
synonym: "anhydro hexose" RELATED [ChEBI:]
is_a: CHEBI:22558

[Term]
id: CHEBI:16715
name: 1,5-anhydro-D-fructose
alt_id: CHEBI:18942
alt_id: CHEBI:11175
alt_id: CHEBI:549
def: "An anhydrohexose that has formula C6H10O5." []
synonym: "1,5-anhydro-D-threo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-anhydro-D-fructose" EXACT [ChEBI:]
synonym: "1,5-Anhydro-D-fructose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OCC1OCC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4?,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCLOLUFOLJIQDC-YSLANXFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557

[Term]
id: CHEBI:30997
name: levoglucosan
def: "An anhydrohexose that has formula C6H10O5." []
synonym: "1,6-anhydro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leucoglucosan" RELATED [ChemIDplus:]
synonym: "1,6-Anhydro-beta-D-glucose" RELATED [ChemIDplus:]
synonym: "1,6-Anhydro-beta-glucopyranose" RELATED [ChemIDplus:]
synonym: "C6H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TWNIBLMWSKIRAT-VFUOTHLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22557

[Term]
id: CHEBI:63139
name: D-galactal
synonym: "OC[C@H]1OC=C[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YVECGMZCTULTIS-HSUXUTPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63140
is_a: CHEBI:22557

[Term]
id: CHEBI:63140
name: glycal
def: "A cyclic enol ether derivative of a sugar having a double bond specifically between carbon atoms 1 and 2 in the ring." []
synonym: "glycals" RELATED [ChEBI:]
is_a: CHEBI:47985
is_a: CHEBI:22558

[Term]
id: CHEBI:33922
name: sugar anhydride
def: "Cyclic products of condensation of two monosaccharide molecules with the elimination of two molecules of water." []
synonym: "sugar anhydride" EXACT [ChEBI:]
synonym: "sugar anhydrides" RELATED [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:17618
name: bis-D-fructose 2',1:2,1'-dianhydride
alt_id: CHEBI:22895
alt_id: CHEBI:3123
alt_id: CHEBI:13915
def: "A sugar anhydride that has formula C12H20O10." []
synonym: "Di-D-fructose 1,2'-2,1' dianhydride" RELATED [ChemIDplus:]
synonym: "Difructose anhydride I" RELATED [KEGG COMPOUND:]
synonym: "Bis-D-fructose 2',1:2,1'-dianhydride" EXACT [KEGG COMPOUND:]
synonym: "C12H20O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@]2(CO[C@@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKOQIDXJOZQKIG-IYDDCBTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33922

[Term]
id: CHEBI:4117
name: bis-alpha-D-fructofuranose 1,2':2,3'-dianhydride
is_a: CHEBI:33922

[Term]
id: CHEBI:33926
name: dialdose
def: "Monosaccharides containing two (potential) aldehydic carbonyl groups." []
synonym: "dialdoses" RELATED [ChEBI:]
synonym: "dialdose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:16222
name: D-galacto-hexodialdose
alt_id: CHEBI:12930
alt_id: CHEBI:4131
alt_id: CHEBI:20945
alt_id: CHEBI:57686
def: "A dialdose that has formula C6H10O6." []
synonym: "D-galacto-hexodialdose" EXACT [UniProt:]
synonym: "D-galacto-Hexodialdose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYPPEYAOCURAAE-GUCUJZIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33926

[Term]
id: CHEBI:36233
name: disaccharide
alt_id: CHEBI:4654
alt_id: CHEBI:23844
def: "A compound in which two monosaccharides are joined by a glycosidic bond." []
synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "disacaridos" RELATED [IUPAC:]
synonym: "disacarido" RELATED [ChEBI:]
synonym: "Disacharid" RELATED [ChEBI:]
synonym: "Disaccharid" RELATED [ChEBI:]
synonym: "Disaccharide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:16646
is_a: CHEBI:50699

[Term]
id: CHEBI:16358
name: (R)-vicianin
alt_id: CHEBI:356
alt_id: CHEBI:11013
alt_id: CHEBI:18708
def: "A disaccharide that has formula C19H25NO10." []
synonym: "(2R)-[beta-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Vicianin" EXACT [KEGG COMPOUND:]
synonym: "(R)-vicianin" EXACT [ChEBI:]
synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYYCJNDALLBNEG-HTSYZHAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:36233

[Term]
id: CHEBI:55333
name: glycosylrhamnose
def: "A disaccharide having rhamnose at the reducing end with a glycosyl residue attached at an unspecified position via a glycosidic bond." []
synonym: "glycosylrhamnoses" RELATED [ChEBI:]
synonym: "glycosyl rhamnose" RELATED [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:55332
name: beta-D-galactosyl-(1->4)-L-rhamnose
def: "A glycosylrhamnose having a galactosyl residue attached to rhamnose via a beta-(1->4)-linkage." []
synonym: "4-O-beta-D-galactopyranosyl-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFLUXFSSKVKHEL-OAAPHKSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:59371
name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose
def: "A glycosylrhamnose consisting of alpha-L-rhamnopyranose having a 4-O-acetyl-2,3-di-O-methyl-alpha-L-galactopyranosyl residue attached at the 3-position." []
synonym: "3-O-(4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "3-O-(4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranosyl)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp-(1->3)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "Acetyl-GPL-2 terminal disaccharide" RELATED [ChEBI:]
synonym: "C16H28O10" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QFMCJDANIUEKGZ-DPZNFSIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:59641
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "A disaccharide consisting of two L-rhamnopyranose units joined by an alpha-(1->2)-linkage." []
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGZDMFLDPIGJEV-RTCVGBHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:59500
name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap
def: "An amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBQZBZNKLLIOSH-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:55333

[Term]
id: CHEBI:61741
name: beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
def: "An amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-8(18)11(21)12(13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBSFYYMNAQRGMM-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:55333

[Term]
id: CHEBI:61785
name: 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnose
def: "A glycosylrhamnose consisting of alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl residue attached at the 3-position." []
synonym: "2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "3-O-(2,3,4-tri-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-3-O-(6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl)-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C15H28O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O9/c1-6-8(16)11(9(17)14(18)22-6)24-15-13(21-5)12(20-4)10(19-3)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9+,10+,11+,12+,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXVQQCHCOKSZAH-PQDVBKLVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:61806
name: alpha-D-Glcp-(1->3)-alpha-L-Rhap
def: "A glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position." []
synonym: "3-O-alpha-D-glucopyranosyl-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "(Glc)1 (LRha)1" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-3-O-alpha-D-glucopyranosyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOVCLNNAYZUHEK-VUXNLZLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:62068
name: alpha-D-Rhap-(1->3)-alpha-D-Rhap
def: "A glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position." []
synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-3-O-(6-deoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rha-(1-3)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "3-O-(alpha-D-rhamnopyranosyl)-alpha-D-rhamnopyranose" RELATED [ChEBI:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-3-5(13)7(15)8(16)12(20-3)21-10-6(14)4(2)19-11(18)9(10)17/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQHWROCHCWOEOA-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:55333

[Term]
id: CHEBI:55406
name: beta-D-apiofuranosyl-(1->6)-D-glucopyranose
def: "A disaccharide compound comprising a D-apiofuranosyl residue joined to D-glucopyranose via a beta-1,6-linkage." []
synonym: "6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->6)-beta-D-glucopyranoe" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRAAUGYJHQVNBA-SMALESJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59280
name: alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose
def: "A disaccharide consisting of alpha-L-rhamnose and alpha-D-galactose linked via a 1->2 glycosidic bond." []
synonym: "2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Rhap-(1->2)-alpha-D-Galp" RELATED [JCBN:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSRVRBXGIRFARR-QASCNTAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:47218
name: alpha-Kdo-(2->4)-alpha-Kdo
def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage." []
synonym: "3-Dodo" RELATED [ChemIDplus:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "Kdo2" RELATED [ChEBI:]
synonym: "3-Deoxyoctulosonic acid disaccharide" RELATED [ChemIDplus:]
synonym: "3-Deoxy-D-manno-octulosonic acid disaccharide" RELATED [ChemIDplus:]
synonym: "(Kdo)2" RELATED [KEGG GLYCAN:]
synonym: "3-Deoxyoctulosonic acid-(alpha-2-4)-3-deoxyoctulosonic acid" RELATED [ChemIDplus:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRIXLBAWSGGPTF-NNZUOWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59291
name: alpha-Kdo-(2->8)-alpha-Kdo
def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage." []
synonym: "alpha-D-Kdo-(2->8)-alpha-D-Kdo" RELATED [ChEBI:]
synonym: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "(Kdo)2" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O15/c17-3-7(20)11-10(23)6(19)2-16(31-11,14(26)27)29-4-8(21)12-9(22)5(18)1-15(28,30-12)13(24)25/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSEWYZAGVUQKLQ-NNZUOWEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59344
name: alpha-D-Ko-(2->4)-alpha-D-Kdo
def: "A disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; forming part of the core structure of bacterial lipopolysaccharides." []
synonym: "Ko(2-4)Kdo" RELATED [ChEBI:]
synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-4-O-D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "Ko-(2->4)-Kdo" RELATED [ChEBI:]
synonym: "alpha-Ko-(2->4)-alpha-Kdo" RELATED [ChEBI:]
synonym: "C16H26O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OZSDTCNDYACQHT-BDRJEAPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59347
name: alpha-D-Kdo-(2->4)-alpha-D-Ko
def: "A disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; found in core structure of bacterial lipopolysaccharides." []
synonym: "Kdo(2->4)Ko" RELATED [ChEBI:]
synonym: "4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo(2-4)Ko" RELATED [ChEBI:]
synonym: "C16H26O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUFBUVNSKCQBDP-XWYUPUFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59366
name: glycosylfucose
is_a: CHEBI:36233

[Term]
id: CHEBI:59365
name: 4-O-methyl-alpha-L-Rhap-(1->4)-2-O-methyl-alpha-L-Fucp
def: "A disaccharide consisting of 2-O-methyl-alpha-L-fucopyranose having a 4-O-methyl-alpha-L-rhamnopyranosyl residue attached at the 4-position." []
synonym: "alpha-L-Rhap4Me-(1->4)-alpha-L-Fucp2Me" RELATED [JCBN:]
synonym: "4-O-(4-O-methyl-alpha-L-rhamnopyranosyl)-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-4-O-(6-deoxy-4-O-methyl-alpha-L-mannopyranosyl)-2-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-methyl-alpha-L-Rha-(1->4)-2-O-methyl-alpha-L-Fuc" RELATED [ChEBI:]
synonym: "GPL-4 terminal disaccharide" RELATED [ChEBI:]
synonym: "C14H26O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O9/c1-5-10(19-3)7(15)8(16)14(22-5)23-11-6(2)21-13(18)12(20-4)9(11)17/h5-18H,1-4H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBSDZLHHISPQFD-BRPGEPNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59444
name: 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose
def: "A disaccharide consisting of 4-O-acetyl-2-O-methyl-alpha-L-fucose having a 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexosyl residue attached at the 3-position." []
synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:]
synonym: "4-O-acetyl-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-fucopyranose" RELATED [IUPAC:]
synonym: "4-O-acetyl-6-deoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:]
synonym: "C16H28O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O9/c1-7-12(20-4)10(18)6-11(22-7)25-14-13(24-9(3)17)8(2)23-16(19)15(14)21-5/h7-8,10-16,18-19H,6H2,1-5H3/t7-,8+,10-,11-,12-,13-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMGBHLOWPDPUEJ-VTZKQNJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59465
name: beta-D-Glup3,6Me2-(1->4)-alpha-L-Rhap2,3-Me2
def: "A disaccharide consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-dimethyl-alpha-D-arabino-hexosyl residue attached at the 4-position." []
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "Mycobacterium leprae PGL-1 outer disaccharide" RELATED [ChEBI:]
synonym: "C16H30O10" RELATED FORMULA [ChEBI:]
synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30O10/c1-7-11(13(22-4)14(23-5)15(19)24-7)26-16-10(18)12(21-3)9(17)8(25-16)6-20-2/h7-19H,6H2,1-5H3/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKQSBMMRFRSVRB-MOCMKUFQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59470
name: alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me
def: "A disaccharide consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position." []
synonym: "2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "Mycobacterium leprae PGL-1 inner disaccharide" RELATED [ChEBI:]
synonym: "6-deoxy-2-O-(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C15H28O9" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H28O9/c1-6-8(16)10(19-3)12(14(18)22-6)24-15-13(21-5)11(20-4)9(17)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPABGRBZXZVGRX-ACTSOFCJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59486
name: beta-D-Glcp-(1->4)-L-alpha-D-Hepp
def: "A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose." []
synonym: "beta-D-Glc-(1->4)-L-alpha-D-Hep" RELATED [ChEBI:]
synonym: "4-O-beta-D-glucopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->4)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glc-Hep" RELATED [ChEBI:]
synonym: "C13H24O12" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O12/c14-1-3(16)10-11(7(19)8(20)12(22)24-10)25-13-9(21)6(18)5(17)4(2-15)23-13/h3-22H,1-2H2/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOVMZLJVKAQOLN-QTUPBYHYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59488
name: L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp
def: "A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by an alpha-(1->3)-linkage." []
synonym: "L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose" RELATED [ChEBI:]
synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:]
synonym: "Hep-Hep" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:]
synonym: "C14H26O13" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXCLGNHLZMTTQJ-ZOULSWATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:59575
name: 3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose
def: "A disaccharide consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope." []
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-di-O-methyl-beta-D-Glcp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "3,6-di-O-methyl-beta-D-Glc-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "3,6-di-O-methyl-beta-D-glucosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "C14H26O10" RELATED FORMULA [ChEBI:]
synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O10/c1-5-11(8(16)9(17)13(19)22-5)24-14-10(18)12(21-3)7(15)6(23-14)4-20-2/h5-19H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11-,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCBHCOIGSRUNDB-XGLXEIPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:60213
name: beta-D-Gal-(1->3)-D-Ara
def: "A disaccharide consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position." []
synonym: "beta-D-Galp-(1->3)-D-Arap" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-D-arabinose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-beta-D-galactopyranosyl-D-arabinopyranose" RELATED [IUPAC:]
synonym: "C11H20O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSXQXHMPBBNYRD-VGRCRPPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:60346
name: alpha-Kdo-(2->8)-alpha-Kdo-OAll
def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre." []
synonym: "allyl 3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:]
synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VESXMBVWQITJIA-XRXFFOJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:60347
name: alpha-Kdo-(2->4)-alpha-Kdo-OAll
def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre." []
synonym: "alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:]
synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "allyl 3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "C19H30O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)5-11(13(26)15(33-18)10(24)7-21)32-19(17(29)30)4-8(22)12(25)14(34-19)9(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCISNAXPTBLTKI-XRXFFOJZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:60375
name: alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo
def: "A disaccharide consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage." []
synonym: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Kdo-(2->8)-alpha-D-7-O-Me-Kdo" RELATED [ChEBI:]
synonym: "C17H28O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H28O15/c1-29-9(13-11(23)6(19)2-16(28,31-13)14(24)25)5-30-17(15(26)27)3-7(20)10(22)12(32-17)8(21)4-18/h6-13,18-23,28H,2-5H2,1H3,(H,24,25)(H,26,27)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URILQKUPXBTKEH-PZTVSPKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:60806
name: gentobiose
def: "A disaccharide consisting of two glucose units in a beta-(1->6) glycosidic linkage, found in some plant glycosides." []
synonym: "beta-D-glucopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->6)-D-Glcp" RELATED [ChEBI:]
synonym: "beta-D-glucosyl-(1->6)-D-glucose" RELATED [ChEBI:]
synonym: "amygdalose" RELATED [ChEBI:]
synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [ChEBI:]
synonym: "D-Glc(beta1->6)D-Glc" RELATED [ChEBI:]
synonym: "beta-D-Glc-(1->6)-D-Glc" RELATED [JCBN:]
synonym: "6-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-CQUJWQHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:61569
name: alpha-3,4-dehydro-3,4,5-trideoxy-Kdo-(2->8)-alpha-Kdo
def: "A disaccharide comprising an alpha-3,4-dehydro-3,4,5-trideoxy-Kdo residue joined via a (2->8)-linkage to 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo)" []
synonym: "3-deoxy-8-O-(3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H24O13" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H24O13/c17-5-8(19)10-2-1-3-16(28-10,14(24)25)27-6-9(20)12-11(21)7(18)4-15(26,29-12)13(22)23/h1,3,7-12,17-21,26H,2,4-6H2,(H,22,23)(H,24,25)/t7-,8-,9-,10+,11-,12-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJZTXGRNTZNXRB-KVJNCLLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:61571
name: alpha-Kdo-(2->4)-alpha-Kdo-CH2OH
def: "A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo-CH2OH) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl (Kdo) residue attached at the 4-position." []
synonym: "alpha-Kdo-(2->4)-alpha-Kdo-OH" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo-(2->4)-alpha-Kdo-C1red" RELATED [ChEBI:]
synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranose" RELATED [IUPAC:]
synonym: "C16H28O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-16(30-12,14(25)26)28-9-2-15(27,5-19)29-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTXLJYLECXZCGC-VSHXQWHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:61716
name: alpha-Kdo-CH2OH-(2->4)-alpha-Kdo
def: "A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position." []
synonym: "alpha-KdoC1red-(2->4)-alpha-Kdo" RELATED [ChEBI:]
synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28O14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](CO)(C[C@@H](O)[C@H]1O)O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-15(5-19,29-12)28-9-2-16(27,14(25)26)30-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPWKDSPGIAMLLJ-VSHXQWHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:62050
name: 6-O-(trans-feruloyl)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose
def: "A disaccharide consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end." []
synonym: "4-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-[6-O-(trans-feruloyl)-beta-D-galactopyranosyl]-(1->4)-D-galactopyranose" RELATED [ChEBI:]
synonym: "Gal2F" RELATED [ChEBI:]
synonym: "C22H30O14" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)24)3-5-14(25)33-8-13-15(26)16(27)19(30)22(35-13)36-20-12(7-23)34-21(31)18(29)17(20)28/h2-6,12-13,15-24,26-31H,7-8H2,1H3/b5-3+/t12-,13-,15+,16+,17-,18-,19-,20+,21?,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BMFJVMSODSNMGN-FMEUVLPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:62149
name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp4Me
def: "A disaccharide consisting of a 2-O-methylfucosyl residue joined by an alpha-(1->2)-linkage to a 4-O-methyl-beta-D-galactose." []
synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(6-deoxy-2-O-methyl-alpha-L-galactopyranosyl)-4-O-methyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "2-O-Me-alpha-L-Fucp-(1-2)-4-O-Me-beta-D-Galp" RELATED [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:27082
name: trehalose
def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." []
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-MFAKQEFJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407
is_a: CHEBI:36233
is_a: CHEBI:35436

[Term]
id: CHEBI:16551
name: alpha,alpha-trehalose
alt_id: CHEBI:22365
alt_id: CHEBI:15251
alt_id: CHEBI:10202
alt_id: CHEBI:12284
alt_id: CHEBI:12287
alt_id: CHEBI:12281
alt_id: CHEBI:46211
def: "A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon." []
synonym: "D-(+)-trehalose" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-trehalose" RELATED [NIST Chemistry WebBook:]
synonym: "mycose" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-D-Trehalose" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergot sugar" RELATED [NIST Chemistry WebBook:]
synonym: "alpha,alpha-Trehalose" EXACT [KEGG COMPOUND:]
synonym: "Trehalose" RELATED [KEGG COMPOUND:]
synonym: "alpha,alpha'-Trehalose" RELATED [KEGG COMPOUND:]
synonym: "TREHALOSE" RELATED [PDBeChem:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22390
is_a: CHEBI:27082

[Term]
id: CHEBI:39244
name: alpha,beta-trehalose
def: "A trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration." []
synonym: "alpha-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-BTLHAWITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27082
is_a: CHEBI:22390
is_a: CHEBI:22798

[Term]
id: CHEBI:39245
name: beta,beta-trehalose
def: "A trehalose in which both glucose residues have beta-configuration at the anomeric carbon." []
synonym: "beta-D-glucopyranosyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-NCFXGAEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27082
is_a: CHEBI:22798

[Term]
id: CHEBI:63025
name: alpha-D-Gal-(1->4)-beta-D-Gal-OEt
def: "A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position." []
synonym: "ethyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha1-4Galbeta-OEt" RELATED [ChEBI:]
synonym: "ethyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-OEt" RELATED [ChEBI:]
synonym: "ethyl alpha-D-galactosyl-(1->4)-beta-D-galactoside" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-OEt" RELATED [ChEBI:]
synonym: "C14H26O11" RELATED FORMULA [ChEBI:]
synonym: "CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTBPXDPDLAKMMM-AGMWUUFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:36233

[Term]
id: CHEBI:24405
name: glycosylglucose
synonym: "glycosylglucoses" RELATED [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:28784
name: primeverose
alt_id: CHEBI:20687
alt_id: CHEBI:2224
def: "A glycosylglucose that has formula C11H20O10." []
synonym: "6-O-beta-D-xylopyranosyl-D-glucose" RELATED [JCBN:]
synonym: "beta-D-Xylp-(1->6)-D-Glc" RELATED [JCBN:]
synonym: "6-O-beta-D-Xylopyranosyl-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "Primeverose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-xylopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOPPYWGGTZVUFP-DLWPFLMGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:27522
name: rutinose
alt_id: CHEBI:8924
alt_id: CHEBI:26586
def: "A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose." []
synonym: "rutinose" EXACT [UniProt:]
synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "6-O-alpha-L-rhamnopyranosyl-D-glucose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose" RELATED [IUPAC:]
synonym: "Rutinose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVVGHDNPYGTYIT-BNXXONSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:17057
name: cellobiose
alt_id: CHEBI:3522
alt_id: CHEBI:13952
alt_id: CHEBI:23061
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "4-beta-D-glucopyranosyl-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cellobiose" RELATED [ChemIDplus:]
synonym: "D-glucosyl-beta-(1-4)-D-glucose" RELATED [ChemIDplus:]
synonym: "4-(beta-D-glucosido)-D-glucose" RELATED [ChemIDplus:]
synonym: "4-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "cellose" RELATED [ChemIDplus:]
synonym: "D-(+)-cellobiose" RELATED [ChemIDplus:]
synonym: "Cellobiose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Glucopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-CUHNMECISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:28676
name: alpha-cellobiose
alt_id: CHEBI:22448
alt_id: CHEBI:10218
synonym: "4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Cellobiose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-MFRLZQSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17057

[Term]
id: CHEBI:36217
name: beta-cellobiose
alt_id: CHEBI:35462
alt_id: CHEBI:41353
alt_id: CHEBI:10358
alt_id: CHEBI:22836
synonym: "4-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "CELLOBIOSE" RELATED [PDBeChem:]
synonym: "beta-Cellobiose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QRZGKKJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17057

[Term]
id: CHEBI:28053
name: melibiose
alt_id: CHEBI:25182
alt_id: CHEBI:6733
alt_id: CHEBI:60170
alt_id: CHEBI:20943
def: "A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose." []
synonym: "6-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)1 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Gal-(1->6)-D-Glc" RELATED [ChEBI:]
synonym: "D-Melibiose" RELATED [ChemIDplus:]
synonym: "alpha-D-galactosyl-(1->6)-D-glucose" RELATED [ChEBI:]
synonym: "Gal-alpha(1,6)Glc" RELATED [ChEBI:]
synonym: "Melibiose" EXACT [KEGG COMPOUND:]
synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->6)-D-Glcp" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-ABXHMFFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:61827
name: beta-melibiose
def: "A melibiose that has beta-configuration at the anomeric hydroxy group." []
synonym: "Gal-alpha1-6-Glc-beta" RELATED [ChEBI:]
synonym: "O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "6-O-alpha-D-galactopyranosyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->6)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-ZZFZYMBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28053

[Term]
id: CHEBI:17306
name: maltose
alt_id: CHEBI:25144
alt_id: CHEBI:14568
alt_id: CHEBI:6668
def: "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage." []
synonym: "D-(+)-maltose" RELATED [ChemIDplus:]
synonym: "Cextromaltose" RELATED [NIST Chemistry WebBook:]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST Chemistry WebBook:]
synonym: "D-maltose" RELATED [NIST Chemistry WebBook:]
synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST Chemistry WebBook:]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST Chemistry WebBook:]
synonym: "Malzzucker" RELATED [ChEBI:]
synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC:]
synonym: "maltobiose" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-malt sugar" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltose" EXACT [KEGG COMPOUND:]
synonym: "Malt sugar" RELATED [KEGG COMPOUND:]
synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-PICCSMPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:13714
name: 1-O-acetylmaltose
def: "An O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent." []
synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "C14H24O12" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-DURRTVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52782

[Term]
id: CHEBI:2411
name: 1-O-acetyl-alpha-maltose
def: "A 1-O-acetylmaltose that has formula C14H24O12." []
synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl-maltose" RELATED [KEGG COMPOUND:]
synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "C14H24O12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-SASNSOKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13714

[Term]
id: CHEBI:15352
name: 1-O-acetyl-beta-maltose
alt_id: CHEBI:22196
synonym: "1-O-acetyl-beta-maltose" EXACT [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-FDVDPPCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:13714

[Term]
id: CHEBI:18167
name: alpha-maltose
alt_id: CHEBI:22463
alt_id: CHEBI:10300
alt_id: CHEBI:43893
alt_id: CHEBI:12340
def: "A maltose that has formula C12H22O11." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:]
synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-Maltose" EXACT [KEGG COMPOUND:]
synonym: "alpha-Malt sugar" RELATED [KEGG COMPOUND:]
synonym: "MALTOSE" RELATED [PDBeChem:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-ASMJPISFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17306

[Term]
id: CHEBI:18147
name: beta-maltose
alt_id: CHEBI:12396
alt_id: CHEBI:10431
alt_id: CHEBI:22848
def: "A maltose that has formula C12H22O11." []
synonym: "4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-beta-D-Glcp" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Maltose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QUYVBRFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17306

[Term]
id: CHEBI:28066
name: gentiobiose
alt_id: CHEBI:24214
alt_id: CHEBI:5318
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:]
synonym: "beta-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gentiobiose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-CQUJWQHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:28189
name: isomaltose
alt_id: CHEBI:6026
alt_id: CHEBI:24901
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "6-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isomaltose" EXACT [KEGG COMPOUND:]
synonym: "Brachiose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYRXSINWFIIFAE-YJOKQAJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:18411
name: laminarabiose
alt_id: CHEBI:6363
alt_id: CHEBI:11747
def: "A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position." []
synonym: "beta-D-Glup-(1->3)-D-Glu" RELATED [JCBN:]
synonym: "3-O-(beta-D-Glucopyranosyl)-D-glucose" RELATED [ChemIDplus:]
synonym: "beta-D-Glc-(1->3)-D-Glc" RELATED [ChEBI:]
synonym: "Laminarabiose" EXACT [ChemIDplus:]
synonym: "beta-D-glucosyl-(1->3)-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->3)-D-Glcp" RELATED [ChEBI:]
synonym: "betaGlcbeta(1-3)Glc" RELATED [ChEBI:]
synonym: "Laminaribiose" RELATED [ChemIDplus:]
synonym: "Laminaribiose" RELATED [KEGG COMPOUND:]
synonym: "Laminariaceae" RELATED [KEGG COMPOUND:]
synonym: "3-beta-D-Glucosyl-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-LCOYTZNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:61110
name: alpha-D-Glcp-(1->3)-beta-D-Glcp
def: "A laminarabiose having beta-configuration at the reducing end anomeric centre." []
synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "3-O-alpha-D-glucosyl-beta-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-beta-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl-(1->3)-beta-D-glucose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-TZFDJWQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18411

[Term]
id: CHEBI:17716
name: lactose
alt_id: CHEBI:27755
alt_id: CHEBI:22460
alt_id: CHEBI:25005
alt_id: CHEBI:14497
alt_id: CHEBI:22760
alt_id: CHEBI:10296
alt_id: CHEBI:10380
alt_id: CHEBI:613009
def: "A disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." []
synonym: "(Gal)1 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "Lac" RELATED [JCBN:]
synonym: "milk sugar" RELATED [NIST Chemistry WebBook:]
synonym: "Milchzucker" RELATED [ChEBI:]
synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST Chemistry WebBook:]
synonym: "Laktose" RELATED [ChEBI:]
synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-lactose" RELATED [NIST Chemistry WebBook:]
synonym: "Laktobiose" RELATED [ChEBI:]
synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC:]
synonym: "D-lactose" RELATED [ChemIDplus:]
synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC:]
synonym: "beta-Gal1,4-Glc" RELATED [ChEBI:]
synonym: "lactobiose" RELATED [NIST Chemistry WebBook:]
synonym: "Galbeta1-4-Glc" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QKKXKWKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:55481
name: lactobionic acid
def: "A disaccharide formed between beta-D-galactose and D-gluconic acid." []
synonym: "4-(beta-D-Galactosido)-D-gluconic acid" RELATED [ChemIDplus:]
synonym: "4-O-beta-D-galactopyranosyl-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O12" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYTUSYBCFIZPBE-AMTLMPIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:36219
name: alpha-lactose
alt_id: CHEBI:43627
alt_id: CHEBI:6353
alt_id: CHEBI:35461
def: "The alpha-anomer of lactose." []
synonym: "4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:]
synonym: "LACTOSE" RELATED [PDBeChem:]
synonym: "Lactose" RELATED [KEGG COMPOUND:]
synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "Milk sugar" RELATED [KEGG COMPOUND:]
synonym: "Anhydrous lactose" RELATED [KEGG COMPOUND:]
synonym: "alpha-Lactose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-XLOQQCSPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17716

[Term]
id: CHEBI:36218
name: beta-lactose
alt_id: CHEBI:22846
alt_id: CHEBI:43665
alt_id: CHEBI:10428
alt_id: CHEBI:35463
def: "The beta-anomer of lactose." []
synonym: "4-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [NIST Chemistry WebBook:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [IUPAC:]
synonym: "LACTOSE" RELATED [PDBeChem:]
synonym: "beta-Lactose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Lactose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-DCSYEGIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:17716

[Term]
id: CHEBI:610092
name: beta-D-Gal-(1->4)-beta-D-Glc-OMe
alt_id: CHEBI:42032
def: "A methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position." []
synonym: "methyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-beta-D-lactoside" RELATED [ChemIDplus:]
synonym: "Methyl lactoside" RELATED [ChemIDplus:]
synonym: "methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "Methyl-beta-lactoside" RELATED [ChemIDplus:]
synonym: "beta-D-Galp-(1->4)-beta-D-Glcp-OMe" RELATED [ChEBI:]
synonym: "C13H24O11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNIYFZSHCGBPP-ABBMIVAOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:36229
name: allolactose
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "beta-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->6)-D-Glcp" RELATED [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "allolactose" EXACT [ChemIDplus:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-VDGMBKLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:36230
name: beta-allolactose
def: "An allolactose that has formula C12H22O11." []
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->6)-beta-D-Glcp" RELATED [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-VHBGUFLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36229

[Term]
id: CHEBI:36231
name: alpha-allolactose
def: "An allolactose that has formula C12H22O11." []
synonym: "6-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->6)-alpha-D-Glcp" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-HPMVBDDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36229

[Term]
id: CHEBI:7570
name: nigerose
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "Sakebiose" RELATED [KEGG COMPOUND:]
synonym: "3-O-alpha-D-glucopyranosyl-D-glucose" RELATED [IUPAC:]
synonym: "Nigerose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-glucopyranosyl-(1->3)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glup-(1->3)-D-Glu" RELATED [JCBN:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGEHCIVVZVBCLE-NIKVEEOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:16405
name: 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose
alt_id: CHEBI:12199
alt_id: CHEBI:2219
def: "A glycosylglucose that has formula C11H20O10." []
synonym: "beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Primeverose" RELATED [KEGG COMPOUND:]
synonym: "6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNRIDLOTGRNML-IGQSMMPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:16177
name: vicianose
alt_id: CHEBI:27286
alt_id: CHEBI:9975
alt_id: CHEBI:15308
def: "A glycosylglucose that has formula C11H20O10." []
synonym: "alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-alpha-L-arabinopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "Vicianose" EXACT [KEGG COMPOUND:]
synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYNRIDLOTGRNML-ULAALWPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:1230
name: sophorose
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "Sophorose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:]
synonym: "2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZDOWFGHCNHPQD-VNNZMYODSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:33020
name: kojibiose
alt_id: CHEBI:58653
alt_id: CHEBI:30995
alt_id: CHEBI:11480
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "kojibiose" EXACT [UniProt:]
synonym: "2-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:]
synonym: "2-O-alpha-D-Glucopyranosyl-D-glucose" RELATED [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZDOWFGHCNHPQD-OQPGPFOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:60563
name: D-alpha-D-Hepp-(1->6)-beta-D-Glcp
def: "A glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665." []
synonym: "D-alpha-D-Hep-(1->6)-beta-D-Glc" RELATED [ChEBI:]
synonym: "D-glycero-alpha-D-manno-heptosyl-(1->6)-beta-D-glucose" RELATED [ChEBI:]
synonym: "6-O-D-glycero-alpha-D-manno-heptopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H24O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O12/c14-1-3(15)11-8(19)7(18)10(21)13(25-11)23-2-4-5(16)6(17)9(20)12(22)24-4/h3-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11-,12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIJSCBWJYZFUTI-SEWDUDBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:61606
name: alpha-L-Rhap-(1->6)-D-Glcp
def: "A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose." []
synonym: "Rutin" RELATED [KEGG GLYCAN:]
synonym: "6-O-(alpha-L-rhamnopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Rha-(1->6)-D-Glc" RELATED [ChEBI:]
synonym: "(Glc)1 (LRha)1" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->6)-D-glucopyranose" RELATED [IUPAC:]
synonym: "Nicotiflorin" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->6)-D-glucose" RELATED [ChEBI:]
synonym: "Mabioside" RELATED [KEGG GLYCAN:]
synonym: "Rutinoside" RELATED [KEGG GLYCAN:]
synonym: "Rutinose" RELATED [KEGG GLYCAN:]
synonym: "Hesperidin" RELATED [KEGG GLYCAN:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVVGHDNPYGTYIT-ROUHPGRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24405

[Term]
id: CHEBI:61807
name: beta-D-GlcpNAc-(1->2)-beta-D-Glcp
def: "An amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->2)-beta-D-Glc" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-glucose" RELATED [ChEBI:]
synonym: "2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGSIOYQZUFTKHO-HTOUAXGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:24405

[Term]
id: CHEBI:59393
name: alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp
def: "An amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position." []
synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salmonella outer core terminal disaccharide" RELATED [ChEBI:]
synonym: "alpha-D-GlcNAc-(1->2)-alpha-D-Glc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGSIOYQZUFTKHO-KGVZYZAISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:24405

[Term]
id: CHEBI:24407
name: glycosyl glycoside
synonym: "glycosyl glycoside" EXACT [ChEBI:]
synonym: "glycosyl glycosides" RELATED [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:24400

[Term]
id: CHEBI:16751
name: inulobiose
alt_id: CHEBI:24855
alt_id: CHEBI:14459
alt_id: CHEBI:57881
alt_id: CHEBI:5943
def: "A glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage." []
synonym: "inulobiose" EXACT [UniProt:]
synonym: "1-O-beta-D-fructofuranosyl-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructosyl-2,1-alpha-D-fructose" RELATED [IUBMB:]
synonym: "beta-D-fructofuranosyl-(2->1)-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-beta-D-Fructo-furanosyl-D-fructose" RELATED [ChemIDplus:]
synonym: "Inulobiose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOHYVFWWTVNXTP-QPEGTHMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407

[Term]
id: CHEBI:17992
name: sucrose
alt_id: CHEBI:45795
alt_id: CHEBI:26812
alt_id: CHEBI:15128
alt_id: CHEBI:9314
def: "A glycosyl glycoside that has formula C12H22O11." []
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sacharose" RELATED [ChEBI:]
synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN:]
synonym: "table sugar" RELATED [ChemIDplus:]
synonym: "sacarosa" RELATED [ChEBI:]
synonym: "SUCROSE" EXACT [PDBeChem:]
synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:]
synonym: "Cane sugar" RELATED [KEGG COMPOUND:]
synonym: "Saccharose" RELATED [KEGG COMPOUND:]
synonym: "Sucrose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZMRCDWAGMRECN-UGDNZRGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407

[Term]
id: CHEBI:17164
name: stachyose
alt_id: CHEBI:26749
alt_id: CHEBI:15105
alt_id: CHEBI:9248
def: "An O-glycosylglycoside consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose." []
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:]
synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [ChEBI:]
synonym: "Stachyose" EXACT [KEGG COMPOUND:]
synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQZIYBXSHAGNOE-XNSRJBNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35319
is_a: CHEBI:50126

[Term]
id: CHEBI:17429
name: 3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside
alt_id: CHEBI:1569
alt_id: CHEBI:19994
alt_id: CHEBI:11775
alt_id: CHEBI:20099
alt_id: CHEBI:1484
def: "A keto-disaccharide that has formula C12H20O11." []
synonym: "beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ketosucrose" RELATED [KEGG COMPOUND:]
synonym: "3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [ChEBI:]
synonym: "3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:]
synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SODMWHMBALZNSK-UEBKFIMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407
is_a: CHEBI:24957

[Term]
id: CHEBI:18260
name: alpha-D-aldosyl beta-D-fructoside
alt_id: CHEBI:12303
alt_id: CHEBI:22370
alt_id: CHEBI:12304
alt_id: CHEBI:10228
synonym: "alpha-D-aldosyl beta-D-fructosides" RELATED [ChEBI:]
synonym: "alpha-D-aldosyl beta-D-fructoside" EXACT [UniProt:]
synonym: "alpha-D-Aldosyl beta-D-fructoside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:24111
is_a: CHEBI:24407

[Term]
id: CHEBI:45733
name: (5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside
is_a: CHEBI:24407

[Term]
id: CHEBI:32525
name: trehalosamine
def: "A glycosyl glycoside that has formula C12H23NO10." []
synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trehalosamine" EXACT [ChemIDplus:]
synonym: "Glcp-(1<->1)-alpha-D-GlcNp" RELATED [JCBN:]
synonym: "2-Trehalosamine" RELATED [ChemIDplus:]
synonym: "alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YSVQUZOHQULZQP-OCEKCAHXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407

[Term]
id: CHEBI:51833
name: beta-D-fructofuranosyl alpha-D-mannopyranoside
def: "A glycosyl glycoside that has formula C12H22O11." []
synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside" RELATED [IUBMB:]
synonym: "mannosylfructose" RELATED [IUBMB:]
synonym: "Mannosucrose" RELATED [ChemIDplus:]
synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPZBBERMIORPHS-PFPIBVPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407

[Term]
id: CHEBI:55511
name: 3-keto-alpha,alpha-trehalose
def: "A keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position." []
synonym: "3-Oxotrehalose" RELATED [ChemIDplus:]
synonym: "3-Ketotrehalose" RELATED [ChemIDplus:]
synonym: "alpha-D-ribo-hexopyranosyl-3-ulose alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-7,9-17,19-20H,1-2H2/t3-,4-,5-,6-,7+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWDAEQLSLJPBCR-RMHOUTLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24957
is_a: CHEBI:24407

[Term]
id: CHEBI:62680
name: 4-nitrophenyl beta-sophoroside
def: "A glycosyl glycoside consisting of 4-nitrophenyl beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position." []
synonym: "Glc-(1->2)-Glc-phi-NO2" RELATED [ChEBI:]
synonym: "p-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" RELATED [ChEBI:]
synonym: "p-nitrophenyl beta-sophoroside" RELATED [ChEBI:]
synonym: "p-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "4-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside" RELATED [ChEBI:]
synonym: "4-nitrophenyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "p-nitrophenyl sophoroside" RELATED [ChEBI:]
synonym: "4-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H25NO13" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGWCYKZKLZNQQX-GSPJEIBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24407
is_a: CHEBI:35716

[Term]
id: CHEBI:24957
name: keto-disaccharide
is_a: CHEBI:36233

[Term]
id: CHEBI:27571
name: 3-ketolactose
alt_id: CHEBI:20097
alt_id: CHEBI:1567
is_a: CHEBI:24957

[Term]
id: CHEBI:22480
name: amino disaccharide
def: "A disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." []
synonym: "amino-disaccharides" RELATED [ChEBI:]
is_a: CHEBI:36233
is_a: CHEBI:22483

[Term]
id: CHEBI:25002
name: lactosamines
is_a: CHEBI:22480

[Term]
id: CHEBI:25001
name: lactosamine
def: "A disaccharide that consists of D-glucosamine having a beta-D-galactosyl residue attached at position 4." []
synonym: "2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose" RELATED [ChemIDplus:]
synonym: "LacN" RELATED [JCBN:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23NO10" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOVBXGDYENZJBJ-ONMPCKGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25002

[Term]
id: CHEBI:28348
name: alpha-D-galactosyl-N-acetyllactosamine
alt_id: CHEBI:22380
alt_id: CHEBI:10238
is_a: CHEBI:25002

[Term]
id: CHEBI:60152
name: beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine
def: "A disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine." []
synonym: "beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "Gal-beta1,4-GlcNAc" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "LacNAc" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-Gal1,4-GlcNAc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-RPHKZZMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:25002

[Term]
id: CHEBI:16153
name: N-acetyllactosamine
alt_id: CHEBI:7208
alt_id: CHEBI:12368
alt_id: CHEBI:12366
alt_id: CHEBI:22786
alt_id: CHEBI:21614
alt_id: CHEBI:12470
def: "A beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine having beta-configuration at the reducing end anomeric centre." []
synonym: "LacNAc" RELATED [IUPAC:]
synonym: "N-Acetyllactosamine" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-LODBTCKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60152

[Term]
id: CHEBI:62124
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe
def: "A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy." []
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe" RELATED [ChEBI:]
synonym: "Gal-beta1,4-GlcNAc-beta1-O-Me" RELATED [ChEBI:]
synonym: "methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C15H27NO11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKPZITUQXLANSE-AEBMIEDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302
is_a: CHEBI:22480

[Term]
id: CHEBI:62284
name: beta-D-Galp-(1->4)-alpha-D-GlcpNAc-OMe
def: "A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy." []
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "Gal-beta1,4-GlcNAc-alpha1-O-Me" RELATED [ChEBI:]
synonym: "methyl N-acetyl-alpha-D-lactosaminide" RELATED [ChEBI:]
synonym: "methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->4)-alpha-D-GlcNAc-OMe" RELATED [ChEBI:]
synonym: "C15H27NO11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PKPZITUQXLANSE-ZSCXKYTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:16655
name: N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine
alt_id: CHEBI:20358
alt_id: CHEBI:1823
alt_id: CHEBI:11982
def: "A galactosamine oligosaccharide that has formula C14H21NO11." []
synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [ChEBI:]
synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:]
synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-ZTVLJYEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
relationship: is_conjugate_acid_of CHEBI:57850
is_a: CHEBI:22484

[Term]
id: CHEBI:546807
name: beta-D-Galp-(1->3)-D-GalpNAc
alt_id: CHEBI:22782
alt_id: CHEBI:10382
alt_id: CHEBI:27716
alt_id: CHEBI:22773
def: "An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-galactosamine." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "TF epitope" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [ChEBI:]
synonym: "Thomsen-Friedenreich epitope" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-UITYFYQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:22480

[Term]
id: CHEBI:61243
name: beta-D-Galp-(1->3)-beta-D-GalpNAc
def: "A beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactose" RELATED [ChEBI:]
synonym: "betaGal(1->3)betaGalNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-UFLFEMAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:546807

[Term]
id: CHEBI:61820
name: beta-D-Gal-(1->3-)-alpha-D-GalNAc
def: "An amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage." []
synonym: "T-antigen saccharide" RELATED [ChEBI:]
synonym: "betaGal1->3alphaGalNAc" RELATED [ChEBI:]
synonym: "T-antigen saccharide component" RELATED [ChEBI:]
synonym: "betaGal(1-3)alphaGalNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3-)-alpha-D-GalpNAc" RELATED [ChEBI:]
synonym: "T-disaccharide" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3-)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-IQKNWYLPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:546807

[Term]
id: CHEBI:22784
name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine
is_a: CHEBI:546807
is_a: CHEBI:27707

[Term]
id: CHEBI:18113
name: D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine
alt_id: CHEBI:12945
alt_id: CHEBI:20968
alt_id: CHEBI:4147
def: "A galactosamine oligosaccharide that has formula C14H25NO11." []
synonym: "D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "D-Galactosyl-3-N-acetyl-beta-D-galactosamine" RELATED [KEGG COMPOUND:]
synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-LSHHYBMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22484

[Term]
id: CHEBI:16126
name: 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine
alt_id: CHEBI:1429
alt_id: CHEBI:19931
alt_id: CHEBI:11724
def: "An amino disaccharide that has formula C14H21NO11." []
synonym: "3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [UniProt:]
synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-UCFDOFRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22485

[Term]
id: CHEBI:30996
name: lactosediamine
def: "An amino disaccharide that has formula C12H24N2O9." []
synonym: "LacdiN" RELATED [JCBN:]
synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUALREFPJJODHZ-WELRSGGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:23101
name: N,N'-diacetylchitobioses
def: "Any of the chitobioses acetylated on both amino nitrogens." []
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:28681
name: N,N'-diacetylchitobiose
alt_id: CHEBI:3597
alt_id: CHEBI:701011
def: "The N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom." []
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chitobiose" RELATED [KEGG COMPOUND:]
synonym: "C16H28N2O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-CBTAGEKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23101

[Term]
id: CHEBI:50670
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
alt_id: CHEBI:50669
alt_id: CHEBI:41365
def: "An N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre." []
synonym: "N,N'-diacetylchitobiose" RELATED [JCBN:]
synonym: "beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "betaGlcNAc(1->4)betaGlcNAc" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine" EXACT [UniProt:]
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "DI(N-ACETYL-D-GLUCOSAMINE)" RELATED [PDBeChem:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-KSKNGZLJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28681

[Term]
id: CHEBI:50672
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine
def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." []
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-JSCVLIECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28681

[Term]
id: CHEBI:50668
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine
def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." []
synonym: "N,N'-diacetylchitobiose" RELATED [ChemIDplus:]
synonym: "di-N-acetylchitobiose" RELATED [ChemIDplus:]
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(N-acetyl)chitobiose" RELATED [ChemIDplus:]
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose" RELATED [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLJAKLUDUPBLGD-VLWZLFBZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23101

[Term]
id: CHEBI:50674
name: chitobioses
def: "A family of compounds derived from chitin and based on the structure of D-glucosaminyl-(1->4)-D-glucosamine." []
synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucosyl)-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:50675
name: beta-D-glucosaminyl-(1->4)-D-glucosamine
def: "A chitobiose that has formula C12H24N2O9." []
synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-ZMYKSUFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50674

[Term]
id: CHEBI:50676
name: beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine
def: "A beta-D-glucosaminyl-(1->4)-D-glucosamine that has formula C12H24N2O9." []
synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-APUCNYFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50675

[Term]
id: CHEBI:50677
name: beta-D-glucosaminyl-(1->4)-beta-D-glucosamine
def: "The N,N'-diacetylated derivative of chitobiose." []
synonym: "chitobiose" RELATED [JCBN:]
synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-PMCTYKHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50675

[Term]
id: CHEBI:59922
name: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine
def: "A chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-monoacetylchitobiose" RELATED [ChEBI:]
synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-D-glucopyranose" RELATED [ChEBI:]
synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXVPZDGOKHWNAM-UEVOBBHASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50674
relationship: is_conjugate_base_of CHEBI:59910

[Term]
id: CHEBI:59927
name: N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine
def: "The alpha-anomer of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXVPZDGOKHWNAM-SGZQVOMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59922

[Term]
id: CHEBI:59928
name: N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-glucosamine
def: "The beta-anomer of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine." []
synonym: "4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BXVPZDGOKHWNAM-CGKOVJDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59922

[Term]
id: CHEBI:50678
name: beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine
def: "A chitobiose that has formula C12H24N2O9." []
synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "chitobiose" RELATED [ChemIDplus:]
synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUALREFPJJODHZ-JTCHKQLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50674

[Term]
id: CHEBI:59954
name: beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
def: "A chitobiose consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position." []
synonym: "2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-GlcNp-(1->4)-beta-D-GlcNAcp" RELATED [JCBN:]
synonym: "N-acetylchitobiose" RELATED [JCBN:]
synonym: "2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26N2O10" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVLSMEPJGATPGK-CGKOVJDHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50674

[Term]
id: CHEBI:53485
name: N-acetyl-D-galactosaminyl-(1->4)-(N-acetyl-D-galactosaminyl)-(1->3)-N-acetyl-D-galactosaminitol
def: "An amino disaccharide compound consisting of N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-galactosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." []
synonym: "HPG-Beta2-N4a" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H43N3O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H43N3O16/c1-8(32)25-11(4-28)21(17(36)12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h11-24,28-31,35-39H,4-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23?,24?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKCFKZFWLHKQKE-PHRIDPEQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:59298
name: alpha-4-(3-deoxy-L-glycero-tetronoyl)amino-4,6-dideoxy-D-mannose-(1->2)-alpha-4-(3-deoxy-L-glycero-tetronoyl)-amino-4,6-dideoxy-D-mannose
def: "An amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage." []
synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36N2O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36N2O13/c1-7-12(22-18(31)10(26)4-6-24)14(28)16(19(32)33-7)35-20-15(29)13(27)11(8(2)34-20)21-17(30)9(25)3-5-23/h7-16,19-20,23-29,32H,3-6H2,1-2H3,(H,21,30)(H,22,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRDWEEJXPNQGSD-NYCXTSAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:59327
name: 4,6-dideoxy-4-(2-methoxypropionamido)-3-C,2-O-dimethyl-L-mannopyranosyl-(1->3)-L-fucopyranose
def: "A disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose." []
synonym: "6-deoxy-3-O-[4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl]-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-(2-methoxypropionyl)kansosaminyl-(1->3)-L-fucopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "KanNAcyl(1->3)-L-Fucp" RELATED [ChEBI:]
synonym: "C18H33NO10" RELATED FORMULA [ChEBI:]
synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8+,9?,10+,11-,12+,13+,14+,16?,17?,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WXRMULXJDGUOQT-OTBWFBDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:59355
name: alpha-L-Rha-(1->3)-beta-D-GlcNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having an alpha-L-rhamnosyl residue attached at the 3-position." []
synonym: "alpha-L-Rha-(1->3)-beta-D-GlcNAc" EXACT [ChEBI:]
synonym: "alpha-L-Rhap-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glycopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXVLTYUDHJDAL-PNAWNUGTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:59357
name: beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc
def: "having an N-acetyl-alpha-galactosaminyl resiude attached at the 3-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria." []
synonym: "beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-alpha-D-2-acetamido-2-deoxy-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->4)-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-IZXYEPCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:59571
name: alpha-9-Ac-NeuNAc-(2->6)-GalNAc
def: "An amino disaccharide epitope consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage" []
synonym: "9-OAcSA-alpha-(2->6)-GalpNAc" RELATED [ChEBI:]
synonym: "9-OAcSA-alpha-(2->6)-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-6-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-D-galactopyranose" RELATED [ChEBI:]
synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-9-Ac-NeuNAc-(2->6)-GalpNAc" RELATED [ChEBI:]
synonym: "C21H34N2O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXTQOPXTCNTBGM-LNOVCIHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60241
name: beta-D-Gal-(1->3)-alpha-D-GalNAc-OBn
def: "An amino disaccharide consisting of benzyl 2-acetamido-2-deoxy-D-galactoside having a beta-D-galactosyl residue attached at the 3-position." []
synonym: "beta-D-Galp-(1->3)-alpha-D-GalpNAc-OBn" RELATED [ChEBI:]
synonym: "benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside" RELATED [IUPAC:]
synonym: "benzyl beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H31NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYDRTQFLXCNCAG-YOADDMFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60246
name: alpha-D-GalNAc-(1->3)-D-Gal
def: "A glycosylgalactose consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position." []
synonym: "3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "GalNAcalpha1->3Gal" RELATED [ChEBI:]
synonym: "Adi saccharide" RELATED [ChEBI:]
synonym: "Adi saccharide component" RELATED [ChEBI:]
synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-D-Galp" RELATED [ChEBI:]
synonym: "Adi" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAc-alpha1,3-Gal" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXWNIYCPCRHGAE-DFZOHVKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:35317

[Term]
id: CHEBI:62335
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp
def: "A alpha-D-GalNAc-(1->3)-D-Gal having beta-configuration at the reducing end anomeric centre." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaGalNAc(1->3)betaGal" RELATED [ChEBI:]
synonym: "3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXWNIYCPCRHGAE-HRPFRAFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60246

[Term]
id: CHEBI:60298
name: beta-D-GalNAc-(1->3)-D-Gal
def: "A glycosylgalactose consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position." []
synonym: "3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-N-acetylgalactosaminyl-(1->3)-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->3)-D-Galp" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXWNIYCPCRHGAE-AOSOVIHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317
is_a: CHEBI:22480

[Term]
id: CHEBI:60299
name: beta-D-GalNAc-(1->4)-D-Gal
def: "A glycosylgalactose consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position." []
synonym: "beta-D-GalpNAc-(1->4)-D-Galp" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-N-acetylgalactosaminyl-(1->4)-D-galactose" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRHGSSXSNNHAAL-KMJSDMRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:35317

[Term]
id: CHEBI:60300
name: alpha-D-GalpNAc-(1->3)-D-GalpNAc
def: "An amino disaccharide consisting of two N-acetyl-D-galactosamine units joined via an alpha-(1->3)-linkage." []
synonym: "GalNAcalpha1->3GalNAc" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "(GalNAc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-D-N-acetylgalactosamine" RELATED [ChEBI:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJGXDMQHNYEUHI-GGIAXZSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:42528
name: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc
def: "An alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "Forssman disaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "FORSMANN ANTIGEN" RELATED [PDBeChem:]
synonym: "2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-2-deoxy-beta-D-galactopyranose" RELATED [PDBeChem:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alphaGalNAc(1->3)betaGalNAc" RELATED [ChEBI:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJGXDMQHNYEUHI-LRFIHEIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60300

[Term]
id: CHEBI:60569
name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc
def: "An amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage." []
synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "Kdo-4P-GlcNAc" RELATED [ChEBI:]
synonym: "C16H28NO16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28NO16P/c1-5(19)17-9-12(23)10(21)8(31-14(9)24)4-30-16(15(25)26)2-7(33-34(27,28)29)11(22)13(32-16)6(20)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJVNOGZMYBTEOQ-BLBQGMMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60570
name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc
def: "An amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage." []
synonym: "Kdo-5P-GlcNAc" RELATED [ChEBI:]
synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C16H28NO16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28NO16P/c1-5(19)17-9-11(23)10(22)8(31-14(9)24)4-30-16(15(25)26)2-6(20)13(33-34(27,28)29)12(32-16)7(21)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPUMFXQBNKSZHL-BLBQGMMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60571
name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll
def: "An amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre." []
synonym: "alpha-Kdo-4P-GlcNac-All" RELATED [ChEBI:]
synonym: "allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "C19H32NO16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)15(26)13(24)11(34-17)7-33-19(18(27)28)5-10(36-37(29,30)31)14(25)16(35-19)9(23)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWFSTGOYZOMKLM-IEARWBBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60572
name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll
def: "An amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre." []
synonym: "allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32NO16P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)14(26)13(25)11(34-17)7-33-19(18(27)28)5-9(23)16(36-37(29,30)31)15(35-19)10(24)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYDGJORVWWNELG-IEARWBBGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60930
name: alpha-D-Galp-(1->4)-D-GalpNAc
def: "An amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 4-position" []
synonym: "NOR-di" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal-alpha1-4-GalNAc" RELATED [ChEBI:]
synonym: "Gal-alpha-(1->4)-GalNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-N-acetyl-D-galactose" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12+,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-BJDLXMOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60931
name: alpha-D-Galp-(1->3)-D-GalpNAc
def: "An amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position" []
synonym: "alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-N-acetylglucosamine" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1" RELATED [KEGG GLYCAN:]
synonym: "Gal-alpha1,3-GalNAc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-HJZACBRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:60944
name: alpha-D-Galp-(1->3)-alpha-D-GalpNAc
def: "A diastereomer of alpha-D-Galp-(1->3)-D-GalpNAc where the anomeric centre at the reducing end has alpha-configuration." []
synonym: "Gal-alpha1,3-GalNAc-alpha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(13)-2-aceatamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-Gal-(1->3)-alpha-GalNAc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-ZUQMCDMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60931

[Term]
id: CHEBI:60945
name: alpha-D-GalpNAc-(1->4)-D-GlcpNAc
def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosminyl resiude attached at the 4-position." []
synonym: "alpha-D-GalNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "GalNAc-alpha1,4GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "(GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-N-acetylgalactosaminyl-(1->4)-D-N-acetylglucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-BHKGJTDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61025
name: beta-D-GlcpA-(1->3)-beta-D-GalpNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-glucuronosyl residue attached at the 3-position." []
synonym: "beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-GlcA-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23NO12" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJORHONFMDUUHP-YHCGEDBISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61029
name: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position." []
synonym: "beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-GlcA-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H23NO12" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJORHONFMDUUHP-VOGNPWKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61190
name: beta-D-GalpNAc-(1->4)-D-GlcpNAc
def: "An amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage." []
synonym: "beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-D-2-acetamido-2-deoxy-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAcbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-GaNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-CAQKAZPESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61210
name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2SiMe3
def: "An amino disaccharide consisting of 2-(trimethylsilyl)ethyl N-acetyl-beta-D-galactosaminide having a beta-D-tyvelosyl residue attached at the 3-position." []
synonym: "2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "2-(trimethylsilyl)ethyl beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminide" RELATED [ChEBI:]
synonym: "2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2TMS" RELATED [ChEBI:]
synonym: "beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2TMS" RELATED [ChEBI:]
synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2SiMe3" RELATED [ChEBI:]
synonym: "2-(trimethylsilyl)ethyl beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "2-(trimethylsilyl)ethyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H37NO9Si" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H37NO9Si/c1-10-12(23)8-13(24)18(27-10)29-17-15(20-11(2)22)19(26-6-7-30(3,4)5)28-14(9-21)16(17)25/h10,12-19,21,23-25H,6-9H2,1-5H3,(H,20,22)/t10-,12+,13+,14-,15-,16+,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWDSPSKBPKSWSH-GZDWCXAZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61212
name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc
def: "An amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position." []
synonym: "beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO9/c1-5-7(18)3-8(19)14(22-5)24-12-10(15-6(2)17)13(21)23-9(4-16)11(12)20/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7+,8+,9-,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBRGQMNBXXWJOL-QYWAKALCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:27707
name: beta-D-Galp-(1->3)-D-GlcpNAc
alt_id: CHEBI:22758
alt_id: CHEBI:59076
alt_id: CHEBI:10378
alt_id: CHEBI:12349
alt_id: CHEBI:12353
def: "An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine." []
synonym: "Galbeta1-3GlcNAc" RELATED [ChEBI:]
synonym: "Galbeta1,3GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactsyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "betaGal1->3DGlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "Lacto-N-biose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Gal-(1->3)-D-GlcNAc" RELATED [JCBN:]
synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-RPHKZZMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22484

[Term]
id: CHEBI:61246
name: beta-D-Galp-(1->3)-beta-D-GlcpNAc
def: "An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucose" RELATED [ChEBI:]
synonym: "betaGal(1-3)betaGIcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "Le(c)" RELATED [ChEBI:]
synonym: "Galbeta1-3GIcNAcbeta" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-LODBTCKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27707

[Term]
id: CHEBI:61580
name: beta-D-GlcNAc-(1->6)-D-GalNAc
def: "An amino disaccharide consisting of N-acetyl-D-galactosamine having a N-acetyl-beta-D-glucosaminyl residue attached at the 6-position." []
synonym: "beta-D-GlcpNAc-(1->6)-D-GalpNAc" RELATED [ChEBI:]
synonym: "2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine" RELATED [ChEBI:]
synonym: "(GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNYQSCCJIAFAQX-CHCYTSQNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:61596
name: alpha-Neu5Ac-(2->3)-D-Gal
def: "An amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position" []
synonym: "alpha-Neup5Ac-(2->3)-D-Galp" RELATED [ChEBI:]
synonym: "(Gal)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "NeuAcalpha2-3Gal" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-D-galactose" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-N-acetylneuraminyl-(2->3)-D-galactose" RELATED [ChEBI:]
synonym: "C17H29NO14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKHDMBQTTHCDCR-NBNYBFPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:63155
name: alpha-Neu5Ac-(2->3)-beta-D-Gal
def: "An amino disaccharide consisting of beta-D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position" []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2-3Galbeta" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp" RELATED [ChEBI:]
synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-N-acetylneuraminyl-(2->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alphaNeuAc2-3betaGal" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C17H29NO14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKHDMBQTTHCDCR-AQQDFGJOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61596

[Term]
id: CHEBI:61786
name: D-GalpNAc-(1->3)-D-GalpNAc
def: "A disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage." []
synonym: "2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-[2-acetamido-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJGXDMQHNYEUHI-CNMPHPJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22484

[Term]
id: CHEBI:61803
name: Galp-alpha-(1->4)-GlcpNAc
def: "An amino disaccharide formed of alpha-D-galactopyranose in (1->4)-linkage with 2-acetamido-2-deoxyglucopyranose." []
synonym: "Gal-alpha1,4-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxyglucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal-alpha-(1->4)-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->4)-N-acetylglucosamine" RELATED [ChEBI:]
synonym: "(Gal)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "Galalpha(1->4)GlcNAc" RELATED [ChEBI:]
synonym: "Galpalpha(1->4)GlcpNAc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-RQUKUCDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62066
name: beta-D-GlcpNAc-(1->4)-alpha-D-Rhap
def: "An amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position." []
synonym: "4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->4)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-alpha-D-rhamnopyranose" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1-4)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-12(10(20)11(21)13(22)23-4)25-14-7(15-5(2)17)9(19)8(18)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAXKQQFZVKGBOL-BJSAYXELSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62078
name: alpha-Neu5Ac-(2->8)-Neu5Ac
def: "An amino disaccharide consisting of two N-acetylneuraminic acid residues joined by an (alpha-2->8)-linkage." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAc(alpha2->8)NeuAc" RELATED [ChEBI:]
synonym: "(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "NeuAc(alpha2-8)NeuAc" RELATED [ChEBI:]
synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21?,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWXBZLHHWJUOSV-LSLZQTMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62097
name: alpha-NeupAc-(2->8)-alpha-NeupAc
def: "An amino disaccharide consisting of two alpha-N-acetylneuraminyl units joined by a (2->8)-linkage." []
synonym: "alpha-NeupNAc-(2->8)-alpha-NeupNAc" RELATED [ChEBI:]
synonym: "DS" RELATED [ChEBI:]
synonym: "alpha-NeuAc-(2->8)-alpha-NeuAc" RELATED [ChEBI:]
synonym: "NeuAc(alpha2->8)NeuAc" RELATED [ChEBI:]
synonym: "(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "NeuAc(alpha2-8)NeuAc" RELATED [ChEBI:]
synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWXBZLHHWJUOSV-VCVJBUKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62181
name: alpha-L-Fucp-(1->3)-D-GlcpNAc
def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position." []
synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc" RELATED [ChEBI:]
synonym: "(GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13?,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXVLTYUDHJDAL-SFHUXEFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62182
name: beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranose
def: "An amino disaccharide consisting of alpha-L-rhamnopyranose having a beta-anthropyranosyl residue attached at the 3-position." []
synonym: "6-deoxy-3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "beta-anthrosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "C18H33NO10" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33NO10/c1-7-10(19-9(20)6-18(3,4)25)12(22)15(26-5)17(28-7)29-14-11(21)8(2)27-16(24)13(14)23/h7-8,10-17,21-25H,6H2,1-5H3,(H,19,20)/t7-,8+,10-,11+,12+,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTOGXBLOEOCXMJ-UDKDZGLKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62276
name: alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine
def: "An amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage." []
synonym: "alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-(acetylamino)-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1-3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C14H25NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUXVLTYUDHJDAL-QLAGSXOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22485

[Term]
id: CHEBI:62275
name: N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetyl-D-galactosamine
def: "An amino disaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety." []
synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Gc-(2->6)-GalNAc" RELATED [JCBN:]
synonym: "2-acetamido-2-deoxy-6-O-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H32N2O15" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17?,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKLJMSMMTKMQHU-DWNYKBTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62348
name: alpha-D-GalpNAc-(1->2)-beta-D-Galp
def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaGalNAc(1->2)betaGal" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-GalNAc-(1->2)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGSIOYQZUFTKHO-DVOZRKJFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:35317

[Term]
id: CHEBI:62349
name: alpha-D-GalpNAc-(1->4)-beta-D-Galp
def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alphaGalNAc(1->4)betaGal" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRHGSSXSNNHAAL-XFNHJMADSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:35317

[Term]
id: CHEBI:62351
name: beta-D-GalpNAc-(1->2)-beta-D-Galp
def: "An amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position." []
synonym: "beta-D-GalNAc-(1->2)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "betaGalNAc(1->2)betaGal" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->2)-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGSIOYQZUFTKHO-MPKIPPTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:35317

[Term]
id: CHEBI:62468
name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-UITYFYQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22484

[Term]
id: CHEBI:62511
name: alpha-Neu5Ac-(2->6)-D-Gal
def: "An amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 6-position" []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2-6Gal" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->6)-D-Galp" RELATED [ChEBI:]
synonym: "alpha-D-N-acetylneuraminyl-(2->6)-D-galactose" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-D-galactose" RELATED [ChEBI:]
synonym: "6-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "C17H29NO14" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15?,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWJUGLBUMFWRAR-TXFPQSCTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:62658
name: beta-D-Galp-(1->6)-D-GlcNAcp
def: "An amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position." []
synonym: "beta-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:]
synonym: "Galbeta1-6GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->6)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->6)-D-GlcNAc" RELATED [ChEBI:]
synonym: "betaDGal(1->6)DGlcNAc" RELATED [ChEBI:]
synonym: "C14H25NO11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACKXCNXSQYSCQN-CIWHICPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22480
is_a: CHEBI:22485

[Term]
id: CHEBI:35317
name: glycosylgalactose
is_a: CHEBI:36233

[Term]
id: CHEBI:22423
name: alpha-L-fucosyl-(1->2)-D-galactose
def: "A glycosylgalactose that has formula C12H22O10." []
synonym: "alpha-L-fucosyl-(1,2)-D-galactose" RELATED [ChEBI:]
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQEBASLZIGFWEU-YYXBYDBJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:62857
name: alpha-L-Fucp-(1->2)-D-Galp
def: "A glycosylgalactose consisting of D-galactose having an alpha-L-fucosyl residue attached at the 2-position." []
synonym: "Fucalpha1-2Gal" RELATED [ChEBI:]
synonym: "2-O-alpha-L-fucopyranosyl-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-D-Gal" RELATED [ChEBI:]
synonym: "(Gal)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->2)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactopyranose" RELATED [IUPAC:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11?,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSRVRBXGIRFARR-QEOJKCTASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22423

[Term]
id: CHEBI:61529
name: alpha-L-Fucp-(1->2)-beta-D-Galp
def: "A glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position." []
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Fucp-(1->2)-beta-Galp" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alphaFuc(1-2)betaGal" RELATED [ChEBI:]
synonym: "H antigen disaccharide" RELATED [ChEBI:]
synonym: "blood group antigen H" RELATED [ChEBI:]
synonym: "H disaccharide" RELATED [ChEBI:]
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-Fuc-(1->2)-beta-Gal" RELATED [ChEBI:]
synonym: "Fucalpha-1->2Galbeta" RELATED [ChEBI:]
synonym: "2-O-alpha-L-fucopyranosyl-beta-D-galactose" RELATED [ChEBI:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSRVRBXGIRFARR-URMRTOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62857

[Term]
id: CHEBI:36226
name: beta-D-galactopyranosyl-(1->4)-D-galactopyranose
def: "A glycosylgalactose comprising two galactose units joined via an beta-(1->4) linkage." []
synonym: "beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:]
synonym: "Gal(beta1-4)Gal" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-HEJLOQJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:41034
name: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose
alt_id: CHEBI:41028
alt_id: CHEBI:36225
def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." []
synonym: "GALACTOBIOSE" RELATED [PDBeChem:]
synonym: "4-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-Galp" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-WWZHPTPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36226

[Term]
id: CHEBI:36227
name: beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose
def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." []
synonym: "4-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-alpha-D-Galp" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-RIGQTLCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36226

[Term]
id: CHEBI:4808
name: epimelibiose
def: "A glycosylgalactose that has formula C12H22O11." []
synonym: "Epimelibiose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-OVEBFGLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:53651
name: alpha-D-galactosyl-(1->3)-D-galactose
alt_id: CHEBI:62083
def: "A glycosylgalactose comprising two galactose units joined via an alpha-(1->3) linkage." []
synonym: "Gal-alpha1,3-Gal" RELATED [ChEBI:]
synonym: "(Gal)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha,3Gal" RELATED [ChEBI:]
synonym: "Galalpha1-3Gal" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-D-Galp" RELATED [ChEBI:]
synonym: "Gal(alpha1-3)Gal" RELATED [ChEBI:]
synonym: "galactose-alpha-1,3-galactose" RELATED [ChEBI:]
synonym: "Gal-alpha(1,3)Gal" RELATED [ChEBI:]
synonym: "3-O-alpha-D-Galactopyranosyl-D-galactose" RELATED [IUPAC:]
synonym: "Galalpha1,3Gal" RELATED [ChEBI:]
synonym: "dialphaGal" RELATED [ChEBI:]
synonym: "Bdi" RELATED [ChEBI:]
synonym: "galactose-alpha-(1,3)-galactose" RELATED [ChEBI:]
synonym: "human blood group type B linear epitope" RELATED [ChEBI:]
synonym: "Bdi-epitope" RELATED [ChEBI:]
synonym: "3-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-D-galactose" EXACT [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-SDOYDPJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:60180
name: alpha-D-galactosyl-(1->3)-alpha-D-galactose
def: "The alpha-anomer of alpha-D-galactosyl-(1->3)-D-galactose." []
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-TXYCDVDISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53651

[Term]
id: CHEBI:62330
name: alpha-D-Galp-(1->3)-beta-D-Galp
def: "A glycosylgalactose that consists of beta-D-galactose having an alpha-D-galactosyl residue at the 3-position." []
synonym: "3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alphaGal(1->3)betaGal" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaGal1-3betaGal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-VZGRRIPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53651

[Term]
id: CHEBI:59432
name: alpha-D-galactosyl-(1->2)-D-galactose
def: "A glycosylgalactose comprising two D-galactose units joined via an alpha-(1->2) linkage." []
synonym: "alpha-Gal-(1->2)-Gal" RELATED [ChEBI:]
synonym: "Gal-alpha1,2-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->2)-D-galactose" EXACT [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->2)-D-Gal" RELATED [ChEBI:]
synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Galp-(1->2)-D-Galp" RELATED [ChEBI:]
synonym: "(Gal)2" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-JZSVMVJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:60179
name: alpha-D-galactosyl-(1->2)-alpha-D-galactose
def: "The alpha anomer of alpha-D-galactosyl-(1->2)-D-galactose." []
synonym: "2-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->2)-alpha-D-Galp" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->2)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-OBXYLZGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59432

[Term]
id: CHEBI:59578
name: alpha-D-Galp-(1->6)-D-Galp
def: "A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position." []
synonym: "alpha-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:]
synonym: "6-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-Gal-(1-6)-Gal" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-BQYJSGCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:546808
name: alpha-D-Gal-(1->4)-D-Gal
def: "A glycosylgalactose consisting of D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position." []
synonym: "alpha-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:]
synonym: "4-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "Galalpha1-4Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->4)-Gal" RELATED [ChEBI:]
synonym: "Galalpha1,4-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(1->4)-galactobiose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-OEBXJAKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:59314
name: alpha-D-Galp-(1->4)-beta-D-Galp
def: "A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 4-position via an alpha-linkage." []
synonym: "alpha-Gal-(1->4)-beta-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alphaGal(1->4)betaGal" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->4)-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-Galp-(1->4)-beta-Galp" RELATED [ChEBI:]
synonym: "4-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-IBLCYFAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:546808

[Term]
id: CHEBI:61772
name: beta-(1->3)-galactobiose
def: "A glycosylgalactose comprising two beta-D-galactose units joined via a (1->3)-linkage." []
synonym: "beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-BAYKCOMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:61783
name: alpha-L-Rhap-(1->3)-alpha-D-Galp
def: "A glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position." []
synonym: "3-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "3-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "C12H22O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8+,9+,10-,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLLZGYFHHYGOLN-BQIKQTRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:62103
name: beta-D-Galp-(1->6)-D-Galp
def: "A glycosylgalactose consisting of D-galactose having a beta-D-galactosyl residue attached at the 6-position." []
synonym: "(Gal)2" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal(beta1-6)Gal" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:]
synonym: "Galbeta1-6Gal" RELATED [ChEBI:]
synonym: "6-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-JZSVMVJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:61770
name: beta-(1->6)-galactobiose
def: "A glycosylgalactose comprising two beta-D-galactose units joined via a (1->6)-linkage." []
synonym: "beta-D-Gal-(1->6)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactosyl-(1->6)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-WSWWMNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62103

[Term]
id: CHEBI:62353
name: alpha-D-Glcp-(1->2)-beta-D-Galp
def: "A glycosylgalactose consisting of beta-D-galactose having an alpha-D-glucosyl residue attached at the 2-position." []
synonym: "alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-alpha-D-glucopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Glc-(1->2)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alphaGlc(1->2)betaGal" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-SOEYAOMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:62354
name: beta-D-Galf-(1->6)-D-Galf
def: "A glycosylgalactose in which one D-galactofuranosyl residue is linked beta(1->6) to a second D-galactofuranose residue." []
synonym: "beta-D-galactofuranosyl-(1->6)-D-galactofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-beta-D-galactofuranosyl-D-galactofuranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3(14)9-6(17)8(19)12(23-9)21-2-4(15)10-5(16)7(18)11(20)22-10/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFMJDJNGFYKYIF-VRLLEHBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:62355
name: beta-D-Glcp-(1->2)-beta-D-Galp
def: "A glycosylgalactose consisting of beta-D-galactose having an beta-D-glucosyl residue attached at the 2-position." []
synonym: "beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaGlc(1->2)betaGal" RELATED [ChEBI:]
synonym: "2-O-beta-D-glucopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucosyl-(1->2)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-Glc-(1->2)-beta-D-Gal" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-MEYGDINOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:35318
name: glycosylmannose
is_a: CHEBI:36233

[Term]
id: CHEBI:21010
name: D-glucosyl-D-mannose
def: "A glycosylmannose with both components having D-configuration." []
is_a: CHEBI:35318

[Term]
id: CHEBI:47932
name: D-glucosyl-(1->4)-D-mannose
synonym: "D-glucosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-D-glucosyl-D-mannose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21010

[Term]
id: CHEBI:47933
name: D-glucopyranosyl-(1->4)-D-mannopyranose
def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." []
synonym: "4-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-BCCCUVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47932

[Term]
id: CHEBI:47931
name: beta-D-glucosyl-(1->4)-D-mannopyranose
def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "beta-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-LNCRCTFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47933

[Term]
id: CHEBI:4174
name: beta-D-glucosyl-(1->4)-beta-D-mannose
def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "D-Glucosyl-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-FIYDWFNZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47931

[Term]
id: CHEBI:47934
name: beta-D-glucosyl-(1->4)-alpha-D-mannose
def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-GYTUWWIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47931

[Term]
id: CHEBI:47935
name: alpha-D-glucosyl-(1->4)-D-mannopyranose
def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "alpha-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-CSANKMNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47933

[Term]
id: CHEBI:47936
name: alpha-D-glucosyl-(1->4)-beta-D-mannose
def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "4-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-KDNKLTIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47935

[Term]
id: CHEBI:47937
name: alpha-D-glucosyl-(1->4)-alpha-D-mannose
def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." []
synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-DKBJLJRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47935

[Term]
id: CHEBI:16432
name: D-glucopyranosyl-(1->4)-aldehydo-D-mannose
alt_id: CHEBI:12973
def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." []
synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-D-glucopyranosyl-D-mannose" RELATED [IUPAC:]
synonym: "D-glucosyl-D-mannose" RELATED [UniProt:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-IEGVJGBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47932

[Term]
id: CHEBI:47938
name: alpha-D-glucosyl-(1->4)-aldehydo-D-mannose
def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." []
synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-alpha-D-glucopyranosyl-D-mannose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-BBFNFCGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16432

[Term]
id: CHEBI:47939
name: beta-D-glucosyl-(1->4)-aldehydo-D-mannose
def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." []
synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-glucopyranosyl-D-mannose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-VOXHDCLVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16432

[Term]
id: CHEBI:52997
name: D-glucopyranosyl-(1->3)-D-mannopyranose
def: "A (1->3)-linked D-glucosyl-D-mannose compound with undefined stereochemistry at both anomeric centres." []
synonym: "3-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-ZILAPFJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21010

[Term]
id: CHEBI:52996
name: alpha-D-glucosyl-(1->3)-D-mannopyranose
def: "An alpha-linked D-glucopyranosyl-(1->3)-D-mannopyranose compound with undefined stereochemistry at the reducing end." []
synonym: "alpha-D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-WVUQMAKNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52997

[Term]
id: CHEBI:27554
name: alpha-D-glucosyl-(1->3)-beta-D-mannose
alt_id: CHEBI:10247
alt_id: CHEBI:22391
def: "The beta-anomer of alpha-D-glucosyl-(1->3)-D-mannopyranose" []
synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Glucosyl-(1,3)-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-WPMDEUETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52996

[Term]
id: CHEBI:59094
name: alpha-D-glucosyl-(1->2)-D-mannose
def: "A D-glucosyl-D-mannose with the two components joined by an alpha-(1->2)-linkage" []
synonym: "2-O-alpha-D-glucopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-WFWZRYPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21010

[Term]
id: CHEBI:61625
name: alpha-D-Glcp-(1->6)-D-Manp
def: "A D-glucosyl-D-mannose with the two components joined by an alpha-(1->6)-linkage." []
synonym: "alpha-D-glucopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "epiisomaltose" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-OSEFXCQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21010

[Term]
id: CHEBI:62356
name: beta-D-Glcp-(1->2)-alpha-D-Manp
def: "A D-glucosyl-D-mannose with the two components joined by an beta-(1->2)-linkage and alpha-cofiguration at the reducing end anomeric centre." []
synonym: "beta-D-Glc-(1->2)-alpha-D-Man" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-glucosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "betaGlc(1->2)alphaMan" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-AUBCXCFLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21010

[Term]
id: CHEBI:25164
name: mannobiose
def: "A glycosylmannose that has formula C12H22O11." []
synonym: "mannobiose" EXACT [ChemIDplus:]
synonym: "beta-D-mannopyranosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-mannopyranosyl-D-mannose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-KWCWEWCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:28085
name: beta-mannobiose
alt_id: CHEBI:43994
alt_id: CHEBI:6687
def: "A mannobiose that has formula C12H22O11." []
synonym: "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "MANNOBIOSE" RELATED [PDBeChem:]
synonym: "Mannobiose" RELATED [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-PZPXDAEZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25164

[Term]
id: CHEBI:36224
name: alpha-mannobiose
def: "A mannobiose that has formula C12H22O11." []
synonym: "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-TYAPZPMWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25164

[Term]
id: CHEBI:43620
name: beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose
alt_id: CHEBI:43617
alt_id: CHEBI:36228
def: "A glycosylmannose that has formula C12H22O11." []
synonym: "BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE" RELATED [PDBeChem:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-Galp-(1->6)-beta-D-Manp" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-URLJEOCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:53445
name: alpha-D-Manp-(1->6)-D-Manp
def: "A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->6)-linkage." []
synonym: "alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "(Man)2" RELATED [KEGG GLYCAN:]
synonym: "6-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "M2(6)" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neoglyco interleukin-1a" RELATED [KEGG GLYCAN:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-FZFXURTHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:62357
name: alpha-D-Manp-(1->6)-alpha-D-Manp
def: "An alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre." []
synonym: "6-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->6)-alpha-D-Man" RELATED [ChEBI:]
synonym: "(1->6)-alpha-D-mannobiose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaMan(1->6)alphaMan" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-ONPLHCRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53445

[Term]
id: CHEBI:53451
name: alpha-D-Manp-(1->3)-D-Manp
def: "A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->3)-linkage." []
synonym: "3-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-mannopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "M2(3)" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-D-mannose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-VXSGSMIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59286
name: alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranose
def: "A glycosylmannose consisting of alpha-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage" []
synonym: "alpha-Tyv-(1->3)-alpha-D-Man" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "alpha-Tyvp-(1->3)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVRWXXYMZHICKL-JEFBLGPNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59430
name: alpha-D-galactosyl-(1->3)-beta-D-mannose
def: "A glycosylmannose consisting of an alpha-D-galactosyl residue attached to beta-D-mannose at the 3-position." []
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal(alpha1-3)Man" RELATED [ChEBI:]
synonym: "3-O-alpha-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-QRQJNGMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59584
name: alpha-D-Manp-(1->2)-D-Manp
def: "A glycosylmannose consisting of D-mannose having an alpha-D-mannosyl residue attached at the 2-position." []
synonym: "alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "(Man)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-Man-(1->2)-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "2-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-VXSGSMIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:61609
name: alpha-D-Manp-(1->2)-alpha-D-Manp
def: "A glycosylmannose consisting of alpha-D-mannose having an alpha-D-mannosyl residue attached at the 2-position" []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59584

[Term]
id: CHEBI:59867
name: 3-O-alpha-abequopyranosyl-alpha-D-mannopyranose
def: "A glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position." []
synonym: "alpha-Abep-(1->3)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "3-O-alpha-Abep-alpha-D-Manp" RELATED [ChEBI:]
synonym: "alpha-Abe-alpha-(1->3)-D-Man" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "S. thyphimurium O-antigen 4 determinant" RELATED [ChEBI:]
synonym: "alpha-abequopyranosyl-(1->3)-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "3-O-alpha-Abe-alpha-D-Man" RELATED [ChEBI:]
synonym: "3-O-(3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVRWXXYMZHICKL-LRYUFDBCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59563
name: beta-D-Gal-(1->4)-D-Man
def: "A disaccharide comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis." []
synonym: "beta-Galp-(1->4)-Manp" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-D-Manp" RELATED [ChEBI:]
synonym: "beta-galactopyranosyl-(1->4)-mannopyranose" RELATED [ChEBI:]
synonym: "4-O-beta-D-galactopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-GAQSDDIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59987
name: alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose
def: "A glycosylmannose consisting of beta-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage" []
synonym: "alpha-D-tyvelopyranosyl-(1->3)-beta-D-mannopyranose" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-beta-D-mannopyranose" RELATED [ChEBI:]
synonym: "alpha-Tyv-(1->3)-beta-D-Man" RELATED [ChEBI:]
synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "3-O-alpha-tyvelopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-Tyvp-(1->3)-beta-D-Manp" RELATED [ChEBI:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVRWXXYMZHICKL-SGSFWAJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:59989
name: alpha-paratopyranosyl-(1->3)-alpha-D-mannopyranose
def: "A glycosylmannose consisting of alpha-D-mannopyranose having a paratopyranosyl residue attached via an alpha-(1->3)-linkage." []
synonym: "3-O-alpha-paratopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "3-O-(3,6-dideoxy-alpha-D-ribo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVRWXXYMZHICKL-VEYXNZIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:60477
name: beta-D-galactosyl-(1->3)-alpha-D-mannose
def: "A glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position." []
synonym: "3-O-beta-D-galactopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->3)-alpha-D-Man" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-alpha-D-Manp" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-RNWUVSCUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:61663
name: alpha-D-Manp-(1->3)-alpha-D-Manp
def: "A glycosylmannose consisting of two alpha-D-mannopyranose residues joined via a (1->3)-linkage." []
synonym: "3-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside" RELATED [ChEBI:]
synonym: "3-alpha-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [UniProt:]
synonym: "alpha-D-Man-(1->3)-alpha-D-Man" RELATED [ChEBI:]
synonym: "3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-LBGGPIGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:61742
name: beta-D-Galf-(1->3)-alpha-D-Manp
def: "A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position." []
synonym: "3-O-beta-D-galactofuranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Galf)1 (Man)1" RELATED [KEGG GLYCAN:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3(15)9-6(17)7(18)12(22-9)23-10-5(16)4(2-14)21-11(20)8(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZAIXMBMAFKSQR-LXQZTTDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:61743
name: beta-D-Galf-(1->6)-alpha-D-Manp
def: "A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 6-position." []
synonym: "6-O-beta-D-galactofuranosyl-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3(14)10-7(17)9(19)12(23-10)21-2-4-5(15)6(16)8(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFBRTXIZJUHGPH-KGXCRCOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:62037
name: beta-D-Manp-(1->2)-D-Manp
def: "A glycosylmannose consisting of two D-mannopyranose residues joined via a beta-(1->2)-linkage." []
synonym: "beta-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "2-O-beta-D-mannopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Manp-(1-2)-D-Manp" RELATED [ChEBI:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-FZFXURTHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:62132
name: beta-D-Xylp-(1->2)-D-Manp
def: "A glycosylmannose consisting of D-mannose having a beta-D-xylosyl residue attached at the 2-position." []
synonym: "beta-D-Xyl-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "2-O-beta-D-xylosyl-D-mannose" RELATED [ChEBI:]
synonym: "(Man)1 (Xyl)1" RELATED [KEGG GLYCAN:]
synonym: "2-O-beta-D-xylopyranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "beta-D-xylosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-xylopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O10" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUEBVQCTEJTADB-BQJAEQQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:62350
name: beta-D-Galf-(1->2)-D-Manp
def: "A glycosylmannose consisting of D-galactofuranose linked beta(1->2) to D-mannopyranose." []
synonym: "beta-D-Galf-1,2-D-Manp" RELATED [ChEBI:]
synonym: "beta-D-galactofuranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-beta-D-galactofuranosyl-D-mannopyranose" RELATED [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-3(15)9-7(18)8(19)12(22-9)23-10-6(17)5(16)4(2-14)21-11(10)20/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYOWLYSRZAXTMZ-FAFRDLOXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:62917
name: 2-O-acetyl-alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranose
def: "A glycosylmannose in which 2-O-acetyl-alpha-D-abequopyranose is linked alpha(1->3) to alpha-D-mannopyranose." []
synonym: "3-O-(2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:]
synonym: "2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H24O10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H24O10/c1-5-7(17)3-8(22-6(2)16)14(21-5)24-12-10(18)9(4-15)23-13(20)11(12)19/h5,7-15,17-20H,3-4H2,1-2H3/t5-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VIJRVKUJEMLCMZ-OYPXQLPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35318

[Term]
id: CHEBI:35378
name: glycosylfructose
synonym: "glycosylfructoses" RELATED [ChEBI:]
is_a: CHEBI:36233

[Term]
id: CHEBI:18394
name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose
alt_id: CHEBI:7893
alt_id: CHEBI:20686
alt_id: CHEBI:12197
def: "A glycosylfructose that has formula C12H22O11." []
synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Palatinose" RELATED [KEGG COMPOUND:]
synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-TZLCEDOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35378

[Term]
id: CHEBI:47998
name: 6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose
def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." []
synonym: "6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-DJHAAKORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18394

[Term]
id: CHEBI:47999
name: 6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose
def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." []
synonym: "6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-IPFGBZKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18394

[Term]
id: CHEBI:4125
name: 6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose
is_a: CHEBI:35378

[Term]
id: CHEBI:32528
name: turanose
def: "A glycosylfructose that has formula C12H22O11." []
synonym: "D-Turanose" RELATED [ChemIDplus:]
synonym: "alpha-D-Glcp-(1->3)-D-Fru" RELATED [JCBN:]
synonym: "3-O-alpha-D-glucopyranosyl-D-fructose" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->3)-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-Turanose" RELATED [ChemIDplus:]
synonym: "C12H22O11" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RULSWEULPANCDV-PIXUTMIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35378

[Term]
id: CHEBI:6359
name: lactulose
alt_id: CHEBI:302765
def: "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy." []
synonym: "lactulose" RELATED INN [ChemIDplus:]
synonym: "lactulosum" RELATED INN [ChemIDplus:]
synonym: "lactulosa" RELATED INN [ChemIDplus:]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" RELATED [ChemIDplus:]
synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lactulose" EXACT [KEGG COMPOUND:]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" RELATED [ChemIDplus:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCQLYHFGKNRPGE-FCVZTGTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35378

[Term]
id: CHEBI:35379
name: glycosylpentose
is_a: CHEBI:36233

[Term]
id: CHEBI:28653
name: robinobiose
alt_id: CHEBI:8879
alt_id: CHEBI:26581
is_a: CHEBI:35379

[Term]
id: CHEBI:35380
name: glycosylxylose
is_a: CHEBI:36233

[Term]
id: CHEBI:28309
name: xylobiose
alt_id: CHEBI:27342
alt_id: CHEBI:10080
is_a: CHEBI:35380

[Term]
id: CHEBI:43589
name: 3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose
is_a: CHEBI:35380

[Term]
id: CHEBI:59259
name: 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylohexp-(1->3)-beta-L-Xylp
def: "A disaccharide that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri." []
synonym: "3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexopyranosyl-(1->3)-beta-L-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H38O14" RELATED FORMULA [ChEBI:]
synonym: "COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLLUIOQFQQEFOI-MUZJKTBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35380

[Term]
id: CHEBI:23639
name: deoxy sugar
def: "Any sugar having a hydroxy group replaced with a hydrogen atom." []
synonym: "deoxy sugar" EXACT [ChEBI:]
synonym: "deoxysugars" RELATED [ChEBI:]
synonym: "deoxy sugars" RELATED [ChEBI:]
is_a: CHEBI:16646

[Term]
id: CHEBI:23635
name: deoxypentose
synonym: "deoxypentose" EXACT [ChEBI:]
synonym: "deoxypentoses" RELATED [ChEBI:]
is_a: CHEBI:23639

[Term]
id: CHEBI:35161
name: deoxyketopentose phosphate
synonym: "deoxyketopentose phosphates" RELATED [ChEBI:]
synonym: "deoxyketopentose phosphate" EXACT [ChEBI:]
is_a: CHEBI:23639

[Term]
id: CHEBI:62055
name: deoxy oligosaccharide
def: "Any deoxy sugar in which the sugar is an oligosaccharide." []
synonym: "deoxy oligosaccharides" RELATED [ChEBI:]
synonym: "deoxyoligosaccharide" RELATED [ChEBI:]
synonym: "deoxyoligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:23639
is_a: CHEBI:50699

[Term]
id: CHEBI:63117
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-3-deoxy-D-GlcNAc
def: "A three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-3-deoxy-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Galalpha1-3Galbeta1-4[3-deoxy]GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-3-deoxy-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-6(25)21-7-2-8(9(3-22)32-18(7)31)33-20-16(30)17(13(27)11(5-24)35-20)36-19-15(29)14(28)12(26)10(4-23)34-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEAVMGSLNYLYBY-ODZULQQKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:62055

[Term]
id: CHEBI:63118
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc
def: "A three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-6-deoxy-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-6-deoxy-D-GlcNAc" RELATED [ChEBI:]
synonym: "Galalpha1-3Galbeta1-4[6-deoxy]GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-16(12(27)9(18(31)32-5)21-6(2)24)35-20-15(30)17(11(26)8(4-23)34-20)36-19-14(29)13(28)10(25)7(3-22)33-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMXUHEKEZRFSJU-LAAUGDPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:62055

[Term]
id: CHEBI:28963
name: amino sugar
alt_id: CHEBI:2662
alt_id: CHEBI:22530
alt_id: CHEBI:22481
def: "Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." []
synonym: "amino sugars" RELATED [ChEBI:]
synonym: "aminosugar" RELATED [ChEBI:]
synonym: "Aminosugars" RELATED [KEGG COMPOUND:]
is_a: CHEBI:16646

[Term]
id: CHEBI:32540
name: desosamine
def: "An amino sugar that has formula C6H13NO3." []
synonym: "D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-" RELATED [ChemIDplus:]
synonym: "3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTJCSBJRQLZNHE-CSMHCCOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28963

[Term]
id: CHEBI:51476
name: O-amino sugar
def: "Any sugar having one or more alcoholic hydrogen moieties replaced by amino groups." []
synonym: "O-amino sugars" RELATED [ChEBI:]
is_a: CHEBI:28963

[Term]
id: CHEBI:60926
name: amino monosaccharide
is_a: CHEBI:28963

[Term]
id: CHEBI:24586
name: hexosamine
def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." []
synonym: "hexosamine" EXACT [ChEBI:]
synonym: "hexosamines" RELATED [ChEBI:]
is_a: CHEBI:60926

[Term]
id: CHEBI:24103
name: fructosamine
synonym: "fructosamine" EXACT [ChEBI:]
synonym: "fructosamines" RELATED [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:24156
name: galactosamine
synonym: "galactosamines" RELATED [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:28328
name: D-galactosamine
alt_id: CHEBI:4135
alt_id: CHEBI:20951
alt_id: CHEBI:447526
def: "The D-stereoisomer of galactosamine." []
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24156

[Term]
id: CHEBI:21655
name: N-acylgalactosamine
synonym: "N-acylgalactosamine" EXACT [ChEBI:]
synonym: "N-acylgalactosamines" RELATED [ChEBI:]
is_a: CHEBI:24156
is_a: CHEBI:21656

[Term]
id: CHEBI:28800
name: N-acetylgalactosamine
alt_id: CHEBI:21600
alt_id: CHEBI:7201
synonym: "2-acetamido-2-deoxygalactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Acetamido-2-deoxygalactose" RELATED [KEGG COMPOUND:]
synonym: "GalNAc" RELATED [KEGG COMPOUND:]
synonym: "N-Acetylgalactosamine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylchondrosamine" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21655
is_a: CHEBI:21601

[Term]
id: CHEBI:28037
name: N-acetyl-D-galactosamine
alt_id: CHEBI:21502
alt_id: CHEBI:546804
alt_id: CHEBI:7110
def: "The D-enantiomer of N-acetylgalactosamine." []
synonym: "2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-GalNAc" RELATED [ChEBI:]
synonym: "GalNAc" RELATED [ChEBI:]
synonym: "2-Acetamido-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-galactosamine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-chondrosamine" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-KEWYIRBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28800

[Term]
id: CHEBI:40356
name: N-acetyl-alpha-D-galactosamine
def: "An N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "TN antigen saccharide" RELATED [ChEBI:]
synonym: "TN saccharide component" RELATED [ChEBI:]
synonym: "alpha-GalNAc" RELATED [ChEBI:]
synonym: "Tn antigen saccharide" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [ChemIDplus:]
synonym: "TN antigen saccharide component" RELATED [ChEBI:]
synonym: "Tn" RELATED [ChEBI:]
synonym: "Tn antigen saccharide component" RELATED [ChEBI:]
synonym: "GalNAc-alpha" RELATED [ChEBI:]
synonym: "Tn saccharide component" RELATED [ChEBI:]
synonym: "Tn saccharide" RELATED [ChEBI:]
synonym: "alpha-GalpNAc" RELATED [ChEBI:]
synonym: "TN saccharide" RELATED [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-CBQIKETKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28037

[Term]
id: CHEBI:28497
name: N-acetyl-beta-D-galactosamine
alt_id: CHEBI:44496
alt_id: CHEBI:7166
alt_id: CHEBI:21576
def: "An N-acetyl-D-galactosamine having beta-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "N-Acetyl-beta-D-galactosamine" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-beta-D-galactosamine" EXACT [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28037

[Term]
id: CHEBI:24271
name: glucosamines
is_a: CHEBI:24586

[Term]
id: CHEBI:5417
name: glucosamine
synonym: "glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucosamin" RELATED [ChEBI:]
synonym: "Glukosamin" RELATED [ChEBI:]
synonym: "Glucosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-glucose" RELATED [KEGG COMPOUND:]
synonym: "GlcN" RELATED [JCBN:]
synonym: "2-amino-2-deoxyglucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24271

[Term]
id: CHEBI:17315
name: D-glucosamine
alt_id: CHEBI:12961
def: "An amino sugar whose structure comprises D-glucose having an amino substituent at position 2." []
synonym: "D-GlcN" RELATED [JCBN:]
synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-D-2-deoxyglucose" RELATED [ChEBI:]
synonym: "2-deoxy-2-amino-D-glucose" RELATED [ChEBI:]
synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:5417

[Term]
id: CHEBI:21638
name: N-acylglucosamine
synonym: "N-acylglucosamine" EXACT [ChEBI:]
synonym: "N-acylglucosamines" RELATED [ChEBI:]
is_a: CHEBI:21656
is_a: CHEBI:24271

[Term]
id: CHEBI:21725
name: N-glycoloylglucosamine
is_a: CHEBI:21726
is_a: CHEBI:21638

[Term]
id: CHEBI:27459
name: N-glycoloyl-D-glucosamine
alt_id: CHEBI:21721
alt_id: CHEBI:7287
def: "A N-glycoloylglucosamine that has formula C8H15NO7." []
synonym: "2-deoxy-2-glycoloylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-glycoloylamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Glycolyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KSWRTSFNOKOHBE-ZQLGFOCFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21725

[Term]
id: CHEBI:9288
name: streptozocin
def: "An antibiotic that is produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals." []
synonym: "streptozocin" RELATED INN [KEGG DRUG:]
synonym: "streptozocinum" RELATED INN [DrugBank:]
synonym: "estreptozocina" RELATED INN [ChemIDplus:]
synonym: "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylurea" RELATED [ChemIDplus:]
synonym: "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "Streptozocinium" RELATED [DrugBank:]
synonym: "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose" RELATED [ChEBI:]
synonym: "streptozocine" RELATED INN [DrugBank:]
synonym: "N-D-Glucosyl-(2)-N&#39;-nitrosomethylharnstoff" RELATED [ChemIDplus:]
synonym: "Streptozotocin" RELATED [ChemIDplus:]
synonym: "C8H15N3O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21638

[Term]
id: CHEBI:17274
name: aldehydo-N-acyl-D-glucosamine
alt_id: CHEBI:7226
alt_id: CHEBI:12476
def: "The open-chain form of an N-acyl-D-glucosamine." []
synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC([*])=O)C=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21638

[Term]
id: CHEBI:59640
name: N-acetylglucosamine
def: "An N-acylglucosamine where the N-acyl group is specified as acetyl." []
synonym: "N-acetylglucosamines" RELATED [ChEBI:]
is_a: CHEBI:21601
is_a: CHEBI:21638

[Term]
id: CHEBI:17411
name: aldehydo-N-acetyl-D-glucosamine
alt_id: CHEBI:12563
alt_id: CHEBI:58134
alt_id: CHEBI:21517
alt_id: CHEBI:12455
alt_id: CHEBI:7123
def: "The open-chain form of N-acetyl-D-glucosamine." []
synonym: "D-GlcNAc" RELATED [JCBN:]
synonym: "2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylchitosamine" RELATED [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBLBDJOUHNCFQT-LXGUWJNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59640

[Term]
id: CHEBI:506227
name: N-acetyl-D-glucosamine
def: "The pyranose form of N-acetyl-D-glucosamine." []
synonym: "N-Acetylchitosamine" RELATED [DrugBank:]
synonym: "N-acetyl-D-glucosamine" EXACT [UniProt:]
synonym: "GlcNAc" RELATED [DrugBank:]
synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [DrugBank:]
synonym: "2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-RTRLPJTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59640

[Term]
id: CHEBI:28009
name: N-acetyl-beta-D-glucosamine
alt_id: CHEBI:21579
alt_id: CHEBI:7169
alt_id: CHEBI:7140
alt_id: CHEBI:44166
def: "An N-acetyl-D-glucosamine having beta-configuration at the anomeric centre." []
synonym: "2-acetamido-2-deoxyhexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Acetylamino-2-deoxy-D-glucose" RELATED [ChemIDplus:]
synonym: "betaGlcNAc" RELATED [ChEBI:]
synonym: "GlcNAc-beta" RELATED [ChEBI:]
synonym: "N-Acetyl-D-glucosamine" RELATED [ChemIDplus:]
synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [ChemIDplus:]
synonym: "Acetylglucosamine" RELATED [ChemIDplus:]
synonym: "N-acetylglucosamine" RELATED [ChemIDplus:]
synonym: "N-Acetyl-beta-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-FMDGEEDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:506227

[Term]
id: CHEBI:63120
name: N-acyl-D-glucosamine
def: "The pyranose form of an N-acyl-D-glucosamine." []
synonym: "N-Acyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:21638

[Term]
id: CHEBI:63121
name: N-acyl-beta-D-glucosamine
def: "An N-acyl-D-glucosamine that has beta-configuration at the anomeric centre." []
synonym: "N-acyl-beta-D-glucosamines" RELATED [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:63120

[Term]
id: CHEBI:37876
name: O-acylglucosamine
synonym: "O-acylglucosamines" RELATED [ChEBI:]
is_a: CHEBI:24271

[Term]
id: CHEBI:25166
name: mannosamine
synonym: "mannosamines" RELATED [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:16062
name: N-acyl-D-mannosamine
alt_id: CHEBI:12479
alt_id: CHEBI:57625
alt_id: CHEBI:12583
alt_id: CHEBI:7229
alt_id: CHEBI:21641
synonym: "N-Acyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25166
is_a: CHEBI:21656

[Term]
id: CHEBI:21727
name: N-glycoloylmannosamine
synonym: "C8H15NO7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21726
is_a: CHEBI:16062

[Term]
id: CHEBI:28255
name: N-glycolyl-D-mannosamine
alt_id: CHEBI:7288
alt_id: CHEBI:21722
def: "A N-glycoloylmannosamine that has formula C8H15NO7." []
synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Glycolyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "Glycolyl-D-mannosamine" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISMNOIMBJZMCCK-SJNFNFGESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21727

[Term]
id: CHEBI:63153
name: N-acetyl-D-mannosamine
def: "An N-acetylmannosamine having D-configuration." []
synonym: "N-acetylmannosamine" RELATED [ChEBI:]
synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "ManNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-ZTVVOAFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:16062
is_a: CHEBI:21601
is_a: CHEBI:62164

[Term]
id: CHEBI:63154
name: N-acetyl-beta-D-mannosamine
def: "An N-acetyl-D-mannosamine having beta-configuration at its anomeric centre." []
synonym: "2-acetamido-2-deoxy-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-ManNAc" RELATED [ChEBI:]
synonym: "N-acetyl-beta-mannosamine" RELATED [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63153

[Term]
id: CHEBI:62164
name: N-acetylmannosamine
def: "Any mannosamine carrying an N-acetyl substituent" []
synonym: "N-acetylmannosamines" RELATED [ChEBI:]
is_a: CHEBI:25166
is_a: CHEBI:21601

[Term]
id: CHEBI:41112
name: N-acetyl-alpha-D-mannosamine
def: "An N-acetylmannosamine having pyranose form and alpha-D-configuration." []
synonym: "alpha-ManAc" RELATED [ChEBI:]
synonym: "2-acetylamino-alpha-D-2-deoxy-mannopyranose" RELATED [ChEBI:]
synonym: "2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE" RELATED [PDBeChem:]
synonym: "alpha-D-ManpAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-mannose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-ManAc" RELATED [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-UOLFYFMNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62164

[Term]
id: CHEBI:17122
name: aldehydo-N-acetyl-D-mannosamine
alt_id: CHEBI:12573
alt_id: CHEBI:21538
alt_id: CHEBI:7141
alt_id: CHEBI:12459
alt_id: CHEBI:58019
def: "An N-acetylmannosamine in open-chain aldehyde form with D-configuration." []
synonym: "N-acetyl-D-mannosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ManNAc" RELATED [ChEBI:]
synonym: "N-acetyl-D-mannosamine" RELATED [UniProt:]
synonym: "N-Acetyl-D-mannosamine" RELATED [KEGG COMPOUND:]
synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBLBDJOUHNCFQT-XAMCCFCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62164

[Term]
id: CHEBI:62324
name: D-mannosamine
def: "Any mannosamine having D-configuration" []
synonym: "D-mannosamines" RELATED [ChEBI:]
is_a: CHEBI:25166

[Term]
id: CHEBI:27503
name: aldehydo-D-mannosamine
alt_id: CHEBI:21055
alt_id: CHEBI:4207
def: "A D-mannosamine in open-chain aldehydo-form." []
synonym: "D-ManN" RELATED [JCBN:]
synonym: "D-(+)-Mannosamine" RELATED [ChemIDplus:]
synonym: "Manosamine" RELATED [ChemIDplus:]
synonym: "2-amino-2-deoxymannose" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "D-Mannosamine" RELATED [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-KVTDHHQDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62324

[Term]
id: CHEBI:62325
name: 2-amino-2-deoxy-D-mannopyranose
def: "A D-mannosamine in cyclic pyranose form." []
synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "D-Mannosamine" RELATED [KEGG COMPOUND:]
synonym: "2-amino-2-deoxymannopyranose" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-CBPJZXOFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62324

[Term]
id: CHEBI:21656
name: N-acyl-hexosamine
synonym: "N-acyl-hexosamine" EXACT [ChEBI:]
synonym: "N-acyl-hexosamines" RELATED [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:21601
name: N-acetyl-hexosamine
synonym: "N-acetyl-hexosamine" EXACT [ChEBI:]
synonym: "N-acetyl-hexosamines" RELATED [ChEBI:]
is_a: CHEBI:21656

[Term]
id: CHEBI:21726
name: N-glycoloyl-hexosamine
is_a: CHEBI:21656

[Term]
id: CHEBI:24587
name: hexosaminide
synonym: "hexosaminide" EXACT [ChEBI:]
synonym: "hexosaminides" RELATED [ChEBI:]
is_a: CHEBI:24586
is_a: CHEBI:24400

[Term]
id: CHEBI:20954
name: D-galactosaminide
synonym: "D-galactosaminides" RELATED [ChEBI:]
synonym: "D-galactosaminide" EXACT [ChEBI:]
is_a: CHEBI:24587

[Term]
id: CHEBI:28761
name: N-acetyl-D-galactosaminide
alt_id: CHEBI:21505
alt_id: CHEBI:7113
synonym: "N-acetyl-D-galactosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-D-galactosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:20954
is_a: CHEBI:28000

[Term]
id: CHEBI:28257
name: N-acetyl-alpha-D-galactosaminide
alt_id: CHEBI:21572
alt_id: CHEBI:7162
synonym: "N-acetyl-alpha-D-galactosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-alpha-D-galactosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:28761

[Term]
id: CHEBI:28495
name: D-galactosyl-N-acetyl-alpha-D-galactosaminide
alt_id: CHEBI:4150
alt_id: CHEBI:20972
is_a: CHEBI:28257
is_a: CHEBI:35319

[Term]
id: CHEBI:60310
name: 4-nitrophenyl N-acetyl-alpha-D-galactosaminide
def: "An N-acetyl-alpha-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position." []
synonym: "p-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" RELATED [ChemIDplus:]
synonym: "4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-nitrophenyl N-acetyl-alpha-D-galactosaminide" EXACT [ChEBI:]
synonym: "alpha-D-GalNAc-OC6H4NO2-p" RELATED [ChEBI:]
synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMRLTNCLYHKQCK-RGDJUOJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28257

[Term]
id: CHEBI:44096
name: methyl N-acetyl-alpha-D-galactosaminide
def: "An N-acetyl-alpha-D-galactosaminide having a methyl substituent at the anomeric position." []
synonym: "alphaGalNAcOMe" RELATED [ChEBI:]
synonym: "methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-OMe" RELATED [ChEBI:]
synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAcalpha1->OMe" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-OMe" RELATED [ChEBI:]
synonym: "methyl N-acetyl-alpha-D-galactosaminide" EXACT [ChEBI:]
synonym: "C9H17NO6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEVOCXOZYFLVKN-ZEBDFXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28257

[Term]
id: CHEBI:60314
name: methyl N-acetyl-beta-D-galactosaminide
def: "An N-acetyl-beta-D-galactosaminide having a methyl substituent at the anomeric position." []
synonym: "methyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEVOCXOZYFLVKN-SYHAXYEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28257

[Term]
id: CHEBI:28451
name: N-acetyl-beta-D-galactosaminide
alt_id: CHEBI:21577
alt_id: CHEBI:7167
synonym: "N-acetyl-beta-D-galactosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-beta-D-galactosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:28761

[Term]
id: CHEBI:38406
name: 4-nitrophenyl N-acetyl-beta-D-galactosaminide
alt_id: CHEBI:60309
def: "An N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position." []
synonym: "4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMRLTNCLYHKQCK-RKQHYHRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28451

[Term]
id: CHEBI:35373
name: D-glucosaminide
alt_id: CHEBI:20997
alt_id: CHEBI:4165
synonym: "D-glucosaminides" RELATED [ChEBI:]
synonym: "D-Glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C12H24N2O10(C6H11NO3)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24587

[Term]
id: CHEBI:28401
name: N-acetyl-D-glucosaminide
alt_id: CHEBI:21523
alt_id: CHEBI:7129
synonym: "N-acetyl-D-glucosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-D-glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:35373
is_a: CHEBI:28000

[Term]
id: CHEBI:61631
name: N-acetyl-beta-D-glucosaminide
def: "Any N-acetyl-D-glucosaminide having beta-configuration at the anomeric centre." []
synonym: "N-acetyl-beta-D-glucosaminides" RELATED [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:28401

[Term]
id: CHEBI:61632
name: phenyl N-acetyl-beta-D-glucosaminide
def: "An N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent." []
synonym: "phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyl beta-N-acetyl-D-glucosaminide" RELATED [ChEBI:]
synonym: "phenyl 2-acetamido-2-deoxy-beta-D-glucoside" RELATED [ChEBI:]
synonym: "Phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "C14H19NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUJDLWWYFIZERS-DHGKCCLASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61631

[Term]
id: CHEBI:62659
name: ethyl N-acetyl-beta-D-glucosaminide
def: "An N-acetyl-beta-D-glucosaminide having ethyl as the anomeric substituent." []
synonym: "ethyl beta-N-acetyl-D-glucosaminide" RELATED [ChEBI:]
synonym: "ethyl 2-acetamido-2-deoxy-beta-D-glucoside" RELATED [ChEBI:]
synonym: "ethyl-beta-N-acetylglucosaminide" RELATED [ChEBI:]
synonym: "ethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-ethyl-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "ethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "ethyl 2-(acetylamino)-2-deoxy-beta-D-glucoside" RELATED [ChEBI:]
synonym: "C10H19NO6" RELATED FORMULA [ChEBI:]
synonym: "CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H19NO6/c1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRABAWXNIPSDEF-VVULQXIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61631

[Term]
id: CHEBI:27425
name: N-acetyl-alpha-D-glucosaminide
alt_id: CHEBI:21574
alt_id: CHEBI:7164
def: "Any N-acetyl-D-glucosaminide having alpha-configuration at the anomeric centre." []
synonym: "N-acetyl-alpha-D-glucosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:28401

[Term]
id: CHEBI:61628
name: phenyl N-acetyl-alpha-D-glucosaminide
def: "An N-acetyl-alpha-D-glucosaminide having phenyl as the anomeric substituent." []
synonym: "phenyl alpha-N-acetyl-D-glucosaminide" RELATED [ChEBI:]
synonym: "Phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "phenyl 2-acetamido-2-deoxy-alpha-D-glucoside" RELATED [ChEBI:]
synonym: "phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUJDLWWYFIZERS-KSTCHIGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27425

[Term]
id: CHEBI:28000
name: N-acetyl-D-hexosaminide
alt_id: CHEBI:7183
alt_id: CHEBI:21596
synonym: "N-acetyl-D-hexosaminides" RELATED [ChEBI:]
synonym: "N-Acetyl-beta-D-hexosaminide" RELATED [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:24587

[Term]
id: CHEBI:63194
name: D-ravidosamine
def: "A hexosamine having a 3-dimethylamino-3,6-dideoxy-alpha-D-galactose structure, the amino sugar constituent of ravidomycin and other antibiotics." []
synonym: "ravidosamine" RELATED [ChEBI:]
synonym: "3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/t4-,5+,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DIOQKPOBSJVSJS-HNEXDWKRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:63287
name: 3-amino-3,6-dideoxy-alpha-D-galactopyranose
def: "A hexosamine having a 3-amino-3,6-dideoxy-alpha-D-galactose structure." []
synonym: "3-amino-3,6-dideoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-3-deoxy-alpha-D-fucopyranose" RELATED [ChEBI:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINCELAOJGBMQV-PHYPRBDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:32542
name: garosamine
def: "An amino monosaccharide that has formula C7H15NO4." []
synonym: "Gerosamin" RELATED [ChEBI:]
synonym: "Garosamin" RELATED [ChEBI:]
synonym: "3-deoxy-4-C-methyl-3-(methylamino)-L-arabinopyranose" RELATED [ChEBI:]
synonym: "3-deoxy-4-C-methyl-3-methylamino-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "garosamine" EXACT [JCBN:]
synonym: "C7H15NO4" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXWORWYFOFDZLY-FYBJJZIISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60926

[Term]
id: CHEBI:42754
name: beta-garosamine
def: "A garosamine that has formula C7H15NO4." []
synonym: "3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" RELATED [PDBeChem:]
synonym: "C7H15NO4" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VXWORWYFOFDZLY-JWXFUTCRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32542

[Term]
id: CHEBI:46989
name: pentosamine
is_a: CHEBI:60926

[Term]
id: CHEBI:31747
name: kanosamine
def: "An amino monosaccharide comprising 3-deoxy-D-glucose deoxygenated at C-3." []
synonym: "3-Amino-3-deoxyglucose" RELATED [ChemIDplus:]
synonym: "3-amino-3-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Kanosamine" RELATED [KEGG COMPOUND:]
synonym: "Kanosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOEXHEVNPRRHDY-SLPGGIOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60926

[Term]
id: CHEBI:62183
name: beta-anthropyranose
def: "An amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group." []
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthrose" RELATED [ChEBI:]
synonym: "beta-anthrose" RELATED [ChEBI:]
synonym: "C12H23NO6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXOSQKWOPXPGQY-WVTGURRWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60926

[Term]
id: CHEBI:63299
name: carbohydrate derivative
def: "Any organooxygen compound derived from a monosaccharide by reduction of the carbonyl group (alditol), by oxidation of one or more terminal groups to carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom, an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds." []
synonym: "derivatized carbohydrates" RELATED [ChEBI:]
synonym: "derivatized carbohydrate" RELATED [ChEBI:]
synonym: "derivatised carbohydrates" RELATED [ChEBI:]
synonym: "carbohydrate derivatives" RELATED [ChEBI:]
synonym: "derivatised carbohydrate" RELATED [ChEBI:]
is_a: CHEBI:36963

[Term]
id: CHEBI:52782
name: O-acyl carbohydrate
def: "A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent." []
synonym: "O-acyl carbohydrates" RELATED [ChEBI:]
is_a: CHEBI:63299

[Term]
id: CHEBI:23007
name: carbohydrate-containing antibiotic
is_a: CHEBI:63299

[Term]
id: CHEBI:22507
name: aminoglycoside antibiotic
synonym: "aminoglycoside antibiotics" RELATED [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:47779

[Term]
id: CHEBI:42768
name: geneticin
alt_id: CHEBI:33028
alt_id: CHEBI:42764
def: "An aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis  by inhibiting the elongation step in both prokaryotic and eukaryotic cells." []
synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "antibiotic G 418" RELATED [ChemIDplus:]
synonym: "G 418" RELATED [ChemIDplus:]
synonym: "GENETICIN" EXACT [PDBeChem:]
synonym: "C20H40N4O10" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRZYSWJRSDMWLG-CAXSIQPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22507

[Term]
id: CHEBI:20856
name: C-glycoside antibiotic
is_a: CHEBI:23007
is_a: CHEBI:20857

[Term]
id: CHEBI:24392
name: glycolipid antibiotic
synonym: "glycolipid antibiotics" RELATED [ChEBI:]
is_a: CHEBI:23007

[Term]
id: CHEBI:21730
name: N-glycosyl antibiotic
is_a: CHEBI:23007

[Term]
id: CHEBI:26815
name: sugar antibiotic
is_a: CHEBI:23007

[Term]
id: CHEBI:63161
name: glycosyl compound
def: "A carbohydrate derivative arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to an oxygen, carbon, nitrogen or sulfur atom of a separate entity." []
synonym: "glycosyl compounds" RELATED [ChEBI:]
is_a: CHEBI:63299

[Term]
id: CHEBI:24400
name: glycoside
def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, which itself may be derived from a saccharide and chalcogen replacements thereof (RS-, RSe-). The bond between the glycosyl group and the OR group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." []
synonym: "O-glycosides" RELATED [ChEBI:]
synonym: "O-glycoside" RELATED [ChEBI:]
synonym: "glycosides" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycosides" RELATED [ChEBI:]
is_a: CHEBI:63161

[Term]
id: CHEBI:24215
name: gentiobioside
synonym: "gentiobiosides" RELATED [ChEBI:]
synonym: "gentiobioside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24216
name: gentiobiosylthevetoside
synonym: "gentiobiosylthevetoside" EXACT [ChEBI:]
synonym: "gentiobiosylthevetosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:25302
name: methyl glycoside
synonym: "methyl glycoside" EXACT [ChEBI:]
synonym: "methylglycosides" RELATED [ChEBI:]
synonym: "methyl glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:25299
name: methyl glucoside
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25302
is_a: CHEBI:24278

[Term]
id: CHEBI:37657
name: methyl D-glucoside
def: "A methyl glucoside that has formula C7H14O6." []
synonym: "methyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-Methyl-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-WLDMJGECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25299

[Term]
id: CHEBI:320061
name: methyl alpha-D-glucopyranoside
alt_id: CHEBI:42974
def: "An alpha-D-glucopyranoside having a methyl substituent at the anomeric position." []
synonym: "1-O-methyl-alpha-D-glucoside" RELATED [ChEBI:]
synonym: "alpha-Methyl-D-glucoside" RELATED [ChemIDplus:]
synonym: "Methyl alpha-D-glucoside" RELATED [ChemIDplus:]
synonym: "alpha-Methyl D-glucose ether" RELATED [NIST Chemistry WebBook:]
synonym: "methyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-methyl-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-Methylglucoside" RELATED [ChemIDplus:]
synonym: "1-O-methyl-alpha-D-glucopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-methyl glucoside" RELATED [ChEBI:]
synonym: "Me alpha-Glc" RELATED [ChEBI:]
synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-ZFYZTMLRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22390
is_a: CHEBI:37657

[Term]
id: CHEBI:320055
name: methyl beta-D-glucopyranoside
alt_id: CHEBI:43887
def: "A beta-D-glucopyranoside having a methyl substituent at the anomeric position." []
synonym: "Methyl beta-d-glucoside" RELATED [DrugBank:]
synonym: "1-O-Methyl-beta-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "beta-d-Methylglucopyranoside" RELATED [NIST Chemistry WebBook:]
synonym: "beta-Methylglucoside" RELATED [ChemIDplus:]
synonym: "methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Beta-methyl-d-glucoside" RELATED [DrugBank:]
synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-XUUWZHRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:37657

[Term]
id: CHEBI:25254
name: methyl mannoside
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25169
is_a: CHEBI:25302

[Term]
id: CHEBI:43943
name: methyl alpha-D-mannoside
alt_id: CHEBI:37652
alt_id: CHEBI:44005
alt_id: CHEBI:43940
def: "A methyl mannoside having alpha-configuration at the anomeric centre." []
synonym: "alpha-methyl-D-mannoside" RELATED [ChEBI:]
synonym: "1-O-Methyl-alpha-D-mannopyranoside" RELATED [ChemIDplus:]
synonym: "alpha-Methyl mannopyranoside" RELATED [ChemIDplus:]
synonym: "methyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-alpha-D-mannoside" RELATED [ChemIDplus:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-VEIUFWFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25254
is_a: CHEBI:27535

[Term]
id: CHEBI:37656
name: methyl beta-D-mannoside
def: "A beta-D-mannoside that has formula C7H14O6." []
synonym: "methyl beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-ULQPCXBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25254
is_a: CHEBI:27507

[Term]
id: CHEBI:60982
name: methyl galactoside
def: "A methyl glycoside in which the H of the OH group on C-1 of galactose is replaced by a methyl group." []
synonym: "methylgalactoside" RELATED [ChEBI:]
synonym: "methyl galactosides" RELATED [ChEBI:]
synonym: "methylgalactosides" RELATED [ChEBI:]
is_a: CHEBI:25302
is_a: CHEBI:24163

[Term]
id: CHEBI:25263
name: methyl D-galactoside
synonym: "methyl D-galactoside" EXACT [ChEBI:]
synonym: "methyl D-galactosides" RELATED [ChEBI:]
is_a: CHEBI:20961
is_a: CHEBI:60982

[Term]
id: CHEBI:17540
name: methyl beta-D-galactoside
alt_id: CHEBI:14593
alt_id: CHEBI:25246
alt_id: CHEBI:6855
alt_id: CHEBI:43859
def: "A beta-D-galactopyranoside having a methyl substituent at the anomeric position." []
synonym: "Methylgalactoside" RELATED [ChemIDplus:]
synonym: "methyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl beta-galactoside" RELATED [ChemIDplus:]
synonym: "beta-D-Galactopyranose methyl glycoside" RELATED [ChemIDplus:]
synonym: "GalbetaOMe" RELATED [ChEBI:]
synonym: "Methyl galactoside" RELATED [ChemIDplus:]
synonym: "Methyl beta-D-galactoside" EXACT [KEGG COMPOUND:]
synonym: "Methyl beta-D-galactopyranoside" RELATED [KEGG COMPOUND:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-VOQCIKJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:25263

[Term]
id: CHEBI:55507
name: methyl alpha-D-galactoside
alt_id: CHEBI:40667
def: "An alpha-D-galactopyranoside having a methyl substituent at the anomeric position." []
synonym: "alpha-methyl D-galactopyranoside" RELATED [ChEBI:]
synonym: "alpha-methylgalactoside" RELATED [ChEBI:]
synonym: "alpha-methyl D-galactoside" RELATED [ChEBI:]
synonym: "Me-alpha-Gal" RELATED [ChEBI:]
synonym: "methyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-METHYL-D-GALACTOSIDE" RELATED [PDBeChem:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-PZRMXXKTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46953
is_a: CHEBI:25263

[Term]
id: CHEBI:61213
name: methyl beta-D-tyvelopyranoside
def: "A methyl glycoside having beta-D-tyvelose as the glycoside component." []
synonym: "beta-D-Tyv-OMe" RELATED [ChEBI:]
synonym: "methyl beta-D-tyveloside" RELATED [ChEBI:]
synonym: "beta-D-Tyv-OCH3" RELATED [ChEBI:]
synonym: "methyl 3,6-dideoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 3,6-dideoxy-beta-D-arabino-hexoside" RELATED [ChEBI:]
synonym: "C7H14O4" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRIBCYZSKHETPK-JRTVQGFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:62136
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe
def: "A methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages." []
synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1,3-Gal-beta1,4GlcNAc-beta1-O-Me" RELATED [ChEBI:]
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe" RELATED [ChEBI:]
synonym: "methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C43H73N3O31" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H73N3O31/c1-11(53)44-20-26(59)33(17(8-50)70-38(20)66-4)74-42-31(64)36(24(57)15(6-48)68-42)77-40-22(46-13(3)55)28(61)35(19(10-52)72-40)75-43-32(65)37(25(58)16(7-49)69-43)76-39-21(45-12(2)54)27(60)34(18(9-51)71-39)73-41-30(63)29(62)23(56)14(5-47)67-41/h14-43,47-52,56-65H,5-10H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WCFHRGBAIRKQMX-BEAGYCNWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:63229
name: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-OMe
def: "A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy." []
synonym: "GalNAcalpha1->3GalNAcbeta1->OMe" RELATED [ChEBI:]
synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaGalNAc(1->3)betaGalNAcOMe" RELATED [ChEBI:]
synonym: "methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranoside" RELATED [IUPAC:]
synonym: "methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminide" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-OMe" RELATED [ChEBI:]
synonym: "C17H30N2O11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCJXKIBXIHQTEP-BNTHRHBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:63230
name: alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-OMe
def: "A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy." []
synonym: "alphaGalNAc(1->3)alphaGalNAcOMe" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3GalNAcalpha1->OMe" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-OMe" RELATED [ChEBI:]
synonym: "methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminide" RELATED [ChEBI:]
synonym: "methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranoside" RELATED [IUPAC:]
synonym: "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H30N2O11" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCJXKIBXIHQTEP-VGNHIMHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25302

[Term]
id: CHEBI:25495
name: neohesperidoside
synonym: "neohesperidoside" EXACT [ChEBI:]
synonym: "neohesperidosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:35312
name: pentoside
synonym: "pentoside" EXACT [ChEBI:]
synonym: "pentosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:22601
name: arabinoside
synonym: "arabinosides" RELATED [ChEBI:]
synonym: "arabinoside" EXACT [ChEBI:]
is_a: CHEBI:35312

[Term]
id: CHEBI:46688
name: alpha-D-arabinoside
alt_id: CHEBI:22371
alt_id: CHEBI:10229
synonym: "alpha-D-arabinosides" RELATED [ChEBI:]
synonym: "alpha-D-arabinoside" EXACT [ChEBI:]
synonym: "alpha-D-Arabinoside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22601

[Term]
id: CHEBI:46689
name: methyl alpha-D-arabinoside
def: "An alpha-D-arabinoside that has formula C6H12O5." []
synonym: "methyl alpha-D-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBDGHWFPLXXWRD-ZXXMMSQZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46688

[Term]
id: CHEBI:35376
name: alpha-L-arabinoside
alt_id: CHEBI:10290
alt_id: CHEBI:22421
synonym: "alpha-L-arabinosides" RELATED [ChEBI:]
synonym: "alpha-L-Arabinoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:22601

[Term]
id: CHEBI:37782
name: alpha-L-arabinopyranoside
synonym: "alpha-L-arabinopyranoside" EXACT [ChEBI:]
synonym: "alpha-L-arabinopyranosides" RELATED [ChEBI:]
is_a: CHEBI:35376

[Term]
id: CHEBI:37572
name: alpha-L-arabinofuranoside
alt_id: CHEBI:10287
alt_id: CHEBI:22418
synonym: "alpha-L-arabinofuranosides" RELATED [ChEBI:]
synonym: "alpha-L-Arabinofuranoside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:35376

[Term]
id: CHEBI:43710
name: 4-nitrophenyl alpha-L-arabinofuranoside
is_a: CHEBI:37572
is_a: CHEBI:35716

[Term]
id: CHEBI:28079
name: beta-L-arabinoside
alt_id: CHEBI:10422
alt_id: CHEBI:22818
synonym: "beta-L-arabinosides" RELATED [ChEBI:]
synonym: "beta-L-Arabinoside" EXACT [KEGG COMPOUND:]
is_a: CHEBI:22601

[Term]
id: CHEBI:38315
name: beta-D-arabinoside
synonym: "beta-D-arabinosides" RELATED [ChEBI:]
is_a: CHEBI:22601

[Term]
id: CHEBI:25098
name: lyxoside
synonym: "lyxoside" EXACT [ChEBI:]
synonym: "lyxosides" RELATED [ChEBI:]
is_a: CHEBI:35312

[Term]
id: CHEBI:28539
name: alpha-D-lyxoside
alt_id: CHEBI:10258
alt_id: CHEBI:22401
synonym: "alpha-D-lyxosides" RELATED [ChEBI:]
synonym: "alpha-D-Lyxoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25098

[Term]
id: CHEBI:27350
name: xyloside
synonym: "xylosides" RELATED [ChEBI:]
synonym: "xyloside" EXACT [ChEBI:]
is_a: CHEBI:35312

[Term]
id: CHEBI:27926
name: beta-D-xyloside
alt_id: CHEBI:22815
alt_id: CHEBI:10413
synonym: "beta-D-xylosides" RELATED [ChEBI:]
synonym: "beta-D-xyloside" EXACT [ChEBI:]
synonym: "beta-D-Xyloside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:27350

[Term]
id: CHEBI:35313
name: hexoside
synonym: "hexoside" EXACT [ChEBI:]
synonym: "hexosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24111
name: fructoside
synonym: "fructoside" EXACT [ChEBI:]
synonym: "fructosides" RELATED [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:10370
name: beta-D-fructofuranoside
is_a: CHEBI:24111

[Term]
id: CHEBI:24163
name: galactoside
synonym: "galactoside" EXACT [ChEBI:]
synonym: "galactosides" RELATED [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:20961
name: D-galactoside
synonym: "D-galactoside" EXACT [ChEBI:]
synonym: "D-galactosides" RELATED [ChEBI:]
is_a: CHEBI:24163

[Term]
id: CHEBI:17391
name: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside
alt_id: CHEBI:2105
alt_id: CHEBI:12095
alt_id: CHEBI:20534
def: "A D-galactoside that has formula C22H29NO12." []
synonym: "(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside" RELATED [KEGG COMPOUND:]
synonym: "C22H29NO12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHFRZSJSHFOBOM-AJQUYQQFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:28034
name: beta-D-galactoside
alt_id: CHEBI:22775
alt_id: CHEBI:22776
alt_id: CHEBI:10384
synonym: "a beta-D-galactoside" RELATED [UniProt:]
synonym: "beta-D-galactosides" RELATED [ChEBI:]
synonym: "beta-D-Galactoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:17512
name: methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside
alt_id: CHEBI:25262
alt_id: CHEBI:6862
alt_id: CHEBI:14594
def: "A O-glycosylglycoside that has formula C13H24O10." []
synonym: "methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" RELATED [KEGG COMPOUND:]
synonym: "C13H24O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUPSABSQBFCIOU-IBVRSMRASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034
is_a: CHEBI:35319

[Term]
id: CHEBI:355715
name: 4-nitrophenyl-beta-D-galactoside
alt_id: CHEBI:39586
def: "A beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position." []
synonym: "1-O-(p-nitrophenyl)-beta-D-galactose" RELATED [ChEBI:]
synonym: "4-nitrophenyl-beta-D-galactopyranoside" RELATED [ChEBI:]
synonym: "p-Nitrophenyl-beta-D-galactoside" RELATED [ChemIDplus:]
synonym: "p-Nitrophenyl beta-D-galactopyranoside" RELATED [ChemIDplus:]
synonym: "1-O-(p-nitrophenyl)-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose" RELATED [DrugBank:]
synonym: "1-O-(4-nitrophenyl)-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "4-Nitrophenylgalactoside" RELATED [ChemIDplus:]
synonym: "4-Nitrophenyl-beta-D-galactopyranoside" RELATED [ChemIDplus:]
synonym: "4-nitrophenyl-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(4-nitrophenyl)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C12H15NO8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFBHRQDFSNCLOZ-YBXAARCKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28034

[Term]
id: CHEBI:28250
name: 6-O-acetyl-beta-D-galactoside
alt_id: CHEBI:13616
alt_id: CHEBI:2167
alt_id: CHEBI:20694
synonym: "6-O-acetyl-beta-D-galactosides" RELATED [ChEBI:]
synonym: "6-Acetyl-beta-D-galactoside" RELATED [KEGG COMPOUND:]
synonym: "C8H13O7R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:28034

[Term]
id: CHEBI:46704
name: methyl 6-O-acetyl-beta-D-galactoside
def: "A 6-O-acetyl-beta-D-galactoside that has formula C9H16O7." []
synonym: "methyl 6-O-acetyl-beta-D-galactoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16O7" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBSHTCWJMNLCFN-QMGXLNLGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28250

[Term]
id: CHEBI:46953
name: alpha-D-galactoside
synonym: "alpha-D-galactosides" RELATED [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:546840
name: 4-nitrophenyl-alpha-D-galactoside
def: "An alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position." []
synonym: "p-Nitrophenyl alpha-D-galactopyranoside" RELATED [ChemIDplus:]
synonym: "p-nitrophenyl-alpha-D-galactopyranoside" RELATED [ChEBI:]
synonym: "4-nitrophenyl-alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(p-nitrophenyl)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "1-O-(p-nitrophenyl)-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "4-nitrophenyl-alpha-D-galactopyranoside" RELATED [ChEBI:]
synonym: "1-O-(4-nitrophenyl)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "p-nitrophenyl-alpha-D-galactoside" RELATED [ChEBI:]
synonym: "1-O-(4-nitrophenyl)-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "C12H15NO8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFBHRQDFSNCLOZ-IIRVCBMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46953

[Term]
id: CHEBI:53483
name: 2-deoxy-D-galactoside
def: "A D-galactoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." []
synonym: "2-deoxy-D-galactosides" RELATED [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:53482
name: 2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol
def: "A 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage." []
synonym: "HPG-Beta2-N2" RELATED [ChemIDplus:]
synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-fucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H27NO10" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTJYIQPAPFUOJH-PJGGRFLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53483

[Term]
id: CHEBI:24278
name: glucoside
synonym: "glucosides" RELATED [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:35436
name: D-glucoside
alt_id: CHEBI:4173
alt_id: CHEBI:21009
synonym: "D-glucosides" RELATED [ChEBI:]
synonym: "D-Glucoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24278

[Term]
id: CHEBI:22390
name: alpha-D-glucoside
synonym: "alpha-D-glucoside" EXACT [ChEBI:]
synonym: "alpha-D-glucosides" RELATED [ChEBI:]
is_a: CHEBI:35436
is_a: CHEBI:60979

[Term]
id: CHEBI:37449
name: 2-deoxy-alpha-D-glucoside
alt_id: CHEBI:1085
alt_id: CHEBI:19562
synonym: "2-deoxy-alpha-D-glucosides" RELATED [ChEBI:]
synonym: "2-Deoxy-alpha-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "2-deoxy-alpha-D-arabino-hexosides" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:19555
is_a: CHEBI:22390

[Term]
id: CHEBI:46706
name: methyl 2-deoxy-alpha-D-glucoside
def: "A 2-deoxy-alpha-D-glucoside that has formula C7H14O5." []
synonym: "methyl 2-deoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O5" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALVCNIYMNWSLKX-LXGUWJNJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37449

[Term]
id: CHEBI:53628
name: 2,6-dideoxy-alpha-D-glucoside
def: "An alpha-D-glucoside deoxygenated at C-2 and C-6." []
is_a: CHEBI:22390

[Term]
id: CHEBI:7489
name: neamine
alt_id: CHEBI:481318
alt_id: CHEBI:46591
def: "2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group." []
synonym: "2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin" RELATED [ChemIDplus:]
synonym: "4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:]
synonym: "Neamine" EXACT [KEGG COMPOUND:]
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neomycin A" RELATED [KEGG COMPOUND:]
synonym: "neamine" EXACT [ChEMBL:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYJXFKPQNSDJLI-HKEUSBCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53628
is_a: CHEBI:47779

[Term]
id: CHEBI:22798
name: beta-D-glucoside
synonym: "beta-D-glucoside" EXACT [ChEBI:]
synonym: "beta-D-glucosides" RELATED [ChEBI:]
is_a: CHEBI:35436
is_a: CHEBI:60980

[Term]
id: CHEBI:28603
name: (+)-syringaresinol beta-D-glucoside
alt_id: CHEBI:48
alt_id: CHEBI:18456
def: "A beta-D-glucoside that has formula C28H36O13." []
synonym: "(+)-Syringaresinol O-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acanthoside B" RELATED [KEGG COMPOUND:]
synonym: "C28H36O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WEKCEGQSIIQPAQ-IRBNZIFYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:20346
name: cinnamyl alcohol beta-D-glucoside
synonym: "cinnamyl alcohol beta-D-glucosides" RELATED [ChEBI:]
synonym: "cinnamyl alcohol beta-D-glucoside" EXACT [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:17074
name: cycasin
alt_id: CHEBI:14043
alt_id: CHEBI:3986
alt_id: CHEBI:23441
def: "A beta-D-glucoside that has formula C8H16N2O7." []
synonym: "Methylazoxymethanol glucoside" RELATED [ChemIDplus:]
synonym: "Methylazoxymethyl-b-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "(methyl-ONN-azoxy)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucosyloxyazoxymethane" RELATED [ChemIDplus:]
synonym: "Cycasin" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHLRMABUJXBLCK-IRCVIWNGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:37424
name: sterol 3-beta-D-glucoside
alt_id: CHEBI:9267
alt_id: CHEBI:26769
synonym: "sterol 3-beta-D-glucosides" RELATED [ChEBI:]
synonym: "Sterol 3-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "sterol 3-beta-D-glucoside" EXACT [ChEBI:]
is_a: CHEBI:61655
is_a: CHEBI:22798

[Term]
id: CHEBI:25963
name: phenanthryl beta-D-glucopyranoside
synonym: "phenanthryl beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "phenanthryl beta-D-glucopyranosides" RELATED [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:25961

[Term]
id: CHEBI:19593
name: 2-hydroxy-1-phenanthryl beta-D-glucopyranoside
def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O7." []
synonym: "2-hydroxyphenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:]
synonym: "C20H20O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZPVCCLYHPVIAO-NUABRCLCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25963

[Term]
id: CHEBI:2375
name: (-)-syringaresinol O,O'-bis(beta-D-glucoside)
synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" RELATED [JCBN:]
synonym: "Acanthoside D" RELATED [KEGG COMPOUND:]
synonym: "(-)-Syringaresinol di-beta-D-glucoside" RELATED [KEGG COMPOUND:]
synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" EXACT IUPAC_NAME [IUPAC:]
synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFDULTAFAQRACT-NYYYOYJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798

[Term]
id: CHEBI:55457
name: genistin 4',6''-disulfate
def: "A bisulfonated derivative of genistin." []
synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfo-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "genistin 4',6''-disulfate" EXACT [ChEBI:]
synonym: "C21H20O16S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGZJAQZQOABSPV-CMWLGVBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:55452

[Term]
id: CHEBI:61318
name: cyanidin 3-O-beta-D-glucoside betaine
def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3." []
synonym: "cyanidin 3-O-beta-D-glucoside" RELATED [UniProt:]
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenium-5-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H20O11" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: is_conjugate_base_of CHEBI:28426
is_a: CHEBI:51978

[Term]
id: CHEBI:62053
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcOBn
def: "A trisaccharide that is the benzyl glycoside of alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc." []
synonym: "benzyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpOBn" RELATED [JCBN:]
synonym: "C25H38O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H38O16/c26-6-11-14(29)16(31)18(33)24(37-11)41-22-15(30)12(7-27)38-25(20(22)35)40-21-13(8-28)39-23(19(34)17(21)32)36-9-10-4-2-1-3-5-10/h1-5,11-35H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBDMBUCEVVLURG-PVPAYKMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:22798

[Term]
id: CHEBI:62771
name: beta-D-gentiobiosyl beta-D-glucosyl crocetin
def: "A diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose." []
synonym: "(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate" RELATED [IUPAC:]
synonym: "tricrocin" RELATED [HMDB:]
synonym: "beta-D-gentiobiosyl beta-D-glucosyl crocetin" EXACT [UniProt:]
synonym: "1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [HMDB:]
synonym: "trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester" RELATED [ChEBI:]
synonym: "trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester" RELATED [ChEBI:]
synonym: "C38H54O19" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZSBHMFVVLYIQQ-DRVLGOCHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:51307

[Term]
id: CHEBI:19555
name: 2-deoxy-D-glucoside
def: "A D-glucoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." []
synonym: "2-deoxy-D-glucosides" RELATED [ChEBI:]
is_a: CHEBI:35436

[Term]
id: CHEBI:53484
name: 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol
def: "A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." []
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPG-Beta2-N3" RELATED [ChEBI:]
synonym: "C16H30N2O11" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12-,13+,14+,15+,16?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKLNVEONUQARCW-NKENICJASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:19555

[Term]
id: CHEBI:60979
name: alpha-glucoside
def: "A glucoside in which the anomeric carbon of the glycosidic bond is in an alpha configuration" []
synonym: "alpha-glucosides" RELATED [ChEBI:]
is_a: CHEBI:24278

[Term]
id: CHEBI:60980
name: beta-glucoside
def: "A glucoside in which the anomeric carbon of the glycosidic bond is in a beta configuration" []
synonym: "beta-glucosides" RELATED [ChEBI:]
is_a: CHEBI:24278

[Term]
id: CHEBI:25169
name: mannoside
synonym: "mannoside" EXACT [ChEBI:]
synonym: "mannosides" RELATED [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:27535
name: alpha-D-mannoside
alt_id: CHEBI:22405
alt_id: CHEBI:10262
synonym: "alpha-D-mannosides" RELATED [ChEBI:]
synonym: "alpha-D-Mannoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25169

[Term]
id: CHEBI:27507
name: beta-D-mannoside
alt_id: CHEBI:22808
alt_id: CHEBI:10407
synonym: "beta-D-mannosides" RELATED [ChEBI:]
synonym: "beta-D-Mannoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25169

[Term]
id: CHEBI:35314
name: glycosiduronic acid
synonym: "glycosiduronic acid" EXACT [ChEBI:]
synonym: "glycosiduronic acids" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24177
name: galactosiduronic acid
synonym: "galactosiduronic acids" RELATED [ChEBI:]
is_a: CHEBI:35314

[Term]
id: CHEBI:27699
name: polygalacturonide
alt_id: CHEBI:8304
alt_id: CHEBI:26183
synonym: "Polygalacturonide" EXACT [KEGG COMPOUND:]
synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24177

[Term]
id: CHEBI:15445
name: [(1->4)-alpha-D-galacturonide]n
alt_id: CHEBI:10804
alt_id: CHEBI:136
alt_id: CHEBI:18502
synonym: "(1,4-alpha-D-Galacturonide)n-1" RELATED [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Galacturonide)n" RELATED [KEGG COMPOUND:]
synonym: "HO(C6H8O6)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:27699

[Term]
id: CHEBI:24302
name: glucosiduronic acid
def: "Any substance produced by linking glucuronic acid to another substance via a glycosidic bond." []
synonym: "glucuronide" RELATED [ChEBI:]
synonym: "glucosiduronic acids" RELATED [ChEBI:]
is_a: CHEBI:35314

[Term]
id: CHEBI:52773
name: alpha-D-glucosiduronic acid
alt_id: CHEBI:22396
alt_id: CHEBI:13777
alt_id: CHEBI:10253
def: "A glucosiduronic acid in which the glucuronic moiety has alpha-D stereochemistry." []
synonym: "alpha-D-glucuronosides" RELATED [ChEBI:]
synonym: "alpha-D-Glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24302

[Term]
id: CHEBI:15341
name: beta-D-glucosiduronic acid
alt_id: CHEBI:13701
alt_id: CHEBI:10404
alt_id: CHEBI:22803
synonym: "beta-D-glucuronides" RELATED [ChEBI:]
synonym: "beta-D-glucosiduronic acids" RELATED [ChEBI:]
synonym: "acceptor beta-D-glucuronoside" RELATED [UniProt:]
synonym: "beta-D-Glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "Glucuronide" RELATED [KEGG COMPOUND:]
synonym: "Acceptor beta-D-glucuronoside" RELATED [KEGG COMPOUND:]
synonym: "beta-D-Glucuronide" RELATED [KEGG COMPOUND:]
synonym: "beta-D-glucuronosides" RELATED [ChEBI:]
synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24302

[Term]
id: CHEBI:32663
name: tamoxifen N-beta-D-glucosiduronic acid
def: "A beta-D-glucosiduronic acid that has formula C32H38NO7." []
synonym: "tamoxifen N-glucuronide" RELATED [ChEBI:]
synonym: "N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H38NO7" RELATED FORMULA [ChEBI:]
synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKFQQYJAYUAYES-DTMHFWPESA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:32636
name: acetaminophen O-beta-D-glucosiduronic acid
def: "A beta-D-glucosiduronic acid that has formula C14H17NO8." []
synonym: "Acetaminophen glucuronide" RELATED [ChemIDplus:]
synonym: "Paracetamol glucuronide" RELATED [ChemIDplus:]
synonym: "4-acetamidophenyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H17NO8" RELATED FORMULA [COMe:]
synonym: "CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPROLSVTVHAQLE-BYNIDDHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:26763
name: steroid glucosiduronic acid
synonym: "steroid glucosiduronic acid" EXACT [ChEBI:]
synonym: "steroid glucosiduronic acids" RELATED [ChEBI:]
is_a: CHEBI:24302

[Term]
id: CHEBI:32649
name: N-hydroxy-4-aminobiphenyl O-glucuronide
def: "A glucosiduronic acid that is the O-glucuronide of N-hydroxy-4-aminobiphenyl." []
synonym: "N-hydroxy-4-aminobiphenyl glucuronide" RELATED [ChEBI:]
synonym: "1-O-([1,1'-biphenyl-4-yl]amino)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19NO7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMRVFYHUKNMTTC-RPUYLAQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24302

[Term]
id: CHEBI:35315
name: deoxy hexoside
synonym: "deoxy hexosides" RELATED [ChEBI:]
synonym: "deoxy hexoside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24119
name: fucoside
synonym: "fucoside" EXACT [ChEBI:]
synonym: "fucosides" RELATED [ChEBI:]
is_a: CHEBI:35315

[Term]
id: CHEBI:27525
name: alpha-D-fucoside
alt_id: CHEBI:22372
alt_id: CHEBI:10230
synonym: "alpha-D-fucosides" RELATED [ChEBI:]
synonym: "alpha-D-Fucoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24119

[Term]
id: CHEBI:28349
name: alpha-L-fucoside
alt_id: CHEBI:13778
alt_id: CHEBI:10291
alt_id: CHEBI:22422
synonym: "alpha-L-fucosides" RELATED [ChEBI:]
synonym: "alpha-L-Fucoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24119

[Term]
id: CHEBI:38345
name: 4-aminophenyl alpha-L-fucoside
def: "An alpha-L-fucoside that has formula C12H17NO5." []
synonym: "4-aminophenyl 6-deoxy-alpha-L-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17NO5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CITVZWPAGDTXQI-SQKFTNEHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28349

[Term]
id: CHEBI:28419
name: beta-D-fucoside
alt_id: CHEBI:10377
alt_id: CHEBI:22770
synonym: "beta-D-fucosides" RELATED [ChEBI:]
synonym: "beta-D-Fucoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24119

[Term]
id: CHEBI:44419
name: 2-nitrophenyl beta-D-fucoside
alt_id: CHEBI:38347
alt_id: CHEBI:44415
def: "A beta-D-fucoside that has formula C12H15NO7." []
synonym: "ONPF" RELATED [ChemIDplus:]
synonym: "2-nitrophenyl 6-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15NO7" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWRPIVXPHLYETN-BVWHHUJWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28419

[Term]
id: CHEBI:26547
name: rhamnoside
synonym: "rhamnosides" RELATED [ChEBI:]
synonym: "rhamnoside" EXACT [ChEBI:]
is_a: CHEBI:35315

[Term]
id: CHEBI:27848
name: alpha-L-rhamnoside
alt_id: CHEBI:22426
alt_id: CHEBI:10294
synonym: "6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnosides" RELATED [ChEBI:]
synonym: "alpha-L-Rhamnoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26547

[Term]
id: CHEBI:27426
name: beta-L-rhamnoside
alt_id: CHEBI:10425
alt_id: CHEBI:22820
synonym: "6-deoxy-beta-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-rhamnosides" RELATED [ChEBI:]
synonym: "beta-L-Rhamnoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
is_a: CHEBI:26547

[Term]
id: CHEBI:36800
name: digitoxoside
is_a: CHEBI:35315

[Term]
id: CHEBI:35319
name: O-glycosylglycoside
synonym: "O-glycosylglycoside" EXACT [ChEBI:]
synonym: "O-glycosylglycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:19946
name: xylosylglycoside
synonym: "xylosylglycoside" EXACT [ChEBI:]
synonym: "xylosylglycosides" RELATED [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:27351
name: xylosylgalactoside
synonym: "xylosylgalactoside" EXACT [ChEBI:]
synonym: "xylosylgalactosides" RELATED [ChEBI:]
is_a: CHEBI:19946

[Term]
id: CHEBI:27352
name: xylosylglucoside
synonym: "xylosylglucoside" EXACT [ChEBI:]
synonym: "xylosylglucosides" RELATED [ChEBI:]
is_a: CHEBI:19946

[Term]
id: CHEBI:26548
name: rhamnosylglucoside
synonym: "rhamnosylglucosides" RELATED [ChEBI:]
synonym: "rhamnosylglucoside" EXACT [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:26587
name: rutinoside
synonym: "rutinoside" EXACT [ChEBI:]
synonym: "rutinosides" RELATED [ChEBI:]
is_a: CHEBI:26548

[Term]
id: CHEBI:28402
name: quercetin 3-(2G-xylosylrutinoside)
alt_id: CHEBI:8701
alt_id: CHEBI:26477
is_a: CHEBI:26587

[Term]
id: CHEBI:38091
name: spirostanyl glycoside
synonym: "spirostanyl glycoside" EXACT [ChEBI:]
synonym: "spirostanyl glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:47779
name: aminoglycoside
synonym: "aminoglycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:43670
name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[2-O-\{2-[(3-aminopropyl)amino]ethyl\}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
is_a: CHEBI:47779

[Term]
id: CHEBI:43466
name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-\{[(3R)-piperidin-3-ylmethyl]amino\}ethyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
is_a: CHEBI:47779

[Term]
id: CHEBI:7508
name: framycetin
alt_id: CHEBI:44577
def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B." []
synonym: "Neomycin B" RELATED [KEGG COMPOUND:]
synonym: "framycetine" RELATED INN [ChemIDplus:]
synonym: "Fradiomycin B" RELATED [KEGG COMPOUND:]
synonym: "Framycetin" EXACT [ChemIDplus:]
synonym: "framicetina" RELATED INN [ChemIDplus:]
synonym: "framycetinum" RELATED INN [ChemIDplus:]
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H46N6O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47779

[Term]
id: CHEBI:53634
name: neomycin C
def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C." []
synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H46N6O13" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGBHMTALBVVCIT-VZXHOKRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47779

[Term]
id: CHEBI:50021
name: anthemis glycoside
def: "Glycosides occurring within the genus Anthemis L., the second largest genus in Compositae." []
synonym: "anthemis glycosides" RELATED [ChEBI:]
synonym: "anthemis glycoside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:2748
name: anthemis glycoside B
def: "An anthemis glycoside that has formula C34H41NO17." []
synonym: "[6-O-(4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthemis glycoside B" EXACT [KEGG COMPOUND:]
synonym: "C34H41NO17" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](OC(C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19?,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HIRMPNNQGZEXOM-PKPAZREKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50021

[Term]
id: CHEBI:2747
name: anthemis glycoside A
def: "An anthemis glycoside that has formula C39H49NO21." []
synonym: "phenyl[6-O-(4-O-{(2E)-3-[4-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthemis glycoside A" EXACT [KEGG COMPOUND:]
synonym: "C39H49NO21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\\C=C\\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](OC(C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21?,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVPIOFYEBVTHHT-VVAAGVRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50021

[Term]
id: CHEBI:50274
name: secoiridoid glycoside
synonym: "secoiridoid glycoside" EXACT [ChEBI:]
synonym: "secoiridoid glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:2622
name: amarogentin
def: "A secoiridoid glycoside that has formula C29H30O13." []
synonym: "Amarogentin" EXACT [KEGG COMPOUND:]
synonym: "(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C29H30O13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBOVHQOUSDWAPQ-WTONXPSSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50274

[Term]
id: CHEBI:50485
name: cellobioside
synonym: "cellobiosides" RELATED [ChEBI:]
synonym: "cellobioside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61655
name: steroid glycoside
def: "Any glycoside derived from a hydroxysteroid." []
synonym: "glycosyl steroids" RELATED [ChEBI:]
synonym: "sterol glycoside" RELATED [ChEBI:]
synonym: "steroidal glycosides" RELATED [ChEBI:]
synonym: "steryl glycosides" RELATED [ChEBI:]
synonym: "sterol glycosides" RELATED [ChEBI:]
synonym: "steroid glycosides" RELATED [ChEBI:]
synonym: "glycosteroid" RELATED [ChEBI:]
synonym: "glycosyl steroid" RELATED [ChEBI:]
synonym: "glycosteroids" RELATED [ChEBI:]
synonym: "steroidal glycoside" RELATED [ChEBI:]
synonym: "steryl glycoside" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:61754
name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-OPr
def: "A branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively." []
synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-OPr" RELATED [ChEBI:]
synonym: "propyl 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranoside" RELATED [ChEBI:]
synonym: "propyl N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnoside" RELATED [ChEBI:]
synonym: "propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranoside" RELATED [IUPAC:]
synonym: "C23H41NO14" RELATED FORMULA [ChEBI:]
synonym: "CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41NO14/c1-5-6-33-23-20(38-22-18(32)17(31)13(27)8(2)34-22)19(14(28)9(3)35-23)37-21-12(24-10(4)26)16(30)15(29)11(7-25)36-21/h8-9,11-23,25,27-32H,5-7H2,1-4H3,(H,24,26)/t8-,9-,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLAPISCIYDFYOT-MCPWQSSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:62285
name: 3-O-sulfo-beta-D-GlcA-(1->3)-1-O-allyl-D-Gal
def: "A glycoside comprising 3-O-sulfo-D-glucose linked beta(1->3) to allyl D-galactoside." []
synonym: "prop-2-en-1-yl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "allyl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside" RELATED [IUPAC:]
synonym: "C15H24O15S" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H24O15S/c1-2-3-26-14-8(19)10(6(17)5(4-16)27-14)28-15-9(20)11(30-31(23,24)25)7(18)12(29-15)13(21)22/h2,5-12,14-20H,1,3-4H2,(H,21,22)(H,23,24,25)/t5-,6+,7+,8-,9-,10+,11+,12+,14?,15-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWASFJCNAMXZRA-NNRCWHNVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:53548
name: methyl 3-(\{2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl\}sulfanyl)propanoate
def: "A tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]-ethyl moiety." []
synonym: "methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO13S" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO13S/c1-9(24)21-13-18(34-20-17(29)16(28)14(26)10(7-22)33-20)15(27)11(8-23)32-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BOPULQLGJBVLHZ-DWCRUEOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:63026
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OEt
def: "A glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position." []
synonym: "ethyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OEt" RELATED [ChEBI:]
synonym: "Galalpha1-4Galbeta1-4GlcNAcbeta-OEt" RELATED [ChEBI:]
synonym: "ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H39NO16" RELATED FORMULA [ChEBI:]
synonym: "CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H39NO16/c1-3-34-20-11(23-7(2)27)13(29)18(9(5-25)36-20)38-22-17(33)15(31)19(10(6-26)37-22)39-21-16(32)14(30)12(28)8(4-24)35-21/h8-22,24-26,28-33H,3-6H2,1-2H3,(H,23,27)/t8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILUQAXPWNXAQT-BBFYYQRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:23436
name: cyanogenic glycoside
def: "A glycoside in which the aglycone contains a cyanide group. A cyanogenic glycoside can release poisonous hydrogen cyanide if acted upon by some enzyme." []
synonym: "cyanogenic glycosides" RELATED [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:20857
name: C-glycosyl compound
def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." []
synonym: "C-glycosides" RELATED [ChEBI:]
synonym: "C-glycosyl compounds" RELATED [ChEBI:]
synonym: "C-glycoside" RELATED [ChEBI:]
is_a: CHEBI:63161

[Term]
id: CHEBI:37086
name: C-nucleoside
is_a: CHEBI:20857

[Term]
id: CHEBI:36991
name: C-glycosyl pyrimidine
synonym: "C-glycosyl pyrimidines" RELATED [ChEBI:]
is_a: CHEBI:37086

[Term]
id: CHEBI:26366
name: pseudouridines
is_a: CHEBI:36991

[Term]
id: CHEBI:25339
name: methylpseudouridine
is_a: CHEBI:26366

[Term]
id: CHEBI:19068
name: 1-methylpseudouridine
is_a: CHEBI:25339

[Term]
id: CHEBI:19231
name: 2'-O-methylpseudouridine
is_a: CHEBI:25339

[Term]
id: CHEBI:17802
name: pseudouridine
alt_id: CHEBI:14964
alt_id: CHEBI:8610
alt_id: CHEBI:26364
def: "A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine." []
synonym: "5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(beta-D-ribofuranosyl)uracil" RELATED [ChEBI:]
synonym: "Psi-uridine" RELATED [ChEBI:]
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" RELATED [ChEBI:]
synonym: "Pseudouridine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26366

[Term]
id: CHEBI:50699
name: oligosaccharide
alt_id: CHEBI:7758
alt_id: CHEBI:25679
def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." []
synonym: "an oligosaccharide" RELATED [UniProt:]
synonym: "Oligosaccharide" EXACT [KEGG COMPOUND:]
synonym: "oligosacarido" RELATED [ChEBI:]
synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oligosacaridos" RELATED [IUPAC:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:63299

[Term]
id: CHEBI:53463
name: heptasaccharide
def: "An oligosaccharide comprising seven monomeric monosaccharide units." []
synonym: "heptasaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:53462
name: Fuc-alpha-(1->6)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc
def: "A branched heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage." []
synonym: "alpha-L-fucopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMXF(6)" RELATED [ChEBI:]
synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76N2O34/c1-10-21(54)28(61)32(65)41(72-10)71-9-18-36(26(59)19(39(68)73-18)46-11(2)51)78-40-20(47-12(3)52)27(60)35(16(6-50)76-40)79-44-34(67)37(25(58)17(77-44)8-70-42-33(66)29(62)23(56)14(4-48)74-42)80-45-38(30(63)24(57)15(5-49)75-45)81-43-31(64)22(55)13(53)7-69-43/h10,13-45,48-50,53-68H,4-9H2,1-3H3,(H,46,51)(H,47,52)/t10-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39?,40+,41+,42+,43+,44+,45-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUVQZZJEDHPPPT-MSRHXBGBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:53467
name: alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc
alt_id: CHEBI:53491
def: "A branched heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." []
synonym: "MMXF" RELATED [ChEBI:]
synonym: "MMXF(3)" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Xyl-(1->2)-[alpha-D-Man-(1->6)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "Xylbeta1->2(Manalpha1->6)(Manalpha1->3)Manbeta1->4GlcNAcbeta1->4(Fucalpha1->3)GlcNAc" RELATED [ChEBI:]
synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDCWMKJVKMPGDB-MYQRWESPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:59215
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
def: "A branched heptasaccharide consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." []
synonym: "GT1a carbohydrate moiety" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)6-58(106-47,55(92)93)107-48-36(83)25(11-67)98-52(40(48)87)102-44-32(63-18(4)74)51(97-24(10-66)35(44)82)101-43-28(14-70)99-53(100-42-27(13-69)96-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-20(76)30(61-16(2)72)46(105-59)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQOVJZWEOYBBET-PZNLBNHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:59221
name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc
def: "A branched heptasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residues attached to both galactoses via alpha-(2->3) linkages." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAc-GD1a carbohydrate moiety" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C56H92N4O42" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H92N4O42/c1-14(68)57-27-18(72)5-55(53(86)87,99-44(27)31(76)20(74)7-61)101-46-38(83)51(95-40-24(11-65)90-48(85)37(82)36(40)81)93-26(13-67)42(46)97-50-30(60-17(4)71)43(34(79)23(10-64)92-50)98-52-39(84)47(41(25(12-66)94-52)96-49-29(59-16(3)70)35(80)33(78)22(9-63)91-49)102-56(54(88)89)6-19(73)28(58-15(2)69)45(100-56)32(77)21(75)8-62/h18-52,61-67,72-85H,5-13H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,86,87)(H,88,89)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCMSKXCJWXHQAI-VRYPMZJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:59225
name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
def: "A heptasaccharide corresponding to the carbohydrate portion of ganglioside GT1b." []
synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GT1b carbohydrate moiety" RELATED [ChEBI:]
synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IHIFHCCZLOZYNI-PZNLBNHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463
is_a: CHEBI:22483

[Term]
id: CHEBI:59034
name: alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc
def: "The heptasaccharide portion of the N-glycan phytohemaglutinin (PHA)." []
synonym: "PHA N-glycan" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [ChEBI:]
synonym: "Fucp-(1->3)-Manp-(1->3)-[Manp-(1->6)]-[Xylp-(1->2)]-Manp-(1->4)-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "untreated phytohemagglutinin N-glycan" RELATED [ChEBI:]
synonym: "untreated PHA N-glycan" RELATED [ChEBI:]
synonym: "alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc" EXACT [ChEBI:]
synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDCWMKJVKMPGDB-KWQUQPGISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:61087
name: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-L-Hepp-(1->5)-alpha-Kdo
def: "A branched heptasaccharide corresponding to the core oligosaccharide of the L1 immunotype of Neisseria meningitidis." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C50H87N2O43P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H87N2O43P/c1-12(60)52-21-24(67)22(65)17(8-56)82-43(21)93-42-40(95-96(79,80)81-3-2-51)31(74)33(14(62)5-53)86-48(42)91-39-32(75)47(87-34-13(61)4-50(78,49(76)77)94-36(34)16(64)7-55)88-35(15(63)6-54)41(39)92-46-30(73)27(70)38(20(11-59)85-46)90-45-29(72)26(69)37(19(10-58)84-45)89-44-28(71)25(68)23(66)18(9-57)83-44/h13-48,53-59,61-75,78H,2-11,51H2,1H3,(H,52,60)(H,76,77)(H,79,80)/t13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,50-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KQVCZTXMANQCKU-PFZLQFBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:61332
name: alpha-L-Fucp-(1->2)-[3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]2
def: "A branched heptasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end." []
synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "H. pylori P466 LPS O-antigen" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)2 (LFuc)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C46H78N2O33" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78N2O33/c1-10-21(55)26(60)30(64)42(69-10)78-36-19(47-13(4)53)40(68)72-17(8-51)34(36)76-45-33(67)38(25(59)16(7-50)73-45)80-41-20(48-14(5)54)37(79-43-31(65)27(61)22(56)11(2)70-43)35(18(9-52)75-41)77-46-39(29(63)24(58)15(6-49)74-46)81-44-32(66)28(62)23(57)12(3)71-44/h10-12,15-46,49-52,55-68H,6-9H2,1-5H3,(H,47,53)(H,48,54)/t10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOYFBGKOMRFQPC-FELDWXRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:53463

[Term]
id: CHEBI:61815
name: alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp
def: "A branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." []
synonym: "alpha-D-Gal-(1->2)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:]
synonym: "Gal(1-2)Gal(1-6)-[Gal(1-2)]Gal(1-3)[Man(1-2)-Man(1-6)]Man" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->2)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp" RELATED [IUPAC:]
synonym: "alpha-D-Gal-(1->2)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:]
synonym: "alpha-Gal(1-2)-alpha-Gal(1-6)-[alpha-Gal(1-2)]-alpha-Gal(1-3)[alpha-Man(1-2)-alpha-Man(1-6)]-alpha-Man" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Galp(1-2)-alpha-Galp(1-6)-[alpha-Galp(1-2)]-alpha-Galp(1-3)[alpha-Manp(1-2)-alpha-Manp(1-6)]-alpha-Manp" RELATED [ChEBI:]
synonym: "C42H72O36" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H72O36/c43-1-8-15(48)22(55)28(61)37(69-8)76-33-25(58)18(51)11(4-46)72-40(33)66-6-13-20(53)27(60)35(78-39-30(63)24(57)17(50)10(3-45)71-39)42(74-13)75-32-21(54)14(68-36(65)31(32)64)7-67-41-34(26(59)19(52)12(5-47)73-41)77-38-29(62)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKNCMDDWQNEQSA-NUTJDVAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:62009
name: maltoheptaose heptasaccharide
def: "A heptasaccharide comprised of seven D-glucose residues connected by alpha(1->4) linkages." []
synonym: "maltoheptaoses" RELATED [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:61954
name: alpha-maltoheptaose
def: "A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." []
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H72O36" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNABBHGYYMZMOA-AHIHXIOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62009

[Term]
id: CHEBI:62010
name: maltoheptaose
def: "A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:]
synonym: "C42H72O36" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHZITDGOAFCURV-VVTKTIMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62009

[Term]
id: CHEBI:62144
name: beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-alpha-D-Manp
def: "A heptasaccharide in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2)." []
synonym: "beta-D-glucopyranuronosyl-(1->2)-6-O-acetyl-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H68O36" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H68O36/c1-8(46)65-7-14-17(51)22(56)32(76-39-26(60)21(55)23(57)31(75-39)35(62)63)40(71-14)73-29-19(53)13(4-45)70-42(34(29)78-38-25(59)16(50)10(48)6-67-38)74-30-20(54)12(3-44)69-41(33(30)77-37-24(58)15(49)9(47)5-66-37)72-28-18(52)11(2-43)68-36(64)27(28)61/h9-34,36-45,47-61,64H,2-7H2,1H3,(H,62,63)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+,38+,39+,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAWBTAIPPSZFSQ-CBGITOPBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:62295
name: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc
def: "A heptasaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups." []
synonym: "beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "(GlcNAc)4 (Man)3" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "C50H84N4O36" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44?,45+,46+,47+,48+,49+,50-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WYUKJASPBYYQRJ-LGLGTWNCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53463

[Term]
id: CHEBI:62673
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched heptasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position." []
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "Blood group type 1 chain ALe(b)" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)78-35-18(9-53)76-42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)20(48-13(4)55)36(35)79-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIGYQJIRYYXQCI-NJJYVYPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:22485
is_a: CHEBI:53463

[Term]
id: CHEBI:62674
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched heptasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position." []
synonym: "Blood group type 1 chain ALe(y)" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "C46H78N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)79-36-20(48-13(4)55)42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)76-18(9-53)35(36)78-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UGVAELUUOPUPLC-NJJYVYPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:22485
is_a: CHEBI:53463

[Term]
id: CHEBI:53495
name: D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol
def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages." []
synonym: "HPG-Beta2-N6" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H69N5O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H69N5O26/c1-12(51)41-17(6-46)34(69-40-26(45-16(5)55)33(63)36(22(10-50)68-40)71-39-24(43-14(3)53)31(61)29(59)20(8-48)66-39)27(57)18(56)11-64-37-25(44-15(4)54)32(62)35(21(9-49)67-37)70-38-23(42-13(2)52)30(60)28(58)19(7-47)65-38/h17-40,46-50,56-63H,6-11H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEMKYWCTWHPNFW-GULFZJIVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:53500
name: D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol
def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages." []
synonym: "HPG-Beta2-N7b" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H89N5O34/c1-14-31(69)38(76)40(78)51(81-14)90-45-29(56-19(6)66)47(85-25(11-61)43(45)88-48-27(54-17(4)64)36(74)34(72)23(9-59)83-48)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)46(91-52-41(79)39(77)32(70)15(2)82-52)44(26(12-62)86-50)89-49-28(55-18(5)65)37(75)35(73)24(10-60)84-49/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47?,48?,49?,50?,51?,52?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTRMCNRIZOQICT-NCFQHVMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:53501
name: D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol
def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage." []
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-6-deoxy-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[6-deoxy-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPG-Beta2-N8" RELATED [ChEBI:]
synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H89N5O34/c1-14-31(69)39(77)41(79)51(81-14)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)45(90-49-29(56-19(6)66)44(36(74)25(11-61)85-49)89-47-27(54-17(4)64)37(75)34(72)23(9-59)83-47)43(26(12-62)86-50)88-52-46(40(78)32(70)15(2)82-52)91-48-28(55-18(5)65)38(76)35(73)24(10-60)84-48/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47?,48?,49?,50?,51?,52?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIHPFIYIIHMXNU-BODOAIGJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:53499
name: D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol
def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage." []
synonym: "HPG-Beta2-N7a" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[6-deoxy-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H79N5O30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H79N5O30/c1-13-29(63)36(70)37(71)46(73-13)81-41-28(51-18(6)61)45(77-24(11-56)40(41)80-44-26(49-16(4)59)34(68)32(66)22(9-54)75-44)78-38(19(7-52)47-14(2)57)30(64)20(62)12-72-42-27(50-17(5)60)35(69)39(23(10-55)76-42)79-43-25(48-15(3)58)33(67)31(65)21(8-53)74-43/h13,19-46,52-56,62-71H,7-12H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t13-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42?,43?,44?,45?,46?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DGNPKBLOCYSIMC-ZVEYZVCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:35368
name: hexasaccharide
def: "An oligosaccharide comprising six monomeric monosaccharide units." []
synonym: "hexasaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:28554
name: alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-glucosyl beta-fructoside
alt_id: CHEBI:22452
alt_id: CHEBI:10281
is_a: CHEBI:35368

[Term]
id: CHEBI:59618
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan." []
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-30(23(53)17(47)10(4-40)61-35)67-36-29(22(52)16(46)11(5-41)62-36)66-33-25(55)26(18(48)12(6-42)59-33)63-34-28(21(51)15(45)9(3-39)60-34)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTPNFLWDUYVKEU-NUPSYLCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:59626
name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan." []
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)26(31(56)57-7)63-33-28(22(52)16(46)9(3-39)59-33)65-35-30(24(54)18(48)11(5-41)61-35)67-36-29(23(53)17(47)12(6-42)62-36)66-34-27(21(51)15(45)10(4-40)60-34)64-32-25(55)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHUAZJAOXIRZBG-WUVDAFMYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:59942
name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
def: "A hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." []
synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:]
synonym: "C31H52O25" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52O25/c1-45-26-19(41)16(38)12(52-26)6-46-27-22(44)23(54-31-25(18(40)11(5-35)51-31)56-29-21(43)15(37)9(3-33)49-29)13(53-27)7-47-30-24(17(39)10(4-34)50-30)55-28-20(42)14(36)8(2-32)48-28/h8-44H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAYYTHHFWYQHCF-HTJATZLESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:61855
name: amino hexasaccharide
def: "A hexasaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." []
synonym: "amino hexasaccharides" RELATED [ChEBI:]
is_a: CHEBI:22483
is_a: CHEBI:35368

[Term]
id: CHEBI:59482
name: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)]-L-glycero-alpha-D-manno-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo
def: "A branched heptasaccharide corresponding to the inner core of lipolysaccharide from Neisseria meningitidis." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo" RELATED [ChEBI:]
synonym: "C44H73NO36" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H73NO36/c1-11(52)45-21-25(62)24(61)20(10-51)72-37(21)77-35-27(64)26(63)29(15(55)6-47)73-40(35)76-34-28(65)39(74-31(17(57)8-49)36(34)78-38-23(60)13(53)2-12(5-46)71-38)75-33-19(4-43(70,41(66)67)80-32(33)18(58)9-50)79-44(42(68)69)3-14(54)22(59)30(81-44)16(56)7-48/h12-40,46-51,53-65,70H,2-10H2,1H3,(H,45,52)(H,66,67)(H,68,69)/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39+,40+,43+,44+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UXSCZCBXLCOSIS-YOAWHWQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:59222
name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
def: "The carbohydrate portion of ganglioside GD1b." []
synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:]
synonym: "GD1b carbohydrate moiety" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,86-38(23)26(64)17(63)6-52)85-20(9-55)29(67)39-24(50-13(2)59)16(62)5-48(87-39,46(76)77)88-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(28(66)19(8-54)79-42)84-43-33(71)30(68)27(65)18(7-53)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,47+,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVUYXSSSMJZMFW-ZXGMIDBASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:59209
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc
def: "A branched hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2" RELATED [KEGG GLYCAN:]
synonym: "GD1a carbohydrate moiety" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTEVUKRIOKYPOS-BPDFYASDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:59471
name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
def: "A branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown." []
synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-mannopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GAS CWPS Hexasaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranosyl-(1-> 3)-6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "Hexa 2" RELATED [ChEBI:]
synonym: "C40H68N2O27" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O27/c1-9-19(47)27(55)28(56)38(60-9)69-34-32(67-37-18(42-14(6)46)26(54)24(52)16(8-44)64-37)22(50)12(4)62-40(34)65-30-20(48)11(3)61-39(29(30)57)68-33-31(21(49)10(2)59-35(33)58)66-36-17(41-13(5)45)25(53)23(51)15(7-43)63-36/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZZOKZMGQDMCAE-XQZFLANJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:61343
name: alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end)." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "LNDFH I" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "LND-I" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "Lacto-N-difucohexaose I" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lacto-N-difucohexaitol I" RELATED [KEGG GLYCAN:]
synonym: "LDFH-I" RELATED [KEGG GLYCAN:]
synonym: "C38H65NO29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)65-29-14(7-43)63-34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)15(39-10(3)44)30(29)66-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQNFGIWYOACERD-OCQMRBNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61855

[Term]
id: CHEBI:61325
name: [3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]2
def: "A six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage." []
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)2 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "H. pylori NCT11637 LPS O-antigen" RELATED [ChEBI:]
synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)68-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)67-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJLQREXDIICPSS-FFTXTBMESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61855

[Term]
id: CHEBI:53469
name: Fuc-alpha-(1->3)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc
def: "A branched amino heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." []
synonym: "M0XF(3)" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbohydrate moiety of bromelain" RELATED [ChEBI:]
synonym: "MUXF" RELATED [ChEBI:]
synonym: "C39H66N2O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UNMLVGNWZDHBRA-UFAVQCRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:53465
name: Fuc-alpha-(1->3)-[Man-alpha-(1->3)-[Man-alpha-(1->6)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc
def: "A branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." []
synonym: "MMF(3)" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H68N2O30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35?,36-,37-,38-,39+,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTUCPVGHGILPNY-JSZKFYPPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:53464
name: Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)-GlcNAc
def: "A branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage" []
synonym: "MMX" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H66N2O30" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-38-29(59)32(22(52)16(67-38)8-62-36-28(58)25(55)20(50)12(3-42)64-36)70-39-33(26(56)21(51)13(4-43)65-39)71-37-27(57)19(49)11(48)7-61-37/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34?,35+,36+,37+,38+,39-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ULDYNDXQTZMTII-XHOBQLJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:61356
name: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H65NO29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)66-30-15(39-10(3)44)34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)63-14(7-43)29(30)65-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMRXKGQXEFZPHZ-OCQMRBNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61855

[Term]
id: CHEBI:60172
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc
def: "A branched amino hexasaccharide, which is a constituent of human breast milk." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "LNnH" RELATED [KEGG GLYCAN:]
synonym: "Lacto-N-neohexaose" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)31(70-38-28(59)24(55)19(50)11(3-43)65-38)14(6-46)67-36(17)63-8-16-21(52)34(30(61)40(69-16)72-33-13(5-45)64-35(62)27(58)26(33)57)73-37-18(42-10(2)49)23(54)32(15(7-47)68-37)71-39-29(60)25(56)20(51)12(4-44)66-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NPPRJALWPIXIHO-PNCMPRLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:60171
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc
def: "A branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk." []
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "Lacto-N-hexaose" RELATED [ChemIDplus:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "Galbeta1-4GlcNAcbeta1-6(Galbeta1-3GlcNAcbeta1-3)Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "LNH" RELATED [KEGG GLYCAN:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(70-38-28(59)24(55)19(50)11(3-43)66-38)15(7-47)68-36(17)63-8-16-22(53)34(30(61)40(69-16)71-32-14(6-46)64-35(62)27(58)26(32)57)73-37-18(42-10(2)49)33(21(52)13(5-45)65-37)72-39-29(60)25(56)20(51)12(4-44)67-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDWGIAAFQACISG-QZBWVFMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:61858
name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc
def: "A branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWNZKSDDFGKCQB-CPUHNLPISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:61859
name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H65NO31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO31/c1-8(45)39-15-19(49)31(69-37-26(56)21(51)17(47)10(3-41)63-37)14(7-60-35-27(57)23(53)30(13(6-44)65-35)67-36-25(55)20(50)16(46)9(2-40)62-36)66-34(15)70-32-18(48)11(4-42)64-38(28(32)58)68-29-12(5-43)61-33(59)24(54)22(29)52/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIHCIELQPRKLJY-SOAVRPOHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:61833
name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
def: "A branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc." []
synonym: "alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-[alpha-Fuc-(1->2)-alpha-Fuc-(1->3)]-beta-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "C40H68N2O27" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O27/c1-9-19(47)24(52)28(56)37(59-9)68-33-26(54)21(49)11(3)61-39(33)66-31-18(42-14(6)46)36(64-15(7-43)23(31)51)65-30-16(8-44)63-35(58)17(41-13(5)45)32(30)67-40-34(27(55)22(50)12(4)62-40)69-38-29(57)25(53)20(48)10(2)60-38/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPPXJCGCNVGUKN-NTLLQDEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:61597
name: [8)-alpha-Neu5Ac-(2->]6
def: "An N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n  where n = 6)." []
synonym: "[alpha-Neu5Ac-(2->8)]6" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C66H104N6O49" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H104N6O49/c1-19(79)67-37-25(85)7-61(110,55(98)99)116-50(37)44(93)32(14-74)111-63(57(102)103)9-27(87)39(69-21(3)81)52(118-63)46(95)34(16-76)113-65(59(106)107)11-29(89)41(71-23(5)83)54(120-65)48(97)36(18-78)115-66(60(108)109)12-30(90)42(72-24(6)84)53(121-66)47(96)35(17-77)114-64(58(104)105)10-28(88)40(70-22(4)82)51(119-64)45(94)33(15-75)112-62(56(100)101)8-26(86)38(68-20(2)80)49(117-62)43(92)31(91)13-73/h25-54,73-78,85-97,110H,7-18H2,1-6H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,61+,62+,63+,64+,65+,66+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZDLNRIFYKAUMD-LMWMMHCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61599
is_a: CHEBI:61855

[Term]
id: CHEBI:62313
name: alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a  beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2,3Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta" RELATED [ChEBI:]
synonym: "C43H72N2O33" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@H](C[C@H](O)[C@H]1NC(C)=O)C(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H72N2O33/c1-10(52)44-20-12(54)3-14(68-34(20)22(56)13(55)4-46)38(66)74-36-24(58)16(6-48)72-43(30(36)64)77-35-21(45-11(2)53)40(70-15(5-47)23(35)57)78-37-25(59)17(7-49)71-42(31(37)65)76-33-19(9-51)73-41(29(63)27(33)61)75-32-18(8-50)69-39(67)28(62)26(32)60/h12-37,39-43,46-51,54-65,67H,3-9H2,1-2H3,(H,44,52)(H,45,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42+,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AODGMGZATONJCF-XCEGCHCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:62329
name: [6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3
def: "An amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues." []
synonym: "alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc" RELATED [ChEBI:]
synonym: "[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc" RELATED [ChEBI:]
synonym: "C51H83N3O40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLMXUBZDKZXNRQ-ZQCGYBDTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:62331
name: [6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3
def: "An amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues." []
synonym: "alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3" RELATED [ChEBI:]
synonym: "[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid" RELATED [IUPAC:]
synonym: "alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc" RELATED [ChEBI:]
synonym: "C51H83N3O40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLMXUBZDKZXNRQ-HQOZEHAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855

[Term]
id: CHEBI:62477
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown." []
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucos" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galalpha1->4Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "C38H65NO30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33?,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTDZRNBIPFWIHJ-DXXWINOZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:62362
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp having beta-configuration at the reducing end anomeric centre." []
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H65NO30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTDZRNBIPFWIHJ-ZJDBQKCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62477

[Term]
id: CHEBI:62504
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown." []
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "para-Lacto-N-neohexaose" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)30(69-38-27(59)24(56)19(51)11(3-43)64-38)15(7-47)67-36(17)72-33-20(52)12(4-44)65-39(28(33)60)70-31-16(8-48)68-37(18(23(31)55)42-10(2)50)73-34-21(53)13(5-45)66-40(29(34)61)71-32-14(6-46)63-35(62)26(58)25(32)57/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35?,36+,37+,38+,39+,40+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTVHXMGRNOOVTB-IXBJWXGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61855

[Term]
id: CHEBI:62506
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc
def: "A linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages." []
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)3 (GlcNAc)3" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H71N3O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)73-41-30(63)35(23(56)14(5-47)68-41)75-39-21(45-12(3)54)27(60)34(18(9-51)71-39)74-42-31(64)36(24(57)15(6-48)69-42)76-38-20(44-11(2)53)26(59)33(17(8-50)70-38)72-40-29(62)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37?,38+,39+,40+,41+,42+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJQVFOVYADRURS-BBFKTFLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:62520
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp
def: "A linear amino tetrasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown." []
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucose" RELATED [ChEBI:]
synonym: "LDFH-II" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glcp" RELATED [ChEBI:]
synonym: "LND-II" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucose" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose" RELATED [IUPAC:]
synonym: "Lacto-N-difucohexaose II" RELATED [KEGG GLYCAN:]
synonym: "LNDFH II" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-[6-deoxy-alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H65NO29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H65NO29/c1-8-16(45)20(49)23(52)35(58-8)64-28-14(7-43)63-34(15(39-10(3)44)30(28)66-37-25(54)22(51)18(47)11(4-40)61-37)67-31-19(48)12(5-41)62-38(27(31)56)65-29-13(6-42)60-33(57)26(55)32(29)68-36-24(53)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMYPRRDPOMGEAK-XWDFSUOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22485

[Term]
id: CHEBI:62536
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position." []
synonym: "ALe(b)" RELATED [ChEBI:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)67-30-16(8-46)66-37(69-32-22(52)14(6-44)63-35(60)29(32)59)18(42-12(4)48)31(30)68-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANBQYFIVLNNZCU-CQCLMDPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62539
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position." []
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "ALe(y)" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H68N2O29" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)68-31-18(42-12(4)48)37(69-32-22(52)14(6-44)63-35(60)29(32)59)66-16(8-46)30(31)67-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJEIWANWUXWZQA-CQCLMDPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62644
name: alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-alpha-D-GalpNAc-(1->4)-alpha-D-Manp
def: "A branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue)." []
synonym: "alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucosyl-(1->3)-[alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-[alpha-D-Glc-(1->3)-alpha-D-GalNAc-(1->4)-alpha-D-Glc-(1->4)]-alpha-D-GalNAc-(1->4)-alpha-D-Man" RELATED [ChEBI:]
synonym: "C40H68N2O31" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H68N2O31/c1-9(49)41-17-33(72-38-27(59)22(54)19(51)11(3-43)65-38)21(53)13(5-45)64-36(17)70-31-15(7-47)68-40(29(61)25(31)57)71-32-16(8-48)67-37(69-30-14(6-46)63-35(62)26(58)24(30)56)18(42-10(2)50)34(32)73-39-28(60)23(55)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXWRIHIPENPKBW-FHAYVMRFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22484

[Term]
id: CHEBI:62686
name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc
def: "A branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." []
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C43H72N2O33" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C43H72N2O33/c1-10-21(55)25(59)29(63)39(68-10)76-36-26(60)23(57)15(6-47)71-41(36)75-33-20(45-12(3)52)38(70-16(7-48)24(33)58)74-32-18(9-50)72-40(73-31-17(8-49)69-37(65)28(62)27(31)61)30(64)35(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,43-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZUOSHNDAQUEQC-SKOACJTOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61855
is_a: CHEBI:22484

[Term]
id: CHEBI:61813
name: alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp
def: "A branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." []
synonym: "alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->2)-alpha-Gal-(1->6)-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:]
synonym: "alpha-Galp-(1->2)-alpha-Galp-(1->6)-alpha-Galp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)66-29-22(50)15(43)9(3-39)62-35(29)57-5-11-17(45)21(49)26(54)34(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-36-30(23(51)16(44)10(4-40)63-36)67-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFFAXAFWRDKWGL-PBPXNNQYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:61819
name: alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp
def: "A branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively." []
synonym: "alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:]
synonym: "alpha-Gal(1->6)-[alpha-Gal(1->2)]-alpha-Gal(1->3)-[alpha-Man(1->2)-alpha-Man(1->6)]-alpha-Man" RELATED [ChEBI:]
synonym: "Gal(1->6)[Gal(1->2)]Gal(1->3)[Man(1->2)Man(1->6)]Man" RELATED [ChEBI:]
synonym: "Gal(1-6)[Gal(1-2)]Gal(1-3)[Man(1-2)Man(1-6)]Man" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:]
synonym: "alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man" RELATED [ChEBI:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)57-5-11-17(45)23(51)30(67-34-26(54)21(49)15(43)9(3-39)62-34)36(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-35-29(22(50)16(44)10(4-40)63-35)66-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHYHTNGLYAVUTP-ZGCHXXJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:62007
name: maltohexaose hexasaccharide
def: "A hexasaccharide comprised of six D-glucose residues connected by alpha(1->4) linkages." []
synonym: "maltohexaoses" RELATED [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:61953
name: alpha-maltohexaose
def: "A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [ChEBI:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCIBBXPLUVYKCH-QXVNYKTNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62007

[Term]
id: CHEBI:27445
name: maltohexaose
alt_id: CHEBI:6667
alt_id: CHEBI:25141
def: "A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." []
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltohexaose" EXACT [KEGG COMPOUND:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DJMVHSOAUQHPSN-KZSASMRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62007

[Term]
id: CHEBI:62191
name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp
def: "A linear hexasaccharide consisting of D-mannosyl residues connected sequentially by beta-(1->2)-, beta-(1->2)-, alpha-(1->3)-, alpha-(1->2)- and alpha-(1->2)-linkages." []
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-28(21(51)15(45)10(4-40)61-35)66-33-25(55)26(18(48)12(6-42)59-33)63-34-30(23(53)17(47)9(3-39)60-34)67-36-29(22(52)16(46)11(5-41)62-36)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCGPVVYLORSUFA-GABJOYHZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:62971
name: galactohexaose
def: "A hexasaccharide comprised of galactose residues." []
synonym: "galactohexaoses" RELATED [ChEBI:]
is_a: CHEBI:35368

[Term]
id: CHEBI:63147
name: beta(1->3)-D-galactohexaose
def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->3)." []
synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [JCBN:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJPVERCOVSUXRV-YZTZUEBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62971

[Term]
id: CHEBI:63148
name: beta(1->4)-D-galactohexaose
def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->4)." []
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCIBBXPLUVYKCH-ANSIVJPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62971

[Term]
id: CHEBI:63149
name: beta(1->6)-D-galactohexaose
def: "A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->6)." []
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:]
synonym: "C36H62O31" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62O31/c37-1-7-13(38)20(45)26(51)32(63-7)58-3-9-15(40)22(47)28(53)34(65-9)60-5-11-17(42)24(49)30(55)36(67-11)61-6-12-18(43)23(48)29(54)35(66-12)59-4-10-16(41)21(46)27(52)33(64-10)57-2-8-14(39)19(44)25(50)31(56)62-8/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXXZJMXWWIQXLN-NKHUBTAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62971

[Term]
id: CHEBI:59212
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
def: "A branched eight-membered oligosaccharide consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." []
synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GQ1b carbohydrate moiety" RELATED [ChEBI:]
synonym: "C70H113N5O53" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C70H113N5O53/c1-18(84)71-35-23(89)6-67(63(106)107,123-53(35)40(95)27(93)10-76)121-31(14-80)44(99)55-37(73-20(3)86)25(91)8-69(125-55,65(110)111)127-57-43(98)30(13-79)116-61(48(57)103)120-52-39(75-22(5)88)60(115-29(12-78)42(52)97)119-51-34(17-83)117-62(118-50-33(16-82)114-59(105)47(102)46(50)101)49(104)58(51)128-70(66(112)113)9-26(92)38(74-21(4)87)56(126-70)45(100)32(15-81)122-68(64(108)109)7-24(90)36(72-19(2)85)54(124-68)41(96)28(94)11-77/h23-62,76-83,89-105H,6-17H2,1-5H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,67+,68+,69-,70-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSJKIOJNKRDAKQ-UUEDUGPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:59293
name: alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep
def: "A branched eight-membered oligosaccharide consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-D-manno-Hepp" RELATED [ChEBI:]
synonym: "C53H91NO44" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRFUWCYIVPRFJK-AVHGMYRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:59323
name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "An octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end." []
synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H88N2O34" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N2O34/c1-11-24(59)32(67)41(45(73)74-11)85-51-42(33(68)25(60)14(4)79-51)86-46-21(53-18(8)56)38(28(63)16(6)75-46)82-49-37(72)40(29(64)17(7)77-49)84-50-44(35(70)27(62)13(3)78-50)88-52-43(34(69)26(61)15(5)80-52)87-47-22(54-19(9)57)39(30(65)20(10-55)81-47)83-48-36(71)31(66)23(58)12(2)76-48/h11-17,20-52,55,58-73H,10H2,1-9H3,(H,53,56)(H,54,57)/t11-,12-,13-,14-,15-,16-,17-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQBUFOBAJUADCX-MPSBIIHJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:59616
name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-alpha-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc
def: "A highly branched nonasaccharide found on Cry j 1, the major allergen of Cryptomeria japonica pollen." []
synonym: "GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-2Manalpha1-3)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "GN2M3FX" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->4)-beta-D-GlcNAcp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcNAcp" RELATED [JCBN:]
synonym: "C61H102N4O44" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53?,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVKOSBZBWSUEOK-DSNSDDDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:59868
name: [(->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2
def: "A branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains." []
synonym: "[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2" RELATED [ChEBI:]
synonym: "Salmonella typhimurium O-PS octasaccharide" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "S. typhimurium O-PS octasaccharide" RELATED [ChEBI:]
synonym: "C48H82O35" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMOKAZXILDUHQF-JYTCBDGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:60289
name: alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S
def: "An octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end.  It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation." []
synonym: "(1S)-2-O-sulfohex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "DeltaD-C-C-C" RELATED [ChEBI:]
synonym: "DeltaHexUA(2S)alpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)" RELATED [ChEBI:]
synonym: "C56H84N4O60S5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H84N4O60S5/c1-9(61)57-17-33(21(65)13(105-49(17)85)5-101-121(86,87)88)109-53-30(74)27(71)37(42(117-53)46(79)80)113-50-18(58-10(2)62)34(22(66)14(106-50)6-102-122(89,90)91)110-54-31(75)28(72)38(43(118-54)47(81)82)114-51-19(59-11(3)63)35(23(67)15(107-51)7-103-123(92,93)94)111-55-32(76)29(73)39(44(119-55)48(83)84)115-52-20(60-12(4)64)36(24(68)16(108-52)8-104-124(95,96)97)112-56-41(120-125(98,99)100)26(70)25(69)40(116-56)45(77)78/h13-24,26-39,41-44,49-56,65-76,85H,5-8H2,1-4H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,26?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42+,43+,44+,49-,50+,51+,52+,53-,54-,55-,56+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCTUWRPSBUAFSQ-ICQQYOHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:60290
name: alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc66-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S
def: "An octasaccharide consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation." []
synonym: "(1S)-hex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "DeltaHexUAalpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(4S)beta1-4GlcUA(2S)beta1-3GalNAc(6S)" RELATED [ChEBI:]
synonym: "DeltaC-C-A-D" RELATED [ChEBI:]
synonym: "C54H81N3O60S5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H81N3O60S5/c1-8(59)55-15-31(18(62)12(101-47(15)82)5-98-118(83,84)85)107-54-39(117-122(95,96)97)28(72)36(42(115-54)46(80)81)110-53-29(73)37(30(11(4-58)102-53)116-121(92,93)94)111-52-27(71)24(68)35(41(114-52)45(78)79)109-49-17(57-10(3)61)33(20(64)14(104-49)7-100-120(89,90)91)106-51-26(70)23(67)34(40(113-51)44(76)77)108-48-16(56-9(2)60)32(19(63)13(103-48)6-99-119(86,87)88)105-50-25(69)21(65)22(66)38(112-50)43(74)75/h11-21,23-37,39-42,47-54,58,62-73,82H,4-7H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21?,23-,24-,25?,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,39-,40+,41+,42+,47+,48+,49+,50+,51-,52-,53-,54+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OCOWABIZUVQANM-SWDHKQPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:60307
name: alpha-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-GlcNGly-(1->4)-[alpha-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-GalA-(1->3)-[alpha-Hep-(1->7)]-alpha-Hep6PEtn-(1->3)-[beta-Glc-(1->4)]-alpha-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-Arap4N-(1->8)]-alpha-Kdo
def: "A tridecasaccharide, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region." []
synonym: "P. Penneri 8 LPS Core" RELATED [ChEBI:]
synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl-(1->8)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-5-O-[(2S,3S,4R,5R,6R)-4-({2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-deoxy-2-(glycylamino)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-alpha-D-galactopyranuronosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-6-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-5-(beta-D-glucopyranosyloxy)-3-hydroxytetrahydro-2H-pyran-2-yl]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" RELATED [ChEBI:]
synonym: "C94H160N5O78P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H](OP(O)(=O)OCCCN)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](O)(O[C@]4([H])[C@H](O)CO[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(=O)CN)[C@H]3O[C@H]3O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C94H160N5O78P/c1-20(108)98-36-43(123)40(120)31(14-106)156-80(36)170-75-52(132)50(130)64(25(112)10-102)161-88(75)154-18-33-42(122)44(124)37(99-35(117)7-96)81(158-33)167-72-59(139)74(79(142)143)169-90(78(72)173-89-76(53(133)51(131)65(162-89)26(113)11-103)171-85-57(137)47(127)49(129)63(160-85)24(111)9-101)166-71-58(138)69(34(177-178(149,150)155-4-2-3-95)19-153-83-55(135)46(126)48(128)62(159-83)23(110)8-100)164-86(60(71)140)168-73-61(141)87(163-67(28(115)13-105)77(73)172-84-56(136)45(125)41(121)32(15-107)157-84)165-70-30(174-94(92(146)147)5-22(109)39(119)66(176-94)27(114)12-104)6-93(148,91(144)145)175-68(70)29(116)17-152-82-54(134)38(118)21(97)16-151-82/h21-34,36-78,80-90,100-107,109-116,118-141,148H,2-19,95-97H2,1H3,(H,98,108)(H,99,117)(H,142,143)(H,144,145)(H,146,147)(H,149,150)/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,36+,37+,38-,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77+,78+,80+,81+,82+,83-,84-,85+,86+,87+,88-,89+,90-,93+,94+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLKIUGFEQWUTDC-PKEQANEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:60321
name: alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
def: "A branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis ." []
synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "S. enteritidis O-PS octasaccharide" RELATED [ChEBI:]
synonym: "[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "[(->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "C48H82O35" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMOKAZXILDUHQF-JXERYWOSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:61286
name: dolichol-linked oligosaccharide
def: "An oligosaccharide linked to dolichyl diphosphate via the diphosphate group." []
is_a: CHEBI:50699

[Term]
id: CHEBI:61863
name: octasaccharide
def: "An oligosaccharide compound consisting of eight glycosyl residues." []
synonym: "octasaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:61861
name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc
def: "A branched octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C52H88N2O41" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N2O41/c1-11(61)53-21-27(67)42(93-50-35(75)30(70)24(64)14(4-56)85-50)19(83-45(21)80)9-81-47-38(78)33(73)41(18(8-60)89-47)92-52-39(79)44(26(66)16(6-58)87-52)95-46-22(54-12(2)62)28(68)43(94-51-36(76)31(71)25(65)15(5-57)86-51)20(90-46)10-82-48-37(77)32(72)40(17(7-59)88-48)91-49-34(74)29(69)23(63)13(3-55)84-49/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMUXSEIZZDSXJV-XGNLZIPQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61863

[Term]
id: CHEBI:62294
name: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
def: "An octasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups." []
synonym: "2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-[alpha-L-fucose-(1-3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-[alpha-L-fucose-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetylamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-3)-[beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-6)]-beta-D-mannosyl-(1-4)-beta-N-acetyl-D-glucosaminyl-(1-4)-[alpha-L-fucosyl-(1-3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "C56H94N4O40" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C56H94N4O40/c1-13-29(71)38(80)41(83)53(87-13)97-45-28(60-17(5)70)49(85)88-23(11-66)44(45)96-52-27(59-16(4)69)37(79)43(22(10-65)93-52)95-54-42(84)46(98-56-48(40(82)33(75)21(9-64)92-56)100-51-26(58-15(3)68)36(78)31(73)19(7-62)90-51)34(76)24(94-54)12-86-55-47(39(81)32(74)20(8-63)91-55)99-50-25(57-14(2)67)35(77)30(72)18(6-61)89-50/h13,18-56,61-66,71-85H,6-12H2,1-5H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49?,50-,51-,52-,53-,54-,55-,56+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGASFETYYLFOIX-RRNPRAIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61863

[Term]
id: CHEBI:62599
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal" RELATED [ChEBI:]
synonym: "C54H91N3O39" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H91N3O39/c1-12-26(67)35(76)37(78)51(82-12)95-45-44(32(73)20(9-61)87-53(45)90-40-22(11-63)89-49(24(34(40)75)56-15(4)65)92-42-30(71)18(7-59)84-47(81)39(42)80)94-50-25(57-16(5)66)41(29(70)19(8-60)86-50)91-54-46(96-52-38(79)36(77)27(68)13(2)83-52)43(31(72)21(10-62)88-54)93-48-23(55-14(3)64)33(74)28(69)17(6-58)85-48/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBEROLDPXWLFSY-FQCAZQEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:22484
is_a: CHEBI:61863

[Term]
id: CHEBI:62693
name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp
def: "A branched octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position." []
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-Fuc-(1->3)-[beta-Gal-(1->4)]-beta-GlcNAc-(1->6)-[beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc-(1->3)]-beta-Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45?,46+,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SUSQQDGHFAOUBW-UXWABJMUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61863

[Term]
id: CHEBI:62694
name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues." []
synonym: "alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "Galbeta1-3[Fucalpha1-4]GlcNAcbeta1-3Galbeta1-4[Fucalpha1-3]GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N2O39/c1-11-23(63)28(68)33(73)48(79-11)88-39-19(9-59)85-47(22(54-14(4)62)42(39)91-50-35(75)30(70)25(65)15(5-55)82-50)93-44-27(67)17(7-57)84-52(37(44)77)89-40-20(10-60)86-46(21(53-13(3)61)41(40)90-49-34(74)29(69)24(64)12(2)80-49)92-43-26(66)16(6-56)83-51(36(43)76)87-38-18(8-58)81-45(78)32(72)31(38)71/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJMBQVKZIAVXPZ-OMAMDIHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:61863

[Term]
id: CHEBI:62051
name: alpha-L-Araf-(1->2)-[alpha-L-Araf-(1->5)-alpha-L-Araf-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-D-Gal
def: "A branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively." []
synonym: "alpha-L-arabinofuranosyl-(1->2)-[alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->2)-[beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H86O43" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C51H86O43/c52-1-11(56)21(58)22(59)12(57)5-79-50-42(93-48-37(74)25(62)15(4-55)87-48)34(71)28(65)18(91-50)8-83-47-40(77)32(69)26(63)16(88-47)6-82-46-41(78)33(70)27(64)17(89-46)10-84-51-43(35(72)29(66)19(92-51)7-81-45-39(76)31(68)23(60)13(2-53)85-45)94-49-38(75)30(67)20(90-49)9-80-44-36(73)24(61)14(3-54)86-44/h1,11-51,53-78H,2-10H2/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YURROWKHLSZWNC-GRFPUTPVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:62563
name: cellooligosaccharide
def: "An oligosaccharide with between two and about 20 D-glucose residues connected by mixed alpha and beta (1->4) glycosidic linkages." []
synonym: "cellooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:62864
name: xylooligosaccharide
def: "An oligosaccharide comprised of xylose residues." []
synonym: "xylooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:62774
name: (1->4)-beta-D-xylooligosaccharide
def: "A xylooligosaccharide with between 2 and (about) 20 D-xylose residues connected by beta-(1->4) glycosidic linkages." []
synonym: "(1->4)-beta-D-xylooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:62864

[Term]
id: CHEBI:23104
name: chitooligosaccharide
is_a: CHEBI:50699

[Term]
id: CHEBI:21657
name: N-acyl chitooligosaccharide
is_a: CHEBI:23104

[Term]
id: CHEBI:23448
name: cyclic oligosaccharide
synonym: "cyclic oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:23456
name: cyclodextrin
is_a: CHEBI:23448
is_a: CHEBI:51026

[Term]
id: CHEBI:40585
name: alpha-cyclodextrin
alt_id: CHEBI:23489
alt_id: CHEBI:33103
alt_id: CHEBI:40581
def: "A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units." []
synonym: "cyclohexaamylose" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-CD" RELATED [ChEBI:]
synonym: "alpha-cyclodextrin" EXACT [IUPAC:]
synonym: "cyclomaltohexaose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H60O30" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFHDHCJBZVLPGP-RWMJIURBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23456

[Term]
id: CHEBI:495056
name: gamma-cyclodextrin
def: "A cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units." []
synonym: "gamma-cyclodextrin" EXACT [ChEMBL:]
synonym: "gamma-CD" RELATED [ChEBI:]
synonym: "cyclooctaamylose" RELATED [ChemIDplus:]
synonym: "cyclomaltooctaose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C48H80O40" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDSRMADSINPKSL-HSEONFRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23456

[Term]
id: CHEBI:495055
name: beta-cyclodextrin
alt_id: CHEBI:655598
alt_id: CHEBI:40949
def: "A cycloamylose composed of seven alpha-(1->4) linked D-glucopyranose units." []
synonym: "cycloheptaglucan" RELATED [ChemIDplus:]
synonym: "beta-cycloamylose" RELATED [ChemIDplus:]
synonym: "cycloheptaglucosan" RELATED [ChemIDplus:]
synonym: "beta-CD" RELATED [ChEBI:]
synonym: "beta-cyclodextrin" EXACT [ChEMBL:]
synonym: "cyclomaltoheptaose" EXACT IUPAC_NAME [IUPAC:]
synonym: "betadex" RELATED [ChemIDplus:]
synonym: "cycloheptaamylose" RELATED [ChemIDplus:]
synonym: "C42H70O35" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGYBXFWUBPSRW-FOUAGVGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23456

[Term]
id: CHEBI:24151
name: galactooligosaccharide
def: "An oligosaccharide comprised of galactose residues." []
synonym: "galactooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:62533
name: oligogalacturonide
def: "A galactooligosaccharide comprised of repeating alpha-D-galacturonide residues" []
synonym: "C12H18O13(C6H8O6)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCLHHZYHLXDRQG-XIDBBRFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24151

[Term]
id: CHEBI:24268
name: glucooligosaccharide
synonym: "glucooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:17593
name: (1->4)-alpha-D-glucooligosaccharide
alt_id: CHEBI:11169
alt_id: CHEBI:543
alt_id: CHEBI:18926
synonym: "(1->4)-alpha-D-glucooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:24268

[Term]
id: CHEBI:28144
name: [alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharide
alt_id: CHEBI:557
alt_id: CHEBI:18948
is_a: CHEBI:17593

[Term]
id: CHEBI:35371
name: lipooligosaccharide
alt_id: CHEBI:25060
alt_id: CHEBI:25053
synonym: "lipooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:59104
name: phenolic glycolipid-1
def: "A lipooligosaccharide whose structure comprises a phenolic phthiocerol core linked to a unique trisaccharide (3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose) at one end and a mixture of long-chain mycocerosyl fatty acyl groups (depicted C(=O)R in the diagram) at the other end." []
synonym: "PGL-1" RELATED [ChEBI:]
synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C61H110O19R2" RELATED FORMULA [ChEBI:]
synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35371

[Term]
id: CHEBI:59463
name: phenolic glycolipid K-I
def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to a tetrasaccharide; it is the major phenolic glycolipid homologue isolated from M. kansasii and M. gastri." []
synonym: "PGL K-I" RELATED [ChEBI:]
synonym: "phenolic glycolipid G-I" RELATED [ChEBI:]
synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranoside" RELATED [IUPAC:]
synonym: "PGL G-I" RELATED [ChEBI:]
synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl-(1->3)-2,4-di-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phe Gl K-I" RELATED [ChEBI:]
synonym: "C69H122O22R2" RELATED FORMULA [ChEBI:]
synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@@H]4OC)[C@H]3OC)[C@H]2OC)cc1)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35371

[Term]
id: CHEBI:59949
name: N. meningiditis L7 lipoundecasaccharide
def: "A branched undecasaccharide corresponding to part of the lipooligosaccharide of N. meningiditis type L7" []
synonym: "N. meningiditis L7 LOS" RELATED [ChEBI:]
synonym: "N. meningiditis L7 oligosaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranosyl-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neisseria. meningiditis L7 LOS" RELATED [ChEBI:]
synonym: "N. meningiditis L7 lipooligosaccharide" RELATED [ChEBI:]
synonym: "Neisseria meningiditis L7 oligosaccharide" RELATED [ChEBI:]
synonym: "alpha-D-GlcNAc-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc" RELATED [ChEBI:]
synonym: "C106H186N5O67P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C106H186N5O67P/c1-5-7-9-11-13-15-17-19-21-23-44(123)27-59(130)110-61-71(138)68(135)57(159-94(61)149)40-156-95-62(111-60(131)28-45(124)24-22-20-18-16-14-12-10-8-6-2)72(139)69(136)58(165-95)41-157-105(103(150)151)30-51(175-106(104(152)153)29-46(125)65(132)83(176-106)48(127)32-113)88(85(177-105)50(129)34-115)170-101-81(148)90(172-102-93(174-96-63(108-42(3)121)73(140)66(133)52(35-116)160-96)91(178-179(154,155)158-26-25-107)79(146)82(166-102)47(126)31-112)92(84(167-101)49(128)33-114)173-99-78(145)76(143)87(56(39-120)164-99)169-100-80(147)89(70(137)54(37-118)162-100)171-97-64(109-43(4)122)74(141)86(55(38-119)163-97)168-98-77(144)75(142)67(134)53(36-117)161-98/h44-58,61-102,112-120,123-129,132-149H,5-41,107H2,1-4H3,(H,108,121)(H,109,122)(H,110,130)(H,111,131)(H,150,151)(H,152,153)(H,154,155)/t44?,45?,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97+,98+,99+,100+,101-,102-,105-,106-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFCUVZVLSDXELV-OHDQBSKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35371

[Term]
id: CHEBI:62095
name: phenolic glycolipid-TB1
def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to a unique trisaccharide (2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose) at one end and a mixture of long-chain mycocerosyl fatty acyl groups (depicted C(=O)R in the diagram) at the other." []
synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGL-TB1" RELATED [ChEBI:]
synonym: "C60H102O18R2" RELATED FORMULA [ChEBI:]
synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35371

[Term]
id: CHEBI:25174
name: mannooligosaccharide
synonym: "mannooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:18913
name: (1->3)-alpha-D-mannooligosaccharide
synonym: "(1->3)-alpha-D-mannooligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:25174

[Term]
id: CHEBI:29111
name: alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
alt_id: CHEBI:524
alt_id: CHEBI:11163
alt_id: CHEBI:18910
def: "A branched pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C32H55NO26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMTBNWRTXSLTIC-IHGLRESESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:35369
is_a: CHEBI:18913

[Term]
id: CHEBI:18949
name: (1->6)-alpha-D-mannooligosaccharide
is_a: CHEBI:25174

[Term]
id: CHEBI:21180
name: Glc3Man9(GlcNAc)2
is_a: CHEBI:25174
is_a: CHEBI:22485

[Term]
id: CHEBI:27414
name: GlcMan9(GlcNAc)2
alt_id: CHEBI:21181
alt_id: CHEBI:5378
is_a: CHEBI:22485
is_a: CHEBI:25174

[Term]
id: CHEBI:28382
name: Man5(GlcNAc)3
alt_id: CHEBI:6677
alt_id: CHEBI:21433
is_a: CHEBI:22485
is_a: CHEBI:25174

[Term]
id: CHEBI:28405
name: Man9(GlcNAc)2
alt_id: CHEBI:6678
alt_id: CHEBI:21434
is_a: CHEBI:22485
is_a: CHEBI:25174

[Term]
id: CHEBI:25671
name: oligoglycosylglucoses
is_a: CHEBI:50699

[Term]
id: CHEBI:22483
name: amino oligosaccharide
synonym: "amino oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:22484
name: galactosamine oligosaccharide
synonym: "galactosamine oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:35930
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp
alt_id: CHEBI:60301
alt_id: CHEBI:62106
def: "A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position." []
synonym: "GalNAcalpha1-3(Fucalpha-2)Galbeta" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3(LFucalpha1->2)Gal" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [JCBN:]
synonym: "A-tri" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-D-Galp" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp" EXACT [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose" RELATED [IUPAC:]
synonym: "Atri" RELATED [ChEBI:]
synonym: "GalNAc-alpha1,3(Fuc-alpha1,2)Gal" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUMHYXGDUOGHTG-HEZXSMHISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:59266

[Term]
id: CHEBI:61012
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp
def: "A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "alphaGalNAc1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "blood group A trisaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "blood group A type 1 trisaccharide" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3(Fucalpha1->2)Galbeta" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUMHYXGDUOGHTG-NCTIFWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35930

[Term]
id: CHEBI:60936
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc
def: "An amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence." []
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GalNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOITYCLKNIWNMP-JYAGVBFXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:61034
name: beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc
def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively." []
synonym: "beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11+,12+,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZPSDHIECGECAN-SZILVZKPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:61035
name: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc
def: "A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine." []
synonym: "beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "C28H44N2O23" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYJPWNNYLJQYQA-XEOLHACWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:59412

[Term]
id: CHEBI:61579
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc
def: "A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl, which is in turn linked (1->3) to N-acetyl-D-glucosamine." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Neu5Acalpha(2-3)Galbeta(1-3)GalNAc" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-D-galactose" RELATED [ChEBI:]
synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMRCGPSUZRGVOV-RYGDDSFPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:61581
name: beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc
def: "A branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc" RELATED [ChEBI:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AULDNGHDBFNGGC-OQRWUEFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485
is_a: CHEBI:22484

[Term]
id: CHEBI:62158
name: beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
def: "The trisaccharide beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc with alpha configuration at the anomeric centre of the N-acetylglucosamine residue at the reducing end." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AULDNGHDBFNGGC-XYVIJKTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61581

[Term]
id: CHEBI:61635
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEMMSBBXHGIOBY-LPXSYPPGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62340
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc
def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "blood group A antigen type 4" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEMMSBBXHGIOBY-NWOLJESYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61635

[Term]
id: CHEBI:62454
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc
def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having alpha-configuration at the reducing end anomeric centre." []
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "blood group A antigen type 3" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEMMSBBXHGIOBY-NPSXSSTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61635

[Term]
id: CHEBI:61787
name: beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc
def: "A linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-D-GalNAc-(1->3)-D-GalNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-18(14(31)9(4-26)36-20(11)35)39-21-12(24-7(2)29)19(15(32)10(5-27)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20?,21?,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CATLUVBGMBLUIJ-YCBOARIPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:61804
name: alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-D-Galp
def: "An amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal." []
synonym: "Galalpha(1->4)GalNAcbeta(1->4)Gal" RELATED [ChEBI:]
synonym: "Galalpha1->4GalNAcbeta1->4Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Galp-(1->4)-beta-GalpNAc-(1->4)-Galp" RELATED [ChEBI:]
synonym: "Gal-alpha-(1->4)-GalNAc-beta-(1->4)-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->4)-D-Gal" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(37-20-15(31)12(28)10(26)6(2-22)34-20)8(4-24)35-19(9)36-17-7(3-23)33-18(32)14(30)13(17)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZIYMVXFKKLYQB-PKXSENLNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62033
name: alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal
def: "An amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group." []
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)27(48)51-14(7-37)23(26)54-28-16(33-9(2)39)24(19(44)13(6-36)52-28)55-29-21(46)20(45)18(43)12(5-35)53-29/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNQBCRXFHVWPHW-IBPSCODQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:59412

[Term]
id: CHEBI:62119
name: beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc
def: "A galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions." []
synonym: "beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "C36H57N3O28" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H57N3O28/c1-7(41)37-13-19(47)16(44)10(4-40)62-33(13)59-6-12-18(46)27(65-36-25(53)21(49)23(51)29(67-36)31(56)57)15(39-9(3)43)34(63-12)60-5-11-17(45)26(14(32(58)61-11)38-8(2)42)64-35-24(52)20(48)22(50)28(66-35)30(54)55/h10-29,32-36,40,44-53,58H,4-6H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,54,55)(H,56,57)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATTNWKIYJYYBRC-CSUFCMETSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484

[Term]
id: CHEBI:62160
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
def: "An amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue." []
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [JCBN:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-17(11(27)7(3-23)33-18(9)32)37-20-15(31)13(29)16(8(4-24)35-20)36-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQZXWXWLEXPPIT-DIAKDLDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62162
name: alpha-D-Galp-(1->6)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
def: "An amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue." []
synonym: "beta-D-GlcpNAc-(1->6)[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc" RELATED [JCBN:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)15(36)9(3-31)47-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)23(11(5-33)49-28)50-27-21(42)19(40)16(37)10(4-32)48-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONWUOJQWUTYJMF-UUVJRJPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62185
name: beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
def: "An amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one  N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6)." []
synonym: "beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [JCBN:]
synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHEGQAVYSQUJHZ-HOUZANAJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22484
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:62187
name: beta-D-Galp-(1->3)-[alpha-D-Galp-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
def: "An amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6)." []
synonym: "beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-[alpha-D-Gal-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc" RELATED [JCBN:]
synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-34-26(52)23(49)28(13(6-40)59-34)61-32-24(50)21(47)17(43)10(3-37)56-32)12(5-39)58-31(15)54-7-14-19(45)29(16(30(53)55-14)36-9(2)42)62-33-25(51)22(48)18(44)11(4-38)57-33/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGXBSCVZKLUXAG-FBXZUAFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:60928
name: alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-D-Galp
def: "An amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end)." []
synonym: "NOR-tri" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha1-4GalNAcbeta1-3Gal" RELATED [ChEBI:]
synonym: "Gal-alpha-1->4-GalNAc-beta-1->3-Gal" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGVHVNDLCYSGNE-XOGYUZJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62339
name: alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp
def: "A linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "Forssman trisaccharide" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-12(24-7(2)29)22(38-10(5-27)14(18)31)40-19-15(32)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMHAMDVCLHZMOT-QZHFAHFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62341
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp
def: "A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)17(37)18(38)25(41-6)47-22-21(46-24-11(27-7(2)31)16(36)13(33)8(3-28)43-24)15(35)10(5-30)44-26(22)45-20-14(34)9(4-29)42-23(40)19(20)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOIVXTCTXQHTFY-PPUAUKEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62343
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Galp
def: "A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKMKTGYNNHUIAK-APPRESNTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62364
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DKMKTGYNNHUIAK-JLWVKAFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62451
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEMMSBBXHGIOBY-QVCBXWJVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62485
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc
def: "An alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc having beta-configuration at the reducing end anomeric centre." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "blood group A antigen type 1" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEMMSBBXHGIOBY-OTKPJKPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62451

[Term]
id: CHEBI:62453
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1" RELATED [ChEBI:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLYMNJGDFGXFHU-DDATYIFBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62486
name: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "blood group A antigen type 2" RELATED [ChEBI:]
synonym: "blood group A type 2 tetrasaccharide" RELATED [ChEBI:]
synonym: "GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "A type 2" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KLYMNJGDFGXFHU-MZSBSIPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62453

[Term]
id: CHEBI:62515
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc
def: "A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alphaGalNAc(alpha1->3)Gal-(beta1->4)GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJYGCZXFBOCZHA-JGIIURCWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62516
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc
def: "A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "GalNAc(alpha1->3)Gal-(beta1->3)GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17-,18-,19+,20?,21-,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHXCBMGDLOQUHX-NMGGTLIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62534
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:]
synonym: "ALe(d)" RELATED [ChEBI:]
synonym: "C34H58N2O25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)22(48)18(44)11(4-37)55-31)21(47)14(7-40)57-34(29)58-26-16(36-10(3)42)32(56-13(6-39)19(26)45)59-27-20(46)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBKSMVTUOLTAQD-YSYUSCPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62538
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively." []
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose" RELATED [ChEBI:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4GlcNAcbeta1->3D-Galbeta" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C34H58N2O25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)21(47)18(44)11(4-37)55-31)20(46)13(6-39)56-34(29)58-26-14(7-40)57-32(16(22(26)48)36-10(3)42)59-27-19(45)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEYPXZQMQINOQF-NPQGYORFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62647
name: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp
def: "A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl resiude at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein." []
synonym: "(Gal)2 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "Sda antigen" RELATED [KEGG GLYCAN:]
synonym: "C39H65N3O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-28(59)37(66-18(9-47)30(33)68-35-20(41-11(2)49)25(56)23(54)15(6-44)64-35)67-29-17(8-46)65-36(21(26(29)57)42-12(3)50)69-32-24(55)16(7-45)63-34(60)27(32)58/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34?,35-,36-,37-,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSHVDDBXSOOGMA-CKRVADEWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485
is_a: CHEBI:22484

[Term]
id: CHEBI:62675
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc
def: "A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." []
synonym: "beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta--Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GM1 analog" RELATED [KEGG GLYCAN:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSWYGIPOSHIRHB-PMUPLFRPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484

[Term]
id: CHEBI:59208
name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc
def: "A branched pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." []
synonym: "GM1 carbohydrate moiety" RELATED [ChEBI:]
synonym: "G(M1)-Oligosaccharide" RELATED [ChemIDplus:]
synonym: "O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSWYGIPOSHIRHB-ZMCCZBDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62675

[Term]
id: CHEBI:62676
name: beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp
def: "A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage." []
synonym: "GM2 analog" RELATED [KEGG GLYCAN:]
synonym: "beta-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWLQYBRROKYXCE-CDNHMMDUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62678
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTKJZGYXPDLBQS-MEBMDPDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:62677
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTKJZGYXPDLBQS-VQEPVDRHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62678

[Term]
id: CHEBI:62332
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "blood group B type 4 tetrasaccharide" RELATED [ChEBI:]
synonym: "alphaFuc1-2(alphaGal1-3)betaGal1-3betaGalNAc" RELATED [ChEBI:]
synonym: "alphaGal1-3(alphaFuc1-2)betaGal1-3betaGalNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTKJZGYXPDLBQS-AARMIUGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62678

[Term]
id: CHEBI:62859
name: alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp
def: "A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position." []
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosaminyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "GalNalpha1->3(Fucalpha1->2)Galbeta" RELATED [ChEBI:]
synonym: "alphaGalN1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-GalpN-(1->3)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalN-(1->3)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-GalN-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBOYOVHGRDGNJV-ODSDFXLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62988
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
def: "A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide." []
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "A Lewis b" RELATED [ChEBI:]
synonym: "A Le(b)" RELATED [ChEBI:]
synonym: "alphaFuc(1-2)-[alphaGal(1-3)]betaGalNAc(1-3)[alphaFuc(1-4)]betaGlcNAc" RELATED [ChEBI:]
synonym: "LFucalpha1->2(DGalNAcalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H58N2O24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)57-26-14(7-39)54-30(51)16(36-11(4)41)27(26)58-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMUQLSAHDIPLNX-MDWWWGDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:62990
name: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)58-27-16(36-11(4)41)30(51)54-14(7-39)26(27)57-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NHIFBPDKRQCTIX-MDWWWGDXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22484
is_a: CHEBI:22485

[Term]
id: CHEBI:63013
name: beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "(Gal)2 (GalNAc)1 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc~OH" RELATED [ChEBI:]
synonym: "globotetraose" RELATED [KEGG GLYCAN:]
synonym: "GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)12(33)7(2-28)43-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-10(5-31)45-25(18(39)16(21)37)46-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22+,23?,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMPCSGHAAIDYIN-WASRWFGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22484

[Term]
id: CHEBI:63228
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GalNAc)1 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "GalNAcalpha1->3Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alphaGalNAc(1->3)betaGal(1->4)Glc" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRTJRHPGCOAOQC-NQRHUIQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62336
name: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "alphaGalNAc(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRTJRHPGCOAOQC-LXLNFFGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63228

[Term]
id: CHEBI:63233
name: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc
def: "A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position." []
synonym: "beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:]
synonym: "alpha-Neup5Ac-(2->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1->3(Neu5Acalpha2->6)GalNAcalpha" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-17(36)20(14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGMXQFVVADPLGR-KAISWPRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62154
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc
def: "An amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively." []
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "alphaFuc(1-2)betaGal(1-3)betaGalNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGSDFCKWGHNUSM-IRWMHJCXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:62152
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
def: "An amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively." []
synonym: "alphaFuc(1-2)betaGal(1-3)alphaGalNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGSDFCKWGHNUSM-AKRVIRTESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22484

[Term]
id: CHEBI:22485
name: glucosamine oligosaccharide
synonym: "glucosamine oligosaccharides" RELATED [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:17725
name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
alt_id: CHEBI:12300
alt_id: CHEBI:10312
alt_id: CHEBI:22434
def: "An amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached at the 6-position of N-acetyllactosamine." []
synonym: "Neuac-lact" RELATED [ChemIDplus:]
synonym: "Neuacalpha2,6GalNAcbeta1,4GlcNAc" RELATED [ChemIDplus:]
synonym: "alpha-NeuNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "N-Acetylneuraminosyl(alpha2-6)lactosamine" RELATED [ChemIDplus:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neuacalpha2-6Galbeta1-4GlcNAcbeta" RELATED [ChemIDplus:]
synonym: "alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "6-Sialyllactosamine" RELATED [ChemIDplus:]
synonym: "(Gal)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "C25H42N2O19" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
relationship: is_conjugate_acid_of CHEBI:60040
is_a: CHEBI:22485

[Term]
id: CHEBI:30248
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
alt_id: CHEBI:12348
alt_id: CHEBI:22759
alt_id: CHEBI:22771
alt_id: CHEBI:10379
alt_id: CHEBI:13377
def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "LNT" RELATED [KEGG GLYCAN:]
synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc" RELATED [ChEBI:]
synonym: "r-Lactotetraose-HSA" RELATED [KEGG GLYCAN:]
synonym: "Lc4" RELATED [KEGG GLYCAN:]
synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI:]
synonym: "Lacto-N-tetraose" RELATED [KEGG COMPOUND:]
synonym: "C26H45NO21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXQLFFDZXPOFPO-FSGZUBPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:53481
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc
def: "A beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXQLFFDZXPOFPO-UNTPKZLMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30248

[Term]
id: CHEBI:52472
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine
def: "A trisaccharide that has formula C25H42N2O19." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [JCBN:]
synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVXWGQLSDZJHFY-DIZWBPKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:27150

[Term]
id: CHEBI:18217
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
alt_id: CHEBI:10236
alt_id: CHEBI:22379
alt_id: CHEBI:12311
alt_id: CHEBI:60182
def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end." []
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc" RELATED [JCBN:]
synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alphaGal1-3betaGal1-4GlcNAc" RELATED [ChEBI:]
synonym: "Galalpha1-3Galbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [UniProt:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNISLDGFPWIBDF-MPRBLYSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62327
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
def: "An alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc having beta-configuration at the reducing end anomeric centre." []
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alphaGal(1->3)betaGal(1->4)betaGlcNAc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNISLDGFPWIBDF-LQHNAXJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18217

[Term]
id: CHEBI:60437
name: [->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2
def: "A dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1." []
synonym: "alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "[->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Glc-(1->3)]-alpha-D-Man(1->2)-alpha-D-Man(1->3)-beta-D-GlcNAc-(1->]2" RELATED [ChEBI:]
synonym: "C76H128N2O61" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H128N2O61/c1-15(91)77-29-54(39(101)25(11-87)117-65(29)116)129-70-60(48(110)36(98)20(6-82)122-70)136-76-64(57(42(104)28(14-90)128-76)132-68-52(114)44(106)32(94)18(4-80)120-68)139-74-62(50(112)38(100)24(10-86)126-74)135-72-58(46(108)34(96)22(8-84)124-72)133-66-30(78-16(2)92)55(40(102)26(12-88)118-66)130-71-61(49(111)37(99)21(7-83)123-71)137-75-63(56(41(103)27(13-89)127-75)131-67-51(113)43(105)31(93)17(3-79)119-67)138-73-59(47(109)35(97)23(9-85)125-73)134-69-53(115)45(107)33(95)19(5-81)121-69/h17-76,79-90,93-116H,3-14H2,1-2H3,(H,77,91)(H,78,92)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74-,75-,76-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSRGLLAFPHWEDN-BXXPUQMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:60949
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc
def: "An amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence." []
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Gal-alpha1,4Gal-beta1,4-GlcNAc" RELATED [ChEBI:]
synonym: "P1" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOITYCLKNIWNMP-ZLPWQWAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:61832
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc
def: "An alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc which has beta-configuration at the epimeric hydroxy group." []
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "Gal-alpha1-4-Gal-beta1-4-GlcNAc-beta" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "P1-Tri" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha1-4Galbeta1-4GlcNAcbeta" RELATED [ChEBI:]
synonym: "Gal-alpha-(1->4)-Gal-beta-(1->4)-GlcNAc-beta" RELATED [ChEBI:]
synonym: "Galalpha(1->4)Galbeta(1->4)GlcNAcbeta" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOITYCLKNIWNMP-JEUPZEFZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60949

[Term]
id: CHEBI:61031
name: beta-D-GlcpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GlcpNAc
def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C22H36N2O17" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WZPSDHIECGECAN-XIJWOOQHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:61037
name: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc
def: "A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine." []
synonym: "beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H44N2O23" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYJPWNNYLJQYQA-SFRRIJOASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61334
name: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "Lewis a" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "Fucalpha1->4(Galbeta1->3)GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "Lacto-N-fucopentaitol II" RELATED [KEGG GLYCAN:]
synonym: "LNF-II" RELATED [KEGG GLYCAN:]
synonym: "Lacto-N-fucopentaose II" RELATED [KEGG GLYCAN:]
synonym: "Lewis a pentasaccharide" RELATED [ChEBI:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUKURNFHYQXCJG-JEOLMMCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59268

[Term]
id: CHEBI:61352
name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-Glcp
def: "A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "Lacto-N-fucopentaose III" RELATED [KEGG GLYCAN:]
synonym: "Lewis x" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "LNF-III" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMQZRJBJDCVIEY-JEOLMMCMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61357
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "Lacto-N-fucopentaose I" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lacto-N-fucopentaitol I" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "H type I" RELATED [ChEBI:]
synonym: "LNFP I" RELATED [ChEBI:]
synonym: "LNF-I" RELATED [KEGG GLYCAN:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZIVHOUANIQOMU-YIHIYSSUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61601
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
def: "A glucosamine oligosaccharide comprising N-acetylglucosamine at the reducing end having an alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl group attached at the 3-position." []
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "(GlcNAc)1 (LRha)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C26H45NO18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTJMWWBYJZRONA-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61602
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "A ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence." []
synonym: "(GlcNAc)2 (LRha)8" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C64H108N2O43" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H108N2O43/c1-13-28(72)38(82)50(55(90)91-13)105-63-51(39(83)29(73)17(5)97-63)106-56-25(65-21(9)69)46(35(79)23(11-67)99-56)101-60-45(89)49(34(78)20(8)94-60)104-62-54(42(86)32(76)16(4)96-62)109-64-52(40(84)30(74)18(6)98-64)107-57-26(66-22(10)70)47(36(80)24(12-68)100-57)102-59-44(88)48(33(77)19(7)93-59)103-61-53(41(85)31(75)15(3)95-61)108-58-43(87)37(81)27(71)14(2)92-58/h13-20,23-64,67-68,71-90H,11-12H2,1-10H3,(H,65,69)(H,66,70)/t13-,14-,15-,16-,17-,18-,19-,20-,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQLVENSAFXZPLH-GJJNCVEMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:61636
name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position." []
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,67-29(17)19(48)12(47)4-40)68-31-22(51)15(7-43)63-35(27(31)56)65-28-16(8-60-34-25(54)24(53)20(49)13(5-41)62-34)64-33(18(23(28)52)39-10(2)45)66-30-21(50)14(6-42)61-32(57)26(30)55/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUMSKOMZEDIAGS-BFCKLIDZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61711
name: alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc
def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position." []
synonym: "sialyl Lewis X" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "sialyl Lewis x antigen" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp (1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc" RELATED [ChEBI:]
synonym: "NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIGUVXFURDGQKZ-KRAHZTDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61712
name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp
def: "A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "Streptococcal polysaccharide Ia group B" RELATED [ChemIDplus:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-21(51)14(6-42)62-35(26(30)56)64-27-15(7-43)63-33(18(22(27)52)39-10(2)46)66-31-25(55)32(57)60-16(8-44)28(31)65-34-24(54)23(53)20(50)13(5-41)61-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JTFSWAXKFBZNJE-IXANPYFWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61713
name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp
def: "A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." []
synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-22(52)15(7-43)63-35(26(30)56)65-28-18(39-10(2)46)33(61-14(6-42)21(28)51)66-31-25(55)32(57)60-16(8-44)27(31)64-34-24(54)23(53)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RRADLHBODXTHJM-WNYZNUDOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61758
name: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position." []
synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRTJRHPGCOAOQC-QLFGYAPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:61793
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc
def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "sialyl Lewis a antigen" RELATED [KEGG GLYCAN:]
synonym: "NeuAcalpha2,3Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "sialyl Lewis A" RELATED [ChEBI:]
synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBSNXOHQOTUENA-KRAHZTDDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59412

[Term]
id: CHEBI:62681
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc
def: "A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position." []
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "NeuAcalpha2->3Galbeta1->3[Fucalpha1->4]GlcNAcbeta" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H52N2O23" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBSNXOHQOTUENA-UQTBNESHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61793

[Term]
id: CHEBI:61824
name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc
def: "A linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)11(26)8(34-18(9)32)4-33-19-16(31)14(29)17(7(3-23)36-19)37-20-15(30)13(28)10(25)6(2-22)35-20/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRSGVLKUPIDFEV-JYBNDVMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:61826
name: beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." []
synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)11(26)8(4-33-20-15(30)14(29)10(25)6(2-22)35-20)36-19(9)37-17-12(27)7(3-23)34-18(32)16(17)31/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCIUSINUWSXECE-DTUVRTRGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:61831
name: beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "An amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(46-24(11)48-22-14(34)8(3-29)43-23(41)20(22)40)5-42-25-19(39)17(37)21(9(4-30)45-25)47-26-18(38)16(36)12(32)7(2-28)44-26/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVPDZDMVOYAZBT-VQLNLQNLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61837
name: beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "An amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position." []
synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(5-42-25-19(39)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)8(3-29)45-26(20(22)40)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNNBYNSMTLZWIH-HCEDNFPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61838
name: beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(47-26-19(39)17(37)13(33)8(3-29)45-26)10(5-42-25-18(38)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)9(4-30)43-23(41)20(22)40/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRLMIFDRQWRGRV-CPRWSADRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61841
name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(31)27-11-14(34)22(48-26-19(39)16(36)13(33)8(3-29)45-26)10(43-23(11)41)5-42-24-20(40)17(37)21(9(4-30)46-24)47-25-18(38)15(35)12(32)7(2-28)44-25/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKDXVGUGPOTQDO-IYQBHQFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:60239
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages." []
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "Lacto-N-neotetraose" RELATED [KEGG GLYCAN:]
synonym: "LNneoT" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4Glc" RELATED [ChEBI:]
synonym: "nLc4" RELATED [KEGG GLYCAN:]
synonym: "Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "LNnT" RELATED [KEGG GLYCAN:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEQCXFNWPAHHQR-YKLSGRGUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:61844
name: beta-D-Galp-(1->4)-beta-D-GlcNAcp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "The beta anomer of beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc." []
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "betaGal(1->4)betaGlcNAc(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEQCXFNWPAHHQR-OEMKBTDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60239

[Term]
id: CHEBI:61846
name: beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-31-23(48)19(44)15(40)9(3-35)54-31)12(6-51-30-22(47)18(43)14(39)8(2-34)53-30)56-29(13)59-27-16(41)10(4-36)55-32(24(27)49)57-25-11(5-37)52-28(50)21(46)20(25)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWCCSIAOFBVDGM-XRJTUGAHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61847
name: beta-D-Galp-(1->6)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position." []
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(37)33-13-18(42)15(39)11(5-52-31-24(48)20(44)16(40)12(57-31)6-51-30-23(47)19(43)14(38)8(2-34)54-30)56-29(13)59-27-17(41)9(3-35)55-32(25(27)49)58-26-10(4-36)53-28(50)22(46)21(26)45/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLUNDHGPCNZIEG-DFRBOAIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61851
name: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position." []
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-32-22(47)19(44)15(40)9(3-35)54-32)12(56-29(13)59-27-16(41)10(4-36)52-28(50)24(27)49)6-51-30-23(48)20(45)25(11(5-37)55-30)57-31-21(46)18(43)14(39)8(2-34)53-31/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SOHDKALVEKZCCL-LEEOCJEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61866
name: beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc
def: "A branched glucosamine oligosaccharide comprising three beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via (1->3) head-to-tail linkages." []
synonym: "beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C78H131N3O61" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C78H131N3O61/c1-16(91)79-31-40(100)62(138-74-51(111)44(104)35(95)20(5-83)125-74)28(123-67(31)119)13-120-70-55(115)48(108)60(26(11-89)131-70)136-77-57(117)65(38(98)23(8-86)128-77)141-69-33(81-18(3)93)42(102)64(140-76-53(113)46(106)37(97)22(7-85)127-76)30(134-69)15-122-72-56(116)49(109)61(27(12-90)132-72)137-78-58(118)66(39(99)24(9-87)129-78)142-68-32(80-17(2)92)41(101)63(139-75-52(112)45(105)36(96)21(6-84)126-75)29(133-68)14-121-71-54(114)47(107)59(25(10-88)130-71)135-73-50(110)43(103)34(94)19(4-82)124-73/h19-78,82-90,94-119H,4-15H2,1-3H3,(H,79,91)(H,80,92)(H,81,93)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTLVZCGTTOVJRL-AGCKKSFDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62156
name: alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc
def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end." []
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "Galalpha(1-3)Galalpha(1-4)GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNISLDGFPWIBDF-UQNLLGRDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59266

[Term]
id: CHEBI:62259
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc
def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "Lewis H-1 antigen" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-D-GlcNAc" RELATED [ChEBI:]
synonym: "Anti H type 1 trisaccharide" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Fucalpha1-2Galbeta1-3GlcNAc" RELATED [ChEBI:]
synonym: "Fucalpha(1-2)Galbeta(1-3)GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGSDFCKWGHNUSM-GJGMMKECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:59296
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "human blood group H type 1 trisaccharide" RELATED [ChEBI:]
synonym: "H type I epitope" RELATED [ChEBI:]
synonym: "Fucalpha1-2Galbeta1-3GlcNAcbeta" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "H type I" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "globo-H" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGSDFCKWGHNUSM-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62259

[Term]
id: CHEBI:62263
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc
def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages." []
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "2'-fucosyllactose" RELATED [ChEBI:]
synonym: "Fucalpha1-2Galbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Anti H type 2 trisaccharide" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Lewis H-2 antigen" RELATED [ChEBI:]
synonym: "Fucalpha(1-2)Galbeta(1-4)GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTAQVMXYWFMHF-GJGMMKECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:42088
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
def: "An amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages." []
synonym: "H type 2" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "human blood group H type 2 trisaccharide" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "H type II" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PHTAQVMXYWFMHF-QVPNGJTFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62263

[Term]
id: CHEBI:62265
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc
def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage." []
synonym: "alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lewis a antigen" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:]
synonym: "Lewis a trisaccharide" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "Le(a)" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFDVGUXRLQWLJX-QGTNPELVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:59295
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
def: "A beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." []
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lewis a trisaccharide" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "Le(a)" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFDVGUXRLQWLJX-LPHOMBEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62265

[Term]
id: CHEBI:59440
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc
def: "An amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage." []
synonym: "Fucalpha1-2Galbeta1-3[Fucalpha1-4]GlcNAc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "Lewis b antigen" RELATED [ChEBI:]
synonym: "Le(b)" RELATED [ChEBI:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXNGKCPRVRBHPO-VIXGDSECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:59441
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAc
def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "Fucalpha1-4[Fucalpha1-2Galbeta1-3]GlcNAcbeta-" RELATED [ChEBI:]
synonym: "Lewis b" RELATED [ChEBI:]
synonym: "Le(b)" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXNGKCPRVRBHPO-XLMUYGLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59440

[Term]
id: CHEBI:59442
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-alpha-D-GlcNAc
def: "An alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has alpha-configuration at its anomeric centre." []
synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [IUPAC:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXNGKCPRVRBHPO-RNZSTKBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59440

[Term]
id: CHEBI:62278
name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc
def: "An amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively." []
synonym: "alpha-L-Fuc-(1-2)-alpha-L-Fuc-(1-3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO14/c1-5-10(24)13(27)15(29)19(31-5)35-17-14(28)11(25)6(2)32-20(17)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAINRCMUZRLJPX-CSEZVLSJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62280
name: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc
def: "An amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-alpha-L-fucoopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C26H45NO18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO18/c1-6-12(30)16(34)19(37)24(39-6)44-21-17(35)13(31)8(3)41-26(21)45-22-18(36)14(32)7(2)40-25(22)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRUYBLVDFTUSDJ-XANPQJLYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:62287
name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage." []
synonym: "3-FL" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "3-Fucosyllactosamine" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "Lewis x antigen" RELATED [KEGG GLYCAN:]
synonym: "Tetraantennary neutral lactosaminoglycan" RELATED [KEGG GLYCAN:]
synonym: "Le(x)" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBBOZFUQJDYASD-QGTNPELVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:59294
name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
def: "A beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Le(x)" RELATED [ChEBI:]
synonym: "Lewis x trisaccharide" RELATED [ChEBI:]
synonym: "C20H35NO15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBBOZFUQJDYASD-LPHOMBEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62287

[Term]
id: CHEBI:62316
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp
def: "A branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown." []
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp" RELATED [ChEBI:]
synonym: "Lewis Y antigen" RELATED [ChEBI:]
synonym: "Le(Y)" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "C32H55NO24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXKCYTKUIDTFLY-ZNNSSXPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:61329
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp with configuration alpha at the anomeric centre of the galactose residue at the reducing end." []
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "H. pylori MO19 LPS O-antigen" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp" RELATED [ChEBI:]
synonym: "C32H55NO24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXKCYTKUIDTFLY-QAKSOIPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62316

[Term]
id: CHEBI:59310
name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
def: "A trisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." []
synonym: "alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C20H35NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO14/c1-5-10(24)13(27)14(28)19(31-5)35-17-11(25)6(2)32-20(15(17)29)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAJCMLMPKXXXJD-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62347
name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
def: "An amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position." []
synonym: "alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C20H35NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO14/c1-5-11(25)14(28)17(18(30)31-5)35-19-9(21-7(3)23)16(12(26)8(4-22)33-19)34-20-15(29)13(27)10(24)6(2)32-20/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDTUTXPHBDOWEY-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62378
name: beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
def: "A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively." []
synonym: "beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C22H38N2O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZZNPRAXUPVEEY-QWXFCHLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62379
name: beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position." []
synonym: "N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O19/c1-7-15(34)19(38)21(40)27(44-7)43-6-12-23(48-26-13(29-9(3)32)18(37)17(36)11(5-31)47-26)24(14(25(42)46-12)30-10(4)33)49-28-22(41)20(39)16(35)8(2)45-28/h7-8,11-28,31,34-42H,5-6H2,1-4H3,(H,29,32)(H,30,33)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYHABCDOVOBVOI-TWESURAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59412

[Term]
id: CHEBI:62380
name: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose." []
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C74H122N4O57/c1-17(87)75-33-21(91)5-73(71(113)114,132-57(33)37(95)23(93)7-79)134-61-42(100)28(12-84)122-69(52(61)110)128-55-31(15-117-66-48(106)46(104)39(97)25(9-81)120-66)126-65(36(45(55)103)78-20(4)90)131-60-41(99)27(11-83)121-68(51(60)109)127-54-30(14-86)124-67(49(107)47(54)105)118-16-32-56(44(102)35(77-19(3)89)64(125-32)130-59-40(98)26(10-82)119-63(112)50(59)108)129-70-53(111)62(43(101)29(13-85)123-70)135-74(72(115)116)6-22(92)34(76-18(2)88)58(133-74)38(96)24(94)8-80/h21-70,79-86,91-112H,5-16H2,1-4H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,113,114)(H,115,116)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66+,67+,68-,69-,70-,73-,74-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWXMZGUXDJUHMB-QKWKZYJGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62381
name: alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose." []
synonym: "alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[3,5-dideoxy-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C76H126N4O57" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C76H126N4O57/c1-5-33(95)79-35-21(91)7-75(73(115)116,134-59(35)39(97)23(93)9-81)136-63-44(102)28(14-86)124-71(54(63)112)130-57-31(17-119-68-50(108)48(106)41(99)25(11-83)122-68)128-67(38(47(57)105)78-20(4)90)133-62-43(101)27(13-85)123-70(53(62)111)129-56-30(16-88)126-69(51(109)49(56)107)120-18-32-58(46(104)37(77-19(3)89)66(127-32)132-61-42(100)26(12-84)121-65(114)52(61)110)131-72-55(113)64(45(103)29(15-87)125-72)137-76(74(117)118)8-22(92)36(80-34(96)6-2)60(135-76)40(98)24(94)10-82/h21-32,35-72,81-88,91-94,97-114H,5-18H2,1-4H3,(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,115,116)(H,117,118)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68+,69+,70-,71-,72-,75-,76-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=URBDRRFHTZMHHR-DIGSAWKGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62469
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galbeta" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)44-26(22)45-20-11(27-7(2)31)24(43-10(5-30)14(20)34)46-21-15(35)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJHQPGMMPZEBAC-MYKWKNCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:62471
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl,  beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages." []
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAHLTYBIBGVGRR-LZAWRHSASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:62473
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1->2Galbeta1->3GlcNAcbeta1->4Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1" RELATED [ChEBI:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)22(47)30(50-7)58-27-18(43)15(40)9(3-34)53-32(27)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-25-12(6-37)54-31(23(48)20(25)45)56-24-11(5-36)51-28(49)21(46)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27+,28?,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPYJDGNIXRDHOC-XFFHYTPMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:62475
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown." []
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "C46H78N2O35" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-28(64)22(58)13(4-49)75-46(39)80-35-18(9-54)77-42(20(26(35)62)48-12(3)56)81-37-23(59)14(5-50)73-44(32(37)68)78-34-17(8-53)76-41(19(25(34)61)47-11(2)55)82-38-24(60)15(6-51)74-45(33(38)69)79-36-16(7-52)72-40(70)30(66)29(36)65/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40?,41-,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKLGSUAIMWHGK-RTLMMFOJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62483
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown." []
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "C66H111N3O49" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C66H111N3O49/c1-14-30(80)39(89)45(95)61(101-14)117-55-41(91)32(82)19(6-70)105-65(55)113-50-23(10-74)107-58(27(36(50)86)67-16(3)77)100-13-26-35(85)54(116-60-29(69-18(5)79)38(88)51(25(12-76)109-60)114-66-56(42(92)33(83)20(7-71)106-66)118-62-46(96)40(90)31(81)15(2)102-62)48(98)64(110-26)111-49-24(11-75)108-59(28(37(49)87)68-17(4)78)115-53-34(84)21(8-72)104-63(47(53)97)112-52-22(9-73)103-57(99)44(94)43(52)93/h14-15,19-66,70-76,80-99H,6-13H2,1-5H3,(H,67,77)(H,68,78)(H,69,79)/t14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-,55+,56+,57?,58+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAOMYAMWLFIDMG-WXJVAOFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62484
name: alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2) -[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2) -[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "C52H88N2O39" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C52H88N2O39/c1-11-23(63)30(70)35(75)48(79-11)92-43-32(72)25(65)15(5-55)84-51(43)89-40-22(54-14(4)62)47(82-16(6-56)26(40)66)91-42-28(68)18(8-58)85-52(44(42)93-49-36(76)31(71)24(64)12(2)80-49)88-38-20(10-60)86-46(21(29(38)69)53-13(3)61)90-41-27(67)17(7-57)83-50(37(41)77)87-39-19(9-59)81-45(78)34(74)33(39)73/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45?,46-,47+,48-,49-,50-,51-,52-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZDKRTVKEJWKIM-QGFDTZFESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62503
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue." []
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "C48H81N3O36" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMUWCSYEQMOUGI-BLWYTRGFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62507
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
def: "A branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "(Gal)1 (GlcNAc)1 (LFuc)2" RELATED [KEGG GLYCAN:]
synonym: "Lewis Y" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "Le(y)" RELATED [ChEBI:]
synonym: "Lewis y tetrasaccharide" RELATED [ChEBI:]
synonym: "Lewis y antigen" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Le(y) tetrasaccharide" RELATED [ChEBI:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRHNADOZAAWYLV-VIXGDSECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:59045
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
alt_id: CHEBI:60518
def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure." []
synonym: "Lewis Y" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "Lewis Y tetrasaccharide" RELATED [ChEBI:]
synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "Le(y)" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "Fucalpha1-3(Fucalpha1-2Galbeta1-4)GclNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-Fuc-(1->2)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc" RELATED [ChEBI:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRHNADOZAAWYLV-XLMUYGLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62507

[Term]
id: CHEBI:60596
name: alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
def: "A linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulonosyl-(2->6)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [IUPAC:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-30(17)19(48)12(47)4-40)60-8-16-20(49)23(52)26(55)34(64-16)65-28-15(7-43)63-33(18(22(28)51)39-10(2)45)67-31-21(50)13(5-41)62-35(27(31)56)66-29-14(6-42)61-32(57)25(54)24(29)53/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LZIAPCWNARELDV-UDDYFYEPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:62512
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
def: "A linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end." []
synonym: "N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)2 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "C39H65N3O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-24(55)16(7-45)65-37(28(33)59)68-30-18(9-47)66-35(21(26(30)57)42-12(3)50)69-32-23(54)15(6-44)64-36(27(32)58)67-29-17(8-46)63-34(60)20(25(29)56)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34?,35-,36-,37-,39-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIVQIDQZVCPURA-JZZDMTRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:62532
name: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp
def: "A branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position." []
synonym: "MFLNH-III" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "Monofucosyllacto-N-hexaose-III" RELATED [KEGG GLYCAN:]
synonym: "(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C46H78N2O35" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H78N2O35/c1-10-21(56)26(61)31(66)43(72-10)82-38-20(48-12(3)55)41(77-17(8-53)36(38)80-44-32(67)27(62)22(57)13(4-49)75-44)71-9-18-25(60)39(34(69)46(78-18)79-35-16(7-52)73-40(70)30(65)29(35)64)83-42-19(47-11(2)54)37(24(59)15(6-51)74-42)81-45-33(68)28(63)23(58)14(5-50)76-45/h10,13-46,49-53,56-70H,4-9H2,1-3H3,(H,47,54)(H,48,55)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40?,41+,42-,43-,44-,45-,46-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IEIKZYHDKYKRAL-APCLMFJUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485

[Term]
id: CHEBI:62559
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-Galp
def: "A linear amino tetrasaccharide comprising D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group attached at the 3-position." []
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-(1->3)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose" RELATED [IUPAC:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)43-26(22)45-20-10(5-30)44-24(11(15(20)35)27-7(2)31)46-21-14(34)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24?,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONYHOCMLLIYKMB-RMWDLJNXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22485
is_a: CHEBI:59412

[Term]
id: CHEBI:62099
name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc
def: "A branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "(Gal)2 (GlcNAc)1 (LFuc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKJKPKMCVCXPMF-ZMQUGIHSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:62679
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "blood group B type 2 tetrasaccharide" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NKJKPKMCVCXPMF-WXJHIGGDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62099

[Term]
id: CHEBI:62994
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAc" RELATED [ChEBI:]
synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)45-25(13)44)49-28-21(43)24(17(39)11(5-33)48-28)51-26-14(30-8(2)36)23(16(38)10(4-32)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFWVYBSWTNAQKG-SDWKKIPKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:63116
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc
def: "An amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end." []
synonym: "Galalpha1-3Galbeta1-3GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-D-GlcNAc" RELATED [ChEBI:]
synonym: "alphaGal1-3betaGal1-3GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-16(11(27)7(3-23)33-18(9)32)36-20-15(31)17(12(28)8(4-24)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CGMBNPCAOYSHCK-BWARCVNOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:63232
name: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end." []
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "Galbeta1-3GIcNAcbeta1-3Galbeta" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaGal(1-3)betaGIcNAc(1-3)betaGal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJOPBLPCFAQCNO-GEONDZFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:63234
name: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp
def: "An amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage." []
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaGal(1-3)betaGlcNAc(1-6)betaGal" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)-beta-D-Gal" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-17(37-20-16(31)14(29)10(25)6(2-22)36-20)12(27)7(3-23)35-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGRLGTPQCHJUAN-CWJNYHMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:62184
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp
def: "An amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage." []
synonym: "I trisaccharide" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlNAc-(1->6)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZIJAGXHAXHZJU-CWJNYHMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266
is_a: CHEBI:22485

[Term]
id: CHEBI:63235
name: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
def: "A branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine." []
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1->2(Galalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "LFucalpha1->2(DGalalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta" RELATED [ChEBI:]
synonym: "B Le(b)" RELATED [ChEBI:]
synonym: "alphaFuc(1-2)-[alphaGal(1-3)]betaGal(1-3)[alphaFuc(1-4)]betaGlcNAc" RELATED [ChEBI:]
synonym: "B Lewis b" RELATED [ChEBI:]
synonym: "C32H55NO24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)29(49-7)54-24-12(6-36)51-28(48)13(33-9(3)37)25(24)55-32-27(57-30-22(46)19(43)15(39)8(2)50-30)26(17(41)11(5-35)53-32)56-31-23(47)20(44)16(40)10(4-34)52-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAKHDGZVKNZPFG-XUGDEEITSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268
is_a: CHEBI:22485

[Term]
id: CHEBI:63242
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose" []
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:]
synonym: "Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta" RELATED [ChEBI:]
synonym: "blood group B type 1 tetrasaccharide" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alphaFuc1-2(alphaGal1-3)betaGal1-3betaGlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:]
synonym: "alphaGal1-3(alphaFuc1-2)betaGal1-3betaGlcNAc" RELATED [ChEBI:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UTKJZGYXPDLBQS-STAGDXQRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412
is_a: CHEBI:22485

[Term]
id: CHEBI:59266
name: amino trisaccharide
def: "A trisaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." []
synonym: "amino trisaccharides" RELATED [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:22483

[Term]
id: CHEBI:59300
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc
def: "A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H39NO20" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIECPUURYJLGLP-BFXSNYIPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59307
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo
def: "A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." []
synonym: "(Kdo)3" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O22/c25-4-8(29)16-13(32)7(28)1-23(45-16,20(37)38)43-12-3-24(21(39)40,46-18(15(12)34)10(31)6-27)42-11-2-22(41,19(35)36)44-17(14(11)33)9(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SVTVYHKIIUBKPG-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59312
name: alpha-L-Rhap-(1->3)-alpha-L-2-deoxy-Rhap-(1->3)-beta-D-GlcpNAc
def: "A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages." []
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->3)-alpha-L-2-deoxy-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "C20H35NO13" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO13/c1-6-13(24)9(33-20-17(28)16(27)14(25)7(2)31-20)4-11(30-6)34-18-12(21-8(3)23)19(29)32-10(5-22)15(18)26/h6-7,9-20,22,24-29H,4-5H2,1-3H3,(H,21,23)/t6-,7-,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFBOCFNNXZAZMN-JCJKWOMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59387
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp
def: "An amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence." []
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paragloboside trisaccharide" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGVHVNDLCYSGNE-DYAHILLTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59502
name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
def: "A branched amino trisaccharide consisting of two alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:]
synonym: "GAS CWPS Trisaccharide" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C20H35NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO14/c1-5-10(24)14(28)15(29)20(32-5)35-17-16(11(25)6(2)31-18(17)30)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRUFHJNSWADTKP-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59503
name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap
def: "A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages." []
synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO14/c1-5-10(24)16(14(28)18(30)31-5)35-20-15(29)17(11(25)6(2)32-20)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MRZLCZVJQAILHQ-BJRZJUBRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59492
name: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp
def: "A trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:]
synonym: "GlcNAc-Hep-Hep" RELATED [ChEBI:]
synonym: "C22H39NO18" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTGNBECMDIAECU-SMRVYFIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:60214
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal
def: "An amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)2 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "Galbeta1-4GlcNAcbeta1-6Gal" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Galp" RELATED [ChEBI:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZIJAGXHAXHZJU-MRGJSYKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59487
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "An amino trisaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end)." []
synonym: "i-trisaccharide" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal" RELATED [ChEBI:]
synonym: "Lacto-N-neotetraose" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGVHVNDLCYSGNE-OGBLMHIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:60558
name: alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "An amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae." []
synonym: "Kdo4PGlcN2P2" RELATED [ChEBI:]
synonym: "(GlcN)2 (Kdo)1 (P)3" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:]
synonym: "Kdo4P(2->6)GlcNAc4P(1->6)GlcN1P" RELATED [ChEBI:]
synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39N2O25P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H39N2O25P3/c21-9-13(27)11(25)7(42-18(9)47-50(37,38)39)3-40-17-10(22)14(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-6(45-48(31,32)33)12(26)15(44-20)5(24)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIQBWIDMQXULAL-ZXBQYLSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:60559
name: alpha-D-Kdo-5P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "An amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae." []
synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo5P(2->6)GlcNAc4P(1->6)GlcN1P" RELATED [ChEBI:]
synonym: "(GlcN)2 (Kdo)1 (P)3" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:]
synonym: "C20H39N2O25P3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H39N2O25P3/c21-9-12(27)11(26)7(42-18(9)47-50(37,38)39)3-40-17-10(22)13(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-5(24)15(45-48(31,32)33)14(44-20)6(25)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTPJYZKUPCOHJE-ZXBQYLSCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:61187
name: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
def: "A linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." []
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GalNAcbeta1-4GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "C22H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-14(31)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOYFXYSQFXWFEU-AKLOTRNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:61792
name: beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose
def: "A linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages." []
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C24H43NO14" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H43NO14/c1-8-12(25-11(26)7-24(4,5)33)15(29)20(34-6)23(36-8)39-19-14(28)10(3)37-22(17(19)31)38-18-13(27)9(2)35-21(32)16(18)30/h8-10,12-23,27-33H,7H2,1-6H3,(H,25,26)/t8-,9+,10+,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQFHDYATQNVYHS-RXJHVRFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:61864
name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
def: "An amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "C22H38N2O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZZNPRAXUPVEEY-HRVOHQSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62094
name: alpha-NeupAc-(2->8)-alpha-NeupAc-(2->3)-beta-D-Galp
def: "An amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose." []
synonym: "NeuNAc(alpha2->8)NeuNAc(alpha2->3)Galbeta1" RELATED [ChEBI:]
synonym: "3-O-{(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "NeuAc(alpha2->8)NeuAc(alpha2->3)Galbeta1" RELATED [ChEBI:]
synonym: "DSG" RELATED [ChEBI:]
synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "NeuNAc(alpha2-8)NeuNAc(alpha2-3)Galbeta1" RELATED [ChEBI:]
synonym: "NeuAc(alpha2-8)NeuAc(alpha2-3)Galbeta1" RELATED [ChEBI:]
synonym: "3-O-{(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C28H46N2O22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H46N2O22/c1-8(34)29-15-10(36)3-27(25(44)45,50-21(15)17(39)12(38)5-31)49-14(7-33)19(41)22-16(30-9(2)35)11(37)4-28(51-22,26(46)47)52-23-18(40)13(6-32)48-24(43)20(23)42/h10-24,31-33,36-43H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,27+,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMIALDTXQFBRKH-YVPNKAGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62146
name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
def: "An amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-alpha-D-galactosamine." []
synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc" RELATED [ChEBI:]
synonym: "C21H37NO15" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVUITXFQQQCSAO-RTOXNMLQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62148
name: alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc
def: "An amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine." []
synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" RELATED [ChEBI:]
synonym: "2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc" RELATED [ChEBI:]
synonym: "6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C21H37NO15" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVUITXFQQQCSAO-FOUBJEMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62186
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Manp
def: "An amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose" RELATED [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (Man)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H35NO16" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15+,16-,17-,18?,19-,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZIJAGXHAXHZJU-JTSGWPACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59388
name: alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN
alt_id: CHEBI:62261
def: "A linear amino trisaccharide comprised of  N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->2) and (1->6) respectively." []
synonym: "alpha-GalpNAc-(1->2)-alpha-D-glycero-D-manno-Hepp-(1->6)-alpha-D-GlcpN" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN" RELATED [ChEBI:]
synonym: "N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine" RELATED [ChEBI:]
synonym: "C21H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "C21H38N2O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H38N2O16/c1-5(26)23-10-14(31)11(28)7(3-25)37-20(10)39-18-16(33)15(32)17(6(27)2-24)38-21(18)35-4-8-12(29)13(30)9(22)19(34)36-8/h6-21,24-25,27-34H,2-4,22H2,1H3,(H,23,26)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15+,16+,17-,18+,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNOIWCQANKMXDZ-FEZLUZAVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62273
name: alpha-Neu5Gc-(2->3)-beta-Gal-(1->4)-Glc
def: "An amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety." []
synonym: "alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gc2-3Lac" RELATED [ChEBI:]
synonym: "C23H39NO20" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGYWXADXUBZTCC-HYWRFEJQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62274
name: alpha-Neu5Gc-(2->6)-beta-Gal-(1->4)-Glc
def: "An amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to a lactose moiety." []
synonym: "3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-N-glycoloylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "C23H39NO20" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H39NO20/c25-2-7(29)12(31)19-11(24-10(30)4-27)6(28)1-23(44-19,22(38)39)40-5-9-13(32)14(33)17(36)21(42-9)43-18-8(3-26)41-20(37)16(35)15(18)34/h6-9,11-21,25-29,31-37H,1-5H2,(H,24,30)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTJGCQSXAMNQNC-AXALLACPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62277
name: 9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetyl-D-galactosamine
def: "An amino disaccharide consisting of a 9-O-acetyl-N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety." []
synonym: "alpha-Neu9Ac5Gc-(2->6)-GalNAc" RELATED [JCBN:]
synonym: "9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetylglucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-6-O-[9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H34N2O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H34N2O16/c1-7(25)22-14-17(32)16(31)11(38-19(14)33)6-37-21(20(34)35)3-9(27)13(23-12(29)4-24)18(39-21)15(30)10(28)5-36-8(2)26/h9-11,13-19,24,27-28,30-33H,3-6H2,1-2H3,(H,22,25)(H,23,29)(H,34,35)/t9-,10+,11+,13+,14+,15+,16-,17+,18+,19+,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISLDYJVZWMMZFX-JKSNITKSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:62690
name: 2-O-demethyl-beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose
def: "A linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages." []
synonym: "beta-demethylanthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "beta-demethylanthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-O-demethyl-beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C23H41NO14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H41NO14/c1-7-11(24-10(25)6-23(4,5)33)14(28)15(29)21(35-7)38-19-13(27)9(3)36-22(17(19)31)37-18-12(26)8(2)34-20(32)16(18)30/h7-9,11-22,26-33H,6H2,1-5H3,(H,24,25)/t7-,8+,9+,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKXYOFXMWPLXEH-WADLEYJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59266

[Term]
id: CHEBI:59268
name: amino pentasaccharide
def: "A pentasaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." []
synonym: "amino pentasaccharides" RELATED [ChEBI:]
is_a: CHEBI:22483
is_a: CHEBI:35369

[Term]
id: CHEBI:59308
name: beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap
def: "A branched pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue." []
synonym: "alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:]
synonym: "beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)]-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-alpha-L-rhamnpyranoose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C32H55NO22" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO22/c1-7-14(36)20(42)22(44)30(48-7)54-26-21(43)15(37)8(2)50-32(26)52-24-16(38)10(4)49-31(23(24)45)55-27-25(17(39)9(3)47-28(27)46)53-29-13(33-11(5)35)19(41)18(40)12(6-34)51-29/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZTJANCLYUQLPP-PWKVCJBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59313
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
def: "A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." []
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C32H55NO22" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO22/c1-7-15(37)20(42)26(28(46)47-7)54-29-13(33-11(5)35)24(18(40)12(6-34)51-29)52-31-23(45)25(17(39)10(4)49-31)53-32-27(21(43)16(38)9(3)50-32)55-30-22(44)19(41)14(36)8(2)48-30/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTRKLCPYSIHRAV-PWKVCJBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59384
name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
def: "An amino pentasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." []
synonym: "B(E)CDA" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "C32H55NO23" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO23/c1-7-15(38)20(43)27(28(47)48-7)56-29-13(33-10(4)36)25(17(40)12(6-35)51-29)54-32-23(46)26(55-30-21(44)18(41)14(37)8(2)49-30)24(9(3)50-32)53-31-22(45)19(42)16(39)11(5-34)52-31/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCPQNVAYNPZLHX-PNYKSLIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59369
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
def: "The core polysaccharide sequence for the O-antigen of the Gram-negative bacterium Shigella flexneri." []
synonym: "AB(E)CD" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO23" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO23/c1-7-14(37)18(41)21(44)29(48-7)56-27-20(43)15(38)8(2)49-32(27)55-26-23(46)31(54-25-13(33-10(4)36)28(47)51-12(6-35)17(25)40)50-9(3)24(26)53-30-22(45)19(42)16(39)11(5-34)52-30/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXNPSRDNMSLDMC-QDVAPQJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59048
name: alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol
def: "An allergenic pentasaccharitol which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gp-1beta-b6" RELATED [ChEBI:]
synonym: "GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol" RELATED [ChEBI:]
synonym: "GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol" RELATED [ChEBI:]
synonym: "GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol" RELATED [ChEBI:]
synonym: "GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol" RELATED [ChEBI:]
synonym: "beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-1->2-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-GalNAc-ol" RELATED [ChEBI:]
synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBWVKIQIIRVDFC-YDJKHBCDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59218
name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
def: "The carbohydrate portion of ganglioside GD2." []
synonym: "GD2 carbohydrate moiety" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:]
synonym: "C42H69N3O32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,41+,42-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QBILBYXKBDIUHD-GYJSMNATSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59322
name: beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap
def: "A branched pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO23" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO23/c1-7-14(37)21(44)26(55-29-13(33-10(4)36)19(42)17(40)11(5-34)51-29)31(49-7)56-27-25(54-30-22(45)20(43)18(41)12(6-35)52-30)16(39)9(3)50-32(27)53-24-15(38)8(2)48-28(47)23(24)46/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVQIRVOJYMVJNS-NHLPNOMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:53458
name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
def: "A branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man(1->3)-[alpha-D-Man(1->6)]-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage." []
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannose-(1-3)-[alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-mannose-(1->3)-[alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "MM" RELATED [ChEBI:]
synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTOKCBJDEGPICW-MYRNNJPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:53456
name: alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc
def: "A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage." []
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "00XF(3)" RELATED [ChEBI:]
synonym: "C33H56N2O24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29?,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YZUGNJJKBIRSES-AJJUYHLLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:53549
name: 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose
def: "A pentasaccharide." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUKURNFHYQXCJG-GRMGLOBDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59501
name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
def: "A branched amino pentasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and two N-acetyl beta-D-glucosaminyl residues." []
synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "GAS CWPS Pentasaccharide" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H58N2O23" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFZYIWVCBVWJRY-UKEZEHJMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59580
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown." []
synonym: "lacto-N-fucopentose II" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C32H55NO25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEOXGOPDODNWAZ-KZBIEJSGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59600
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "An amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GlcN)2 (Kdo)3 (P)2" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:]
synonym: "C36H62N2O36P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTCPBFLNTJDSQN-QHJNOUJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:60177
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
def: "A linear pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown." []
synonym: "(Gal)3 (Glc)1 (GlcNAc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "gailiapenta" RELATED [ChEBI:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-17(43)24(56-31-23(49)27(16(42)10(4-36)53-31)59-30-21(47)18(44)14(40)8(2-34)52-30)12(6-38)55-29(13)58-26-15(41)9(3-35)54-32(22(26)48)57-25-11(5-37)51-28(50)20(46)19(25)45/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28?,29+,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVVRPVLKZHACNJ-YDYRXQQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:60380
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc
def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol" RELATED [ChEBI:]
synonym: "C40H65N2O35P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H65N2O35P/c1-11(45)41-21-27(56)25(54)19(71-33(21)58)9-68-34-22(42-12(2)46)28(57)32(77-78(65,66)67)20(72-34)10-70-39(36(61)62)5-18(26(55)30(75-39)16(50)7-44)73-40(37(63)64)4-14(48)24(53)31(76-40)17(51)8-69-38(35(59)60)3-13(47)23(52)29(74-38)15(49)6-43/h13-34,43-44,47-58H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXNWSVWYSNMUGI-HDORSMDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:60483
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc
def: "An amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H64N2O32" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H64N2O32/c1-11(45)41-21-28(57)25(54)19(69-33(21)59)9-66-34-22(42-12(2)46)29(58)26(55)20(70-34)10-68-39(36(62)63)5-18(27(56)31(73-39)16(50)7-44)71-40(37(64)65)4-14(48)24(53)32(74-40)17(51)8-67-38(35(60)61)3-13(47)23(52)30(72-38)15(49)6-43/h13-34,43-44,47-59H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,60,61)(H,62,63)(H,64,65)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCXUZVRHYONTMK-HDORSMDSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:61173
name: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
def: "A branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position." []
synonym: "alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucalpha1-3GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:]
synonym: "C34H58N2O24" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O24/c1-8-17(42)21(46)23(48)33(52-8)58-27-15(35-10(3)40)31(55-13(6-38)19(27)44)57-26-14(7-39)56-32(60-29-20(45)12(5-37)54-30(51)25(29)50)16(36-11(4)41)28(26)59-34-24(49)22(47)18(43)9(2)53-34/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPMLODWGVOZOMK-WMRPDQJRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:62092
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown." []
synonym: "Gal-alpha(1,3)Gal-beta(1,4)GlcNAc-beta(1,3)Gal-beta(1,4)Glc" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)25(57-32-24(49)27(16(41)9(3-35)54-32)59-30-22(47)18(43)14(39)8(2-34)53-30)11(5-37)55-29(13)51-6-12-15(40)19(44)23(48)31(56-12)58-26-10(4-36)52-28(50)21(46)20(26)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28?,29-,30-,31+,32+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPOHOIOXNANONG-NIOSIUQOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:62188
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp
def: "An amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose." []
synonym: "(Gal)3 (GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30?,31-,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVQZPJCYAFFWHK-KIMKOAOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:62950
name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp
def: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp in which the configuration of the D-galactosyl residue at the reducing end is beta." []
synonym: "I pentasaccharide" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WVQZPJCYAFFWHK-RBWQKSDLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62188

[Term]
id: CHEBI:62019
name: [8)-alpha-Neu5Pr-(2->]5
def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 5)." []
synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-NeuNPr-(2->8)]5" RELATED [ChEBI:]
synonym: "(NeuPr)-5" RELATED [ChEBI:]
synonym: "C60H97N5O41" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H97N5O41/c1-6-31(77)61-36-21(71)11-56(97,51(87)88)102-47(36)42(83)27(17-67)98-58(53(91)92)13-23(73)38(63-33(79)8-3)49(104-58)44(85)29(19-69)100-60(55(95)96)15-25(75)40(65-35(81)10-5)50(106-60)45(86)30(20-70)101-59(54(93)94)14-24(74)39(64-34(80)9-4)48(105-59)43(84)28(18-68)99-57(52(89)90)12-22(72)37(62-32(78)7-2)46(103-57)41(82)26(76)16-66/h21-30,36-50,66-76,82-86,97H,6-20H2,1-5H3,(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+,57+,58+,59+,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANGMGCAYESOJOY-NUFSHTTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62297
is_a: CHEBI:59268

[Term]
id: CHEBI:62311
name: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose" RELATED [ChEBI:]
synonym: "C32H55NO26" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UPMYJLDHPCCTMK-ZTBPGHTDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59268

[Term]
id: CHEBI:59412
name: amino tetrasaccharide
def: "A tetrasaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." []
synonym: "amino tetrasaccharides" RELATED [ChEBI:]
is_a: CHEBI:50126
is_a: CHEBI:22483

[Term]
id: CHEBI:59216
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc
def: "A tetrasaccharide consisting of D-galactose-, D-N-acetylgalactosamine-, D-galactose- and D-glucose residues in a linear sequence." []
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GA1 carbohydrate moiety" RELATED [ChEBI:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCXIEPLIUZXCMD-KKFLNDMKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59210
name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc
def: "A linear tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages." []
synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "disialyllactose" RELATED [ChEBI:]
synonym: "GD3 carbohydrate moiety" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "C34H56N2O27" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IESOVNOGVZBLMG-BUZVEHKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59324
name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "A tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end." []
synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO18/c1-6-13(31)17(35)21(23(38)39-6)44-26-22(18(36)14(32)8(3)41-26)45-24-11(27-9(4)29)20(15(33)10(5-28)42-24)43-25-19(37)16(34)12(30)7(2)40-25/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IVMKRQZFPOKFFY-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59303
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc
def: "A tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H51NO27" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OXXZRGFHXXHASW-HAACUUTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59382
name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
def: "A branched tetrasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." []
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "B(E)CD" RELATED [ChEBI:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)46-22-19(38)26(45-21-11(27-8(3)30)23(39)42-10(5-29)14(21)33)41-7(2)20(22)44-25-18(37)16(35)13(32)9(4-28)43-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUQJMDNZQAFCGI-WKWJULSXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59220
name: beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "GM2 carbohydrate moiety" RELATED [ChEBI:]
synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWLQYBRROKYXCE-XMPJNEMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59047
name: methyl 8-\{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy\}octanoate
def: "The 8-(methoxycarbonyl)-1-octyl derivative of the Lewis Y polysaccharide." []
synonym: "methyl 8-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nonoate methyl ester Lewis Y" RELATED [ChEBI:]
synonym: "nLe(y)" RELATED [ChEBI:]
synonym: "C36H63NO21" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYEHUDFSLYCYMM-VQIHNLMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:53494
name: D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol
def: "A branched tetrasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." []
synonym: "HPG-Beta2-N5a" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-L-fucosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)65-32-20(10-47)63-37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)23(42-15(5)51)33(32)66-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35?,36?,37?,38?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTORCXNYVSITPJ-HVJCJEIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59498
name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap
def: "A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." []
synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C26H45NO18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO18/c1-6-12(30)17(35)18(36)25(40-6)45-22-21(44-24-11(27-9(4)29)16(34)15(33)10(5-28)42-24)14(32)8(3)41-26(22)43-20-13(31)7(2)39-23(38)19(20)37/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKUYLOCFSIOAFQ-KZLWEHJKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59861
name: beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep
def: "A tetrasaccharide epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position." []
synonym: "beta-Gal-(1->4)-alpha-Glc-(1->3)-[alpha-GlcNAc-(1->2)]-alpha-Hep" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-alpha-L-Hepp" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H47NO22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H47NO22/c1-6(33)28-11-14(37)12(35)8(3-30)44-25(11)50-23-22(19(42)20(7(34)2-29)47-24(23)43)49-27-18(41)16(39)21(10(5-32)46-27)48-26-17(40)15(38)13(36)9(4-31)45-26/h7-27,29-32,34-43H,2-5H2,1H3,(H,28,33)/t7-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMCUNCYYLYBNSE-GKSOKUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:60220
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc
def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages." []
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-D-Glcp" RELATED [ChEBI:]
synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,3-Glc" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-D-glucose" RELATED [ChEBI:]
synonym: "C26H45NO21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO21/c1-6(32)27-11-20(46-25-17(38)16(37)12(33)7(2-28)44-25)13(34)9(4-30)43-24(11)47-22-15(36)10(5-31)45-26(19(22)40)48-21-14(35)8(3-29)42-23(41)18(21)39/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23?,24+,25+,26+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHWNMDVNDOCCPW-UPENWAIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:60316
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc
def: "A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue.  It is a partial structure of chlamydial lipopolysaccharide (LPS)." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-GlcNAc" RELATED [ChEBI:]
synonym: "C32H51NO27" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXBBLGDMKRUAFL-GGDSRLJSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:62640
name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc
def: "A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS)." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-beta-GlcNAc" RELATED [ChEBI:]
synonym: "C32H51NO27" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXBBLGDMKRUAFL-HAACUUTCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60316

[Term]
id: CHEBI:60376
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P
def: "An amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." []
synonym: "(GlcN)2 (Kdo)2 (P)2" RELATED [KEGG GLYCAN:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:]
synonym: "Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P" RELATED [ChEBI:]
synonym: "C28H50N2O29P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H50N2O29P2/c29-13-18(39)16(37)11(53-24(13)59-61(48,49)50)5-51-23-14(30)19(40)22(58-60(45,46)47)12(54-23)6-52-27(25(41)42)2-10(17(38)21(56-27)9(35)4-32)55-28(26(43)44)1-7(33)15(36)20(57-28)8(34)3-31/h7-24,31-40H,1-6,29-30H2,(H,41,42)(H,43,44)(H2,45,46,47)(H2,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBLQHJLMRFEJIP-XMWKXEIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:60565
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P
def: "An amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:]
synonym: "(GlcN)2 (Kdo)2 (P)1" RELATED [KEGG GLYCAN:]
synonym: "C28H49N2O26P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CUYUOZMVFSEFMF-XMWKXEIYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61171
name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
def: "A branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position." []
synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRVBJXGKYIQPJT-LUBCOEOPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61175
name: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
def: "An amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence." []
synonym: "alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(46-11(5-32)16(23)37)48-22-12(6-33)47-26(13(18(22)39)29-8(2)34)50-24-17(38)10(4-31)45-25(43)21(24)42/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGMGAQAGRLHMLD-IBXNGYDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61179
name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
def: "A branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." []
synonym: "GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1" RELATED [ChEBI:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H48N2O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(50-24-17(38)11(5-32)45-25(43)21(24)42)47-12(6-33)22(23)48-26-13(29-8(2)34)18(39)16(37)10(4-31)46-26/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PRNZDVZVKGXYPQ-IBXNGYDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61189
name: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc
def: "A branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position." []
synonym: "GalNAcbeta1-4(Fucalpha1-2Fucalpha1-3)GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-D-glucosamine" RELATED [ChEBI:]
synonym: "beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "C28H48N2O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25?,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YRVBJXGKYIQPJT-SIMWWNMBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61195
name: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe
def: "A branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position." []
synonym: "methyl alpha-L-fucopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OCH3" RELATED [ChEBI:]
synonym: "beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OCH3" RELATED [ChEBI:]
synonym: "methyl 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "methyl alpha-L-fucosyl-(1->3)-[beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminide" RELATED [ChEBI:]
synonym: "methyl alpha-L-fucopyranosyl-(1->3)-[beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside" RELATED [IUPAC:]
synonym: "beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OMe" RELATED [ChEBI:]
synonym: "C29H50N2O18" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50N2O18/c1-9-13(36)6-14(37)26(43-9)48-24-17(30-11(3)34)28(45-15(7-32)20(24)39)47-23-16(8-33)46-27(42-5)18(31-12(4)35)25(23)49-29-22(41)21(40)19(38)10(2)44-29/h9-10,13-29,32-33,36-41H,6-8H2,1-5H3,(H,30,34)(H,31,35)/t9-,10+,13+,14+,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVZDTSLJUAXYHM-YNMCGEDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61578
name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc
def: "A amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position." []
synonym: "NeuAc(alpha2-3)Gal(beta1-3)[GlcNAc(beta1-6)]GalNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc" RELATED [ChEBI:]
synonym: "(Gal)1 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-D-GlcNAc" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)]-2-acetamido-2-deoxy-D-galactose" RELATED [ChEBI:]
synonym: "C33H55N3O24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-22(47)15(7-39)57-31(25(28)50)58-26-19(36-11(3)42)29(51)55-16(23(26)48)8-54-30-18(35-10(2)41)24(49)21(46)14(6-38)56-30/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29?,30+,31-,33-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HQAKEQYJAQRGME-ZKDPMOARSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61764
name: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap
def: "A linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages." []
synonym: "alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1 (GlcNAc)1 (LRha)2" RELATED [KEGG GLYCAN:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)25(41-6)46-22-14(33)10(5-29)43-26(19(22)38)45-21-11(27-8(3)30)24(42-9(4-28)13(21)32)44-20-7(2)40-23(39)17(36)16(20)35/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJNADGRSJHWASS-VGEKICIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:61069
name: anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap
def: "A linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages." []
synonym: "anthrose tetrasaccharide" RELATED [ChEBI:]
synonym: "anthropyranosyl-(1->3)-Rha-(1->3)-Rha-(1->2)-Rha" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->2)-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthropyranosyl-(1->3)-beta-rhamnopyranosyl-(1->3)-beta-rhamnnopyranosyl-(1->2)-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->2)-6-deoxy-L-mannopyranose" RELATED [IUPAC:]
synonym: "C30H53NO18" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H53NO18/c1-9-14(31-13(32)8-30(5,6)41)18(36)25(42-7)29(44-9)48-23-17(35)12(4)45-27(21(23)39)47-22-16(34)11(3)46-28(20(22)38)49-24-19(37)15(33)10(2)43-26(24)40/h9-12,14-29,33-41H,8H2,1-7H3,(H,31,32)/t9-,10+,11+,12+,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQWUIEBTVLOMCE-VKASMFIOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:62130
name: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
def: "An amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively." []
synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose" RELATED [IUPAC:]
synonym: "Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc" RELATED [ChEBI:]
synonym: "(Gal)2 (GlcNAc)2" RELATED [KEGG GLYCAN:]
synonym: "C28H48N2O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQFWRDMICMXFKR-OUHHVMDGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:62260
name: alpha-D-Glcp-(1->4)-alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN
def: "A linear amino tetrasaccharide comprised of alpha-glucose, N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->4), (1->2) and (1->6) respectively." []
synonym: "alpha-Glc-(1->4)-alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H48N2O21" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48N2O21/c1-6(33)29-12-16(38)22(49-26-20(42)17(39)13(35)8(3-31)46-26)9(4-32)47-25(12)50-23-19(41)18(40)21(7(34)2-30)48-27(23)44-5-10-14(36)15(37)11(28)24(43)45-10/h7-27,30-32,34-43H,2-5,28H2,1H3,(H,29,33)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQRWJNIMKMVVAR-LYRVSOKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:62018
name: [8)-alpha-Neu5Pr-(2->]4
def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4)." []
synonym: "[alpha-NeuNPr-(2->8)]4" RELATED [ChEBI:]
synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NeuPr)-4" RELATED [ChEBI:]
synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:]
synonym: "C48H78N4O33" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C48H78N4O33/c1-5-25(62)49-29-17(57)9-45(78,41(70)71)82-38(29)34(67)22(14-54)79-47(43(74)75)11-19(59)31(51-27(64)7-3)40(84-47)36(69)24(16-56)81-48(44(76)77)12-20(60)32(52-28(65)8-4)39(85-48)35(68)23(15-55)80-46(42(72)73)10-18(58)30(50-26(63)6-2)37(83-46)33(66)21(61)13-53/h17-24,29-40,53-61,66-69,78H,5-16H2,1-4H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,45+,46+,47+,48+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MOGWYQQKWNBZGN-PJRFNICESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62297
is_a: CHEBI:59412

[Term]
id: CHEBI:62307
name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
def: "A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position." []
synonym: "Lewis X antigen" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "Galbeta1,4[Fucalpha1,3]GlcNacbeta1,3Galbeta" RELATED [ChEBI:]
synonym: "Le(X)" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)25(41-6)46-21-11(27-7(2)31)24(47-22-14(34)9(4-29)42-23(40)19(22)39)44-10(5-30)20(21)45-26-18(38)16(36)13(33)8(3-28)43-26/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFZBBUSDVJSDGR-XWFYHZIMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59412

[Term]
id: CHEBI:59373
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp
def: "The decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." []
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)--beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AB(E)CD]2" RELATED [ChEBI:]
synonym: "[AB(E)CD]2" RELATED [ChEBI:]
synonym: "C64H108N2O45" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C64H108N2O45/c1-13-27(73)35(81)41(87)57(93-13)110-53-39(85)29(75)14(2)94-62(53)107-51-45(91)61(98-18(6)47(51)104-59-43(89)37(83)32(78)22(10-68)102-59)106-49-26(66-20(8)72)56(100-24(12-70)34(49)80)109-52-38(84)28(74)16(4)96-64(52)111-54-40(86)30(76)15(3)95-63(54)108-50-44(90)60(105-48-25(65-19(7)71)55(92)99-23(11-69)33(48)79)97-17(5)46(50)103-58-42(88)36(82)31(77)21(9-67)101-58/h13-18,21-64,67-70,73-92H,9-12H2,1-8H3,(H,65,71)(H,66,72)/t13-,14-,15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60-,61-,62-,63-,64-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRTJMHRRLHIZRE-AQEJIARFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:59379
name: [->2]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-[1->]3
def: "The pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." []
synonym: "[AB(E)CD]3" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "[->2][AB(E)CD]-[1->]3" RELATED [ChEBI:]
synonym: "[->2]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-[1->]3" RELATED [ChEBI:]
synonym: "[AB(E)CD]3" RELATED [ChEBI:]
synonym: "C96H161N3O67" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C96H161N3O67/c1-19-40(109)52(121)61(130)85(138-19)164-79-58(127)43(112)20(2)139-92(79)159-75-66(135)90(145-26(8)69(75)154-87-63(132)54(123)47(116)32(14-101)151-87)157-72-38(98-29(11)107)83(148-35(17-104)50(72)119)163-78-57(126)42(111)24(6)143-96(78)166-81-60(129)45(114)22(4)141-94(81)161-76-67(136)91(146-27(9)70(76)155-88-64(133)55(124)48(117)33(15-102)152-88)158-73-39(99-30(12)108)84(149-36(18-105)51(73)120)162-77-56(125)41(110)23(5)142-95(77)165-80-59(128)44(113)21(3)140-93(80)160-74-65(134)89(156-71-37(97-28(10)106)82(137)147-34(16-103)49(71)118)144-25(7)68(74)153-86-62(131)53(122)46(115)31(13-100)150-86/h19-27,31-96,100-105,109-137H,13-18H2,1-12H3,(H,97,106)(H,98,107)(H,99,108)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIBPKQGGGUHZAL-FNVCDFCISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:60478
name: [3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4
def: "The amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages." []
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3)alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rha(1->]4" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C104H174N4O73" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C104H174N4O73/c1-21-45(121)61(137)66(142)94(152-21)178-85-62(138)53(129)33(13-109)163-101(85)167-75-42(106-30(10)118)91(160-38(18-114)58(75)134)172-79-47(123)23(3)153-95(68(79)144)176-83-51(127)27(7)157-99(72(83)148)180-87-64(140)55(131)35(15-111)165-103(87)169-77-44(108-32(12)120)93(162-40(20-116)60(77)136)174-81-49(125)25(5)155-97(70(81)146)177-84-52(128)28(8)158-100(73(84)149)181-88-65(141)56(132)36(16-112)166-104(88)170-76-43(107-31(11)119)92(161-39(19-115)59(76)135)173-80-48(124)24(4)154-96(69(80)145)175-82-50(126)26(6)156-98(71(82)147)179-86-63(139)54(130)34(14-110)164-102(86)168-74-41(105-29(9)117)90(159-37(17-113)57(74)133)171-78-46(122)22(2)151-89(150)67(78)143/h21-28,33-104,109-116,121-150H,13-20H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/t21-,22-,23-,24-,25-,26-,27-,28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NFCGYJOVDUGKGV-LHDHTXAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:60561
name: D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-6-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
def: "A branched amino hexasaccharide corresponding to part of the lipooligosaccharide from Neisseria meningitidis." []
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-6-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo" RELATED [ChEBI:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucosyl-(1->2)-[beta-D-glucosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulosonyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulosonic acid" RELATED [ChEBI:]
synonym: "C46H79N2O40P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(63)23(61)18(9-52)77-39(21)84-38-37(83-40-27(65)26(64)24(62)19(10-53)78-40)29(67)34(20(11-54)88-89(74,75)76-3-2-47)80-42(38)82-36-28(66)31(14(57)6-49)79-41(30(36)68)81-35-17(5-45(73,43(69)70)86-33(35)16(59)8-51)85-46(44(71)72)4-13(56)22(60)32(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,45-,46-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVULXPOIQADCEE-LICNSSDNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:61169
name: [3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]3
def: "A trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]3" RELATED [ChEBI:]
synonym: "trimeric Lewis x" RELATED [ChEBI:]
synonym: "[3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->]3" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine" RELATED [ChEBI:]
synonym: "-[3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1]-3" RELATED [ChEBI:]
synonym: "trimeric Lewis-X" RELATED [ChEBI:]
synonym: "C60H101N3O43" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H101N3O43/c1-13-28(73)34(79)38(83)55(90-13)102-47-25(61-16(4)70)52(89)93-22(10-67)44(47)100-59-42(87)50(32(77)20(8-65)95-59)105-54-27(63-18(6)72)49(104-57-40(85)36(81)30(75)15(3)92-57)46(24(12-69)98-54)101-60-43(88)51(33(78)21(9-66)96-60)106-53-26(62-17(5)71)48(103-56-39(84)35(80)29(74)14(2)91-56)45(23(11-68)97-53)99-58-41(86)37(82)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTQQMBZUSVBAEW-MUVYSQPSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:62297
name: [8)-alpha-Neu5Pr-(2->]n
def: "An amino oligosaccharide comprising two or more alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages." []
synonym: "[alpha-Neu5Pr-(2->8)]n" RELATED [ChEBI:]
synonym: "N-propionylated alpha-(2->8)-linked homosialopolysaccharide" RELATED [ChEBI:]
synonym: "(C12H19NO8)" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:61600
name: [8)-alpha-Neu5Pr-(2->]6
def: "An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 6)." []
synonym: "3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[alpha-Neu5Pr-(2->8)]6" RELATED [ChEBI:]
synonym: "alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr" RELATED [ChEBI:]
synonym: "C72H116N6O49" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C72H116N6O49/c1-7-37(92)73-43-25(85)13-67(116,61(104)105)122-56(43)50(99)32(20-80)117-69(63(108)109)15-27(87)45(75-39(94)9-3)58(124-69)52(101)34(22-82)119-71(65(112)113)17-29(89)47(77-41(96)11-5)60(126-71)54(103)36(24-84)121-72(66(114)115)18-30(90)48(78-42(97)12-6)59(127-72)53(102)35(23-83)120-70(64(110)111)16-28(88)46(76-40(95)10-4)57(125-70)51(100)33(21-81)118-68(62(106)107)14-26(86)44(74-38(93)8-2)55(123-68)49(98)31(91)19-79/h25-36,43-60,79-91,98-103,116H,7-24H2,1-6H3,(H,73,92)(H,74,93)(H,75,94)(H,76,95)(H,77,96)(H,78,97)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+,69+,70+,71+,72+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YIFDPNGQOZFWAC-RVIPJDOISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62297

[Term]
id: CHEBI:61599
name: [8)-alpha-Neu5Ac-(2->]n
def: "An amino oligosaccharide consisting of repeating units of N-acetylneuraminic acid that are joined via alpha-(2->8)-linkages." []
synonym: "[alpha-Neu5Ac-(2->8)]n" RELATED [ChEBI:]
synonym: "poly-alpha-(2->8)-Neu5Ac" RELATED [ChEBI:]
synonym: "[8)-alpha-NeuNAC-(2->]n" RELATED [ChEBI:]
synonym: "poly-alpha-(2->8)-NeuNAc" RELATED [ChEBI:]
synonym: "N-acetylated alpha-(2->8)-linked homosialopolysaccharide" RELATED [ChEBI:]
synonym: "poly[alpha-Neu5Ac-(2->8)]" RELATED [ChEBI:]
synonym: "H2O.(C11H17NO8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:50126
name: tetrasaccharide
alt_id: CHEBI:26934
alt_id: CHEBI:9503
def: "An oligosaccharide comprising four monomeric monosaccharide units." []
synonym: "tetrasaccharides" RELATED [ChEBI:]
synonym: "Tetrasaccharide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:50699

[Term]
id: CHEBI:2376
name: acarbose
def: "A tetrasaccharide that has formula C25H43NO18." []
synonym: "Precose" RELATED [ChemIDplus:]
synonym: "acarbosa" RELATED INN [ChemIDplus:]
synonym: "Precose" RELATED BRAND_NAME [DrugBank:]
synonym: "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "acarbosum" RELATED INN [ChemIDplus:]
synonym: "Glucobay" RELATED BRAND_NAME [DrugBank:]
synonym: "Acarbose" EXACT [KEGG COMPOUND:]
synonym: "acarbose" RELATED INN [ChEBI:]
synonym: "C25H43NO18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:53687
name: beta-(1->4)-galactotetraose
def: "A tetrasaccharide composed of four beta-D-galactose units joined by (1->4)-linkages." []
synonym: "tetragalactose" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [JCBN:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-BCCVJZSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59249
name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man
def: "A tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-linkages." []
synonym: "alpha-linked tetramannoside" RELATED [ChEBI:]
synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:]
synonym: "(Man)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVKKLZMEZUGKOE-SHOVVSDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59250
name: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man
def: "A tetrasaccharide comprising four mannose residues joined by beta-(1->2)-linkages." []
synonym: "beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-linked tetramannoside" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVKKLZMEZUGKOE-JCFPIJKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59279
name: alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap
def: "A tetrasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-glucose and alpha-L-rhamnose residues in a linear sequence." []
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H45NO19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H45NO19/c1-6-12(31)16(35)18(37)25(41-6)46-22-17(36)14(33)9(4-28)43-26(22)44-20-11(27-8(3)30)24(42-10(5-29)15(20)34)45-21-13(32)7(2)40-23(39)19(21)38/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZBSZCXQNKTYPL-HIWOZMAMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59306
name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo
def: "A tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H50O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SKGRFALHFGFSIL-AGBXRWQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59400
name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
def: "A branched tetrasaccharide which constitutes a possible epitope of the O-antigen polysaccharide in Salmonella." []
synonym: "S. thymurium SH 4809 O-PS tetrasaccharide" RELATED [ChEBI:]
synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "G(A)MR" RELATED [ChEBI:]
synonym: "alpha-D-Abe-(1->3)-[alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-D-Abep-(1->3)-[alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "C24H42O18" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(37-6)41-19-13(30)11(5-26)39-24(40-18-7(2)36-21(35)16(33)15(18)32)20(19)42-23-17(34)14(31)12(29)10(4-25)38-23/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVVSYHCMZQYVPI-KWDGXQEQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59404
name: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp
def: "A tetrasaccharide epitope of the O-antigen polysaccharide in Salmonella." []
synonym: "AMRG" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [ChEBI:]
synonym: "alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal" RELATED [ChEBI:]
synonym: "C24H42O18" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBKKKSLORYFXSB-QISORLBUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59425
name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-(2-O-acetyl)-alpha-L-Rhap
def: "A linear tetrasaccharide consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl alpha-L-rhamnose at the reducing end." []
synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-(2-O-acetyl)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H44O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H44O19/c1-6-11(29)16(34)21(26(40-6)44-20-13(31)7(2)38-23(37)22(20)41-9(4)28)45-25-18(36)19(12(30)8(3)39-25)43-24-17(35)15(33)14(32)10(5-27)42-24/h6-8,10-27,29-37H,5H2,1-4H3/t6-,7-,8-,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSEFDBUOLGSDLT-OBUAVMKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59484
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp
def: "A linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4)linkages." []
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-VLNMHUQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59485
name: L-alpha-D-Hepp-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-alpha-D-Hepp
def: "A branched tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues (one at the reducing end) and a single beta-D-glucosyl residue." []
synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp" RELATED [ChEBI:]
synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep" RELATED [ChEBI:]
synonym: "Core oligosaccharide" RELATED [ChEBI:]
synonym: "L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-[beta-Glc-(1->4)]-L-alpha-D-Hep" RELATED [ChEBI:]
synonym: "C27H48O24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWIYRDXYSSEKSJ-WKMBYHCYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59395
name: beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-beta-D-GlcpNAc
def: "A linear tetrasaccharide which forms an important epitope of the Proteus vulgaris O-specific polysaccharide." []
synonym: "beta-D-Glc(1->6)-alpha-D-GlcNAc-(1->3)-alpha-L-QuiNAc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-quinovopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2,6-dideoxy-alpha-L-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H51N3O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H51N3O20/c1-8-18(39)26(17(33-11(4)38)29(48-8)52-25-16(32-10(3)37)27(46)49-13(6-35)21(25)42)53-28-15(31-9(2)36)22(43)20(41)14(51-28)7-47-30-24(45)23(44)19(40)12(5-34)50-30/h8,12-30,34-35,39-46H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYMCGYAKPWLKRR-USPMIDQISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59519
name: L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo
def: "The tetrasaccharide epitope from Haemophilus influenzae MAHI 3." []
synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "C29H50O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IDUJFTFGRZHHJN-DUAQSXFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59943
name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
def: "A tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." []
synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:]
synonym: "C21H36O17" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O17/c1-31-18-14(28)11(25)8(36-18)4-32-19-15(29)12(26)9(37-19)5-33-21-17(13(27)7(3-23)35-21)38-20-16(30)10(24)6(2-22)34-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLVJFVXILROURN-RZTFWLHVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:59944
name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
def: "A tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis." []
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe" RELATED [ChEBI:]
synonym: "methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H36O17" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H36O17/c1-31-18-13(28)11(26)9(36-18)5-32-19-15(30)16(8(4-24)35-19)37-21-17(12(27)7(3-23)34-21)38-20-14(29)10(25)6(2-22)33-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGMGIKPYNHLWJP-PZAQJLKLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:60167
name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru
def: "A tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown." []
synonym: "D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-,23+,24?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQZIYBXSHAGNOE-XDWLJIHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:60188
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp
alt_id: CHEBI:62977
alt_id: CHEBI:63138
def: "A tetrasaccharide comprised of four D-galactose residues connected sequentially by alpha(1->3), beta(1->4) and alpha(1->3) linkages." []
synonym: "3alpha,4beta,3alpha-galactotetraose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha1-3Galbeta1-4Galalpha1-3Gal" RELATED [ChEBI:]
synonym: "alphaGal1-3betaGal1-4alphaGal1-3Gal" RELATED [ChEBI:]
synonym: "(Gal)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-Gal-(1->3)-beta-Gal-(1->4)-alpha-Gal-(1->3)-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-alpha-D-galactosyl-(1->3)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-alpha-D-Gal-(1->3)-D-Gal" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)12(32)14(34)22(40-5)45-20-11(31)7(3-27)41-24(17(20)37)43-18-8(4-28)42-23(15(35)13(18)33)44-19-10(30)6(2-26)39-21(38)16(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+,21?,22-,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEAHRYDVILRNFD-FGKFJTINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:60382
name: alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo
def: "A brached tetrasaccharide epitope consisting of four 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residues, linked as shown." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo" RELATED [ChEBI:]
synonym: "C32H50O29" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-30(59-21,26(48)49)55-8-14(41)24-20(45)16(57-31(27(50)51)2-10(37)18(43)22(60-31)12(39)6-34)4-32(61-24,28(52)53)56-15-3-29(54,25(46)47)58-23(19(15)44)13(40)7-35/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NICOKFYERIUMFB-AGBXRWQGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:60730
name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf
def: "A tetrasaccharide composed of four arabinofuranose residiues in a liner sequence. Corresponds to part of the lipoarabinomannam from Mycobacterium leprae." []
synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinose" RELATED [ChEBI:]
synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara" RELATED [ChEBI:]
synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O17/c21-1-5-9(23)15(29)19(34-5)37-16-12(26)6(2-22)35-20(16)32-4-8-11(25)14(28)18(36-8)31-3-7-10(24)13(27)17(30)33-7/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PJDCJQUYCYVCJH-XDTRJWEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61618
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-, alpha-(1->6)- and alpha-(1->6)-linkages." []
synonym: "(Man)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(27)14(32)19(37)23(42-5)45-20-16(34)10(28)6(2-26)43-24(20)40-4-8-12(30)15(33)18(36)22(44-8)39-3-7-11(29)13(31)17(35)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWQDEWKZZAJJQK-FSSALSTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61620
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages." []
synonym: "(Man)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(28)14(33)18(37)22(41-5)44-20-16(35)11(30)7(3-27)43-24(20)45-19-15(34)10(29)6(2-26)42-23(19)39-4-8-12(31)13(32)17(36)21(38)40-8/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KKMMOTKOMKVHGW-MWFILZMISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61740
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "A linear tetrasaccharide consisting of four alpha-L-rhamnose units joined by sequential (1->2)-, (1->3)- and (1->2)-linkages." []
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C24H42O17" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O17/c1-5-10(26)14(30)19(21(34)35-5)40-23-17(33)18(12(28)8(4)37-23)39-24-20(15(31)11(27)7(3)38-24)41-22-16(32)13(29)9(25)6(2)36-22/h5-34H,1-4H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IRIIWEGKAGJFAT-DEYYSOJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61775
name: beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf
def: "A tetrasaccharide composed of four beta-D-galactofuranose units joined by (1->5)-linkages." []
synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranose" RELATED [ChEBI:]
synonym: "[beta-D-Galf-1,5-beta-D-Galf]2" RELATED [ChEBI:]
synonym: "(Galf)4" RELATED [KEGG GLYCAN:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5(29)17-10(31)14(35)22(43-17)40-7(3-27)19-12(33)16(37)24(45-19)41-8(4-28)20-11(32)15(36)23(44-20)39-6(2-26)18-9(30)13(34)21(38)42-18/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WILAMSJJFXCPFB-UENSPYRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61789
name: beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man
def: "A linear tetrasaccharide comprising four mannose units joined by sequential beta-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages." []
synonym: "beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "(Man)4" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RVKKLZMEZUGKOE-ZNDIOTGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61805
name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear tetrasaccharide comprising three successive Gal residues and a Glc at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages." []
synonym: "Galalpha(1->4)Galbeta(1->3)Galbeta(1->4)Glc" RELATED [ChEBI:]
synonym: "Gal-alpha-(1->4)-Gal-beta-(1->3)-Gal-beta-(1->4)-Glc" RELATED [ChEBI:]
synonym: "Galp-alpha-(1->4)-Galp-beta-(1->3)-Galp-beta-(1->4)-Glcp" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21?,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFDQDPIWXNGUOF-ZUNYBDFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:61986
name: maltotetraose tetrasaccharide
def: "A tetrasaccharides comprised of four D-glucose residues connected by alpha(1->4) linkages." []
synonym: "maltotetraoses" RELATED [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:28460
name: maltotetraose
alt_id: CHEBI:25145
alt_id: CHEBI:6671
alt_id: CHEBI:44299
def: "A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." []
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltotetraose" EXACT [KEGG COMPOUND:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYQJCPNSAVWAFU-KVXMBEGHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61986

[Term]
id: CHEBI:61988
name: alpha-maltotetraose
def: "A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:]
synonym: "maltotetraose" RELATED [ChEBI:]
synonym: "cellotetraose" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-ZLBHSGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61986

[Term]
id: CHEBI:53489
name: D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol
def: "A tetrasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." []
synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPG-Beta2-N4b" RELATED [ChEBI:]
synonym: "C32H56N4O21" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H56N4O21/c1-10(42)33-14(5-37)27(22(47)15(46)6-38)55-32-21(36-13(4)45)29(57-31-20(35-12(3)44)26(51)24(49)17(8-40)53-31)28(18(9-41)54-32)56-30-19(34-11(2)43)25(50)23(48)16(7-39)52-30/h14-32,37-41,46-51H,5-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVDUNSWPZDVEGG-QSLANCFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62142
name: beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose." []
synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5(27)19-13(32)18(37)24(44-19)42-6(2-26)20-14(33)17(36)23(45-20)40-4-8-10(29)12(31)16(35)22(43-8)39-3-7-9(28)11(30)15(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21?,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRJLWKYECUQPDF-YKPCVMMMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62334
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp
def: "A branched tetrasaccharide comprising D-galactose at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "C24H42O20" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O20/c1-5-9(28)13(32)15(34)22(38-5)44-20-19(43-23-16(35)14(33)10(29)6(2-25)40-23)12(31)8(4-27)41-24(20)42-18-11(30)7(3-26)39-21(37)17(18)36/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGKGQTWQAOKUJU-JCMQLNSKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62376
name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp
def: "A branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position." []
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannose" RELATED [ChEBI:]
synonym: "C23H40O20" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H40O20/c24-1-6-10(28)13(31)16(34)21(40-6)38-4-8-12(30)18(42-23-17(35)14(32)11(29)7(2-25)41-23)19(20(36)39-8)43-22-15(33)9(27)5(26)3-37-22/h5-36H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTURILBWOMJRQX-USCICLFSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62556
name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear tetrasaccharide comprising four mannose units joined by alpha-(1->6)-linkages." []
synonym: "(Man)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFKPJBWUFOESDV-JCFPIJKISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62999
name: beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp
def: "A tetrasaccharide that consists of four D-galactose units connected by beta-(1->6)-linkages." []
synonym: "(Gal)4" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "beta-(1->6)-galactotetraose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galbeta1-6Galbeta1-6Galbeta1-6Gal" RELATED [ChEBI:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFKPJBWUFOESDV-KKGWACKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62973
name: mannotetraose
def: "A tetrasaccharide comprised of four D-mannose residues connected by beta(1->4) linkages." []
synonym: "beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp" RELATED [JCBN:]
synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-MHJOMNRISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62972
name: xylotetraose
def: "A tetrasaccharide comprised of four D-xylose residues connected by beta(1->4) linkages." []
synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O17" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17?,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPTPSLHFVHXOBZ-BIKCPUHGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:62974
name: cellotetraose
def: "A tetrasaccharide comprised of four D-glucose residues connected by beta(1->4) linkages." []
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-D-glucoopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:]
synonym: "C24H42O21" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-YQGOCCRESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:41650
name: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp
is_a: CHEBI:62974

[Term]
id: CHEBI:62970
name: arabinotetraose
def: "A tetrasaccharide comprised of four D-arabinose residues connected by alpha(1->5) linkages." []
synonym: "alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf" RELATED [JCBN:]
synonym: "alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-D-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H34O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17?,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSTRHYGKXBFFON-LCRPWJRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:27603
name: 1(F)-alpha-D-galactosylraffinose
alt_id: CHEBI:19201
alt_id: CHEBI:11370
alt_id: CHEBI:815
def: "A tetrasaccharide that has formula C24H42O21." []
synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1F-alpha-D-galactosylraffinose" RELATED [ChEBI:]
synonym: "1F-alpha-D-Galactosylraffinose" RELATED [KEGG COMPOUND:]
synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VGKIRQHUZIZMIP-XNSRJBNMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:28754
name: alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-fructosyl alpha-D-glucoside
alt_id: CHEBI:22377
alt_id: CHEBI:10234
is_a: CHEBI:50126

[Term]
id: CHEBI:17631
name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
alt_id: CHEBI:18911
alt_id: CHEBI:11164
alt_id: CHEBI:525
alt_id: CHEBI:61299
def: "A linear tetrasaccharide composed of four D-mannose units, joined by alpha-linkages." []
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)4" RELATED [KEGG GLYCAN:]
synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "Manalpha1->3Manalpha1->2Manalpha1->2Man" RELATED [ChEBI:]
synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:]
synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXPDEZAEUSDDQF-SHOVVSDRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50126

[Term]
id: CHEBI:27150
name: trisaccharide
synonym: "trisaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:16885
name: 1(F)-beta-D-fructosylsucrose
alt_id: CHEBI:11371
alt_id: CHEBI:19202
alt_id: CHEBI:816
def: "A trisaccharide that has formula C18H32O16." []
synonym: "beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "1F-beta-D-fructosylsucrose" RELATED [ChEBI:]
synonym: "1F-beta-D-Fructosylsucrose" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKVUDSJSOXZCJX-VUOLFOLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:20679
name: 6(F)-alpha-D-galactosylsucrose
is_a: CHEBI:27150

[Term]
id: CHEBI:28191
name: 6-alpha-maltosylglucose
alt_id: CHEBI:2238
alt_id: CHEBI:20696
is_a: CHEBI:27150

[Term]
id: CHEBI:17332
name: planteose
alt_id: CHEBI:2240
alt_id: CHEBI:12240
alt_id: CHEBI:20759
def: "A trisaccharide that has formula C18H32O16." []
synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Planteose" EXACT [KEGG COMPOUND:]
synonym: "6F-alpha-D-Galactosylsucrose" RELATED [KEGG COMPOUND:]
synonym: "6F-alpha-D-galactosylsucrose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIBVDXPSJBYJFT-ZQSKZDJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:28782
name: gentianose
alt_id: CHEBI:22765
alt_id: CHEBI:10372
def: "A trisaccharide that has formula C18H32O16." []
synonym: "beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:]
synonym: "beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [ChEBI:]
synonym: "beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [KEGG COMPOUND:]
synonym: "Gentianose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUPFEKGTMRGPLJ-WSCXOGSTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:27387
name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-D-glucose
alt_id: CHEBI:20942
alt_id: CHEBI:4129
is_a: CHEBI:27150

[Term]
id: CHEBI:16634
name: raffinose
alt_id: CHEBI:49843
alt_id: CHEBI:8771
alt_id: CHEBI:26521
alt_id: CHEBI:15015
def: "A trisaccharide composed of D-galactose, D-fructose, and D-glucose." []
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melitriose" RELATED [KEGG COMPOUND:]
synonym: "Gossypose" RELATED [KEGG COMPOUND:]
synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG COMPOUND:]
synonym: "Raffinose" EXACT [KEGG COMPOUND:]
synonym: "Melitose" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:42141
name: beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside
is_a: CHEBI:27150

[Term]
id: CHEBI:42894
name: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWIZNVHXZXRPDR-GORMUSACSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:6731
name: melezitose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside" RELATED [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melizitose" RELATED [ChemIDplus:]
synonym: "Melezitose" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWIZNVHXZXRPDR-WSCXOGSTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:9859
name: umbelliferose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "alpha-D-Galp-(1->2)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Umbelliferose" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNRUEZIDUKQGRH-YZUCMPLFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:7912
name: panose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose" RELATED [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Panose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCLAHGAZPPEVDX-MQHGYYCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:30957
name: chacotriose
def: "A trisaccharide that has formula C18H32O14." []
synonym: "Chacotriose" EXACT [Beilstein:]
synonym: "Chacotrioside" RELATED [Beilstein:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNIXKIRFSWLVQV-LDQQUJRXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:3528
name: cellotriose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glc" RELATED [IUPAC:]
synonym: "Cellotriose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-ZWSAEMDYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:31005
name: manninotriose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "Manninotriose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose" RELATED [ChemIDplus:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWBNHMXJMCXLU-YRBKNLIBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:32491
name: solatriose
def: "A trisaccharide that has formula C18H32O15." []
synonym: "O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-D-galactose" RELATED [ChemIDplus:]
synonym: "solatriose" EXACT [KEGG GLYCAN:]
synonym: "solanine" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal" RELATED [JCBN:]
synonym: "solasonine" RELATED [KEGG GLYCAN:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O15" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16?,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNBZPOHDTUWNMW-QVCHUJKCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:30990
name: isopanose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltosaccharide" RELATED [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOMCONPAMXXLBX-MQHGYYCBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:50389
name: alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-QHOUIDNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:50661
name: loliose
def: "A trisaccharide that has formula C18H32O16." []
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->2)-beta-D-Fru" RELATED [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AEVXMUQAEMWBMR-ZRQHEJPJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:53453
name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp
def: "A trisaccharide compound consisting of a mannose residue having two further mannose residues attached via alpha-(1->3)- and alpha-(1->6)-linkages." []
synonym: "3,6-di-O-(alpha-D-mannopyranosyl)-D-mannopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannotriose" RELATED [ChEBI:]
synonym: "M3" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-D-mannose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJZMZIMBDAXZCX-OBTQOVPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61794
name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp
def: "alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp with alpha configuration at the anomeric centre of the mannose residue at the reducing end." []
synonym: "(Man)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-di-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man" RELATED [ChEBI:]
synonym: "Mannotriose" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJZMZIMBDAXZCX-XNRWUJQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53453

[Term]
id: CHEBI:53690
name: beta-D-GlcpA-(1->3)-alpha-D-GalpA-(1->2)-L-Rha
def: "A trisaccharide comprising sequentially linked D-glucuronic acid, D-galacturonic acid and 6-deoxy-L-rhamnose residues." []
synonym: "beta-D-glucopyranuronosyl-(1->3)-alpha-D-galactopyranuronosyl-(1->2)-6-deoxy-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O17" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/t2-,3-,4-,5+,6-,7+,8+,9+,10-,11-,12-,13+,16?,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQXWNXNNCNMCTA-ZYFRMAFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:55512
name: erlose
def: "A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring." []
synonym: "Glucosylsucrose" RELATED [ChemIDplus:]
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sucrosylglucose" RELATED [ChemIDplus:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVVCFHXLWDDRHG-KKNDGLDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:55514
name: laminaritriose
def: "A trisaccharide consisting of three beta-(1->3)-linked D-glucopyranose units with undefined stereochemistry at the reducing end." []
synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-OGEYSLCJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59226
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
def: "The carbohydrate portion of ganglioside GM3." []
synonym: "GM3 carbohydrate moiety" RELATED [ChEBI:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "C23H39NO19" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CILYIEBUXJIHCO-UITFWXMXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59281
name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp
def: "A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear sequence." []
synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:]
synonym: "C18H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)31-14-8(21)5(2)29-18(13(14)26)32-15-11(24)9(22)6(3-19)30-16(15)27/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAAYQVSPTAVCRE-GMGNTGKYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59292
name: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo
def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-14(33)8(28)2-24(46-18,21(39)40)43-12-3-22(41,19(35)36)44-17(15(12)34)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWUOCEYDSDYWMC-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59319
name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp
def: "A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end." []
synonym: "alpha-D-Gal(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" RELATED [ChEBI:]
synonym: "C18H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LSAKLQNQHXTPFN-HLJUHOIZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59469
name: beta-D-Glcp3,6Me2-(1->4)-alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me
def: "A linear trisaccharide consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit." []
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mycobacterium leprae PGL-1 trisaccharide" RELATED [ChEBI:]
synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C23H42O14" RELATED FORMULA [ChEBI:]
synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C23H42O14/c1-9-12(24)17(30-5)19(21(27)33-9)37-23-20(32-7)18(31-6)15(10(2)34-23)36-22-14(26)16(29-4)13(25)11(35-22)8-28-3/h9-27H,8H2,1-7H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVRACXICERQKQX-KVKABROFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59481
name: alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp
def: "A trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4)linkages." []
synonym: "alpha-D-Gal-(1->4)-alpha-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "Globotriose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Gal-(1->4)-alpha-Gal-(1->4)-beta-Glc" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-KLBXQZKASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59493
name: beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-|(1->3)]-L-alpha-D-Hepp
def: "A branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown." []
synonym: "beta-D-Glc-(1->4)-[L-alpha-D-Hep-|(1->3)]-L-alpha-D-Hep" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O18" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEZRFXUHVYVTBG-WNGRHNMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60187
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Gal
alt_id: CHEBI:62782
def: "A trisaccharide consisting of three D-galactosyl residues connected via sequential alpha-(1->3)- and beta-(1->4)-linkages." []
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-galactose" RELATED [ChEBI:]
synonym: "alphaGal1-3betaGal1-4Gal" RELATED [ChEBI:]
synonym: "(Gal)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Galp" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODDPRQJTYDIWJU-RXOJRZLOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60212
name: alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru
def: "A trisaccharide composed of D-galactose, D-fructose, and D-glucose, linked as shown." []
synonym: "alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf" RELATED [ChEBI:]
synonym: "D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17+,18?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUPFEKGTMRGPLJ-FRRCUXBVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60243
name: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp
alt_id: CHEBI:62108
def: "A branched trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position." []
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp" EXACT [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-D-galactose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" RELATED [IUPAC:]
synonym: "B-tri" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose" RELATED [ChEBI:]
synonym: "Btri" RELATED [ChEBI:]
synonym: "alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [ChEBI:]
synonym: "Gal-alpha1,3(Fuc-alpha1,2)Gal" RELATED [ChEBI:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNBZPOHDTUWNMW-OUUCXATCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61010
name: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal
def: "A branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position." []
synonym: "alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "alphaGal1->3(alphaFuc1->2)betaGal" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal" RELATED [ChEBI:]
synonym: "Galalpha1-3(Fucalpha1-2)Galbeta" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "blood group B trisaccharide" RELATED [ChEBI:]
synonym: "B antigen trisaccharide" RELATED [ChEBI:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XNBZPOHDTUWNMW-VAVSLJLZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60243

[Term]
id: CHEBI:60350
name: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-OAll
def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre." []
synonym: "allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)" RELATED [ChEBI:]
synonym: "C27H42O22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H42O22/c1-2-3-44-26(23(40)41)6-15(18(37)20(48-26)13(33)8-29)46-27(24(42)43)5-11(31)17(36)21(49-27)14(34)9-45-25(22(38)39)4-10(30)16(35)19(47-25)12(32)7-28/h2,10-21,28-37H,1,3-9H2,(H,38,39)(H,40,41)(H,42,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHRGTIVLJDYHDH-RCNNKATQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60393
name: alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo
def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a branched sequence." []
synonym: "Kdo(2->8)[Kdo(2->4)]Kdo" RELATED [ChEBI:]
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H38O22" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-15(34)12(3-22(41,44-18)19(35)36)43-24(21(39)40)2-8(28)14(33)17(46-24)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODUXWSZMWJAAPV-VGCKMWDQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60650
name: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap
def: "A linear trisaccharide, which forms part of the repeating unit of the Salmonella serogroup B oligosaccharide." []
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [IUPAC:]
synonym: "alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C18H32O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13/c1-5-7(20)3-8(21)17(28-5)31-15-10(22)9(4-19)29-18(13(15)25)30-14-6(2)27-16(26)12(24)11(14)23/h5-26H,3-4H2,1-2H3/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OACNEKMQXUEJNI-XTJUUCMTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:60946
name: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc
def: "A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety at the 4-position." []
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal-alpha(1,3)Gal-beta(1,4)Glc" RELATED [ChEBI:]
synonym: "3'-galactosyllactose" RELATED [ChEBI:]
synonym: "alphaGal1-3betaGal1-4Glc" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "Gal-alpha1,3Gal-beta1,4Glc" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODDPRQJTYDIWJU-HLICEBNFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:59443
name: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "An alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre." []
synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alphaGal(1->3)betaGal(1->4)betaGlc" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODDPRQJTYDIWJU-MDSPGJTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60946

[Term]
id: CHEBI:60948
name: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc
def: "A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." []
synonym: "4'-galactosyllactose" RELATED [ChEBI:]
synonym: "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galalpha1-4Gal-beta1-4Glc" RELATED [ChEBI:]
synonym: "Galalpha1-4Gal-beta1-4Glc~OH" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "Gal-alpha1,4Gal-beta1,4-Glc" RELATED [ChEBI:]
synonym: "4-O-(4-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose" RELATED [ChemIDplus:]
synonym: "Gal-alpha-1,4-Gal-beta-1,4-Glc" RELATED [ChEBI:]
synonym: "Pk" RELATED [ChEBI:]
synonym: "Galalpha1,4Gal-beta1,4Glc" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-ANKSBSNASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61306
name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages" []
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)3" RELATED [KEGG GLYCAN:]
synonym: "Manalpha1->3Manalpha1->2Man" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHAOFBCHXGZGOR-CCFXQEQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61611
name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A trisaccharide consisting of three alpha-(1->6)-linked D-mannopyranose units with undefined stereochemistry at the reducing end." []
synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "(Man)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-WHFFQBEVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61612
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)- and alpha-(1->6)-linkages" []
synonym: "(Man)3" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OEEQIADBUWFDPO-UEANRVJISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61613
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)-linkages" []
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)3" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBIAGWOJDEOMN-CCFXQEQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61762
name: beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-D-Glcp
def: "A linear trisaccharide consisting of three D-glucose units joined by beta-(1->2)-linkages" []
synonym: "beta-D-Glc-(1->2)-beta-D-Glc-(1->2)-D-Glc" RELATED [ChEBI:]
synonym: "(Glc)3" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-D-glucose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBIAGWOJDEOMN-FYHZSNTMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61763
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
def: "A linear trisaccharide consisting of three L-rhamose units joined by alpha-(1->2)-linkages" []
synonym: "(LRha)3" RELATED [KEGG GLYCAN:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose" RELATED [ChEBI:]
synonym: "C18H32O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13/c1-4-8(20)11(23)14(16(26)27-4)30-18-15(12(24)9(21)6(3)29-18)31-17-13(25)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CIMGRECQNMYJCY-AXAHEAMVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61765
name: beta-(1->6)-galactotriose
def: "A trisaccharide composed of three beta-D-galactose units joined by (1->6)-linkages." []
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)3" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-GDNUZVBLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61771
name: beta-(1->3)-galactotriose
def: "A trisaccharide composed of three beta-D-galactose units joined by (1->3)-linkages." []
synonym: "beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "(Gal)3" RELATED [KEGG GLYCAN:]
synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-BNXXFJMQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:40896
name: beta-(1->4)-galactotriose
def: "A trisaccharide composed of three beta-D-galactose units joined by (1->4)-linkages." []
synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [ChEBI:]
synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-XJJKTWKOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61773
name: alpha-L-Araf-(1->3)-beta-D-Galp-(1->6)-D-Galp
def: "A linear trisaccharide composed of D-galactose having a alpha-L-arabinosyl-(1->3)-beta-D-galactosyl moiety attached at the 6-position" []
synonym: "alpha-L-arabinofuranosyl-(1->3)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-arabinosyl-(1->3)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "alpha-L-Ara-(1->3)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:]
synonym: "C17H30O15" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O15/c18-1-4-7(20)12(25)17(31-4)32-14-9(22)5(2-19)30-16(13(14)26)28-3-6-8(21)10(23)11(24)15(27)29-6/h4-27H,1-3H2/t4-,5+,6+,7-,8-,9-,10-,11+,12+,13+,14-,15?,16+,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NXZHHOFKMMSAJE-WGVCGZQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61782
name: beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear trisaccharide consisting of three D-mannose units joined by sequential beta-(1->2)- and alpha-(1->2)-linkages." []
synonym: "beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "Manpbeta1-2Manpalphal-2Man" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)3" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQBIAGWOJDEOMN-OBTQOVPTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61788
name: 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-2-O-methyl-alpha-L-rhamnose
def: "A linear trisaccharide consisting of 2-O-methyl-alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position." []
synonym: "2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha-(1->3)-2-O-methyl-alpha-L-Rha" RELATED [ChEBI:]
synonym: "(LFuc2Me3Me4Me)1 (LRha)1 (LRha2Me)1" RELATED [KEGG GLYCAN:]
synonym: "2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap-(1->3)-2-O-methyl-alpha-L-Rhap" RELATED [ChEBI:]
synonym: "6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:]
synonym: "C22H40O13" RELATED FORMULA [ChEBI:]
synonym: "CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H40O13/c1-8-12(24)16(18(29-6)20(26)31-8)35-21-13(25)15(11(23)9(2)32-21)34-22-19(30-7)17(28-5)14(27-4)10(3)33-22/h8-26H,1-7H3/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOOHTJRDQLGOKH-SQHWTPSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61856
name: beta-L-Rhap-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp
def: "A trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose." []
synonym: "beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-galactose" RELATED [ChEBI:]
synonym: "beta-L-Rha-(1->4)-beta-D-Glc-(1->4)-beta-D-Gal" RELATED [ChEBI:]
synonym: "beta-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)8(22)12(26)17(29-4)32-15-6(3-20)31-18(13(27)10(15)24)33-14-5(2-19)30-16(28)11(25)9(14)23/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRSXSNOOHWJZDV-OYGSXECQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61867
name: alpha-L-Rhap-(1->2)-beta-D-Galp-(1->4)-beta-L-Rhap
def: "A trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose." []
synonym: "alpha-L-Rha-(1->2)-beta-D-Gal-(1->4)-beta-L-Rha" RELATED [ChEBI:]
synonym: "alpha-L-rhamnosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-L-rhamnose" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose" RELATED [IUPAC:]
synonym: "C18H32O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O14/c1-4-7(20)9(22)13(26)17(29-4)32-15-10(23)8(21)6(3-19)30-18(15)31-14-5(2)28-16(27)12(25)11(14)24/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13+,14-,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKYLWGKGMZIXON-INNYRQIPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:61991
name: maltotriose trisaccharide
def: "A trisaccharide comprised of three D-glucose residues connected by alpha(1->4) linkages." []
synonym: "maltotrioses" RELATED [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:27931
name: alpha-maltotriose
alt_id: CHEBI:6672
alt_id: CHEBI:43937
alt_id: CHEBI:25146
def: "A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:]
synonym: "Maltotriose" RELATED [KEGG COMPOUND:]
synonym: "Amylotriose" RELATED [KEGG COMPOUND:]
synonym: "MALTOTRIOSE" RELATED [PDBeChem:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-PXXRMHSHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61991

[Term]
id: CHEBI:61993
name: maltotriose
def: "A maltotriose trisaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." []
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:]
synonym: "D-maltotriose" RELATED [ChEBI:]
synonym: "Amylotriose" RELATED [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXVWSYJTUUKTEA-CGQAXDJHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61991

[Term]
id: CHEBI:27649
name: isomaltotriose
alt_id: CHEBI:24902
alt_id: CHEBI:6027
def: "A trisaccharide that has formula C18H32O16." []
synonym: "Isomaltotri-itol" RELATED [KEGG COMPOUND:]
synonym: "Isomaltosaccharide" RELATED [KEGG COMPOUND:]
synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose" RELATED [ChemIDplus:]
synonym: "Isomaltotriose" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZWBNHMXJMCXLU-BLAUPYHCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62056
name: alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->3)-alpha-D-Rhap
def: "A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage." []
synonym: "alpha-D-Rha-(1-2)-alpha-D-Rha-(1-3)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranose" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1->2)-alpha-D-Rha-(1->3)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)31-15-11(23)8(20)5(2)29-18(15)30-14-9(21)6(3)27-16(26)13(14)25/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJAJSBJJXYAWJW-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62058
name: alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap
def: "A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage." []
synonym: "alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranose" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1-3)-alpha-D-Rha-(1-2)-alpha-D-Rha" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13/c1-4-8(20)11(23)15(16(26)27-4)31-18-13(25)14(9(21)6(3)29-18)30-17-12(24)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OSPGNJQPCHJVFG-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62061
name: alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap
def: "A trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively." []
synonym: "alpha-D-rhamnopyranosyl-(1->2)-[alpha-D-rhamnopyranosyl-(1->3)]-alpha-D-rhamnopyranose" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-D-mannopyranosyl-(1->2)-[6-deoxy-alpha-D-mannopyranosyl-(1->3)]-6-deoxy-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rha-(1->2)-[alpha-D-Rha-(1->3)]-alpha-D-Rha" RELATED [ChEBI:]
synonym: "alpha-D-Rha-(1-2)-[alpha-D-Rha-(1-3)]-alpha-D-Rha" RELATED [ChEBI:]
synonym: "C18H32O13" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)30-14-9(21)6(3)27-16(26)15(14)31-18-13(25)11(23)8(20)5(2)29-18/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FLQJAMBLHDQHJK-NAVBLJQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62104
name: alpha-D-galactosyl-(1->6)-alpha,alpha-trehalose
def: "A trisaccharide with a structure in which a galactosyl residue is linked alpha(1->6) to alpha,alpha-trehalose." []
synonym: "alpha-D-Galactopyranosyl(1->6)trehalose" RELATED [ChEBI:]
synonym: "alpha-D-Galactopyranosyl-(1->6)-trehalose" RELATED [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gal(alpha1-6)trehalose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JPQYDVAIBALJDC-SWANJTMFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62114
name: beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-Glcp
def: "A trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end." []
synonym: "beta-D-glucosyl-(1->3)-beta-D-glucuronosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "(Glc)2 (GlcA)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Glc-(1->3)-beta-D-GlcA-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O17" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)34-13-10(26)14(15(28)29)35-18(11(13)27)33-12-4(2-20)31-16(30)8(24)7(12)23/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,16-,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLGYAYLOJBIVIL-DNZDHMGISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62145
name: beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position." []
synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4(20)15-11(25)14(28)18(34-15)31-3-6-8(22)10(24)13(27)17(33-6)30-2-5-7(21)9(23)12(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIVQKQRXNQELBG-RQRWEYPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62373
name: alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp
def: "A branched trisaccharide consisting of beta-D-mannose having beta-D-xylosyl and alpha-D-mannosyl residues attached at the 2- and 6-positions respectively." []
synonym: "alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man" RELATED [ChEBI:]
synonym: "C17H30O15" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30O15/c18-1-5-8(21)10(23)13(26)16(31-5)29-3-6-9(22)11(24)14(15(27)30-6)32-17-12(25)7(20)4(19)2-28-17/h4-27H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12-,13+,14+,15-,16+,17+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFRSBPSLWCTVBP-LASNEUDCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62785
name: beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp
def: "A trisaccharide consisting of three mannose units connected via beta-(1->4) linkages." []
synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)3" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Man-(1->4)-beta-D-Man-(1->4)-D-Man" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-D-mannose" RELATED [ChEBI:]
synonym: "Mannotriose" RELATED [KEGG GLYCAN:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-CUGKXTJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62795
name: beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp
def: "A trisaccharide consisting of three beta-D-mannose units connected via (1->4) linkages." []
synonym: "beta-D-Man-(1->4)-beta-D-Man-(1->4)-beta-D-Man" RELATED [ChEBI:]
synonym: "beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-beta-D-mannose" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-PMNVVCTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62785

[Term]
id: CHEBI:62780
name: nigerotriose
def: "A trisaccharide consisting of three glucose units connected via alpha-(1->3) linkages." []
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-D-Glc" RELATED [ChEBI:]
synonym: "Nigerosaccharide" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-VXXRBQRTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62798
name: alpha-nigerotriose
def: "A trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages." []
synonym: "alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-D-glucose" RELATED [ChEBI:]
synonym: "alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Glc" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Glcp" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-OSFBVWQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62780

[Term]
id: CHEBI:62777
name: maltotriulose
def: "A trisaccharide consisting of two glucose residues and one fructose (at the reducing end, connected by sequential alpha-(1->4)-linkages." []
synonym: "alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-Fru" RELATED [ChEBI:]
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Fru)1 (Glc)2" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Fruf" RELATED [ChEBI:]
synonym: "alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-D-fructose" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-5-8(23)9(24)11(26)16(30-5)32-13-6(2-20)31-17(12(27)10(13)25)33-14-7(3-21)34-18(29,4-22)15(14)28/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16-,17-,18?/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGPATWVHNYVVEE-SKPZHCOCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62781
name: alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-L-Araf
def: "A trisaccharide consisting of three L-arabinose units connected via alpha-(1->5) linkages." []
synonym: "arabinotriose" RELATED [ChEBI:]
synonym: "alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-L-arabinose" RELATED [ChEBI:]
synonym: "alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-L-Ara" RELATED [ChEBI:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUGBMVAQMSBUQH-AVVLTFFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62799
name: alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-alpha-L-Araf
def: "A trisaccharide consisting of three alpha-L-arabinose units connected via (1->5) linkages." []
synonym: "alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-alpha-L-Ara" RELATED [ChEBI:]
synonym: "alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-alpha-L-arabinose" RELATED [ChEBI:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUGBMVAQMSBUQH-BGHOBRCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62781

[Term]
id: CHEBI:62783
name: beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-D-Xylp
def: "A trisaccharide consisting of three D-xylose units connected via beta-(1->4)-linkages." []
synonym: "beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-D-Xyl" RELATED [ChEBI:]
synonym: "xylotriose" RELATED [ChEBI:]
synonym: "beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-D-xylose" RELATED [ChEBI:]
synonym: "(Xyl)3" RELATED [KEGG GLYCAN:]
synonym: "Xylosaccharide" RELATED [KEGG GLYCAN:]
synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13?,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCSJTDYCNQHPRJ-FDVJSPBESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62797
name: beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp
def: "A trisaccharide consisting of three beta-D-xylose units connected via (1->4)-linkages." []
synonym: "beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-beta-D-Xyl" RELATED [ChEBI:]
synonym: "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-beta-D-xylosyl" RELATED [ChEBI:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62783

[Term]
id: CHEBI:62948
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp
def: "A trisaccharide consisting of beta-D-glucose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position." []
synonym: "alphaFuc(1-2)betaGal(1-4)betaGlc" RELATED [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucose" RELATED [ChEBI:]
synonym: "H type 6" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNFSYLYCDAVZGP-OHWKOEMOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:62949
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp
def: "A trisaccharide consisting of beta-D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 3-position." []
synonym: "alphaFuc(1-2)betaGal(1-3)betaGal" RELATED [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" RELATED [IUPAC:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-Gal" RELATED [ChEBI:]
synonym: "alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-galactose" RELATED [ChEBI:]
synonym: "H type 5" RELATED [ChEBI:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-11(25)8(22)5(2-19)31-18(15)32-14-9(23)6(3-20)30-16(28)13(14)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAGCYJQYIZLILX-UZXJMBPOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:63141
name: beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
def: "A linear trisaccharide comprising D-glucose (at the reducing end) having a beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position." []
synonym: "beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-O-beta-D-galactosyl-D-lactose" RELATED [ChEBI:]
synonym: "4-O-(4-O-beta-D-galactosyl-beta-D-galactosyl)-D-glucose" RELATED [ChEBI:]
synonym: "Galbeta1-4Galbeta1-4Glc" RELATED [ChEBI:]
synonym: "(Gal)2 (Glc)1" RELATED [KEGG GLYCAN:]
synonym: "beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc" RELATED [ChEBI:]
synonym: "4-O-(4-O-beta-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-Gal-(1->4)-beta-Gal-(1->4)-Glc" RELATED [ChEBI:]
synonym: "Galbeta1,4Galbeta1,4Glc" RELATED [ChEBI:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-YXENHOCSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:63259
name: beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp
def: "A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively." []
synonym: "beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose" RELATED [ChEBI:]
synonym: "beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp" EXACT [UniProt:]
synonym: "C18H32O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWVRQJBCBCTFLT-XXFCETQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27150

[Term]
id: CHEBI:35369
name: pentasaccharide
def: "An oligomer comprising five monomeric monosaccharide units." []
synonym: "pentasaccharides" RELATED [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:28586
name: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
alt_id: CHEBI:22764
alt_id: CHEBI:10371
is_a: CHEBI:35369

[Term]
id: CHEBI:43663
name: (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-\{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy\}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside
is_a: CHEBI:35369

[Term]
id: CHEBI:59407
name: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
def: "A branched pentasaccharide epitope of the O-antigen polysaccharide in Salmonella." []
synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "RG(A)MR" RELATED [ChEBI:]
synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-D-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:]
synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:]
synonym: "C30H52O22" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NYMMEMNZIHSXEZ-BLAKMWPASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:59494
name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp
def: "A linear pentasaccharide consisiting of five D-mannose residues all joined via (1->2)-linkages." []
synonym: "LM5" RELATED [ChEBI:]
synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:]
synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPUCVGTXBQBBNA-ZPTICZJCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:59518
name: beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo
def: "The pentasaccharide epitope from Haemophilus influenzae MAHI 4." []
synonym: "beta-D-Gal-(1->2)-L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Gal-(1->2)-L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:]
synonym: "C35H60O31" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H60O31/c36-2-8(42)22-16(49)18(51)29(65-33-28(17(50)15(48)23(61-33)9(43)3-37)64-30-19(52)14(47)13(46)12(6-40)58-30)32(60-22)63-27-20(53)24(10(44)4-38)59-31(21(27)54)62-25-7(41)1-35(57,34(55)56)66-26(25)11(45)5-39/h7-33,36-54,57H,1-6H2,(H,55,56)/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUCUZICTXUSESR-CFWVAZGNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61075
name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-D-Manp
def: "A branched pentasaccharide consisting of five D-mannosyl residues linked via alpha(1->3) and alpha(1->6) glycosidic bonds." []
synonym: "alpha-D-Man-(1right3)-[alpha-D-Man-(1right6)-[alpha-D-Man-(1right3)]-alpha-D-Man-(1right6)]-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(34)16(39)19(42)27(51-6)48-5-10-15(38)25(56-30-21(44)18(41)13(36)8(3-33)53-30)23(46)28(54-10)49-4-9-14(37)24(22(45)26(47)50-9)55-29-20(43)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKSKGIYZFBXTSY-AXCHSLTKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61309
name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear pentasaccharide composed of five D-mannose units, connected by alpha-linkages." []
synonym: "alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannpyranoose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mannopentaose" RELATED [KEGG GLYCAN:]
synonym: "(Man)5" RELATED [KEGG GLYCAN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)23(26(47)48-6)54-29-25(19(44)14(39)8(3-33)51-29)56-30-24(18(43)13(38)9(4-34)52-30)55-28-21(46)22(15(40)10(5-35)50-28)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEILDJFXFAIOMK-WQCXAXTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61315
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp
def: "A branched pentasaccharide composed of five D-mannose units, linked as shown" []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-D-Man" RELATED [ChEBI:]
synonym: "Manalpha1->2Manalpha1->2(Manalpha1->2Manalpha1->6)Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Man)5" RELATED [KEGG GLYCAN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(35)16(40)21(45)27(50-6)55-24-19(43)13(37)8(3-33)52-29(24)48-5-10-15(39)18(42)23(26(47)49-10)54-30-25(20(44)14(38)9(4-34)53-30)56-28-22(46)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGBMHIUXGCQHSY-UTSNXQORSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61621
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear pentasaccharide comprising five mannose residues joined by sequential alpha-(1->2)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->6)-linkages." []
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "(Man)5" RELATED [KEGG GLYCAN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(35)17(41)22(46)27(50-6)54-24-19(43)13(37)8(3-33)52-29(24)56-25-20(44)14(38)9(4-34)53-30(25)55-23-18(42)12(36)7(2-32)51-28(23)48-5-10-15(39)16(40)21(45)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COWIPTBPQFKYNU-ZINAIKTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61622
name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear pentasaccharide comprising five mannose residues all joined by alpha-(1->2)-linkages." []
synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "(Man)5" RELATED [KEGG GLYCAN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LPUCVGTXBQBBNA-WQCXAXTQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61624
name: alpha-D-Glcp-(1->6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages." []
synonym: "alpha-D-Glc-(1->6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "(Glc)1 (Man)4" RELATED [KEGG GLYCAN:]
synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-glucosyl-(1->6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-12(36)18(42)23(26(47)49-6)54-29-25(20(44)14(38)8(3-33)51-29)56-30-24(19(43)13(37)9(4-34)52-30)55-28-22(46)17(41)15(39)10(53-28)5-48-27-21(45)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEFMIEPKNLKKPG-NHZFZTOQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61767
name: 4-O-Me-beta-D-GlcpA-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp
def: "A pentasaccharide composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages." []
synonym: "(Gal)4 (GlcA4Me)1" RELATED [KEGG GLYCAN:]
synonym: "4-O-methyl-beta-D-glucopyranuronosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-Me-beta-D-GlcA-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:]
synonym: "4-O-methyl-beta-D-glucuronosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:]
synonym: "C31H52O27" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H52O27/c1-49-24-18(40)23(45)31(58-25(24)26(46)47)53-5-9-13(35)17(39)22(44)30(57-9)52-4-8-12(34)16(38)21(43)29(56-8)51-3-7-11(33)15(37)20(42)28(55-7)50-2-6-10(32)14(36)19(41)27(48)54-6/h6-25,27-45,48H,2-5H2,1H3,(H,46,47)/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25+,27?,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDVIYUBICOPFLI-GXALUGTJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61996
name: maltopentaose pentasaccharide
def: "A pentasaccharide comprised of five D-glucose residues connected by alpha(1->4) linkages." []
synonym: "maltopentaoses" RELATED [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:61952
name: alpha-maltopentaose
def: "A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [JCBN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNIPWXXIGNQQF-DWTFCAFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61996

[Term]
id: CHEBI:62006
name: maltopentaose
def: "A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form." []
synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc" RELATED [JCBN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FJCUPROCOFFUSR-GMMZZHHDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:61996

[Term]
id: CHEBI:62143
name: beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-D-Manp
def: "A pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end." []
synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6(35)22-13(38)19(44)28(53-22)50-8(3-33)24-15(40)21(46)30(55-24)52-9(4-34)25-16(41)20(45)29(56-25)51-7(2-32)23-14(39)18(43)27(54-23)48-5-10-11(36)12(37)17(42)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWTPKPPXADFXFB-RSPIDBDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:62557
name: alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
def: "A linear pentasaccharide comprising five mannose units joined by alpha-(1->6)-linkages." []
synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man" RELATED [ChEBI:]
synonym: "alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose" RELATED [ChEBI:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKJNEIZIUZSCIE-LVHGYZJTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:62657
name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
def: "A branched pentasaccharide consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively." []
synonym: "Manalpha1->3(Manalpha1->6)Manalpha1->2Manalpha1->2Man" RELATED [ChEBI:]
synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:]
synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:]
synonym: "Mannopentaose" RELATED [KEGG GLYCAN:]
synonym: "(Man)5" RELATED [KEGG GLYCAN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-13(37)18(42)24(26(47)49-6)55-30-25(19(43)14(38)9(4-34)52-30)56-29-22(46)23(54-28-21(45)17(41)12(36)8(3-33)51-28)15(39)10(53-29)5-48-27-20(44)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YETHWGOYCQLNKG-FHERGOJNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:62976
name: cellopentaose
def: "A pentasaccharide comprised of five D-glucose residues connected by beta(1->4) linkages." []
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNIPWXXIGNQQF-XHCCAYEESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:49536
name: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp-(1->4)
is_a: CHEBI:62976

[Term]
id: CHEBI:62975
name: galactopentaose
def: "A pentasaccharide comprised of galactose residues." []
synonym: "galactopentaoses" RELATED [ChEBI:]
is_a: CHEBI:35369

[Term]
id: CHEBI:63142
name: beta(1->3)-D-galactopentaose
def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->3)." []
synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp" RELATED [JCBN:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUQINGLDFWYORW-KZYLRUPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62975

[Term]
id: CHEBI:63143
name: beta(1->4)-D-galactopentaose
def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->4)." []
synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [JCBN:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FTNIPWXXIGNQQF-CRENBMRLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62975

[Term]
id: CHEBI:63144
name: beta(1->6)-D-galactopentaose
def: "A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->6)." []
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp" RELATED [JCBN:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H52O26" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKJNEIZIUZSCIE-ATUSZKIJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:62975

[Term]
id: CHEBI:37863
name: chalcoperoxol
is_a: CHEBI:36962

[Term]
id: CHEBI:37864
name: thioperoxol
synonym: "organic thiohydroperoxides" RELATED [ChEBI:]
synonym: "thioperoxols" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioperoxols" RELATED [ChEBI:]
synonym: "thiohydroperoxides" RELATED [IUPAC:]
synonym: "thioperoxol" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37863

[Term]
id: CHEBI:37865
name: OS-thioperoxol
is_a: CHEBI:37864

[Term]
id: CHEBI:52465
name: organochalcogenate
def: "A compound of the general formula M-ER where E is a chalcogen and R is an organyl group." []
synonym: "organochalcogenates" RELATED [ChEBI:]
synonym: "chalcogenate" RELATED [ChEBI:]
synonym: "organo-chalcogenate" RELATED [ChEBI:]
is_a: CHEBI:36962

[Term]
id: CHEBI:52468
name: organotellurate
def: "A compound of the general formula M-TeR where R is an organyl group" []
synonym: "organotellurates" RELATED [ChEBI:]
synonym: "tellurates" RELATED [ChEBI:]
synonym: "organo-tellurates" RELATED [ChEBI:]
is_a: CHEBI:52465

[Term]
id: CHEBI:52467
name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](TePh)
def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenyltelluryl group." []
synonym: "(benzenetellurolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H52NTeU" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N.2C10H15.C6H6Te.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPDSIHOQFFKKDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52468
is_a: CHEBI:37587

[Term]
id: CHEBI:33653
name: aliphatic compound
def: "Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds." []
synonym: "aliphatic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:33654
name: alicyclic compound
def: "An aliphatic compound having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." []
synonym: "alicyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33653
is_a: CHEBI:33598

[Term]
id: CHEBI:33667
name: benzyne
def: "1,2-didehydrobenzene and its derivatives formed by substitution." []
synonym: "benzynes" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzynes" RELATED [ChEBI:]
is_a: CHEBI:33654

[Term]
id: CHEBI:23493
name: cyclopentanes
def: "Cyclopentane and its derivatives formed by substitution." []
is_a: CHEBI:33654

[Term]
id: CHEBI:41476
name: 1-methylcyclopentanecarboxylic acid
def: "A cyclopentane that has formula C7H12O2." []
synonym: "1-METHYL-1-CARBOXY-CYCLOPENTANE" RELATED [PDBeChem:]
synonym: "1-methylcyclopentanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(CCCC1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNIBBVOEXUQHFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23493

[Term]
id: CHEBI:51454
name: cyclopropanes
def: "Cyclopropane and its derivatives formed by substitution." []
is_a: CHEBI:33654

[Term]
id: CHEBI:51455
name: cyclopropenes
def: "Cyclopropene and its derivatives formed by substitution." []
is_a: CHEBI:33654

[Term]
id: CHEBI:46238
name: U100313
synonym: "[H][C@](C1C=C1)(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)cc(oc1=O)[C@H](CC)Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OORLDLMDGJZAFM-MNNSJKJDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51455

[Term]
id: CHEBI:33832
name: organic cyclic compound
synonym: "organic cyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:33598
name: carbocyclic compound
def: "A cyclic compound in which all of the ring members are carbon atoms." []
synonym: "carbocyclic compound" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbocycle" RELATED [ChEBI:]
synonym: "carbocyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33597
is_a: CHEBI:33832

[Term]
id: CHEBI:33836
name: benzenoid aromatic compound
synonym: "benzenoid aromatic compounds" RELATED [ChEBI:]
synonym: "benzenoid compound" RELATED [ChEBI:]
is_a: CHEBI:33659
is_a: CHEBI:33598

[Term]
id: CHEBI:22888
name: biphenyls
is_a: CHEBI:33836
is_a: CHEBI:36820

[Term]
id: CHEBI:22496
name: aminobiphenyl
is_a: CHEBI:22888

[Term]
id: CHEBI:29010
name: 2'-aminobiphenyl-2,3-diol
alt_id: CHEBI:19233
alt_id: CHEBI:834
def: "An aminobiphenyl that has formula C12H11NO2." []
synonym: "2'-amino-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Aminobiphenyl-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1-c1cccc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WPDDFIBFWKUENN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22496

[Term]
id: CHEBI:1784
name: biphenyl-4-amine
def: "An aminobiphenyl that has formula C12H11N." []
synonym: "4-aminodiphenyl" RELATED [ChemIDplus:]
synonym: "p-xenylamine" RELATED [ChemIDplus:]
synonym: "paraaminodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "p-aminodiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminobiphenyl" RELATED [KEGG COMPOUND:]
synonym: "biphenyl-4-ylamine" RELATED [NIST Chemistry WebBook:]
synonym: "p-biphenylamine" RELATED [ChemIDplus:]
synonym: "4-amino-1,1'-biphenyl" RELATED [ChemIDplus:]
synonym: "4-biphenylamine" RELATED [ChemIDplus:]
synonym: "p-phenylaniline" RELATED [NIST Chemistry WebBook:]
synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22496

[Term]
id: CHEBI:35435
name: 4'-aminobiphenyl-4-ol
def: "An aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'." []
synonym: "4'-amino-4-biphenylol" RELATED [ChemIDplus:]
synonym: "4-amino-4'-hydroxybiphenyl" RELATED [ChemIDplus:]
synonym: "4-amino-4'-hydroxybiphenol" RELATED [ChemIDplus:]
synonym: "4'-amino-[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11NO" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQZZZAFQKXTFKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22496

[Term]
id: CHEBI:17097
name: biphenyl
alt_id: CHEBI:3113
alt_id: CHEBI:13909
alt_id: CHEBI:22887
alt_id: CHEBI:41238
def: "A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond." []
synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Diphenyl" RELATED [KEGG COMPOUND:]
synonym: "1,1'-Biphenyl" RELATED [KEGG COMPOUND:]
synonym: "Phenylbenzene" RELATED [KEGG COMPOUND:]
synonym: "Biphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888

[Term]
id: CHEBI:24681
name: hydroxybiphenyls
is_a: CHEBI:22888

[Term]
id: CHEBI:28517
name: biphenyl-2,2',3-triol
alt_id: CHEBI:852
alt_id: CHEBI:19276
def: "A hydroxybiphenyl that has formula C12H10O3." []
synonym: "2,2',3-biphenyltriol" RELATED [ChemIDplus:]
synonym: "[1,1'-biphenyl]-2,2',3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-hydroxyphenyl)catechol" RELATED [ChemIDplus:]
synonym: "2,2',3-Trihydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C12H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1O)-c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=USBNIYMZDQVDSO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:28970
name: biphenyl-2,2'-diol
alt_id: CHEBI:19282
alt_id: CHEBI:856
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "[1,1'-biphenyl]-2,2'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o,o'-biphenol" RELATED [NIST Chemistry WebBook:]
synonym: "o,o'-dihydroxybiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "o,o'-diphenol" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxy-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "o-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2'-biphenol" RELATED [ChemIDplus:]
synonym: "2,2'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMHDGJOMLMDPJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:16205
name: biphenyl-2,3-diol
alt_id: CHEBI:3114
alt_id: CHEBI:13910
alt_id: CHEBI:19321
alt_id: CHEBI:41216
alt_id: CHEBI:11428
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-biphenyldiol" RELATED [ChemIDplus:]
synonym: "(1,1'-biphenyl)-2,3-diol" RELATED [ChemIDplus:]
synonym: "Biphenyl-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "3-Phenylcatechol" RELATED [KEGG COMPOUND:]
synonym: "BIPHENYL-2,3-DIOL" EXACT [PDBeChem:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(-c2ccccc2)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKOQAAJBYBTSBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:17043
name: biphenyl-2-ol
alt_id: CHEBI:19629
alt_id: CHEBI:11591
alt_id: CHEBI:1146
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "o-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-diphenylol" RELATED [ChemIDplus:]
synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus:]
synonym: "o-phenylphenol" RELATED [ChemIDplus:]
synonym: "2-Biphenylol" RELATED [KEGG COMPOUND:]
synonym: "2-Hydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "2-Phenylphenol" RELATED [KEGG COMPOUND:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:24680
name: hydroxybiphenyl
is_a: CHEBI:24681

[Term]
id: CHEBI:34367
name: biphenyl-4,4'-diol
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "4,4'-Biphenyldiol" RELATED [KEGG COMPOUND:]
synonym: "[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DOD" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "p,p'-biphenol" RELATED [NIST Chemistry WebBook:]
synonym: "p,p'-dihydroxybiphenyl" RELATED [ChemIDplus:]
synonym: "4,4'-biphenol" RELATED [NIST Chemistry WebBook:]
synonym: "4,4'-dioxydiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCCBEIPGXKNHFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:34422
name: biphenyl-4-ol
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "4-hydroxydiphenyl" RELATED [ChemIDplus:]
synonym: "p-phenylphenol" RELATED [ChemIDplus:]
synonym: "p-biphenylol" RELATED [ChemIDplus:]
synonym: "para-hydroxydiphenyl" RELATED [ChemIDplus:]
synonym: "4-biphenylol" RELATED [ChemIDplus:]
synonym: "p-hydroxydiphenyl" RELATED [ChemIDplus:]
synonym: "para-phenylphenol" RELATED [ChemIDplus:]
synonym: "4-Phenylphenol" RELATED [KEGG COMPOUND:]
synonym: "[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybiphenyl" RELATED [ChemIDplus:]
synonym: "4-Hydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "4-diphenylol" RELATED [ChemIDplus:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXVFYQXJAXKLAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:34338
name: biphenyl-3-ol
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "3-Phenylphenol" RELATED [KEGG COMPOUND:]
synonym: "3-hydroxydiphenyl" RELATED [ChemIDplus:]
synonym: "m-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "3-biphenylol" RELATED [NIST Chemistry WebBook:]
synonym: "biphenyl-3-ol" EXACT [ChemIDplus:]
synonym: "3-Hydroxybiphenyl" RELATED [KEGG COMPOUND:]
synonym: "m-hydroxybiphenyl" RELATED [NIST Chemistry WebBook:]
synonym: "m-phenylphenol" RELATED [ChemIDplus:]
synonym: "[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UBXYXCRCOKCZIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24681

[Term]
id: CHEBI:19280
name: 2,2'-biphenyldimethanol
def: "A biphenyl that has formula C14H14O2." []
synonym: "2,2'-biphenyldimethanol" EXACT [UM-BBD:]
synonym: "2,2'-bis(hydroxymethyl)biphenyl" RELATED [UM-BBD:]
synonym: "[1,1'-biphenyl]-2,2'-diyldimethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14O2" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccccc1-c1ccccc1CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIMJANTUJQGSEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888

[Term]
id: CHEBI:52069
name: 3,5-dihydroxybiphenyl
def: "A biphenyl that has formula C12H10O2." []
synonym: "biphenyl-3,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UAVUNEWOYVVSEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22888

[Term]
id: CHEBI:25961
name: phenanthrenes
is_a: CHEBI:33836
is_a: CHEBI:38032

[Term]
id: CHEBI:27753
name: 1-methoxyphenanthrene
alt_id: CHEBI:19058
alt_id: CHEBI:638
def: "A phenanthrene that has formula C15H12O." []
synonym: "1-methoxyphenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl 1-phenanthryl ether" RELATED [IUPAC:]
synonym: "1-Methoxyphenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONMKCYMMGBIVPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25961

[Term]
id: CHEBI:37454
name: 9,10-phenanthroquinone
alt_id: CHEBI:2330
alt_id: CHEBI:20817
def: "A phenanthrene that has formula C14H8O2." []
synonym: "phenanthrene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-phenanthrenequinone" RELATED [UM-BBD:]
synonym: "9,10-Phenanthroquinone" EXACT [KEGG COMPOUND:]
synonym: "Phenanthraquinone" RELATED [KEGG COMPOUND:]
synonym: "9,10-Phenanthrenedione" RELATED [KEGG COMPOUND:]
synonym: "Phenanthrenequinone" RELATED [KEGG COMPOUND:]
synonym: "C14H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYVYAPXYZVYDHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25961

[Term]
id: CHEBI:23738
name: dihydrophenanthrenediol
synonym: "dihydrophenanthrenediols" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25961

[Term]
id: CHEBI:37464
name: 3,4-dihydrophenanthrene-3,4-diol
def: "A dihydrophenanthrenediol that has formula C14H12O2." []
synonym: "3,4-dihydro-3,4-phenanthrenediol" RELATED [ChemIDplus:]
synonym: "phenanthrene-3,4-dihydrodiol" RELATED [ChemIDplus:]
synonym: "3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydromorphol" RELATED [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=Cc2ccc3ccccc3c2C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23738

[Term]
id: CHEBI:27051
name: trans-3,4-dihydrophenanthrene-3,4-diol
synonym: "trans-3,4-dihydrodiolphenanthrene" RELATED [UM-BBD:]
synonym: "trans-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "trans-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene-trans-3,4-dihydrodiol" RELATED [UM-BBD:]
synonym: "rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37464

[Term]
id: CHEBI:37467
name: (3S,4S)-3,4-dihydrophenanthrene-3,4-diol
def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." []
synonym: "(3S,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-GXTWGEPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27051

[Term]
id: CHEBI:37468
name: (3R,4R)-3,4-dihydrophenanthrene-3,4-diol
def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." []
synonym: "(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-OCCSQVGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27051

[Term]
id: CHEBI:23286
name: cis-3,4-dihydrophenanthrene-3,4-diol
synonym: "cis-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene-cis-3,4-dihydrodiol" RELATED [UM-BBD:]
synonym: "cis-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "rel-(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3,4-dihydrophenanthrene-3,4-diol" EXACT [UM-BBD:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37464

[Term]
id: CHEBI:37465
name: (3R,4S)-3,4-dihydrophenanthrene-3,4-diol
def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." []
synonym: "(3R,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-TZMCWYRMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23286

[Term]
id: CHEBI:15386
name: (3S,4R)-3,4-dihydrophenanthrene-3,4-diol
alt_id: CHEBI:54
alt_id: CHEBI:10751
def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." []
synonym: "(+)-cis-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol" RELATED [KEGG COMPOUND:]
synonym: "cis-3,4-Dihydroxy-3,4-dihydrophenanthrene" RELATED [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-JSGCOSHPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23286

[Term]
id: CHEBI:37469
name: 9,10-dihydrophenanthrene-9,10-diol
def: "A dihydrophenanthrenediol that has formula C14H12O2." []
synonym: "9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23738

[Term]
id: CHEBI:37470
name: trans-9,10-dihydrophenanthrene-9,10-diol
synonym: "(E)-9,10-dihydroxy-9,10-dihydrophenanthrene" RELATED [ChemIDplus:]
synonym: "rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-9,10-dihydro-9,10-phenanthrenediol" RELATED [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37469

[Term]
id: CHEBI:28951
name: (9S,10S)-9,10-dihydrophenanthrene-9,10-diol
alt_id: CHEBI:27065
alt_id: CHEBI:10718
def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." []
synonym: "(9S,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-9(S),10(S)-Dihydrodiolphenanthrene" RELATED [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37470

[Term]
id: CHEBI:27066
name: (9R,10R)-9,10-dihydrophenanthrene-9,10-diol
def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." []
synonym: "(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-9R,10R-dihydrodiolphenanthrene" RELATED [UM-BBD:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37470

[Term]
id: CHEBI:37471
name: cis-9,10-dihydrophenanthrene-9,10-diol
def: "A 9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." []
synonym: "(9R,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-OKILXGFUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37469

[Term]
id: CHEBI:37475
name: 1,2-dihydrophenanthrene-1,2-diol
def: "A dihydrophenanthrenediol that has formula C14H12O2." []
synonym: "1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=Cc2c(ccc3ccccc23)C1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23738

[Term]
id: CHEBI:27038
name: trans-1,2-dihydrophenanthrene-1,2-diol
synonym: "trans-1,2-dihydro-1,2-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene-trans-1,2-dihydrodiol" RELATED [UM-BBD:]
synonym: "trans-1,2-dihydrodiolphenanthrene" RELATED [UM-BBD:]
synonym: "rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydroxy-1,2-dihydrophenanthrene" RELATED [UM-BBD:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37475

[Term]
id: CHEBI:37472
name: (1S,2S)-1,2-dihydrophenanthrene-1,2-diol
def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." []
synonym: "(1S,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-KBPBESRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27038

[Term]
id: CHEBI:37473
name: (1R,2R)-1,2-dihydrophenanthrene-1,2-diol
def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." []
synonym: "(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-ZIAGYGMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27038

[Term]
id: CHEBI:37474
name: cis-1,2-dihydrophenanthrene-1,2-diol
synonym: "rel-(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37475

[Term]
id: CHEBI:37476
name: (1R,2S)-1,2-dihydrophenanthrene-1,2-diol
def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." []
synonym: "(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-UONOGXRCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37474

[Term]
id: CHEBI:37477
name: (1S,2R)-1,2-dihydrophenanthrene-1,2-diol
def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." []
synonym: "(1S,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-KGLIPLIRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37474

[Term]
id: CHEBI:23759
name: dihydrophenanthrene
is_a: CHEBI:25961

[Term]
id: CHEBI:28678
name: 7-methoxy-9,10-dihydrophenanthrene-2,5-diol
alt_id: CHEBI:20279
alt_id: CHEBI:1756
def: "A dihydrophenanthrene that has formula C15H14O3." []
synonym: "7-methoxy-9,10-dihydrophenanthrene-2,5-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene" RELATED [KEGG COMPOUND:]
synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDKDIPDDUFMMMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23759

[Term]
id: CHEBI:37453
name: phenanthrenediol
alt_id: CHEBI:25960
alt_id: CHEBI:23785
synonym: "phenanthrenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25961

[Term]
id: CHEBI:16760
name: phenanthrene-3,4-diol
alt_id: CHEBI:8053
alt_id: CHEBI:14776
alt_id: CHEBI:19887
alt_id: CHEBI:25954
def: "A phenanthrenediol that has formula C14H10O2." []
synonym: "Morphol" RELATED [ChemIDplus:]
synonym: "3,4-phenanthrenediol" RELATED [ChemIDplus:]
synonym: "phenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenanthrene-3,4-diol" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenanthrene" RELATED [KEGG COMPOUND:]
synonym: "3,4-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "C14H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc3ccccc3c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLZZZVKAURTHCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37453

[Term]
id: CHEBI:37452
name: phenanthrene-1,2-diol
alt_id: CHEBI:37428
alt_id: CHEBI:18897
def: "A phenanthrenediol that has formula C14H10O2." []
synonym: "1,2-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(ccc3ccccc23)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HNMUTKMLCMUDSB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37453

[Term]
id: CHEBI:20814
name: phenanthrene-9,10-diol
def: "A phenanthrenediol that has formula C14H10O2." []
synonym: "9,10-dihydroxyphenanthrene" RELATED [UM-BBD:]
synonym: "phenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-phenanthrenediol" RELATED [NIST Chemistry WebBook:]
synonym: "C14H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODUSUXJNDWKJKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37453

[Term]
id: CHEBI:35860
name: 1-methylphenanthrene
def: "A phenanthrene that has formula C15H12." []
synonym: "1-methylphenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOWJXOHBNXRUOD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25961

[Term]
id: CHEBI:25477
name: naphthalenes
is_a: CHEBI:36785
is_a: CHEBI:33836

[Term]
id: CHEBI:23034
name: carboxynaphthalene
is_a: CHEBI:25477

[Term]
id: CHEBI:18891
name: 1,2-dihydroxy-8-carboxynaphthalene
is_a: CHEBI:23034

[Term]
id: CHEBI:23268
name: cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene
is_a: CHEBI:23034

[Term]
id: CHEBI:24721
name: hydroxymethylnaphthalene
is_a: CHEBI:25477

[Term]
id: CHEBI:18890
name: 1,2-dihydroxy-7-hydroxymethylnaphthalene
is_a: CHEBI:24721

[Term]
id: CHEBI:38138
name: naphthylmethanol
is_a: CHEBI:24721

[Term]
id: CHEBI:38137
name: (1-naphthyl)methanol
alt_id: CHEBI:34092
alt_id: CHEBI:19054
def: "A naphthylmethanol that has formula C11H10O." []
synonym: "1-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthylmethyl alcohol" RELATED [ChemIDplus:]
synonym: "naphthalene-1-methanol" RELATED [ChemIDplus:]
synonym: "(naphthalen-1-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-menaphthyl alcohol" RELATED [ChemIDplus:]
synonym: "1-Naphthalenemethanol" RELATED [KEGG COMPOUND:]
synonym: "1-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:]
synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PBLNHHSDYFYZNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38138

[Term]
id: CHEBI:27615
name: (2-naphthyl)methanol
alt_id: CHEBI:173
alt_id: CHEBI:19650
alt_id: CHEBI:18528
def: "A naphthylmethanol that has formula C11H10O." []
synonym: "naphthalen-2-yl-methanol" RELATED [UM-BBD:]
synonym: "(naphthalen-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:]
synonym: "2-Naphthalenemethanol" RELATED [KEGG COMPOUND:]
synonym: "(2-Naphthyl)methanol" EXACT [KEGG COMPOUND:]
synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MFGWMAAZYZSWMY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38138

[Term]
id: CHEBI:25324
name: methylnaphthalenes
is_a: CHEBI:25477

[Term]
id: CHEBI:25478
name: naphthalenesulfonate
is_a: CHEBI:25477

[Term]
id: CHEBI:25470
name: naphthalenedisulfonate
is_a: CHEBI:25478

[Term]
id: CHEBI:25472
name: naphthalene-1,6-disulfonate(2-)
def: "A naphthalenedisulfonate that has formula C10H6O6S2." []
synonym: "naphthalene-1,6-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-naphthalenedisulfonate" RELATED [UM-BBD:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HEWDOWUUTBCVJP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25470

[Term]
id: CHEBI:25475
name: naphthalene-2,6-disulfonate(2-)
def: "A naphthalenedisulfonate that has formula C10H6O6S2." []
synonym: "naphthalene-2,6-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-naphthalenedisulfonate" RELATED [UM-BBD:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FITZJYAVATZPMJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25470

[Term]
id: CHEBI:30892
name: naphthalene-1,5-disulfonate(2-)
def: "A naphthalenedisulfonate that has formula C10H6O6S2." []
synonym: "naphthalene-1,5-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-naphthalenedisulfonate" RELATED [ChEBI:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTEGVFVZDVNBPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25470

[Term]
id: CHEBI:30899
name: naphthalene-2,7-disulfonate(2-)
def: "A naphthalenedisulfonate that has formula C10H6O6S2." []
synonym: "2,7-naphthalenedisulfonate" RELATED [ChEBI:]
synonym: "naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2ccc(cc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VILFVXYKHXVYAB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25470

[Term]
id: CHEBI:25471
name: naphthalenemonosulfonate
is_a: CHEBI:25478

[Term]
id: CHEBI:25474
name: naphthalene-1-sulfonate
def: "A naphthalenemonosulfonate that has formula C10H7O3S." []
synonym: "alpha-naphthalenesulfonate" RELATED [UM-BBD:]
synonym: "naphthalene-1-sulfonate(1-)" RELATED [ChEBI:]
synonym: "naphthalene-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthalenesulfonate" RELATED [UM-BBD:]
synonym: "C10H7O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSZYNBSKGUBXEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25471

[Term]
id: CHEBI:25476
name: naphthalene-2-sulfonate
def: "A naphthalenemonosulfonate that has formula C10H7O3S." []
synonym: "2-naphthalenesulfonate" RELATED [UM-BBD:]
synonym: "naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthalenesulfonate" RELATED [UM-BBD:]
synonym: "naphthalene-2-sulfonate(1-)" RELATED [ChEBI:]
synonym: "C10H7O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25471

[Term]
id: CHEBI:38216
name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
def: "A naphthalenemonosulfonate that has formula C32H22N6O6S2." []
synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H22N6O6S2" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HFHIDKQMGIGARX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38217
is_a: CHEBI:25471

[Term]
id: CHEBI:50552
name: naphthalenetrisulfonate
is_a: CHEBI:25478

[Term]
id: CHEBI:44434
name: naphthalene-1,3,6-trisulfonate(3-)
alt_id: CHEBI:32917
alt_id: CHEBI:44432
def: "A naphthalenetrisulfonate that has formula C10H5O9S3." []
synonym: "naphthalene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NAPHTHALENE TRISULFONATE" RELATED [PDBeChem:]
synonym: "C10H5O9S3" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50552

[Term]
id: CHEBI:25479
name: naphthalenone
is_a: CHEBI:25477

[Term]
id: CHEBI:29110
name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one
alt_id: CHEBI:68
alt_id: CHEBI:18463
alt_id: CHEBI:11086
def: "A naphthalenone that has formula C17H25NO3." []
synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bunolol" RELATED [ChemIDplus:]
synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [KEGG COMPOUND:]
synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChEBI:]
synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58612
is_a: CHEBI:25479

[Term]
id: CHEBI:38034
name: aminonaphthalene
synonym: "aminonaphthalenes" RELATED [ChEBI:]
is_a: CHEBI:25477

[Term]
id: CHEBI:51907
name: dansyl chloride
def: "An aminonaphthalene that has formula C12H12ClNO2S." []
synonym: "5-(dimethylamino)naphthalene-1-sulfonyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(dimethylamino)-1-naphthalenesulfonyl chloride" RELATED [ChemIDplus:]
synonym: "5-dimethylaminonaphthalene-1-sulphonyl chloride" RELATED [ChemIDplus:]
synonym: "1-dimethylaminonaphthalene-5-sulfonyl chloride" RELATED [ChemIDplus:]
synonym: "1-chlorosulfonyl-5-dimethylaminonaphthalene" RELATED [ChemIDplus:]
synonym: "DNS chloride" RELATED [ChemIDplus:]
synonym: "C12H12ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPDXVDYUQZHFPV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38034

[Term]
id: CHEBI:51908
name: dansyl group
synonym: "[5-(dimethylamino)naphthalen-1-yl](dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[5-(dimethylamino)-1-naphthyl](dioxido)-lambda(6)-sulfanyl" RELATED [IUPAC:]
synonym: "C12H12NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100

[Term]
id: CHEBI:51910
name: 2-acyl-6-dimethylaminonaphthalene
def: "A naphthalene with an acyl group at poition 2 and an amino function (either substituted or unsubstituted) at poition 6." []
synonym: "6-dimethylamino-2-acylnaphthalene" RELATED [ChEBI:]
synonym: "2-dimethylamino-6-acylnaphthalene" RELATED [ChEBI:]
synonym: "2-dimethylamino-6-acylnaphthalenes" RELATED [ChEBI:]
synonym: "CN(C)c1ccc2cc(ccc2c1)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:38034

[Term]
id: CHEBI:51909
name: 2-propionyl-6-dimethylaminonaphthalene
def: "A 2-acyl-6-dimethylaminonaphthalene that has formula C15H17NO." []
synonym: "6-propionyl-2-dimethylaminonaphthalene" RELATED [ChemIDplus:]
synonym: "1-(6-(dimethylamino)-2-naphthalenyl)-1-propanone" RELATED [ChemIDplus:]
synonym: "PRODAN" RELATED [ChEBI:]
synonym: "1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H17NO" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)c1ccc2cc(ccc2c1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPPQGYCZBNURDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51910

[Term]
id: CHEBI:51932
name: cascade blue
def: "An aminonaphthalene that has formula C33H40N3." []
synonym: "N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CI Pigment Blue 1" RELATED [ChEBI:]
synonym: "C33H40N3" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZPLANDPABRVHX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38034

[Term]
id: CHEBI:48549
name: tolrestat
alt_id: CHEBI:9621
alt_id: CHEBI:46009
def: "A naphthalene that has formula C16H14F3NO3S." []
synonym: "N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alredase" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "tolrestat" RELATED INN [ChemIDplus:]
synonym: "tolrestatum" RELATED INN [ChemIDplus:]
synonym: "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine" RELATED [ChemIDplus:]
synonym: "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine" RELATED [IUPAC:]
synonym: "Tolrestat" EXACT [KEGG COMPOUND:]
synonym: "TOLRESTAT" EXACT [PDBeChem:]
synonym: "C16H14F3NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUBHDINQXIHVLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25477

[Term]
id: CHEBI:48850
name: alkyloxynaphthalene
is_a: CHEBI:25477

[Term]
id: CHEBI:48851
name: methoxynaphthalene
is_a: CHEBI:48850

[Term]
id: CHEBI:50862
name: azinomycin B
def: "A naphthalene that has formula C31H33N3O11." []
synonym: "(1S)-2-{[(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-{[(1Z)-1-(hydroxymethylidene)-2-oxopropyl]amino}-2-oxoethyl]amino}-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C31H33N3O11" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[N@@]1\\C([C@@H](OC(C)=O)[C@@H]2O)=C(\\NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@]1(C)CO1)C(=O)N\\C(=C/O)C(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIKVYJOCQXXRSJ-BHUJXPEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25477

[Term]
id: CHEBI:22712
name: benzenes
is_a: CHEBI:33836

[Term]
id: CHEBI:25235
name: monomethoxybenzene
def: "Compounds containing a benzene skeleton substituted with one methoxy group." []
synonym: "monomethoxybenzenes" RELATED [ChEBI:]
is_a: CHEBI:22712
is_a: CHEBI:51683

[Term]
id: CHEBI:16579
name: anisole
alt_id: CHEBI:22564
alt_id: CHEBI:13835
alt_id: CHEBI:2736
def: "A monomethoxybenzene that has formula C7H8O." []
synonym: "anisole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anisol" RELATED [NIST Chemistry WebBook:]
synonym: "Phenol methyl ether" RELATED [KEGG COMPOUND:]
synonym: "Anisole" EXACT [KEGG COMPOUND:]
synonym: "Methyl phenyl ether" RELATED [KEGG COMPOUND:]
synonym: "Methoxybenzene" RELATED [KEGG COMPOUND:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25235

[Term]
id: CHEBI:48726
name: nitroanisoles
is_a: CHEBI:35716

[Term]
id: CHEBI:48721
name: nitroanisole
synonym: "nitroanisoles" RELATED [ChEBI:]
synonym: "C7H7NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48726

[Term]
id: CHEBI:1911
name: 4-nitroanisole
def: "A nitroanisole that has formula C7H7NO3." []
synonym: "1-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitroanisole" EXACT [KEGG COMPOUND:]
synonym: "p-Nitroanisole" RELATED [KEGG COMPOUND:]
synonym: "4-Methoxynitrobenzene" RELATED [ChemIDplus:]
synonym: "4-Nitrophenyl methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "p-Methoxynitrobenzene" RELATED [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNUHAJGCKIQFGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48721

[Term]
id: CHEBI:48976
name: substituted 4-nitroanisole
synonym: "substituted 4-nitroanisoles" RELATED [ChEBI:]
is_a: CHEBI:48971

[Term]
id: CHEBI:48722
name: 2-nitroanisole
def: "A nitroanisole that has formula C7H7NO3." []
synonym: "o-Nitrophenyl methyl ether" RELATED [ChemIDplus:]
synonym: "1-Nitro-2-methoxybenzene" RELATED [ChemIDplus:]
synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Nitroanisole" RELATED [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CFBYEGUGFPZCNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48721

[Term]
id: CHEBI:48727
name: substituted 2-nitroanisole
synonym: "substituted 2-nitroanisoles" RELATED [ChEBI:]
is_a: CHEBI:48971

[Term]
id: CHEBI:48639
name: N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline
def: "A substituted 2-nitroanisole that has formula C9H12N2O4." []
synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:]
synonym: "2-[(4-methoxy-3-nitrophenyl)amino]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(NCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGANLZMZHWJPFY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48727

[Term]
id: CHEBI:48640
name: N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline
def: "A substituted 2-nitroanisole that has formula C10H14N2O4." []
synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:]
synonym: "3-[(4-methoxy-3-nitrophenyl)amino]propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(NCCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTHZXDQMYZKRAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48727

[Term]
id: CHEBI:48972
name: 3-nitroanisole
def: "A nitroanisole that has formula C7H7NO3." []
synonym: "3-Methoxynitrobenzene" RELATED [ChemIDplus:]
synonym: "Methyl m-nitrophenyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "m-Methoxynitrobenzene" RELATED [ChemIDplus:]
synonym: "1-methoxy-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Nitroanisole" RELATED [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGYFINWERLNPHR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48721

[Term]
id: CHEBI:48974
name: substituted 3-nitroanisole
synonym: "substituted 3-nitroanisoles" RELATED [ChEBI:]
is_a: CHEBI:48971

[Term]
id: CHEBI:48971
name: substituted nitroanisole
synonym: "substituted nitroanisoles" RELATED [ChEBI:]
is_a: CHEBI:48726

[Term]
id: CHEBI:27024
name: toluenes
is_a: CHEBI:22712

[Term]
id: CHEBI:22531
name: aminotoluene
is_a: CHEBI:27024

[Term]
id: CHEBI:19332
name: 2,4,6-triaminotoluene
def: "An aminotoluene that has formula C7H11N3." []
synonym: "Toluene-2,4,6-triyltriamine" RELATED [ChemIDplus:]
synonym: "2-methylbenzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11N3" RELATED FORMULA [UM-BBD:]
synonym: "Cc1c(N)cc(N)cc1N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYDRNPOEMZZTPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22531

[Term]
id: CHEBI:19341
name: 2,4-diamino-6-hydroxylaminotoluene
is_a: CHEBI:22531

[Term]
id: CHEBI:37825
name: p-toluidine
def: "An aminotoluene that has formula C7H9N." []
synonym: "p-Tolylamine" RELATED [ChEBI:]
synonym: "4-Methylbenzenamine" RELATED [ChEBI:]
synonym: "4-Aminotoluene" RELATED [ChemIDplus:]
synonym: "4-Toluidine" RELATED [ChemIDplus:]
synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Methylbenzenamine" RELATED [ChemIDplus:]
synonym: "C7H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZXMPPFPUUCRFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22531

[Term]
id: CHEBI:22683
name: azoxytoluene
is_a: CHEBI:27024

[Term]
id: CHEBI:19279
name: 2,2',6,6'-tetranitro-4,4'-azoxytoluene
is_a: CHEBI:22683

[Term]
id: CHEBI:19328
name: 2,4',6,6'-tetranitro-4,2'-azoxytoluene
is_a: CHEBI:22683

[Term]
id: CHEBI:20260
name: 4,4',6,6'-tetranitro-2,2'-azoxytoluene
is_a: CHEBI:22683

[Term]
id: CHEBI:24751
name: hydroxytoluene
is_a: CHEBI:27024

[Term]
id: CHEBI:27119
name: trihydroxytoluene
is_a: CHEBI:24751

[Term]
id: CHEBI:17185
name: 2,3,5-trihydroxytoluene
alt_id: CHEBI:866
alt_id: CHEBI:11410
alt_id: CHEBI:19299
def: "A trihydroxytoluene that has formula C7H8O3." []
synonym: "6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methylbenzene-1,2,4-triol" RELATED [ChemIDplus:]
synonym: "2,3,5-Trihydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "C7H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GIGNQZIJYUEWTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27119

[Term]
id: CHEBI:19336
name: 2,4,6-trihydroxytoluene
def: "A trihydroxytoluene that has formula C7H8O3." []
synonym: "2-methylbenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-1,3,5-benzenetriol" RELATED [NIST Chemistry WebBook:]
synonym: "toluene-2,4,6-triol" RELATED [NIST Chemistry WebBook:]
synonym: "2-methylphloroglucinol" RELATED [ChemIDplus:]
synonym: "2,4,6-trihydroxytoluene" EXACT [UM-BBD:]
synonym: "C7H8O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPHYZRNTQNPLFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27119

[Term]
id: CHEBI:25566
name: nitrotoluene
is_a: CHEBI:27024
is_a: CHEBI:35716

[Term]
id: CHEBI:20461
name: 4-nitrotoluenes
is_a: CHEBI:25566

[Term]
id: CHEBI:35227
name: 4-nitrotoluene
alt_id: CHEBI:33097
alt_id: CHEBI:34431
def: "A C-nitro compound that consists of toluene bearing a nitro substituent at the 4-position." []
synonym: "4-methylnitrobenzene" RELATED [ChemIDplus:]
synonym: "p-nitrotoluene" RELATED [ChemIDplus:]
synonym: "para-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methylnitrobenzene" RELATED [ChemIDplus:]
synonym: "4-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "PNT" RELATED [NIST Chemistry WebBook:]
synonym: "4-Nitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-4-nitrobenzene" RELATED [KEGG COMPOUND:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63171
is_a: CHEBI:20461

[Term]
id: CHEBI:22482
name: amino-nitrotoluene
is_a: CHEBI:25566

[Term]
id: CHEBI:19342
name: 2,4-diamino-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19357
name: 2,4-dihydroxylamino-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19389
name: 2,6-diamino-4-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19452
name: 2-amino-4,6-dinitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19457
name: 2-amino-4-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19463
name: 2-amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:19644
name: 2-hydroxylamino-4,6-dinitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:20302
name: 4-acetamido-2-amino-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:20306
name: 4-amino-2,6-dinitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:20307
name: 4-amino-2-hydroxylamino-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:20310
name: 4-amino-2-nitroso-6-nitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:20408
name: 4-hydroxylamino-2,6-dinitrotoluene
is_a: CHEBI:22482

[Term]
id: CHEBI:23822
name: dinitrotoluene
is_a: CHEBI:25566

[Term]
id: CHEBI:920
name: 2,4-dinitrotoluene
def: "A dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other." []
synonym: "2,4-DNT" RELATED [ChemIDplus:]
synonym: "2,4-dinitrotoluol" RELATED [ChemIDplus:]
synonym: "2,4-dinitromethylbenzene" RELATED [ChemIDplus:]
synonym: "2,4-DNT" RELATED [KEGG COMPOUND:]
synonym: "1-methyl-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dinitro-1-methylbenzene" RELATED [ChemIDplus:]
synonym: "DNT" RELATED [NIST Chemistry WebBook:]
synonym: "2,4-Dinitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMBFBMJGBANMMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23822

[Term]
id: CHEBI:957
name: 2,6-dinitrotoluene
def: "A dinitrotoluene that has formula C7H6N2O4." []
synonym: "2-methyl-1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-DNT" RELATED [KEGG COMPOUND:]
synonym: "2,6-dinitromethylbenzene" RELATED [ChemIDplus:]
synonym: "2,6-Dinitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "1-methyl-2,6-dinitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C7H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTRDKALNCIHHNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23822

[Term]
id: CHEBI:27135
name: trinitrotoluene
is_a: CHEBI:25566

[Term]
id: CHEBI:46053
name: 2,4,6-trinitrotoluene
alt_id: CHEBI:19337
alt_id: CHEBI:46051
def: "A trinitrotoluene having the nitro groups at positions 2, 4 and 6." []
synonym: "Tritol" RELATED [ChemIDplus:]
synonym: "s-trinitrotoluene" RELATED [ChemIDplus:]
synonym: "Trotyl" RELATED [ChemIDplus:]
synonym: "Trinitrotoluen" RELATED [ChEBI:]
synonym: "s-Trinitrotoluol" RELATED [ChemIDplus:]
synonym: "Trinitrotoluol" RELATED [ChEBI:]
synonym: "sym-Trinitrotoluol" RELATED [ChemIDplus:]
synonym: "trinitrotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-TNT" RELATED [NIST Chemistry WebBook:]
synonym: "TNT" RELATED [ChemIDplus:]
synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-2,4,6-trinitrobenzene" RELATED [ChemIDplus:]
synonym: "2,4,6-Trinitrotoluol" RELATED [ChemIDplus:]
synonym: "alpha-TNT" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-trinitrotoluene" EXACT [PDBeChem:]
synonym: "C7H5N3O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27135

[Term]
id: CHEBI:22081
name: TNT dihydride Meisenheimer complex
is_a: CHEBI:27135

[Term]
id: CHEBI:22082
name: TNT hydride Meisenheimer complex
is_a: CHEBI:27135

[Term]
id: CHEBI:39931
name: 3-nitrotoluene
alt_id: CHEBI:35228
alt_id: CHEBI:39924
def: "A mononitrotoluene that has formula C7H7NO2." []
synonym: "meta-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "m-nitrotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-methylnitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "m-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "3-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "3-NITROTOLUENE" EXACT [PDBeChem:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QZYHIOPPLUPUJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63171
is_a: CHEBI:25566

[Term]
id: CHEBI:63171
name: mononitrotoluene
is_a: CHEBI:25566

[Term]
id: CHEBI:33098
name: 2-nitrotoluene
def: "A mononitrotoluene that has formula C7H7NO2." []
synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "2-methyl-1-nitrobenzene" RELATED [ChemIDplus:]
synonym: "ortho-Nitrotoluol" RELATED [ChemIDplus:]
synonym: "o-nitrotoluene" RELATED [ChemIDplus:]
synonym: "o-Nitrotoluol" RELATED [ChEBI:]
synonym: "ONT" RELATED [NIST Chemistry WebBook:]
synonym: "o-methylnitrobenzene" RELATED [ChemIDplus:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLAZTCDQAHEYBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63171

[Term]
id: CHEBI:48725
name: alkenyltoluene
synonym: "alkenyltoluene" EXACT [ChEBI:]
synonym: "alkenyltoluenes" RELATED [ChEBI:]
is_a: CHEBI:27024

[Term]
id: CHEBI:48651
name: 2-(pent-4-enyl)toluene
def: "An alkenyltoluene that has formula C12H16." []
synonym: "5-ortho-tolylpentene" RELATED [Patent:]
synonym: "1-methyl-2-(pent-4-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(o-tolyl)-1-pentene" RELATED [Patent:]
synonym: "5-OTP" RELATED [Patent:]
synonym: "C12H16" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccccc1CCCC=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUCFBYVNDQNAHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48725

[Term]
id: CHEBI:48109
name: nitrobenzenes
is_a: CHEBI:22712

[Term]
id: CHEBI:27798
name: nitrobenzene
alt_id: CHEBI:25551
alt_id: CHEBI:116696
alt_id: CHEBI:44199
alt_id: CHEBI:7588
def: "A nitroarene consisting of benzene carrying a single nitro substituent." []
synonym: "oil of mirbane" RELATED [ChEBI:]
synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITROBENZENE" EXACT [PDBeChem:]
synonym: "Nitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "Nitrobenzol" RELATED [KEGG COMPOUND:]
synonym: "C6H5NO2" RELATED FORMULA [ChEBI:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48109
is_a: CHEBI:51132

[Term]
id: CHEBI:48110
name: trinitrobenzene
synonym: "Trinitrobenzol" RELATED [ChEBI:]
synonym: "trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48109

[Term]
id: CHEBI:48113
name: 1,3,5-trinitrobenzene
def: "A trinitrobenzene that has formula C6H3N3O6." []
synonym: "1,3,5-Trinitrobenzol" RELATED [ChEBI:]
synonym: "TNB" RELATED [ChemIDplus:]
synonym: "sym-trinitrobenzene" RELATED [ChemIDplus:]
synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trinitrobenzene" RELATED [NIST Chemistry WebBook:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UATJOMSPNYCXIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48110

[Term]
id: CHEBI:48114
name: 1,2,3-trinitrobenzene
def: "A trinitrobenzene that has formula C6H3N3O6." []
synonym: "1,2,3-Trinitrobenzol" RELATED [ChEBI:]
synonym: "1,2,3-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cccc(c1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONOWMDPHGJEBAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48110

[Term]
id: CHEBI:48115
name: 1,2,4-trinitrobenzene
def: "A trinitrobenzene that has formula C6H3N3O6." []
synonym: "1,2,4-Trinitrobenzol" RELATED [ChEBI:]
synonym: "1,2,4-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJJRABFYHOHGGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48110

[Term]
id: CHEBI:51396
name: dinitrobenzene
synonym: "dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dinitrobenzol" RELATED [ChEBI:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48109

[Term]
id: CHEBI:34053
name: 1,2-dinitrobenzene
def: "A dinitrobenzene that has formula C6H4N2O4." []
synonym: "o-Dinitrobenzene" RELATED [KEGG COMPOUND:]
synonym: "1,2-Dinitrobenzol" RELATED [ChemIDplus:]
synonym: "1,2-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dinitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZUKQUVSCNEFMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51396

[Term]
id: CHEBI:51397
name: 1,3-dinitrobenzene
def: "Benzene disubstituted at positions 1 and 3 with nitro groups." []
synonym: "m-Dinitrobenzene" RELATED [ChemIDplus:]
synonym: "m-DNB" RELATED [ChemIDplus:]
synonym: "2,4-Dinitrobenzene" RELATED [ChemIDplus:]
synonym: "1,3-Dinitrobenzol" RELATED [ChemIDplus:]
synonym: "meta-Dinitrobenzene" RELATED [ChemIDplus:]
synonym: "1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDCYWAQPCXBPJA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51396

[Term]
id: CHEBI:51398
name: 1,4-dinitrobenzene
def: "Benzene disubstituted at positions 1 and 4 with nitro groups." []
synonym: "1,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Dinitrobenzene" RELATED [ChemIDplus:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
synonym: "C6H4N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYFDQJRXFWGIBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51396

[Term]
id: CHEBI:13248
name: anilide
def: "Any amide of aniline." []
synonym: "N-phenyl amides" RELATED [ChEBI:]
synonym: "N-phenyl amide" RELATED [ChEBI:]
synonym: "anilide" EXACT [UniProt:]
synonym: "C7H6NOR" RELATED FORMULA [ChEBI:]
synonym: "[*]C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:]
is_a: CHEBI:32988
is_a: CHEBI:22712

[Term]
id: CHEBI:26799
name: styrenes
is_a: CHEBI:22712

[Term]
id: CHEBI:51067
name: tetraphenes
is_a: CHEBI:33836

[Term]
id: CHEBI:20787
name: 7-bromomethyl-12-methyltetraphene
def: "A tetraphene that has formula C20H15Br." []
synonym: "7-bromomethyl-12-methylbenzanthracene" RELATED [ChemIDplus:]
synonym: "7-bromomethyl-12-methylbenz[a]anthracene" RELATED [ChemIDplus:]
synonym: "7-(bromomethyl)-12-methyltetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H15Br" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IBWBDNBSIFGSLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51067

[Term]
id: CHEBI:51269
name: acenes
def: "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives." []
is_a: CHEBI:33836

[Term]
id: CHEBI:46955
name: anthracenes
def: "Compounds containing an anthracene skeleton." []
is_a: CHEBI:38032
is_a: CHEBI:51269

[Term]
id: CHEBI:38993
name: anthroic acid
synonym: "anthroic acids" RELATED [ChEBI:]
synonym: "anthracenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:34507
name: 9-anthroic acid
def: "An anthroic acid that has formula C15H10O2." []
synonym: "Anthracene-9-carboxylic acid" RELATED [KEGG COMPOUND:]
synonym: "9-carboxyanthracene" RELATED [ChemIDplus:]
synonym: "anthracene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "A9C" RELATED [KEGG COMPOUND:]
synonym: "9-Anthroic acid" EXACT [KEGG COMPOUND:]
synonym: "9-anthracenecarboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "anthracene-10-carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "ANCA" RELATED [ChemIDplus:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGWFJBFNAQHLEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38993

[Term]
id: CHEBI:38994
name: 1-anthroic acid
def: "An anthroic acid that has formula C15H10O2." []
synonym: "1-anthracenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "anthracene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CCFAKBRKTKVJPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38993

[Term]
id: CHEBI:38995
name: 2-anthroic acid
def: "An anthroic acid that has formula C15H10O2." []
synonym: "anthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-anthroic acid" EXACT [ChemIDplus:]
synonym: "2-anthracenecarboxylic acid" RELATED [ChemIDplus:]
synonym: "C15H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZRJYURCNBXIST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38993

[Term]
id: CHEBI:33835
name: anthrone
def: "A tricyclic, aromatic compound derived from anthracene by the addition of an oxo- substituent at C-9." []
synonym: "anthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:]
synonym: "9,10-dihydro-9-oxoanthracene" RELATED [NIST Chemistry WebBook:]
synonym: "carbothrone" RELATED [ChemIDplus:]
synonym: "anthrone" EXACT [NIST Chemistry WebBook:]
synonym: "Az-O" RELATED [ChEBI:]
synonym: "anthranone" RELATED [ChemIDplus:]
synonym: "9-oxoanthracene" RELATED [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O=C1c2ccccc2Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJGDLRCDCYRQOQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:37510
name: anthralin
def: "A tricyclic aromatic compound derived from anthracene by the substitution of -OH groups for hydrogen at C-1 and C-8, and for an oxo group at C-9." []
synonym: "dithranol" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxyanthrone" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxy-9-anthrone" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-dihydroxy-9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:]
synonym: "1,8-dihydroxyanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2Cc3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUZWLKWWNNJHPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:3686
name: chrysophanol-9-anthrone
def: "An anthracene that has formula C15H12O3." []
synonym: "chrysothrone" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxy-3-methylanthrone" RELATED [ChemIDplus:]
synonym: "1,8-dihydroxy-3-methyl-9(10H)-anthracenone" RELATED [ChemIDplus:]
synonym: "Chrysophanic acid 9-anthrone" RELATED [KEGG COMPOUND:]
synonym: "Chrysophanol anthrone" RELATED [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methylanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysarobin" RELATED [KEGG COMPOUND:]
synonym: "chrysophanol-9-anthrone" EXACT [ChemIDplus:]
synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZBWSNKBZKPGAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:47801
name: anthracenamines
is_a: CHEBI:46955

[Term]
id: CHEBI:51675
name: 9,10-bis(phenylethynyl)anthracene
def: "An anthracene that has formula C30H18." []
synonym: "Bis(PhCC)-Anthracene" RELATED [ChEBI:]
synonym: "9,10-bis(phenylethynyl)anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthracene, 9,10-bis(2-phenylethynyl)-" RELATED [ChemIDplus:]
synonym: "C30H18" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZHBOFZNNPZNWGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:51676
name: 9,10-diphenylanthracene
synonym: "c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCNCGHJSNVOIKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:52111
name: DND-192 dye
def: "An anthracene that has formula C20H24N2." []
synonym: "anthracene-9,10-diylbis(N,N-dimethylmethanamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LysoSensor Blue DND-192" RELATED [ChEBI:]
synonym: "C20H24N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H24N2/c1-21(2)13-19-15-9-5-7-11-17(15)20(14-22(3)4)18-12-8-6-10-16(18)19/h5-12H,13-14H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ADZLKYIUIDQSBV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:52114
name: N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine)
def: "An anthracene that has formula C24H34N4." []
synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H34N4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H34N4/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23/h5-12,25-26H,13-18H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NQNIIYOBGWAPDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46955

[Term]
id: CHEBI:51270
name: tetracenes
def: "Compounds containing a tetracene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51271
name: pentacenes
def: "Compounds containing a pentacene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51272
name: hexacenes
def: "Compounds containing a hexacene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51273
name: heptacenes
def: "Compounds containing a heptacene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51274
name: octacenes
def: "Compounds containing an octacene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51275
name: nonacenes
def: "Compounds containing a nonacene skeleton." []
is_a: CHEBI:51269

[Term]
id: CHEBI:51291
name: acene aldehyde
def: "Acenes containing aldehyde groups." []
synonym: "acene aldehyde" EXACT [ChEBI:]
synonym: "acene-aldehydes" RELATED [ChEBI:]
synonym: "acene aldehydes" RELATED [ChEBI:]
is_a: CHEBI:51269

[Term]
id: CHEBI:51290
name: acene dialdehyde
def: "Acenes containing two aldehyde groups." []
synonym: "acene dialdehyde" EXACT [ChEBI:]
synonym: "acene dialdehydes" RELATED [ChEBI:]
synonym: "acene-dialdehydes" RELATED [ChEBI:]
is_a: CHEBI:51291

[Term]
id: CHEBI:51292
name: acene-2,3-dialdehyde
def: "Acenes containing two aldehyde groups at the 2 and 3 positions." []
synonym: "acene-2,3-dialdehyde" EXACT [ChEBI:]
synonym: "acene-2,3-dialdehydes" RELATED [ChEBI:]
synonym: "2,3-acene-dialdehydes" RELATED [ChEBI:]
synonym: "acene-2,3-dicarbaldehyde" RELATED [ChEBI:]
is_a: CHEBI:51290

[Term]
id: CHEBI:51293
name: anthracene-2,3-dialdehyde
def: "An acene-2,3-dialdehyde that has formula C16H10O2." []
synonym: "anthracene-2,3-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-anthracenedicarboxaldehyde" RELATED [ChemIDplus:]
synonym: "2,3-Ada" RELATED [ChemIDplus:]
synonym: "C16H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTKKRNQMBYGFMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51292
is_a: CHEBI:51296

[Term]
id: CHEBI:51294
name: acene-9,10-dialdehyde
def: "Acenes containing two aldehyde groups at the 9 and 10 positions." []
synonym: "acene-9,10-dicarbaldehyde" RELATED [ChEBI:]
synonym: "acene-9,10-dialdehydes" RELATED [ChEBI:]
synonym: "9,10-acene-dialdehydes" RELATED [ChEBI:]
synonym: "acene-9,10-dialdehyde" EXACT [ChEBI:]
is_a: CHEBI:51290

[Term]
id: CHEBI:51295
name: anthracene-9,10-dialdehyde
def: "An acene-9,10-dialdehyde that has formula C16H10O2." []
synonym: "9,10-anthracenedicarboxaldehyde" RELATED [ChemIDplus:]
synonym: "anthracene-9,10-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBRUFOSORMQHES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51294
is_a: CHEBI:51296

[Term]
id: CHEBI:51296
name: anthracenedialdehyde
synonym: "anthracenedicarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51290

[Term]
id: CHEBI:51305
name: acene ester
is_a: CHEBI:51269

[Term]
id: CHEBI:51304
name: acene diester
def: "Acenes containing two ester groups." []
synonym: "acene diester" EXACT [ChEBI:]
synonym: "acene diesters" RELATED [ChEBI:]
synonym: "acene-diesters" RELATED [ChEBI:]
is_a: CHEBI:51305
is_a: CHEBI:51307

[Term]
id: CHEBI:51306
name: anthracene-9,10-diol diacetate
def: "An acene diester that has formula C18H14O4." []
synonym: "9,10-diacetoxyanthracene" RELATED [ChemIDplus:]
synonym: "9,10-anthradiol, diacetate" RELATED [ChemIDplus:]
synonym: "anthracene-9,10-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-anthracenediol, diacetate" RELATED [ChemIDplus:]
synonym: "anthrahydroquinone diacetate" RELATED [ChemIDplus:]
synonym: "C18H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Oc1c2ccccc2c(OC(C)=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14O4/c1-11(19)21-17-13-7-3-5-9-15(13)18(22-12(2)20)16-10-6-4-8-14(16)17/h3-10H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RURGWVZQAKAYDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51304

[Term]
id: CHEBI:51571
name: diphenylethane
def: "Compounds containing two phenyl groups connected by an ethyl linker." []
synonym: "diphenylethanes" RELATED [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:34047
name: 1,2-dihydrostilbene
def: "A diphenylethane that has formula C14H14." []
synonym: "diphenylethane" RELATED [ChEBI:]
synonym: "Bibenzyl" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Diphenylethane" RELATED [KEGG COMPOUND:]
synonym: "Dibenzyl" RELATED [KEGG COMPOUND:]
synonym: "sym-Diphenylethane" RELATED [ChemIDplus:]
synonym: "(2-Phenylethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-Dihydrostilbene" EXACT [KEGG COMPOUND:]
synonym: "1,1'-ethane-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C(Cc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWUWMCYKGHVNAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51571

[Term]
id: CHEBI:51614
name: diarylmethane
def: "Any compound containing two aryl groups connected by a single C atom." []
synonym: "diarylmethanes" RELATED [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:38884
name: diphenylmethane
def: "A diarylmethane that has formula C13H12." []
synonym: "alpha-phenyltoluene" RELATED [NIST Chemistry WebBook:]
synonym: "benzylbenzene" RELATED [ChemIDplus:]
synonym: "1,1'-methylenebisbenzene" RELATED [ChemIDplus:]
synonym: "1,1'-dimethylenebis(benzene)" RELATED [NIST Chemistry WebBook:]
synonym: "diphenylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "ditan" RELATED [ChemIDplus:]
synonym: "(phenylmethyl)benzene" RELATED [NIST Chemistry WebBook:]
synonym: "Diphenylmethan" RELATED [ChEBI:]
synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZZYITDELCSZES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51614

[Term]
id: CHEBI:51616
name: 1,2'-dinaphthylmethane
def: "A diarylmethane that has formula C21H16." []
synonym: "1-naphthyl-2-naphthylmethane" RELATED [NIST Chemistry WebBook:]
synonym: "1-(2-naphthalenylmethyl)naphthalene" RELATED [ChemIDplus:]
synonym: "alpha,beta'-dinaphthylmethane" RELATED [ChEBI:]
synonym: "(1-Naphthyl)(2-naphthyl)methane" RELATED [NIST Chemistry WebBook:]
synonym: "1-(naphthalen-2-ylmethyl)naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2-naphthylmethyl)naphthalene" RELATED [IUPAC:]
synonym: "C21H16" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc2ccccc2c1)c1cccc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H16/c1-2-8-19-14-16(12-13-17(19)6-1)15-20-10-5-9-18-7-3-4-11-21(18)20/h1-14H,15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPCYJQRKJVLCBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51614

[Term]
id: CHEBI:52240
name: quadriphenyl
def: "A benzenoid aromatic compound that has formula C24H18." []
synonym: "1,1':4',1'':4'',1'''-quaterphenyl" RELATED [IUPAC:]
synonym: "p-Tetraphenyl" RELATED [ChemIDplus:]
synonym: "Benzerythrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Diphenylbiphenyl" RELATED [ChemIDplus:]
synonym: "p-Quaterphenyl" RELATED [ChemIDplus:]
synonym: "C24H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GPRIERYVMZVKTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:52242
name: 1,4-Diphenylbenzene
def: "A benzenoid aromatic compound that has formula C18H14." []
synonym: "p-Diphenylbenzene" RELATED [ChemIDplus:]
synonym: "1,1':4',1''-Terphenyl" RELATED [ChemIDplus:]
synonym: "p-Terphenyl" RELATED [ChemIDplus:]
synonym: "Santowax P" RELATED [ChemIDplus:]
synonym: "p-Triphenyl" RELATED [ChemIDplus:]
synonym: "PTP" RELATED [ChemIDplus:]
synonym: "1,4-Diphenylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Phenylbiphenyl" RELATED [ChemIDplus:]
synonym: "C18H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJKSTNDFUHDPQJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:35294
name: carbopolycyclic compound
def: "A polyclic compound in which all of the ring members are carbon atoms." []
synonym: "carbopolycyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33598
is_a: CHEBI:35295

[Term]
id: CHEBI:36785
name: carbobicyclic compound
def: "A bicyclic compound in which all the ring atoms are carbon." []
synonym: "carbobicyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:35294
is_a: CHEBI:33636

[Term]
id: CHEBI:36786
name: tetralins
def: "Compounds containing a tetralin skeleton." []
synonym: "1,2,3,4-tetrahydronaphthalenes" RELATED [ChEBI:]
is_a: CHEBI:36785

[Term]
id: CHEBI:34448
name: 5,6,7,8-tetrahydro-2-naphthol
synonym: "Oc1ccc2CCCCc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMKXSOXZAXIOPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:45900
name: 5,6,7,8-tetrahydro-1-naphthol
alt_id: CHEBI:36788
alt_id: CHEBI:45897
def: "1-naphthol hydrogenated at C-5, -6, -7 and -8." []
synonym: "5,6,7,8-tetrahydro-1-naphthalenol" RELATED [NIST Chemistry WebBook:]
synonym: "5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6,7,8-tetrahydro-alpha-naphthol" RELATED [NIST Chemistry WebBook:]
synonym: "5-hydroxytetralin" RELATED [ChemIDplus:]
synonym: "C10H12O" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2CCCCc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCWNNOCLLOHZIG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:34447
name: 5,6,7,8-tetrahydro-2-naphthoic acid
synonym: "OC(=O)c1ccc2CCCCc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSWXAGBBPCRION-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:38096
name: azulenes
is_a: CHEBI:36785

[Term]
id: CHEBI:46940
name: indanes
is_a: CHEBI:36785

[Term]
id: CHEBI:37911
name: indane
alt_id: CHEBI:30428
alt_id: CHEBI:24790
def: "A biyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a gaseous petrochemical compound." []
synonym: "indane" EXACT [IUPAC:]
synonym: "Indan" RELATED [ChemIDplus:]
synonym: "2,3-dihydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzocyclopentane" RELATED [NIST Chemistry WebBook:]
synonym: "C9H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46940
is_a: CHEBI:35428

[Term]
id: CHEBI:24789
name: indanones
is_a: CHEBI:46940

[Term]
id: CHEBI:28438
name: 3-Hydroxy-1-indanone
alt_id: CHEBI:1513
alt_id: CHEBI:20032
is_a: CHEBI:24789

[Term]
id: CHEBI:24094
name: formylindanone
synonym: "oxoindanecarbaldehyde" RELATED [IUPAC:]
synonym: "C10H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24789

[Term]
id: CHEBI:28779
name: 1-formylindan-2-one
alt_id: CHEBI:19041
alt_id: CHEBI:624
def: "A formylindanone that has formula C10H8O2." []
synonym: "2-oxo-2,3-dihydro-1H-indene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxoindane-1-carbaldehyde" RELATED [IUPAC:]
synonym: "1-Formyl-2-indanone" RELATED [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1C(=O)Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TTZVRMUMCHLXAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24094

[Term]
id: CHEBI:27534
name: 2-formylindan-1-one
alt_id: CHEBI:19580
alt_id: CHEBI:1099
def: "A formylindanone that has formula C10H8O2." []
synonym: "1-oxoindane-2-carbaldehyde" RELATED [IUPAC:]
synonym: "1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Formyl-1-indanone" RELATED [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1Cc2ccccc2C1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWROWRUAPHQSLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24094

[Term]
id: CHEBI:38132
name: indanone
alt_id: CHEBI:53096
def: "An ortho-fused bicyclic compound consisting of a benzene ring fused to a cyclopentanone." []
synonym: "indone" RELATED [ChEBI:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24789

[Term]
id: CHEBI:27930
name: indan-2-one
alt_id: CHEBI:19664
alt_id: CHEBI:1173
def: "An indanone that has formula C9H8O." []
synonym: "beta-hydrindone" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-dihydro-2H-inden-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Indanone" RELATED [KEGG COMPOUND:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Cc2ccccc2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMJJFEIKYGFCAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38132

[Term]
id: CHEBI:17404
name: indan-1-one
alt_id: CHEBI:5892
alt_id: CHEBI:19056
alt_id: CHEBI:14437
def: "An indanone that has formula C9H8O." []
synonym: "indan-1-one" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-indanone" RELATED [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-1H-inden-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydrindone" RELATED [NIST Chemistry WebBook:]
synonym: "Indanone" RELATED [KEGG COMPOUND:]
synonym: "1-Indanone" RELATED [KEGG COMPOUND:]
synonym: "Hydrindone" RELATED [KEGG COMPOUND:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNXSIUBBGPHDDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38132

[Term]
id: CHEBI:422620
name: 422620_TEMP_indane
is_a: CHEBI:46940
is_a: CHEBI:35428

[Term]
id: CHEBI:35428
name: ortho-fused bicyclic hydrocarbon
synonym: "ortho-fused bicyclic hydrocarbon" EXACT [ChEBI:]
synonym: "ortho-fused bicyclic hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:33637
is_a: CHEBI:36785

[Term]
id: CHEBI:37910
name: indene
alt_id: CHEBI:35303
alt_id: CHEBI:24791
synonym: "indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:33054
name: 2H-indene
def: "An indene that has formula C9H8." []
synonym: "2H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=c2ccccc2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQTJMKIHKULPCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37910

[Term]
id: CHEBI:33055
name: 4H-indene
def: "An indene that has formula C9H8." []
synonym: "4H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C2C=CC=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZTNHPMKPSZDSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37910

[Term]
id: CHEBI:33056
name: 5H-indene
def: "An indene that has formula C9H8." []
synonym: "5H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QPRAQLAXVQPPKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37910

[Term]
id: CHEBI:37517
name: benzocycloheptene
synonym: "benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:37513
name: 5H-benzocycloheptene
def: "A benzocycloheptene that has formula C10H11." []
synonym: "5H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzotropilidene" RELATED [ChEBI:]
synonym: "C10H11" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHVULKQHRQZNMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37517

[Term]
id: CHEBI:37518
name: 7H-benzocycloheptene
def: "A benzocycloheptene that has formula C10H11." []
synonym: "3,4-benzotropilidene" RELATED [NIST Chemistry WebBook:]
synonym: "7H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2ccccc2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AATMCCVYMZDTCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37517

[Term]
id: CHEBI:38141
name: dihydronaphthalene
synonym: "dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:38142
name: 1,2-dihydronaphthalene
def: "A dihydronaphthalene that has formula C10H10." []
synonym: "1,2-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dialin" RELATED [NIST Chemistry WebBook:]
synonym: "Delta(1)-dialin" RELATED [NIST Chemistry WebBook:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEIFWROAQVVDBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38141

[Term]
id: CHEBI:38143
name: 1,4-dihydronaphthalene
def: "A dihydronaphthalene that has formula C10H10." []
synonym: "1,4-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "C1C=CCc2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUPIVZHYVSCYLX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38141

[Term]
id: CHEBI:38144
name: 4a,8a-dihydronaphthalene
def: "A dihydronaphthalene that has formula C10H10." []
synonym: "4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "C1=CC2C=CC=CC2C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38141

[Term]
id: CHEBI:38145
name: cis-4a,8a-dihydronaphthalene
def: "A 4a,8a-dihydronaphthalene that has formula C10H10." []
synonym: "cis-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4as,8as)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=CC=C[C@]1([H])C=CC=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38144

[Term]
id: CHEBI:38146
name: trans-4a,8a-dihydronaphthalene
def: "A 4a,8a-dihydronaphthalene that has formula C10H10." []
synonym: "(4ar,8ar)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C=CC=C[C@@]1([H])C=CC=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-MGCOHNPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38144

[Term]
id: CHEBI:38853
name: decalin
def: "An ortho-fused bicyclic hydrocarbon that has formula C10H18." []
synonym: "Dekalin" RELATED [ChemIDplus:]
synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthane" RELATED [NIST Chemistry WebBook:]
synonym: "bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:]
synonym: "Decahydronaphthalin" RELATED [ChEBI:]
synonym: "Naphthan" RELATED [NIST Chemistry WebBook:]
synonym: "perhydronaphthalene" RELATED [ChemIDplus:]
synonym: "decalin" EXACT [ChemIDplus:]
synonym: "Dekahydronaphthalin" RELATED [ChEBI:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "C1CCC2CCCCC2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:38860
name: cis-decalin
def: "A decalin that has formula C10H18." []
synonym: "cis-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "c-decahydronaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:]
synonym: "cis-decalin" EXACT [ChemIDplus:]
synonym: "(4as,8as)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-perhydronaphthalene" RELATED [ChemIDplus:]
synonym: "c-decalin" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])CCCC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-AOOOYVTPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38853

[Term]
id: CHEBI:38863
name: trans-decalin
def: "A decalin that has formula C10H18." []
synonym: "t-decalin" RELATED [NIST Chemistry WebBook:]
synonym: "trans-perhydronaphthalene" RELATED [ChemIDplus:]
synonym: "(4ar,8ar)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]1([H])CCCC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-MGCOHNPYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38853

[Term]
id: CHEBI:49287
name: housane
def: "An ortho-fused bicyclic hydrocarbon that has formula C5H8." []
synonym: "bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8" RELATED FORMULA [ChEBI:]
synonym: "C1CC2CC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:49288
name: cis-housane
def: "A housane that has formula C5H8." []
synonym: "(1R,4S)-bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@]1([H])C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHLPKAGDPWUOOT-SYDPRGILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49287

[Term]
id: CHEBI:49301
name: hydrindane
def: "An ortho-fused bicyclic hydrocarbon that has formula C9H16." []
synonym: "bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:]
synonym: "hexahydroindan" RELATED [ChemIDplus:]
synonym: "octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrindan" RELATED [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "C1CCC2CCCC2C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:49306
name: cis-hydrindane
def: "A hydrindane that has formula C9H16." []
synonym: "cis-Hydrindan" RELATED [NIST Chemistry WebBook:]
synonym: "(3aR,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:]
synonym: "cis-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:]
synonym: "cis-Hexahydroindan" RELATED [ChEBI:]
synonym: "cis-perhydroindene" RELATED [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-DTORHVGOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49301

[Term]
id: CHEBI:49307
name: trans-hydrindane
synonym: "trans-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Hexahydroindan" RELATED [NIST Chemistry WebBook:]
synonym: "rel-(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Hydrindan" RELATED [NIST Chemistry WebBook:]
synonym: "trans-Hexahydrindan" RELATED [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49301

[Term]
id: CHEBI:49308
name: (S,S)-hydrindane
def: "A trans-hydrindane that has formula C9H16." []
synonym: "(3aS,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]1([H])CCC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-IUCAKERBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49307

[Term]
id: CHEBI:49309
name: (R,R)-hydrindane
def: "A trans-hydrindane that has formula C9H16." []
synonym: "(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-RKDXNWHRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49307

[Term]
id: CHEBI:61680
name: (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
def: "An ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration." []
synonym: "(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC[C@@]2(C)CCC=CC12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HDVGBFCTHLFNEE-ASKATJPDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35428

[Term]
id: CHEBI:38032
name: carbotricyclic compound
synonym: "carbotricyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:35294
is_a: CHEBI:51959

[Term]
id: CHEBI:38033
name: acenaphthylenes
is_a: CHEBI:38032

[Term]
id: CHEBI:22156
name: acenaphthenes
is_a: CHEBI:38033

[Term]
id: CHEBI:28395
name: (+-)-trans-acenaphthene-1,2-diol
alt_id: CHEBI:71
alt_id: CHEBI:18467
alt_id: CHEBI:11089
def: "An acenaphthene that has formula C12H10O2." []
synonym: "(+-)-trans-acenaphthene-1,2-diol" EXACT [UniProt:]
synonym: "rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydro-1,2-acenaphthylenediol" RELATED [NIST Chemistry WebBook:]
synonym: "(+/-)-trans-Acenaphthene-1,2-diol" RELATED [KEGG COMPOUND:]
synonym: "(+/-)-trans-acenaphthene-1,2-diol" RELATED [ChEBI:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)c2cccc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARGFAPRYULRPAN-VXGBXAGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22156

[Term]
id: CHEBI:22154
name: acenaphthene
def: "A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8." []
synonym: "1,2-dihydroacenaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "acenaphthene" EXACT [ChemIDplus:]
synonym: "peri-ethylenenaphthalene" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWRYPZZKDGJXCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22156

[Term]
id: CHEBI:46834
name: indacenes
def: "Molecular entities containing an indacene skeleton." []
is_a: CHEBI:38032

[Term]
id: CHEBI:51126
name: as-indacenes
def: "Molecular entities containing an as-indacene skeleton." []
is_a: CHEBI:46834

[Term]
id: CHEBI:51125
name: s-indacenes
def: "Molecular entities containing an s-indacene skeleton." []
is_a: CHEBI:46834

[Term]
id: CHEBI:48618
name: tricycloalkane
synonym: "tricycloalkanes" RELATED [ChEBI:]
is_a: CHEBI:38032

[Term]
id: CHEBI:23359
name: colchicine
def: "A carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position." []
synonym: "N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H25NO6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38032

[Term]
id: CHEBI:27882
name: (S)-colchicine
alt_id: CHEBI:3811
def: "A colchicine that has formula C22H25NO6." []
synonym: "colchicina" RELATED [DrugBank:]
synonym: "Colchicin" RELATED [ChemIDplus:]
synonym: "N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide" RELATED [NIST Chemistry WebBook:]
synonym: "colchicinum" RELATED [DrugBank:]
synonym: "7alphaH-colchicine" RELATED [NIST Chemistry WebBook:]
synonym: "Colchicine" RELATED [KEGG COMPOUND:]
synonym: "C22H25NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23359

[Term]
id: CHEBI:51074
name: (R)-colchicine
def: "A colchicine that has formula C22H25NO6." []
synonym: "N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H25NO6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-MRXNPFEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:23359

[Term]
id: CHEBI:38097
name: calixarenes
def: "Originally macrocyclic compounds capable of assuming a basket (or \"calix\") shaped conformation. They are formed from p-hydrocarbyl phenols and formaldehyde. The term now applies to a variety of derivatives by substitution of the hydrocarbon cyclo{oligo[(1,3-phenylene)methylene]}." []
synonym: "calixareno" RELATED [ChEBI:]
synonym: "calixarenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "calixarenos" RELATED [IUPAC:]
synonym: "calizarenos" RELATED [IUPAC:]
synonym: "calixarene" RELATED [IUPAC:]
is_a: CHEBI:35294
is_a: CHEBI:51197

[Term]
id: CHEBI:51200
name: substituted calixarene
synonym: "substituted calixarenes" RELATED [ChEBI:]
is_a: CHEBI:38097

[Term]
id: CHEBI:51199
name: 5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol
def: "A substituted calixarene that has formula C60H88O4." []
synonym: "5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H88O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCUQVAUQRGDGKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51200

[Term]
id: CHEBI:51201
name: 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylcalix[4]arene
def: "A substituted calixarene that has formula C40H48." []
synonym: "4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H48" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c2Cc3c(C)cc(C)c(Cc4c(C)cc(C)c(Cc5c(C)cc(C)c(Cc1c2C)c5C)c4C)c3C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H48/c1-21-13-22(2)35-18-36-25(5)15-26(6)39(31(36)11)20-40-28(8)16-27(7)38(32(40)12)19-37-24(4)14-23(3)34(30(37)10)17-33(21)29(35)9/h13-16H,17-20H2,1-12H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGEIYNNFQMAPMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51200

[Term]
id: CHEBI:51417
name: calixresorcarenes
def: "Compounds containing a calixresorcarene skeleton." []
synonym: "resorcarene" RELATED [ChEBI:]
synonym: "resorcinarene" RELATED [ChEBI:]
synonym: "calixresorcinarenes" RELATED [ChEBI:]
is_a: CHEBI:51200

[Term]
id: CHEBI:51419
name: substituted calixresorcarene
is_a: CHEBI:51417

[Term]
id: CHEBI:51339
name: adamantanes
def: "Compounds containing an adamantane skeleton." []
is_a: CHEBI:35294

[Term]
id: CHEBI:49319
name: carbocyclic antibiotic
is_a: CHEBI:33598

[Term]
id: CHEBI:39146
name: trichostatin
synonym: "trichostatins" RELATED [ChEBI:]
synonym: "trichostatin" EXACT [ChEBI:]
is_a: CHEBI:49319

[Term]
id: CHEBI:39148
name: trichostatin B
def: "A trichostatin that has formula C51H63FeN6O9." []
synonym: "tris[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-(hydroxy-kappaO)-4,6-dimethyl-7-oxohepta-2,4-dienamidato-kappaO]iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H63FeN6O9" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO[Fe](ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C17H21N2O3.Fe/c3*1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4;/h3*5-11,13H,1-4H3,(H-,18,20,22);/q3*-1;+3/b3*10-5+,12-11+;/t3*13-;/m111./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTWHYHPOGZUENL-KZKGWZQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39146
is_a: CHEBI:33892

[Term]
id: CHEBI:52404
name: quinomethanes
def: "Methylidenecyclohexadienones and dimethylidenecyclohexadienes, formally derived from quinones by replacement of one or both of the quinone oxygens by methylidene groups." []
synonym: "quinomethane" RELATED [ChEBI:]
synonym: "quinomethanes" EXACT [ChEBI:]
synonym: "quinone methanes" RELATED [ChEBI:]
is_a: CHEBI:33598

[Term]
id: CHEBI:52405
name: quinodimethane
def: "A dimethylidenecyclohexadiene, formally derived from benzoquinone by replacement of both of the quinone oxygens by methylidene groups." []
synonym: "quinone dimethanes" RELATED [ChEBI:]
synonym: "quinodimethanes" RELATED [ChEBI:]
synonym: "xylylene" RELATED [ChEBI:]
synonym: "xylylenes" RELATED [ChEBI:]
is_a: CHEBI:52404

[Term]
id: CHEBI:52410
name: p-quinodimethane
def: "A quinodimethane that has formula C8H8." []
synonym: "1,4-quinodimethane" RELATED [ChEBI:]
synonym: "3,6-dimethylidenecyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-xylylene" RELATED [ChEBI:]
synonym: "3,6-bis(methylene)-1,4-cyclohexadiene" RELATED [ChemIDplus:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C=c1ccc(=C)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRNFFDZCBYOZJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52405

[Term]
id: CHEBI:52411
name: o-quinodimethane
def: "A quinodimethane that has formula C8H8." []
synonym: "5,6-bis(methylene)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-quinodimethane" RELATED [ChEBI:]
synonym: "o-Xylylene" RELATED [ChemIDplus:]
synonym: "5,6-dimethylidenecyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C=c1ccccc1=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XURVRZSODRHRNK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52405

[Term]
id: CHEBI:52407
name: quinomethane
def: "A methylidenecyclohexadienone, formally derived from a benzoquinone by replacement of one of the quinone oxygens by a methylidene group." []
synonym: "quinomonomethane" RELATED [ChEBI:]
is_a: CHEBI:52404

[Term]
id: CHEBI:52406
name: p-quinomethane
def: "A quinomethane that has formula C7H6O." []
synonym: "4-Methylene-2,5-cyclohexadiene-1-one" RELATED [ChemIDplus:]
synonym: "4-methylidenecyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-quinone methide" RELATED [ChEBI:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OJPNKYLDSDFUPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52407

[Term]
id: CHEBI:52409
name: o-quinomethane
def: "A quinomethane that has formula C7H6O." []
synonym: "6-methylidenecyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-quinone methide" RELATED [ChEBI:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=CC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NSDWWGAIPUNJAX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52407

[Term]
id: CHEBI:33659
name: organic aromatic compound
synonym: "organic aromatic compounds" RELATED [ChEBI:]
is_a: CHEBI:33655
is_a: CHEBI:33832

[Term]
id: CHEBI:26004
name: phenylpropanoid
def: "Any of secondary metabolites with structures based on a phenylpropane skeleton. The class includes phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules. Phenylpropanoids are also precursors of lignin." []
synonym: "phenylpropanoids" RELATED [ChEBI:]
is_a: CHEBI:33659

[Term]
id: CHEBI:22649
name: arylpyrone
is_a: CHEBI:26004

[Term]
id: CHEBI:25036
name: lignan
def: "Polyphenolic substances derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton." []
synonym: "lignan" EXACT [ChEBI:]
synonym: "lignans" RELATED [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:25035
name: lignane
is_a: CHEBI:25036

[Term]
id: CHEBI:23487
name: cyclolignane
is_a: CHEBI:25035

[Term]
id: CHEBI:49211
name: syringaresinol
def: "A lignane that has formula C22H26O8." []
synonym: "3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26O8" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25035

[Term]
id: CHEBI:49212
name: (-)-syringaresinol
def: "A syringaresinol that has formula C22H26O8." []
synonym: "(7beta,7'beta,8beta,8'beta)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H26O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-WRMVBYCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49211

[Term]
id: CHEBI:47
name: (+)-syringaresinol
def: "A syringaresinol that has formula C22H26O8." []
synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Syringaresinol" EXACT [KEGG COMPOUND:]
synonym: "C22H26O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-HCIHMXRSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49211

[Term]
id: CHEBI:5722
name: hinokinin
alt_id: CHEBI:487491
def: "A dibenzylbutyroloctone lignan." []
synonym: "Hinokinin" EXACT [KEGG COMPOUND:]
synonym: "(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:]
synonym: "[H][C@@]1(COC(=O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDWGQGZPYDSYEL-LSDHHAIUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25036

[Term]
id: CHEBI:25497
name: neolignan
is_a: CHEBI:26004

[Term]
id: CHEBI:25496
name: neolignane
is_a: CHEBI:25497

[Term]
id: CHEBI:23490
name: cycloneolignane
is_a: CHEBI:25496

[Term]
id: CHEBI:23820
name: dineolignan
is_a: CHEBI:25496

[Term]
id: CHEBI:25808
name: oxyneolignane
is_a: CHEBI:25496

[Term]
id: CHEBI:26656
name: sesquineolignane
is_a: CHEBI:25496

[Term]
id: CHEBI:26659
name: sesterneolignane
is_a: CHEBI:25496

[Term]
id: CHEBI:26196
name: polyphenylpropanoid
is_a: CHEBI:26004

[Term]
id: CHEBI:25037
name: lignin
is_a: CHEBI:26196

[Term]
id: CHEBI:26776
name: stilbenoid
def: "One of a small group of phenylpropanoids characterised by a 1,2-diphenylethylene backbone." []
synonym: "stilbenoids" RELATED [ChEBI:]
synonym: "stilbenes" RELATED [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:28152
name: 3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid
alt_id: CHEBI:20050
alt_id: CHEBI:1528
def: "A stilbenoid that has formula C21H22O4." []
synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylvinyl]benzoic acid" RELATED [ChEBI:]
synonym: "3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C21H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c(C(O)=O)c(\\C=C\\c2ccccc2)c1CC=C(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFMCTODOEICLEB-ZRDIBKRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26776

[Term]
id: CHEBI:28571
name: 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene
alt_id: CHEBI:20262
alt_id: CHEBI:1740
is_a: CHEBI:26776

[Term]
id: CHEBI:36027
name: stilbenol
is_a: CHEBI:26776

[Term]
id: CHEBI:36011
name: pinosylvin
alt_id: CHEBI:14840
alt_id: CHEBI:8226
def: "A stilbenol that has formula C14H12O2." []
synonym: "5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:]
synonym: "5-(2-phenylvinyl)benzene-1,3-diol" RELATED [ChEBI:]
synonym: "5-(2-phenylethenyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pinosylvin" EXACT [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36027

[Term]
id: CHEBI:27881
name: resveratrol
alt_id: CHEBI:11685
alt_id: CHEBI:1366
alt_id: CHEBI:19867
def: "A stilbenol that has formula C14H12O3." []
synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Resveratrol" EXACT [KEGG COMPOUND:]
synonym: "3,4',5-Trihydroxystilbene" RELATED [KEGG COMPOUND:]
synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36027

[Term]
id: CHEBI:45713
name: trans-resveratrol
alt_id: CHEBI:36000
alt_id: CHEBI:45712
def: "A resveratrol that has formula C14H12O3." []
synonym: "(E)-resveratrol" RELATED [ChEBI:]
synonym: "3,4',5-trihydroxystilbene" RELATED [ChemIDplus:]
synonym: "5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [PDBeChem:]
synonym: "3,5,4'-trihydroxystilbene" RELATED [ChemIDplus:]
synonym: "(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol" RELATED [ChemIDplus:]
synonym: "3,4',5-stilbenetriol" RELATED [ChemIDplus:]
synonym: "RESVERATROL" RELATED [PDBeChem:]
synonym: "C14H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27881

[Term]
id: CHEBI:36002
name: cis-resveratrol
def: "A resveratrol that has formula C14H12O3." []
synonym: "(Z)-resveratrol" RELATED [ChEBI:]
synonym: "5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [ChEBI:]
synonym: "5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C/c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-UPHRSURJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27881

[Term]
id: CHEBI:36028
name: 4,4'-dihydroxy-alpha-methylstilbene
alt_id: CHEBI:31122
alt_id: CHEBI:20263
def: "A stilbenol that has formula C15H14O2." []
synonym: "4,4'-Dihydroxy-alpha-methylstilbene" EXACT [KEGG COMPOUND:]
synonym: "4,4'-prop-1-ene-1,2-diyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMNXCGMIMVLCRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36027

[Term]
id: CHEBI:377106
name: (E)-4-nitrostilbene
alt_id: CHEBI:34007
def: "A stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group." []
synonym: "(E)-1-Nitro-4-(2-phenylethenyl)benzene" RELATED [ChemIDplus:]
synonym: "1-nitro-4-[(E)-2-phenylethenyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-Nitrostilbene" RELATED [ChemIDplus:]
synonym: "1-Nitro-4-styryl-benzene" RELATED [ChEMBL:]
synonym: "1-nitro-4-[(E)-2-phenylvinyl]benzene" RELATED [IUPAC:]
synonym: "1-nitro-4-[(E)-2-phenylvinyl]benzene" RELATED [ChEBI:]
synonym: "(E)-4-Nitrostilbene" EXACT [KEGG COMPOUND:]
synonym: "trans-p-Nitrostilbene" RELATED [KEGG COMPOUND:]
synonym: "C14H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZISCOWXWCHUSMH-VOTSOKGWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26776

[Term]
id: CHEBI:26801
name: styrylpyrone
is_a: CHEBI:26004

[Term]
id: CHEBI:14469
name: isomethyleugenol
def: "A phenylpropanoid that has formula C11H14O2." []
synonym: "1-Veratryl-1-propene" RELATED [ChemIDplus:]
synonym: "Isoeugenol methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "Methylisoeugenol" RELATED [NIST Chemistry WebBook:]
synonym: "Isohomogenol" RELATED [NIST Chemistry WebBook:]
synonym: "4-Propenylveratrole" RELATED [ChemIDplus:]
synonym: "1,2-dimethoxy-4-(prop-1-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,4-Isoeugenol methyl ether" RELATED [ChemIDplus:]
synonym: "Isoeugenyl methyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(C=CC)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26004

[Term]
id: CHEBI:6877
name: trans-isomethyleugenol
def: "An isomethyleugenol that has formula C11H14O2." []
synonym: "1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Methylisoeugenol" RELATED [KEGG COMPOUND:]
synonym: "trans-4-Propenylveratrole" RELATED [ChemIDplus:]
synonym: "(E)-methyl isoeugenol" RELATED [ChEBI:]
synonym: "4-trans-Propenylveratrole" RELATED [ChemIDplus:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(\\C=C\\C)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-SNAWJCMRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14469

[Term]
id: CHEBI:50550
name: cis-isomethyleugenol
def: "An isomethyleugenol that has formula C11H14O2." []
synonym: "1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-Propenyl veratrole" RELATED [ChemIDplus:]
synonym: "cis-Methyl isoeugenol" RELATED [ChemIDplus:]
synonym: "(Z)-methyl isoeugenol" RELATED [NIST Chemistry WebBook:]
synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(\\C=C/C)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:14469

[Term]
id: CHEBI:53629
name: norlignan
def: "Any member of the group of plant secondary metabolites with a diphenylpentane skeleton." []
is_a: CHEBI:26004

[Term]
id: CHEBI:53627
name: agatharesinol
def: "A major heartwood norlignan characterised by a core trans-3-p-hydroxyphenyl-1-phenylpropene structural unit." []
synonym: "(2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DVUXXXYVVWRAIA-UDEVJOAWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53629

[Term]
id: CHEBI:53644
name: sequirin C
def: "A derivative of agatharesinol in which  the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound." []
synonym: "4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWWISKPOVFKUES-SITIDLGXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53629

[Term]
id: CHEBI:53645
name: sugiresinol
def: "An isomer of agatharesinol in which the dihydroxypentene side chain is cyclised." []
synonym: "(1R)-1,5-anhydro-2,3-dideoxy-1,3-bis(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-sugiresinol" RELATED [ChEBI:]
synonym: "(3S)-tetrahydro-4alpha,6alpha-bis(4-hydroxyphenyl)-2H-pyran-3-ol" RELATED [ChEBI:]
synonym: "sequirin A" RELATED [ChEBI:]
synonym: "C17H18O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQRWWSPNQHLXDY-GVDBMIGSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53629

[Term]
id: CHEBI:53646
name: hydroxysugiresinol
def: "A derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent." []
synonym: "4-[(2R)-3,4,5,6-tetrahydro-5alpha-hydroxy-2-(4-hydroxyphenyl)-2H-pyran-4beta-yl]-1,2-benzenediol" RELATED [ChEBI:]
synonym: "sequirin B" RELATED [ChEBI:]
synonym: "(1R)-1,5-anhydro-2,3-dideoxy-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H18O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTBMETYOQLNVNV-IAOVAPTHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53629

[Term]
id: CHEBI:435764
name: hinokiresinol
def: "An analogue of agatharesinol in which the side chain is substituted by a vinyl group." []
synonym: "4,4'-(1E)-penta-1,4-diene-1,3-diyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[1-[(E)-4-Hydroxystyryl]allyl]phenol" RELATED [ChEBI:]
synonym: "Nyasol" RELATED [ChEBI:]
synonym: "4,4'-[(E)-3-Vinyl-1-propene-1,3-diyl]bis[phenol]" RELATED [ChEBI:]
synonym: "4-[(1E,3S)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H16O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\C(C=C)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEAUNWQYYMXIRB-ZZXKWVIFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53629

[Term]
id: CHEBI:60973
name: suberin
def: "A complex lipophilic polymer macromolecule, containing a fatty acid-derived domain (aliphatic suberin) and a (poly)hydroxycinnamate domain (aromatic suberin)." []
is_a: CHEBI:26004
is_a: CHEBI:26178

[Term]
id: CHEBI:51958
name: organic polycyclic compound
synonym: "organic polycyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33832
is_a: CHEBI:33635

[Term]
id: CHEBI:51959
name: organic tricyclic compound
synonym: "organic tricyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:51958

[Term]
id: CHEBI:36809
name: tricyclic antidepressant
synonym: "tricyclic antidepressants" RELATED [ChEBI:]
synonym: "antidepresivos triciclicos" RELATED [ChEBI:]
synonym: "tricyclic antidepressant drugs" RELATED [ChEBI:]
synonym: "tricyclic antidepressive agents" RELATED [ChEBI:]
synonym: "antidepresivo triciclico" RELATED [ChEBI:]
is_a: CHEBI:51959

[Term]
id: CHEBI:59659
name: pyrenes
is_a: CHEBI:51958

[Term]
id: CHEBI:60201
name: perylenes
def: "An organic molecule that contains a perylene skeleton." []
is_a: CHEBI:51958

[Term]
id: CHEBI:51998
name: fulvenes
def: "The hydrocarbon fulvene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvene skeleton by a heteroatom)." []
synonym: "fulvenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "fulvenos" RELATED [IUPAC:]
is_a: CHEBI:33832

[Term]
id: CHEBI:51999
name: fulvene
def: "An organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes." []
synonym: "fulvene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "fulveno" RELATED [IUPAC:]
synonym: "fulvene" EXACT [ChEBI:]
synonym: "Fulven" RELATED [ChEBI:]
synonym: "5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C6H6" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGTKVMVZBBZCKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51998

[Term]
id: CHEBI:52000
name: 2,3,4,5-tetramethylfulvene
def: "A fulvene that has formula C10H14." []
synonym: "1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-tetramethyl-5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C)C(=C)C(C)=C1C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYLMKTLFCIGRQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51998

[Term]
id: CHEBI:52001
name: 6-dimethylamino-2,5-diazafulvene
def: "A fulvene that has formula C6H9N3." []
synonym: "1-(2H-imidazol-2-ylidene)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C=C1N=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3/c1-9(2)5-6-7-3-4-8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPWVWAMQJRNLIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51998

[Term]
id: CHEBI:36867
name: pseudohalogen
def: "Compounds that resemble the halogen elements, X2, in their chemistry." []
synonym: "pseudohalogens" RELATED [ChEBI:]
synonym: "pseudohalogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudohalogen" EXACT [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:29308
name: oxalonitrile
def: "A pseudohalogen that has formula C2N2." []
synonym: "carbon nitride" RELATED [ChemIDplus:]
synonym: "cyanogen" RELATED [NIST Chemistry WebBook:]
synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxalonitrile" EXACT [IUPAC:]
synonym: "(CN)2" RELATED [ChEBI:]
synonym: "NCCN" RELATED [IUPAC:]
synonym: "oxalic nitrile" RELATED [NIST Chemistry WebBook:]
synonym: "dicyan" RELATED [NIST Chemistry WebBook:]
synonym: "dicyanogen" RELATED [NIST Chemistry WebBook:]
synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2N2" RELATED [IUPAC:]
synonym: "C2N2" RELATED FORMULA [ChEBI:]
synonym: "N#CC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2N2/c3-1-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36867

[Term]
id: CHEBI:36870
name: selenocyanogen
def: "A pseudohalogen that has formula C2N2Se2." []
synonym: "bis[(cyanido--C)selenium](Se--Se)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SeCN)2" RELATED [ChEBI:]
synonym: "diselanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCSeSeCN" RELATED [ChEBI:]
synonym: "C2N2Se2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Se][Se]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2N2Se2/c3-1-5-6-2-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SSGHNQPVSRJHEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36867

[Term]
id: CHEBI:37602
name: allenes
def: "Hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others." []
synonym: "R2C=C=CR2" RELATED [IUPAC:]
synonym: "allenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:37601
name: allene
def: "A member of the allenes that has formula C3H4." []
synonym: "1,2-propadiene" RELATED [NIST Chemistry WebBook:]
synonym: "propa-1,2-diene" RELATED [IUPAC:]
synonym: "allene" EXACT IUPAC_NAME [IUPAC:]
synonym: "propadiene" RELATED [ChemIDplus:]
synonym: "dimethylenemethane" RELATED [NIST Chemistry WebBook:]
synonym: "CH2=C=CH2" RELATED [NIST Chemistry WebBook:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "C=C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H4/c1-3-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37602

[Term]
id: CHEBI:37608
name: cumulene
def: "Hydrocarbons (and by extension, derivatives formed by substitution) having three or more cumulative double bonds, e.g. R2C=C=C=CR2." []
synonym: "cumulenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cumulenes" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:37609
name: butatriene
def: "A cumulene that has formula C4H4." []
synonym: "CH2=C=C=CH2" RELATED [NIST Chemistry WebBook:]
synonym: "1,2,3-butatriene" RELATED [ChemIDplus:]
synonym: "buta-1,2,3-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C=C=C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H4/c1-3-4-2/h1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37608

[Term]
id: CHEBI:36606
name: acid anhydride
def: "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl." []
synonym: "anhydride d'acide" RELATED [ChEBI:]
synonym: "acid anhydrides" RELATED [ChEBI:]
synonym: "acid anhydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "acid anhydride" EXACT [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:36607
name: cyclic acid anhydride
def: "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring." []
synonym: "cyclic acid anhydrides" RELATED [ChEBI:]
synonym: "cyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic anhydrides" RELATED [IUPAC:]
is_a: CHEBI:36606

[Term]
id: CHEBI:37798
name: cyclic phosphorus acid anhydride
synonym: "cyclic phosphorus acid anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36607

[Term]
id: CHEBI:36608
name: acyclic acid anhydride
synonym: "acyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "acyclic acid anhydride" EXACT [ChEBI:]
synonym: "acyclic anhydrides" RELATED [IUPAC:]
synonym: "acyclic acid anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36606

[Term]
id: CHEBI:37786
name: acyclic phosphorus acid anhydride
synonym: "acyclic phosphorus acid anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36608

[Term]
id: CHEBI:29664
name: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid
is_a: CHEBI:37786

[Term]
id: CHEBI:37787
name: acyclic mixed acid anhydride
synonym: "acyclic mixed acid anhydrides" RELATED [ChEBI:]
is_a: CHEBI:36608

[Term]
id: CHEBI:33307
name: thiocarboxylic acid
def: "Compounds in which one or both oxygens of a carboxy group have been replaced by divalent sulfur." []
synonym: "thiocarboxylic acid" EXACT [IUPAC:]
synonym: "carbothioic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:35737
name: monothiocarboxylic acid
def: "Compounds in which one oxygen of a carboxy group has been replaced by divalent sulfur; RC(=O)SH or RC(=S)OH." []
synonym: "monothiocarboxylic acid" EXACT [ChEBI:]
synonym: "thio acid" RELATED [ChEBI:]
synonym: "monothiocarboxylic acids" RELATED [ChEBI:]
synonym: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33307

[Term]
id: CHEBI:26952
name: thioacetic acid
synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioessigsaeure" RELATED [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:30320
is_a: CHEBI:35737

[Term]
id: CHEBI:16555
name: ethanethioic S-acid
alt_id: CHEBI:9547
def: "A thioacetic acid that has formula C2H4OS." []
synonym: "thioacetic S-acid" RELATED [NIST Chemistry WebBook:]
synonym: "acetyl mercaptan" RELATED [NIST Chemistry WebBook:]
synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3COSH" RELATED [NIST Chemistry WebBook:]
synonym: "Thioacetic acid" RELATED [KEGG COMPOUND:]
synonym: "C2H4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(S)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26952

[Term]
id: CHEBI:46800
name: ethanethioic O-acid
def: "A thioacetic acid that has formula C2H4OS." []
synonym: "ethanethioic O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4OS" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26952

[Term]
id: CHEBI:35736
name: dithiocarboxylic acid
def: "Compounds in which both oxygens of a carboxy group have been replaced by divalent sulfur; RC(=S)SH." []
synonym: "dithio acid" RELATED [ChEBI:]
synonym: "dithiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithiocarboxylic acids" RELATED [ChEBI:]
synonym: "dithiocarboxylic acid" EXACT [ChEBI:]
is_a: CHEBI:33307

[Term]
id: CHEBI:37999
name: dithiosalicylic acid
def: "A dithiocarboxylic acid that has formula C7H6OS2." []
synonym: "2-hydroxybenzenecarbodithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxydithiobenzoic acid" RELATED [ChemIDplus:]
synonym: "C7H6OS2" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccccc1C(S)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AJQLEJAVGARHGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35736

[Term]
id: CHEBI:24782
name: imide
def: "Diacyl derivatives of ammonia or primary amines, especially those cyclic compounds derived from diacids. In additive nomenclature, in which imide is analogous to oxide, the term is used to name compounds of the type R3Y(+)-N(-)R (Y = N, P) and R2Z(+)-N(-)R (Z = O, S, Se, Te), which are the products of formal attachment of an RN= group to N, P, O, S, Se, Te. The term is also used for salts having the anion RN(2-)." []
synonym: "imide" EXACT [ChEBI:]
synonym: "imides" RELATED [ChEBI:]
is_a: CHEBI:33257
is_a: CHEBI:50860

[Term]
id: CHEBI:35356
name: dicarboximide
def: "An imide in which the two acyl substituents on nitrogen are carboacyl groups." []
synonym: "secondary carboxamide" RELATED [ChEBI:]
synonym: "dicarboximides" RELATED [ChEBI:]
synonym: "[H]N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:38817
name: phthalimide
def: "A dicarboximide that has formula C8H5NO2." []
synonym: "1H-Isoindole-1,3(2H)-dione" RELATED [ChemIDplus:]
synonym: "2-Diazoindan-1,3-dione" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Isoindolinedione" RELATED [ChemIDplus:]
synonym: "isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Phthalic imide" RELATED [NIST Chemistry WebBook:]
synonym: "C8H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1NC(=O)c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKJCHHZQLQNZHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:39398
name: phthalimide insecticide
synonym: "phthalimide insecticides" RELATED [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:53110
name: 4,5-dianilinophthalimide
def: "Phthalimide substituted at the 4- and 5-positions by anilino groups." []
synonym: "5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cgp 52411" RELATED [ChemIDplus:]
synonym: "C20H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AAALVYBICLMAMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:52276
name: terrylendiimide
def: "A dicarboximide that has formula C58H46N2O4." []
synonym: "2,11-bis{2,6-bis[1-(propan-2-yl)]phenyl}benzo[13,14]isoquino[6',5',4':8,9,10]pentapheno[3,4,5-def]isoquinoline-1,3,10,12(2H,11H)-tetrone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terrylendiimid" RELATED [ChEBI:]
synonym: "C58H46N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)c1=O)c4c59)c68)c(=O)n(-c1c(cccc1C(C)C)C(C)C)c7=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C58H46N2O4/c1-27(2)31-11-9-12-32(28(3)4)53(31)59-55(61)43-23-19-39-35-15-17-37-41-21-25-45-52-46(58(64)60(57(45)63)54-33(29(5)6)13-10-14-34(54)30(7)8)26-22-42(50(41)52)38-18-16-36(47(35)48(37)38)40-20-24-44(56(59)62)51(43)49(39)40/h9-30H,1-8H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSVQCGXIWUTCFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356

[Term]
id: CHEBI:62882
name: IWR-1-endo
def: "A dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group." []
synonym: "IRW1" RELATED [SUBMITTER:]
synonym: "4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@H]3C[C@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGSXEXBYLJIOGF-ALFLXDJESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:35990

[Term]
id: CHEBI:62883
name: IWR-1-exo
def: "A dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of  IWR-1-endo." []
synonym: "4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGSXEXBYLJIOGF-BTYSMDAFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35356
is_a: CHEBI:35990

[Term]
id: CHEBI:37716
name: mixed diacylamine
synonym: "mixed diacylamines" RELATED [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:48872
name: thionylimide
synonym: "N=S=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/HNOS/c1-3-2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIZNQHDTOZMVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:48257
name: aminosulfinyl group
is_a: CHEBI:33246

[Term]
id: CHEBI:35701
name: ester
alt_id: CHEBI:4859
alt_id: CHEBI:23960
def: "A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter." []
synonym: "Ester" EXACT [KEGG COMPOUND:]
synonym: "esters" RELATED [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:38914
name: imidothiocarbamic ester
is_a: CHEBI:35701

[Term]
id: CHEBI:51307
name: diester
def: "A diester is a compound containing two ester groups." []
synonym: "diesters" RELATED [ChEBI:]
synonym: "diester" EXACT [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:62732
name: aromatic ester
def: "An ester where the ester linkage is bonded directly to an aromatic system." []
synonym: "aromatic esters" RELATED [ChEBI:]
is_a: CHEBI:35701
is_a: CHEBI:33655

[Term]
id: CHEBI:26959
name: thiocarboxylic ester
def: "A compound in which one or both oxygens of an ester group have been replaced by divalent sulfur." []
synonym: "thiocarboxylic esters" RELATED [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:38127
name: thiocarbamic ester
is_a: CHEBI:26959

[Term]
id: CHEBI:38128
name: monothiocarbamic ester
is_a: CHEBI:38127

[Term]
id: CHEBI:38129
name: dithiocarbamic ester
is_a: CHEBI:38127

[Term]
id: CHEBI:59785
name: dithioester
def: "A compound of general formula RC(=S)SR'." []
synonym: "dithio ester" RELATED [ChEBI:]
synonym: "dithioesters" RELATED [ChEBI:]
synonym: "[*]C(=S)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:26959

[Term]
id: CHEBI:568802
name: 2-(4-methoxyphenyl)-2-oxoethyl dithiobutyrate
def: "The thioester formed between dithiobutyric acid and 1-(4-methoxyphenyl)-2-sulfanylethanone." []
synonym: "2-(4-methoxyphenyl)-2-oxoethyl butane(dithioate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(p-methoxyphenyl)-2-oxoethyl dithiobutyrate" RELATED [ChEBI:]
synonym: "C13H16O2S2" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=S)SCC(=O)c1ccc(OC)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O2S2/c1-3-4-13(16)17-9-12(14)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZUXMHLRMMAHNL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59785

[Term]
id: CHEBI:26043
name: phosphinic ester
is_a: CHEBI:35701

[Term]
id: CHEBI:39407
name: phosphinamidate
synonym: "phosphinamidates" RELATED [ChEBI:]
is_a: CHEBI:26043
is_a: CHEBI:39406

[Term]
id: CHEBI:26178
name: polyester macromolecule
def: "A macromolecule composed of units connected by carboxylic ester (-O-CO-) linkages." []
synonym: "polyesters" RELATED [ChEBI:]
synonym: "polyester" RELATED [ChEBI:]
is_a: CHEBI:35701
is_a: CHEBI:33839

[Term]
id: CHEBI:53200
name: poly(caprolactone) macromolecule
def: "A homopolymer macromolecule, prepared from epsilon-caprolactone." []
synonym: "PCL" RELATED [ChEBI:]
synonym: "poly(epsilon-caprolactone)" RELATED [ChEBI:]
synonym: "poly(caprolactone)" RELATED [ChEBI:]
synonym: "poly(capro-lactone)" RELATED [ChEBI:]
synonym: "poly[(1-oxohexane-1,6-diyl)oxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:26178

[Term]
id: CHEBI:60736
name: poly(caprolactone) polymer
def: "A homopolymer, composed of poly(caprolactone) macromolecules." []
synonym: "PCL" RELATED [ChEBI:]
synonym: "poly(epsilon-caprolactone)" RELATED [ChEBI:]
synonym: "poly(capro-lactone)" RELATED [ChEBI:]
synonym: "poly(caprolactone)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60160

[Term]
id: CHEBI:53257
name: poly(p-phenylene terephthalate) macromolecule
def: "A macromolecule composed of repeating p-phenylene terephthalate groups." []
synonym: "poly(p-phenylene terephthalate)" RELATED [ChEBI:]
synonym: "PPT" RELATED [SUBMITTER:]
synonym: "(C14H8O4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178

[Term]
id: CHEBI:61453
name: poly(p-phenylene terephthalate) polymer
def: "A polyester polymer, composed of poly(p-phenylene terephthalate) macromolecules." []
synonym: "poly(p-phenylene terephthalate)" RELATED [ChEBI:]
synonym: "PPT" RELATED [ChEBI:]
is_a: CHEBI:60160

[Term]
id: CHEBI:53259
name: poly(ethylene terephthalate) macromolecule
def: "A macromolecule composed of repeating ethylene terephthalate units." []
synonym: "polyethyleneterephthalate" RELATED [SUBMITTER:]
synonym: "Ethylene terephthalate polymer" RELATED [ChemIDplus:]
synonym: "Pegoteratum" RELATED INN [ChemIDplus:]
synonym: "poly(oxyethyleneoxyterephthaloyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terephtahlic acid-ethylene glycol polyester" RELATED [ChemIDplus:]
synonym: "poly(ethylene terephthalate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lavsan" RELATED [ChemIDplus:]
synonym: "Ethylene terephthalate oligomer" RELATED [ChemIDplus:]
synonym: "poly(ethylene terephthalate)" RELATED [ChEBI:]
synonym: "Poly(ethylene terephthalate) glycol" RELATED [ChemIDplus:]
synonym: "Poly(oxyethyleneoxyterephthaloyl)" RELATED [NIST Chemistry WebBook:]
synonym: "Polyethylene terephthalate" RELATED [ChemIDplus:]
synonym: "Pegoterato" RELATED INN [ChemIDplus:]
synonym: "PETE" RELATED [SUBMITTER:]
synonym: "Poly(ethylene terephthalate)" RELATED [ChemIDplus:]
synonym: "Polyethylene terephthalate film" RELATED [ChemIDplus:]
synonym: "polyethylene terephthalate" RELATED [SUBMITTER:]
synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" RELATED [ChemIDplus:]
synonym: "(C12H14O5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178

[Term]
id: CHEBI:61452
name: poly(ethylene terephthalate) polymer
def: "A polyester polymer, composed of poly(ethylene terephthalate) macromolecules." []
synonym: "polyethyleneterephthalate" RELATED [ChEBI:]
synonym: "Poly(oxyethyleneoxyterephthaloyl)" RELATED [ChEBI:]
synonym: "Lavsan" RELATED [ChEBI:]
synonym: "Polyethylene terephthalate film" RELATED [ChEBI:]
synonym: "Pegoteratum" RELATED [ChEBI:]
synonym: "Ethylene terephthalate polymer" RELATED [ChEBI:]
synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" RELATED [ChEBI:]
synonym: "Polyethylene terephthalate" RELATED [ChEBI:]
synonym: "poly(ethylene terephthalate)" RELATED [ChEBI:]
synonym: "PETE" RELATED [ChEBI:]
synonym: "polyethylene terephthalate" RELATED [ChEBI:]
synonym: "Poly(ethylene terephthalate) glycol" RELATED [ChEBI:]
synonym: "Pegoterato" RELATED [ChEBI:]
synonym: "Terephtahlic acid-ethylene glycol polyester" RELATED [ChEBI:]
synonym: "Poly(ethylene terephthalate)" RELATED [ChEBI:]
is_a: CHEBI:60160

[Term]
id: CHEBI:53354
name: poly(p-dioxanone) macromolecule
def: "A macromolecule composed of repeating 2-hydroxyethoxyacetyl units, obtained via ring-opening polymerisation of p-dioxanone." []
synonym: "PPDX" RELATED [SUBMITTER:]
synonym: "Poly(oxycarbonylmethyleneoxyethylene)" RELATED [ChemIDplus:]
synonym: "PPDO" RELATED [SUBMITTER:]
synonym: "poly(p-dioxanone)" RELATED [ChEBI:]
synonym: "Polydioxanone" RELATED [ChemIDplus:]
synonym: "poly(1,4-dioxane-2-one)" RELATED [SUBMITTER:]
synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" RELATED [ChemIDplus:]
synonym: "(C4H6O3)n" RELATED FORMULA [KEGG DRUG:]
is_a: CHEBI:53223
is_a: CHEBI:26178

[Term]
id: CHEBI:61607
name: poly(p-dioxanone) polymer
def: "A poly(ether) polymer composed of poly(p-dioxanone) macromolecules." []
synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" RELATED [ChEBI:]
synonym: "poly(p-dioxanone)" RELATED [ChEBI:]
synonym: "PPDO" RELATED [ChEBI:]
synonym: "Poly(oxycarbonylmethyleneoxyethylene)" RELATED [ChEBI:]
synonym: "poly(1,4-dioxane-2-one)" RELATED [ChEBI:]
synonym: "PPDX" RELATED [ChEBI:]
synonym: "Polydioxanone" RELATED [ChEBI:]
is_a: CHEBI:60550
is_a: CHEBI:60160

[Term]
id: CHEBI:53387
name: poly(hydroxyalkanoate)
def: "A polymer composed of repeating hydroxyalkanoyl units." []
synonym: "polyhydroxyalkanoate" RELATED [SUBMITTER:]
synonym: "polyhydroxyalkanoates" RELATED [SUBMITTER:]
synonym: "poly(hydroxyalkanoate)s" RELATED [SUBMITTER:]
synonym: "PHAs" RELATED [SUBMITTER:]
is_a: CHEBI:26178

[Term]
id: CHEBI:53388
name: poly(hydroxybutyrate)
def: "A polymer composed of repeating hydroxybutyryl units." []
synonym: "poly(hydroxybutyrate)s" RELATED [SUBMITTER:]
synonym: "poly(hydroxy butyrate)s" RELATED [SUBMITTER:]
synonym: "PHB" RELATED [SUBMITTER:]
synonym: "polyhydroxy butyrates" RELATED [SUBMITTER:]
synonym: "polyhydroxybutyrates" RELATED [SUBMITTER:]
synonym: "polyhydroxy butyrate" RELATED [SUBMITTER:]
synonym: "PHBs" RELATED [SUBMITTER:]
synonym: "poly(hydroxy butyrate)" RELATED [SUBMITTER:]
synonym: "polyhydroxybutyrate" RELATED [SUBMITTER:]
is_a: CHEBI:53387

[Term]
id: CHEBI:53389
name: poly(3-hydroxybutyrate)
def: "A polymer composed of repeating 3-hydroxybutyryl units." []
synonym: "poly(3-hydroxy butyrate)" RELATED [SUBMITTER:]
synonym: "P3HB" RELATED [SUBMITTER:]
synonym: "poly-3-hydroxybutyrate" RELATED [SUBMITTER:]
synonym: "poly[oxy(1-methyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxybutanoic acid homopolymer" RELATED [ChemIDplus:]
synonym: "poly-3-hydroxy butyrate" RELATED [SUBMITTER:]
synonym: "Poly(3-hydroxybutyrate)" EXACT [ChemIDplus:]
synonym: "Poly-beta-hydroxybutyrate" RELATED [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53388

[Term]
id: CHEBI:53390
name: poly(hydroxyvalerate)
def: "A polymer composed of repeating hydroxypentanoyl units." []
synonym: "polyhydroxyvalerates" RELATED [SUBMITTER:]
synonym: "PHV" RELATED [SUBMITTER:]
synonym: "poly(hydroxypentanoate)s" RELATED [SUBMITTER:]
synonym: "PHVs" RELATED [SUBMITTER:]
synonym: "polyhydroxypentanoate" RELATED [SUBMITTER:]
synonym: "polyhydroxyvalerate" RELATED [SUBMITTER:]
synonym: "poly(hydroxyvalerate)s" RELATED [SUBMITTER:]
synonym: "poly(hydroxypentanoate)" RELATED [SUBMITTER:]
synonym: "polyhydroxypentanoates" RELATED [SUBMITTER:]
is_a: CHEBI:53387

[Term]
id: CHEBI:53391
name: poly(3-hydroxyvalerate)
def: "A polymer composed of repeating 3-hydroxypentanoyl units." []
synonym: "poly(3-hydroxy valerate)" RELATED [SUBMITTER:]
synonym: "poly[oxy(1-ethyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53390

[Term]
id: CHEBI:53392
name: poly(5-hydroxyvalerate)
def: "A polymer composed of repeating 5-hydroxypentanoyl units." []
synonym: "poly[oxy(1-oxopentane-1,5-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1-hydroxy valerate)" RELATED [SUBMITTER:]
synonym: "poly(1-hydroxyvalerate)" RELATED [SUBMITTER:]
synonym: "poly(5-hydroxy valerate)" RELATED [SUBMITTER:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53390

[Term]
id: CHEBI:53403
name: poly(menthide) macromolecule
def: "A macromolecule composed of repeating (3R,6S)-6-hydroxy-3,7-dimethyloctanoyl units." []
synonym: "polymenthide" RELATED [SUBMITTER:]
synonym: "poly(menthide)" RELATED [ChEBI:]
synonym: "poly[(3R,6S)-6-hydroxy-3,7-dimethyloctanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly{oxy[(1S,4R)-1-isopropyl-4-methyl-6-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H18O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178
is_a: CHEBI:37997

[Term]
id: CHEBI:60161
name: poly(menthide) polymer
def: "Poly(menthide) polymer is a homopolymer, composed of poly(menthide)macromolecules." []
synonym: "poly(menthide)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60160

[Term]
id: CHEBI:53407
name: poly(lactic acid) macromolecule
def: "A macromolecule composed of repeating 2-hydroxypropanoyl units." []
synonym: "poly(lactic acid)" RELATED [ChEBI:]
synonym: "Polactide" RELATED [ChemIDplus:]
synonym: "poly[oxy(1-methyl-2-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(lactic acid)s" RELATED [SUBMITTER:]
synonym: "PLA" RELATED [SUBMITTER:]
synonym: "PLAs" RELATED [SUBMITTER:]
synonym: "PLac" RELATED [ChEBI:]
synonym: "polylactides" RELATED [ChemIDplus:]
synonym: "Polylactic acid" RELATED [ChemIDplus:]
synonym: "polylactide" RELATED [ChemIDplus:]
synonym: "poly(2-hydroxypropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polylactic acids" RELATED [SUBMITTER:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178
is_a: CHEBI:37997

[Term]
id: CHEBI:53408
name: poly[(S)-lactic acid]
def: "A polymer composed of repeating (S)-2-hydroxypropanoyl units." []
synonym: "PLLA" RELATED [ChemIDplus:]
synonym: "poly((S)-lactic acid)" RELATED [SUBMITTER:]
synonym: "(2S)-2-Hydroxypropanoic acid homopolymer" RELATED [ChemIDplus:]
synonym: "poly{oxy[(1S)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(2S)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lactic acid homopolymer" RELATED [ChemIDplus:]
synonym: "poly[(+)-lactic acid]" RELATED [SUBMITTER:]
synonym: "Poly(lactic acid)" RELATED [ChemIDplus:]
synonym: "poly(L-lactic acid)" RELATED [SUBMITTER:]
synonym: "Poly-L-lactic acid" RELATED [ChemIDplus:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53407

[Term]
id: CHEBI:53409
name: poly[(R)-lactic acid]
def: "A polymer composed of repeating (R)-2-hydroxypropanoyl units." []
synonym: "poly[(D)-lactide]" RELATED [SUBMITTER:]
synonym: "poly[(R)-lactate]" RELATED [ChEBI:]
synonym: "poly[(D)-lactic acid]" RELATED [SUBMITTER:]
synonym: "poly[(-)-lactic acid]" RELATED [SUBMITTER:]
synonym: "poly{oxy[(1R)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(-)-lactate]" RELATED [ChEBI:]
synonym: "poly[(R)-lactide]" RELATED [SUBMITTER:]
synonym: "PDLA" RELATED [ChEBI:]
synonym: "poly[(2R)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly((R)-lactic acid)" RELATED [SUBMITTER:]
synonym: "poly((R)-lactide)" RELATED [SUBMITTER:]
synonym: "poly[(D)-lactate]" RELATED [ChEBI:]
synonym: "poly[(-)-lactide]" RELATED [SUBMITTER:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53407

[Term]
id: CHEBI:60159
name: poly(lactic acid) polymer
def: "Poly(lactic acid) polymer is a homopolymer, composed of poly(lactic acid) macromolecules." []
synonym: "Polylactide" RELATED [ChEBI:]
synonym: "PLAs" RELATED [ChEBI:]
synonym: "PLA" RELATED [ChEBI:]
synonym: "poly(lactic acid)" RELATED [ChEBI:]
synonym: "polylactides" RELATED [ChEBI:]
synonym: "polylactide" RELATED [ChEBI:]
synonym: "PLac" RELATED [ChEBI:]
synonym: "poly(lactic acid)s" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60160

[Term]
id: CHEBI:53492
name: poly(glycolic acid)
def: "A polymer composed of repeating hydroxyacetic acid units." []
synonym: "Polyglycolic acid" RELATED INN [KEGG DRUG:]
synonym: "Acidum polyglycolicum" RELATED INN [ChemIDplus:]
synonym: "Poly(p-dioxane-2,5-dione)" RELATED [ChemIDplus:]
synonym: "Poly(oxycarbonylmethylene)" RELATED [ChemIDplus:]
synonym: "poly[oxy(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acido poliglicolico" RELATED INN [ChemIDplus:]
synonym: "polyglycolic acid" RELATED [SUBMITTER:]
synonym: "Acide polyglycolique" RELATED INN [ChemIDplus:]
synonym: "polyglycolide" RELATED [SUBMITTER:]
synonym: "Hydroxyacetic acid homopolymer" RELATED [ChemIDplus:]
synonym: "Glycolic acid polymer" RELATED [ChemIDplus:]
synonym: "(C2H2O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178

[Term]
id: CHEBI:53493
name: poly(D,L-lactic acid-co-glycolic acid)
def: "A copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units." []
synonym: "Polyglactin 910" RELATED [ChemIDplus:]
synonym: "poly(lactide-co-glycolide)" RELATED [SUBMITTER:]
synonym: "DL-Lactic acid - glycolic acid copolymer" RELATED [ChemIDplus:]
synonym: "Polyglactin 370" RELATED [ChemIDplus:]
synonym: "poly(DL-lactic-co-glycolic acid)" RELATED [SUBMITTER:]
synonym: "poly(D,L-lactic-co-glycolic acid)" RELATED [SUBMITTER:]
synonym: "Glycolic acid - lactic acid copolymer" RELATED [ChemIDplus:]
synonym: "poly(lactic acid-co-glycolic acid)" RELATED [SUBMITTER:]
synonym: "Glycolic-lactic acid polyester" RELATED [ChemIDplus:]
synonym: "Poly(glycolic acid - lactic acid)" RELATED [ChemIDplus:]
synonym: "(+-)-2-Hydroxypropanoic acid - hydroxyacetic acid copolymer" RELATED [ChemIDplus:]
is_a: CHEBI:53310
is_a: CHEBI:26178

[Term]
id: CHEBI:55310
name: poly(2,5-ethylene furandicarboxylate)
def: "A polymer composed of 5-(ethoxycarbonyl)furan-2-carboxylic acid units." []
synonym: "poly(ethylene furandicarboxylate)" RELATED [SUBMITTER:]
synonym: "PEF" RELATED [SUBMITTER:]
synonym: "poly(2,5-ethylenefurandicarboxylate)" RELATED [SUBMITTER:]
synonym: "poly(oxycarbonylfuran-2,5-diylcarbonyloxyethane-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethylenefurandicarboxylate)" RELATED [SUBMITTER:]
synonym: "(C8H6O5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178

[Term]
id: CHEBI:60160
name: polyester polymer
def: "Polyester polymer is a polymer, composed of polyester macromolecules." []
synonym: "polyesters" RELATED [ChEBI:]
synonym: "polyester" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:61005
name: poly(3-hydroxycarboxylic acid) polymer
def: "A polyester polymer composed of repeating 3-hydroxycarboxylic acid units." []
synonym: "poly(3-hydroxyalkanoic acid)" RELATED [ChEBI:]
synonym: "poly(3-hydroxycarboxylic acid)" RELATED [ChEBI:]
synonym: "poly(3-hydroxyalkanoate)" RELATED [ChEBI:]
synonym: "poly(3-hydroxycarboxylate)" RELATED [ChEBI:]
is_a: CHEBI:60160
is_a: CHEBI:60029

[Term]
id: CHEBI:61162
name: poly(3-hydroxycarboxylic acid) macromolecule
def: "A polyester macromolecule composed of repeating 3-hydroxycarboxylic acid units." []
synonym: "poly(3-hydroxyalkanoic acid)" RELATED [ChEBI:]
synonym: "poly(3-hydroxycarboxylic acid)" RELATED [ChEBI:]
synonym: "poly(3-hydroxyalkanoate)" RELATED [ChEBI:]
synonym: "poly(3-hydroxycarboxylate)" RELATED [ChEBI:]
is_a: CHEBI:26178
is_a: CHEBI:37997

[Term]
id: CHEBI:38088
name: sultone
def: "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone." []
synonym: "sultones" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35701

[Term]
id: CHEBI:25750
name: oxime
def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." []
synonym: "oximes" EXACT IUPAC_NAME [IUPAC:]
synonym: "oximes" RELATED [ChEBI:]
synonym: "oxime" EXACT [IUPAC:]
synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50860
is_a: CHEBI:51143

[Term]
id: CHEBI:22307
name: aldoxime
def: "Oximes of aldehydes RCH=NOH." []
synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldoxime" EXACT [ChEBI:]
synonym: "aldoximes" RELATED [ChEBI:]
synonym: "[H]C([*])=NO" RELATED SMILES [ChEBI:]
is_a: CHEBI:25750

[Term]
id: CHEBI:24731
name: hydroxyphenylacetaldehyde oxime
is_a: CHEBI:22307

[Term]
id: CHEBI:15665
name: (4-hydroxyphenyl)acetaldehyde oxime
alt_id: CHEBI:12013
alt_id: CHEBI:20418
alt_id: CHEBI:1873
def: "A hydroxyphenylacetaldehyde oxime that has formula C8H9NO2." []
synonym: "4-hydroxybenzeneacetaldehyde, oxime" RELATED [ChemIDplus:]
synonym: "para-hydroxyphenylacetaldoxime" RELATED [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:]
synonym: "4-Hydroxyphenylacetaldehyde oxime" RELATED [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetaldoxime" RELATED [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cc1ccc(O)cc1)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24731

[Term]
id: CHEBI:15666
name: (E)-(4-hydroxyphenyl)acetaldehyde oxime
alt_id: CHEBI:18628
alt_id: CHEBI:278
alt_id: CHEBI:10953
def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." []
synonym: "(1E)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:]
synonym: "(E)-4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(Cc1ccc(O)cc1)=N/O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-RMKNXTFCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15665

[Term]
id: CHEBI:15667
name: (Z)-(4-hydroxyphenyl)acetaldehyde oxime
alt_id: CHEBI:454
alt_id: CHEBI:18816
alt_id: CHEBI:11082
alt_id: CHEBI:11083
def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." []
synonym: "(1Z)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(Cc1ccc(O)cc1)=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-TWGQIWQCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:15665

[Term]
id: CHEBI:28305
name: 2-Oxoacid oxime
alt_id: CHEBI:1246
alt_id: CHEBI:19735
is_a: CHEBI:22307

[Term]
id: CHEBI:28465
name: acetaldehyde oxime
alt_id: CHEBI:2384
alt_id: CHEBI:22157
def: "An aldoxime that has formula C2H5NO." []
synonym: "ethanal oxime" RELATED [IUPAC:]
synonym: "ethylidenehydroxylamine" RELATED [ChemIDplus:]
synonym: "acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetaldoxime" RELATED [KEGG COMPOUND:]
synonym: "Aldoxime" RELATED [KEGG COMPOUND:]
synonym: "Acetaldehyde oxime" EXACT [KEGG COMPOUND:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50718
name: (E)-acetaldehyde oxime
def: "An acetaldehyde oxime that has formula C2H5NO." []
synonym: "(1E)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-ethanal oxime" RELATED [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N/O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28465

[Term]
id: CHEBI:50719
name: (Z)-acetaldehyde oxime
def: "An acetaldehyde oxime that has formula C2H5NO." []
synonym: "(1Z)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z)-ethanal oxime" RELATED [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N\\O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28465

[Term]
id: CHEBI:28311
name: indol-3-ylacetaldoxime
alt_id: CHEBI:5903
alt_id: CHEBI:24799
def: "An aldoxime that has formula C10H10N2O." []
synonym: "indole-3-acetaldehyde oxime" RELATED [ChemIDplus:]
synonym: "1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-acetaldoxime" RELATED [KEGG COMPOUND:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cc1c[nH]c2ccccc12)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:17545
name: (E)-indol-3-ylacetaldoxime
alt_id: CHEBI:20086
alt_id: CHEBI:1558
alt_id: CHEBI:11840
def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." []
synonym: "(1E)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-acetaldehyde oxime" RELATED [KEGG COMPOUND:]
synonym: "3-Indoleacetaldoxime" RELATED [KEGG COMPOUND:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\N=C\\Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-WUXMJOGZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28311

[Term]
id: CHEBI:48577
name: (Z)-indol-3-ylacetaldoxime
def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." []
synonym: "(1Z)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N2O" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C/Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-SDQBBNPISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28311

[Term]
id: CHEBI:38542
name: 2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide
def: "An aldoxime that has formula C5H10N2O2S." []
synonym: "2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide" RELATED [ChemIDplus:]
synonym: "Oximino oxamyl" RELATED [ChemIDplus:]
synonym: "Oxamyl oxime" RELATED [ChemIDplus:]
synonym: "methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester" RELATED [ChemIDplus:]
synonym: "C5H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CSC(=NO)C(=O)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KIDWGGCIROEJJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:47791
name: phenylacetaldoxime
def: "An aldoxime that has formula C8H9NO." []
synonym: "Phenylacetaldoxime" EXACT [ChemIDplus:]
synonym: "phenylethanal oxime" RELATED [IUPAC:]
synonym: "benzeneacetaldehyde, oxime" RELATED [ChemIDplus:]
synonym: "phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(Cc1ccccc1)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50723
name: (Z)-phenylacetaldoxime
alt_id: CHEBI:22139
alt_id: CHEBI:47792
def: "A phenylacetaldoxime that has formula C8H9NO." []
synonym: "Z-phenylacetaldoxime" RELATED [UM-BBD:]
synonym: "(1Z)-phenylethanal oxime" RELATED [IUPAC:]
synonym: "(1Z)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C/Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-CLFYSBASSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47791

[Term]
id: CHEBI:47793
name: (E)-phenylacetaldoxime
def: "A phenylacetaldoxime that has formula C8H9NO." []
synonym: "(1E)-phenylethanal oxime" RELATED [IUPAC:]
synonym: "(1E)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C\\Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:47791

[Term]
id: CHEBI:50700
name: 5-methylthiopentanaldoxime
def: "An aldoxime that has formula C6H13NOS." []
synonym: "5-(methylsulfanyl)pentanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KNFFJJFEYQLINT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50701
name: 6-methylthiohexanaldoxime
def: "An aldoxime that has formula C7H15NOS." []
synonym: "6-(methylsulfanyl)hexanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKKDZUZMZMLOGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50702
name: 7-methylthioheptanaldoxime
def: "An aldoxime that has formula C8H17NOS." []
synonym: "7-(methylsulfanyl)heptanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLTRNSKZFVUNLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50703
name: 8-methylthiooctanaldoxime
def: "An aldoxime that has formula C9H19NOS." []
synonym: "8-(methylsulfanyl)octanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKNUDVRSFJJTNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50704
name: 9-methylthiononanaldoxime
def: "An aldoxime that has formula C10H21NOS." []
synonym: "9-(methylsulfanyl)nonanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AOYJXBVIPWAMOG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50705
name: 4-methylthiobutanaldoxime
def: "An aldoxime that has formula C5H11NOS." []
synonym: "4-(methylsulfanyl)butanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNYWTMVKWUGHCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50706
name: 3-methylthiopropanaldoxime
def: "An aldoxime that has formula C4H9NOS." []
synonym: "3-(methylsulfanyl)propanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVONYXQHMDPJKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:50716
name: 2-methylthioethanaldoxime
def: "An aldoxime that has formula C3H7NOS." []
synonym: "(methylsulfanyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:]
synonym: "2-(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:]
synonym: "(methylsulfanyl)ethanal oxime" RELATED [IUPAC:]
synonym: "C3H7NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CSC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGVHWUQIIQHFCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:59012
name: butyraldoxime
def: "An aldoxime derived from n-butanal." []
synonym: "Butyraldehyde oxime" RELATED [ChemIDplus:]
synonym: "n-Butyraldehyde oxime" RELATED [ChemIDplus:]
synonym: "butanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-CH3(CH2)2CH=NOH" RELATED [NIST Chemistry WebBook:]
synonym: "n-Butyraldoxime" RELATED [ChEBI:]
synonym: "Butanal oxime" RELATED [ChemIDplus:]
synonym: "(1E)-Butanal oxime" RELATED [NIST Chemistry WebBook:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGGVGTQEGGOZRN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22307

[Term]
id: CHEBI:27872
name: D-Glucose oxime
alt_id: CHEBI:4172
alt_id: CHEBI:21007
is_a: CHEBI:25750

[Term]
id: CHEBI:24983
name: ketoxime
def: "Oximes of ketones R2C=NOH (where R =/= H)." []
synonym: "ketoximes" RELATED [ChEBI:]
synonym: "ketoximes" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketoxime" EXACT [IUPAC:]
synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25750

[Term]
id: CHEBI:15349
name: acetone oxime
alt_id: CHEBI:13710
alt_id: CHEBI:22183
alt_id: CHEBI:2400
def: "A ketoxime that has formula C3H7NO." []
synonym: "propan-2-one oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetone oxime" EXACT [KEGG COMPOUND:]
synonym: "Acetoxime" RELATED [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXAJQJMDEXJWFB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983

[Term]
id: CHEBI:15730
name: pyruvic oxime
alt_id: CHEBI:8686
alt_id: CHEBI:26464
alt_id: CHEBI:14988
def: "An oxime obtained via formal condensation of pyruvic acid with hydroxylamine." []
synonym: "2-(hydroxyimino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oximinopropanoic acid" RELATED [ChemIDplus:]
synonym: "pyruvatoxime" RELATED [ChemIDplus:]
synonym: "Pyruvate oxime" RELATED [KEGG COMPOUND:]
synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=NO)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MVGBKLTYYAYYGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983
relationship: is_conjugate_acid_of CHEBI:57487

[Term]
id: CHEBI:38469
name: 3-(methylsulfanyl)butan-2-one oxime
def: "A ketoxime that has formula C5H11NOS." []
synonym: "3-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Methylthio)butan-2-one oxime" RELATED [ChemIDplus:]
synonym: "C5H11NOS" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)C(C)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WDQAHRJGGIAFLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24983

[Term]
id: CHEBI:25698
name: ether
def: "A compound ROR (where R is not H)." []
synonym: "ether" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethers" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethers" RELATED [ChEBI:]
synonym: "[*]O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:28887
name: dimethyl ether
alt_id: CHEBI:23799
alt_id: CHEBI:6844
def: "An ether that has formula C2H6O." []
synonym: "dimethyl oxide" RELATED [ChemIDplus:]
synonym: "(CH3)2O" RELATED [NIST Chemistry WebBook:]
synonym: "oxybismethane" RELATED [ChemIDplus:]
synonym: "methoxymethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl ether" RELATED [ChemIDplus:]
synonym: "CH3-O-CH3" RELATED [IUPAC:]
synonym: "Methoxymethane" RELATED [KEGG COMPOUND:]
synonym: "Dimethyl ether" EXACT [KEGG COMPOUND:]
synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O/c1-3-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:46973
name: oxybis(methylene) group
synonym: "oxybis(methylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-O-CH2-" RELATED [IUPAC:]
synonym: "C2H4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:35702
name: diethyl ether
alt_id: CHEBI:31565
alt_id: CHEBI:23991
def: "An ether that has formula C4H10O." []
synonym: "Diethylaether" RELATED [ChEBI:]
synonym: "Aether" RELATED [ChEBI:]
synonym: "aether pro narcosi" RELATED [ChEBI:]
synonym: "Pronarcol" RELATED [NIST Chemistry WebBook:]
synonym: "Anesthetic ether" RELATED [KEGG COMPOUND:]
synonym: "Diethyl ether" EXACT [KEGG COMPOUND:]
synonym: "Ether" RELATED [KEGG COMPOUND:]
synonym: "1,1'-oxybisethane" RELATED [ChemIDplus:]
synonym: "ethoxyethane" RELATED [ChemIDplus:]
synonym: "diethyl oxide" RELATED [ChemIDplus:]
synonym: "3-oxapentane" RELATED [ChemIDplus:]
synonym: "ethyl ether" RELATED [ChemIDplus:]
synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "aether" RELATED [NIST Chemistry WebBook:]
synonym: "ethyl oxide" RELATED [ChemIDplus:]
synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:24353
name: glycerol ether
is_a: CHEBI:25698

[Term]
id: CHEBI:52575
name: alkylglycerol
def: "A glycerol compound having at least one alkyl substituent on oxygen." []
synonym: "alkylglycerols" RELATED [ChEBI:]
synonym: "O-alkylglycerol" RELATED [ChEBI:]
synonym: "O-alkylglycerols" RELATED [ChEBI:]
is_a: CHEBI:24353

[Term]
id: CHEBI:34117
name: batilol
def: "An alkylglycerol that has formula C21H44O3." []
synonym: "batilol" RELATED INN [ChemIDplus:]
synonym: "Batyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "3-(octadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerol octadecyl ether" RELATED [KEGG COMPOUND:]
synonym: "batilolum" RELATED INN [ChemIDplus:]
synonym: "C18:0 Glyceryl 1-ethe" RELATED [ChemIDplus:]
synonym: "Stearyl monoglyceride" RELATED [ChemIDplus:]
synonym: "Glycerine 1-monostearyl ether" RELATED [ChemIDplus:]
synonym: "1-O-Octadecylglycerol" RELATED [KEGG COMPOUND:]
synonym: "Monooctadecyl ether of glycerol" RELATED [ChemIDplus:]
synonym: "C21H44O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGBUMNBNEWYMNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52575

[Term]
id: CHEBI:27642
name: methyl tert-butyl ether
alt_id: CHEBI:59027
alt_id: CHEBI:6860
alt_id: CHEBI:25261
def: "An ether compound having methyl and tert-butyl as the two alkyl components." []
synonym: "MTBE" RELATED [ChEBI:]
synonym: "t-Butyl methyl ether" RELATED [ChemIDplus:]
synonym: "Methyl t-butyl ether" RELATED [ChemIDplus:]
synonym: "2-Methoxy-2-methylpropane" RELATED [ChemIDplus:]
synonym: "tert-C4H9OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "tert-butyl methyl ether" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 1,1-dimethylethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl tertiary-butyl ether" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-methoxypropane" RELATED [ChemIDplus:]
synonym: "Methyl tert-butyl ether" EXACT [KEGG COMPOUND:]
synonym: "tert-Butyl methyl ether" RELATED [KEGG COMPOUND:]
synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BZLVMXJERCGZMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:35618
name: aromatic ether
is_a: CHEBI:25698

[Term]
id: CHEBI:35616
name: trans-anethole
def: "An aromatic ether that has formula C10H12O." []
synonym: "(E)-1-Methoxy-4-(1-propenyl)benzene" RELATED [ChemIDplus:]
synonym: "trans-p-Methoxy-beta-methylstyrene" RELATED [ChemIDplus:]
synonym: "(E)-1-(4-Methoxyphenyl)propene" RELATED [ChemIDplus:]
synonym: "(E)-Anethole" RELATED [ChemIDplus:]
synonym: "trans-4-(1-Propenyl)anisole" RELATED [ChemIDplus:]
synonym: "1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-p-Propenylanisole" RELATED [ChemIDplus:]
synonym: "Anethole" RELATED [ChemIDplus:]
synonym: "C10H12O" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(cc1)\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUVINXPYWBROJD-ONEGZZNKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:39272
name: diphenoxybenzene
synonym: "diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-[phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:39274
name: 1,2-diphenoxybenzene
def: "A diphenoxybenzene that has formula C18H14O2." []
synonym: "1,1'-[1,2-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FIPTYOFKSOWKTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:39272

[Term]
id: CHEBI:51683
name: methoxybenzene
def: "Compounds containing a benzene skeleton substituted with one or more methoxy groups." []
synonym: "methoxybenzenes" RELATED [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:51681
name: dimethoxybenzene
def: "Compounds containing a benzene skeleton substituted with two methoxy groups." []
synonym: "dimethoxybenzenes" RELATED [ChEBI:]
is_a: CHEBI:51683

[Term]
id: CHEBI:31036
name: 4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene
def: "A dimethoxybenzene that has formula C13H16O3." []
synonym: "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene" RELATED [KEGG COMPOUND:]
synonym: "1,2-dimethoxy-4-[2-(prop-2-en-1-yloxy)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(\\C=C\\OCC=C)cc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLOQMOYWWWKULV-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51681

[Term]
id: CHEBI:59114
name: veratrole
def: "ortho-Dimethoxylated benzene." []
synonym: "2-Methoxyanisole" RELATED [ChemIDplus:]
synonym: "Catechol dimethyl ether" RELATED [ChemIDplus:]
synonym: "o-Dimethoxybenzene" RELATED [ChEBI:]
synonym: "2-Dimethoxybenzol" RELATED [ChemIDplus:]
synonym: "O,O-Dimethyl catechol" RELATED [ChemIDplus:]
synonym: "Pyrocatechol dimethyl ether" RELATED [ChemIDplus:]
synonym: "Methyl guaiacol" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABDKAPXRBAPSQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51681

[Term]
id: CHEBI:59113
name: 3-heptadecylveratrole
def: "Veratrole substituted at position 3 with a heptadecyl group." []
synonym: "HDV" RELATED [ChEBI:]
synonym: "3-n-heptadecylveratrole" RELATED [ChEBI:]
synonym: "1-heptadecyl-2,3-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H44O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(26-2)25(23)27-3/h19,21-22H,4-18,20H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKIPZQOCJIZIPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51681

[Term]
id: CHEBI:31038
name: 1,3,5-trimethoxybenzene
def: "Benzene in which the hydrogens at positions 1, 3, and 5 are substituted by methoxy groups." []
synonym: "sym-trimethoxybenzene" RELATED [ChemIDplus:]
synonym: "phloroglucinol trimethyl ether" RELATED [ChemIDplus:]
synonym: "1,3,5-trimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(OC)cc(OC)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LKUDPHPHKOZXCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51683

[Term]
id: CHEBI:61022
name: naproxol
def: "An aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl." []
synonym: "(2S)-2-(6-methoxy-2-naphthyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(S)-6-methoxy-beta-methyl-2-naphthaleneethanol" RELATED [ChemIDplus:]
synonym: "(-)-6-methoxy-beta-methyl-2-naphthaleneethanol" RELATED [ChemIDplus:]
synonym: "(-)-2-(6-methoxy-2-naphthyl)-1-propanol" RELATED [ChemIDplus:]
synonym: "naproxol" RELATED INN [KEGG DRUG:]
synonym: "(S)-(-)-2-(6-methoxy-2-naphthyl)-1-propanol" RELATED [ChemIDplus:]
synonym: "C14H16O2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2cc(ccc2c1)[C@H](C)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTRANDSQVZFZDG-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:35751
name: fatty ether
is_a: CHEBI:25698

[Term]
id: CHEBI:36816
name: oxime O-ether
def: "O-organyl oximes R2C=NOR' (R' =/= H)." []
synonym: "oxime O-ethers" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-substituted oximes" RELATED [ChEBI:]
synonym: "oxime O-ether" EXACT [IUPAC:]
synonym: "oxime O-ethers" RELATED [ChEBI:]
synonym: "[*]O\\N=C(/[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:52478
name: phenyl acetimidate
def: "An oxime O-ether that has formula C8H9NO." []
synonym: "acetimidic acid phenyl ether" RELATED [ChEBI:]
synonym: "phenyl ethanimidoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=N)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQAOAEZHNFTLFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36816

[Term]
id: CHEBI:39258
name: diphenyl ether
def: "An ether that has formula C12H10O." []
synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenyloxid" RELATED [ChEBI:]
synonym: "Diphenylether" RELATED [ChEBI:]
synonym: "oxybisbenzene" RELATED [ChemIDplus:]
synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-oxybis(benzene)" RELATED [ChemIDplus:]
synonym: "phenyl ether" RELATED [ChemIDplus:]
synonym: "diphenyl oxide" RELATED [ChemIDplus:]
synonym: "1,1'-oxybisbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "diphenyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Diphenylaether" RELATED [ChEBI:]
synonym: "C12H10O" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=USIUVYZYUHIAEV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:46774
name: polyether
is_a: CHEBI:25698

[Term]
id: CHEBI:39576
name: 3,6,9,12,15,18-hexaoxaicosane
def: "A polyether that has formula C14H30O6." []
synonym: "3,6,9,12,15,18-hexaoxaeicosane" RELATED [ChemIDplus:]
synonym: "3,6,9,12,15,18-HEXAOXAICOSANE" EXACT [PDBeChem:]
synonym: "3,6,9,12,15,18-hexaoxaicosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H30O6" RELATED FORMULA [ChEBI:]
synonym: "CCOCCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXFAFGFZFQHRLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:44751
name: 3,6,9,12,15-pentaoxaheptadecane
def: "A polyether that has formula C12H26O5." []
synonym: "3,6,9,12,15-PENTAOXAHEPTADECANE" EXACT [PDBeChem:]
synonym: "3,6,9,12,15-pentaoxaheptadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(2-(2-ethoxyethoxy)ethyl) ether" RELATED [ChemIDplus:]
synonym: "C12H26O5" RELATED FORMULA [ChEBI:]
synonym: "CCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYDWALOBQJFOMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:44842
name: triglyme
def: "A polyether that has formula C8H18O4." []
synonym: "2,5,8,11-tetraoxadodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyme 4" RELATED [ChemIDplus:]
synonym: "1,2-bis(2-methoxyethoxy)ethane" RELATED [ChemIDplus:]
synonym: "dimethyl ether of triethylene glycol" RELATED [NIST Chemistry WebBook:]
synonym: "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" RELATED [IUPAC:]
synonym: "Triglyme" EXACT [ChemIDplus:]
synonym: "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" RELATED [PDBeChem:]
synonym: "C8H18O4" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFNKIDBQEZZDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:44934
name: pentaglyme
def: "A polyether that has formula C12H26O6." []
synonym: "2,5,8,11,14,17-hexaoxaoctadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaethyleneglycol dimethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" RELATED [PDBeChem:]
synonym: "C12H26O6" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMDPGPKXQDIQQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:46784
name: diglyme
def: "A polyether that has formula C6H14O3." []
synonym: "Diglyme" EXACT [ChemIDplus:]
synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(2-methoxyethyl) ether" RELATED [ChemIDplus:]
synonym: "di(2-methoxyethyl) ether" RELATED [NIST Chemistry WebBook:]
synonym: "diethylene glycol dimethyl ether" RELATED [ChemIDplus:]
synonym: "2,2'-oxybis(1-methoxyethane)" RELATED [ChEBI:]
synonym: "2,2'-oxybis[1-(methyloxy)ethane]" RELATED [ChEBI:]
synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" RELATED [IUPAC:]
synonym: "2,5,8-trioxanonane" RELATED [NIST Chemistry WebBook:]
synonym: "C6H14O3" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:46785
name: tetraglyme
def: "A polyether that has formula C10H22O5." []
synonym: "Tetraglyme" EXACT [ChemIDplus:]
synonym: "bis[2-(2-methoxyethoxy)ethyl] ether" RELATED [NIST Chemistry WebBook:]
synonym: "dimethoxytetraethylene glycol" RELATED [ChemIDplus:]
synonym: "tetraethylene glycol dimethyl ether" RELATED [ChemIDplus:]
synonym: "2,5,8,11,14-pentaoxapentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3O[CH2CH2O]4CH3" RELATED [NIST Chemistry WebBook:]
synonym: "Glyme 5" RELATED [ChemIDplus:]
synonym: "C10H22O5" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUHZGEOKBKGPSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:43542
name: O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol)
def: "A polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups." []
synonym: "(6S,9R,12R,15R,18S,21S,24R,27R,31S)-6,9,12,15,18,21,24,27-octamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H63NO10" RELATED FORMULA [ChEBI:]
synonym: "COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ICCXIDTYQFYPNV-UCPYNOCCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46774

[Term]
id: CHEBI:46786
name: diether
def: "Organic compounds having two ether functional groups." []
synonym: "diether" EXACT [ChEBI:]
synonym: "diethers" RELATED [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:42263
name: 1,2-dimethoxyethane
def: "A diether that has formula C4H10O2." []
synonym: "dme" RELATED [IUPAC:]
synonym: "Dimethyl Cellosolve" RELATED [ChemIDplus:]
synonym: "1,2-Dimethoxyethan" RELATED [ChEBI:]
synonym: "1,2-dimethoxyethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3OCH2CH2OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "1,2-DIMETHOXYETHANE" EXACT [PDBeChem:]
synonym: "monoglyme" RELATED [NIST Chemistry WebBook:]
synonym: "DME" RELATED [NIST Chemistry WebBook:]
synonym: "Ethylenglycoldimethylether" RELATED [ChEBI:]
synonym: "ethylene glycol dimethyl ether" RELATED [NIST Chemistry WebBook:]
synonym: "2,5-dioxahexane" RELATED [ChemIDplus:]
synonym: "Egdme" RELATED [ChemIDplus:]
synonym: "Ethylenglykoldimethylether" RELATED [ChEBI:]
synonym: "alpha,beta-dimethoxyethane" RELATED [NIST Chemistry WebBook:]
synonym: "glyme" RELATED [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "COCCOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46786

[Term]
id: CHEBI:59769
name: acetal
def: "A compound having the structure RR'C(OR'')(OR''') (R'', R''' =/= H) and thus diethers of geminal diols. Originally, the term was confined by IUPAC to derivatives of aldehydes  (R = H), but it now applies equally to derivatives of ketones  (neither R nor R' = H ). Mixed acetals have R'' and R''' groups which differ." []
synonym: "acetals" RELATED [ChEBI:]
is_a: CHEBI:46786

[Term]
id: CHEBI:59770
name: cyclic acetal
def: "An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring." []
synonym: "cyclic acetals" RELATED [ChEBI:]
is_a: CHEBI:59769

[Term]
id: CHEBI:59777
name: ketal
def: "An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals." []
synonym: "ketals" RELATED [ChEBI:]
is_a: CHEBI:59769

[Term]
id: CHEBI:59779
name: cyclic ketal
def: "A ketal in the molecule of which the ketal carbon and one or both oxygen atoms thereon are members of a ring." []
synonym: "cyclic ketals" RELATED [ChEBI:]
is_a: CHEBI:59777

[Term]
id: CHEBI:47985
name: enol ether
def: "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage." []
synonym: "enol ether" EXACT [ChEBI:]
synonym: "enol ethers" RELATED [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:47986
name: silyl enol ether
def: "Enol ethers ROR' where R' has the structure SiR''R'''R''''." []
synonym: "silyl enol ether" EXACT [ChEBI:]
synonym: "silyl enol ethers" RELATED [ChEBI:]
synonym: "[*][Si]([*])([*])O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:47985

[Term]
id: CHEBI:47988
name: silyl ether
def: "Ethers ROR' where R' has the structure SiR''R'''R''''." []
synonym: "silyl ether" EXACT [ChEBI:]
synonym: "silyl ethers" RELATED [ChEBI:]
synonym: "[*][Si]([*])([*])O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:52479
name: imidate
def: "A compound with the general formula R'-N=C(OR)R'' where R is organyl and R' and R'' can be organyl or H." []
synonym: "imidates" RELATED [ChEBI:]
synonym: "imino ether" RELATED [ChEBI:]
synonym: "[*]O\\C([*])=N\\[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:52480
name: sulfonylimidate
def: "A compound of the general formula R'-N=C(OR)SO2R''." []
synonym: "sulfonylimidates" RELATED [ChEBI:]
synonym: "[*]O\\C(S([*])(=O)=O)=N/[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:52479

[Term]
id: CHEBI:52481
name: phenyl methylsulfonylmethanimidate
def: "A sulfonylimidate that has formula C8H9NO3S." []
synonym: "1-(methylsulfonyl)-1-phenoxymethanimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)C(=N)Oc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3S/c1-13(10,11)8(9)12-7-5-3-2-4-6-7/h2-6,9H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZZRZVZUZXLYKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:52480

[Term]
id: CHEBI:53192
name: N-sulfonylimidate
def: "A compound of the general formula RSO2-N=C(OR1)R2 where R, R1 and R2 can be H or organyl." []
synonym: "N-sulfonylimidates" RELATED [ChEBI:]
synonym: "[*]S(=O)(=O)\\N=C(\\[*])O[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:52479

[Term]
id: CHEBI:53193
name: phenyl N-(methylsulfonyl)imidoformate
def: "An N-sulfonylimidate compound having S-methyl and O-phenyl substituents." []
synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(Oc1ccccc1)=N/S(C)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3S/c1-13(10,11)9-7-12-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+" RELATED InChI [ChEBI:]
synonym: "InChIKey=BNTUIBWFGLKYBD-VQHVLOKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53192

[Term]
id: CHEBI:53223
name: poly(ether) macromolecule
def: "A macromolecule composed of units connected by ether (-O-) linkages." []
synonym: "polyether" RELATED [ChEBI:]
synonym: "poly(ether)s" RELATED [SUBMITTER:]
synonym: "poly(ether)" RELATED [ChEBI:]
synonym: "polyethers" RELATED [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:25698

[Term]
id: CHEBI:53252
name: poly(vinyl methyl ether) macromolecule
def: "A macromolecule composed of repeating methoxyethyl groups." []
synonym: "Methyl vinyl ether polymer" RELATED [ChemIDplus:]
synonym: "Poly(vinyl methyl ether)" RELATED [ChemIDplus:]
synonym: "polyvinylmethylether" RELATED [SUBMITTER:]
synonym: "poly(vinylmethylether)" RELATED [SUBMITTER:]
synonym: "poly(vinyl methyl ether)" RELATED [ChEBI:]
synonym: "PVME" RELATED [SUBMITTER:]
synonym: "Methyl vinyl ether homopolymer" RELATED [ChemIDplus:]
synonym: "Poly(methyl vinyl ether)" RELATED [ChemIDplus:]
synonym: "poly(1-methoxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinyl methyl ether polymer" RELATED [ChemIDplus:]
synonym: "Polyvinyl methyl ether" RELATED [ChemIDplus:]
synonym: "(C3H6O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242
is_a: CHEBI:53223

[Term]
id: CHEBI:61608
name: poly(vinyl methyl ether) polymer
def: "A poly(ether) polymer, composed of poly(vinyl methyl ether) macromolecules." []
synonym: "Polyvinyl methyl ether" RELATED [ChEBI:]
synonym: "Vinyl methyl ether polymer" RELATED [ChEBI:]
synonym: "Methyl vinyl ether homopolymer" RELATED [ChEBI:]
synonym: "poly(vinyl methyl ether)" RELATED [ChEBI:]
synonym: "PVME" RELATED [ChEBI:]
synonym: "polyvinylmethylether" RELATED [ChEBI:]
synonym: "poly(vinylmethylether)" RELATED [ChEBI:]
synonym: "Poly(vinyl methyl ether)" RELATED [ChEBI:]
synonym: "Poly(methyl vinyl ether)" RELATED [ChEBI:]
synonym: "Methyl vinyl ether polymer" RELATED [ChEBI:]
is_a: CHEBI:60550
is_a: CHEBI:61614

[Term]
id: CHEBI:53370
name: poly[4-(4-benzoylphenoxy)phenol] macromolecule
def: "A macromolecule composed of 4-(4-benzoylphenoxy)phenol units." []
synonym: "poly[4-(4-benzoylphenoxy)phenol]" RELATED [ChEBI:]
synonym: "poly(ether ether ketone)" RELATED [SUBMITTER:]
synonym: "PEEK" RELATED [SUBMITTER:]
synonym: "poly ether ether ketone" RELATED [SUBMITTER:]
synonym: "poly(oxy-1,4-phenylenemethylene-1,4-phenylenecarbonyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyether ether ketone" RELATED [SUBMITTER:]
synonym: "(C21H18O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:61619
name: poly[4-(4-benzoylphenoxy)phenol] polymer
def: "A poly(ether) polymer, composed of poly[4-(4-benzoylphenoxy)phenol] macromolecules." []
synonym: "poly[4-(4-benzoylphenoxy)phenol]" RELATED [ChEBI:]
synonym: "poly(ether ether ketone)" RELATED [ChEBI:]
synonym: "PEEK" RELATED [ChEBI:]
synonym: "polyether ether ketone" RELATED [ChEBI:]
synonym: "poly ether ether ketone" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:53372
name: poly(galactose) macromolecule
def: "A macromolecule composed of repeating 1,6-linked hexane-1,2,3,4,5,6-hexol units." []
synonym: "polygalactose" RELATED [SUBMITTER:]
synonym: "poly(galactose)" RELATED [ChEBI:]
synonym: "(C6H12O6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223
is_a: CHEBI:37997

[Term]
id: CHEBI:60551
name: poly(galactose) polymer
def: "A polyether homopolymer, composed of poly(galactose) macromolecules." []
synonym: "polygalactose" RELATED [ChEBI:]
synonym: "poly(galactose)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60550

[Term]
id: CHEBI:53380
name: polyglycidol macromolecule
def: "A macromolecule composed of repeating propane-1,2-diol units." []
synonym: "PGLD" RELATED [SUBMITTER:]
synonym: "polyglycidol" RELATED [ChEBI:]
synonym: "poly{[1-(hydroxymethyl)ethylene]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxiranemethanol homopolymer" RELATED [ChemIDplus:]
synonym: "poly(glycidol)" RELATED [SUBMITTER:]
synonym: "Polyglycidol" RELATED [ChemIDplus:]
synonym: "(C3H6O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:61617
name: polyglycidol polymer
def: "A poly(ether) polymer, composed of polyglycidol macromolecules." []
synonym: "polyglycidol" RELATED [ChEBI:]
synonym: "PGLD" RELATED [ChEBI:]
synonym: "Oxiranemethanol homopolymer" RELATED [ChEBI:]
synonym: "poly(glycidol)" RELATED [ChEBI:]
synonym: "Polyglycidol" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:53543
name: poly(p-dioxane) macromolecule
def: "A macromolecule composed of repeating 2-ethoxyethanol units." []
synonym: "poly(p-dioxane)" RELATED [ChEBI:]
synonym: "poly(1,4-dioxane)" RELATED [ChEBI:]
synonym: "poly(oxyethyleneoxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PPD" RELATED [SUBMITTER:]
synonym: "(C4H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:61605
name: poly(p-dioxane) polymer
def: "A poly(ether) polymer, composed of poly(p-dioxane) macromolecules." []
synonym: "poly(1,4-dioxane)" RELATED [ChEBI:]
synonym: "poly(p-dioxane)" RELATED [ChEBI:]
synonym: "PPD" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:53544
name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] macromolecule
def: "A macromolecule composed of repeating 5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid units." []
synonym: "poly[oxy(2-sulfo-1,4-phenylene)oxy-1,4-phenylenecarbonyl-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfonated poly(ether-ether-ketone)s" RELATED [SUBMITTER:]
synonym: "poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]" RELATED [ChEBI:]
synonym: "SPEEK" RELATED [SUBMITTER:]
synonym: "(C19H12O6S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:61604
name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] polymer
def: "A poly(ether) polymer, composed of poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] macromolecules." []
synonym: "poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]" RELATED [ChEBI:]
synonym: "SPEEK" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:53536
name: poly(alkylene oxide) macromolecule
def: "A macromolecule composed of repeating oxyalkylene units." []
synonym: "poly(alkylene oxide)" RELATED [ChEBI:]
synonym: "polyalkylene oxide" RELATED [SUBMITTER:]
synonym: "polyalkylene oxides" RELATED [SUBMITTER:]
synonym: "poly(alkylene oxide)s" RELATED [SUBMITTER:]
is_a: CHEBI:53223

[Term]
id: CHEBI:53450
name: poly(butylene oxide) macromolecule
def: "A macromolecule composed of repeating oxybutylene units." []
synonym: "Poly(tetramethylene oxide)" RELATED [ChemIDplus:]
synonym: "PBO" RELATED [SUBMITTER:]
synonym: "Poly(tetramethylene glycol)" RELATED [ChemIDplus:]
synonym: "Polytetramethylene glycol" RELATED [ChemIDplus:]
synonym: "poly(butylene oxide)" RELATED [ChEBI:]
synonym: "Poly(oxy-1,4-butylene) glycol" RELATED [ChemIDplus:]
synonym: "Poly(oxybutylene) glycol" RELATED [ChemIDplus:]
synonym: "Poly(tetramethylene ether)" RELATED [ChemIDplus:]
synonym: "polytetrahydrofuran" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-hydro-omega-hydroxypoly(butane-1,4-diyloxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poly(oxytetramethylene)" RELATED [ChemIDplus:]
synonym: "Polybutylene glycol" RELATED [ChemIDplus:]
synonym: "(C4H8O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53536

[Term]
id: CHEBI:61603
name: poly(butylene oxide) polymer
def: "A poly(alkylene oxide) polymer, composed of poly(butylene oxide) macromolecules." []
synonym: "Poly(tetramethylene glycol)" RELATED [ChEBI:]
synonym: "Polybutylene glycol" RELATED [ChEBI:]
synonym: "Poly(oxybutylene) glycol" RELATED [ChEBI:]
synonym: "PBO" RELATED [ChEBI:]
synonym: "poly(butylene oxide)" RELATED [ChEBI:]
synonym: "Poly(tetramethylene ether)" RELATED [ChEBI:]
synonym: "Polytetramethylene glycol" RELATED [ChEBI:]
synonym: "Poly(tetramethylene oxide)" RELATED [ChEBI:]
synonym: "Poly(oxy-1,4-butylene) glycol" RELATED [ChEBI:]
synonym: "Poly(oxytetramethylene)" RELATED [ChEBI:]
synonym: "polytetrahydrofuran" RELATED [ChEBI:]
is_a: CHEBI:61503

[Term]
id: CHEBI:53421
name: poly(oxymethylene) macromolecule
def: "A poly(alkylene oxide) macromolecule, composed of repeating methyleneoxy units." []
synonym: "polyoxymethylene" RELATED [SUBMITTER:]
synonym: "poly(oxymethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formaldehyde polymer" RELATED [ChemIDplus:]
synonym: "Poly-s-trioxane" RELATED [ChemIDplus:]
synonym: "poly(oxymethylene)s" RELATED [SUBMITTER:]
synonym: "Polyformaldehyde" RELATED [ChemIDplus:]
synonym: "Polytrioxane" RELATED [ChemIDplus:]
synonym: "poly(oxymethylene)" RELATED [ChEBI:]
synonym: "polyoxymethylenes" RELATED [SUBMITTER:]
synonym: "(CH2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53536

[Term]
id: CHEBI:31962
name: paraformaldehyde macromolecule
def: "A macromolecule composed of repeating methyleneoxy units arising from polymerisation of formaldehyde." []
synonym: "polyformaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paraform" RELATED [ChemIDplus:]
synonym: "Polyoxymethylene" RELATED [ChemIDplus:]
synonym: "Polyoxymethylene glycol" RELATED [ChemIDplus:]
synonym: "Paraformic aldehyde" RELATED [ChemIDplus:]
synonym: "Polyformaldehyde" RELATED [ChemIDplus:]
synonym: "Paraformaldehyde" RELATED [KEGG COMPOUND:]
synonym: "(CH2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53421

[Term]
id: CHEBI:61538
name: paraformaldehyde polymer
def: "A poly(oxymethylene) polymer, composed of paraformaldehyde macromolecules." []
synonym: "Paraformic aldehyde" RELATED [ChEBI:]
synonym: "Paraform" RELATED [ChEBI:]
synonym: "Polyoxymethylene" RELATED [ChEBI:]
synonym: "Paraformaldehyde" RELATED [ChEBI:]
synonym: "Polyoxymethylene glycol" RELATED [ChEBI:]
synonym: "Polyformaldehyde" RELATED [ChEBI:]
is_a: CHEBI:61536

[Term]
id: CHEBI:61536
name: poly(oxymethylene) polymer
def: "A poly(alkylene oxide) polymer, composed of poly(oxymethylene) macrmolecules." []
synonym: "poly(oxymethylene)s" RELATED [ChEBI:]
synonym: "Formaldehyde polymer" RELATED [ChEBI:]
synonym: "polyoxymethylene" RELATED [ChEBI:]
synonym: "Poly-s-trioxane" RELATED [ChEBI:]
synonym: "Polytrioxane" RELATED [ChEBI:]
synonym: "polyoxymethylenes" RELATED [ChEBI:]
synonym: "poly(oxymethylene)" RELATED [ChEBI:]
synonym: "Polyformaldehyde" RELATED [ChEBI:]
is_a: CHEBI:61503

[Term]
id: CHEBI:53630
name: poly(phenylene oxide) macromolecule
def: "A macromolecule composed of repeating substituted or un-substituted phenyleneoxy units." []
synonym: "poly(phenylene glycol)" RELATED [SUBMITTER:]
synonym: "poly(phenylene oxide)" RELATED [ChEBI:]
synonym: "poly(phenylene glycol)s" RELATED [SUBMITTER:]
synonym: "poly(oxy phenylene)s" RELATED [SUBMITTER:]
synonym: "poly(phenylene oxide)s" RELATED [SUBMITTER:]
synonym: "poly(oxy phenylene)" RELATED [SUBMITTER:]
synonym: "poly(oxyphenylene)s" RELATED [SUBMITTER:]
synonym: "poly(oxyphenylene)" RELATED [SUBMITTER:]
is_a: CHEBI:53536

[Term]
id: CHEBI:53631
name: poly(1,4-phenylene oxide) macromolecule
def: "A macromolecule composed of repeating 1,4-oxyphenylene units." []
synonym: "poly(1,4-phenyleneoxide)" RELATED [SUBMITTER:]
synonym: "poly(oxy-1,4-phenylene)" RELATED [SUBMITTER:]
synonym: "Poly(oxyphenylene)" RELATED [ChemIDplus:]
synonym: "poly(phenylene oxide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1,4-phenylene oxide)" RELATED [ChEBI:]
synonym: "poly(oxy-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[oxy(1,4-phenylene)]" RELATED [SUBMITTER:]
synonym: "Polyphenylene oxide" RELATED [ChemIDplus:]
synonym: "poly(1,4-phenylene oxide)" RELATED [SUBMITTER:]
synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53630

[Term]
id: CHEBI:61535
name: poly(1,4-phenylene oxide) polymer
def: "A poly(phenylene oxide) polymer, composed of poly(1,4-phenylene oxide) macromolecules." []
synonym: "poly(oxy-1,4-phenylene)" RELATED [ChEBI:]
synonym: "Polyphenylene oxide" RELATED [ChEBI:]
synonym: "poly(1,4-phenylene oxide)" RELATED [ChEBI:]
synonym: "Poly(oxyphenylene)" RELATED [ChEBI:]
synonym: "poly(1,4-phenyleneoxide)" RELATED [ChEBI:]
synonym: "poly[oxy(1,4-phenylene)]" RELATED [ChEBI:]
is_a: CHEBI:61504

[Term]
id: CHEBI:53632
name: poly(2,6-dimethyl-1,4-phenylene oxide) macromolecule
def: "A macromolecule composed of repeating 2,6-dimethyl-1,4-phenyleneoxy units." []
synonym: "poly[oxy(2,6-dimethyl-1,4-phenylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2,6-dimethyl-1,4-phenylene oxide)" RELATED [ChEBI:]
synonym: "(C8H8O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53630

[Term]
id: CHEBI:61532
name: poly(2,6-dimethyl-1,4-phenylene oxide) polymer
def: "A poly(phenylene oxide) polymer, composed of poly(2,6-dimethyl-1,4-phenylene oxide) macromolecules." []
synonym: "poly(2,6-dimethyl-1,4-phenylene oxide)" RELATED [ChEBI:]
is_a: CHEBI:61504

[Term]
id: CHEBI:61504
name: poly(phenylene oxide) polymer
def: "A poly(alkylene oxide) polymer, composed of poly(phenylene oxide) macromolecules." []
synonym: "poly(phenylene glycol)s" RELATED [ChEBI:]
synonym: "poly(phenylene oxide)s" RELATED [ChEBI:]
synonym: "poly(phenylene oxide)" RELATED [ChEBI:]
synonym: "poly(oxy phenylene)s" RELATED [ChEBI:]
synonym: "poly(oxyphenylene)s" RELATED [ChEBI:]
synonym: "poly(oxy phenylene)" RELATED [ChEBI:]
synonym: "poly(phenylene glycol)" RELATED [ChEBI:]
synonym: "poly(oxyphenylene)" RELATED [ChEBI:]
is_a: CHEBI:61503

[Term]
id: CHEBI:61503
name: poly(alkylene oxide) polymer
def: "A poly(ether) polymer, composed of poly(alkylene oxide) macromolecules." []
synonym: "poly(alkylene oxide)" RELATED [ChEBI:]
synonym: "polyalkylene oxides" RELATED [ChEBI:]
synonym: "polyalkylene oxide" RELATED [ChEBI:]
synonym: "poly(alkylene oxide)s" RELATED [ChEBI:]
is_a: CHEBI:60550

[Term]
id: CHEBI:60550
name: poly(ether) polymer
def: "A polymer composed of poly(ether) macromolecules." []
synonym: "polyether" RELATED [ChEBI:]
synonym: "poly(ether)s" RELATED [ChEBI:]
synonym: "poly(ether)" RELATED [ChEBI:]
synonym: "polyethers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:63016
name: nonyl phenoxypolyethoxylethanol
def: "Poly(ether) macoromolecule comprising a branched nonyl group bonded to one of the ring positions in 2-[phenoxypoly(ethoxy)]ethanol. A commericially available detergent, it is used to help crystallise proteins and extract the cytoplasmic contents of cellular culture." []
synonym: "NP40" RELATED [SUBMITTER:]
synonym: "Tergitol NP40" RELATED [SUBMITTER:]
synonym: "Polyethylene glycol mono(branched p-nonylphenyl) ether" RELATED [ChemIDplus:]
synonym: "Tergitol-type NP-40" RELATED [ChEBI:]
synonym: "branched alpha-(4-nonylphenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [ChemIDplus:]
synonym: "Nonylphenol Ethoxylate" RELATED [SUBMITTER:]
synonym: "C9H13O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:53505
name: 2-methoxypropane
def: "An ether compound having methyl and isopropyl as the two alkyl groups." []
synonym: "Methyl isopropyl ether" RELATED [ChemIDplus:]
synonym: "Isopropyl methyl ether" RELATED [ChemIDplus:]
synonym: "i-C3H7OCH3" RELATED [NIST Chemistry WebBook:]
synonym: "2-methoxypropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "COC(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:59859
name: benzyl ether
def: "A compound of formula PhCH2OR (R =/= H)." []
synonym: "benzyl ethers" RELATED [ChEBI:]
synonym: "benzylic ether" RELATED [ChEBI:]
synonym: "benzylic ethers" RELATED [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:61362
name: cyclitol ether
def: "An ether in which the ethereal oxygen is derived from one of the hydroxy groups of a cyclitol." []
synonym: "cyclitol ethers" RELATED [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:26677
name: silicon molecular entity
synonym: "silicon molecular entities" RELATED [ChEBI:]
synonym: "silicon compounds" RELATED [ChEBI:]
synonym: "silicon molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33582

[Term]
id: CHEBI:37190
name: silicon coordination entity
synonym: "silicon coordination compounds" RELATED [ChEBI:]
synonym: "silicon coordination entity" EXACT [ChEBI:]
synonym: "silicon coordination entities" RELATED [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:26677

[Term]
id: CHEBI:37189
name: hexafluorosilicate(2-)
def: "A silicon coordination entity that has formula F6Si." []
synonym: "[SiF6](2-)" RELATED [MolBase:]
synonym: "hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluorosilicate(2-) ion" RELATED [ChemIDplus:]
synonym: "silicon hexafluoride ion" RELATED [ChemIDplus:]
synonym: "hexafluorosilicate" RELATED [ChemIDplus:]
synonym: "hexafluorosilicate(2-)" EXACT [ChemIDplus:]
synonym: "hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiF6(2-)" RELATED [IUPAC:]
synonym: "F6Si" RELATED FORMULA [ChEBI:]
synonym: "F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6Si/c1-7(2,3,4,5)6/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHORFAFFMDIQRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37190

[Term]
id: CHEBI:37192
name: lead hexafluorosilicate
def: "A silicon coordination entity that has formula F6PbSi." []
synonym: "lead silicon fluoride" RELATED [ChemIDplus:]
synonym: "lead(II) hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(2+) hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(II) fluorosilicate" RELATED [ChemIDplus:]
synonym: "lead hexafluorosilicate" EXACT [ChemIDplus:]
synonym: "lead(2+) hexafluorosilicate(2-)" RELATED [ChemIDplus:]
synonym: "lead fluorosilicate" RELATED [ChemIDplus:]
synonym: "lead(2+) hexafluorosilicate" RELATED [IUPAC:]
synonym: "Pb[SiF6]" RELATED [IUPAC:]
synonym: "[PbF6Si]" RELATED [MolBase:]
synonym: "F6PbSi" RELATED FORMULA [ChEBI:]
synonym: "[Pb++].F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AIEQFQFGMBAKSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37190

[Term]
id: CHEBI:37763
name: elemental silicon
is_a: CHEBI:26677

[Term]
id: CHEBI:30586
name: silicide(4-)
def: "An elemental silicon that has formula Si." []
synonym: "silicide(-IV)" RELATED [IUPAC:]
synonym: "Si(4-)" RELATED [IUPAC:]
synonym: "silicide" RELATED [IUPAC:]
synonym: "silicide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si-4]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=FVBUAEGBCNSCDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30590
name: disilicon
def: "An elemental silicon that has formula Si2." []
synonym: "Si2" RELATED [IUPAC:]
synonym: "Silicon dimer" RELATED [NIST Chemistry WebBook:]
synonym: "disilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si]#[Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTQGILPNLZZOJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30591
name: disilicon(1+)
def: "An elemental silicon that has formula Si2." []
synonym: "disilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2(+)" RELATED [IUPAC:]
synonym: "[Si2](+)" RELATED [ChEBI:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si]#[Si+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si2/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEMLCQNRJARANC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30592
name: disilicide(1-)
def: "An elemental silicon that has formula Si2." []
synonym: "Silicon dimer anion" RELATED [NIST Chemistry WebBook:]
synonym: "Si2(-)" RELATED [IUPAC:]
synonym: "[Si2](-)" RELATED [ChEBI:]
synonym: "disilicide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si-]#[Si-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si2/c1-2/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXNSUPCHCORXIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30598
name: tetrasilicide(4-)
def: "An elemental silicon that has formula Si4." []
synonym: "Si4(4-)" RELATED [IUPAC:]
synonym: "[Si4](4-)" RELATED [ChEBI:]
synonym: "Si4 anion" RELATED [NIST Chemistry WebBook:]
synonym: "tetrasilicide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si4" RELATED FORMULA [ChEBI:]
synonym: "[Si--]=[Si]=[Si]=[Si--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si4/c1-3-4-2/q-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DWUJRTRZNSKEEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:50876
name: silicon nanotube
def: "A nanotube consisting of silicon atoms." []
synonym: "Si nanotube" RELATED [ChEBI:]
synonym: "Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:37763

[Term]
id: CHEBI:52526
name: silicon nanoparticle
is_a: CHEBI:37763
is_a: CHEBI:52855

[Term]
id: CHEBI:46890
name: silicon hydroxide
is_a: CHEBI:26677

[Term]
id: CHEBI:37171
name: silanols
def: "Hydroxy derivatives of silanes SinH2n+1OH." []
synonym: "silanols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:46890

[Term]
id: CHEBI:37173
name: silanol
def: "The simplest silanol, consisting of a single silicon atom covalently bouund to three hydrogens and a hydroxy group." []
synonym: "silanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxysilane" RELATED [ChemIDplus:]
synonym: "H4OSi" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4OSi/c1-2/h1H,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCPYDCQAZCOKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37171

[Term]
id: CHEBI:35035
name: triphenylsilanol
def: "An organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups." []
synonym: "hydroxytriphenylsilane" RELATED [NIST Chemistry WebBook:]
synonym: "Triphenylsilanol" EXACT [KEGG COMPOUND:]
synonym: "Si(OH)Ph3" RELATED [ChEBI:]
synonym: "Triphenylhydroxysilane" RELATED [KEGG COMPOUND:]
synonym: "triphenylsilanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16OSi" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Si](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLSXASIDNWDYMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:37173
is_a: CHEBI:61681

[Term]
id: CHEBI:46888
name: silanediol
def: "A silicon hydroxide that has formula H4O2Si." []
synonym: "silanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH2(OH)2" RELATED [IUPAC:]
synonym: "H4O2Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O2Si/c1-3-2/h1-2H,3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCIKCCHXZMLVDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46890

[Term]
id: CHEBI:61681
name: organosilanol
def: "A silicon hydroxide in which a silicon atom is bonded to a single hydroxy function and to at least one organyl group." []
synonym: "organosilanols" RELATED [ChEBI:]
is_a: CHEBI:46890

[Term]
id: CHEBI:48138
name: siloxane
def: "Siloxanes are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). By extension hydrocarbyl derivatives are commonly included." []
synonym: "siloxanes" RELATED [ChEBI:]
synonym: "siloxanes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26677

[Term]
id: CHEBI:48139
name: unbranched siloxane
def: "Saturated silicon-oxygen hydrides with unbranched chains of alternating silicon and oxygen atoms with general structure H3Si[OSiH2]nOSiH3." []
synonym: "unbranched siloxanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Si[OSiH2]nOSiH3" RELATED [IUPAC:]
synonym: "unbranched siloxanes" RELATED [ChEBI:]
synonym: "H6OSi2(H2OSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48138

[Term]
id: CHEBI:48151
name: trisiloxane
def: "An unbranched siloxane that has formula H8O2Si3." []
synonym: "trisiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H8O2Si3" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZQTYRTSKQFQYPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48139

[Term]
id: CHEBI:48152
name: tetrasiloxane
def: "An unbranched siloxane that has formula H10O3Si4." []
synonym: "tetrasiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H10O3Si4" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSNQKPMXXVDJFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48139

[Term]
id: CHEBI:48141
name: disiloxane
def: "A siloxane that has formula H6OSi2." []
synonym: "oxybis(silane)" RELATED [ChemIDplus:]
synonym: "H3Si-O-SiH3" RELATED [IUPAC:]
synonym: "disiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disiloxan" RELATED [ChEBI:]
synonym: "H6OSi2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6OSi2/c2-1-3/h2-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPUWHANPEXNPJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48138

[Term]
id: CHEBI:48142
name: disiloxanyl group
synonym: "H3Si-O-SiH2-" RELATED [IUPAC:]
synonym: "disiloxanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "disiloxan-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH3-O-SiH2-" RELATED [IUPAC:]
synonym: "H5OSi2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48143
name: disiloxane-1,3-diyl group
synonym: "disiloxane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SiH2-O-SiH2-" RELATED [IUPAC:]
synonym: "H4OSi2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:53341
name: polyhydromethylsiloxane
def: "A polymer composed of repeating hydromethylsiloxane units." []
synonym: "PHMS" RELATED [SUBMITTER:]
synonym: "polyhydromethylsiloxanes" RELATED [SUBMITTER:]
synonym: "poly[(methylsilanediyl)oxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(hydromethylsiloxane)s" RELATED [SUBMITTER:]
synonym: "PHMSs" RELATED [SUBMITTER:]
synonym: "(CH4OSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48138

[Term]
id: CHEBI:59827
name: silsesquioxane
def: "A siloxane with the general formula [RSiO1.5]n, where R is an inorganic or organic group and n can be between 4 and 30." []
synonym: "silsesquioxanes" RELATED [ChEBI:]
is_a: CHEBI:48138

[Term]
id: CHEBI:51167
name: polysilsesquioxane macromolecule
def: "A macromolecule molecule with a silsesquioxane repeating unit." []
synonym: "polysilsesquioxane" RELATED [ChEBI:]
synonym: "polysilsesquioxanes" RELATED [ChEBI:]
is_a: CHEBI:59827
is_a: CHEBI:33839

[Term]
id: CHEBI:59828
name: polyhedral oligomeric silsesquioxane
def: "A polyhedral polysilsesquioxane." []
synonym: "POSS" RELATED [ChEBI:]
synonym: "polyhedral oligomeric silsesquioxanes" RELATED [ChEBI:]
is_a: CHEBI:51167

[Term]
id: CHEBI:59829
name: fluorinated polyhedral oligomeric silsesquioxane
def: "A polyhedral oligomeric silsesquioxane containing fluorinated R groups." []
synonym: "fluorinated polyhedral oligomeric silsesquioxanes" RELATED [ChEBI:]
synonym: "F-POSS" RELATED [ChEBI:]
is_a: CHEBI:59828

[Term]
id: CHEBI:61482
name: polysilsesquioxane polymer
def: "A polymer, composed of polysilsesquioxane macromolecules." []
synonym: "polysilsesquioxane" RELATED [ChEBI:]
synonym: "polysilsesquioxanes" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:51168
name: silsesquioxane cage
is_a: CHEBI:33640
is_a: CHEBI:59827

[Term]
id: CHEBI:51169
name: octasilsesquioxane cage
def: "A silsesquioxane cage that has formula H8O12Si8." []
synonym: "pentacyclo[9.5.1.1(3,9).1(5,15).1(7,13)]octasiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H8O12Si8" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H8O12Si8/c1-13-2-15-6-17-4-14(1)5-18-7-16(3-13)9-19(8-15)12-20(10-17)11-18/h13-20H" RELATED InChI [ChEBI:]
synonym: "InChIKey=POPVULPQMGGUMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51168

[Term]
id: CHEBI:51170
name: tetrasilsesquioxane cage
def: "A silsesquioxane cage that has formula H4O6Si4." []
synonym: "tricyclo[3.3.1.1(3,7)]tetrasiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O6Si4" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVSSUSBPDDJISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51168

[Term]
id: CHEBI:51171
name: hexasilsesquioxane cage
def: "A silsesquioxane cage that has formula H6O9Si6." []
synonym: "tetracyclo[5.5.1.1(3,11).1(5,9)]hexasiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6O9Si6" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCAMXFIJXPLMPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51168

[Term]
id: CHEBI:51172
name: decasilsesquioxane cage
synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYEHJNISMFGGMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51168

[Term]
id: CHEBI:59830
name: polysiloxane macromolecule
def: "A macromolecule with a [-Si(R2)-O-] repeating unit." []
synonym: "polysiloxanes" RELATED [ChEBI:]
synonym: "polysiloxane" RELATED [ChEBI:]
synonym: "C2H6OSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:48138

[Term]
id: CHEBI:61458
name: polysiloxane polymer
def: "A polymer, composed of polysiloxane macromolecules." []
synonym: "polysiloxanes" RELATED [ChEBI:]
synonym: "polysiloxane" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:48144
name: cyclosiloxane
def: "Compounds having rings of alternating silicon and oxygen atoms." []
synonym: "Zyklosiloxane" RELATED [ChEBI:]
synonym: "Zyklosiloxan" RELATED [ChEBI:]
synonym: "cyclosiloxanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclosiloxanes" RELATED [ChEBI:]
is_a: CHEBI:26677
is_a: CHEBI:5686

[Term]
id: CHEBI:48145
name: cyclotetrasiloxane
def: "A cyclosiloxane that has formula H8O4Si4." []
synonym: "Cyclotetrasiloxane" EXACT [ChemIDplus:]
synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilicocane" RELATED [ChemIDplus:]
synonym: "H8O4Si4" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DDJSWKLBKSLAAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48144

[Term]
id: CHEBI:48146
name: cyclotrisiloxane
def: "A cyclosiloxane that has formula H6O3Si3." []
synonym: "1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6O3Si3" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJRDHFIVAPVZJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48144

[Term]
id: CHEBI:48148
name: 2-methylcyclotrisiloxane
def: "A cyclosiloxane that has formula CH8O3Si3." []
synonym: "2-methyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH8O3Si3" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJWYBFFQDXNWHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:48146
is_a: CHEBI:48144

[Term]
id: CHEBI:48149
name: 2,2-dimethylcyclotrisiloxane
def: "A cyclosiloxane that has formula C2H10O3Si3." []
synonym: "2,2-dimethyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H10O3Si3" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BCZJVDBARVKKFU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48144
relationship: has_parent_hydride CHEBI:48146

[Term]
id: CHEBI:33584
name: germanium molecular entity
synonym: "germanium compounds" RELATED [ChEBI:]
synonym: "germanium molecular entity" EXACT [ChEBI:]
synonym: "germanium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33582

[Term]
id: CHEBI:37169
name: organogermanium compound
def: "An organogermanium compound is a compound containing at least one carbon-germanium bond." []
synonym: "organogermanium compound" EXACT [ChEBI:]
synonym: "organogermanium compounds" RELATED [ChEBI:]
is_a: CHEBI:33584

[Term]
id: CHEBI:32060
name: propagermanium
def: "An organogermanium compound that has formula C6H10Ge2O7." []
synonym: "3,3'-(1,3-dioxo-1,3-digermoxanediyl)dipropionic acid" RELATED [ChemIDplus:]
synonym: "Propagermanium" EXACT [KEGG COMPOUND:]
synonym: "3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Proxigermanium" RELATED [KEGG COMPOUND:]
synonym: "carboxyethylgermanium sesquioxide" RELATED [ChemIDplus:]
synonym: "2-carboxyethylgermasesquioxane" RELATED [ChemIDplus:]
synonym: "C6H10Ge2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEABSBMNTNXEJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37169

[Term]
id: CHEBI:50087
name: elemental germanium
is_a: CHEBI:33584

[Term]
id: CHEBI:27008
name: tin molecular entity
synonym: "tin molecular entities" RELATED [ChEBI:]
synonym: "tin compounds" RELATED [ChEBI:]
is_a: CHEBI:33582

[Term]
id: CHEBI:37767
name: elemental tin
is_a: CHEBI:27008

[Term]
id: CHEBI:32990
name: tin(0)
def: "An elemental tin that has formula Sn." []
synonym: "Sn(0)" RELATED [ChEBI:]
synonym: "Snn" RELATED [IUPAC:]
synonym: "tin(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "metallic tin" RELATED [ChemIDplus:]
synonym: "tin" RELATED [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37767

[Term]
id: CHEBI:50535
name: tin coordination entity
synonym: "tin coordination entity" EXACT [ChEBI:]
synonym: "tin coordination entities" RELATED [ChEBI:]
synonym: "tin coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:27008
is_a: CHEBI:36562

[Term]
id: CHEBI:30451
name: hexachloridostannide(2-)
def: "A tin coordination entity that has formula Cl6Sn." []
synonym: "hexachloridostannide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnCl6](2-)" RELATED [MolBase:]
synonym: "hexachloridostannide(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Sn" RELATED FORMULA [ChEBI:]
synonym: "Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILYVYUKEIDBOHX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50535

[Term]
id: CHEBI:30450
name: hexahydroxidostannide(2-)
def: "A tin coordination entity that has formula H6O6Sn." []
synonym: "hexahydroxidostannide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydroxidostannide(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Sn(OH)6](2-)" RELATED [MolBase:]
synonym: "H6O6Sn" RELATED FORMULA [ChEBI:]
synonym: "O[Sn--](O)(O)(O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIRCWAFSVWJESD-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50535

[Term]
id: CHEBI:33585
name: lead molecular entity
synonym: "lead molecular entities" RELATED [ChEBI:]
synonym: "lead molecular entity" EXACT [ChEBI:]
synonym: "lead compounds" RELATED [ChEBI:]
is_a: CHEBI:33582

[Term]
id: CHEBI:37185
name: lead coordination entity
synonym: "lead coordination entity" EXACT [ChEBI:]
synonym: "lead coordination compounds" RELATED [ChEBI:]
synonym: "lead coordination entities" RELATED [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:33585

[Term]
id: CHEBI:37188
name: hexafluoroplumbate(2-)
def: "A lead coordination entity that has formula F6Pb." []
synonym: "hexafluoridoplumbate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridoplumbate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoroplumbate(2-)" EXACT [IUPAC:]
synonym: "[PbF6](2-)" RELATED [MolBase:]
synonym: "PbF6(2-)" RELATED [IUPAC:]
synonym: "F6Pb" RELATED FORMULA [ChEBI:]
synonym: "F[Pb--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Pb/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=QOLGVJLVSSZAAY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37185

[Term]
id: CHEBI:37193
name: elemental lead
is_a: CHEBI:33585

[Term]
id: CHEBI:27889
name: lead(0)
alt_id: CHEBI:6397
def: "An elemental lead that has formula Pb." []
synonym: "lead(0)" EXACT [IUPAC:]
synonym: "lead" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead metal" RELATED [ChemIDplus:]
synonym: "Pb(0)" RELATED [ChEBI:]
synonym: "Pbn" RELATED [IUPAC:]
synonym: "Pb" RELATED [KEGG COMPOUND:]
synonym: "Lead" RELATED [KEGG COMPOUND:]
synonym: "Pb" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Pb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37193

[Term]
id: CHEBI:52455
name: lead-207
def: "A lead(0) that has formula Pb." []
synonym: "(207)Pb" RELATED [IUPAC:]
synonym: "lead-207" EXACT IUPAC_NAME [IUPAC:]
synonym: "(207)82Pb" RELATED [IUPAC:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[207Pb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27889

[Term]
id: CHEBI:37194
name: nonaplumbide(4-)
def: "An elemental lead that has formula Pb9." []
synonym: "nonaplumbide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pb9(4-)" RELATED [IUPAC:]
synonym: "[Pb9](4-)" RELATED [ChEBI:]
synonym: "Pb9" RELATED FORMULA [ChEBI:]
synonym: "[Pb]123[Pb]45[Pb]67[Pb]11[Pb-]228[Pb]9%10[Pb-]342[Pb-]569[Pb-]718%10" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/9Pb/q;;;;;4*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=STSWKYMROIZRGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37193
is_a: CHEBI:33732

[Term]
id: CHEBI:33302
name: pnictogen molecular entity
synonym: "pnictogen molecular entities" RELATED [ChEBI:]
synonym: "pnictogen molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33675

[Term]
id: CHEBI:51143
name: nitrogen molecular entity
alt_id: CHEBI:25556
alt_id: CHEBI:7594
synonym: "nitrogen molecular entities" RELATED [ChEBI:]
synonym: "nitrogen compounds" RELATED [ChEBI:]
synonym: "Nitrogenous compounds" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33302

[Term]
id: CHEBI:62764
name: reactive nitrogen species
def: "A family of nitrogen molecular entities which are highly reactive and derived from nitric oxide (.NO) and superoxide (O2.(-)) produced via the enzymatic activity of inducible nitric oxide synthase 2 (NOS2) and NADPH oxidase respectively." []
synonym: "RNS" RELATED [SUBMITTER:]
synonym: "RNI" RELATED [SUBMITTER:]
is_a: CHEBI:51143

[Term]
id: CHEBI:22680
name: azides
def: "Compounds containing the group -N3, and salts of hydrazoic acid, HN3." []
synonym: "azides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143

[Term]
id: CHEBI:53398
name: poly(4-azidomethylstyrene)
def: "A polymer composed of repeating 1-(azidomethyl)-4-ethylbenzene units." []
synonym: "poly[1-(azidomethyl)-4-ethenylbenzene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(4-azidomethyl styrene)" RELATED [SUBMITTER:]
synonym: "poly{1-[4-(azidomethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C9H9N3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270
is_a: CHEBI:22680

[Term]
id: CHEBI:58986
name: (4-hydroxy-3-nitrophenyl)acetyl azide
def: "An azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent." []
synonym: "NP-azide" RELATED [ChEBI:]
synonym: "(4-hydroxy-3-nitrophenyl)acetyl azide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N4O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LCUOYPYFNHPVSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22680
is_a: CHEBI:35716

[Term]
id: CHEBI:24631
name: hydrazines
def: "Hydrazine (diazane) and its hydrocarbyl derivatives." []
synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143

[Term]
id: CHEBI:18853
name: 1,1-dimethylhydrazine
def: "A hydrazine that has formula C2H8N2." []
synonym: "1,1-Dimethylhydrazin" RELATED [ChemIDplus:]
synonym: "gem-Dimethylhydrazine" RELATED [ChemIDplus:]
synonym: "Dimazine" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylhydrazine" RELATED [ChemIDplus:]
synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHUYHJGZWVXEHW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24631

[Term]
id: CHEBI:25996
name: phenylhydrazines
is_a: CHEBI:24631

[Term]
id: CHEBI:16131
name: 4-(hydroxymethyl)phenylhydrazine
alt_id: CHEBI:12010
alt_id: CHEBI:20413
alt_id: CHEBI:1871
def: "A phenylhydrazine that has formula C7H10N2O." []
synonym: "p-Hydroxymethylphenylhydrazine" RELATED [ChemIDplus:]
synonym: "(4-hydrazinophenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydrazinobenzenemethanol" RELATED [ChemIDplus:]
synonym: "4-Hydroxymethylphenylhydrazine" RELATED [KEGG COMPOUND:]
synonym: "C7H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNc1ccc(CO)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BBJOGQWGYPHPCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25996

[Term]
id: CHEBI:27924
name: phenylhydrazine
alt_id: CHEBI:25995
alt_id: CHEBI:44985
alt_id: CHEBI:8099
def: "A phenylhydrazine that is the monophenyl derivative of hydrazine." []
synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylhydrazin" RELATED [NIST Chemistry WebBook:]
synonym: "monophenylhydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "hydrazobenzene" RELATED [ChemIDplus:]
synonym: "1-PHENYLHYDRAZINE" RELATED [PDBeChem:]
synonym: "Phenyldiazane" RELATED [KEGG COMPOUND:]
synonym: "Hydrazinobenzene" RELATED [KEGG COMPOUND:]
synonym: "Phenylhydrazine" EXACT [KEGG COMPOUND:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HKOOXMFOFWEVGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25996

[Term]
id: CHEBI:53660
name: 4-chlorophenylhydrazine
def: "Phenylhydrazine substituted at the para position by a chloro group." []
synonym: "N-(4-chlorophenyl)hydrazine" RELATED [ChEBI:]
synonym: "(4-chlorophenyl)hydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7ClN2" RELATED FORMULA [ChEBI:]
synonym: "NNc1ccc(Cl)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXNOGQJZAOXWAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25996

[Term]
id: CHEBI:26469
name: quaternary nitrogen compound
is_a: CHEBI:51143

[Term]
id: CHEBI:35284
name: ammonium betaine
def: "Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." []
synonym: "ammonium betaines" RELATED [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26469

[Term]
id: CHEBI:22860
name: amino-acid betaine
def: "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries three methyl substituents." []
synonym: "amino-acid betaines" RELATED [ChEBI:]
synonym: "betaines" RELATED [ChEBI:]
synonym: "amino acid betaines" RELATED [ChEBI:]
is_a: CHEBI:35284

[Term]
id: CHEBI:537519
name: L-aspartic acid 4-semialdehyde betaine
alt_id: CHEBI:40847
def: "The betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde." []
synonym: "aspartate semi-aldehyde" RELATED [ChEMBL:]
synonym: "L-aspartate 4-semialdehyde" RELATED [UniProt:]
synonym: "(2S)-2-ammonio-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-ammonio-4-oxobutanoate" RELATED [ChEBI:]
synonym: "(2S)-2-ammonio-4-oxobutanoate" RELATED [PDBeChem:]
synonym: "C4H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22860

[Term]
id: CHEBI:58666
name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine of a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." []
synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:]
synonym: "C9H18NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36702
is_a: CHEBI:35284

[Term]
id: CHEBI:57875
name: 2-acyl-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine of a 2-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH; major species at pH 7.3." []
synonym: "2-acyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:]
synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16728
is_a: CHEBI:35284

[Term]
id: CHEBI:57982
name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine of a 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." []
synonym: "1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine" RELATED [UniProt:]
synonym: "1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:]
synonym: "C27H51NO9PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:16999

[Term]
id: CHEBI:58168
name: 1-O-acyl-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine of a 1-O-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH; major species at pH 7.3." []
synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17504
is_a: CHEBI:35284

[Term]
id: CHEBI:58216
name: sphingomyelin betaine
def: "An ammonium betaine formed from sphingomyelin by deprotonation of the phosphate OH group." []
synonym: "C24H48N2O6PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17636
is_a: CHEBI:35284

[Term]
id: CHEBI:58293
name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine formed from 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine by deprotonation of the phosphate OH group." []
synonym: "1-acyl-2-oleoyl-sn-glycero-3-phosphocholine" RELATED [UniProt:]
synonym: "C27H51NO8PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:17848

[Term]
id: CHEBI:58438
name: thiaminium carboxylate betaine
def: "Conjugate base of thiamine(1+) carboxylic acid." []
synonym: "{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNGQHEBFAUOYHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:18306

[Term]
id: CHEBI:58527
name: D-ribosylnicotinate
def: "Conjugate base of D-ribosylnicotinic acid." []
synonym: "1-(beta-D-ribofuranosyl)pyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13NO6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27748
is_a: CHEBI:35284

[Term]
id: CHEBI:60000
name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine
def: "The conjugate base of a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." []
synonym: "1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine" RELATED [UniProt:]
synonym: "C27H49NO8PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC(C)=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:15726

[Term]
id: CHEBI:57885
name: 3-dehydrocarnitine
def: "The betaine form of 3-dehydrocarnitine; major species at pH 7.3." []
synonym: "3-oxo-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydrocarnitine" EXACT [UniProt:]
synonym: "3-oxo-4-(trimethylammonio)butanoate" RELATED [ChEBI:]
synonym: "C7H13NO3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16758
is_a: CHEBI:35284

[Term]
id: CHEBI:63103
name: NSDB 211
def: "An ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles." []
synonym: "3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "non-detergent sulfobetaine 211" RELATED [ChEBI:]
synonym: "3-[(2-hydroxyethyl)(dimethyl)ammonio]propane-1-sulfonate" RELATED [IUPAC:]
synonym: "dimethyl(2-hydroxyethyl)ammonium propane sulfonate" RELATED [SUBMITTER:]
synonym: "non detergent sulfobetaine 211" RELATED [SUBMITTER:]
synonym: "C7H17NO4S" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(CCO)CCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNXPCGBLGHKAIL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35284

[Term]
id: CHEBI:35285
name: iminium betaine
synonym: "iminium betaines" RELATED [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26469

[Term]
id: CHEBI:52014
name: di-8-ANEPPS dye
def: "An iminium betaine that has formula C36H52N2O3S." []
synonym: "3-(4-{2-[5-(dioctylamino)-1-naphthyl]vinyl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H52N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-27-38(28-14-12-10-8-6-4-2)36-21-16-19-34-33(18-15-20-35(34)36)23-22-32-24-29-37(30-25-32)26-17-31-42(39,40)41/h15-16,18-25,29-30H,3-14,17,26-28,31H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FXGJVSDFWOMWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285

[Term]
id: CHEBI:52074
name: EVOblue-30 dye
def: "An iminium betaine that has formula C21H25N3O6S." []
synonym: "3-[{3-[(2-carboxyethyl)(methyl)iminio]-3H-phenoxazin-7-yl}(ethyl)amino]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H25N3O6S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCTKCVWZEGPPCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285

[Term]
id: CHEBI:52038
name: DY-480XL
def: "An iminium betaine that has formula C26H30N2O7S." []
synonym: "1-(5-carboxypentyl)-6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H30N2O7S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWKHECGJHWMWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285

[Term]
id: CHEBI:52039
name: DY-485XL
def: "An iminium betaine that has formula C25H30N2O7S." []
synonym: "3-(4-{7-[(5-carboxypentyl)(ethyl)amino]-2-oxo-2H-chromen-3-yl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H30N2O7S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDKDKIZVZVKGTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285

[Term]
id: CHEBI:52041
name: DY-520XL
synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITOJDWVAIOLCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35285

[Term]
id: CHEBI:35286
name: iminium ion
def: "Cations of structure R2C=N(+)R2." []
synonym: "iminium cations" RELATED [ChEBI:]
synonym: "iminium ion" EXACT [ChEBI:]
synonym: "iminium ions" RELATED [ChEBI:]
is_a: CHEBI:26469

[Term]
id: CHEBI:46087
name: 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium
def: "A cyclic iminium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position." []
synonym: "6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(CNC2=[NH+]CCCC2)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FWTCHDHYLQERRE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35286

[Term]
id: CHEBI:60251
name: guanidinium ion
def: "R = C or H. The iminium ion resulting from the protonation of one of the imine nitrogen of guanidine or its derivatives." []
synonym: "diaminomethaniminium ion" RELATED [ChEBI:]
synonym: "guanidinium ions" RELATED [ChEBI:]
synonym: "diaminomethaniminium ions" RELATED [ChEBI:]
synonym: "CHN3R5" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](C)=C(N(C)C)N(C)C" RELATED SMILES [ChEBI:]
is_a: CHEBI:35286

[Term]
id: CHEBI:114953
name: (2S)-2-ammonio-5-\{[iminio(methylamino)methyl]amino\}pentanoate
def: "The zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated." []
synonym: "N(omega)-methyl-L-arginine" RELATED [UniProt:]
synonym: "N(omega)-methyl-L-arginine zwitterion(1+)" RELATED [ChEBI:]
synonym: "C7H17N4O2" RELATED FORMULA [ChEBI:]
synonym: "CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:60257

[Term]
id: CHEBI:30087
name: guanidinium
def: "A guanidinium ion that has formula CH6N3." []
synonym: "diaminomethaniminium" RELATED [IUPAC:]
synonym: "[C(NH2)3](+)" RELATED [ChEBI:]
synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6N3" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:42820
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:616459

[Term]
id: CHEBI:58605
name: 3''-adenylylstreptomycin(2+)
def: "Dication of 3''-adenylylstreptomycin." []
synonym: "C31H53N12O18P" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XXCKFFAFJMNLBC-YSLWDUGSSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29076
is_a: CHEBI:60251

[Term]
id: CHEBI:57289
name: blasticidin S(1+)
def: "Conjugate acid of blasticidin S." []
synonym: "(2S,3S,6R)-3-[(5-{[amino(iminio)methyl](methyl)amino}-3-azanuimylpentanoyl)amino]-6-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,6-dihydro-2H-pyran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H27N8O5" RELATED FORMULA [ChEBI:]
synonym: "CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXNPLSGKWMLZPZ-LBLJTAPMSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15353
is_a: CHEBI:60251

[Term]
id: CHEBI:58644
name: N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide
def: "Conjugate acid of N-(4-guanidinobutyl)-4-hydroxycinnamamide." []
synonym: "N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide" EXACT [UniProt:]
synonym: "amino[(4-{[3-(4-hydroxyphenyl)acryloyl]amino}butyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H21N4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC(=O)NCCCCNC(N)=[NH2+])c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKIHYQWCLCDMMI-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32818
is_a: CHEBI:60251

[Term]
id: CHEBI:57505
name: N-benzoyl-D-argininium-4-nitroanilide(1+)
def: "Conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue." []
synonym: "N-benzoyl-D-argininium-4-nitroanilide cation" RELATED [ChEBI:]
synonym: "amino({(4R)-4-(benzoylamino)-5-[(4-nitrophenyl)amino]-5-oxopentyl}amino)methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H23N6O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RKDYKIHMFYAPMZ-MRXNPFEDSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15766
is_a: CHEBI:60251

[Term]
id: CHEBI:40617
name: amino\{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino\}methaniminium
def: "The cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine." []
synonym: "amino{[(1S,4S)-4-amino-4-carboxy-1-methylbutyl]amino}methaniminium" RELATED [PDBeChem:]
synonym: "amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5S)-5-methyl-L-arginine(1+)" RELATED [ChEBI:]
synonym: "C7H17N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-WHFBIAKZSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:52504

[Term]
id: CHEBI:57708
name: benzoylagmatinium
def: "The conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3." []
synonym: "benzoylagmatinium cation" RELATED [ChEBI:]
synonym: "amino{[4-(benzoylamino)butyl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H19N4O" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCCNC(=O)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZRBMNUPECIGKKJ-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:16270

[Term]
id: CHEBI:57840
name: methylguanidinium
def: "Conjugate acid of methylguanidine; major species at pH 7.3." []
synonym: "methylguanidinium(1+)" RELATED [ChEBI:]
synonym: "amino(methylamino)methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylguanidinium cation" RELATED [ChEBI:]
synonym: "C2H8N3" RELATED FORMULA [ChEBI:]
synonym: "CNC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:16628

[Term]
id: CHEBI:57848
name: 1,4-diguanidiniumylbutane
def: "Dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3." []
synonym: "1,4-diguanidiniumylbutane(2+)" RELATED [ChEBI:]
synonym: "1,4-diguanidiniumylbutane dication" RELATED [ChEBI:]
synonym: "(butane-1,4-diyldiimino)bis(aminomethaniminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H18N6" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGMDNMBBCKDWTQ-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16652
is_a: CHEBI:60251

[Term]
id: CHEBI:57854
name: 4-guanidiniumylbutanal
def: "Conjugate acid of 4-guanidinobutanal; major species at pH 7.3." []
synonym: "amino[(4-oxobutyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-guanidiniumylbutanal cation" RELATED [ChEBI:]
synonym: "4-guanidiniumylbutanal(1+)" RELATED [ChEBI:]
synonym: "C5H12N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCOFTLCIPLEZKE-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60251
relationship: is_conjugate_acid_of CHEBI:16671

[Term]
id: CHEBI:58006
name: Cypridina luciferin(1+)
def: "Conjugate acid of Cypridina luciferin; major species at pH 7.3." []
synonym: "1-(3-{6-(1H-indol-3-yl)-2-[(2S)-butan-2-yl]-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cypridina luciferin cation" RELATED [ChEBI:]
synonym: "C22H28N7O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZWPWSXGBDMGKKS-ZDUSSCGKSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17073
is_a: CHEBI:60251

[Term]
id: CHEBI:58007
name: streptomycin(3+)
def: "Trication of streptomycin arising from protonation of the guanidino and secondary amino groups." []
synonym: "(1R,2R,3S,4R,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "streptomycin trication" RELATED [ChEBI:]
synonym: "C21H42N7O12" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-Q" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17076
is_a: CHEBI:60251

[Term]
id: CHEBI:58016
name: 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+)
def: "Conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3." []
synonym: "1-guanidiniumyl-1-deoxy-scyllo-inositol cation" RELATED [ChEBI:]
synonym: "C7H16N3O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXQDZCCPYLOHOJ-CDRYSYESSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17110
is_a: CHEBI:60251

[Term]
id: CHEBI:58059
name: oxidized Cypridina luciferin(1+)
def: "The conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3." []
synonym: "oxidized Cypridina luciferin(1+)" EXACT [ChEBI:]
synonym: "oxidised Cypridina luciferin cation" RELATED [ChEBI:]
synonym: "amino({3-[6-(1H-indol-3-yl)-3-{[(2S)-2-methylbutanoyl]amino}pyrazin-2-yl]propyl}amino)methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized Cypridina luciferin cation" RELATED [ChEBI:]
synonym: "C21H28N7O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSYJEEMZZIZTSR-ZDUSSCGKSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17216
is_a: CHEBI:60251

[Term]
id: CHEBI:58145
name: agmatinium(2+)
def: "The dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3." []
synonym: "agmatinium" RELATED [ChEBI:]
synonym: "{amino[(4-azaniumylbutyl)amino]methylidene}azanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "agmatinium dication" RELATED [ChEBI:]
synonym: "C5H16N4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17431
is_a: CHEBI:60251

[Term]
id: CHEBI:58291
name: 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+)
def: "A guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3." []
synonym: "amino{[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]amino}methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol cation" RELATED [ChEBI:]
synonym: "1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol" RELATED [ChEBI:]
synonym: "C7H14N3O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MMPAYJAQJWVMJV-URDJKYRMSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17845
is_a: CHEBI:60251

[Term]
id: CHEBI:58365
name: 4-guanidiniumylbutanamide(1+)
def: "A guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3." []
synonym: "4-guanidiniumylbutanamide cation" RELATED [ChEBI:]
synonym: "amino[(4-amino-4-oxobutyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-guanidiniumylbutanamide" RELATED [ChEBI:]
synonym: "C5H13N4O" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC(N)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YHVFECVVGNXFKO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18062
is_a: CHEBI:60251

[Term]
id: CHEBI:32988
name: amide
alt_id: CHEBI:22473
alt_id: CHEBI:2633
def: "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." []
synonym: "amides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amide" EXACT [KEGG COMPOUND:]
is_a: CHEBI:51143

[Term]
id: CHEBI:33256
name: primary amide
def: "A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." []
synonym: "primary amide" EXACT [IUPAC:]
synonym: "primary amides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:32988

[Term]
id: CHEBI:39406
name: phosphinamide
synonym: "phosphinamides" RELATED [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:47956
name: thiocarboxamide
def: "Any primary amide having its amide oxygen replaced by sulfur." []
synonym: "thioamide" RELATED [ChEBI:]
synonym: "thiocarboxamides" RELATED [ChEBI:]
synonym: "thionoamide" RELATED [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:51230
name: bimatoprost
def: "A primary amide that has formula C25H37NO4." []
synonym: "(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide" RELATED [ChemIDplus:]
synonym: "bimatoprost" RELATED INN [ChemIDplus:]
synonym: "bimatoprostum" RELATED INN [WHO MedNet:]
synonym: "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bimatoprost" EXACT [WHO MedNet:]
synonym: "C25H37NO4" RELATED FORMULA [KEGG DRUG:]
synonym: "CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQOKCDNYWBIDND-FTOWTWDKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:33257
name: secondary amide
def: "A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group." []
synonym: "secondary amides" EXACT IUPAC_NAME [IUPAC:]
synonym: "secondary amide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:32988

[Term]
id: CHEBI:39409
name: tertiary amide
def: "A derivative of three oxoacids RkE(=O)l(OH)m (l =/= 0) in which three acyl groups are attached to the amino group." []
synonym: "tertiary amides" EXACT IUPAC_NAME [IUPAC:]
synonym: "tertiary amide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:32988

[Term]
id: CHEBI:33258
name: triacylamine
synonym: "[*]*(=O)N(*([*])=O)*([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:39409

[Term]
id: CHEBI:35357
name: trialkanoylamine
synonym: "trialkanoylamines" RELATED [ChEBI:]
synonym: "tertiary carboxamide" RELATED [ChEBI:]
synonym: "[*]C(=O)N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:33258

[Term]
id: CHEBI:51953
name: polyamide
is_a: CHEBI:32988

[Term]
id: CHEBI:51954
name: triamide
is_a: CHEBI:51953

[Term]
id: CHEBI:53306
name: poly(carboxyamide)
def: "A polymer composed of repeating -NH-CO-R(COOH)- units." []
synonym: "poly(amic acid)" RELATED [ChEBI:]
synonym: "poly(carboxyamide)s" RELATED [ChEBI:]
synonym: "poly(amic acid)s" RELATED [SUBMITTER:]
is_a: CHEBI:51953

[Term]
id: CHEBI:53307
name: poly[iminocarbonyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]
def: "A polymer composed of repeating 4-carbamoyl-6-(hexylcarbamoyl)isophthalic acid units." []
synonym: "poly[carbamoyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C18H24N2O6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53306

[Term]
id: CHEBI:53224
name: poly(amide) macromolecule
def: "A polymer composed of units connected by amide (-NR-C(=O)-) linkages, where R can be H or organyl." []
synonym: "polyamide" RELATED [ChEBI:]
synonym: "polyamides" RELATED [SUBMITTER:]
synonym: "poly(amide)" RELATED [ChEBI:]
synonym: "poly(amides)s" RELATED [SUBMITTER:]
is_a: CHEBI:33839
is_a: CHEBI:32988

[Term]
id: CHEBI:53373
name: gamma-poly(glutamic acid) macromolecule
def: "A macromolecule composed of repeating 2-amino-5-oxopentanoic acid units." []
synonym: "polyglutamic acid" RELATED [SUBMITTER:]
synonym: "poly(glutamic acid)" RELATED [ChEBI:]
synonym: "polyglutamicacid" RELATED [SUBMITTER:]
synonym: "poly(glutamicacid)" RELATED [SUBMITTER:]
synonym: "gamma-poly(glutamic acid)" RELATED [ChEBI:]
synonym: "PLG" RELATED [SUBMITTER:]
synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224
is_a: CHEBI:37997
relationship: is_conjugate_acid_of CHEBI:53376

[Term]
id: CHEBI:53374
name: gamma-poly(L-glutamic acid) macromolecule
def: "A macromolecule composed of repeating gamma-linked L-glutamyl units." []
synonym: "poly(L-glutamic acid)" RELATED [ChEBI:]
synonym: "poly(L-glutamicacid)" RELATED [SUBMITTER:]
synonym: "Glutamic acid polymer" RELATED [ChemIDplus:]
synonym: "Polyglutamic acid" RELATED [ChemIDplus:]
synonym: "Poly(alpha-L-glutamic acid)" RELATED [ChemIDplus:]
synonym: "Poly-L-glutamate" RELATED [ChemIDplus:]
synonym: "gamma-poly(L-glutamic acid)" RELATED [ChEBI:]
synonym: "PLGA" RELATED [SUBMITTER:]
synonym: "alpha-L-Glutamic acid polymer" RELATED [ChemIDplus:]
synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53373

[Term]
id: CHEBI:60533
name: gamma-poly(L-glutamic acid) polymer
def: "A gamma-poly(glutamic acid) polymer, composed of gamma-poly(L-glutamic acid) macromolecules." []
synonym: "Glutamic acid polymer" RELATED [ChEBI:]
synonym: "poly(L-glutamic acid)" RELATED [ChEBI:]
synonym: "Polyglutamic acid" RELATED [ChEBI:]
synonym: "alpha-L-Glutamic acid polymer" RELATED [ChEBI:]
synonym: "poly(L-glutamicacid)" RELATED [ChEBI:]
synonym: "Poly(alpha-L-glutamic acid)" RELATED [ChEBI:]
synonym: "Poly-L-glutamate" RELATED [ChEBI:]
synonym: "PLGA" RELATED [ChEBI:]
is_a: CHEBI:60526

[Term]
id: CHEBI:53375
name: gamma-poly(D-glutamic acid) macromolecule
def: "A macromolecule composed of repeating (R)-2-amino-5-oxopentanoic acid units." []
synonym: "PDGA" RELATED [SUBMITTER:]
synonym: "poly(D-glutamicacid)" RELATED [SUBMITTER:]
synonym: "gamma-poly(D-glutamic acid)" RELATED [ChEBI:]
synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53373

[Term]
id: CHEBI:60534
name: gamma-poly(D-glutamic acid) polymer
def: "A gamma-poly(glutamic acid) polymer, composed of gamma-poly(D-glutamic acid) macromolecules." []
synonym: "poly(D-glutamicacid)" RELATED [ChEBI:]
synonym: "PDGA" RELATED [ChEBI:]
synonym: "gamma-poly(D-glutamic acid)" RELATED [ChEBI:]
is_a: CHEBI:60526

[Term]
id: CHEBI:60526
name: gamma-poly(glutamic acid) polymer
def: "A homopolymer, composed of gamma-poly(glutamic acid) macromolecule." []
synonym: "poly(glutamicacid)" RELATED [ChEBI:]
synonym: "poly(glutamic acid)" RELATED [ChEBI:]
synonym: "polyglutamic acid" RELATED [ChEBI:]
synonym: "gamma-poly(glutamic acid)" RELATED [ChEBI:]
synonym: "polyglutamicacid" RELATED [ChEBI:]
synonym: "gamma-poly(glutamic acid) polymer" EXACT [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53376
name: gamma-poly(glutamate) macromolecule
def: "A macromolecule composed of repeating 2-amino-5-oxopentanoate units." []
synonym: "gamma-poly(glutamate)" RELATED [ChEBI:]
synonym: "poly(glutamate)" RELATED [ChEBI:]
synonym: "polyglutamate" RELATED [SUBMITTER:]
synonym: "(C5H6NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224
is_a: CHEBI:53368
relationship: is_conjugate_base_of CHEBI:53373

[Term]
id: CHEBI:61444
name: gamma-poly(glutamate) polymer
def: "An ionic polymer, composed of gamma-poly(glutamate) macromolecules." []
synonym: "poly(glutamate)" RELATED [ChEBI:]
synonym: "gamma-poly(glutamate)" RELATED [ChEBI:]
synonym: "polyglutamate" RELATED [ChEBI:]
is_a: CHEBI:60164
is_a: CHEBI:61445

[Term]
id: CHEBI:53383
name: polyglycine macromolecule
def: "A macromomecule composed of repeating substituted or unsubstituted glycine units connected via amide linkages." []
synonym: "poly(glycine)s" RELATED [SUBMITTER:]
synonym: "polyglycine" RELATED [ChEBI:]
synonym: "polyglycines" RELATED [SUBMITTER:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53384
name: poly(glycine) macromolecule
def: "A macromolecule composed of repeating glycine units connected via amide linkages." []
synonym: "poly(glycine)" RELATED [ChEBI:]
synonym: "Polyglycine" RELATED [ChemIDplus:]
synonym: "poly[imino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C2H3NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53383

[Term]
id: CHEBI:61501
name: poly(glycine) polymer
def: "A polyglycine polymer, composed of poly(glycine) macromolecules." []
synonym: "polyglycines" RELATED [ChEBI:]
synonym: "poly(glycine)s" RELATED [ChEBI:]
synonym: "poly(glycine)" RELATED [ChEBI:]
synonym: "Polyglycine" RELATED [ChEBI:]
synonym: "polyglycine" RELATED [ChEBI:]
is_a: CHEBI:61500

[Term]
id: CHEBI:61500
name: polyglycine polymer
def: "A poly(amide) polymer, composed of polyglycine macromolecules." []
synonym: "poly(glycine)" RELATED [ChEBI:]
synonym: "poly(glycine)s" RELATED [ChEBI:]
synonym: "polyglycines" RELATED [ChEBI:]
synonym: "polyglycine" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:53385
name: poly(n-hexyl isocyanate) macromolecule
def: "A macromolecule composed of repeating N-hexylformamide units." []
synonym: "poly(n-hexylisocyanate)" RELATED [SUBMITTER:]
synonym: "PHIC" RELATED [SUBMITTER:]
synonym: "poly(n-hexyl isocyanate)" RELATED [ChEBI:]
synonym: "(C9H19NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:61499
name: poly(n-hexyl isocyanate) polymer
def: "A poly(amide) polymer composed of poly(n-hexyl isocyanate) macromolecules." []
synonym: "poly(n-hexylisocyanate)" RELATED [ChEBI:]
synonym: "PHIC" RELATED [ChEBI:]
synonym: "poly(n-hexyl isocyanate)" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:53411
name: poly(lysine) macromolecule
def: "A macromolecule composed of repeating lysyl units joined via 1,6-amide linkages." []
synonym: "polylysines" RELATED [SUBMITTER:]
synonym: "poly(lysine)" RELATED [ChEBI:]
synonym: "polylysine" RELATED [SUBMITTER:]
synonym: "poly(lysine)s" RELATED [SUBMITTER:]
synonym: "poly[imino(2-amino-1-oxohexane-1,6-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53412
name: poly(L-lysine) macromolecule
def: "A macromolecule composed of repeating L-lysyl units joined via 1,6-amide linkages." []
synonym: "poly{imino[(2S)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PLL" RELATED [SUBMITTER:]
synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" RELATED [ChemIDplus:]
synonym: "E-Polylysine" RELATED [ChemIDplus:]
synonym: "poly(L-lysine)" RELATED [ChEBI:]
synonym: "poly[(S)-lysine]" RELATED [SUBMITTER:]
synonym: "Poly(E-lysine)" RELATED [ChemIDplus:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53411

[Term]
id: CHEBI:61490
name: poly(L-lysine) polymer
def: "A poly(lysine) polymer, composed of poly(L-lysine) macromolecules." []
synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" RELATED [ChEBI:]
synonym: "Poly(E-lysine)" RELATED [ChEBI:]
synonym: "poly(L-lysine)" RELATED [ChEBI:]
synonym: "E-Polylysine" RELATED [ChEBI:]
synonym: "poly[(S)-lysine]" RELATED [ChEBI:]
synonym: "PLL" RELATED [ChEBI:]
is_a: CHEBI:61488

[Term]
id: CHEBI:53413
name: poly(D-lysine) macromolecule
def: "A macromolecule composed of repeating D-lysyl units joined via 1,6-amide linkages." []
synonym: "poly(D-lysine)" RELATED [ChEBI:]
synonym: "poly{imino[(2R)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDL" RELATED [SUBMITTER:]
synonym: "poly[(R)-lysine]" RELATED [SUBMITTER:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53411

[Term]
id: CHEBI:61489
name: poly(D-lysine) polymer
def: "A poly(lysine) polymer, composed of poly(D-lysine) macromolecules." []
synonym: "PDL" RELATED [ChEBI:]
synonym: "poly(D-lysine)" RELATED [ChEBI:]
synonym: "poly(R-lysine)" RELATED [ChEBI:]
is_a: CHEBI:61488

[Term]
id: CHEBI:61488
name: poly(lysine) polymer
def: "A poly(amide) polymer, composed of poly(lysine) macromolecules." []
synonym: "polylysines" RELATED [ChEBI:]
synonym: "poly(lysine)" RELATED [ChEBI:]
synonym: "poly(lysine)s" RELATED [ChEBI:]
synonym: "polylysine" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:53538
name: poly(arginine) macromolecule
def: "A macromolecule composed of repeating arginyl units joined via peptide linkages." []
synonym: "poly{imino[1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(arginine)" RELATED [ChEBI:]
synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53534
name: poly(L-arginine) macromolecule
alt_id: CHEBI:8302
def: "A macromolecule composed of repeating L-arginyl units joined via peptide linkages." []
synonym: "poly{imino[(1R)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(+)-arginine]" RELATED [SUBMITTER:]
synonym: "poly-L-arginine" RELATED [SUBMITTER:]
synonym: "Polyarginine" RELATED [KEGG COMPOUND:]
synonym: "(C8H18N4O)" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53538

[Term]
id: CHEBI:61492
name: poly(L-arginine) polymer
def: "A poly(arginine) polymer, composed of poly(L-arginine) macromolecules." []
synonym: "poly-L-arginine" RELATED [ChEBI:]
synonym: "poly[(S)-arginine]" RELATED [ChEBI:]
synonym: "Polyarginine" RELATED [ChEBI:]
synonym: "poly[(+)-arginine]" RELATED [ChEBI:]
is_a: CHEBI:61487

[Term]
id: CHEBI:53535
name: poly(D-arginine) macromolecule
def: "A macromolecule composed of repeating D-arginyl units joined via peptide linkages." []
synonym: "poly[(R)-arginine]" RELATED [SUBMITTER:]
synonym: "poly(D-arginine)" RELATED [ChEBI:]
synonym: "poly{imino[(1S)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly-D-arginine" RELATED [SUBMITTER:]
synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53538

[Term]
id: CHEBI:61491
name: poly(D-arginine) polymer
def: "A poly(arginine) polymer, composed of poly(D-arginine) macromolecules." []
synonym: "poly[(R)-arginine]" RELATED [ChEBI:]
synonym: "poly(D-arginine)" RELATED [ChEBI:]
synonym: "poly-D-arginine" RELATED [ChEBI:]
is_a: CHEBI:61487

[Term]
id: CHEBI:61487
name: poly(arginine) polymer
def: "A poly(amide) polymer, composed of poly(arginine) macromolecules." []
synonym: "poly(arginine)" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:53417
name: poly[N-(2-aminoethyl)glycine] macromolecule
def: "A polymer composed of repeating 2-[(2-aminoethyl)amino]acetyl units." []
synonym: "poly[N-(2-aminoethyl)glycine]" RELATED [ChEBI:]
synonym: "poly[iminoethyleneimino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H8N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:61486
name: poly[N-(2-aminoethyl)glycine] polymer
def: "A poly(amide) polymer, composed of poly[N-(2-aminoethyl)glycine] macromolecules." []
synonym: "poly[N-(2-aminoethyl)glycine]" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:53624
name: poly(gamma-benzyl-L-glutamate) macromolecule
def: "A macromolecule composed of repeating gamma-benzyl-L-glutamyl units." []
synonym: "gamma-Benzyl L-glutamate homopolymer" RELATED [ChemIDplus:]
synonym: "Poly(5-benzyl L-glutamate)" RELATED [ChemIDplus:]
synonym: "poly(imino{(1S)-1-[3-(benzyloxy)-3-oxopropyl]-2-oxoethane-1,2-diyl})" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" RELATED [ChemIDplus:]
synonym: "5-Benzyl L-glutamate polymer" RELATED [ChemIDplus:]
synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" RELATED [ChemIDplus:]
synonym: "poly(gamma-benzyl-L-glutamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-poly(benzyl-L-glutamate)" RELATED [SUBMITTER:]
synonym: "PBLG" RELATED [SUBMITTER:]
synonym: "Poly(gamma-benzyl glutamate)" RELATED [ChemIDplus:]
synonym: "gamma-Benzyl L-glutamate polymer" RELATED [ChemIDplus:]
synonym: "Poly(benzyl L-glutamate)" RELATED [ChemIDplus:]
synonym: "Glutamic acid gamma-benzyl ester polymer" RELATED [ChemIDplus:]
synonym: "poly(gamma-benzyl-L-glutamate)" RELATED [ChEBI:]
synonym: "poly(benzyl)-L-glutamate" RELATED [SUBMITTER:]
synonym: "gamma-Benzyl-L-glutamic acid polymer" RELATED [ChemIDplus:]
synonym: "poly-gamma-benzyl-L-glutamate" RELATED [SUBMITTER:]
synonym: "(C12H13NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:61497
name: poly(gamma-benzyl-L-glutamate) polymer
def: "A poly(amide) polymer, composed of poly(gamma-benzyl-L-glutamate) macromolecules." []
synonym: "gamma-poly(benzyl-L-glutamate)" RELATED [ChEBI:]
synonym: "PBLG" RELATED [ChEBI:]
synonym: "Poly(benzyl L-glutamate)" RELATED [ChEBI:]
synonym: "Poly(5-benzyl L-glutamate)" RELATED [ChEBI:]
synonym: "Poly(gamma-benzyl glutamate)" RELATED [ChEBI:]
synonym: "gamma-Benzyl L-glutamate homopolymer" RELATED [ChEBI:]
synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" RELATED [ChEBI:]
synonym: "gamma-Benzyl L-glutamate polymer" RELATED [ChEBI:]
synonym: "gamma-Benzyl-L-glutamic acid polymer" RELATED [ChEBI:]
synonym: "5-Benzyl L-glutamate polymer" RELATED [ChEBI:]
synonym: "Glutamic acid gamma-benzyl ester polymer" RELATED [ChEBI:]
synonym: "poly(gamma-benzyl-L-glutamate)" RELATED [ChEBI:]
synonym: "poly(benzyl)-L-glutamate" RELATED [ChEBI:]
synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" RELATED [ChEBI:]
is_a: CHEBI:61445

[Term]
id: CHEBI:61445
name: poly(amide) polymer
def: "A polymer, composed of poly(amide) macromolecules." []
synonym: "polyamide" RELATED [ChEBI:]
synonym: "poly(amide)" RELATED [ChEBI:]
synonym: "poly(amide)s" RELATED [ChEBI:]
synonym: "polyamides" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:25614
name: nylons
is_a: CHEBI:61445

[Term]
id: CHEBI:62733
name: aromatic amide
def: "An amide in which the amide linkage is bonded directly to an aromatic system." []
synonym: "aromatic amides" RELATED [ChEBI:]
is_a: CHEBI:33655
is_a: CHEBI:32988

[Term]
id: CHEBI:23443
name: cyclic amide
synonym: "cyclic amides" RELATED [ChEBI:]
synonym: "cyclic amide" EXACT [ChEBI:]
is_a: CHEBI:32988

[Term]
id: CHEBI:2634
name: amidine
def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." []
synonym: "Amidines" RELATED [KEGG COMPOUND:]
synonym: "amidines" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidine" EXACT [IUPAC:]
synonym: "amidines" RELATED [ChEBI:]
is_a: CHEBI:51143

[Term]
id: CHEBI:35360
name: sulfinamidine
def: "Amidines of sulfinic acids, RS(=O)OH; thus RS(=NR)NR2." []
synonym: "sulfinamidines" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfinamidines" RELATED [ChEBI:]
is_a: CHEBI:2634

[Term]
id: CHEBI:35361
name: phosphinamidine
def: "An amidine derived from phosphinic acids R2P(=O)OH where the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR." []
synonym: "phosphinamidines" RELATED [ChEBI:]
synonym: "phosphinamidines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:2634

[Term]
id: CHEBI:37831
name: N,N',P,P-tetraphenylphosphinimidic amide
def: "A phosphinamidine that has formula C24H21N2P." []
synonym: "N,N',P,P-tetraphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H21N2P" RELATED FORMULA [ChemIDplus:]
synonym: "N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRDXCFNVTFJMDS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35361

[Term]
id: CHEBI:37833
name: P,P-diphenylphosphinimidic amide
def: "A phosphinamidine having two phenyl groups attached to the phosphorus." []
synonym: "P,P-diphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13N2P" RELATED FORMULA [ChEBI:]
synonym: "NP(=N)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCTLOBNXCWHAJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35361

[Term]
id: CHEBI:35362
name: hydrazide
def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH  by -NRNR2 (R groups are commonly H). (IUPAC)." []
synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazides" RELATED [ChEBI:]
is_a: CHEBI:51143

[Term]
id: CHEBI:35715
name: nitro compound
def: "A compound having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)." []
synonym: "nitro compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143

[Term]
id: CHEBI:35716
name: C-nitro compound
def: "A compound having the nitro group (-NO2) attached to carbon atom." []
synonym: "C-nitro compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35715

[Term]
id: CHEBI:39285
name: chloropicrin
def: "A C-nitro compound that has formula CCl3NO2." []
synonym: "1,1,1-trichloronitromethane" RELATED [NIST Chemistry WebBook:]
synonym: "Chlorpikrin" RELATED [ChemIDplus:]
synonym: "trichloronitromethane" RELATED [NIST Chemistry WebBook:]
synonym: "chloropicrin" EXACT [ChemIDplus:]
synonym: "Trichlornitromethan" RELATED [NIST Chemistry WebBook:]
synonym: "trichloro(nitro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl3NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CCl3NO2/c2-1(3,4)5(6)7" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFHISGNCFUNFFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:51129
name: nitrohydrocarbon
synonym: "nitrohydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:7587
name: nitroalkane
synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitroalkane" EXACT [UniProt:]
synonym: "Nitroalkan" RELATED [ChEBI:]
synonym: "Nitroparaffin" RELATED [ChEBI:]
synonym: "Nitroalkane" EXACT [KEGG COMPOUND:]
synonym: "NO2R" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:51129

[Term]
id: CHEBI:16268
name: nitroethane
alt_id: CHEBI:14659
alt_id: CHEBI:7589
alt_id: CHEBI:25554
alt_id: CHEBI:116697
def: "A nitroalkane that has formula C2H5NO2." []
synonym: "Nitroethan" RELATED [ChEBI:]
synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-nitroethane" RELATED [NIST Chemistry WebBook:]
synonym: "nitroethane" EXACT [UniProt:]
synonym: "Nitroethane" EXACT [KEGG COMPOUND:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H5NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:7587

[Term]
id: CHEBI:51130
name: nitroolefin
synonym: "nitroolefins" RELATED [ChEBI:]
is_a: CHEBI:51129

[Term]
id: CHEBI:50376
name: nitroalkene
def: "A compound of the general structure R2C=C(R)-NO2." []
synonym: "nitroalkenes" RELATED [ChEBI:]
is_a: CHEBI:51130

[Term]
id: CHEBI:51131
name: nitroethene
def: "A nitroalkene having ethenyl as the alkene portion." []
synonym: "nitroethylene" RELATED [NIST Chemistry WebBook:]
synonym: "CH2=CHNO2" RELATED [NIST Chemistry WebBook:]
synonym: "nitroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)C=C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPMXALUWKZHYOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50376

[Term]
id: CHEBI:51132
name: nitroarene
synonym: "nitroarenes" RELATED [ChEBI:]
is_a: CHEBI:51129

[Term]
id: CHEBI:38780
name: N-nitro compound
def: "A compound having the nitro group (-NO2) attached to a nitrogen atom." []
synonym: "N-nitro compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35715

[Term]
id: CHEBI:25543
name: nitramine
def: "Amines substituted at N with a nitro group (a contracted form of N-nitroamines); they are thus amides of nitric acid, and the class is composed of nitramide, O2NNH2, and its derivatives formed by substitution." []
synonym: "nitramines" RELATED [ChEBI:]
synonym: "N-nitroamines" RELATED [IUPAC:]
synonym: "nitramines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38780

[Term]
id: CHEBI:22893
name: bis(hydroxymethyl)nitramine
def: "A nitramine that has formula C2H6N2O4." []
synonym: "(nitroimino)dimethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OCN(CO)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRZHBAUINPFLED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25543

[Term]
id: CHEBI:24722
name: hydroxymethylnitramine
def: "A nitramine that has formula CH4N2O3." []
synonym: "(nitroamino)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4N2O3" RELATED FORMULA [ChEBI:]
synonym: "OCN[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEXGCOGOSZPCEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25543

[Term]
id: CHEBI:25296
name: methylenedinitramine
def: "A nitramine that has formula CH4N4O4." []
synonym: "MEDINA" RELATED [ChemIDplus:]
synonym: "N,N'-dinitromethanediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene dinitramine" RELATED [ChemIDplus:]
synonym: "CH4N4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)NCN[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSMJRIUFXFAZSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25543

[Term]
id: CHEBI:28950
name: N-methyl-N-picrylnitramine
alt_id: CHEBI:25542
synonym: "CN(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGUIVNYEYSCPNI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25543

[Term]
id: CHEBI:29273
name: nitramide
def: "A nitramine that has formula H2N2O2." []
synonym: "dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(NH2)O2" RELATED [IUPAC:]
synonym: "amidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitramide" EXACT [IUPAC:]
synonym: "nitric amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2NH2" RELATED [IUPAC:]
synonym: "H2N2O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "H2N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2N2O2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFDJOSRHYKHMOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25543

[Term]
id: CHEBI:16037
name: 2-nitropropane
alt_id: CHEBI:1226
alt_id: CHEBI:19727
alt_id: CHEBI:11632
alt_id: CHEBI:44443
def: "A nitro compound that has formula C3H7NO2." []
synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitropropane" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[N+]([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35715

[Term]
id: CHEBI:35800
name: nitroso compound
def: "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen." []
synonym: "nitroso compounds" RELATED [ChEBI:]
is_a: CHEBI:51143

[Term]
id: CHEBI:35803
name: nitrosamine
def: "N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant." []
synonym: "nitrosamines" RELATED [ChEBI:]
synonym: "N-Nitroso amines" RELATED [IUPAC:]
is_a: CHEBI:35800

[Term]
id: CHEBI:34873
name: N-nitrosodiethylamine
def: "A nitrosamine that has formula C4H10N2O." []
synonym: "N,N-diethylnitrosoamine" RELATED [ChemIDplus:]
synonym: "N-Nitrosodiethylamine" EXACT [KEGG COMPOUND:]
synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DEN" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-diethylnitrosamine" RELATED [ChemIDplus:]
synonym: "1,1-diethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "Diethylnitrosamine" RELATED [KEGG COMPOUND:]
synonym: "diethylnitrosoamine" RELATED [ChemIDplus:]
synonym: "DANA" RELATED [NIST Chemistry WebBook:]
synonym: "NDEA" RELATED [KEGG COMPOUND:]
synonym: "C4H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WBNQDOYYEUMPFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35803

[Term]
id: CHEBI:35807
name: N-nitrosodimethylamine
alt_id: CHEBI:21778
alt_id: CHEBI:34874
def: "A nitrosamine that has formula C2H6N2O." []
synonym: "Dimethylnitrosoamine" RELATED [ChemIDplus:]
synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus:]
synonym: "DMN" RELATED [ChemIDplus:]
synonym: "N,N-Dimethylnitrosamine" RELATED [ChemIDplus:]
synonym: "1,1-Dimethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:]
synonym: "N-Nitrosodimethylamine" EXACT [KEGG COMPOUND:]
synonym: "Dimethylnitrosamine" RELATED [KEGG COMPOUND:]
synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35803

[Term]
id: CHEBI:50722
name: nitrosoethane
alt_id: CHEBI:50721
alt_id: CHEBI:44495
def: "A nitroso compound that has formula C2H5NO." []
synonym: "C2H5NO" RELATED [NIST Chemistry WebBook:]
synonym: "nitrosoethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITROSOETHANE" EXACT [PDBeChem:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "CCN=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFYCAQIXDKZDTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35800

[Term]
id: CHEBI:25234
name: 1-methoxy-N-nitrosodiethylamine
def: "A nitroso compound that has formula C5H12N2O2." []
synonym: "N-ethyl-1-methoxy-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(N=O)C(C)OC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCUKVUVLSDGDEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35800

[Term]
id: CHEBI:37381
name: nitrogen halide
is_a: CHEBI:51143
is_a: CHEBI:37380

[Term]
id: CHEBI:30231
name: nitrogen trifluoride
def: "A nitrogen halide that has formula F3N." []
synonym: "trifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NF3]" RELATED [IUPAC:]
synonym: "NF3" RELATED [IUPAC:]
synonym: "trifluoroamine" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "trifluoroammonia" RELATED [NIST Chemistry WebBook:]
synonym: "nitrogen trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoroazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3N" RELATED FORMULA [ChEBI:]
synonym: "FN(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F3N/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVGCUCJTUSOZKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37381

[Term]
id: CHEBI:37382
name: nitrogen trichloride
def: "A nitrogen halide that has formula Cl3N." []
synonym: "nitrogen trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen chloride" RELATED [ChemIDplus:]
synonym: "trichloramine" RELATED [NIST Chemistry WebBook:]
synonym: "trichloridonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NCl3]" RELATED [MolBase:]
synonym: "NCl3" RELATED [IUPAC:]
synonym: "Agene" RELATED [ChemIDplus:]
synonym: "trichloroazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3N" RELATED FORMULA [ChEBI:]
synonym: "ClN(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl3N/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEHKBHWEUPXBCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37381

[Term]
id: CHEBI:37383
name: chlorodifluoroamine
def: "A nitrogen halide that has formula ClF2N." []
synonym: "chloridodifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorodifluoroazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorodifluoramine" RELATED [NIST Chemistry WebBook:]
synonym: "chloro(difluoro)amine" RELATED [IUPAC:]
synonym: "NCl2F" RELATED [IUPAC:]
synonym: "chlorodifluoroamine" EXACT [NIST Chemistry WebBook:]
synonym: "difluorochloroamine" RELATED [NIST Chemistry WebBook:]
synonym: "chlorodifluoroammonia" RELATED [ChemIDplus:]
synonym: "nitrogen chloride difluoride" RELATED [NIST Chemistry WebBook:]
synonym: "ClF2N" RELATED FORMULA [ChEBI:]
synonym: "FN(F)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF2N/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOUHCMXEAFYSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37381

[Term]
id: CHEBI:37390
name: azoxy compound
def: "An N-oxide of an azo compound of structure RN=N(+)(O(-))R." []
synonym: "compose azoxyque" RELATED [IUPAC:]
synonym: "azoxy compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143

[Term]
id: CHEBI:29323
name: methylazoxymethanol
alt_id: CHEBI:13273
alt_id: CHEBI:6868
def: "An azoxy compound that has formula C2H6N2O2." []
synonym: "(methyl-ONN-azoxy)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylazoxymethanol" EXACT [KEGG COMPOUND:]
synonym: "CH3-N(O)=N-CH2OH" RELATED [KEGG COMPOUND:]
synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\[N+]([O-])=N\\CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJNBRIBHKLJMAG-ARJAWSKDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37390

[Term]
id: CHEBI:17467
name: 4-(dimethylamino)phenylazoxybenzene
alt_id: CHEBI:1772
alt_id: CHEBI:11941
def: "An azoxy compound that has formula C14H15N3O." []
synonym: "N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline" RELATED [ChEBI:]
synonym: "1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Dimethylamino)phenylazoxybenzene" EXACT [KEGG COMPOUND:]
synonym: "C14H15N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccc(cc1)\\N=[N+](/[O-])c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-" RELATED InChI [ChEBI:]
synonym: "InChIKey=AVLLFBZLCFQWSX-ICFOKQHNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37390

[Term]
id: CHEBI:51865
name: azoxybenzene
def: "An azoxy compound that has formula C12H10N2O." []
synonym: "1,2-diphenyldiazene 1-oxide" RELATED [NIST Chemistry WebBook:]
synonym: "(phenyl-NNO-azoxy)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenyldiazene oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azoxybenzol" RELATED [ChemIDplus:]
synonym: "diphenyldiazene 1-oxide" RELATED [ChemIDplus:]
synonym: "azoxybenzide" RELATED [ChemIDplus:]
synonym: "C12H10N2O" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAUZCKBSTZFWCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37390

[Term]
id: CHEBI:51866
name: trans-azoxybenzene
def: "An azoxybenzene that has formula C12H10N2O." []
synonym: "[(Z)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O" RELATED FORMULA [ChEBI:]
synonym: "[O-]\\[N+](c1ccccc1)=N/c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13-" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAUZCKBSTZFWCT-YPKPFQOOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51865

[Term]
id: CHEBI:51868
name: cis-azoxybenzene
def: "An azoxybenzene that has formula C12H10N2O." []
synonym: "[(E)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N2O" RELATED FORMULA [ChEBI:]
synonym: "[O-]\\[N+](c1ccccc1)=N\\c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAUZCKBSTZFWCT-BUHFOSPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51865

[Term]
id: CHEBI:24709
name: hydroxylamines
def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives." []
is_a: CHEBI:51143

[Term]
id: CHEBI:50882
name: nitride
synonym: "nitrides" RELATED [ChEBI:]
is_a: CHEBI:51143

[Term]
id: CHEBI:50883
name: boron nitride
def: "A nitride that has formula BN." []
synonym: "boron nitride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BN]" RELATED [MolBase:]
synonym: "nitrure de bore" RELATED [ChEBI:]
synonym: "Elbor" RELATED [ChemIDplus:]
synonym: "Bornitrid" RELATED [ChEBI:]
synonym: "nitruro de boro" RELATED [ChEBI:]
synonym: "BN" RELATED FORMULA [ChEBI:]
synonym: "B#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BN/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PZNSFCLAULLKQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50882

[Term]
id: CHEBI:50872
name: boron nitride nanotube
def: "A nanotube consisting of boron nitride." []
synonym: "BN nanotube" RELATED [ChEBI:]
synonym: "BNNT" RELATED [ChEBI:]
synonym: "BN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50883

[Term]
id: CHEBI:50884
name: aluminium nitride
def: "A nitride that has formula AlN." []
synonym: "aluminum nitride" RELATED [NIST Chemistry WebBook:]
synonym: "AlN" RELATED FORMULA [ChEBI:]
synonym: "N#[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al.N" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIGFYZPCRLYGLF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50882

[Term]
id: CHEBI:50878
name: aluminium nitride nanotube
def: "A nanotube consisting of aluminium nitride." []
synonym: "AlN nanotube" RELATED [ChEBI:]
synonym: "aluminum nitride nanotube" RELATED [ChEBI:]
synonym: "AlN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50884

[Term]
id: CHEBI:37756
name: disulfur dinitride
def: "An inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30degreeC." []
synonym: "disulfur dinitride" EXACT [NIST Chemistry WebBook:]
synonym: "N2S2" RELATED FORMULA [ChEBI:]
synonym: "S1N=S=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N2S2/c1-3-2-4-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGFWWXXKPBDJAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596
is_a: CHEBI:26835
is_a: CHEBI:50882

[Term]
id: CHEBI:26082
name: phosphorus molecular entity
synonym: "phosphorus molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33302

[Term]
id: CHEBI:35883
name: phosphine
def: "Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane." []
synonym: "fosfinas" RELATED [IUPAC:]
synonym: "phosphines" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphines" RELATED [ChEBI:]
is_a: CHEBI:26082

[Term]
id: CHEBI:35884
name: primary phosphine
def: "A compound derived from phosphane by substituting one hydrogen atom by a hydrocarbyl group." []
synonym: "phospnines primaires" RELATED [IUPAC:]
synonym: "fosfinas primarias" RELATED [IUPAC:]
synonym: "fosfina primaria" RELATED [IUPAC:]
synonym: "primary phosphines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35883

[Term]
id: CHEBI:35887
name: methylphosphine
def: "A primary phosphine that has formula CH5P." []
synonym: "MePH2" RELATED [ChEBI:]
synonym: "methylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "CH5P" RELATED FORMULA [ChEBI:]
synonym: "CP" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5P/c1-2/h2H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35884

[Term]
id: CHEBI:35889
name: ethylphosphine
def: "A primary phosphine that has formula C2H7P." []
synonym: "Ethylphosphin" RELATED [ChEBI:]
synonym: "ethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "EtPH2" RELATED [ChEBI:]
synonym: "C2H7P" RELATED FORMULA [ChEBI:]
synonym: "CCP" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7P/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JLHMVTORNNQCRM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35884

[Term]
id: CHEBI:35891
name: propylphosphine
def: "A primary phosphine that has formula C3H9P." []
synonym: "PrPH2" RELATED [ChEBI:]
synonym: "propylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-propylphosphine" RELATED [Patent:]
synonym: "C3H9P" RELATED FORMULA [ChEBI:]
synonym: "CCCP" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9P/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNOBHPBYUHDMQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35884

[Term]
id: CHEBI:35885
name: secondary phosphine
def: "A compound derived from phosphane by substituting two hydrogen atoms by hydrocarbyl groups." []
synonym: "phosphines secondaires" RELATED [IUPAC:]
synonym: "fosfinas secundarias" RELATED [IUPAC:]
synonym: "fosfina secundaria" RELATED [IUPAC:]
synonym: "secondary phosphines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35883

[Term]
id: CHEBI:35888
name: dimethylphosphine
def: "A secondary phosphine that has formula C2H7P." []
synonym: "dimethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2PH" RELATED [NIST Chemistry WebBook:]
synonym: "dimethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "Me2PH" RELATED [ChEBI:]
synonym: "C2H7P" RELATED FORMULA [ChEBI:]
synonym: "[H]P(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7P/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35885

[Term]
id: CHEBI:35886
name: tertiary phosphine
def: "A compound derived from phosphane by substituting three hydrogen atoms by hydrocarbyl groups." []
synonym: "fosfinas terciarias" RELATED [IUPAC:]
synonym: "fosfina terciaria" RELATED [IUPAC:]
synonym: "tertiary phosphines" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphines tertiaires" RELATED [IUPAC:]
is_a: CHEBI:35883

[Term]
id: CHEBI:39971
name: triethylphosphine
alt_id: CHEBI:39962
alt_id: CHEBI:30383
def: "A tertiary phosphine that has formula C6H15P." []
synonym: "TRIETHYLPHOSPHANE" RELATED [PDBeChem:]
synonym: "triethylphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEt3" RELATED [ChEBI:]
synonym: "triethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "triethyl phosphine" RELATED [ChemIDplus:]
synonym: "C6H15P" RELATED FORMULA [ChEBI:]
synonym: "CCP(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RXJKFRMDXUJTEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35886

[Term]
id: CHEBI:30671
name: dimethyl(phenyl)phosphine
def: "A tertiary phosphine that has formula C8H11P." []
synonym: "Me2PPh" RELATED [IUPAC:]
synonym: "dimethylphenylphosphine" RELATED [NIST Chemistry WebBook:]
synonym: "[PMe2Ph]" RELATED [IUPAC:]
synonym: "dimethyl(phenyl)phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11P" RELATED FORMULA [ChEBI:]
synonym: "CP(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HASCQPSFPAKVEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35886

[Term]
id: CHEBI:35890
name: trimethylphosphine
def: "A tertiary phosphine that has formula C3H9P." []
synonym: "Me3P" RELATED [ChEBI:]
synonym: "trimethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMe3" RELATED [ChEBI:]
synonym: "trimethylphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethyl phosphine" RELATED [ChemIDplus:]
synonym: "(CH3)3P" RELATED [NIST Chemistry WebBook:]
synonym: "C3H9P" RELATED FORMULA [ChEBI:]
synonym: "CP(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9P/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35886

[Term]
id: CHEBI:35892
name: phosphoranes
def: "lambda(5)-phosphane and its hydrocarbyl derivatives. By extension the term also applies to phosphonium ylides." []
synonym: "phosphoranes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26082

[Term]
id: CHEBI:36360
name: phosphorus oxoacids and derivatives
is_a: CHEBI:26082

[Term]
id: CHEBI:26044
name: phosphinic acids
is_a: CHEBI:36360

[Term]
id: CHEBI:23814
name: dimethylphosphinic acid
def: "A phosphinic acid that has formula C2H7O2P." []
synonym: "dimethylphosphinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7O2P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP(C)(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GOJNABIZVJCYFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26044

[Term]
id: CHEBI:37832
name: diphenylphosphinic acid
def: "A phosphinic acid that has formula C12H11O2P." []
synonym: "Hydroxydiphenylphosphine oxide" RELATED [ChemIDplus:]
synonym: "diphenylphosphinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11O2P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEQVQKJCLJBTKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26044

[Term]
id: CHEBI:52136
name: phosphinothricin
alt_id: CHEBI:8139
alt_id: CHEBI:45066
def: "A phosphinic acid that has formula C5H12NO4P." []
synonym: "3-Amino-3-carboxypropylmethylphosphinic acid" RELATED [ChemIDplus:]
synonym: "glufosinate" RELATED [ChemIDplus:]
synonym: "DL-2-Amino-4-(methylphosphino)butanoic acid" RELATED [ChemIDplus:]
synonym: "2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphinothricin" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [KEGG COMPOUND:]
synonym: "PHOSPHINOTHRICIN" EXACT [PDBeChem:]
synonym: "C5H12NO4P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IAJOBQBIJHVGMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26044
relationship: is_conjugate_acid_of CHEBI:58882

[Term]
id: CHEBI:26069
name: phosphonic acids
def: "HP(=O)(OH)2  (phosphonic acid) and its P-substituted derivatives." []
synonym: "phosphonic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36360

[Term]
id: CHEBI:52741
name: (2-chloroethyl)phosphonic acid
def: "A phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom." []
synonym: "Ethephon" RELATED BRAND_NAME [SUBMITTER:]
synonym: "2-Chloraethyl-phosphonsaeure" RELATED [ChemIDplus:]
synonym: "2-Cepa" RELATED [ChemIDplus:]
synonym: "(2-chloroethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylphosphonic acid" RELATED [ChemIDplus:]
synonym: "2-Chloroethanephosphonic acid" RELATED [ChemIDplus:]
synonym: "Acide chloro-2-ethyl-phosphonique" RELATED [ChemIDplus:]
synonym: "C2H6ClO3P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)CCCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UDPGUMQDCGORJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:219815
name: 4-[(2-aminophenyl)thio]butylphosphonic acid
alt_id: CHEBI:44527
def: "A phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties." []
synonym: "4-(2-aminophenylthio)-butylphosphonic acid" RELATED [ChEBI:]
synonym: "{4-[(2-aminophenyl)sulfanyl]butyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16NO3PS" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1SCCCCP(O)(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=POZPBCXLYRZUTO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26069

[Term]
id: CHEBI:37349
name: phosphorus oxide
synonym: "phosphorus oxides" RELATED [ChEBI:]
synonym: "oxides of phosphorus" RELATED [ChEBI:]
is_a: CHEBI:26082

[Term]
id: CHEBI:37372
name: tetraphosphorus hexaoxide
def: "A phosphorus oxide that has formula O6P4." []
synonym: "Phosphortrioxid" RELATED [ChEBI:]
synonym: "phosphorus oxide" RELATED [NIST Chemistry WebBook:]
synonym: "P4O6" RELATED [IUPAC:]
synonym: "(P2O3)2" RELATED [ChEBI:]
synonym: "Phosphor(III)-oxid" RELATED [ChEBI:]
synonym: "tetraphosphorus hexaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(III) oxide" RELATED [IUPAC:]
synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane" RELATED [NIST Chemistry WebBook:]
synonym: "O6P4" RELATED FORMULA [ChEBI:]
synonym: "o1p2op3op1op(o2)o3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9" RELATED InChI [ChEBI:]
synonym: "InChIKey=VSAISIQCTGDGPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37349

[Term]
id: CHEBI:37376
name: tetraphosphorus decaoxide
def: "A phosphorus oxide that has formula O10P4." []
synonym: "phosphoric anhydride" RELATED [NIST Chemistry WebBook:]
synonym: "P4O10" RELATED [IUPAC:]
synonym: "tetraphosphorus decaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane 1,3,5,7-tetraoxide" RELATED [ChEBI:]
synonym: "phosphorus(V) oxide" RELATED [IUPAC:]
synonym: "phosphorus pentoxide" RELATED [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphorus pentoxide" RELATED [NIST Chemistry WebBook:]
synonym: "Phosphorpentoxid" RELATED [ChEBI:]
synonym: "Phosphor(V)-oxid" RELATED [ChEBI:]
synonym: "(P2O5)2" RELATED [NIST Chemistry WebBook:]
synonym: "O10P4" RELATED FORMULA [ChEBI:]
synonym: "O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12" RELATED InChI [ChEBI:]
synonym: "InChIKey=DLYUQMMRRRQYAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37349

[Term]
id: CHEBI:33124
name: oxidophosphorus(1+)
def: "A phosphorus oxide that has formula OP." []
synonym: "oxidophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO(+)" RELATED [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "[O+]#P" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/OP/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OWAFMGZRZPLCGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37349

[Term]
id: CHEBI:50536
name: phosphorus coordination entity
synonym: "phosphorus coordination entity" EXACT [ChEBI:]
synonym: "phosphorus coordination entities" RELATED [ChEBI:]
synonym: "phosphorus coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:26082

[Term]
id: CHEBI:37378
name: phosphorus halide
synonym: "phosphorus halides" RELATED [ChEBI:]
synonym: "phosphorus halide" EXACT [ChEBI:]
is_a: CHEBI:37380
is_a: CHEBI:50536

[Term]
id: CHEBI:30335
name: phosphorus pentachloride
def: "A phosphorus halide that has formula Cl5P." []
synonym: "pentachloro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PCl5]" RELATED [MolBase:]
synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCl5" RELATED [ChEBI:]
synonym: "Cl5P" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHZYTMXLRWXGPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30202
name: phosphorus pentafluoride
def: "A phosphorus halide that has formula F5P." []
synonym: "phosphorus(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PF5]" RELATED [IUPAC:]
synonym: "PF5" RELATED [IUPAC:]
synonym: "F5P" RELATED FORMULA [ChEBI:]
synonym: "FP(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBCUTHMOOONNBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30205
name: phosphorus trifluoride
def: "A phosphorus halide that has formula F3P." []
synonym: "trifluorophosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PF3]" RELATED [MolBase:]
synonym: "PF3" RELATED [IUPAC:]
synonym: "phosphorus trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3P" RELATED FORMULA [ChEBI:]
synonym: "FP(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F3P/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKFBZNUBXWCCHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30334
name: phosphorus trichloride
def: "A phosphorus halide that has formula Cl3P." []
synonym: "phosphorus(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCl3" RELATED [IUPAC:]
synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PCl3]" RELATED [MolBase:]
synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3P" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl3P/c1-4(2)3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAIAAWCVCHQXDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30203
name: tetrafluorophosphate(1-)
def: "A phosphorus halide that has formula F4P." []
synonym: "tetrafluorophosphanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PF4](-)" RELATED [ChEBI:]
synonym: "tetrafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF4(-)" RELATED [IUPAC:]
synonym: "PF4-" RELATED [NIST Chemistry WebBook:]
synonym: "F4P" RELATED FORMULA [ChEBI:]
synonym: "F[P-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4P/c1-5(2,3)4/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GAKJPRUKTVKWNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30201
name: hexafluorophosphate(1-)
def: "A phosphorus halide that has formula F6P." []
synonym: "hexafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF6(-)" RELATED [IUPAC:]
synonym: "[PF6](-)" RELATED [IUPAC:]
synonym: "hexafluoro-lambda(5)-phosphanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6P" RELATED FORMULA [ChEBI:]
synonym: "F[P-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6P/c1-7(2,3,4,5)6/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJQLCJWAZJINEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37378

[Term]
id: CHEBI:30336
name: phosphoryl trichloride
def: "A phosphorus coordination entity that has formula Cl3OP." []
synonym: "Phosphorylchlorid" RELATED [ChEBI:]
synonym: "[PCl3O]" RELATED [IUPAC:]
synonym: "phosphorus trichloride oxide" RELATED [IUPAC:]
synonym: "Phosphortrichloridoxid" RELATED [ChEBI:]
synonym: "Phosphoroxychlorid" RELATED [ChEBI:]
synonym: "phosphorus oxychloride" RELATED [NIST Chemistry WebBook:]
synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "POCl3" RELATED [NIST Chemistry WebBook:]
synonym: "phosphoryl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "phosphoric trichloride" RELATED [NIST Chemistry WebBook:]
synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(V) trichloride oxide" RELATED [NIST Chemistry WebBook:]
synonym: "trichlorure de phosphoryle" RELATED [ChEBI:]
synonym: "Phosphoroxidchlorid" RELATED [ChEBI:]
synonym: "Cl3OP" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl3OP/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHXFXVLFKHQFAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50536

[Term]
id: CHEBI:22632
name: arsenic molecular entity
synonym: "arsenic molecular entity" EXACT [ChEBI:]
synonym: "arsenic molecular entities" RELATED [ChEBI:]
synonym: "arsenic compounds" RELATED [ChEBI:]
is_a: CHEBI:33302

[Term]
id: CHEBI:22637
name: arsine
def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." []
synonym: "arsine" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsines" RELATED [ChEBI:]
synonym: "arsines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22632

[Term]
id: CHEBI:33406
name: organoarsenic compound
synonym: "organoarsenic compound" EXACT [ChEBI:]
synonym: "organoarsenic compounds" RELATED [ChEBI:]
is_a: CHEBI:22632

[Term]
id: CHEBI:25276
name: methylarsinous acid
is_a: CHEBI:33406

[Term]
id: CHEBI:23808
name: dimethylarsinous acid
def: "A methylarsinous acid that has formula C2H7AsO." []
synonym: "dimethylarsinous acid" EXACT [ChEBI:]
synonym: "[As(CH3)2(OH)]" RELATED [ChEBI:]
synonym: "Me2AsOH" RELATED [ChEBI:]
synonym: "dimethylarsinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7AsO" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VDEGQTCMQUFPFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25276

[Term]
id: CHEBI:30628
name: 1,2-phenylenebis(dimethylarsane)
def: "An organoarsenic compound that has formula C10H16As2." []
synonym: "benzene-1,2-diylbis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diars" RELATED [IUPAC:]
synonym: "o-phenylenebis(dimethylarsine)" RELATED [IUPAC:]
synonym: "1,2-phenylenebis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-phenylenebis(dimethylarsine)" RELATED [IUPAC:]
synonym: "2-Phenylene-bis-dimethylarsine" RELATED [ChemIDplus:]
synonym: "C10H16As2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)c1ccccc1[As](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HUBWRAMPQVYBRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:50956
name: organoarsonic acid anion
synonym: "organoarsonic acid anions" RELATED [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:16005
name: methylarsonate(2-)
alt_id: CHEBI:25277
alt_id: CHEBI:14596
def: "An organoarsonic acid anion that has formula CH3AsO3." []
synonym: "MeAsO3(2-)" RELATED [ChEBI:]
synonym: "[As(CH3)O3](2-)" RELATED [ChEBI:]
synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3AsO3" RELATED FORMULA [ChEBI:]
synonym: "C[As]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:33409
is_a: CHEBI:50956

[Term]
id: CHEBI:36048
name: arsanilate(1-)
def: "The conjugate base of arsenilic acid." []
synonym: "hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7AsNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49477
is_a: CHEBI:50956

[Term]
id: CHEBI:33409
name: methylarsonate(1-)
def: "An organoarsonic acid anion that has formula CH4AsO3." []
synonym: "[As(CH3)O2(OH)](-)" RELATED [ChEBI:]
synonym: "MeAsO2(OH)(-)" RELATED [ChEBI:]
synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4AsO3" RELATED FORMULA [ChEBI:]
synonym: "C[As](O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:16005
relationship: is_conjugate_base_of CHEBI:29852
is_a: CHEBI:50956

[Term]
id: CHEBI:50957
name: organoarsonic acid salt
is_a: CHEBI:33406

[Term]
id: CHEBI:50952
name: arsphenamine trimer
def: "An organoarsenic compound that has formula C18H18As3N3O3." []
synonym: "4,4',4''-triarsirane-1,2,3-triyltris(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H18As3N3O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H18As3N3O3/c22-13-7-10(1-4-16(13)25)19-20(11-2-5-17(26)14(23)8-11)21(19)12-3-6-18(27)15(24)9-12/h1-9,25-27H,22-24H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONVRGHLGSHUFDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:50951
name: arsphenamine pentamer
def: "An organoarsenic compound that has formula C30H30As5N5O5." []
synonym: "4,4',4'',4''',4''''-pentarsolane-1,2,3,4,5-pentaylpentakis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H30As5N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(ccc1O)[As]1[As]([As]([As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H30As5N5O5/c36-21-11-16(1-6-26(21)41)31-32(17-2-7-27(42)22(37)12-17)34(19-4-9-29(44)24(39)14-19)35(20-5-10-30(45)25(40)15-20)33(31)18-3-8-28(43)23(38)13-18/h1-15,41-45H,36-40H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QKDVYBBXPCCURL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:35840
name: arsoranes
def: "lambda(5)-arsane and its hydrocarbyl derivatives. By extension the term also applies to arsonium ylides." []
synonym: "arsoranes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22632

[Term]
id: CHEBI:35843
name: arsine oxides
def: "H3As=O and its hydrocarbyl derivatives." []
synonym: "arsine oxides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:22632

[Term]
id: CHEBI:35844
name: arsine oxide
def: "A member of the arsine oxides that has formula AsH3O." []
synonym: "arsane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3As=O" RELATED [IUPAC:]
synonym: "arsine oxide" EXACT [IUPAC:]
synonym: "AsH3O" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])([H])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsH3O/c1-2/h1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXKRDMQZBMZKKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35843

[Term]
id: CHEBI:30277
name: arsinoyl group
synonym: "oxo-lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-AsH2O" RELATED [IUPAC:]
synonym: "arsinoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:27131
name: trimethylarsine oxide
def: "An arsine oxide that has formula C3H9AsO." []
synonym: "trimethylarsane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylarsine oxide" EXACT [UM-BBD:]
synonym: "(CH3)3As=O" RELATED [IUPAC:]
synonym: "C3H9AsO" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWOWJQPAYGEFFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35843

[Term]
id: CHEBI:50527
name: arsenic oxide
synonym: "arsenic oxides" RELATED [ChEBI:]
is_a: CHEBI:22632

[Term]
id: CHEBI:30621
name: diarsenic trioxide
def: "An arsenic oxide that has formula As2O3." []
synonym: "arsenic(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsenic trioxide" RELATED [ChemIDplus:]
synonym: "Acide arsenieux" RELATED [ChemIDplus:]
synonym: "White arsenic" RELATED [ChemIDplus:]
synonym: "As2O3" RELATED [IUPAC:]
synonym: "diarsenic trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anhydride arsenieux" RELATED [ChemIDplus:]
synonym: "Arsenous oxide anhydride" RELATED [ChemIDplus:]
synonym: "Diarsenic oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Arsenigen saure" RELATED [ChemIDplus:]
synonym: "Arsenic blanc" RELATED [ChemIDplus:]
synonym: "Arsenous oxide" RELATED [ChemIDplus:]
synonym: "As2O3" RELATED FORMULA [ChEBI:]
synonym: "O1[As]2O[As]3O[As]1O[As](O2)O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=KTTMEOWBIWLMSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50527

[Term]
id: CHEBI:50954
name: diarsenes
def: "Compounds with structure RAs=AsR." []
is_a: CHEBI:22632

[Term]
id: CHEBI:50953
name: 4,4'-diarsene-1,2-diylbis(2-aminophenol)
def: "A diarsene that has formula C12H12As2N2O2." []
synonym: "4,4'-diarsene-1,2-diylbis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12As2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50954
relationship: is_conjugate_base_of CHEBI:50958

[Term]
id: CHEBI:50958
name: 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium)
def: "A diarsene that has formula C12H14As2N2O2." []
synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14As2N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2/p+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYSA-P" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50954
relationship: is_conjugate_acid_of CHEBI:50953

[Term]
id: CHEBI:59651
name: arseno-mycothiol
def: "The dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid." []
synonym: "arsenomycothiol" RELATED [ChEBI:]
synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsono-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H31AsN2O15S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFFVRAZTLALLGR-FQBKTPCVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22632
relationship: is_conjugate_acid_of CHEBI:59653

[Term]
id: CHEBI:36919
name: antimony molecular entity
synonym: "antimony compounds" RELATED [ChEBI:]
synonym: "antimony molecular entity" EXACT [ChEBI:]
synonym: "antimony molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33302

[Term]
id: CHEBI:36922
name: elemental antimony
is_a: CHEBI:36919

[Term]
id: CHEBI:30303
name: diantimony
def: "An elemental antimony that has formula Sb2." []
synonym: "Sb2" RELATED [ChEBI:]
synonym: "diantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sb#Sb" RELATED [ChEBI:]
synonym: "Sb2" RELATED FORMULA [ChEBI:]
synonym: "[Sb]#[Sb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Sb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUOBERCRSABHOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36922

[Term]
id: CHEBI:30304
name: antimony(0)
synonym: "Sbn" RELATED [IUPAC:]
synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sb(0)" RELATED [ChEBI:]
synonym: "antimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antimony, metallic" RELATED [ChemIDplus:]
synonym: "Stibium metallicum" RELATED [ChemIDplus:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36922

[Term]
id: CHEBI:52624
name: antimony-121 atom
def: "The stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2." []
synonym: "antimony-121" EXACT IUPAC_NAME [IUPAC:]
synonym: "(121)51Sb" RELATED [IUPAC:]
synonym: "antimony-121" RELATED [ChEBI:]
synonym: "(121)Sb" RELATED [IUPAC:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[121Sb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30304
is_a: CHEBI:30513

[Term]
id: CHEBI:52626
name: antimony-123 atom
def: "The stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2." []
synonym: "(123)51Sb" RELATED [IUPAC:]
synonym: "antimony-123" RELATED [ChEBI:]
synonym: "antimony-123" EXACT IUPAC_NAME [IUPAC:]
synonym: "(123)Sb" RELATED [IUPAC:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[123Sb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30304
is_a: CHEBI:30513

[Term]
id: CHEBI:38939
name: antimony sodium thioglycollate
def: "An antimony molecular entity that has formula C8H10K2O15Sb2." []
synonym: "sodium [(5-oxo-1,3,2-oxathiastibolan-2-yl)thio]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimony sodium thioacetate" RELATED [ChemIDplus:]
synonym: "antimony sodium thioglycollate" EXACT [ChemIDplus:]
synonym: "((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt" RELATED [ChemIDplus:]
synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKNQDJJWKSXPRU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36919

[Term]
id: CHEBI:50007
name: antimony coordination entity
synonym: "antimony coordination entities" RELATED [ChEBI:]
synonym: "antimony coordination compounds" RELATED [ChEBI:]
synonym: "antimony coordination entity" EXACT [ChEBI:]
is_a: CHEBI:36919

[Term]
id: CHEBI:50002
name: undecafluorodiantimonate(1-)
def: "An antimony coordination entity that has formula F11Sb2." []
synonym: "undecafluorodiantimonate(V)" RELATED [ChEBI:]
synonym: "[Sb2F11](-)" RELATED [IUPAC:]
synonym: "[(SbF5)2(mu-F)](-)" RELATED [IUPAC:]
synonym: "[F5Sb-F-SbF5](-)" RELATED [ChEBI:]
synonym: "mu-fluorido-bis(pentafluoridoantimonate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F11Sb2" RELATED FORMULA [ChEBI:]
synonym: "F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRDMQOXNRIWIBJ-UHFFFAOYSA-D" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50007

[Term]
id: CHEBI:31224
name: disodium bis[mu-tartrato(4-)]diantimonate(2-)
def: "An antimony coordination entity that has formula C8H4Na2O12Sb2." []
synonym: "antimony sodium tartrate" RELATED [ChemIDplus:]
synonym: "diantimony ditartrate disodium" RELATED [ChemIDplus:]
synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumantimonyltartrat" RELATED [ChemIDplus:]
synonym: "antimonyl sodium tartrate" RELATED [ChemIDplus:]
synonym: "Stibnal" RELATED [ChEBI:]
synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" RELATED [IUPAC:]
synonym: "sodium tartar emetic" RELATED [ChemIDplus:]
synonym: "C8H4Na2O12Sb2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZVPADYOEPQJSP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50007

[Term]
id: CHEBI:37196
name: bismuth molecular entity
synonym: "bismuth molecular entity" EXACT [ChEBI:]
synonym: "bismuth molecular entities" RELATED [ChEBI:]
synonym: "bismuth compounds" RELATED [ChEBI:]
is_a: CHEBI:33302

[Term]
id: CHEBI:37200
name: organobismuth compound
def: "An organobismuth compound is formally a compound containing at least one carbon-bismuth bond." []
synonym: "organobismuth compound" EXACT [ChEBI:]
synonym: "organobismuth compounds" RELATED [ChEBI:]
is_a: CHEBI:37196

[Term]
id: CHEBI:37384
name: bismuth coordination entity
synonym: "bismuth coordination entities" RELATED [ChEBI:]
synonym: "bismuth coordination compounds" RELATED [ChEBI:]
synonym: "bismuth coordination entity" EXACT [ChEBI:]
is_a: CHEBI:37196
is_a: CHEBI:36562

[Term]
id: CHEBI:31292
name: bismuth subgallate
def: "A bismuth coordination entity that has formula C7H5BiO6." []
synonym: "Dermatol" RELATED [KEGG DRUG:]
synonym: "basisches Wismutgallat" RELATED [ChemIDplus:]
synonym: "Wismutgallathydroxid" RELATED [ChemIDplus:]
synonym: "gallic acid bismuth basic salt" RELATED [ChemIDplus:]
synonym: "basic bismuth 3,4,5-trihydroxybenzoate" RELATED [ChemIDplus:]
synonym: "2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuth subgallate" EXACT [ChemIDplus:]
synonym: "C7H5BiO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JAONZGLTYYUPCT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37384

[Term]
id: CHEBI:261649
name: bismuth subsalicylate
alt_id: CHEBI:3126
def: "A bismuth salt of salicylic acid." []
synonym: "2-Hydroxy-benzo[1,3,2]dioxabismin-4-one" RELATED [ChEMBL:]
synonym: "pink bismuth" RELATED [ChEBI:]
synonym: "2-hydroxy-4H-1,3,2-benzodioxabismin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "bismuth oxide salicylate" RELATED [ChemIDplus:]
synonym: "Wismutsubsalicylat" RELATED [ChemIDplus:]
synonym: "Bismuth subsalicylate" EXACT [KEGG COMPOUND:]
synonym: "bismuth oxysalicylate" RELATED [ChemIDplus:]
synonym: "basic bismuth salicylate" RELATED [ChemIDplus:]
synonym: "C7H5BiO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Bi]1OC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37384

[Term]
id: CHEBI:37380
name: pnictogen halide
is_a: CHEBI:33302

[Term]
id: CHEBI:30530
name: arsenic pentafluoride
def: "A pnictogen halide that has formula AsF5." []
synonym: "pentafluoro-lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsF5]" RELATED [MolBase:]
synonym: "arsenic pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsF5" RELATED [IUPAC:]
synonym: "AsF5" RELATED FORMULA [ChEBI:]
synonym: "F[As](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/AsF5/c2-1(3,4,5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBGKQGSCGDNZIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37380

[Term]
id: CHEBI:33304
name: chalcogen molecular entity
def: "Any p-block molecular entity containing a chalcogen." []
synonym: "chalcogen compounds" RELATED [ChEBI:]
synonym: "chalcogen molecular entities" RELATED [ChEBI:]
synonym: "chalcogen molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33675

[Term]
id: CHEBI:25806
name: oxygen molecular entity
synonym: "oxygen molecular entity" EXACT [ChEBI:]
synonym: "oxygen molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33304

[Term]
id: CHEBI:26523
name: reactive oxygen species
def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." []
synonym: "ROS" RELATED [ChEBI:]
is_a: CHEBI:25806

[Term]
id: CHEBI:25741
name: oxide
def: "An oxide is a chemical compound of oxygen with other chemical elements." []
synonym: "oxides" RELATED [ChEBI:]
synonym: "oxide" EXACT [ChEBI:]
is_a: CHEBI:25806
is_a: CHEBI:37577

[Term]
id: CHEBI:25701
name: organic oxide
is_a: CHEBI:25741

[Term]
id: CHEBI:25702
name: organic peroxide
def: "Compounds of structure ROOR' in which R and R' are organic groups." []
synonym: "peroxides" RELATED [IUPAC:]
synonym: "organic peroxides" RELATED [ChEBI:]
synonym: "O2R2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25701
is_a: CHEBI:25940

[Term]
id: CHEBI:35928
name: dimethyl peroxide
def: "An organic peroxide that has formula C2H6O2." []
synonym: "methyl peroxide" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyl peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(methylperoxy)methane" RELATED [NIST Chemistry WebBook:]
synonym: "C2H6O2" RELATED FORMULA [ChEBI:]
synonym: "COOC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6O2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRXOCFMDUSFFAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25702

[Term]
id: CHEBI:35929
name: diethyl peroxide
def: "An organic peroxide that has formula C4H10O2." []
synonym: "1,1'-dioxydiethane" RELATED [ChEBI:]
synonym: "ethyl peroxide" RELATED [NIST Chemistry WebBook:]
synonym: "1-(ethylperoxy)ethane" RELATED [NIST Chemistry WebBook:]
synonym: "diethyl peroxide" EXACT [ChemIDplus:]
synonym: "(ethylperoxy)ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCOOCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHMZKSWPMYAOAZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25702

[Term]
id: CHEBI:25940
name: peroxides
def: "Compounds of structure ROOR'." []
is_a: CHEBI:25741

[Term]
id: CHEBI:22063
name: S-oxide
is_a: CHEBI:25741

[Term]
id: CHEBI:22078
name: Se-oxide
is_a: CHEBI:25741
is_a: CHEBI:26628

[Term]
id: CHEBI:35580
name: N-oxide
synonym: "N-oxides" RELATED [ChEBI:]
synonym: "N-oxide" EXACT [ChEBI:]
is_a: CHEBI:25741

[Term]
id: CHEBI:50081
name: oxygen halide
synonym: "oxygen halide" EXACT [ChEBI:]
synonym: "oxygen halides" RELATED [ChEBI:]
is_a: CHEBI:25806

[Term]
id: CHEBI:30198
name: dichloridooxygen
def: "An oxygen halide that has formula Cl2O." []
synonym: "dichloridooxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlorine monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "[OCl2]" RELATED [IUPAC:]
synonym: "dichlorooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorine monoxide" RELATED [ChemIDplus:]
synonym: "ClOCl" RELATED [IUPAC:]
synonym: "Cl2O" RELATED FORMULA [ChEBI:]
synonym: "ClOCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl2O/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCJVRSBWZCNNQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50081

[Term]
id: CHEBI:30494
name: oxygen difluoride
def: "An oxygen halide that has formula F2O." []
synonym: "difluoridooxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorine monoxide" RELATED [ChemIDplus:]
synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "OF2" RELATED [IUPAC:]
synonym: "[OF2]" RELATED [IUPAC:]
synonym: "Difluorine monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "F2O" RELATED FORMULA [ChEBI:]
synonym: "FOF" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F2O/c1-3-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UJMWVICAENGCRF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50081

[Term]
id: CHEBI:30127
name: fluorochlorane oxide
def: "An oxygen halide that has formula ClFO." []
synonym: "fluoridooxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine fluoride oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "FClO" RELATED [IUPAC:]
synonym: "[ClOF]" RELATED [ChEBI:]
synonym: "[ClFO]" RELATED [IUPAC:]
synonym: "chlorine oxygen fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoro-lambda(3)-chloranone" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClFO" RELATED FORMULA [ChEBI:]
synonym: "FCl=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClFO/c2-1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=AXCBHWGTRNNXKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50081

[Term]
id: CHEBI:26835
name: sulfur molecular entity
synonym: "sulfur molecular entities" RELATED [ChEBI:]
synonym: "sulfur molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33304

[Term]
id: CHEBI:26822
name: sulfide
is_a: CHEBI:26835

[Term]
id: CHEBI:46718
name: sulfide salt
is_a: CHEBI:26822

[Term]
id: CHEBI:32590
name: barium sulfide
def: "A barium molecular entity that has formula BaS." []
synonym: "barium sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BaS]" RELATED [MolBase:]
synonym: "barium sulphide" RELATED [ChEBI:]
synonym: "BaS" RELATED [IUPAC:]
synonym: "Bariumsulfid" RELATED [ChEBI:]
synonym: "BaS" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Ba++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba.S/q+2;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJDPJFRMHVXWPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37133
is_a: CHEBI:46718

[Term]
id: CHEBI:30704
name: molybdenum disulfide
def: "A sulfide salt that has formula MoS2." []
synonym: "molybdenum disulphide" RELATED [ChemIDplus:]
synonym: "molybdenum disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoS2]" RELATED [MolBase:]
synonym: "molybdenum(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "disulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum sulfide" RELATED [NIST Chemistry WebBook:]
synonym: "MoS2" RELATED [IUPAC:]
synonym: "MoS2" RELATED FORMULA [ChEBI:]
synonym: "S=[Mo]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.2S" RELATED InChI [ChEBI:]
synonym: "InChIKey=CWQXQMHSOZUFJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46718

[Term]
id: CHEBI:50875
name: molybdenum disulfide nanotube
def: "A nanotube consisting of molybdenum disulfide." []
synonym: "MoS2 nanotube" RELATED [ChEBI:]
synonym: "MoS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:30704

[Term]
id: CHEBI:30521
name: tungsten disulfide
def: "A sulfide salt that has formula S2W." []
synonym: "tungsten disulphide" RELATED [ChemIDplus:]
synonym: "disulfidotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "WS2" RELATED [ChEBI:]
synonym: "tungsten disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WS2]" RELATED [MolBase:]
synonym: "S2W" RELATED FORMULA [ChEBI:]
synonym: "S=[W]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2S.W" RELATED InChI [ChEBI:]
synonym: "InChIKey=ITRNXVSDJBHYNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46718

[Term]
id: CHEBI:50877
name: tungsten disulfide nanotube
def: "A nanotube consisting of tungsten disulfide." []
synonym: "WS2 nanotube" RELATED [ChEBI:]
synonym: "S2W" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30521
is_a: CHEBI:50796

[Term]
id: CHEBI:50886
name: tin disulfide
def: "A sulfide salt that has formula S2Sn." []
synonym: "tin(4+) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin disulphide" RELATED [ChemIDplus:]
synonym: "tin disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannic sulfide" RELATED [ChemIDplus:]
synonym: "tin(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2Sn" RELATED FORMULA [ChEBI:]
synonym: "S=[Sn]=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2S.Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALRFTTOJSPMYSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:46718

[Term]
id: CHEBI:50879
name: tin disulfide nanotube
def: "A nanotube consisting of tin disulfide." []
synonym: "SnS2 nanotube" RELATED [ChEBI:]
synonym: "S2Sn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50886

[Term]
id: CHEBI:46717
name: sulfide mineral
synonym: "sulfide minerals" RELATED [ChEBI:]
synonym: "sulfides" RELATED [ChEBI:]
synonym: "sulphides" RELATED [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:26822

[Term]
id: CHEBI:51113
name: covellite
synonym: "Covellin" RELATED [ChEBI:]
synonym: "Covellit" RELATED [ChEBI:]
synonym: "covelline" RELATED [ChemIDplus:]
synonym: "CuS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51110
is_a: CHEBI:46717

[Term]
id: CHEBI:26830
name: sulfonium compound
is_a: CHEBI:26835

[Term]
id: CHEBI:35282
name: sulfonium betaine
def: "Neutral molecules having charge-separated forms with an sulfonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." []
synonym: "sulfonium betaines" RELATED [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26830

[Term]
id: CHEBI:16471
name: (dimethylsulfonio)acetate
alt_id: CHEBI:23817
alt_id: CHEBI:14176
def: "A sulfonium betaine that has formula C4H8O2S." []
synonym: "(dimethylsulfonio)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfobetaine" RELATED [ChemIDplus:]
synonym: "C4H8O2S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35282
relationship: is_conjugate_base_of CHEBI:4623

[Term]
id: CHEBI:16457
name: S,S-dimethyl-beta-propiothetin
alt_id: CHEBI:22008
alt_id: CHEBI:12752
alt_id: CHEBI:8926
def: "A sulfonium betaine that has formula C5H10O2S." []
synonym: "dimethyl-beta-propiothetin" RELATED [ChemIDplus:]
synonym: "3-dimethylsulfoniopropionate" RELATED [ChemIDplus:]
synonym: "beta-dimethylsulfoniopropionate" RELATED [ChemIDplus:]
synonym: "3-(dimethylsulfonio)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMPT" RELATED [KEGG COMPOUND:]
synonym: "DMSP" RELATED [KEGG COMPOUND:]
synonym: "S,S-Dimethyl-beta-propiothetin" EXACT [KEGG COMPOUND:]
synonym: "S-Dimethylsulfonium propionic acid" RELATED [KEGG COMPOUND:]
synonym: "Dimethylpropiothetin" RELATED [KEGG COMPOUND:]
synonym: "C5H10O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFPOZTRSOAQFIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35282

[Term]
id: CHEBI:17434
name: trimethylsulfonium
alt_id: CHEBI:15265
alt_id: CHEBI:9736
alt_id: CHEBI:27132
def: "A sulfonium compound that has formula C3H9S." []
synonym: "trimethylsulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimethylsulfonium" EXACT [KEGG COMPOUND:]
synonym: "C3H9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NRZWQKGABZFFKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830

[Term]
id: CHEBI:4623
name: (carboxymethyl)(dimethyl)sulfonium
def: "A sulfonium compound that has formula C4H9O2S." []
synonym: "(carboxymethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylsulfonioacetic acid" RELATED [UniProt:]
synonym: "Dimethylsulfonioacetate" RELATED [KEGG COMPOUND:]
synonym: "C4H9O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)CC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830
relationship: is_conjugate_acid_of CHEBI:16471

[Term]
id: CHEBI:9728
name: trimethaphan
def: "A complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension." []
synonym: "Trimethaphan" EXACT [KEGG COMPOUND:]
synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimetaphanum" RELATED [ChemIDplus:]
synonym: "Trimetaphan" RELATED [ChemIDplus:]
synonym: "C22H25N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830

[Term]
id: CHEBI:58252
name: S-methyl-L-methionine zwitterion
def: "A sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YDBYJHTYSHBBAU-YFKPBYRVSA-O" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26830

[Term]
id: CHEBI:48343
name: disulfide
def: "Compounds of structure RSSR'." []
synonym: "disulfides" RELATED [ChEBI:]
is_a: CHEBI:26835

[Term]
id: CHEBI:50425
name: inorganic disulfide
def: "Compounds of structure RSSR' in which R and R' are inorganic groups." []
synonym: "inorganic disulfides" RELATED [ChEBI:]
synonym: "inorganic disulfide" EXACT [ChEBI:]
is_a: CHEBI:48343

[Term]
id: CHEBI:48599
name: thiophenium compound
synonym: "thiophenium compound" EXACT [ChEBI:]
synonym: "thiophenium compounds" RELATED [ChEBI:]
is_a: CHEBI:26835

[Term]
id: CHEBI:50094
name: sulfur coordination entity
synonym: "sulfur coordination entities" RELATED [ChEBI:]
synonym: "sulfur coordination compounds" RELATED [ChEBI:]
synonym: "sulfur coordination entity" EXACT [ChEBI:]
is_a: CHEBI:26835

[Term]
id: CHEBI:30496
name: sulfur hexafluoride
def: "A sulfur coordination entity that has formula F6S." []
synonym: "[SF6]" RELATED [MolBase:]
synonym: "sulfur(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SF6" RELATED [IUPAC:]
synonym: "sulfur(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6S/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=SFZCNBIFKDRMGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50094

[Term]
id: CHEBI:30495
name: sulfur tetrafluoride
def: "A sulfur coordination entity that has formula F4S." []
synonym: "sulfur(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SF4" RELATED [IUPAC:]
synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SF4]" RELATED [MolBase:]
synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4S/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=QHMQWEPBXSHHLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50094

[Term]
id: CHEBI:30507
name: trifluoridonitridosulfur
def: "A sulfur coordination entity that has formula F3NS." []
synonym: "F3S#N" RELATED [ChEBI:]
synonym: "Thiazyl trifluoride" RELATED [NIST Chemistry WebBook:]
synonym: "N#SF3" RELATED [ChEBI:]
synonym: "trifluoridonitridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoro(nitrilo)-lambda(6)-sulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SF3N]" RELATED [MolBase:]
synonym: "F3NS" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F3NS/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQUPGRNSXINWBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50094

[Term]
id: CHEBI:26628
name: selenium molecular entity
synonym: "selenium molecular entity" EXACT [ChEBI:]
synonym: "selenium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33304

[Term]
id: CHEBI:26625
name: selenides
is_a: CHEBI:26628

[Term]
id: CHEBI:24338
name: glutathionyl selenide anion
is_a: CHEBI:26625

[Term]
id: CHEBI:36904
name: elemental selenium
synonym: "elemental selenium" EXACT [NIST Chemistry WebBook:]
is_a: CHEBI:26628

[Term]
id: CHEBI:15076
name: selenide
def: "An elemental selenium that has formula Se." []
synonym: "selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se(2-)" RELATED [IUPAC:]
synonym: "selenide" EXACT [UniProt:]
synonym: "selenide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[Se--]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMUBNCUQSSTAIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36904

[Term]
id: CHEBI:36905
name: diselenium
def: "An elemental selenium that has formula Se2." []
synonym: "Se2" RELATED [IUPAC:]
synonym: "selenium dimer" RELATED [NIST Chemistry WebBook:]
synonym: "diselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se2" RELATED FORMULA [ChEBI:]
synonym: "[Se]=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIMIGUBYDJDCKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36904

[Term]
id: CHEBI:36912
name: cyclooctaselenium
def: "A homomonocyclic compound that has formula Se8." []
synonym: "Se8" RELATED [IUPAC:]
synonym: "octaselenium" RELATED [NIST Chemistry WebBook:]
synonym: "cyclooctaselenium" EXACT [ChemIDplus:]
synonym: "octaselenocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se8" RELATED FORMULA [ChEBI:]
synonym: "[Se]1[Se][Se][Se][Se][Se][Se][Se]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JWMKWLJGSKAGLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36904
is_a: CHEBI:36913

[Term]
id: CHEBI:47026
name: diselenide
def: "Compounds having the structure RSe2R, with R =/= H." []
synonym: "diselenides" RELATED [ChEBI:]
synonym: "diselenide" EXACT [ChEBI:]
is_a: CHEBI:26628

[Term]
id: CHEBI:50093
name: selenium coordination entity
synonym: "selenium coordination compounds" RELATED [ChEBI:]
synonym: "selenium coordination entity" EXACT [ChEBI:]
synonym: "selenium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:26628

[Term]
id: CHEBI:30434
name: selenium hexafluoride
def: "A selenium coordination entity that has formula F6Se." []
synonym: "selenium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenium hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SeF6" RELATED [IUPAC:]
synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeF6]" RELATED [MolBase:]
synonym: "F6Se" RELATED FORMULA [ChEBI:]
synonym: "F[Se](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6Se/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=LMDVZDMBPZVAIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50093

[Term]
id: CHEBI:30435
name: selenium tetrafluoride
def: "A selenium coordination entity that has formula F4Se." []
synonym: "selenium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenium tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SeF4" RELATED [IUPAC:]
synonym: "selenium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeF4]" RELATED [MolBase:]
synonym: "F4Se" RELATED FORMULA [ChEBI:]
synonym: "F[Se](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4Se/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMOBWAXBGUSOPS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50093

[Term]
id: CHEBI:33305
name: tellurium molecular entity
synonym: "tellurium molecular entities" RELATED [ChEBI:]
synonym: "tellurium molecular entity" EXACT [ChEBI:]
synonym: "tellurium compounds" RELATED [ChEBI:]
is_a: CHEBI:33304

[Term]
id: CHEBI:36651
name: tellurium coordination entity
synonym: "tellurium coordination entities" RELATED [ChEBI:]
synonym: "tellurium coordination compounds" RELATED [ChEBI:]
synonym: "tellurium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33305
is_a: CHEBI:36562

[Term]
id: CHEBI:30470
name: heptafluorotellurate(1-)
def: "A tellurium coordination entity that has formula F7Te." []
synonym: "[TeF7](-)" RELATED [ChEBI:]
synonym: "TeF7(-)" RELATED [IUPAC:]
synonym: "heptafluoridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F7Te" RELATED FORMULA [ChEBI:]
synonym: "F[Te-](F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F7Te/c1-8(2,3,4,5,6)7/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DAYKCVOSVHUNMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36651

[Term]
id: CHEBI:30468
name: tellurium tetrafluoride
def: "A tellurium coordination entity that has formula F4Te." []
synonym: "tellurium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeF4]" RELATED [MolBase:]
synonym: "tellurium tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeF4" RELATED [IUPAC:]
synonym: "F4Te" RELATED FORMULA [ChEBI:]
synonym: "F[Te](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F4Te/c1-5(2,3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRMPMTUAAUPLIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36651

[Term]
id: CHEBI:30469
name: tellurium hexafluoride
def: "A tellurium coordination entity that has formula F6Te." []
synonym: "tellurium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeF6" RELATED [IUPAC:]
synonym: "[TeF6]" RELATED [MolBase:]
synonym: "tellurium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Te" RELATED FORMULA [ChEBI:]
synonym: "F[Te](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F6Te/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:]
synonym: "InChIKey=NNCGPRGCYAWTAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36651

[Term]
id: CHEBI:36652
name: organotellurium compound
synonym: "organotellurium compound" EXACT [ChEBI:]
synonym: "organotellurium compounds" RELATED [ChEBI:]
is_a: CHEBI:33305

[Term]
id: CHEBI:30471
name: dichloridodimethyltellurium
def: "An organotellurium compound that has formula C2H6Cl2Te." []
synonym: "[TeCl2Me2]" RELATED [MolBase:]
synonym: "dichloridodimethyltellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6Cl2Te" RELATED FORMULA [ChEBI:]
synonym: "C[Te](C)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6Cl2Te/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXWAPSSWSLRONP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36652

[Term]
id: CHEBI:4613
name: dimethyl telluride
def: "An organotellurium compound that has formula C2H6Te." []
synonym: "Dimethyltelluride" RELATED [NIST Chemistry WebBook:]
synonym: "dimethyltellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl telluride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl telluride" EXACT [KEGG COMPOUND:]
synonym: "dimethyltellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeMe2" RELATED [IUPAC:]
synonym: "C2H6Te" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Te]C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H6Te/c1-3-2/h1-2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMUZFVVKDBZHGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36652

[Term]
id: CHEBI:36660
name: elemental tellurium
is_a: CHEBI:33305

[Term]
id: CHEBI:36917
name: polonium molecular entity
synonym: "polonium compounds" RELATED [ChEBI:]
synonym: "polonium molecular entity" EXACT [ChEBI:]
synonym: "polonium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33304

[Term]
id: CHEBI:24471
name: halogen molecular entity
synonym: "halogen compounds" RELATED [ChEBI:]
synonym: "halogen molecular entities" RELATED [ChEBI:]
synonym: "halogen molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33675

[Term]
id: CHEBI:22928
name: bromine molecular entity
synonym: "bromine molecular entities" RELATED [ChEBI:]
synonym: "bromine compounds" RELATED [ChEBI:]
synonym: "bromine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471

[Term]
id: CHEBI:23117
name: chlorine molecular entity
is_a: CHEBI:24471

[Term]
id: CHEBI:24062
name: fluorine molecular entity
synonym: "fluorine molecular entities" RELATED [ChEBI:]
synonym: "fluorine compounds" RELATED [ChEBI:]
synonym: "fluorine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471

[Term]
id: CHEBI:39463
name: fluorine insecticide
is_a: CHEBI:24062

[Term]
id: CHEBI:49133
name: fluorine-18 molecular entity
is_a: CHEBI:24062

[Term]
id: CHEBI:49127
name: fluorine-18 radiopharmaceutical
is_a: CHEBI:49133

[Term]
id: CHEBI:30480
name: difluoridohydrogenate(1-)
synonym: "[HF2](-)" RELATED [MolBase:]
synonym: "mu-hydridodifluorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FHF(-)" RELATED [IUPAC:]
synonym: "Fluoride (HF2(1-))" RELATED [ChemIDplus:]
synonym: "fluorofluoranuide" RELATED [ChEBI:]
synonym: "FHF-" RELATED [NIST Chemistry WebBook:]
synonym: "difluoridohydrogenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2H" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24062

[Term]
id: CHEBI:24860
name: iodine molecular entity
synonym: "iodine molecular entities" RELATED [ChEBI:]
synonym: "iodine compounds" RELATED [ChEBI:]
synonym: "iodine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471

[Term]
id: CHEBI:37138
name: astatine molecular entity
synonym: "astatine compounds" RELATED [ChEBI:]
synonym: "astatine molecular entity" EXACT [ChEBI:]
synonym: "astatine molecular entities" RELATED [ChEBI:]
is_a: CHEBI:24471

[Term]
id: CHEBI:37139
name: elemental astatine
is_a: CHEBI:37138

[Term]
id: CHEBI:30414
name: diastatine
def: "An elemental astatine that has formula At2." []
synonym: "At2" RELATED [IUPAC:]
synonym: "diastatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At2" RELATED FORMULA [ChEBI:]
synonym: "[At][At]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/At2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BSXAZQBJJWCDAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37139

[Term]
id: CHEBI:30416
name: astatine(.)
def: "An elemental astatine that has formula At." []
synonym: "astatine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "At(.)" RELATED [IUPAC:]
synonym: "monoastatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/At" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37139

[Term]
id: CHEBI:37578
name: halide
is_a: CHEBI:24471
is_a: CHEBI:37577

[Term]
id: CHEBI:37579
name: acyl halide
def: "A compound consisting of an acyl group bonded to halogen." []
synonym: "acyl halide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acid halide" RELATED [ChEBI:]
is_a: CHEBI:37578

[Term]
id: CHEBI:36687
name: acyl chloride
def: "A compound consisting of an acyl group bonded to chlorine." []
synonym: "acyl chlorides" RELATED [ChEBI:]
synonym: "acid chloride" RELATED [ChEBI:]
is_a: CHEBI:37579

[Term]
id: CHEBI:38110
name: acyl fluoride
def: "A compound consisting of an acyl group bonded to fluorine." []
synonym: "acid fluoride" RELATED [ChEBI:]
synonym: "acyl fluorides" RELATED [ChEBI:]
is_a: CHEBI:37579

[Term]
id: CHEBI:37765
name: halohalide
is_a: CHEBI:24471

[Term]
id: CHEBI:30124
name: difluorochlorate(1-)
def: "A halohalide that has formula ClF2." []
synonym: "FClF(-)" RELATED [NIST Chemistry WebBook:]
synonym: "difluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClF2](-)" RELATED [ChEBI:]
synonym: "ClF2" RELATED FORMULA [ChEBI:]
synonym: "F[Cl-]F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF2/c2-1-3/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WONOLTWTXSUXQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37765

[Term]
id: CHEBI:30123
name: trifluorochlorine
def: "A halohalide that has formula ClF3." []
synonym: "chlorotrifluoride" RELATED [NIST Chemistry WebBook:]
synonym: "[ClF3]" RELATED [ChEBI:]
synonym: "trifluoro-lambda(3)-chlorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluorure de chlore" RELATED [ChemIDplus:]
synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF3" RELATED [ChEBI:]
synonym: "trifluoridochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF3" RELATED FORMULA [ChEBI:]
synonym: "FCl(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF3/c2-1(3)4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37765

[Term]
id: CHEBI:50554
name: diatomic halohalide
is_a: CHEBI:37765

[Term]
id: CHEBI:30122
name: fluoridochlorine(1+)
def: "A diatomic halohalide that has formula ClF." []
synonym: "ClF(+)" RELATED [IUPAC:]
synonym: "fluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF+" RELATED [NIST Chemistry WebBook:]
synonym: "ClF" RELATED FORMULA [ChEBI:]
synonym: "F[Cl+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF/c1-2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BFNXPMYZRJXOIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50554

[Term]
id: CHEBI:30121
name: fluoridochlorine
def: "A diatomic halohalide that has formula ClF." []
synonym: "chlorine monofluoride" RELATED [NIST Chemistry WebBook:]
synonym: "fluoridochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine monofluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine fluoride" RELATED [ChemIDplus:]
synonym: "ClF" RELATED [IUPAC:]
synonym: "ClF" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "FCl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMRRUNXAWXNVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50554

[Term]
id: CHEBI:30125
name: tetrafluorochlorate(1-)
def: "A halohalide that has formula ClF4." []
synonym: "[ClF4](-)" RELATED [ChEBI:]
synonym: "ClF4(-)" RELATED [IUPAC:]
synonym: "tetrafluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF4" RELATED FORMULA [ChEBI:]
synonym: "F[Cl-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRWFHPLMQGPJCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37765

[Term]
id: CHEBI:30126
name: tetrafluorochlorine(1+)
def: "A halohalide that has formula ClF4." []
synonym: "tetrafluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF4(+)" RELATED [IUPAC:]
synonym: "[ClF4](+)" RELATED [ChEBI:]
synonym: "ClF4" RELATED FORMULA [ChEBI:]
synonym: "F[Cl+](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClF4/c2-1(3,4)5/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSKFOWYIDMDIKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37765

[Term]
id: CHEBI:36562
name: main-group coordination entity
def: "A coordination entity in which the central atom to which the ligands are attached comes from groups 1, 2, 13, 14, 15, 16, 17, or 18 of the periodic table." []
synonym: "main-group coordination entities" RELATED [ChEBI:]
synonym: "main group coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33579

[Term]
id: CHEBI:35217
name: alkaline earth coordination entity
synonym: "alkaline earth coordination compounds" RELATED [ChEBI:]
synonym: "alkaline earth coordination entity" EXACT [ChEBI:]
synonym: "alkaline earth coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33299
is_a: CHEBI:36562

[Term]
id: CHEBI:33782
name: beryllium coordination entity
synonym: "beryllium coordination compounds" RELATED [ChEBI:]
synonym: "beryllium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33780
is_a: CHEBI:35217

[Term]
id: CHEBI:30499
name: tetrahydroxoberyllate(2-)
def: "A beryllium coordination entity that has formula BeH4O4." []
synonym: "Be(OH)4(2-)" RELATED [IUPAC:]
synonym: "[Be(OH)4](2-)" RELATED [MolBase:]
synonym: "tetrahydroxidoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH4O4" RELATED FORMULA [ChEBI:]
synonym: "O[Be--](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33782

[Term]
id: CHEBI:30500
name: tetraaquaberyllium(2+)
def: "A beryllium coordination entity that has formula H8BeO4." []
synonym: "[Be(OH2)4](2+)" RELATED [MolBase:]
synonym: "tetraaquaberyllium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H8BeO4" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Be++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33782

[Term]
id: CHEBI:33976
name: magnesium coordination entity
synonym: "magnesium coordination entity" EXACT [ChEBI:]
synonym: "magnesium coordination compounds" RELATED [ChEBI:]
synonym: "magnesium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:25108
is_a: CHEBI:35217

[Term]
id: CHEBI:30032
name: hexaaquamagnesium(2+)
def: "A magnesium coordination entity that has formula H12MgO6." []
synonym: "hexaaquamagnesium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mg(OH2)6](2+)" RELATED [MolBase:]
synonym: "hexaaquamagnesium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MAGNESIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:]
synonym: "H12MgO6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Mg++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONBQDOOAOSDMFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33976

[Term]
id: CHEBI:30617
name: MgATP(2-)
def: "A magnesium coordination entity that has formula C10H12MgN5O13P3." []
synonym: "(adenosine 5'-triphosphato)magnesium(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MgATP](2-)" RELATED [ChEBI:]
synonym: "Mg(atp)(2-)" RELATED [IUPAC:]
synonym: "C10H12MgN5O13P3" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYYJCOXYBYJLIK-MCDZGGTQSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33976

[Term]
id: CHEBI:51234
name: magnesium halide
synonym: "magnesium halides" RELATED [ChEBI:]
is_a: CHEBI:33976

[Term]
id: CHEBI:50132
name: calcium coordination entity
synonym: "calcium coordination entity" EXACT [ChEBI:]
synonym: "calcium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:35217

[Term]
id: CHEBI:32581
name: hexaaquacalcium(2+)
def: "A calcium coordination entity that has formula CaH12O6." []
synonym: "[Ca(OH2)6](2+)" RELATED [MolBase:]
synonym: "hexaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CALCIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:]
synonym: "hexaaquacalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GXTAVUFVWOVBHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50132

[Term]
id: CHEBI:30035
name: heptaaquacalcium(2+)
def: "A calcium coordination entity that has formula CaH14O7." []
synonym: "CALCIUM ION, 7 WATERS COORDINATED" RELATED [PDBeChem:]
synonym: "[Ca(OH2)7](2+)" RELATED [ChEBI:]
synonym: "heptaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptaaquacalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaH14O7" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.7H2O/h;7*1H2/q+2;;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKNIPDOCBAOMNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50132

[Term]
id: CHEBI:35837
name: alkali metal coordination entity
synonym: "alkali metal coordination compound" RELATED [ChEBI:]
synonym: "alkali metal coordination entities" RELATED [ChEBI:]
synonym: "alkali metal coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33296
is_a: CHEBI:36562

[Term]
id: CHEBI:35838
name: sodium coordination entity
synonym: "sodium coordination compound" RELATED [ChEBI:]
synonym: "sodium coordination entities" RELATED [ChEBI:]
synonym: "sodium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:35837
is_a: CHEBI:26712

[Term]
id: CHEBI:30024
name: hexaaquasodium(1+)
def: "A sodium coordination entity that has formula H12NaO6." []
synonym: "hexaaquasodium(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SODIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:]
synonym: "[Na(OH2)6](+)" RELATED [ChEBI:]
synonym: "hexaaquasodium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H12NaO6" RELATED FORMULA [PDBeChem:]
synonym: "[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWBHWYLJIZSBDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35838

[Term]
id: CHEBI:51511
name: lithium coordination entity
synonym: "lithium coordination compounds" RELATED [ChEBI:]
synonym: "lithium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:35837

[Term]
id: CHEBI:33674
name: s-block molecular entity
def: "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element." []
synonym: "s-block molecular entities" RELATED [ChEBI:]
synonym: "s-block molecular entity" EXACT [ChEBI:]
synonym: "s-block compounds" RELATED [ChEBI:]
is_a: CHEBI:33579

[Term]
id: CHEBI:33296
name: alkali metal molecular entity
def: "A molecular entity containing one or more atoms of an alkali metal." []
synonym: "alkali metal molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33674

[Term]
id: CHEBI:26712
name: sodium molecular entity
synonym: "sodium compounds" RELATED [ChEBI:]
synonym: "sodium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:37246
name: elemental sodium
is_a: CHEBI:26712

[Term]
id: CHEBI:26217
name: potassium molecular entity
synonym: "potassium molecular entities" RELATED [ChEBI:]
synonym: "potassium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:37247
name: elemental potassium
is_a: CHEBI:26217

[Term]
id: CHEBI:33298
name: lithium molecular entity
synonym: "lithium compounds" RELATED [ChEBI:]
synonym: "lithium molecular entities" RELATED [ChEBI:]
synonym: "lithium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:37126
name: rubidium molecular entity
synonym: "rubidium molecular entities" RELATED [ChEBI:]
synonym: "rubidium compounds" RELATED [ChEBI:]
synonym: "rubidium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:37128
name: caesium molecular entity
synonym: "cesium compounds" RELATED [ChEBI:]
synonym: "caesium molecular entity" EXACT [ChEBI:]
synonym: "caesium compounds" RELATED [ChEBI:]
synonym: "caesium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:37129
name: francium molecular entity
synonym: "francium molecular entity" EXACT [ChEBI:]
synonym: "francium compounds" RELATED [ChEBI:]
synonym: "francium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33296

[Term]
id: CHEBI:33299
name: alkaline earth molecular entity
def: "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal." []
synonym: "alkaline earth molecular entity" EXACT [ChEBI:]
synonym: "alkaline-earth compounds" RELATED [ChEBI:]
synonym: "alkaline earth compounds" RELATED [ChEBI:]
synonym: "alkaline earth molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33674

[Term]
id: CHEBI:22985
name: calcium molecular entity
synonym: "calcium compounds" RELATED [ChEBI:]
synonym: "calcium molecular entity" EXACT [ChEBI:]
synonym: "calcium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:35155
name: elemental calcium
is_a: CHEBI:22985

[Term]
id: CHEBI:29320
name: calcium(0)
def: "An elemental calcium that has formula Ca." []
synonym: "calcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium(0)" EXACT [IUPAC:]
synonym: "Ca(0)" RELATED [ChEBI:]
synonym: "Can" RELATED [IUPAC:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35155

[Term]
id: CHEBI:39124
name: calcium ion
synonym: "calcium ion" EXACT [ChEBI:]
synonym: "calcium ions" RELATED [ChEBI:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35155

[Term]
id: CHEBI:48232
name: calcium oxides
is_a: CHEBI:22985

[Term]
id: CHEBI:31344
name: calcium oxide
def: "A metal oxide that consists of calcium and oxygen in a 1:1 ratio." []
synonym: "Calcium oxide" EXACT [KEGG COMPOUND:]
synonym: "Kalziumoxid" RELATED [ChEBI:]
synonym: "calx" RELATED [NIST Chemistry WebBook:]
synonym: "quicklime" RELATED [NIST Chemistry WebBook:]
synonym: "caustic lime" RELATED [NIST Chemistry WebBook:]
synonym: "Lime" RELATED [KEGG COMPOUND:]
synonym: "calcium monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "limestone" RELATED [ChEBI:]
synonym: "gebrannter Kalk" RELATED [ChEBI:]
synonym: "calcium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "burnt lime" RELATED [ChemIDplus:]
synonym: "Branntkalk" RELATED [ChEBI:]
synonym: "Aetzkalk" RELATED [ChEBI:]
synonym: "CaO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.O" RELATED InChI [ChEBI:]
synonym: "InChIKey=ODINCKMPIJJUCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48232

[Term]
id: CHEBI:48233
name: calcium peroxide
def: "A calcium oxide that has formula CaO2." []
synonym: "peroxidocalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calciumperoxid" RELATED [ChEBI:]
synonym: "Kalziumperoxid" RELATED [ChEBI:]
synonym: "cyc-CaO2" RELATED [NIST Chemistry WebBook:]
synonym: "calcium dioxide" RELATED [ChemIDplus:]
synonym: "CaO2" RELATED FORMULA [ChEBI:]
synonym: "O1O[Ca]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.O2/c;1-2/q+2;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LHJQIRIGXXHNLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48232

[Term]
id: CHEBI:48234
name: calcium diperoxide
def: "A calcium oxide that has formula CaO4." []
synonym: "diperoxidocalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium superoxide" RELATED [ChemIDplus:]
synonym: "[Ca(O2)2]" RELATED [IUPAC:]
synonym: "O2CaO2" RELATED [NIST Chemistry WebBook:]
synonym: "CaO4" RELATED FORMULA [ChEBI:]
synonym: "O1O[Ca]11OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMBIPFKZIWZYQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48232

[Term]
id: CHEBI:25108
name: magnesium molecular entity
synonym: "magnesium molecular entities" RELATED [ChEBI:]
synonym: "magnesium compounds" RELATED [ChEBI:]
synonym: "magnesium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:33973
name: elemental magnesium
is_a: CHEBI:25108

[Term]
id: CHEBI:39128
name: magnesium ion
is_a: CHEBI:33973

[Term]
id: CHEBI:31794
name: magnesium oxide
synonym: "Magnesium oxide" EXACT [KEGG COMPOUND:]
synonym: "magnesium monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "magnesia" RELATED [NIST Chemistry WebBook:]
synonym: "magnesia usta" RELATED [NIST Chemistry WebBook:]
synonym: "MgO" RELATED [IUPAC:]
synonym: "MgO" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:25108

[Term]
id: CHEBI:52528
name: magnesium oxide nanocrystal
def: "A nanocrystal composed of magnesium oxide." []
is_a: CHEBI:31794
is_a: CHEBI:52529

[Term]
id: CHEBI:33780
name: beryllium molecular entity
synonym: "beryllium compounds" RELATED [ChEBI:]
synonym: "beryllium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:33784
name: elemental beryllium
is_a: CHEBI:33780

[Term]
id: CHEBI:33783
name: beryllium(0)
def: "An elemental beryllium that has formula Be." []
synonym: "Be(0)" RELATED [ChEBI:]
synonym: "beryllium" RELATED [ChemIDplus:]
synonym: "beryllium metallic" RELATED [ChemIDplus:]
synonym: "Ben" RELATED [IUPAC:]
synonym: "beryllium metal" RELATED [ChemIDplus:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33784

[Term]
id: CHEBI:52628
name: beryllium-9
def: "The stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2." []
synonym: "beryllium-9" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9)Be" RELATED [IUPAC:]
synonym: "(9)4Be" RELATED [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[9Be]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33783

[Term]
id: CHEBI:37131
name: strontium molecular entity
synonym: "strontium molecular entity" EXACT [ChEBI:]
synonym: "strontium compounds" RELATED [ChEBI:]
synonym: "strontium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:39131
name: elemental strontium
is_a: CHEBI:37131

[Term]
id: CHEBI:39130
name: strontium ion
synonym: "strontium ions" RELATED [ChEBI:]
synonym: "strontium ion" EXACT [ChEBI:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39131

[Term]
id: CHEBI:37133
name: barium molecular entity
synonym: "barium compounds" RELATED [ChEBI:]
synonym: "barium molecular entities" RELATED [ChEBI:]
synonym: "barium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:37134
name: elemental barium
is_a: CHEBI:37133

[Term]
id: CHEBI:32595
name: barium(0)
def: "An elemental barium that has formula Ba." []
synonym: "barium(0)" EXACT [IUPAC:]
synonym: "barium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ban" RELATED [IUPAC:]
synonym: "Ba(0)" RELATED [ChEBI:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37134

[Term]
id: CHEBI:39126
name: barium ion
synonym: "barium ion" EXACT [ChEBI:]
synonym: "barium ions" RELATED [ChEBI:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37134

[Term]
id: CHEBI:37201
name: radium molecular entity
synonym: "radium molecular entity" EXACT [ChEBI:]
synonym: "radium molecular entities" RELATED [ChEBI:]
synonym: "radium compounds" RELATED [ChEBI:]
is_a: CHEBI:33299

[Term]
id: CHEBI:33497
name: transition element molecular entity
def: "A molecular entity containing one or more atoms of a transition element." []
synonym: "transition element molecular entities" RELATED [ChEBI:]
synonym: "transition metal molecular entity" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:33741
name: chromium group molecular entity
synonym: "chromium group molecular entity" EXACT [ChEBI:]
synonym: "chromium group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:23237
name: chromium molecular entity
synonym: "chromium molecular entities" RELATED [ChEBI:]
synonym: "chromium molecular entity" EXACT [ChEBI:]
synonym: "chromium compounds" RELATED [ChEBI:]
is_a: CHEBI:33741

[Term]
id: CHEBI:35403
name: chromium coordination entity
synonym: "chromium coordination entities" RELATED [ChEBI:]
synonym: "chromium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:23237
is_a: CHEBI:33861

[Term]
id: CHEBI:35401
name: chromium oxoacid
synonym: "oxoacids of chromium" RELATED [ChEBI:]
synonym: "chromium oxoacid" EXACT [ChEBI:]
synonym: "chromium oxoacids" RELATED [ChEBI:]
is_a: CHEBI:35403
is_a: CHEBI:36265

[Term]
id: CHEBI:33143
name: chromic acid
def: "A chromium oxoacid that has formula CrH2O4." []
synonym: "dihydrogen(tetraaoxidochromate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromic(VI) acid" RELATED [ChemIDplus:]
synonym: "tetraoxochromic acid" RELATED [IUPAC:]
synonym: "chromic acid" EXACT [ChemIDplus:]
synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrO2(OH)2]" RELATED [ChEBI:]
synonym: "H2CrO4" RELATED [IUPAC:]
synonym: "CrH2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRVSOGSZCMJSLX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33144
is_a: CHEBI:35401

[Term]
id: CHEBI:33038
name: chromyl dichloride
def: "A chromium coordination entity that has formula Cl2CrO2." []
synonym: "dichloridodioxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium dichloride dioxide" RELATED [IUPAC:]
synonym: "dichlorodioxochromium" RELATED [NIST Chemistry WebBook:]
synonym: "chromium(VI) dioxychloride" RELATED [ChemIDplus:]
synonym: "(T-4)-dichlorodioxochromium" RELATED [ChemIDplus:]
synonym: "[CrCl2O2]" RELATED [MolBase:]
synonym: "dioxodichlorochromium" RELATED [NIST Chemistry WebBook:]
synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromyl chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2CrO2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cr](Cl)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHXGRMIPHCAXFP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:23234
name: dichromic acid
def: "A chromium oxoacid that has formula Cr2H2O7." []
synonym: "dihydrogen(heptaoxidodichromate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Cr2O7" RELATED [IUPAC:]
synonym: "mu-oxo-hexaoxodichromic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromic acid" RELATED [ChemIDplus:]
synonym: "mu-oxido-bis(hydroxidodioxidochromium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichromic(VI) acid" RELATED [ChemIDplus:]
synonym: "Dichromsaeure" RELATED [ChEBI:]
synonym: "[(HO)Cr(O)2OCr(O)2(OH)]" RELATED [ChEBI:]
synonym: "Cr2H2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMMUKUYEPRGBFB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35401
relationship: is_conjugate_acid_of CHEBI:33142

[Term]
id: CHEBI:35407
name: chromium halide
synonym: "chromium halide" EXACT [ChEBI:]
synonym: "chromium halides" RELATED [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:35408
name: chromium fluoride
synonym: "chromium fluorides" RELATED [ChEBI:]
is_a: CHEBI:35407

[Term]
id: CHEBI:33041
name: chromium pentafluoride
def: "A chromium fluoride that has formula CrF5." []
synonym: "[CrF5]" RELATED [MolBase:]
synonym: "CrF5" RELATED [IUPAC:]
synonym: "chromium(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF5" RELATED FORMULA [ChEBI:]
synonym: "F[Cr](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMKYWARVLGERCK-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408

[Term]
id: CHEBI:33044
name: chromium hexafluoride
def: "A chromium fluoride that has formula CrF6." []
synonym: "[CrF6]" RELATED [MolBase:]
synonym: "hexafluoridochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED [IUPAC:]
synonym: "chromium hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.6FH/h;6*1H/q+6;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLMUYRIFFZDBSE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35408

[Term]
id: CHEBI:53352
name: chromium chloride
def: "Any of the chlorides of chromium." []
synonym: "chromium chlorides" RELATED [ChEBI:]
is_a: CHEBI:35407

[Term]
id: CHEBI:53351
name: chromium(3+) trichloride
def: "A chromium chloride with the chromium cation in the +3 oxidation state." []
synonym: "CrCl3" RELATED [ChEBI:]
synonym: "Chromium trichloride" RELATED [ChemIDplus:]
synonym: "Trichlorochromium" RELATED [ChemIDplus:]
synonym: "Puratronic chromium chloride" RELATED [ChemIDplus:]
synonym: "chromium(3+) trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chromic chloride" RELATED [ChemIDplus:]
synonym: "Chromium(III) chloride" RELATED [ChemIDplus:]
synonym: "Chromium chloride" RELATED [ChemIDplus:]
synonym: "Cl3Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[Cr+3]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSWDMMVNRMROPK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53352

[Term]
id: CHEBI:33036
name: bis(acetylacetonato)chromium
def: "A chromium coordination entity that has formula C10H14CrO4." []
synonym: "bis(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(II) 2,4-dioxopentan-3-ide" RELATED [IUPAC:]
synonym: "[CrAcac2]" RELATED [MolBase:]
synonym: "bis(pentane-2,4-dionato-O,O')chromium" RELATED [ChemIDplus:]
synonym: "[Cr(acac)2]" RELATED [IUPAC:]
synonym: "C10H14CrO4" RELATED FORMULA [ChEBI:]
synonym: "CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCHSWVKCCGSOCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:33035
name: tris(acetylacetonato)chromium
def: "A chromium coordination entity that has formula C15H21CrO6." []
synonym: "tris(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrAcac3]" RELATED [MolBase:]
synonym: "(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium" RELATED [ChemIDplus:]
synonym: "chromium(III) 2,4-dioxopentan-3-ide" RELATED [IUPAC:]
synonym: "tris(2,4-pentanedionato-O,O')chromium" RELATED [NIST Chemistry WebBook:]
synonym: "chromium(3+) acetylacetonate" RELATED [NIST Chemistry WebBook:]
synonym: "[Cr(acac)3]" RELATED [IUPAC:]
synonym: "C15H21CrO6" RELATED FORMULA [ChEBI:]
synonym: "CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMJCSPGGZSWVKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:35851
name: TRISACETYLACETONATOCHROMIUM(III)
is_a: CHEBI:33035

[Term]
id: CHEBI:48235
name: chromium oxide
synonym: "chromium oxides" RELATED [ChEBI:]
synonym: "oxides of chromium" RELATED [ChEBI:]
synonym: "Chromoxide" RELATED [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:30726
name: oxidodiperoxidochromium
def: "A chromium oxide that has formula CrO5." []
synonym: "oxidodiperoxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrO(O2)2]" RELATED [IUPAC:]
synonym: "[Cr(O2)2O]" RELATED [MolBase:]
synonym: "oxidodiperoxidochromium(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO5" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]123OO1.O2O3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.2O2.O/c;2*1-2;/q+4;2*-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ANAFPUYYILZVJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:30727
name: diperoxidochromium
def: "A chromium oxide that has formula CrO4." []
synonym: "diperoxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "diperoxidochromium(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(O2)2]" RELATED [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr]11OO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VREOWBWJKZXEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:30722
name: tetraperoxidochromate(2-)
def: "A chromium oxide that has formula CrO8." []
synonym: "tetraperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraperoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(O2)4(2-)" RELATED [IUPAC:]
synonym: "[Cr(O2)4](2-)" RELATED [ChEBI:]
synonym: "CrO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr--]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FGHHNVJVXSCJBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:48240
name: chromium trioxide
def: "A chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid." []
synonym: "[CrO3]" RELATED [MolBase:]
synonym: "chromium(VI) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chromtrioxid" RELATED [ChemIDplus:]
synonym: "anhydride chromique" RELATED [ChemIDplus:]
synonym: "Chromsaeureanhydrid" RELATED [ChemIDplus:]
synonym: "chromium(6+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromic trioxide" RELATED [ChemIDplus:]
synonym: "Chrom(VI)-oxid" RELATED [ChEBI:]
synonym: "chromic oxide" RELATED [NIST Chemistry WebBook:]
synonym: "red oxide of chromium" RELATED [NIST Chemistry WebBook:]
synonym: "trioxyde de chrome" RELATED [ChemIDplus:]
synonym: "monochromium trioxide" RELATED [NIST Chemistry WebBook:]
synonym: "chromic anhydride" RELATED [ChemIDplus:]
synonym: "CrO3" RELATED [IUPAC:]
synonym: "chromium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.3O" RELATED InChI [ChEBI:]
synonym: "InChIKey=WGLPBDUCMAPZCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:48242
name: dichromium trioxide
def: "A chromium oxide that has formula Cr2O3." []
synonym: "chromia" RELATED [ChemIDplus:]
synonym: "green oxide of chromium" RELATED [ChemIDplus:]
synonym: "Chrom(III)-oxid" RELATED [ChEBI:]
synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium sesquioxide" RELATED [ChemIDplus:]
synonym: "green chromium oxide" RELATED [ChemIDplus:]
synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(III) sesquioxide" RELATED [ChemIDplus:]
synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr2O3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]O[Cr]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cr.3O" RELATED InChI [ChEBI:]
synonym: "InChIKey=QDOXWKRWXJOMAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:48263
name: chromium dioxide
def: "A chromium oxide that has formula CrO2." []
synonym: "chromium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium(4+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrom(IV)-oxid" RELATED [ChEBI:]
synonym: "chromium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO2" RELATED [IUPAC:]
synonym: "Chromdioxid" RELATED [ChEBI:]
synonym: "CrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.2O" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYTAKQFHWFYBMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:30728
name: triamminediperoxidochromium
def: "A chromium coordination entity that has formula CrH9N3O4." []
synonym: "triamminediperoxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "mer-[Cr(NH3)3(O2)2]" RELATED [MolBase:]
synonym: "CrH9N3O4" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFWXCLKOJUAPPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:50368
name: tris(nicotinato)chromium
def: "A chromium coordination entity that has formula C18H12CrN3O6." []
synonym: "chromium nicotinate" RELATED [ChemIDplus:]
synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:]
synonym: "O=C1O[Cr]23(OC(=O)C4=CC=C[N]2=C4)(OC(=O)C2=CC=C[N]3=C2)[N]2=CC1=CC=C2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSPQQAUTCRWLGR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:50369
name: tris(picolinato)chromium
def: "A chromium coordination entity that has formula C18H12CrN3O6." []
synonym: "2-pyridinecarboxylic acid, chromium salt" RELATED [ChemIDplus:]
synonym: "chromium(III) trispicolinate" RELATED [ChemIDplus:]
synonym: "chromium picolinate" RELATED [ChemIDplus:]
synonym: "picolinic acid, chromium salt" RELATED [ChemIDplus:]
synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium 2-pyridinecarboxylate" RELATED [ChemIDplus:]
synonym: "tris(2-pyridinecarboxylato-N(1),O(2))chromium" RELATED [ChemIDplus:]
synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:]
synonym: "O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBDQOLKNTOMMTL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:33034
name: tetranitrosylchromium
def: "A chromium coordination entity that has formula CrN4O4." []
synonym: "tetranitrosylchromium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(NO)4]" RELATED [MolBase:]
synonym: "tetranitrosylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrN4O4" RELATED FORMULA [ChEBI:]
synonym: "O=N[Cr](N=O)(N=O)N=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr.4NO/c;4*1-2/q+4;4*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJQMONNCDQRNIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:25370
name: molybdenum molecular entity
synonym: "molybdenum molecular entities" RELATED [ChEBI:]
synonym: "molybdenum compounds" RELATED [ChEBI:]
is_a: CHEBI:33741

[Term]
id: CHEBI:35202
name: molybdenum coordination entity
synonym: "molybdenum coordination compounds" RELATED [ChEBI:]
synonym: "molybdenum coordination entities" RELATED [ChEBI:]
is_a: CHEBI:25370
is_a: CHEBI:33861

[Term]
id: CHEBI:30667
name: tetraperoxidomolybdate(2-)
def: "A molybdenum coordination entity that has formula MoO8." []
synonym: "[Mo(O2)4](2-)" RELATED [MolBase:]
synonym: "tetraperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Mo--]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NLVJOAOXGDPQRQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30696
name: trichloridooxidomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoO." []
synonym: "[MoCl3O]" RELATED [MolBase:]
synonym: "O=MoCl3" RELATED [ChEBI:]
synonym: "trichloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridooxidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3MoO" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Mo.O/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LYGRUQGJJFJQCK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30695
name: trichloridonitridomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoN." []
synonym: "N#MoCl3" RELATED [ChEBI:]
synonym: "trichloridonitridomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl3N]" RELATED [MolBase:]
synonym: "trichloridonitridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3MoN" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Mo.N/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXSUIOJRXKWNOL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30713
name: trichloridoselenidomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoSe." []
synonym: "Se=MoCl3" RELATED [ChEBI:]
synonym: "trichloridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridoselenidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl3Se]" RELATED [MolBase:]
synonym: "Cl3MoSe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ALMSDFXBBAUJSD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30409
name: iron-sulfur-molybdenum cofactor
def: "A molybdenum coordination entity that has formula C7H6Fe7MoNO7S9." []
synonym: "7Fe-Mo-9S-X-homocitryl cluster" RELATED [UniProt:]
synonym: "FeMoco" RELATED [COMe:]
synonym: "C7H6Fe7MoNO7S9" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9O7.7Fe.Mo.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXAGKWUTUNXJFZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:36267
name: molybdenum oxoacid
synonym: "oxoacids of molybdenum" RELATED [ChEBI:]
synonym: "molybdenum oxoacids" RELATED [ChEBI:]
synonym: "molybdenum oxoacid" EXACT [ChEBI:]
is_a: CHEBI:36265
is_a: CHEBI:35202

[Term]
id: CHEBI:25371
name: molybdic acid
def: "A molybdenum oxoacid that has formula H2MoO4." []
synonym: "dihydroxidodioxidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MoO4" RELATED [ChEBI:]
synonym: "[MoO2(OH)2]" RELATED [ChEBI:]
synonym: "molybdic(VI) acid" RELATED [ChemIDplus:]
synonym: "molybdic acid" EXACT [NIST Chemistry WebBook:]
synonym: "H2MoO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VLAPMBHFAWRUQP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:36263
is_a: CHEBI:36267

[Term]
id: CHEBI:36266
name: dimolybdic acid
def: "A molybdenum oxoacid that has formula H2Mo2O7." []
synonym: "dihydrogen(heptaoxidodimolybdate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)Mo(O)2OMo(O)2(OH)]" RELATED [ChEBI:]
synonym: "mu-oxido-bis(hydroxidodioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Mo2O7" RELATED [IUPAC:]
synonym: "H2Mo2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IKZCNEIJHFHRGH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36267
relationship: is_conjugate_acid_of CHEBI:36268

[Term]
id: CHEBI:30643
name: heptacyanomolybdate(5-)
def: "A molybdenum coordination entity that has formula C7MoN7." []
synonym: "heptacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptacyanidomolybdate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CN)7](5-)" RELATED [MolBase:]
synonym: "C7MoN7" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=NUIMMHWFIJYECW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30642
name: heptacyanomolybdate(4-)
def: "A molybdenum coordination entity that has formula C7MoN7." []
synonym: "[Mo(CN)7](4-)" RELATED [MolBase:]
synonym: "heptacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7MoN7" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LIVMYBBJDDHHDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30694
name: trans-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum
def: "A molybdenum coordination entity that has formula C32H44MoN4P4." []
synonym: "trans-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:]
synonym: "(OC-6-11)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:]
synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDPFEPHNZHOPME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30693
name: cis-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum
def: "A molybdenum coordination entity that has formula C32H44MoN4P4." []
synonym: "(OC-6-22)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:]
synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:]
synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDPFEPHNZHOPME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30703
name: tetrathiomolybdate(2-)
def: "A molybdenum coordination entity that has formula MoS4." []
synonym: "tetrathiomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(T-4)-tetrathioxomolybdate(2-)" RELATED [ChemIDplus:]
synonym: "tetrasulfidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoS4](2-)" RELATED [MolBase:]
synonym: "tetrathioxomolybdate(2-)" RELATED [ChemIDplus:]
synonym: "tetrasulfidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiomolybdate" RELATED [ChemIDplus:]
synonym: "tetrathiomolybdate" RELATED [ChemIDplus:]
synonym: "MoS4" RELATED FORMULA [ChEBI:]
synonym: "[S-][Mo]([S-])(=S)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.4S/q;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXVCSRUYMINUSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:37775
name: molybdenum oxide
synonym: "molybdenum oxides" RELATED [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:37772
name: nonaoxidotrimolybdenum
def: "A molybdenum oxide that has formula Mo3O9." []
synonym: "trimolybdenum nonaoxide" RELATED [NIST Chemistry WebBook:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O6(mu-O)3]" RELATED [ChEBI:]
synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O9]" RELATED [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Mo.9O" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTUMCTKUEJBCQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37775

[Term]
id: CHEBI:37774
name: cyclo-nonaoxidotrimolybdate(2-)
def: "A molybdenum oxide that has formula Mo3O9." []
synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O6(mu-O)3](2-)" RELATED [ChEBI:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O9](2-)" RELATED [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Mo.9O/q;;;;;;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XANKEDIWVADWTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37775
is_a: CHEBI:33660

[Term]
id: CHEBI:37776
name: cyclo-nonaoxidotrimolybdate(1-)
def: "A molybdenum oxide that has formula Mo3O9." []
synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O9](-)" RELATED [ChEBI:]
synonym: "[Mo3O6(mu-O)3](-)" RELATED [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Mo.9O/q;;;;;;;;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KCNIBHSUPLESHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37775
is_a: CHEBI:33660

[Term]
id: CHEBI:30627
name: molybdenum trioxide
def: "A molybdenum oxide that has formula MoO3." []
synonym: "molybdenum(VI) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(6+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoO3" RELATED [IUPAC:]
synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoO3]" RELATED [MolBase:]
synonym: "MoO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Mo](=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.3O" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKQOBWVOAYFWKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37775

[Term]
id: CHEBI:48241
name: molybdenum halide
is_a: CHEBI:35202

[Term]
id: CHEBI:30712
name: molybdenum tetrafluoride
def: "A molybdenum halide that has formula F4Mo." []
synonym: "molybdenum(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoF4" RELATED [IUPAC:]
synonym: "[MoF4]" RELATED [MolBase:]
synonym: "molybdenum tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mo/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=LNDHQUDDOUZKQV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30626
name: molybdenum trichloride
def: "A molybdenum halide that has formula Cl3Mo." []
synonym: "molybdenum(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl3" RELATED [IUPAC:]
synonym: "[MoCl3]" RELATED [MolBase:]
synonym: "molybdenum trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloromolybdenum" RELATED [ChemIDplus:]
synonym: "trichloridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Mo" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Mo/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSSVQAGPXAAOPV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30625
name: molybdenum trifluoride
def: "A molybdenum halide that has formula F3Mo." []
synonym: "molybdenum(3+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF3]" RELATED [MolBase:]
synonym: "molybdenum trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoF3" RELATED [IUPAC:]
synonym: "molybdenum(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3FH.Mo/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=FASQHUUAEIASQS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30711
name: molybdenum pentafluoride
def: "A molybdenum halide that has formula F5Mo." []
synonym: "[MoF5]" RELATED [MolBase:]
synonym: "MoF5" RELATED [IUPAC:]
synonym: "molybdenum pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(5+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(V) fluoride" RELATED [IUPAC:]
synonym: "F5Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5FH.Mo/h5*1H;/q;;;;;+5/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBJFDNVXVFBQDX-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30635
name: molybdenum pentachloride
def: "A molybdenum halide that has formula Cl5Mo." []
synonym: "[MoCl5]" RELATED [MolBase:]
synonym: "molybdenum(5+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentachloromolybdenum" RELATED [ChemIDplus:]
synonym: "molybdenum pentachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl5" RELATED [IUPAC:]
synonym: "pentachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(V) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl5Mo" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5ClH.Mo/h5*1H;/q;;;;;+5/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=GICWIDZXWJGTCI-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30708
name: molybdenum hexafluoride
def: "A molybdenum halide that has formula F6Mo." []
synonym: "molybdenum(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF6]" RELATED [MolBase:]
synonym: "MoF6" RELATED [IUPAC:]
synonym: "hexafluoromolybdenum" RELATED [NIST Chemistry WebBook:]
synonym: "molybdenum hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=RLCOZMCCEKDUPY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30634
name: molybdenum tetrachloride
def: "A molybdenum halide that has formula Cl4Mo." []
synonym: "[MoCl4]" RELATED [MolBase:]
synonym: "molybdenum tetrachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(4+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl4" RELATED [IUPAC:]
synonym: "tetrachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(IV) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Mo" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Mo/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYMJNIHGVDEDFX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48241

[Term]
id: CHEBI:30645
name: octacyanomolybdate(3-)
def: "A molybdenum coordination entity that has formula C8MoN8." []
synonym: "octacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CN)8](3-)" RELATED [MolBase:]
synonym: "octacyanidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8MoN8" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RCJREYIYHXQYTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30639
name: hexacyanomolybdate(3-)
def: "A molybdenum coordination entity that has formula C6MoN6." []
synonym: "hexacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CN)6](3-)" RELATED [MolBase:]
synonym: "hexacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6MoN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMVPMWVCVJOBCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30644
name: octacyanomolybdate(4-)
def: "A molybdenum coordination entity that has formula C8MoN8." []
synonym: "octacyanidomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CN)8](4-)" RELATED [MolBase:]
synonym: "C8MoN8" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNJQZMZKKKXDJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30698
name: tetrachloro(oxo)molybdenum
def: "A molybdenum coordination entity that has formula Cl4MoO." []
synonym: "tetrachloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl4O]" RELATED [MolBase:]
synonym: "tetrachloridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl4O" RELATED [IUPAC:]
synonym: "O=MoCl4" RELATED [ChEBI:]
synonym: "tetrachlorooxomolybdenum" RELATED [IUPAC:]
synonym: "Cl4MoO" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)(Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYEGPKGLVUUIGD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30718
name: trans-bis(dinitrogen)bis(dppe)molybdenum
def: "A molybdenum coordination entity that has formula C52H48MoN4P4." []
synonym: "trans-[Mo(N2)2Dppe2]" RELATED [MolBase:]
synonym: "(OC-6-11)-bis(dinitrogen)bis[ethane-1,2-diylbis(diphenylphosphane)]molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-[Mo(dppe)2(N2)2]" RELATED [IUPAC:]
synonym: "C52H48MoN4P4" RELATED FORMULA [ChEBI:]
synonym: "N#[N][Mo+4]123([N]#N)[P-](CC[P-]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(C[P-]2(c1ccccc1)c1ccccc1)[P-]3(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C26H24P2.Mo.2N2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;2*1-2/h2*1-20H,21-22H2;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZEYRIXZZLVGNMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30646
name: hexaaquamolybdenum(3+)
def: "A molybdenum coordination entity that has formula H12MoO6." []
synonym: "[Mo(OH2)6](3+)" RELATED [MolBase:]
synonym: "hexaaquamolybdenum(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquamolybdenum(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H12MoO6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Mo+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLMKFJLGFSWFJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30716
name: tetrafluoro(oxo)molybdenum
def: "A molybdenum coordination entity that has formula F4MoO." []
synonym: "tetrafluoridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF4O]" RELATED [MolBase:]
synonym: "tetrafluoridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=MoF4" RELATED [ChEBI:]
synonym: "F4MoO" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNQWRUOYFUZKDU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30791
name: tetrachloridobis(pyridine)molybdenum
def: "A molybdenum coordination entity that has formula C10H10Cl4MoN2." []
synonym: "tetrachloridobis(pyridine)molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl4(py)2]" RELATED [IUPAC:]
synonym: "[MoCl4Py2]" RELATED [MolBase:]
synonym: "tetrachloridobis(pyridine)molybdenum(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Cl4MoN2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXMZHCWKRBEVLI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30641
name: hexacyanomolybdate(4-)
def: "A molybdenum coordination entity that has formula C6MoN6." []
synonym: "hexacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CN)6](4-)" RELATED [MolBase:]
synonym: "C6MoN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMKYKIOPCHJPPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30709
name: hexafluoromolybdate(2-)
def: "A molybdenum coordination entity that has formula F6Mo." []
synonym: "hexafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoromolybdate(2-)" EXACT [IUPAC:]
synonym: "[MoF6](2-)" RELATED [MolBase:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFDSCFZKYADRQA-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30714
name: tetrafluoro(selenoxo)molybdenum
def: "A molybdenum coordination entity that has formula F4MoSe." []
synonym: "tetrafluoridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridoselenidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF4Se]" RELATED [MolBase:]
synonym: "F4MoSe" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)=[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mo.Se/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=AKJWDGGXUZAMHK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:30715
name: tetrafluoro(thioxo)molybdenum
def: "A molybdenum coordination entity that has formula F4MoS." []
synonym: "[MoF4S]" RELATED [MolBase:]
synonym: "tetrafluoridosulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridosulfidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4MoS" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZGZZKHMWOJZSQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:52018
name: tetracarbonylbis(hexamethylphosphorous triamide)molybdenum
def: "A molybdenum coordination entity that has formula C16H36MoN6O4P2." []
synonym: "tetracarbonyl[bis(N,N,N',N,N'',N''-hexamethylphosphorous triamide-kappaP)]molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(CO)4{P(NMe2)3}2]" RELATED [ChEBI:]
synonym: "tetracarbonylbis(hexamethylphosphorous triamide-P)molybdenum" RELATED [NIST Chemistry WebBook:]
synonym: "tetracarbonylbis(tris(dimethylamine)phosphine)molybdenum" RELATED [NIST Chemistry WebBook:]
synonym: "C16H36MoN6O4P2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CN(C)[P-](N(C)C)(N(C)C)[Mo++](C#[O])(C#[O])(C#[O])(C#[O])[P-](N(C)C)(N(C)C)N(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H18N3P.4CO.Mo/c2*1-7(2)10(8(3)4)9(5)6;4*1-2;/h2*1-6H3;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRPWFDPCHCSIQK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:37237
name: elemental molybdenum
is_a: CHEBI:25370

[Term]
id: CHEBI:37238
name: dimolybdenum
def: "An elemental molybdenum that has formula Mo2." []
synonym: "dimolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum dimer" RELATED [NIST Chemistry WebBook:]
synonym: "Mo2" RELATED FORMULA [ChEBI:]
synonym: "[Mo]#[Mo]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Mo" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGHDMISTQPRNRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37237

[Term]
id: CHEBI:33742
name: tungsten molecular entity
synonym: "tungsten molecular entity" EXACT [ChEBI:]
synonym: "tungsten compounds" RELATED [ChEBI:]
synonym: "tungsten molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33741

[Term]
id: CHEBI:35233
name: tungsten coordination entity
synonym: "tungsten coordination compounds" RELATED [ChEBI:]
synonym: "tungsten coordination entities" RELATED [ChEBI:]
synonym: "tungsten coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33861
is_a: CHEBI:33742

[Term]
id: CHEBI:30522
name: hexamethyltungsten
def: "A tungsten coordination entity that has formula C6H18W." []
synonym: "hexamethyltungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexamethyl tungsten" RELATED [NIST Chemistry WebBook:]
synonym: "[WMe6]" RELATED [MolBase:]
synonym: "C6H18W" RELATED FORMULA [ChEBI:]
synonym: "C[W](C)(C)(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CH3.W/h6*1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWAZCLPCQDERBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233

[Term]
id: CHEBI:30523
name: octacyanotungstate(3-)
def: "A tungsten coordination entity that has formula C8N8W." []
synonym: "[W(CN)8](3-)" RELATED [MolBase:]
synonym: "octacyanidotungstate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octacyanidotungstate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8N8W" RELATED FORMULA [ChEBI:]
synonym: "N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEDRCTQXKWMYAM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233

[Term]
id: CHEBI:30524
name: octacyanotungstate(4-)
def: "A tungsten coordination entity that has formula C8N8W." []
synonym: "[W(CN)8](4-)" RELATED [MolBase:]
synonym: "octacyanidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "octacyanidotungstate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8N8W" RELATED FORMULA [ChEBI:]
synonym: "N#C[W-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DXWKDNILKAJQNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233

[Term]
id: CHEBI:33481
name: diphosphooctadecatungstate(6-)
def: "A metal oxide cage compound that has formula O62P2W18." []
synonym: "tetrapentacontaoxidobis(tetraoxidophosphato)octadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dohexacontaoxido(diphosphorusoctadecatungsten)ate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphooctadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[W18O54(PO4)2](6-)" RELATED [IUPAC:]
synonym: "diphosphooctadecatungstate(VI)" RELATED [IUPAC:]
synonym: "[P2W18O62](6-)" RELATED [IUPAC:]
synonym: "OCTADECATUNGSTENYL DIPHOSPHATE" RELATED [PDBeChem:]
synonym: "O62P2W18" RELATED FORMULA [PDBeChem:]
synonym: "[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=IJIMKZZSWWOQQM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
is_a: CHEBI:35365

[Term]
id: CHEBI:36272
name: tungstic acid
def: "A tungsten coordination entity that has formula H2O4W." []
synonym: "tungstic(VI) acid" RELATED [ChemIDplus:]
synonym: "[WO2(OH)2]" RELATED [ChEBI:]
synonym: "dihydroxidodioxidotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen wolframate" RELATED [ChemIDplus:]
synonym: "H2WO4" RELATED [IUPAC:]
synonym: "H2O4W" RELATED FORMULA [ChEBI:]
synonym: "[H]O[W](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CMPGARWFYBADJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233
relationship: is_conjugate_acid_of CHEBI:36271

[Term]
id: CHEBI:37771
name: tungsten hexachloride
def: "A tungsten coordination entity that has formula Cl6W." []
synonym: "wolfram hexachloride" RELATED [NIST Chemistry WebBook:]
synonym: "Wolframhexachlorid" RELATED [ChEBI:]
synonym: "tungsten(VI) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten hexachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "WCl6" RELATED [IUPAC:]
synonym: "tungsten(6+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachlorotungsten" RELATED [ChemIDplus:]
synonym: "hexachloridotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WCl6]" RELATED [MolBase:]
synonym: "Cl6W" RELATED FORMULA [ChEBI:]
synonym: "Cl[W](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPGXUAIFQMJJFB-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35233

[Term]
id: CHEBI:53394
name: phosphotungstic acid macromolecule
def: "A heteropolyacid macromolecule with the formula H3PW12O40." []
synonym: "tungstophosphoric acid" RELATED [SUBMITTER:]
synonym: "phosphotungstic acid" RELATED [ChEBI:]
synonym: "12-phosphotungstic acid" RELATED [SUBMITTER:]
synonym: "12-Wolframophosphoric acid" RELATED [ChemIDplus:]
synonym: "PTA" RELATED [SUBMITTER:]
synonym: "12-tungstophosphoric acid" RELATED [SUBMITTER:]
synonym: "dodecatungstophosphoric acid" RELATED [SUBMITTER:]
synonym: "TPA" RELATED [SUBMITTER:]
synonym: "H3O40PW12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53393
is_a: CHEBI:35233

[Term]
id: CHEBI:61432
name: phosphotungstic acid polymer
def: "A heteropolyacid polymer, composed of phosphotungstic acid macromolecules." []
synonym: "12-tungstophosphoric acid" RELATED [ChEBI:]
synonym: "tungstophosphoric acid" RELATED [ChEBI:]
synonym: "phosphotungstic acid" RELATED [ChEBI:]
synonym: "dodecatungstophosphoric acid" RELATED [ChEBI:]
synonym: "12-Wolframophosphoric acid" RELATED [ChEBI:]
synonym: "12-phosphotungstic acid" RELATED [ChEBI:]
synonym: "TPA" RELATED [ChEBI:]
synonym: "PTA" RELATED [ChEBI:]
is_a: CHEBI:61431

[Term]
id: CHEBI:37799
name: tungsten oxide
is_a: CHEBI:33742

[Term]
id: CHEBI:37791
name: nonaoxidotritungsten
def: "A tungsten oxide that has formula O9W3." []
synonym: "[W3O6(mu-O)3]" RELATED [ChEBI:]
synonym: "(WO3)3" RELATED [NIST Chemistry WebBook:]
synonym: "W3O9" RELATED [NIST Chemistry WebBook:]
synonym: "tritungsten nonaoxide" RELATED [NIST Chemistry WebBook:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidotungsten)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaoxidotri-mu-oxido-triangulo-tritungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten oxide" RELATED [NIST Chemistry WebBook:]
synonym: "[W3O9]" RELATED [ChEBI:]
synonym: "O9W3" RELATED FORMULA [ChEBI:]
synonym: "O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/9O.3W" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGLKJKCYBOYXKC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37799

[Term]
id: CHEBI:37792
name: cyclo-nonaoxidotritungstate(2-)
def: "A tungsten oxide that has formula O9W3." []
synonym: "[W3O9](2-)" RELATED [ChEBI:]
synonym: "[W3O6(mu-O)3](2-)" RELATED [ChEBI:]
synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O9W3" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/9O.3W/q;;;;;;;2*-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VFMOOLNNPFTQBN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33660
is_a: CHEBI:37799

[Term]
id: CHEBI:37795
name: cyclo-nonaoxidotritungstate(1-)
def: "A tungsten oxide that has formula O9W3." []
synonym: "[W3O6(mu-O)3](-)" RELATED [ChEBI:]
synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[W3O9](-)" RELATED [ChEBI:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O9W3" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/9O.3W/q;;;;;;;;-1;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWZRYWXQDNSIGR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33660
is_a: CHEBI:37799

[Term]
id: CHEBI:37224
name: seaborgium molecular entity
is_a: CHEBI:33741

[Term]
id: CHEBI:33743
name: manganese group molecular entity
synonym: "manganese group molecular entity" EXACT [ChEBI:]
synonym: "manganese group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:25154
name: manganese molecular entity
synonym: "manganese molecular entity" EXACT [ChEBI:]
synonym: "manganese compounds" RELATED [ChEBI:]
synonym: "manganese molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33743

[Term]
id: CHEBI:35115
name: elemental manganese
is_a: CHEBI:25154

[Term]
id: CHEBI:33011
name: manganide
def: "An elemental manganese that has formula Mn." []
synonym: "manganide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn(-)" RELATED [IUPAC:]
synonym: "manganide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese, ion (Mn1-)" RELATED [ChemIDplus:]
synonym: "manganese(1-)" RELATED [ChemIDplus:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn-]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAKRLAGTRUNQIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35115

[Term]
id: CHEBI:35154
name: manganese(0)
def: "An elemental manganese that has formula Mn." []
synonym: "manganese(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese" RELATED [IUPAC:]
synonym: "Mn(0)" RELATED [ChEBI:]
synonym: "colloidal manganese" RELATED [NIST Chemistry WebBook:]
synonym: "Mnn" RELATED [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35115

[Term]
id: CHEBI:35117
name: manganese coordination entity
synonym: "manganese coordination entities" RELATED [ChEBI:]
synonym: "manganese coordination entity" EXACT [ChEBI:]
synonym: "manganese coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:25154
is_a: CHEBI:33861

[Term]
id: CHEBI:35116
name: manganese oxoacid
synonym: "manganese oxoacids" RELATED [ChEBI:]
synonym: "manganese oxoacid" EXACT [ChEBI:]
is_a: CHEBI:35117

[Term]
id: CHEBI:35119
name: manganic acid
def: "A manganese oxoacid that has formula H2MnO4." []
synonym: "tetraoxomanganic(2-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MnO4" RELATED [IUPAC:]
synonym: "manganic acid" EXACT [IUPAC:]
synonym: "dihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO2(OH)2]" RELATED [IUPAC:]
synonym: "dihydroxidodioxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mangansaeure" RELATED [ChEBI:]
synonym: "manganic(VI) acid" RELATED [ChEBI:]
synonym: "H2MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(=O)O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVMIVKAWUQZOBP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35116
relationship: is_conjugate_acid_of CHEBI:35123

[Term]
id: CHEBI:35124
name: permanganic acid
def: "A manganese oxoacid that has formula HMnO4." []
synonym: "Uebermangansaeure" RELATED [ChEBI:]
synonym: "hydroxidotrioxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO3(OH)]" RELATED [IUPAC:]
synonym: "tetraoxomanganic(1-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mangan(VII)-saeure" RELATED [ChEBI:]
synonym: "manganic(VII) acid" RELATED [ChEBI:]
synonym: "permanganic acid" EXACT [IUPAC:]
synonym: "hydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Permangansaeure" RELATED [ChEBI:]
synonym: "HMnO4" RELATED [IUPAC:]
synonym: "HMnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJBYBXHCMWGGRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35116
relationship: is_conjugate_acid_of CHEBI:25939

[Term]
id: CHEBI:35125
name: hypomanganic acid
def: "A manganese oxoacid that has formula H3MnO4." []
synonym: "tetraoxomanganic(3-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganic(V) acid" RELATED [ChEBI:]
synonym: "trihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxidooxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO(OH)3]" RELATED [IUPAC:]
synonym: "H3MnO4" RELATED [IUPAC:]
synonym: "H3MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=LVCIDEMNVARSJY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35116
relationship: is_conjugate_acid_of CHEBI:35126

[Term]
id: CHEBI:52497
name: maneb
def: "A polymeric complex of manganese with the ethylene bis(dithiocarbamate) anionic ligand." []
synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']manganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC:]
synonym: "C4H6MnN2S4" RELATED FORMULA [ChEBI:]
synonym: "[Mn++].[S-]C(=S)NCCNC([S-])=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKSNLCVSTHTHJA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:35117

[Term]
id: CHEBI:26865
name: technetium molecular entity
synonym: "technetium molecular entity" EXACT [ChEBI:]
synonym: "technetium compounds" RELATED [ChEBI:]
synonym: "technetium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33743

[Term]
id: CHEBI:37225
name: rhenium molecular entity
synonym: "rhenium molecular entities" RELATED [ChEBI:]
synonym: "rhenium molecular entity" EXACT [ChEBI:]
synonym: "rhenium compounds" RELATED [ChEBI:]
is_a: CHEBI:33743

[Term]
id: CHEBI:37241
name: rhenium coordination entity
synonym: "rhenium coordination compounds" RELATED [ChEBI:]
synonym: "rhenium coordination entities" RELATED [ChEBI:]
synonym: "rhenium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33861
is_a: CHEBI:37225

[Term]
id: CHEBI:49851
name: tricarbonyl(1,10-phenanthroline)rhenium(1+)
alt_id: CHEBI:37244
alt_id: CHEBI:49850
def: "A rhenium coordination entity that has formula C15H8N2O3Re." []
synonym: "tricarbonyl(1,10-phenanthroline)rhenium(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tricarbonyl(1,10-phenanthroline)rhenium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" RELATED [PDBeChem:]
synonym: "C15H8N2O3Re" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCPVAMYUZCTTHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37241

[Term]
id: CHEBI:37226
name: bohrium molecular entity
is_a: CHEBI:33743

[Term]
id: CHEBI:33744
name: iron group molecular entity
synonym: "iron group molecular entity" EXACT [ChEBI:]
synonym: "iron group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:24873
name: iron molecular entity
synonym: "iron molecular entities" RELATED [ChEBI:]
synonym: "iron molecular entity" EXACT [ChEBI:]
synonym: "iron compounds" RELATED [ChEBI:]
is_a: CHEBI:33744

[Term]
id: CHEBI:33892
name: iron coordination entity
synonym: "iron coordination compounds" RELATED [ChEBI:]
synonym: "iron coordination entities" RELATED [ChEBI:]
synonym: "iron coordination entity" EXACT [ChEBI:]
is_a: CHEBI:24873
is_a: CHEBI:33861

[Term]
id: CHEBI:30998
name: amminepentacyanoferrate(3-)
def: "An iron coordination entity that has formula C5H3FeN6." []
synonym: "amminepentacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(CN)5(NH3)](3-)" RELATED [MolBase:]
synonym: "amminepentacyanoferrate(II)" RELATED [IUPAC:]
synonym: "(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)" RELATED [ChemIDplus:]
synonym: "amminepentacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "amminepentacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3FeN6" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WMAIYLSNHFAPPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:5020
name: ferricyanide
def: "An iron coordination entity that has formula C6FeN6." []
synonym: "hexacyanoferrate(3-)" RELATED [IUPAC:]
synonym: "[Fe(CN)6](3-)" RELATED [IUPAC:]
synonym: "hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacyanoferrate III" RELATED [ChemIDplus:]
synonym: "hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferric hexacyanide" RELATED [ChemIDplus:]
synonym: "Hexacyanoferrate(III)" RELATED [KEGG COMPOUND:]
synonym: "Hexazyanoferrat(III)" RELATED [ChEBI:]
synonym: "Ferricyanide" EXACT [KEGG COMPOUND:]
synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=CRWNKXHVYMVLCY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:36296
name: hexacyanoferrate(3-) salt
synonym: "ferricyanides" RELATED [ChEBI:]
synonym: "hexacyanoferrate(3-) salts" RELATED [ChEBI:]
synonym: "ferricyanide salts" RELATED [ChEBI:]
synonym: "hexacyanoferrate(3-) salt" EXACT [ChEBI:]
is_a: CHEBI:36295

[Term]
id: CHEBI:30062
name: sodium hexacyanoferrate(3-)
def: "A hexacyanoferrate(3-) salt that has formula C6FeN6Na3." []
synonym: "sodium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trisodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trisodium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "Na3[Fe(CN)6]" RELATED [IUPAC:]
synonym: "sodium hexacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "sodium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexacyanoferrate(III)" RELATED [IUPAC:]
synonym: "Natriumhexazyanoferrat(III)" RELATED [ChEBI:]
synonym: "sodium ferricyanide" RELATED [ChemIDplus:]
synonym: "C6FeN6Na3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGUMNKICOFGUCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36296

[Term]
id: CHEBI:5032
name: ferrocyanide
def: "An iron coordination entity that has formula C6FeN6." []
synonym: "[Fe(CN)6](4-)" RELATED [IUPAC:]
synonym: "Ferrocyanide" EXACT [KEGG COMPOUND:]
synonym: "Hexacyanoferrate II" RELATED [ChemIDplus:]
synonym: "hexacyanoferrate(4-)" RELATED [IUPAC:]
synonym: "hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexazyanoferrat(II)" RELATED [ChEBI:]
synonym: "Hexacyanoferrate(II)" RELATED [KEGG COMPOUND:]
synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORXDSIPBTFAEKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:36294
name: hexacyanoferrate(4-) salt
synonym: "hexacyanoferrate(4-) salt" EXACT [ChEBI:]
synonym: "hexacyanoferrate(4-) salts" RELATED [ChEBI:]
synonym: "ferrocyanides" RELATED [ChEBI:]
synonym: "ferrocyanide salts" RELATED [ChEBI:]
is_a: CHEBI:36295

[Term]
id: CHEBI:30069
name: ferric ferrocyanide
def: "A hexacyanoferrate(4-) salt that has formula C18Fe7N18." []
synonym: "iron(III) hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe4[Fe(CN)6]3" RELATED [IUPAC:]
synonym: "Preussischblau" RELATED [ChEBI:]
synonym: "Turnbulls Blau" RELATED [ChEBI:]
synonym: "iron(3+) ferrocyanide" RELATED [ChemIDplus:]
synonym: "Prussian Blue" RELATED [ChemIDplus:]
synonym: "iron(3+) hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(3+) hexacyanoferrate(4-)" RELATED [IUPAC:]
synonym: "iron(III) hexacyanoferrate(II)" RELATED [IUPAC:]
synonym: "ferric ferrocyanide" EXACT [ChemIDplus:]
synonym: "Berliner Blau" RELATED [ChEBI:]
synonym: "C18Fe7N18" RELATED FORMULA [ChEBI:]
synonym: "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNMNDNSFJMUUFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36294

[Term]
id: CHEBI:30061
name: sodium hexacyanoferrate(4-)
def: "A hexacyanoferrate(4-) salt that has formula C6FeN6Na4." []
synonym: "tetrasodium hexacyanoferrate" RELATED [ChemIDplus:]
synonym: "Natriumhexazyanoferrat(II)" RELATED [ChEBI:]
synonym: "sodium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium ferrocyanide" RELATED [ChemIDplus:]
synonym: "sodium hexacyanoferrate(II)" RELATED [ChemIDplus:]
synonym: "Na4[Fe(CN)6]" RELATED [IUPAC:]
synonym: "sodium hexacyanoferrate(4-)" EXACT [IUPAC:]
synonym: "tetrasodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6FeN6Na4" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OBOWFEZVRNRJBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36294

[Term]
id: CHEBI:7596
name: nitroprusside
def: "An iron coordination entity that has formula C5FeN6O." []
synonym: "[Fe(CN)5(NO)](2-)" RELATED [IUPAC:]
synonym: "Nitroprusside" EXACT [KEGG COMPOUND:]
synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitroferricyanide" RELATED [ChemIDplus:]
synonym: "pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5FeN6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASPOIVQEUUCDQT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30651
name: hexakis(pyridine)iron(2+)
def: "An iron coordination entity that has formula C30H30FeN6." []
synonym: "hexakis(pyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(py)6](2+)" RELATED [IUPAC:]
synonym: "hexakis(pyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FePy6](2+)" RELATED [MolBase:]
synonym: "C30H30FeN6" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N](C=C1)[Fe++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=JQENBGDGOUSDIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30408
name: iron-sulfur cluster
alt_id: CHEBI:24878
alt_id: CHEBI:5976
def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." []
synonym: "Fe-S cluster" RELATED [UniProt:]
synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe-S clusters" RELATED [IUBMB:]
synonym: "[nFe-xS]" RELATED [IUBMB:]
synonym: "iron-sulfur clusters" RELATED [ChEBI:]
synonym: "Iron-sulfur" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33892
is_a: CHEBI:25214

[Term]
id: CHEBI:48796
name: iron-sulfur-molybdenum cluster
alt_id: CHEBI:35234
alt_id: CHEBI:48794
synonym: "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/7Fe.Mo.9S" RELATED InChI [ChEBI:]
synonym: "InChIKey=UZRXIPMKRKMLQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:60504
name: iron-sulfur-iron cofactor
def: "P-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name)" []
synonym: "8Fe-9S-X-homocitryl cluster" RELATED [UniProt:]
synonym: "C7H6Fe8NO7S9" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Fe]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9O7.8Fe.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XHMDOGOORSYDTG-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:49601
name: di-mu-sulfido-diiron
alt_id: CHEBI:21134
alt_id: CHEBI:49600
synonym: "[2Fe-2S] cluster" RELATED [IUBMB:]
synonym: "2Fe-2S" RELATED [UniProt:]
synonym: "di-mu-sulfido-diiron" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2S2] cluster" RELATED [ChEBI:]
synonym: "FE2/S2 (INORGANIC) CLUSTER" RELATED [PDBeChem:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:22897
name: bis-L-cysteinyl bis-L-histidino diiron disulfide
is_a: CHEBI:49601

[Term]
id: CHEBI:26928
name: tetrakis-L-cysteinyl diiron disulfide
is_a: CHEBI:49601

[Term]
id: CHEBI:33737
name: di-mu-sulfido-diiron(2+)
def: "A di-mu-sulfido-diiron that has formula Fe2S2." []
synonym: "[Fe2S2](2+)" RELATED [ChEBI:]
synonym: "di-mu-sulfido-diiron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2(mu-S)2](2+)" RELATED [ChEBI:]
synonym: "di-mu-sulfido-diiron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2Fe-2S](2+)" RELATED [IUBMB:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe+]S[Fe+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Fe.2S/q2*+1;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSOVBBGAMBLACL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49601

[Term]
id: CHEBI:33738
name: di-mu-sulfido-diiron(1+)
def: "A di-mu-sulfido-diiron that has formula Fe2S2." []
synonym: "[2Fe-2S](1+)" RELATED [IUBMB:]
synonym: "di-mu-sulfido-diiron(II,III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2(mu-S)2](+)" RELATED [ChEBI:]
synonym: "di-mu-sulfido-diiron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2S2](+)" RELATED [ChEBI:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]S[Fe+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Fe.2S/q;+1;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MAGIRAZQQVQNKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49601

[Term]
id: CHEBI:33739
name: di-mu-sulfido-diiron(0)
def: "A di-mu-sulfido-diiron that has formula Fe2S2." []
synonym: "di-mu-sulfido-diiron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2S2](0)" RELATED [ChEBI:]
synonym: "2Fe-2S cluster" RELATED [UniProt:]
synonym: "[Fe2(mu-S)2](0)" RELATED [ChEBI:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]S[Fe]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Fe.2S" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIXDOXVAJZFRNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49601

[Term]
id: CHEBI:21135
name: Fe3S2 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:27145
name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino nickel triiron disulfide trioxide
is_a: CHEBI:21135

[Term]
id: CHEBI:27144
name: tris-L-cysteinyl L-cysteine persulfido L-glutamato L-histidino L-serinyl nickel triiron disulfide trioxide
is_a: CHEBI:21135

[Term]
id: CHEBI:21136
name: Fe3S3 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:27149
name: tris-L-cysteinyl triiron trisulfide
is_a: CHEBI:21136

[Term]
id: CHEBI:21137
name: tri-mu-sulfido-mu3-sulfido-triiron
synonym: "[3Fe-4S] cluster" RELATED [IUBMB:]
synonym: "3Fe-4S" RELATED [UniProt:]
synonym: "[Fe3S4] cluster" RELATED [ChEBI:]
synonym: "FE3-S4 CLUSTER" RELATED [PDBeChem:]
synonym: "cuboidal Fe3S4 cluster" RELATED [COMe:]
synonym: "[Fe3S4]" RELATED [ChEBI:]
synonym: "tri-mu-sulfido-mu3-sulfido-triiron" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:22896
name: bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:27143
name: tris-L-cysteinyl L-aspartato tetrairon tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:27141
name: tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:27142
name: tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:27147
name: tris-L-cysteinyl L-serinyl tetrairon tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:27148
name: tris-L-cysteinyl triiron tetrasulfide
is_a: CHEBI:21137

[Term]
id: CHEBI:33740
name: tri-mu-sulfido-mu3-sulfido-triferrate(2-)
def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." []
synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe3S4](2-)" RELATED [ChEBI:]
synonym: "[3Fe-4S](2-)" RELATED [IUBMB:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Fe.2H2S.2S/h;;;2*1H2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEEPVOWWYCAVOU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21137

[Term]
id: CHEBI:47402
name: tri-mu-sulfido-mu3-sulfido-triiron(0)
alt_id: CHEBI:33750
alt_id: CHEBI:47401
def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." []
synonym: "3Fe-4S cluster" RELATED [UniProt:]
synonym: "[Fe3S4](0)" RELATED [ChEBI:]
synonym: "tri-mu-sulfido-mu3-sulfido-triiron(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3Fe-4S](0)" RELATED [IUBMB:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]2S[Fe]3S[Fe]1[S]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Fe.4S" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCXHZBQOKRZXKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21137

[Term]
id: CHEBI:33751
name: tri-mu-sulfido-mu3-sulfido-triiron(1+)
def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." []
synonym: "tri-mu-sulfido-mu3-sulfido-triiron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3Fe-4S](+)" RELATED [ChEBI:]
synonym: "[Fe3S4](+)" RELATED [ChEBI:]
synonym: "[3Fe-4S](1+)" RELATED [IUBMB:]
synonym: "tri-mu-sulfido-mu3-sulfido-triiron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]2S[Fe+]3S[Fe]1[S]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Fe.4S/q;;+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RPARODLSPIFIOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21137

[Term]
id: CHEBI:21138
name: Fe4S2 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:27146
name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino tetrairon disulfide trioxide
is_a: CHEBI:21138

[Term]
id: CHEBI:49883
name: tetra-mu3-sulfido-tetrairon
alt_id: CHEBI:21139
alt_id: CHEBI:49880
synonym: "[Fe4S4]" RELATED [ChEBI:]
synonym: "[Fe4S4] cluster" RELATED [ChEBI:]
synonym: "tetra-mu3-sulfido-tetrairon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[4Fe-4S] cluster" RELATED [IUBMB:]
synonym: "4Fe-4S" RELATED [UniProt:]
synonym: "IRON/SULFUR CLUSTER" RELATED [PDBeChem:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:26930
name: tetrakis-L-cysteinyl tetrairon tetrasulfide
is_a: CHEBI:49883

[Term]
id: CHEBI:33725
name: tetra-mu3-sulfido-tetrairon(0)
def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." []
synonym: "[Fe4S4](0)" RELATED [ChEBI:]
synonym: "Fe4S4" RELATED [IUPAC:]
synonym: "4Fe-4S cluster" RELATED [UniProt:]
synonym: "tetra-mu3-sulfido-tetrairon" RELATED [IUPAC:]
synonym: "[Fe4(mu3-S)4]" RELATED [ChEBI:]
synonym: "tetra-mu3-sulfido-tetrairon(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.4S" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJBDFODJNLIPKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49883

[Term]
id: CHEBI:33723
name: tetra-mu3-sulfido-tetrairon(1+)
def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." []
synonym: "[4Fe-4S](1+)" RELATED [IUBMB:]
synonym: "tetra-mu3-sulfido-tetrairon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe4S4(+)" RELATED [IUPAC:]
synonym: "[Fe4S4](+)" RELATED [ChEBI:]
synonym: "[Fe4(mu3-S)4](+)" RELATED [ChEBI:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.4S/q;;;+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISVAEKDKOPJTJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49883

[Term]
id: CHEBI:33722
name: tetra-mu3-sulfido-tetrairon(2+)
def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." []
synonym: "[Fe4S4](2+)" RELATED [ChEBI:]
synonym: "[4Fe-4S](2+)" RELATED [IUBMB:]
synonym: "Fe4S4(2+)" RELATED [IUPAC:]
synonym: "tetra-mu3-sulfido-tetrairon(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe4(mu3-S)4](2+)" RELATED [ChEBI:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.4S/q;;2*+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEAYMLBNRJYVPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49883

[Term]
id: CHEBI:33724
name: tetra-mu3-sulfido-tetrairon(3+)
def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." []
synonym: "[4Fe-4S](3+)" RELATED [IUBMB:]
synonym: "[Fe4(mu3-S)4](3+)" RELATED [ChEBI:]
synonym: "[Fe4S4](3+)" RELATED [ChEBI:]
synonym: "Fe4S4(3+)" RELATED [IUPAC:]
synonym: "tetra-mu3-sulfido-tetrairon(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.4S/q;3*+1;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGVNICLAQFAOBM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49883

[Term]
id: CHEBI:21140
name: Fe4S5 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:25884
name: pentakis-L-cysteinyl L-histidino nickel tetrairon pentasulfide
is_a: CHEBI:21140

[Term]
id: CHEBI:21141
name: Fe6S6 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:24563
name: hexakis-L-cysteinyl hexairon hexasulfide
is_a: CHEBI:21141

[Term]
id: CHEBI:21142
name: Fe7S9 iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:21277
name: L-cysteinyl-L-histidino-homocitryl molybdenum heptairon nonasulfide
is_a: CHEBI:21142

[Term]
id: CHEBI:21143
name: Fe8S7 iron-sulfur cluster
def: "An iron-sulfur cluster containing 8 iron atoms and 7 sulfur atoms." []
synonym: "Fe8S7 iron-sulfur cluster" EXACT [UniProt:]
synonym: "Fe8S9R7" RELATED FORMULA [ChEBI:]
synonym: "[*][S]1[Fe]2[S]3[Fe]([*])([*])[S]4[Fe]3([*])[S]2[Fe]42[S]([*])[Fe]34[S]5[Fe]6([*])[S]7[Fe]5([*])S23[Fe]17[S]46" RELATED SMILES [ChEBI:]
is_a: CHEBI:30408

[Term]
id: CHEBI:24562
name: hexakis-L-cysteinyl L-serinyl octairon heptasulfide
is_a: CHEBI:21143

[Term]
id: CHEBI:21144
name: FeS iron-sulfur cluster
is_a: CHEBI:30408

[Term]
id: CHEBI:26929
name: tetrakis-L-cysteinyl iron
is_a: CHEBI:21144

[Term]
id: CHEBI:30992
name: ferrate(2-)
def: "An iron coordination entity that has formula FeO4." []
synonym: "tetraoxidoferrate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeO4(2-)" RELATED [IUPAC:]
synonym: "tetraoxidoferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeO4](2-)" RELATED [MolBase:]
synonym: "ferrate(VI)" RELATED [ChEBI:]
synonym: "FeO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Fe]([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.4O/q;;;2*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XGBDPAYTQGQHEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30993
name: ferrate(3-)
def: "An iron coordination entity that has formula FeO4." []
synonym: "tetraoxidoferrate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeO4](3-)" RELATED [ChEBI:]
synonym: "ferrate(V)" RELATED [ChEBI:]
synonym: "FeO4(3-)" RELATED [IUPAC:]
synonym: "tetraoxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeO4" RELATED FORMULA [Beilstein:]
synonym: "[O-][Fe]([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.4O/q;;3*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RZOPKHVTKRHINU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30649
name: hexahydroxidoferrate(3-)
def: "An iron coordination entity that has formula FeH6O6." []
synonym: "hexahydroxidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(OH)6](3-)" RELATED [MolBase:]
synonym: "hexahydroxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeH6O6" RELATED FORMULA [ChEBI:]
synonym: "O[Fe-3](O)(O)(O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30812
name: iron dichloride
def: "An iron coordination entity that has formula Cl2Fe." []
synonym: "[FeCl2]" RELATED [MolBase:]
synonym: "iron(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeCl2" RELATED [IUPAC:]
synonym: "iron dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferrous chloride" RELATED [ChemIDplus:]
synonym: "Cl2Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMCUIPGRVMDVDB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30808
name: iron trichloride
def: "An iron coordination entity that has formula Cl3Fe." []
synonym: "FeCl3" RELATED [IUPAC:]
synonym: "iron(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeCl3]" RELATED [MolBase:]
synonym: "iron(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferric chloride" RELATED [NIST Chemistry WebBook:]
synonym: "iron trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBTARNINKXHZNM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30729
name: ethylenediaminetetraacetatoferrate(1-)
def: "An iron coordination entity that has formula C10H12FeN2O8." []
synonym: "[FeEdta](-)" RELATED [MolBase:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iron(III)-edta" RELATED [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(edta)](-)" RELATED [IUPAC:]
synonym: "Fe(III)-Edta" RELATED [ChemIDplus:]
synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:]
synonym: "[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=UOMQUZPKALKDCA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30730
name: ethylenediaminetetraacetatoferrate(2-)
def: "An iron coordination entity that has formula C10H12FeN2O8." []
synonym: "[Fe(edta)](2-)" RELATED [IUPAC:]
synonym: "Fe(II)-Edta" RELATED [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iron(II)-edta" RELATED [ChemIDplus:]
synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:]
synonym: "[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=JVXHQHGWBAHSSF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30809
name: tetraaquadicyanoiron
def: "An iron coordination entity that has formula C2H8FeN2O4." []
synonym: "tetraaquadicyanidoiron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(CN)2(OH2)4]" RELATED [MolBase:]
synonym: "tetraaquadicyanidoiron" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8FeN2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Fe](C#N)(C#N)([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CN.Fe.4H2O/c2*1-2;;;;;/h;;;4*1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIIGAZDBUOHDLP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30733
name: tetrakis(thiocyanato)ferrate(1-)
def: "An iron coordination entity that has formula C4FeN4S4." []
synonym: "tetrakis(thiocyanato-kappaS)ferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(thiocyanato)ferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(SCN)4](-)" RELATED [MolBase:]
synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Fe-](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+3/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRKVOMOHFPGDSX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30732
name: tetrakis(thiocyanato)ferrate(2-)
def: "An iron coordination entity that has formula C4FeN4S4." []
synonym: "tetrakis(thiocyanato)ferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(thiocyanato-kappaS)ferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(SCN)4](2-)" RELATED [MolBase:]
synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Fe--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=DOFGCAZFAUDGLK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:36295
name: hexacyanoferrate salt
synonym: "hexacyanoferrate salts" RELATED [ChEBI:]
synonym: "hexacyanoferrates" RELATED [ChEBI:]
synonym: "hexacyanoferrate salt" EXACT [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30979
name: tris(2,2'-bipyridine)iron(2+)
def: "An iron coordination entity that has formula C30H24FeN6." []
synonym: "tris(2,2'-bipyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(2,2'-bipyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeDipy3](2+)" RELATED [MolBase:]
synonym: "[Fe(bpy)3](2+)" RELATED [IUPAC:]
synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:]
synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IXBAONBNPIGDAJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30982
name: tris(2,2'-bipyridine)iron(3+)
def: "An iron coordination entity that has formula C30H24FeN6." []
synonym: "tris(2,2'-bipyridine)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeDipy3](3+)" RELATED [MolBase:]
synonym: "tris(2,2'-bipyridine)iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(bpy)3](3+)" RELATED [IUPAC:]
synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:]
synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe+3]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SHUNKGFUEKAKEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:38151
name: ferrienterobactin
synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGILTSZTOFYVBF-UVJOBNTFSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892
relationship: is_conjugate_acid_of CHEBI:28199

[Term]
id: CHEBI:48997
name: hexaaquairon
synonym: "hexaaquairon" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeH12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30647
name: hexaaquairon(2+)
def: "A hexaaquairon that has formula FeH12O6." []
synonym: "[Fe(OH2)6](2+)" RELATED [IUPAC:]
synonym: "hexaaquairon(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquairon(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFCJMVGVPNMORU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48997

[Term]
id: CHEBI:30648
name: hexaaquairon(3+)
def: "A hexaaquairon that has formula FeH12O6." []
synonym: "hexaaquairon(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquairon(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(OH2)6](3+)" RELATED [MolBase:]
synonym: "FeH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Fe+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48997

[Term]
id: CHEBI:48998
name: hexaaquairon(1+)
def: "A hexaaquairon that has formula FeH12O6." []
synonym: "[Fe(OH2)6](+)" RELATED [IUPAC:]
synonym: "hexaaquairon(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquairon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HJBCJDLDAZSNDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:48997

[Term]
id: CHEBI:31595
name: iron tricyanide
def: "An iron coordination entity that has formula C3FeN3." []
synonym: "Fe(CN)3" RELATED [KEGG COMPOUND:]
synonym: "iron(III) cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron cyanide" RELATED [ChemIDplus:]
synonym: "Iron cyanide (Fe(CN)3)" RELATED [KEGG COMPOUND:]
synonym: "Fe(CN)3" RELATED [IUPAC:]
synonym: "Ferric cyanide" RELATED [KEGG COMPOUND:]
synonym: "iron tricyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3FeN3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#C[Fe](C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3CN.Fe/c3*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PANJMBIFGCKWBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30994
name: pentaaquanitrosyliron(2+)
def: "An iron coordination entity that has formula H10FeNO6." []
synonym: "pentaaquanitrosyliron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(NO)(OH2)5](2+)" RELATED [MolBase:]
synonym: "pentaaquanitrosyliron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H10FeNO6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SPCCOGFQLIOSPC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:30950
name: tricarbonylnitrosylferrate(1-)
def: "An iron coordination entity that has formula C3FeNO4." []
synonym: "tricarbonylnitrosylferrate(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(CO)3(NO)](-)" RELATED [MolBase:]
synonym: "tricarbonylnitrosylferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3FeNO4" RELATED FORMULA [ChEBI:]
synonym: "O=N[Fe-](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3CO.Fe.NO/c3*1-2;;1-2/q;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BEHJWLABMNBTPK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:51005
name: ferrocenes
def: "Compounds containing a ferrocene skeleton." []
is_a: CHEBI:33963
is_a: CHEBI:33892

[Term]
id: CHEBI:30675
name: (dimethylcarbamoyl)ferrocene
def: "A ferrocene that has formula C13H15FeNO." []
synonym: "(dimethylcarbamoyl)ferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15FeNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10NO.C5H5.Fe/c1-9(2)8(10)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,1-2H3;1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIOJZNOMZKFSCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:48793
name: 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid
alt_id: CHEBI:30673
alt_id: CHEBI:48792
def: "A ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene." []
synonym: "1-carboxy-1'-[(dimethylamino)carbonyl]ferrocene" RELATED [ChEBI:]
synonym: "[(1,2,3,4,5-eta)-1-carboxycyclopentadienyl][(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron" RELATED [IUPAC:]
synonym: "1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" RELATED [PDBeChem:]
synonym: "C14H15FeNO3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);" RELATED InChI [ChEBI:]
synonym: "InChIKey=QUKRDAUIFVLNSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51005
relationship: has_parent_hydride CHEBI:30672

[Term]
id: CHEBI:30743
name: 1,1'-bis(diphenylphosphanyl)ferrocene
def: "A ferrocene that has formula C34H28FeP2." []
synonym: "1,1'-bis(diphenylphosphanyl)ferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dppf" RELATED [IUPAC:]
synonym: "C34H28FeP2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)P(c1ccccc1)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)P(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=HPXNTHKXCYMIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:30739
name: 1,1'-dimethylferrocene
def: "A ferrocene that has formula C12H14Fe." []
synonym: "1,1'-dimethylferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14Fe" RELATED FORMULA [ChEBI:]
synonym: "CC12C3C4C5C1[Fe]23451234C5C1C2C3(C)C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJFIEPAJMYPAGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:30738
name: ethylferrocene
def: "Ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group." []
synonym: "ethylferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14Fe" RELATED FORMULA [ChEBI:]
synonym: "CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEYMPZDIHJESAH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:30674
name: ferrocenecarboxylic acid
def: "A ferrocene that has formula C11H10FeO2." []
synonym: "ferrocenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxyferrocene" RELATED [IUPAC:]
synonym: "ferrocene carboxylic acid" RELATED [NIST Chemistry WebBook:]
synonym: "C11H10FeO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VUJLGCHOGQEAED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:30672
name: ferrocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes." []
synonym: "bis(eta(5)-cyclopentadienyl)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron bis(cyclopentadienide)" RELATED [ChemIDplus:]
synonym: "dicyclopentadienyl iron" RELATED [ChemIDplus:]
synonym: "iron bis(cyclopentadiene)" RELATED [ChemIDplus:]
synonym: "ferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "di(pi-cyclopentadienyl)iron" RELATED [NIST Chemistry WebBook:]
synonym: "biscyclopentadienyliron" RELATED [ChemIDplus:]
synonym: "bis(eta(5)-cyclopentadienyl)iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron dicyclopentadienyl" RELATED [ChemIDplus:]
synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)iron" RELATED [NIST Chemistry WebBook:]
synonym: "ferrocene" EXACT [ChEBI:]
synonym: "di-2,4-cyclopentadien-1-yliron" RELATED [ChemIDplus:]
synonym: "Dicyclopentadienyleisen" RELATED [ChEBI:]
synonym: "Ferrocen" RELATED [ChEBI:]
synonym: "[FeCp2]" RELATED [MolBase:]
synonym: "bis(cyclopentadienyl)iron" RELATED [NIST Chemistry WebBook:]
synonym: "C10H10Fe" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DFRHTHSZMBROSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51005
is_a: CHEBI:51002

[Term]
id: CHEBI:4991
name: iron(III)  dicitrate
def: "The complex formed between iron(III) and citrate." []
synonym: "{3-[(R)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3-)-kappa(2)O(1),O(5)}{3-[(S)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3-)-kappa(2)O1,O5}iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(III)dicitrate" RELATED [KEGG COMPOUND:]
synonym: "Iron(III)dicitrate" RELATED [KEGG COMPOUND:]
synonym: "C12H22FeO14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C[C@]2(O)CC(O)O[Fe]34(O1)(OC(O)C[C@](O)(CC(O)O3)C(O)O4)OC2O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H11O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7,9,11,13H,1-2H2;/q2*-3;+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ISOHCBXAFHMIHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:60261
name: Fe(III)-ferrioxamine E complex
def: "An iron coordination entity consisting of norcardamine complexed to iron(III)." []
synonym: "[1,12,23-tri(hydroxy-kappaO)-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexonato(3-)-kappa(3)O(2),O(13),O(24)]iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45FeN6O9" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC2=[O][Fe+3]3456ON2CCCCCNC(=O)CCC(=[O]3)N(CCCCCNC(=O)CCC(=[O]4)N(CCCCCN1)O5)O6" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H45N6O9.Fe/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22;/h1-21H2,(H,28,34)(H,29,35)(H,30,36);/q-3;+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=RWWGHKXPINHBJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33892

[Term]
id: CHEBI:5975
name: iron chelate
is_a: CHEBI:33892

[Term]
id: CHEBI:50133
name: iron hydride
synonym: "iron hydride" EXACT [ChEBI:]
synonym: "iron hydrides" RELATED [ChEBI:]
is_a: CHEBI:24873

[Term]
id: CHEBI:30964
name: hexahydridoferrate(4-)
def: "An iron hydride that has formula FeH6." []
synonym: "hexahydridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydridoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeH6](4-)" RELATED [MolBase:]
synonym: "FeH6" RELATED FORMULA [ChEBI:]
synonym: "[H][Fe-4]([H])([H])([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.6H/q-4;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FEKHOXHYNHWTSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50133

[Term]
id: CHEBI:50816
name: iron oxide
is_a: CHEBI:24873

[Term]
id: CHEBI:50819
name: ferric oxide
def: "An iron oxide that has formula Fe2O3." []
synonym: "Eisen(III)-oxid" RELATED [ChEBI:]
synonym: "iron(3+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diiron trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron trioxide" RELATED [ChemIDplus:]
synonym: "Eisentrioxid" RELATED [ChEBI:]
synonym: "Fe2O3" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]O[Fe]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Fe.3O" RELATED InChI [ChEBI:]
synonym: "InChIKey=JEIPFZHSYJVQDO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50816

[Term]
id: CHEBI:50820
name: ferrous oxide
def: "An iron oxide that has formula FeO." []
synonym: "iron(II) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(2+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron oxide" RELATED [ChemIDplus:]
synonym: "iron monoxide" RELATED [NIST Chemistry WebBook:]
synonym: "iron monooxide" RELATED [ChemIDplus:]
synonym: "Eisen(II)-oxid" RELATED [ChEBI:]
synonym: "FeO" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe.O" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQSXHKLRYXJYBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50816

[Term]
id: CHEBI:50821
name: ferrosoferric oxide
def: "An iron oxide that has formula Fe3O4." []
synonym: "ferric ferrous oxide" RELATED [NIST Chemistry WebBook:]
synonym: "Eisen(II,III)-oxid" RELATED [ChEBI:]
synonym: "ferro ferric oxide" RELATED [NIST Chemistry WebBook:]
synonym: "iron(II) diiron(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II,III) oxide" RELATED [NIST Chemistry WebBook:]
synonym: "triiron tetraoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe3O4" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]O[Fe]O[Fe]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Fe.4O" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZVJSHCCFOBDDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50816

[Term]
id: CHEBI:50822
name: iron oxide nanoparticle
def: "A nanoparticle consisting of an iron oxide." []
is_a: CHEBI:50816
is_a: CHEBI:52855

[Term]
id: CHEBI:35732
name: osmium molecular entity
synonym: "osmium compounds" RELATED [ChEBI:]
synonym: "osmium molecular entitiy" RELATED [ChEBI:]
synonym: "osmium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33744

[Term]
id: CHEBI:35731
name: osmium coordination entity
synonym: "osmium coordination entities" RELATED [ChEBI:]
synonym: "osmium coordination compounds" RELATED [ChEBI:]
synonym: "osmium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33861
is_a: CHEBI:35732

[Term]
id: CHEBI:30792
name: cis-bis(2,2'-bipyridine)dichloridoosmium(1+)
def: "An osmium coordination entity that has formula C20H16Cl2N4Os." []
synonym: "cis-[Os(bpy)2Cl2](+)" RELATED [IUPAC:]
synonym: "(OC-6-22)-bis(2,2'-bipyridine)dichloridoosmium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Osmium bis(2,2'-bipyridine)chloride" RELATED [ChemIDplus:]
synonym: "C20H16Cl2N4Os" RELATED FORMULA [ChEBI:]
synonym: "Cl[Os+]123(Cl)[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C10H8N2.2ClH.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*1-8H;2*1H;/q;;;;+3/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRLBRNFVBJIBFV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35731

[Term]
id: CHEBI:30681
name: osmocene
def: "An osmium coordination entity that has formula C10H10Os." []
synonym: "bis(eta(5)-cyclopentadienyl)osmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Os(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)osmium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmocene" EXACT [IUPAC:]
synonym: "C10H10Os" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Os]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=RBPKLTFNJHKDRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35731
is_a: CHEBI:51002

[Term]
id: CHEBI:35656
name: osmiamate
def: "An osmium coordination entity that has formula NO3Os." []
synonym: "nitridotrioxidoosmate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OsN(O)3](-)" RELATED [IUPAC:]
synonym: "NO3Os" RELATED FORMULA [ChEBI:]
synonym: "[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/N.3O.Os/q;;;-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNDOGZCHPZXPCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35731

[Term]
id: CHEBI:35734
name: ruthenium molecular entity
synonym: "ruthenium compounds" RELATED [ChEBI:]
synonym: "ruthenium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33744

[Term]
id: CHEBI:35733
name: ruthenium coordination entity
synonym: "ruthenium coordination compound" RELATED [ChEBI:]
synonym: "ruthenium coordination compounds" RELATED [ChEBI:]
synonym: "ruthenium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33861
is_a: CHEBI:35734

[Term]
id: CHEBI:34956
name: ruthenium red
def: "A ruthenium coordination entity that has formula H42N14O2Ru3.6Cl." []
synonym: "[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6" RELATED [ChEBI:]
synonym: "tetradecaammine dioxotriruthenium hexachloride" RELATED [ChemIDplus:]
synonym: "Ruthenium red" EXACT [KEGG COMPOUND:]
synonym: "tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "H42N14O2Ru3.6Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl6H42N14O2Ru3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZXYSDUPLHOJIOR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:30680
name: ruthenocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Ru." []
synonym: "bis(eta(5)-cyclopentadienyl)ruthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenocene" EXACT [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)ruthenium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ru(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "C10H10Ru" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Ru]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKEJVRMLCVMJLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733
is_a: CHEBI:51002

[Term]
id: CHEBI:36409
name: tris(1,10-phenanthroline)ruthenium(2+)
def: "A ruthenium coordination entity that has formula C36H24N6Ru." []
synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris-(1,10-phenanthroline)ruthenium" RELATED [ChemIDplus:]
synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:36410
name: Delta-tris(1,10-phenanthroline)ruthenium(2+)
def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." []
synonym: "Delta-[Ru(phen)3](2+)" RELATED [IUPAC:]
synonym: "(-)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:]
synonym: "Delta-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36409

[Term]
id: CHEBI:36411
name: Lambda-tris(1,10-phenanthroline)ruthenium(2+)
def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." []
synonym: "Lambda-[Ru(phen)3](2+)" RELATED [IUPAC:]
synonym: "(+)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:]
synonym: "Lambda-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36409

[Term]
id: CHEBI:36414
name: hexaammineruthenium(3+)
def: "A ruthenium coordination entity that has formula H18N6Ru." []
synonym: "hexaammineruthenium(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaammineruthenium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ru(NH3)6](3+)" RELATED [IUPAC:]
synonym: "RUTHENIUM (III) HEXAAMINE ION" RELATED [PDBeChem:]
synonym: "H18N6Ru" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HOOVQFBYNWLMGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:36415
name: hexaammineruthenium(2+)
def: "A ruthenium coordination entity that has formula H18N6Ru." []
synonym: "hexaammineruthenium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ru(NH3)6](2+)" RELATED [MolBase:]
synonym: "hexammineruthenium(II)" RELATED [ChemIDplus:]
synonym: "(OC-6-11)-hexaammineruthenium(2+)" RELATED [ChemIDplus:]
synonym: "hexammineruthenium" RELATED [ChemIDplus:]
synonym: "hexaammineruthenium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H18N6Ru" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CYOQYOGPOTVSHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:52778
name: tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II)
def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units." []
synonym: "tris(4,7-diphenyl-1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C72H48N6Ru" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)C1=CC=[N]2c3c1ccc1C(=CC=[N](c31)[Ru++]2123[N]4=CC=C(c5ccccc5)c5ccc6C(=CC=[N]1c6c45)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2c2c1ccc1C(=CC=[N]3c21)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWLIDTNABLVSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:52932
name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II)
def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units." []
synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:]
synonym: "C66H48N6Ru" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C22H16N2.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SXRJIEOHXJAWKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35733

[Term]
id: CHEBI:37227
name: hassium molecular entity
is_a: CHEBI:33744

[Term]
id: CHEBI:33745
name: copper group molecular entity
synonym: "copper group molecular entity" EXACT [ChEBI:]
synonym: "copper group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:23377
name: copper molecular entity
synonym: "copper compounds" RELATED [ChEBI:]
synonym: "copper molecular entity" EXACT [ChEBI:]
synonym: "copper molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33745

[Term]
id: CHEBI:37403
name: copper coordination entity
synonym: "copper coordination entity" EXACT [ChEBI:]
synonym: "copper coordination compounds" RELATED [ChEBI:]
synonym: "copper coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33861
is_a: CHEBI:23377

[Term]
id: CHEBI:23382
name: copper-sulfur cluster
def: "A copper-sulfur cluster is a unit comprising two or more copper atoms and bridging sulfur ligand(s)." []
synonym: "Cu-S cluster" RELATED [ChEBI:]
synonym: "copper-sulfur clusters" RELATED [ChEBI:]
synonym: "Cu-S clusters" RELATED [ChEBI:]
is_a: CHEBI:25214
is_a: CHEBI:37403

[Term]
id: CHEBI:20884
name: tetracopper-sulfur cluster
synonym: "tetracopper-sulfur clusters" RELATED [ChEBI:]
is_a: CHEBI:23382

[Term]
id: CHEBI:24514
name: heptakis-L-histidino tetracopper mu4-sulfide hydroxide
is_a: CHEBI:20884

[Term]
id: CHEBI:33730
name: mu4-sulfido-quadro-tetracopper
def: "A tetracopper-sulfur cluster that has formula Cu4S." []
synonym: "[Cu4(mu4-S)](n+)" RELATED [ChEBI:]
synonym: "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" RELATED [PDBeChem:]
synonym: "Cu4(mu4-S)" RELATED [COMe:]
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu]12[Cu]3[Cu]4[Cu]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGIWMDIIFLPFOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:20884

[Term]
id: CHEBI:33912
name: mu4-sulfido-quadro-tetracopper(2+)
def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." []
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu4S](2+)" RELATED [ChEBI:]
synonym: "[Cu4(mu4-S)](2+)" RELATED [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu]12[Cu+]3[Cu]4[Cu+]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S/q;;2*+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PDHLXUWHUCJNCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33730

[Term]
id: CHEBI:33959
name: mu4-sulfido-quadro-tetracopper(3+)
def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." []
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu4(mu4-S)](3+)" RELATED [ChEBI:]
synonym: "[Cu4S](3+)" RELATED [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S/q;3*+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVKZOIRTYZENKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33730

[Term]
id: CHEBI:33960
name: mu4-sulfido-quadro-tetracopper(4+)
def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." []
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu4(mu4-S)](4+)" RELATED [ChEBI:]
synonym: "[Cu4S](4+)" RELATED [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S/q4*+1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPHKAYZDTANJRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33730

[Term]
id: CHEBI:33961
name: mu4-sulfido-quadro-tetracopper(5+)
def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." []
synonym: "[Cu4S](5+)" RELATED [ChEBI:]
synonym: "[Cu4(mu4-S)](5+)" RELATED [ChEBI:]
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu+]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S/q3*+1;+2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHJUYCBASMGVFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33730

[Term]
id: CHEBI:33962
name: mu4-sulfido-quadro-tetracopper(6+)
def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." []
synonym: "[Cu4S](6+)" RELATED [ChEBI:]
synonym: "[Cu4(mu4-S)](6+)" RELATED [ChEBI:]
synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(6+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu++]1S234" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Cu.S/q2*+1;2*+2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYEBUOXDTVCPFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33730

[Term]
id: CHEBI:49805
name: [5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)
alt_id: CHEBI:49803
alt_id: CHEBI:37446
def: "A copper coordination entity that has formula C44H36CuN8." []
synonym: "CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN" RELATED [PDBeChem:]
synonym: "CuTMPyP4" RELATED [ChEBI:]
synonym: "copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin" RELATED [ChEBI:]
synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C44H36CuN8" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1ccc(cc1)C1=C2C=CC3=[N]2[Cu]24n5c1ccc5C(c1cc[n+](C)cc1)=C1C=CC(C(c5cc[n+](C)cc5)=c5ccc(=C3c3cc[n+](C)cc3)n25)=[N]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWBZPROSINYBFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:30312
name: tetraammineaquacopper(2+)
def: "A copper coordination entity that has formula CuH14N4O." []
synonym: "tetraammineaquacopper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu(NH3)4(OH2)](2+)" RELATED [MolBase:]
synonym: "tetraammineaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CuH14N4O" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Cu++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRURTKBRGOGIAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:30350
name: [N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)
def: "A copper coordination entity that has formula C7H20CuN4." []
synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[N,N'-bis(2-amino-kappaN-ethyl)propane-1,3-diamine-kappa(2)N,N]copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu(2,3,2-tet)](2+)" RELATED [IUPAC:]
synonym: "[Cu(C7H20N4)](2+)" RELATED [MolBase:]
synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H20CuN4" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].NCCNCCCNCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FNSJCPAXFHHNHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:30344
name: hexaaquacopper(2+)
def: "A copper coordination entity that has formula CuH12O6." []
synonym: "hexaaquacopper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cu(OH2)6](2+)" RELATED [MolBase:]
synonym: "hexaaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CuH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Cu++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OPKPZQYYDPCYCC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:30345
name: tetrakis(pyridine)copper(2+)
def: "A copper coordination entity that has formula C20H20CuN4." []
synonym: "tetrakis(pyridine)copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(pyridine)copper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CuPy4](2+)" RELATED [MolBase:]
synonym: "[Cu(py)4](2+)" RELATED [IUPAC:]
synonym: "C20H20CuN4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N](C=C1)[Cu++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGAWMRURJMDXGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:30346
name: bis(ethane-1,2-diamine)copper(2+)
def: "A copper coordination entity that has formula C4H16CuN4." []
synonym: "bis(ethane-1,2-diamine)copper(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CuEn2](2+)" RELATED [MolBase:]
synonym: "[Cu(en)2](2+)" RELATED [IUPAC:]
synonym: "bis(ethane-1,2-diamine)copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H16CuN4" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].NCCN.NCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATSGLBOJGVTHHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:32603
name: diaquabis(L-histidine)copper(2+)
def: "A copper coordination entity that has formula C12H22CuN6O6." []
synonym: "diaquabis(L-histidine)copper(II)" RELATED [IUPAC:]
synonym: "diaquabis[(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoato]copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diaquabis(L-histidine)copper(2+)" EXACT [IUPAC:]
synonym: "C12H22CuN6O6" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PYEMDCXXTSMMBL-XWKPRDGLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37403

[Term]
id: CHEBI:37404
name: elemental copper
is_a: CHEBI:23377

[Term]
id: CHEBI:30052
name: copper(0)
def: "An elemental copper that has formula Cu." []
synonym: "Cu(0)" RELATED [ChEBI:]
synonym: "Cun" RELATED [IUPAC:]
synonym: "copper" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(0)" EXACT [IUPAC:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37404

[Term]
id: CHEBI:52630
name: copper-63
def: "The stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(63)Cu" RELATED [IUPAC:]
synonym: "(63)29Cu" RELATED [IUPAC:]
synonym: "copper-63" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[63Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30052

[Term]
id: CHEBI:51111
name: copper sulfide
def: "Compounds with the general formula CuxSy." []
synonym: "copper sulphides" RELATED [ChEBI:]
synonym: "copper sulfides" RELATED [ChEBI:]
is_a: CHEBI:23377

[Term]
id: CHEBI:51110
name: copper(2+) sulfide
def: "A copper sulfide that has formula CuS." []
synonym: "copper(2+) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CuS" RELATED [IUPAC:]
synonym: "copper(II) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper sulphide" RELATED [ChemIDplus:]
synonym: "cupric sulfide" RELATED [ChemIDplus:]
synonym: "monocopper monosulfide" RELATED [ChemIDplus:]
synonym: "copper sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper monosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "Kupfer(II)-sulfid" RELATED [ChEBI:]
synonym: "CuS" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Cu++]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu.S/q+2;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMZSGWSJDCOLKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51111

[Term]
id: CHEBI:51115
name: copper(2+) sulfide nanotube
synonym: "copper(II) sulfide nanotube" RELATED [ChEBI:]
synonym: "CuS nanotube" RELATED [ChEBI:]
synonym: "copper sulfide nanotube" RELATED [ChEBI:]
synonym: "CuS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51110
is_a: CHEBI:50796

[Term]
id: CHEBI:51114
name: copper(1+) sulfide
def: "A copper sulfide that has formula Cu2S." []
synonym: "copper(1+) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicopper sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(I) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicopper monosulfide" RELATED [ChemIDplus:]
synonym: "Kupfer(I)-sulfid" RELATED [ChEBI:]
synonym: "cuprasulfide" RELATED [ChemIDplus:]
synonym: "dicopper sulphide" RELATED [ChemIDplus:]
synonym: "cuprous sulfide" RELATED [ChemIDplus:]
synonym: "Cu2S" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Cu+].[Cu+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Cu.S/q2*+1;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQMRBJNRFUQADD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51111

[Term]
id: CHEBI:51116
name: chalcocite
synonym: "Kupferglanz" RELATED [ChEBI:]
synonym: "Kupferglas" RELATED [ChEBI:]
synonym: "calcosita" RELATED [ChEBI:]
synonym: "Chalkosin" RELATED [ChEBI:]
synonym: "calcosina" RELATED [ChEBI:]
synonym: "calcocita" RELATED [ChEBI:]
synonym: "chalcosine" RELATED [ChEBI:]
synonym: "Cu2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51114

[Term]
id: CHEBI:33964
name: silver molecular entity
synonym: "silver molecular entities" RELATED [ChEBI:]
synonym: "silver molecular entity" EXACT [ChEBI:]
synonym: "silver compounds" RELATED [ChEBI:]
is_a: CHEBI:33745

[Term]
id: CHEBI:33966
name: elemental silver
is_a: CHEBI:33964

[Term]
id: CHEBI:9141
name: silver(0)
def: "An elemental silver that has formula Ag." []
synonym: "Argentum" RELATED [KEGG COMPOUND:]
synonym: "Ag(0)" RELATED [ChEBI:]
synonym: "silver metal" RELATED [ChemIDplus:]
synonym: "silver(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agn" RELATED [IUPAC:]
synonym: "Silver" RELATED [KEGG COMPOUND:]
synonym: "Ag" RELATED [KEGG COMPOUND:]
synonym: "silver" RELATED [IUPAC:]
synonym: "Ag" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ag]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33966

[Term]
id: CHEBI:50826
name: silver nanoparticle
def: "A nanoparticle consisting of silver atoms." []
synonym: "AgNP" RELATED [ChEBI:]
synonym: "Ag" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33966
is_a: CHEBI:52855

[Term]
id: CHEBI:33967
name: silver coordination entity
synonym: "silver coordination entities" RELATED [ChEBI:]
synonym: "silver coordination entity" EXACT [ChEBI:]
synonym: "silver coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33964
is_a: CHEBI:33861

[Term]
id: CHEBI:33049
name: diamminesilver(1+)
def: "A silver coordination entity that has formula AgH6N2." []
synonym: "diamminesilver(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminesilver(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ag(NH3)2](+)" RELATED [MolBase:]
synonym: "AgH6N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.2H3N/h;2*1H3/q+1;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWIFJNQIJSKDJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967

[Term]
id: CHEBI:30338
name: silver trifluoride
def: "A silver coordination entity that has formula AgF3." []
synonym: "[AgF3]" RELATED [MolBase:]
synonym: "silver trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(3+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF3" RELATED FORMULA [ChEBI:]
synonym: "F[Ag](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PGGQSYHSNJQLOQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967

[Term]
id: CHEBI:30342
name: tetraaquasilver(2+)
def: "A silver coordination entity that has formula AgH8O4." []
synonym: "tetraaquasilver(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraaquasilver(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ag(OH2)4](2+)" RELATED [MolBase:]
synonym: "AgH8O4" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=AZRMRGWCHDDPCX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967

[Term]
id: CHEBI:30343
name: tetrakis(pyridine)silver(2+)
def: "A silver coordination entity that has formula C20H20AgN4." []
synonym: "tetrakis(pyridine)silver(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ag(py)4](2+)" RELATED [IUPAC:]
synonym: "tetrakis(pyridine)silver(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgPy4](2+)" RELATED [MolBase:]
synonym: "C20H20AgN4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N](C=C1)[Ag++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OINDLVQQDGASSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967

[Term]
id: CHEBI:30534
name: tetrakis(thiocyanato)argentate(3-)
def: "A silver coordination entity that has formula AgC4N4S4." []
synonym: "tetrakis(thiocyanato-kappaS)argentate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ag(SCN)4](3-)" RELATED [MolBase:]
synonym: "tetrakis(thiocyanato)argentate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgC4N4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Ag-3](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHAXUKQHNTVWTR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33967

[Term]
id: CHEBI:33968
name: silver salt
synonym: "silver salts" RELATED [ChEBI:]
is_a: CHEBI:33964

[Term]
id: CHEBI:33969
name: gold molecular entity
synonym: "gold molecular entities" RELATED [ChEBI:]
synonym: "gold molecular entity" EXACT [ChEBI:]
synonym: "gold compounds" RELATED [ChEBI:]
is_a: CHEBI:33745

[Term]
id: CHEBI:33970
name: elemental gold
is_a: CHEBI:33969

[Term]
id: CHEBI:30050
name: gold(0)
def: "An elemental gold that has formula Au." []
synonym: "Aun" RELATED [IUPAC:]
synonym: "gold leaf" RELATED [NIST Chemistry WebBook:]
synonym: "gold(0)" EXACT [IUPAC:]
synonym: "gold flake" RELATED [NIST Chemistry WebBook:]
synonym: "gold" EXACT IUPAC_NAME [IUPAC:]
synonym: "colloidal gold" RELATED [NIST Chemistry WebBook:]
synonym: "Au(0)" RELATED [ChEBI:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33970

[Term]
id: CHEBI:52454
name: gold-197
def: "The stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(197)Au" RELATED [IUPAC:]
synonym: "(197)79Au" RELATED [IUPAC:]
synonym: "gold-197" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[197Au]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30050

[Term]
id: CHEBI:50825
name: gold nanoparticle
def: "A nanoparticle consisting of gold atoms." []
synonym: "AuNP" RELATED [ChEBI:]
synonym: "Au" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33970
is_a: CHEBI:52855

[Term]
id: CHEBI:33971
name: gold coordination entity
synonym: "gold coordination compounds" RELATED [ChEBI:]
synonym: "gold coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33969
is_a: CHEBI:33861

[Term]
id: CHEBI:49491
name: dicyanoaurate(1-)
alt_id: CHEBI:30053
alt_id: CHEBI:49489
def: "A gold coordination entity that has formula C2AuN2." []
synonym: "bis(cyano-kappaC)aurate(1-)" RELATED [ChEBI:]
synonym: "dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicyanoaurate" RELATED [ChemIDplus:]
synonym: "dicyanoaurate(I)" RELATED [IUPAC:]
synonym: "dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Au(CN)2](-)" RELATED [IUPAC:]
synonym: "GOLD (I) CYANIDE ION" RELATED [PDBeChem:]
synonym: "C2AuN2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Au-]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CN.Au/c2*1-2;/q;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MCGDAJGJWGIPGQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30337
name: digold hexachloride
def: "A gold coordination entity that has formula Au2Cl6." []
synonym: "Cl2Au(mu-Cl)2AuCl2" RELATED [ChEBI:]
synonym: "[Au2Cl6]" RELATED [ChEBI:]
synonym: "di-mu-chlorido-bis(dichloridogold)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au2(mu-Cl)2Cl4" RELATED [ChEBI:]
synonym: "digold hexachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au2Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBMKGXJIWAECOQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30080
name: gold pentafluoride
def: "A gold coordination entity that has formula AuF5." []
synonym: "[AuF5]" RELATED [MolBase:]
synonym: "AuF5" RELATED [IUPAC:]
synonym: "gold pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(5+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuF5" RELATED FORMULA [ChEBI:]
synonym: "F[Au](F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLYSAMSIXPXFDZ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30079
name: gold tribromide
def: "A gold coordination entity that has formula AuBr3." []
synonym: "gold tribromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuBr3" RELATED [IUPAC:]
synonym: "[AuBr3]" RELATED [MolBase:]
synonym: "gold(III) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuBr3" RELATED FORMULA [ChEBI:]
synonym: "Br[Au](Br)Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.3BrH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OVWPJGBVJCTEBJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30076
name: gold trichloride
def: "A gold coordination entity that has formula AuCl3." []
synonym: "[AuCl3]" RELATED [MolBase:]
synonym: "AuCl3" RELATED [IUPAC:]
synonym: "gold trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[Au](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJHLTVSLYWWTEF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30077
name: gold trifluoride
def: "A gold coordination entity that has formula AuF3." []
synonym: "gold trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuF3" RELATED [IUPAC:]
synonym: "AuF3" RELATED FORMULA [ChEBI:]
synonym: "F[Au](F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.3FH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIXONLGLPJQPCW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30325
name: tetraamminegold(3+)
def: "A gold coordination entity that has formula H12AuN4." []
synonym: "tetraamminegold(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraamminegold(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Au(NH3)4](3+)" RELATED [ChEBI:]
synonym: "H12AuN4" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Au+3]([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4H3N/h;4*1H3/q+3;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKGCBKAJSJSHOL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30324
name: tetracyanoaurate(1-)
def: "A gold coordination entity that has formula C4AuN4." []
synonym: "[Au(CN)4](-)" RELATED [MolBase:]
synonym: "tetracyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracyanidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4AuN4" RELATED FORMULA [ChEBI:]
synonym: "N#C[Au-](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.Au/c4*1-2;/q;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ABVLADAWXOXTAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:30328
name: tetranitratoaurate(1-)
def: "A gold coordination entity that has formula AuN4O12." []
synonym: "tetranitratoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Au(ONO2)4](-)" RELATED [ChEBI:]
synonym: "[Au(NO3)4](-)" RELATED [MolBase:]
synonym: "tetranitratoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuN4O12" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)O[Au-](ON(=O)=O)(ON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.4NO3/c;4*2-1(3)4/q+3;4*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQMQOLJPJQIREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33971

[Term]
id: CHEBI:33972
name: gold salt
synonym: "gold salts" RELATED [ChEBI:]
is_a: CHEBI:33969

[Term]
id: CHEBI:30078
name: gold monochloride
def: "A gold salt that has formula AuCl." []
synonym: "AuCl" RELATED [IUPAC:]
synonym: "Gold chloride" RELATED [NIST Chemistry WebBook:]
synonym: "gold(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuCl" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Au+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FDWREHZXQUYJFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33972

[Term]
id: CHEBI:37232
name: roentgenium molecular entity
is_a: CHEBI:33745

[Term]
id: CHEBI:33746
name: vanadium group molecular entity
synonym: "vanadium group molecular entity" EXACT [ChEBI:]
synonym: "vanadium group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:27275
name: vanadium molecular entity
synonym: "vanadium molecular entities" RELATED [ChEBI:]
synonym: "vanadium molecular entity" EXACT [ChEBI:]
synonym: "vanadium compounds" RELATED [ChEBI:]
is_a: CHEBI:33746

[Term]
id: CHEBI:35166
name: vanadium coordination entity
synonym: "vanadium coordination compounds" RELATED [ChEBI:]
synonym: "vanadium coordination entities" RELATED [ChEBI:]
synonym: "vanadium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:27275
is_a: CHEBI:33861

[Term]
id: CHEBI:30676
name: vanadocene
def: "A vanadium coordination entity that has formula C10H10V." []
synonym: "[V(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)vanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadocene" EXACT [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)vanadium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10V" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[V]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLOUOHCQKJMDFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35166
is_a: CHEBI:51002

[Term]
id: CHEBI:35200
name: heptacyanovanadate(4-)
def: "A vanadium coordination entity that has formula C7N7V." []
synonym: "heptacyanidovanadate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptacyanidovanadate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[V(CN)7](4-)" RELATED [MolBase:]
synonym: "C7N7V" RELATED FORMULA [ChEBI:]
synonym: "N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYOSXCPNGCLUGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35166

[Term]
id: CHEBI:35201
name: heptacyanovanadate(2-)
def: "A vanadium coordination entity that has formula C7N7V." []
synonym: "heptacyanidovanadate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[V(CN)7](2-)" RELATED [MolBase:]
synonym: "heptacyanidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7N7V" RELATED FORMULA [ChEBI:]
synonym: "N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHNZBVOCOCHOCG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35166

[Term]
id: CHEBI:27273
name: vanadic acid
def: "A transition element oxoacid that has formula H3O4V." []
synonym: "Vanadiumsaeure" RELATED [ChEBI:]
synonym: "[VO(OH)3]" RELATED [IUPAC:]
synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3VO4" RELATED [IUPAC:]
synonym: "H3O4V" RELATED FORMULA [ChEBI:]
synonym: "[H]O[V](=O)(O[H])O[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQEVDHBJGNOKKO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:35169
is_a: CHEBI:36265
is_a: CHEBI:35166

[Term]
id: CHEBI:60357
name: iron-sulfur-vanadium cofactor
alt_id: CHEBI:60503
def: "A 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen." []
synonym: "nitrogenase iron-vanadium cofactor" RELATED [SUBMITTER:]
synonym: "7Fe-V-9S-X-homocitryl cluster" RELATED [SUBMITTER:]
synonym: "7Fe-V-9S-X-homocitryl cluster" RELATED [UniProt:]
synonym: "C7H6Fe7NO7S9V" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[V]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9O7.7Fe.N.9S.V/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;+2/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXVNVMVAVFDURP-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35166

[Term]
id: CHEBI:35171
name: elemental vanadium
is_a: CHEBI:27275

[Term]
id: CHEBI:35170
name: vanadium(0)
def: "An elemental vanadium that has formula V." []
synonym: "vanadium dust" RELATED [ChemIDplus:]
synonym: "vanadium" RELATED [IUPAC:]
synonym: "Vn" RELATED [IUPAC:]
synonym: "vanadium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(0)" RELATED [ChEBI:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35171

[Term]
id: CHEBI:52456
name: vanadium-51
def: "The stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2." []
synonym: "(51)23V" RELATED [IUPAC:]
synonym: "(51)V" RELATED [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[51V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35170

[Term]
id: CHEBI:37221
name: niobium molecular entity
is_a: CHEBI:33746

[Term]
id: CHEBI:37222
name: tantalum molecular entity
is_a: CHEBI:33746

[Term]
id: CHEBI:37223
name: dubnium molecular entity
is_a: CHEBI:33746

[Term]
id: CHEBI:33747
name: nickel group molecular entity
synonym: "nickel group molecular entity" EXACT [ChEBI:]
synonym: "nickel group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:33748
name: nickel molecular entity
synonym: "nickel compounds" RELATED [ChEBI:]
synonym: "nickel molecular entity" EXACT [ChEBI:]
synonym: "nickel molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33747

[Term]
id: CHEBI:35438
name: nickel coordination entity
synonym: "nickel coordination compounds" RELATED [ChEBI:]
synonym: "nickel coordination entity" EXACT [ChEBI:]
synonym: "nickel coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33748

[Term]
id: CHEBI:49928
name: tetracyanonickelate(2-)
alt_id: CHEBI:49927
alt_id: CHEBI:30025
def: "A nickel coordination entity that has formula C4N4Ni." []
synonym: "TETRACYANONICKELATE ION" RELATED [PDBeChem:]
synonym: "tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SP-4-1)-tetrakis(cyano-C)nickelate(2-)" RELATED [ChemIDplus:]
synonym: "tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracyanonickelate" RELATED [ChemIDplus:]
synonym: "[Ni(CN)4](2-)" RELATED [IUPAC:]
synonym: "C4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FUWOSUXMFKRUSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30368
name: tetracyanonickelate(4-)
def: "A nickel coordination entity that has formula C4N4Ni." []
synonym: "tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(CN)4](4-)" RELATED [IUPAC:]
synonym: "tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CN.Ni/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXNMJTRAPAVKOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:35439
name: pentacyanonickelate(3-)
synonym: "pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5N5Ni" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30370
name: (TBPY-5)-pentacyanonickelate(3-)
def: "A pentacyanonickelate(3-) that has formula C5N5Ni." []
synonym: "(TBPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(TBPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(CN)5](3-)" RELATED [MolBase:]
synonym: "C5N5Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35439

[Term]
id: CHEBI:30371
name: (SPY-5)-pentacyanonickelate(3-)
def: "A pentacyanonickelate(3-) that has formula C5N5Ni." []
synonym: "(SPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(CN)5](3-)" RELATED [MolBase:]
synonym: "C5N5Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35439

[Term]
id: CHEBI:30369
name: pentacyanonickelate(2-)
def: "A nickel coordination entity that has formula C5N5Ni." []
synonym: "[Ni(CN)5](2-)" RELATED [IUPAC:]
synonym: "pentacyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentacyanidonickelate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5N5Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni--](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YUMJGKSXLMJMDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30374
name: tetraamminediaquanickel(2+)
def: "A nickel coordination entity that has formula H16N4NiO2." []
synonym: "tetraamminediaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(NH3)4(OH2)2](2+)" RELATED [MolBase:]
synonym: "tetraamminediaquanickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H16N4NiO2" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ni++]([O]([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRYRPCCQFHGQPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30379
name: ethylenediaminetetraacetatonickelate(2-)
def: "A nickel coordination entity that has formula C10H12N2NiO8." []
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(edta)](2-)" RELATED [IUPAC:]
synonym: "[NiEdta](2-)" RELATED [MolBase:]
synonym: "C10H12N2NiO8" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HTLPAEWBUABNNS-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30373
name: hexaamminenickel(2+)
def: "A nickel coordination entity that has formula H18N6Ni." []
synonym: "[Ni(NH3)6](2+)" RELATED [IUPAC:]
synonym: "hexaamminenickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaamminenickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H18N6Ni" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H3N.Ni/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CPZZEOWMWRFVMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30375
name: hexaaquanickel(2+)
def: "A nickel coordination entity that has formula H12NiO6." []
synonym: "hexaaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquanickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(OH2)6](2+)" RELATED [MolBase:]
synonym: "H12NiO6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ni++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VMNGQVOJJXRBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30384
name: dibromobis(triethylphosphane)nickel
def: "A nickel coordination entity that has formula C12H30Br2NiP2." []
synonym: "dibromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiBr2(PEt3)2]" RELATED [MolBase:]
synonym: "dibromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H30Br2NiP2" RELATED FORMULA [ChEBI:]
synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SJKONMDCALKWEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30679
name: nickelocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Ni." []
synonym: "Nickelocen" RELATED [ChEBI:]
synonym: "di-pi-cyclopentadienylnickel" RELATED [NIST Chemistry WebBook:]
synonym: "[Ni(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)nickel" RELATED [NIST Chemistry WebBook:]
synonym: "bis(eta(5)-cyclopentadienyl)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickelocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Ni" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Ni]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FOOKRXHSBKEWSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438
is_a: CHEBI:51002

[Term]
id: CHEBI:30380
name: tetraaqua(ethane-1,2-diamine)nickel(2+)
def: "A nickel coordination entity that has formula C2H16N2NiO4." []
synonym: "tetraaqua(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(en)(OH2)4](2+)" RELATED [IUPAC:]
synonym: "[Ni(OH2)4En](2+)" RELATED [MolBase:]
synonym: "tetraaqua(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H16N2NiO4" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZQVJMBWRQERX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30393
name: tetrakis(pyridine)nickel(2+)
def: "A nickel coordination entity that has formula C20H20N4Ni." []
synonym: "tetrakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(py)4](2+)" RELATED [IUPAC:]
synonym: "[NiPy4](2+)" RELATED [MolBase:]
synonym: "C20H20N4Ni" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEZWDLSPDOTRIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30382
name: tetrakis(trifluorophosphane)nickel
def: "A nickel coordination entity that has formula F12NiP4." []
synonym: "[Ni(PF3)4]" RELATED [IUPAC:]
synonym: "tetrakis(phosphorus trifluoride)nickel" RELATED [NIST Chemistry WebBook:]
synonym: "Tetrakis(trifluorophosphine)nickel" RELATED [ChemIDplus:]
synonym: "tetrakis(trifluorophosphane)nickel" EXACT [IUPAC:]
synonym: "tetrakis(trifluoridophosphorus)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "F12NiP4" RELATED FORMULA [ChEBI:]
synonym: "F[P-](F)(F)[Ni+4]([P-](F)(F)F)([P-](F)(F)F)[P-](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4F3P.Ni/c4*1-4(2)3;" RELATED InChI [ChEBI:]
synonym: "InChIKey=TXBNRHVYQQTHJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30385
name: tribromobis(triethylphosphane)nickel
def: "A nickel coordination entity that has formula C12H30Br3NiP2." []
synonym: "tribromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiBr3(PEt3)2]" RELATED [MolBase:]
synonym: "tribromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H30Br3NiP2" RELATED FORMULA [ChEBI:]
synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WRNLWKOMPKNQJK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30381
name: tris(ethane-1,2-diamine)nickel(2+)
def: "A nickel coordination entity that has formula C6H24N6Ni." []
synonym: "tris(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiEn3](2+)" RELATED [MolBase:]
synonym: "[Ni(en)3](2+)" RELATED [IUPAC:]
synonym: "tris(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H24N6Ni" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])CC[N]([H])([H])[Ni++]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=UREWEEKALSAYFG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:34887
name: nickel dichloride
def: "A compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2." []
synonym: "[NiCl2]" RELATED [IUPAC:]
synonym: "Nickel chloride" RELATED [KEGG COMPOUND:]
synonym: "nickel(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickelous chloride" RELATED [ChemIDplus:]
synonym: "nickel dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "NiCl2" RELATED [IUPAC:]
synonym: "Nickel(II) chloride" RELATED [KEGG COMPOUND:]
synonym: "Cl2Ni" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[Ni]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QMMRZOWCJAIUJA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30394
name: hexakis(pyridine)nickel(2+)
def: "A nickel coordination entity that has formula C30H30N6Ni." []
synonym: "hexakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(py)6](2+)" RELATED [IUPAC:]
synonym: "C30H30N6Ni" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMCHEAMBCNIJLW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:30392
name: nickel tetrafluoride
def: "A nickel coordination entity that has formula F4Ni." []
synonym: "NiF4" RELATED [IUPAC:]
synonym: "tetrafluoridonickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiF4]" RELATED [MolBase:]
synonym: "nickel(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Ni" RELATED FORMULA [ChEBI:]
synonym: "F[Ni](F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4FH.Ni/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSQLWDFHNPKAME-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35438

[Term]
id: CHEBI:33749
name: platinum molecular entity
synonym: "platinum molecular entity" EXACT [ChEBI:]
synonym: "platinum molecular entities" RELATED [ChEBI:]
synonym: "platinum compounds" RELATED [ChEBI:]
is_a: CHEBI:33747

[Term]
id: CHEBI:33862
name: platinum coordination entity
synonym: "platinum coordination entity" EXACT [ChEBI:]
synonym: "platinum coordination entities" RELATED [ChEBI:]
synonym: "platinum coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33749
is_a: CHEBI:33861

[Term]
id: CHEBI:30650
name: diaquatetrahydroxidoplatinum
def: "A platinum coordination entity that has formula H8O6Pt." []
synonym: "diaquatetrahydroxidoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "diaquatetrahydroxidoplatinum(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diaquatetrahydroxyplatinum" RELATED [ChemIDplus:]
synonym: "[Pt(OH)4(OH2)2]" RELATED [ChEBI:]
synonym: "H8O6Pt" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILXDKMTYQJUXAB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:31355
name: carboplatin
def: "A platinum coordination entity that has formula C6H12N2O4Pt." []
synonym: "cbdca" RELATED [ChemIDplus:]
synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" RELATED [ChemIDplus:]
synonym: "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)" RELATED [ChemIDplus:]
synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" RELATED [ChemIDplus:]
synonym: "Paraplatin" RELATED [ChemIDplus:]
synonym: "Carboplatin" EXACT [KEGG DRUG:]
synonym: "C6H12N2O4Pt" RELATED FORMULA [ChEBI:]
synonym: "C6H6O4Pt.2H3N" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLESAACUTLOWQZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:31941
name: oxaliplatin
def: "A platinum coordination entity that has formula C6H14N2.C2O4.Pt." []
synonym: "(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eloxatin" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "oxaliplatine" RELATED INN [ChEBI:]
synonym: "oxaliplatino" RELATED INN [DrugBank:]
synonym: "(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum" RELATED [ChemIDplus:]
synonym: "oxalato(1,2-diaminocyclohexane)platinum(II)" RELATED [ChemIDplus:]
synonym: "oxaliplatinum" RELATED INN [DrugBank:]
synonym: "Oxaliplatin" EXACT [KEGG COMPOUND:]
synonym: "oxaliplatin" RELATED INN [KEGG DRUG:]
synonym: "C6H14N2.C2O4.Pt" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C8H14N2O4Pt" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZROHGHOFXNOHSO-BNTLRKBRSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:31898
name: nedaplatin
def: "A platinum coordination entity that has formula C2H8N2O3Pt." []
synonym: "(SP-4-3)-diammine[(hydroxy-kappaO)acetato(2-)-kappaO]platinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nedaplatin" EXACT [KEGG COMPOUND:]
synonym: "(glycolato-O,O')diammineplatinum(II)" RELATED [ChemIDplus:]
synonym: "cis-diammine(glycolato)platinum(II)" RELATED [ChemIDplus:]
synonym: "cis-diammine(glycolato)platinum" RELATED [ChemIDplus:]
synonym: "C2H8N2O3Pt" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYAVMUDJCHAASE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:51214
name: diamminedichloroplatinum
synonym: "diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "diammine(dichloro)platinum" RELATED [ChEBI:]
synonym: "diammineplatinum dichloride" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:27899
name: cisplatin
alt_id: CHEBI:23314
alt_id: CHEBI:3722
def: "A platinum-containing anticancer drug that interacts with, and forms cross-links between, DNA and proteins. It is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary." []
synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Platamine" RELATED [DrugBank:]
synonym: "Peyrone's salt" RELATED [ChEBI:]
synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase:]
synonym: "cis-DDP" RELATED [ChemIDplus:]
synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus:]
synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus:]
synonym: "cisplatinum" RELATED INN [ChemIDplus:]
synonym: "Platinol" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank:]
synonym: "cisplatin" RELATED INN [ChemIDplus:]
synonym: "Randa" RELATED BRAND_NAME [DrugBank:]
synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank:]
synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus:]
synonym: "cisplatino" RELATED INN [ChemIDplus:]
synonym: "Peyrone's chloride" RELATED [ChemIDplus:]
synonym: "Platinex" RELATED BRAND_NAME [DrugBank:]
synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cisplatine" RELATED INN [ChemIDplus:]
synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank:]
synonym: "Cisplatin" EXACT [KEGG COMPOUND:]
synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:]
synonym: "H6Cl2N2Pt" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXZZYRPGZAFOLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51214

[Term]
id: CHEBI:35852
name: transplatin
def: "A diamminedichloroplatinum that has formula Cl2H6N2Pt." []
synonym: "trans-DDP" RELATED [ChemIDplus:]
synonym: "trans-Platinum(II) diamminedichloride" RELATED [ChemIDplus:]
synonym: "(SP-4-1)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Dichlorodiammine platinum" RELATED [ChemIDplus:]
synonym: "trans-Platinum(II) ammonium chloride" RELATED [ChemIDplus:]
synonym: "trans-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SP-4-1)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Platinumdiammine dichloride" RELATED [ChemIDplus:]
synonym: "trans-Diamminedichloroplatinum" RELATED [ChemIDplus:]
synonym: "Cl2H6N2Pt" RELATED FORMULA [ChemIDplus:]
synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXZZYRPGZAFOLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51214

[Term]
id: CHEBI:49801
name: platinum dichloride
def: "A platinum coordination entity consisting of platinum(II) bound to two chlorine atoms." []
synonym: "Muriate of platinum" RELATED [ChemIDplus:]
synonym: "Platinium dichloride" RELATED [ChemIDplus:]
synonym: "PLATINUM(II) DI-CHLORIDE" RELATED [PDBeChem:]
synonym: "Platinous chloride" RELATED [ChemIDplus:]
synonym: "platinum(2+) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(II) chloride" RELATED [ChemIDplus:]
synonym: "Cl2Pt" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pt]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=CLSUSRZJUQMOHH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33862

[Term]
id: CHEBI:49202
name: elemental platinum
is_a: CHEBI:33749

[Term]
id: CHEBI:33400
name: platinum(0)
def: "An elemental platinum that has formula Pt." []
synonym: "Pt(0)" RELATED [ChEBI:]
synonym: "platinum metal" RELATED [NIST Chemistry WebBook:]
synonym: "platinum" RELATED [IUPAC:]
synonym: "Ptn" RELATED [IUPAC:]
synonym: "platinum black" RELATED [NIST Chemistry WebBook:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pt" RELATED InChI [ChEBI:]
synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49202

[Term]
id: CHEBI:50831
name: platinum nanoparticle
def: "A nanoparticle consisting of platinum atoms." []
synonym: "Pt NP" RELATED [ChEBI:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
is_a: CHEBI:49202
is_a: CHEBI:52855

[Term]
id: CHEBI:37230
name: palladium molecular entity
synonym: "palladium compounds" RELATED [ChEBI:]
synonym: "palladium molecular entities" RELATED [ChEBI:]
synonym: "palladium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33747

[Term]
id: CHEBI:52858
name: elemental palladium
is_a: CHEBI:37230

[Term]
id: CHEBI:52853
name: palladium nanoparticle
def: "A nanoparticle consisting of palladium atoms." []
synonym: "Pd nanoparticle" RELATED [SUBMITTER:]
synonym: "Pd NP" RELATED [SUBMITTER:]
is_a: CHEBI:52855
is_a: CHEBI:52858

[Term]
id: CHEBI:53435
name: palladium coordination entity
synonym: "palladium coordination entities" RELATED [ChEBI:]
synonym: "palladium coordination compound" RELATED [ChEBI:]
synonym: "palladium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:37230

[Term]
id: CHEBI:53434
name: palladium(II) chloride
def: "A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms." []
synonym: "Palladium dichloride" RELATED [ChemIDplus:]
synonym: "Palladium(II) chloride" EXACT [ChemIDplus:]
synonym: "Dichloropalladium" RELATED [ChemIDplus:]
synonym: "Palladium(2+) chloride" RELATED [ChemIDplus:]
synonym: "Palladous chloride" RELATED [ChemIDplus:]
synonym: "Palladium chloride" RELATED [ChemIDplus:]
synonym: "PdCl2" RELATED [ChEBI:]
synonym: "Cl2Pd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pd]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIBWKRNGBLPSSY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53435

[Term]
id: CHEBI:37231
name: darmstadtium molecular entity
is_a: CHEBI:33747

[Term]
id: CHEBI:33767
name: cobalt group molecular entity
synonym: "cobalt group molecular entities" RELATED [ChEBI:]
synonym: "cobalt group molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:33888
name: cobalt molecular entity
synonym: "cobalt compounds" RELATED [ChEBI:]
synonym: "cobalt molecular entity" EXACT [ChEBI:]
synonym: "cobalt molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33767

[Term]
id: CHEBI:33890
name: cobalt coordination entity
synonym: "cobalt coordination compounds" RELATED [ChEBI:]
synonym: "cobalt coordination entities" RELATED [ChEBI:]
synonym: "cobalt coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33888
is_a: CHEBI:33861

[Term]
id: CHEBI:30678
name: cobaltocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Co." []
synonym: "cobaltocene" EXACT [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)cobalt(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Co" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Co]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXFGMRZPRDJDEK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890
is_a: CHEBI:51002

[Term]
id: CHEBI:30330
name: hexaamminecobalt(2+)
def: "A cobalt coordination entity that has formula CoH18N6." []
synonym: "hexaamminecobalt(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaamminecobalt(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(NH3)6](2+)" RELATED [MolBase:]
synonym: "CoH18N6" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.6H3N/h;6*1H3/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=JUDIFEZHDXDZRH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:30027
name: hexaamminecobalt(3+)
def: "A cobalt coordination entity that has formula CoH18N6." []
synonym: "COBALT HEXAMMINE ION" RELATED [PDBeChem:]
synonym: "hexaamminecobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(NH3)6](3+)" RELATED [IUPAC:]
synonym: "hexaamminecobalt(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CoH18N6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=DYLMFCCYOUSRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:63021
name: hexaamminecobalt(III) chloride
def: "A cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions." []
synonym: "hexammine cobalt(III) chloride" RELATED [SUBMITTER:]
synonym: "hexaamminecobalt(3+) trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt hexammine chloride" RELATED [SUBMITTER:]
synonym: "Hexaaminecobalt chloride" RELATED [ChemIDplus:]
synonym: "Hexaaminecobalt trichloride" RELATED [ChemIDplus:]
synonym: "hexaamminecobalt(III) chloride" EXACT [ChEBI:]
synonym: "Cobalt-hexamine chloride" RELATED [ChemIDplus:]
synonym: "Cl3CoH18N6" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JXBGZYGSWFSYFI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:30323
name: hexaaquacobalt(2+)
def: "A cobalt coordination entity that has formula CoH12O6." []
synonym: "hexaaquacobalt(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquacobalt(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(OH2)6](2+)" RELATED [MolBase:]
synonym: "CoH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Co++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=NABPGEXIIPDAIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:30028
name: hexaaquacobalt(3+)
def: "A cobalt coordination entity that has formula CoH12O6." []
synonym: "hexaaquacobalt(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "COBALT ION,6 WATERS COORDINATED" RELATED [PDBeChem:]
synonym: "hexaaquacobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(OH2)6](3+)" RELATED [MolBase:]
synonym: "CoH12O6" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=SZVWFEVRDOMFNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:30331
name: hexacyanocobaltate(3-)
def: "A cobalt coordination entity that has formula C6CoN6." []
synonym: "hexacyanidocobaltate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacyanidocobaltate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacyanocobaltate (III)" RELATED [ChemIDplus:]
synonym: "[Co(CN)6](3-)" RELATED [MolBase:]
synonym: "C6CoN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6CN.Co/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XRIMEDLCLFPULZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:30332
name: tetranitratocobaltate(2-)
def: "A cobalt coordination entity that has formula CoN4O12." []
synonym: "tetranitratocobaltate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetranitratocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(NO3)4](2-)" RELATED [MolBase:]
synonym: "CoN4O12" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)O[Co--]12345ON(=O)=[O]1.O=N(O2)=[O]3.O=N(O4)=[O]5" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co.4NO3/c;4*2-1(3)4/q+2;4*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NWUGAGGAALRGQE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33890

[Term]
id: CHEBI:35698
name: cobalt salt
synonym: "cobalt salt" EXACT [ChEBI:]
synonym: "cobalt salts" RELATED [ChEBI:]
is_a: CHEBI:33888

[Term]
id: CHEBI:33887
name: rhodium molecular entity
synonym: "rhodium molecular entities" RELATED [ChEBI:]
synonym: "rhodium molecular entity" EXACT [ChEBI:]
synonym: "rhodium compounds" RELATED [ChEBI:]
is_a: CHEBI:33767

[Term]
id: CHEBI:33889
name: rhodium coordination entity
synonym: "rhodium coordination entity" EXACT [ChEBI:]
synonym: "rhodium coordination compound" RELATED [ChEBI:]
synonym: "rhodium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33887
is_a: CHEBI:33767

[Term]
id: CHEBI:33863
name: cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)
def: "A rhodium coordination entity that has formula C16H24N6O4Rh2." []
synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)6](2+)" RELATED [ChEBI:]
synonym: "cis-bis(mu-acetato-kappaO:kappaO')[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[tris(acetonitrile)rhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[{Rh(NCMe)3}2(mu-O2CMe)2](2+)" RELATED [ChEBI:]
synonym: "C16H24N6O4Rh2" RELATED FORMULA [ChEBI:]
synonym: "CC#[N][Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[N]#CC)([N]#CC)[N]#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=TYCHTLNVSSRTRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:33891
name: hexaamminerhodium(3+)
def: "A rhodium coordination entity that has formula H18N6Rh." []
synonym: "hexaamminerhodium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Rh(NH3)6](3+)" RELATED [MolBase:]
synonym: "RHODIUM HEXAMINE ION" RELATED [PDBeChem:]
synonym: "H18N6Rh" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6H3N.Rh/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGYYKTIOJIEIKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:33894
name: cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)
def: "A rhodium coordination entity that has formula C12H22N4O6Rh2." []
synonym: "cis-bis(mu-acetato-kappaO:kappaO')[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis{[bis(acetonitrile)]aquarhodium}(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[{Rh(NCMe)2(OH2)}2(mu-O2CMe)2](2+)" RELATED [ChEBI:]
synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)" RELATED [ChEBI:]
synonym: "C12H22N4O6Rh2" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[O]([H])[H])([N]#CC)[N]#CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4C2H3N.2C2H4O2.2H2O.2Rh/c4*1-2-3;2*1-2(3)4;;;;/h4*1H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEJMHDZCTQZNRY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:33895
name: cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)
def: "A rhodium coordination entity that has formula C8H20N2O8Rh2." []
synonym: "cis-[{Rh(NCMe)(OH2)2}2(mu-O2CMe)2](2+)" RELATED [ChEBI:]
synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[(acetonitrile)diaquarhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-bis(mu-acetato-kappaO:kappaO')[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)2(H2O)4](2+)" RELATED [ChEBI:]
synonym: "C8H20N2O8Rh2" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([O]([H])[H])[O]([H])[H])([N]#CC)[O]([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H3N.2C2H4O2.4H2O.2Rh/c2*1-2-3;2*1-2(3)4;;;;;;/h2*1H3;2*1H3,(H,3,4);4*1H2;;/q;;;;;;;;2*+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEGEOYBRUCQIA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:37228
name: iridium molecular entity
synonym: "iridium molecular entity" EXACT [ChEBI:]
synonym: "iridium molecular entities" RELATED [ChEBI:]
synonym: "iridium compounds" RELATED [ChEBI:]
is_a: CHEBI:33767

[Term]
id: CHEBI:52667
name: iridium coordination entity
synonym: "iridium coordination compound" RELATED [ChEBI:]
synonym: "iridium coordination compounds" RELATED [ChEBI:]
synonym: "iridium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:37228
is_a: CHEBI:33767

[Term]
id: CHEBI:37229
name: meitnerium molecular entity
is_a: CHEBI:33767

[Term]
id: CHEBI:33768
name: titanium group molecular entity
synonym: "titanium group molecular entities" RELATED [ChEBI:]
synonym: "titanium group molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497

[Term]
id: CHEBI:37217
name: titanium molecular entity
synonym: "titanium molecular entities" RELATED [ChEBI:]
synonym: "titanium compounds" RELATED [ChEBI:]
synonym: "titanium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33768

[Term]
id: CHEBI:32234
name: titanium dioxide
def: "A titanium molecular entity that has formula O2Ti." []
synonym: "Titandioxid" RELATED [ChemIDplus:]
synonym: "titania" RELATED [ChemIDplus:]
synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Titanium dioxide" EXACT [KEGG COMPOUND:]
synonym: "[TiO2]" RELATED [MolBase:]
synonym: "Titanium oxide" RELATED [KEGG COMPOUND:]
synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxyde de titane" RELATED [ChEBI:]
synonym: "dioxido de titanio" RELATED [ChEBI:]
synonym: "oxido de titanio(IV)" RELATED [ChEBI:]
synonym: "TiO2" RELATED [IUPAC:]
synonym: "O2Ti" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=[Ti]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.Ti" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37217

[Term]
id: CHEBI:46748
name: rutile
synonym: "titanium dioxide (rutile type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sagenite" RELATED [ChemIDplus:]
synonym: "rutile" EXACT [ChemIDplus:]
synonym: "rutile titanium dioxide" RELATED [ChemIDplus:]
synonym: "O2Ti" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32234

[Term]
id: CHEBI:50873
name: titanium dioxide nanotube
def: "A nanotube consisting of titanium dioxide." []
synonym: "titania nanotube" RELATED [ChEBI:]
synonym: "TiO2 nanotube" RELATED [ChEBI:]
synonym: "O2Ti" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:32234

[Term]
id: CHEBI:51050
name: titanium dioxide nanoparticle
def: "A nanoparticle consisting of titanium dioxide." []
synonym: "TiO2 nanoparticle" RELATED [ChEBI:]
synonym: "O2Ti" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32234
is_a: CHEBI:52855

[Term]
id: CHEBI:51004
name: titanium coordination entity
synonym: "titanium coordination entity" EXACT [ChEBI:]
synonym: "titanium coordination entities" RELATED [ChEBI:]
synonym: "titanium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:37217
is_a: CHEBI:33861

[Term]
id: CHEBI:51003
name: titanocenes
def: "Compounds containing a titanocene [bis(eta(5)-cyclopentadienyl)titanium] skeleton." []
is_a: CHEBI:33963
is_a: CHEBI:51004

[Term]
id: CHEBI:50950
name: titanocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes." []
synonym: "bis(eta(5)-cyclopentadienyl)titanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ti(eta(5)-C5H5)2]" RELATED [IUPAC:]
synonym: "Ti(Cp)2" RELATED [NIST Chemistry WebBook:]
synonym: "bis(eta(5)-cyclopentadienyl)titanium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Ti" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Ti]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQYFLFUZRJOLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51002
is_a: CHEBI:51003

[Term]
id: CHEBI:37218
name: zirconium molecular entity
synonym: "zirconium compounds" RELATED [ChEBI:]
synonym: "zirconium molecular entities" RELATED [ChEBI:]
synonym: "zirconium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33768

[Term]
id: CHEBI:51001
name: zirconium coordination entity
synonym: "zirconium coordination entity" EXACT [ChEBI:]
synonym: "zirconium coordination compounds" RELATED [ChEBI:]
synonym: "zirconium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:37218
is_a: CHEBI:33861

[Term]
id: CHEBI:50999
name: zirconocenes
def: "Compounds containing a zirconocene [bis(eta(5)-cyclopentadienyl)zirconium] skeleton." []
is_a: CHEBI:51001
is_a: CHEBI:33963

[Term]
id: CHEBI:51000
name: zirconocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes." []
synonym: "bis(eta(5)-cyclopentadienyl)zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cp2Zr" RELATED [ChEBI:]
synonym: "bis(eta(5)-cyclopentadienyl)zirconium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Zr" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Zr]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:]
synonym: "InChIKey=MSWIXEBCYIMCRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50999
is_a: CHEBI:51002

[Term]
id: CHEBI:51018
name: borazirconocene
def: "One of a class of 1,1-bimetalloalkenes with the general formula R-C(ZrCp2Cl)B(OR)2, in which a zirconocene and a dioxaborolane are linked via their metal atoms to a common C atom of an alkene." []
synonym: "borazirconocenes" RELATED [ChEBI:]
is_a: CHEBI:50999

[Term]
id: CHEBI:59824
name: [(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconocene chloride
def: "A gem-borazirconocene in which the two cyclopentadienyl rings, Cl, and C(sp(2)) bonded to a dioxaborolanyl system are coordinated to the zirconium atom." []
synonym: "chloro[bis(eta(5)-cyclopentadienyl)][(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H32BClO2Zr" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)\\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22BO2.2C5H5.ClH.Zr/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13;2*1-2-4-5-3-1;;/h8H,1-7H3;2*1-5H;1H;/q;;;;+1/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMWBMFOMSNBUMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51018

[Term]
id: CHEBI:53479
name: zirconyl chloride
def: "A zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines." []
synonym: "Dichlorooxozirconium" RELATED [ChemIDplus:]
synonym: "Zirconium dichloride oxide" RELATED [ChemIDplus:]
synonym: "ZrOCl2" RELATED [ChemIDplus:]
synonym: "Zirconium oxychloride" RELATED [ChemIDplus:]
synonym: "Zirconium chloride oxide" RELATED [ChemIDplus:]
synonym: "dichloro(oxo)zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ZrCl2O" RELATED [ChemIDplus:]
synonym: "Chlorozirconyl" RELATED [ChemIDplus:]
synonym: "Zirconium oxydichloride" RELATED [ChemIDplus:]
synonym: "Cl2OZr" RELATED FORMULA [ChEBI:]
synonym: "Cl[Zr](Cl)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPCAPQRVQMIMAN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51001

[Term]
id: CHEBI:37219
name: hafnium molecular entity
is_a: CHEBI:33768

[Term]
id: CHEBI:37220
name: rutherfordium molecular entity
is_a: CHEBI:33768

[Term]
id: CHEBI:33773
name: scandium group molecular entity
synonym: "scandium group molecular entities" RELATED [ChEBI:]
synonym: "scandium group molecular entity" EXACT [ChEBI:]
synonym: "scandium group compounds" RELATED [ChEBI:]
is_a: CHEBI:33497

[Term]
id: CHEBI:37202
name: scandium molecular entity
synonym: "scandium molecular entity" EXACT [ChEBI:]
synonym: "scandium compounds" RELATED [ChEBI:]
synonym: "scandium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33773

[Term]
id: CHEBI:37203
name: yttrium molecular entity
synonym: "yttrium compounds" RELATED [ChEBI:]
synonym: "yttrium molecular entities" RELATED [ChEBI:]
synonym: "yttrium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33773

[Term]
id: CHEBI:37215
name: lanthanum molecular entity
synonym: "lanthanum molecular entity" EXACT [ChEBI:]
synonym: "lanthanum compounds" RELATED [ChEBI:]
synonym: "lanthanum molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33773
is_a: CHEBI:33775

[Term]
id: CHEBI:37216
name: actinium molecular entity
is_a: CHEBI:33773
is_a: CHEBI:33498

[Term]
id: CHEBI:33677
name: f-block molecular entity
def: "A molecular entity containing one or more atoms of an f-block element." []
synonym: "f-block molecular entities" RELATED [ChEBI:]
synonym: "f-block compounds" RELATED [ChEBI:]
is_a: CHEBI:33497

[Term]
id: CHEBI:33498
name: actinoid molecular entity
synonym: "actinoid molecular entities" RELATED [ChEBI:]
synonym: "actinoid compounds" RELATED [ChEBI:]
is_a: CHEBI:33677

[Term]
id: CHEBI:33499
name: uranium molecular entity
synonym: "uranium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33498

[Term]
id: CHEBI:37587
name: uranium coordination entity
synonym: "uranium coordination entities" RELATED [ChEBI:]
synonym: "uranium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33499
is_a: CHEBI:33861

[Term]
id: CHEBI:33430
name: uranium halide
synonym: "uranium halides" RELATED [ChEBI:]
synonym: "uranium halide" EXACT [ChEBI:]
is_a: CHEBI:37587

[Term]
id: CHEBI:30235
name: uranium hexafluoride
def: "An uranium halide that has formula F6U." []
synonym: "uranium hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridouranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[UF6]" RELATED [IUPAC:]
synonym: "Hexafluorouranium" RELATED [NIST Chemistry WebBook:]
synonym: "F6U" RELATED FORMULA [ChEBI:]
synonym: "F[U](F)(F)(F)(F)F" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/6FH.U/h6*1H;/q;;;;;;+6/p-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=SANRKQGLYCLAFE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33430

[Term]
id: CHEBI:50559
name: elemental uranium
is_a: CHEBI:33499

[Term]
id: CHEBI:50558
name: monoatomic uranium
synonym: "atomic uranium" RELATED [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50559

[Term]
id: CHEBI:33500
name: uranium cation
synonym: "uranium cations" RELATED [ChEBI:]
synonym: "uranium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50558

[Term]
id: CHEBI:49936
name: uranium(0)
alt_id: CHEBI:49935
alt_id: CHEBI:32996
def: "A monoatomic uranium that has formula U." []
synonym: "URANIUM ATOM" RELATED [PDBeChem:]
synonym: "uranium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium" RELATED [IUPAC:]
synonym: "U(0)" RELATED [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50558

[Term]
id: CHEBI:50560
name: diuranium
def: "An elemental uranium that has formula U2." []
synonym: "diuranium(U--U)" EXACT IUPAC_NAME [IUPAC:]
synonym: "U2" RELATED FORMULA [ChEBI:]
synonym: "[U]#[U]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2U" RELATED InChI [ChEBI:]
synonym: "InChIKey=VANPZBANAIIRJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50559

[Term]
id: CHEBI:37302
name: thorium molecular entity
def: "An actinoid molecular entity containing at least one atome of thorium." []
synonym: "thorium compounds" RELATED [ChEBI:]
synonym: "thorium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33498

[Term]
id: CHEBI:37339
name: thorium dioxide
def: "A thorium molecular entity that has formula O2Th." []
synonym: "thoria" RELATED [ChemIDplus:]
synonym: "ThO2" RELATED [IUPAC:]
synonym: "thorium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "thorium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2Th" RELATED FORMULA [ChEBI:]
synonym: "O=[Th]=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2O.Th" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCUFMDLYAMJYST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37302

[Term]
id: CHEBI:37303
name: protactinium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37305
name: neptunium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37306
name: plutonium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37307
name: americium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37308
name: curium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37309
name: berkelium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37310
name: californium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37311
name: einsteinium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37312
name: fermium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37313
name: mendelevium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37314
name: nobelium molecular entity
is_a: CHEBI:33498

[Term]
id: CHEBI:37315
name: lawrencium molecular entity
is_a: CHEBI:33498
is_a: CHEBI:33676

[Term]
id: CHEBI:33775
name: lanthanoid molecular entity
synonym: "lanthanoid molecular entities" RELATED [ChEBI:]
synonym: "lanthanoid compounds" RELATED [ChEBI:]
is_a: CHEBI:33677

[Term]
id: CHEBI:35728
name: lanthanoid coordination entity
synonym: "lanthanoid coordination entities" RELATED [ChEBI:]
synonym: "lanthanoid coordination compounds" RELATED [ChEBI:]
synonym: "lanthanoid coordination entity" EXACT [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:35730
name: gadolinium coordination entity
synonym: "gadolinium coordination compounds" RELATED [ChEBI:]
synonym: "gadolinium coordination entity" EXACT [ChEBI:]
synonym: "gadolinium coordination entities" RELATED [ChEBI:]
is_a: CHEBI:35729
is_a: CHEBI:35728

[Term]
id: CHEBI:31643
name: gadoteridol
def: "A non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." []
synonym: "gadoteridol" EXACT [ChemIDplus:]
synonym: "gadolinium-HP-DO3A" RELATED [ChemIDplus:]
synonym: "GD-HP-DO 3A" RELATED [ChemIDplus:]
synonym: "gadoteridol" RELATED INN [KEGG DRUG:]
synonym: "Gd-HPDO3A" RELATED [ChEBI:]
synonym: "[2,2',2''-{10-[2-(hydroxy-kappaO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato-kappaO(3-)]gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate" RELATED [IUPAC:]
synonym: "gadoteridolum" RELATED INN [ChemIDplus:]
synonym: "C17H29N4O7.Gd" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C17H29GdN4O7" RELATED FORMULA [ChEBI:]
synonym: "[H][O]1C(C)C[N]23CC[N]45CC[N]67CC[N]8(CC2)CC(=O)[O-][Gd+3]13468([O-]C(=O)C5)[O-]C(=O)C7" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:31644
name: gadoversetamide
def: "A gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver." []
synonym: "gadoversetamide" EXACT [ChemIDplus:]
synonym: "gadolinium 8,11-bis(carboxylatomethyl)-14-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-6-oxo-2-oxa-5,8,11,14-tetraazahexadecan-16-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OptiMARK" RELATED BRAND_NAME [DrugBank:]
synonym: "C20H34GdN5O10" RELATED FORMULA [ChEBI:]
synonym: "C20H34N5O10.Gd" RELATED FORMULA [KEGG DRUG:]
synonym: "[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HBEAOBRDTOXWRZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:31797
name: gadopentetate dimeglumine
def: "A gadolinium coordination entity that has formula C28H54GdN5O20." []
synonym: "dimeglumine-gadolinium-dtpa" RELATED [ChemIDplus:]
synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "meglumine gadopentetate" RELATED [ChemIDplus:]
synonym: "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate" RELATED [ChemIDplus:]
synonym: "Magnevist" RELATED [ChemIDplus:]
synonym: "gadopentetate dimeglumine" EXACT [KEGG DRUG:]
synonym: "gadopentetic acid dimeglumine salt" RELATED [ChemIDplus:]
synonym: "C28H54GdN5O20" RELATED FORMULA [ChEBI:]
synonym: "C14H20N3O10.2C7H17NO5.Gd" RELATED FORMULA [KEGG DRUG:]
synonym: "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LGMLJQFQKXPRGA-VPVMAENOSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:35778
name: gadopentetate
def: "A gadolinium coordination entity that has formula C14H20GdN3O10." []
synonym: "Gd(H2dtpa)" RELATED [IUPAC:]
synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20GdN3O10" RELATED FORMULA [ChEBI:]
synonym: "[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZOOGPBRAOKZFK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:37288
name: gadolinium trichloride
def: "A gadolinium coordination entity that has formula Cl3Gd." []
synonym: "gadolinium(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[GdCl3]" RELATED [MolBase:]
synonym: "GdCl3" RELATED [IUPAC:]
synonym: "gadolinium(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium chloride" RELATED [NIST Chemistry WebBook:]
synonym: "gadolinium trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Gd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Gd](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClH.Gd/h3*1H;/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=MEANOSLIBWSCIT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:37289
name: gadolinium(3+) perchlorate
def: "A gadolinium coordination entity that has formula Cl3GdO12." []
synonym: "tris(tetraoxidochlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(3+) perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Gd(ClO4)3]" RELATED [IUPAC:]
synonym: "[Gd(OClO3)3]" RELATED [MolBase:]
synonym: "gadolinium(III) perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd(ClO4)3" RELATED [IUPAC:]
synonym: "tris(perchlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3GdO12" RELATED FORMULA [ChEBI:]
synonym: "O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYBHAIGYQVICOT-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:37333
name: gadodiamide
def: "A non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." []
synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate" RELATED [IUPAC:]
synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate" RELATED [IUPAC:]
synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H26GdN5O8" RELATED FORMULA [ChEBI:]
synonym: "CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZHFFEYYPYZMNU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35730

[Term]
id: CHEBI:37262
name: cerium coordination entity
synonym: "cerium coordination entities" RELATED [ChEBI:]
synonym: "cerium coordination compounds" RELATED [ChEBI:]
synonym: "cerium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:37261
is_a: CHEBI:35728

[Term]
id: CHEBI:35458
name: cerium trichloride
def: "A cerium coordination entity that has formula CeCl3." []
synonym: "cerous chloride" RELATED [ChemIDplus:]
synonym: "[CeCl3]" RELATED [ChEBI:]
synonym: "cerium trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerous(III) chloride" RELATED [ChemIDplus:]
synonym: "CeCl3" RELATED [IUPAC:]
synonym: "cerium chloride" RELATED [NIST Chemistry WebBook:]
synonym: "cerium(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerium(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridocerium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CeCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ce](Cl)Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYLVYHXQOHJDJL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37262

[Term]
id: CHEBI:37269
name: hexanitratocerate(2-)
def: "A cerium coordination entity that has formula CeN6O18." []
synonym: "hexanitratocerate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexanitratocerate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ce(NO3)6](2-)" RELATED [MolBase:]
synonym: "CeN6O18" RELATED FORMULA [ChEBI:]
synonym: "O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MXUQWOBUXGXBDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37262

[Term]
id: CHEBI:37268
name: europium coordination entity
synonym: "europium coordination entities" RELATED [ChEBI:]
synonym: "europium compounds" RELATED [ChEBI:]
synonym: "europium coordination entity" EXACT [ChEBI:]
is_a: CHEBI:37266
is_a: CHEBI:35728

[Term]
id: CHEBI:52729
name: Eu(tta)3DEADIT
def: "A europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units." []
synonym: "{4-[4,6-di(1H-indazol-1-yl-kappaN(2))-1,3,5-triazin-2-yl-kappaN(5)]-N,N-diethylaniline}{tris[4,4,4-trifluoro-3-(hydroxy-kappaO)-1-(thiophen-2-yl)but-2-en-1-onato-kappaO]}europium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C51H36EuF9N8O6S3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc(cc1)-c1nc([nH]c(n1)-n1[nH]cc2ccccc12)-n1[nH]cc2ccccc12.FC(F)(F)C(\\O[Eu](O\\C(=C/C(=O)c1cccs1)C(F)(F)F)O\\C(=C/C(=O)c1cccs1)C(F)(F)F)=C\\C(=O)c1cccs1" RELATED SMILES [ChEBI:]
is_a: CHEBI:37268

[Term]
id: CHEBI:35729
name: gadolinium molecular entity
synonym: "gadolinium compounds" RELATED [ChEBI:]
synonym: "gadolinium molecular entity" EXACT [ChEBI:]
synonym: "gadolinium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37285
name: elemental gadolinium
is_a: CHEBI:35729

[Term]
id: CHEBI:37261
name: cerium molecular entity
synonym: "cerium molecular entities" RELATED [ChEBI:]
synonym: "cerium compounds" RELATED [ChEBI:]
synonym: "cerium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37265
name: elemental cerium
is_a: CHEBI:37261

[Term]
id: CHEBI:37266
name: europium molecular entity
synonym: "europium compounds" RELATED [ChEBI:]
synonym: "europium molecular entity" EXACT [ChEBI:]
synonym: "europium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37267
name: elemental europium
is_a: CHEBI:37266

[Term]
id: CHEBI:37279
name: praseodymium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37280
name: neodymium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37281
name: promethium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37282
name: samarium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37284
name: terbium molecular entity
synonym: "terbium molecular entities" RELATED [ChEBI:]
synonym: "terbium compounds" RELATED [ChEBI:]
synonym: "terbium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37295
name: dysprosium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37297
name: holmium molecular entity
synonym: "holmium molecular entities" RELATED [ChEBI:]
synonym: "holmium molecular entity" EXACT [ChEBI:]
synonym: "holmium compounds" RELATED [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37298
name: erbium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37299
name: thulium molecular entity
is_a: CHEBI:33775

[Term]
id: CHEBI:37300
name: ytterbium molecular entity
synonym: "ytterbium molecular entity" EXACT [ChEBI:]
synonym: "ytterbium compounds" RELATED [ChEBI:]
synonym: "ytterbium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:37301
name: lutetium molecular entity
synonym: "lutetium compounds" RELATED [ChEBI:]
synonym: "lutetium molecular entity" EXACT [ChEBI:]
synonym: "lutetium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33775
is_a: CHEBI:33676

[Term]
id: CHEBI:33861
name: transition element coordination entity
synonym: "transition element coordination entities" RELATED [ChEBI:]
synonym: "transition metal coordination entities" RELATED [ChEBI:]
synonym: "transition metal coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33497

[Term]
id: CHEBI:33963
name: metallocene
def: "Organometallic coordination compounds in which one atom of a transition metal such as iron, ruthenium or osmium is bonded to and only to the face of two cyclopentadienyl [eta(5)-(C5H5)] ligands which lie in parallel planes. The term should not be used for analogues having rings other than cyclopentadienyl as ligands." []
synonym: "metallocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "metallocene" EXACT [IUPAC:]
synonym: "metallocenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "metaloceno" RELATED [IUPAC:]
synonym: "Metallocen" RELATED [ChEBI:]
synonym: "metallocenes" RELATED [ChEBI:]
synonym: "metalocenos" RELATED [IUPAC:]
is_a: CHEBI:33861

[Term]
id: CHEBI:51002
name: bis(eta(5)-cyclopentadienyl)metal(II)
is_a: CHEBI:33963

[Term]
id: CHEBI:36265
name: transition element oxoacid
synonym: "transition element oxoacids" RELATED [ChEBI:]
synonym: "transition metal oxoacids" RELATED [ChEBI:]
synonym: "transition metal oxoacid" RELATED [ChEBI:]
is_a: CHEBI:33861

[Term]
id: CHEBI:53393
name: heteropolyacid macromolecule
def: "A macromolecule composed of hydrogen and oxygen with certain metals (W, Mo, V) and non-metals (Si, P, As)." []
synonym: "heteropolyacid" RELATED [ChEBI:]
synonym: "HPAs" RELATED [SUBMITTER:]
synonym: "heteropolyacids" RELATED [SUBMITTER:]
synonym: "heteropoly acids" RELATED [SUBMITTER:]
synonym: "heteropoly acid" RELATED [SUBMITTER:]
synonym: "HPA" RELATED [SUBMITTER:]
is_a: CHEBI:33839
is_a: CHEBI:33861

[Term]
id: CHEBI:61431
name: heteropolyacid polymer
def: "A polymer, composed of heteropolyacid macromolecules." []
synonym: "heteropoly acid" RELATED [ChEBI:]
synonym: "HPAs" RELATED [ChEBI:]
synonym: "heteropoly acids" RELATED [ChEBI:]
synonym: "heteropolyacids" RELATED [ChEBI:]
synonym: "HPA" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:33676
name: d-block molecular entity
def: "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element." []
synonym: "d-block compounds" RELATED [ChEBI:]
synonym: "d-block molecular entity" EXACT [ChEBI:]
synonym: "d-block molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33497

[Term]
id: CHEBI:33673
name: zinc group molecular entity
synonym: "zinc group molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33676

[Term]
id: CHEBI:27364
name: zinc molecular entity
synonym: "zinc molecular entities" RELATED [ChEBI:]
synonym: "zinc compounds" RELATED [ChEBI:]
is_a: CHEBI:33673

[Term]
id: CHEBI:36566
name: zinc coordination entity
synonym: "zinc coordination entities" RELATED [ChEBI:]
synonym: "zinc coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:36563
is_a: CHEBI:27364

[Term]
id: CHEBI:32076
name: zinc pyrithione
def: "A zinc coordination entity that has formula C10H8N2O2S2Zn." []
synonym: "(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc" RELATED [ChEBI:]
synonym: "bis(2-pyridinethiol-1-oxide)zinc" RELATED [ChemIDplus:]
synonym: "bis(1-hydroxy-2(1H)-pyridinethionato)zinc" RELATED [ChemIDplus:]
synonym: "zinc pyridinethione" RELATED [ChemIDplus:]
synonym: "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(2-pyridylthio)zinc 1,1'-dioxide" RELATED [ChemIDplus:]
synonym: "Pyrithion-Zink" RELATED [ChEBI:]
synonym: "Zinc pyrithione" EXACT [KEGG COMPOUND:]
synonym: "Pyrithione zinc" RELATED [KEGG COMPOUND:]
synonym: "C10H8N2O2S2Zn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTPSWLRZXRHDNX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36566

[Term]
id: CHEBI:49558
name: diaminozinc
synonym: "zinc diazanide" RELATED [PDBeChem:]
synonym: "diaminozinc" EXACT [PDBeChem:]
synonym: "zinc diazanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N[Zn]N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2H2N.Zn/h2*1H2;/q2*-1;+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PQJFBJISJZGASZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36566

[Term]
id: CHEBI:52498
name: zineb
def: "A polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand." []
synonym: "zinc ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC:]
synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6N2S4Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn++].[S-]C(=S)NCCNC([S-])=S" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AMHNZOICSMBGDH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:36566

[Term]
id: CHEBI:37253
name: elemental zinc
is_a: CHEBI:27364

[Term]
id: CHEBI:37256
name: dizinc
def: "An elemental zinc that has formula Zn2." []
synonym: "zinc dimer" RELATED [NIST Chemistry WebBook:]
synonym: "dizinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "dizinc(Zn--Zn)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zn2" RELATED [IUPAC:]
synonym: "Zn2" RELATED FORMULA [ChEBI:]
synonym: "[Zn]=[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNDQILQPPKQROV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37253

[Term]
id: CHEBI:30185
name: zinc(0)
def: "An elemental zinc that has formula Zn." []
synonym: "zinc" RELATED [IUPAC:]
synonym: "zinc(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zn(0)" RELATED [ChEBI:]
synonym: "Znn" RELATED [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37253

[Term]
id: CHEBI:52761
name: zinc-67
def: "The stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2." []
synonym: "(67)Zn" RELATED [IUPAC:]
synonym: "(67)30Zn" RELATED [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[67Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30185

[Term]
id: CHEBI:36560
name: zinc oxide
alt_id: CHEBI:32311
alt_id: CHEBI:30186
def: "A zinc molecular entity that has formula OZn." []
synonym: "oxido de cinc" RELATED [ChEBI:]
synonym: "oxyde de zinc" RELATED [ChEBI:]
synonym: "Zinkoxid" RELATED [ChEBI:]
synonym: "ZnO" RELATED [IUPAC:]
synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OZn" RELATED FORMULA [ChEBI:]
synonym: "O=[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O.Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLOMVQKBTHCTTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27364

[Term]
id: CHEBI:50836
name: zinc oxide nanoparticle
def: "A nanoparticle consisting of zinc oxide." []
synonym: "ZnO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36560
is_a: CHEBI:52855

[Term]
id: CHEBI:50874
name: zinc oxide nanotube
def: "A nanotube consisting of zinc oxide." []
synonym: "ZnO nanotube" RELATED [ChEBI:]
synonym: "OZn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36560
is_a: CHEBI:50796

[Term]
id: CHEBI:52520
name: zinc oxide nanorod
def: "A nanorod composed of zinc oxide." []
synonym: "ZnO nanorod" RELATED [ChEBI:]
is_a: CHEBI:50805
is_a: CHEBI:36560

[Term]
id: CHEBI:22978
name: cadmium molecular entity
synonym: "cadmium compounds" RELATED [ChEBI:]
synonym: "cadmium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33673

[Term]
id: CHEBI:36565
name: cadmium coordination entity
synonym: "cadmium coordination entities" RELATED [ChEBI:]
synonym: "cadmium coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:36563
is_a: CHEBI:22978

[Term]
id: CHEBI:36661
name: tetrahydroxocadmiate(2-)
def: "A cadmium coordination entity that has formula CdH4O4." []
synonym: "Cd(OH)4(2-)" RELATED [IUPAC:]
synonym: "[Cd(OH)4](2-)" RELATED [MolBase:]
synonym: "tetrahydroxidocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdH4O4" RELATED FORMULA [ChEBI:]
synonym: "O[Cd--](O)(O)O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.4H2O/h;4*1H2/q+2;;;;/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=PLIFGSXXRIUNGJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36565

[Term]
id: CHEBI:35456
name: cadmium dichloride
def: "A cadmium coordination entity that has formula CdCl2." []
synonym: "[CdCl2]" RELATED [MolBase:]
synonym: "cadmium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlorocadmium" RELATED [ChemIDplus:]
synonym: "cadmium(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium chloride" RELATED [ChemIDplus:]
synonym: "CdCl2" RELATED [IUPAC:]
synonym: "Caddy" RELATED [ChemIDplus:]
synonym: "Kadmiumchlorid" RELATED [NIST Chemistry WebBook:]
synonym: "CdCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cd]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YKYOUMDCQGMQQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36565

[Term]
id: CHEBI:37249
name: elemental cadmium
is_a: CHEBI:22978

[Term]
id: CHEBI:50293
name: cadmium salt
is_a: CHEBI:22978

[Term]
id: CHEBI:50292
name: cadmium sulfate
def: "A cadmium salt that has formula CdO4S." []
synonym: "cadmium sulphate" RELATED [ChemIDplus:]
synonym: "cadmium monosulfate" RELATED [ChemIDplus:]
synonym: "Kadmiumsulfat" RELATED [ChEBI:]
synonym: "cadmium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdSO4" RELATED [IUPAC:]
synonym: "sulfate de cadmium" RELATED [ChEBI:]
synonym: "cadmium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cadmiumsulfat" RELATED [ChEBI:]
synonym: "sulfato de cadmio" RELATED [ChEBI:]
synonym: "CdO4S" RELATED FORMULA [ChEBI:]
synonym: "[Cd++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCUOBSQYDGUHHT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50293

[Term]
id: CHEBI:50833
name: cadmium sulfide
def: "A cadmium molecular entity that has formula CdS." []
synonym: "Cadmiumsulfid" RELATED [ChEBI:]
synonym: "Kadmiumsulfid" RELATED [ChEBI:]
synonym: "cadmium(II) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(2+) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium sulphide" RELATED [ChEBI:]
synonym: "CdS" RELATED FORMULA [ChEBI:]
synonym: "S=[Cd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.S" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJOBVZJTOIVNNF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22978

[Term]
id: CHEBI:50832
name: cadmium sulfide nanoparticle
def: "A nanoparticle consisting of cadmium sulfide." []
synonym: "CdS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50833
is_a: CHEBI:52855

[Term]
id: CHEBI:50834
name: cadmium selenide
def: "A cadmium molecular entity that has formula CdSe." []
synonym: "cadmium(II) selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(2+) selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdSe" RELATED FORMULA [ChEBI:]
synonym: "[Se]=[Cd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd.Se" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQCDIIAORKRFCD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22978

[Term]
id: CHEBI:50835
name: cadmium selenide nanoparticle
synonym: "CdS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50834
is_a: CHEBI:52855

[Term]
id: CHEBI:25196
name: mercury molecular entity
synonym: "mercury compounds" RELATED [ChEBI:]
synonym: "mercury molecular entities" RELATED [ChEBI:]
is_a: CHEBI:33673

[Term]
id: CHEBI:35113
name: elemental mercury
is_a: CHEBI:25196

[Term]
id: CHEBI:16170
name: mercury(0)
alt_id: CHEBI:5713
alt_id: CHEBI:13369
alt_id: CHEBI:29319
def: "An elemental mercury that has formula Hg." []
synonym: "metallic mercury" RELATED [NIST Chemistry WebBook:]
synonym: "Hgn" RELATED [IUPAC:]
synonym: "Mercury" RELATED [KEGG COMPOUND:]
synonym: "Hg" RELATED [KEGG COMPOUND:]
synonym: "mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(0)" EXACT [IUPAC:]
synonym: "Hg(0)" RELATED [ChEBI:]
synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35113

[Term]
id: CHEBI:36561
name: mercury coordination entity
synonym: "mercury coordination entities" RELATED [ChEBI:]
synonym: "mercury coordination compounds" RELATED [ChEBI:]
is_a: CHEBI:36563
is_a: CHEBI:25196

[Term]
id: CHEBI:49639
name: mercury dibromide
alt_id: CHEBI:33212
alt_id: CHEBI:49638
def: "A mercury coordination entity that has formula Br2Hg." []
synonym: "mercury(2+) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HgBr2" RELATED [IUPAC:]
synonym: "mercuric bromide" RELATED [ChemIDplus:]
synonym: "mercury(II) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury bromide" RELATED [NIST Chemistry WebBook:]
synonym: "DIBROMOMERCURY" RELATED [PDBeChem:]
synonym: "Br2Hg" RELATED FORMULA [ChEBI:]
synonym: "Br[Hg]Br" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGYIMTKLQULBOO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:31823
name: mercury dichloride
def: "A mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed." []
synonym: "Sulema" RELATED [NIST Chemistry WebBook:]
synonym: "perchloride of mercury" RELATED [ChemIDplus:]
synonym: "sublimate" RELATED [ChemIDplus:]
synonym: "mercury(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercuric bichloride" RELATED [ChemIDplus:]
synonym: "mercury bichloride" RELATED [NIST Chemistry WebBook:]
synonym: "ClHgCl" RELATED [ChEBI:]
synonym: "chlorure mercurique" RELATED [ChemIDplus:]
synonym: "mercuric chloride" RELATED [ChEBI:]
synonym: "Sublimat" RELATED [NIST Chemistry WebBook:]
synonym: "mercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "HgCl2" RELATED [IUPAC:]
synonym: "mercury perchloride" RELATED [NIST Chemistry WebBook:]
synonym: "corrosive mercury chloride" RELATED [ChemIDplus:]
synonym: "Mercuric chloride" RELATED [KEGG COMPOUND:]
synonym: "corrosive sublimate" RELATED [ChemIDplus:]
synonym: "Quecksilber(II)-chlorid" RELATED [ChEBI:]
synonym: "hydrargyrum bichloratum" RELATED [ChEBI:]
synonym: "mercury dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichlorure de mercure" RELATED [ChemIDplus:]
synonym: "dichloromercury" RELATED [ChemIDplus:]
synonym: "dichlorure de mercure" RELATED [ChEBI:]
synonym: "Cl2Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LWJROJCJINYWOX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:49659
name: mercury diiodide
alt_id: CHEBI:33208
alt_id: CHEBI:49658
def: "A mercury coordination entity that has formula HgI2." []
synonym: "mercuric iodide" RELATED [NIST Chemistry WebBook:]
synonym: "mercury(II) iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(2+) iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diiodomercury" RELATED [PDBeChem:]
synonym: "mercury diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HgI2" RELATED [IUPAC:]
synonym: "MERCURY (II) IODIDE" RELATED [PDBeChem:]
synonym: "HgI2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "I[Hg]I" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YFDLHELOZYVNJE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:33050
name: dimercury dichloride
def: "A mercury coordination entity that has formula Cl2Hg2." []
synonym: "mercury(I) chloride" RELATED [NIST Chemistry WebBook:]
synonym: "mild mercury chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Quecksilber(I)-chlorid" RELATED [ChEBI:]
synonym: "(dimercury) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClHgHgCl" RELATED [ChEBI:]
synonym: "Kalomel" RELATED [ChEBI:]
synonym: "chlorure mercureux" RELATED [ChemIDplus:]
synonym: "mercury subchloride" RELATED [NIST Chemistry WebBook:]
synonym: "dimercury dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "calomel" RELATED [ChemIDplus:]
synonym: "Hg2Cl2" RELATED [IUPAC:]
synonym: "mercurous chloride" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2Hg2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Hg][Hg]Cl" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOMNIUBKTOKEHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:33210
name: dimercury diacetate
def: "A mercury coordination entity that has formula C4H6Hg2O4." []
synonym: "bis(acetyloxy)dimercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury di(acetate)" RELATED [ChemIDplus:]
synonym: "mercurous acetate" RELATED [ChemIDplus:]
synonym: "C4H6Hg2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg][Hg]OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=LTLCGIKWGSDBMN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:49727
name: (acetyloxy)mercury(1+)
alt_id: CHEBI:49723
alt_id: CHEBI:33209
def: "A mercury coordination entity that has formula C2H3HgO2." []
synonym: "MERCURY ACETATE ION" RELATED [PDBeChem:]
synonym: "(acetyloxy)mercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3HgO2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QWSOAYZXYZDDPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:36573
name: mercury dicyanide
def: "A mercury coordination entity that has formula C2HgN2." []
synonym: "hydrargyrum cyanatum" RELATED [ChemIDplus:]
synonym: "mercury(II) cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury cyanide" RELATED [NIST Chemistry WebBook:]
synonym: "mercury dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quecksilber(II)-cyanid" RELATED [ChEBI:]
synonym: "Hg(CN)2" RELATED [IUPAC:]
synonym: "[Hg(CN)2]" RELATED [MolBase:]
synonym: "mercuric cyanide" RELATED [ChemIDplus:]
synonym: "dicyanomercury" RELATED [ChemIDplus:]
synonym: "mercurius cyanatus" RELATED [ChemIDplus:]
synonym: "cyanure de mercure" RELATED [ChemIDplus:]
synonym: "C2HgN2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Hg]C#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2CN.Hg/c2*1-2;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQGYCXFLEQVDJQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:36574
name: diamminemercury(2+)
def: "A mercury coordination entity that has formula H6HgN2." []
synonym: "[Hg(NH3)2](2+)" RELATED [MolBase:]
synonym: "diamminemercury(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminemercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6HgN2" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Hg++][N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg.2H3N/h;2*1H3/q+2;;" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWMSFRRMDITVNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:36577
name: tetrakis(thiocyanato)mercurate(2-)
def: "A mercury coordination entity that has formula C4HgN4S4." []
synonym: "tetrakis(thiocyanato-kappaS)mercurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrakis(thiocyanato)mercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Hg(SCN)4](2-)" RELATED [MolBase:]
synonym: "C4HgN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Hg--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XSFOMMKLVUIBQB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:33211
name: mercury diacetate
def: "A mercury coordination entity that has formula C4H6HgO4." []
synonym: "diacetoxymercury" RELATED [ChemIDplus:]
synonym: "mercury(2+) acetate" RELATED [ChemIDplus:]
synonym: "mercury(II) acetate" RELATED [ChemIDplus:]
synonym: "mercury di(acetate)" RELATED [ChemIDplus:]
synonym: "bis(acetyloxy)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercuric diacetate" RELATED [ChemIDplus:]
synonym: "mercuric acetate" RELATED [ChemIDplus:]
synonym: "C4H6HgO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg]OC(C)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRMYZIKAHFEUFJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36561

[Term]
id: CHEBI:36563
name: zinc group coordination entity
synonym: "zinc group coordination compounds" RELATED [ChEBI:]
synonym: "zinc group coordination entities" RELATED [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33673

[Term]
id: CHEBI:37233
name: ununbium molecular entity
synonym: "ununbium molecular entities" RELATED [ChEBI:]
synonym: "ununbium  compounds" RELATED [ChEBI:]
synonym: "ununbium molecular entity" EXACT [ChEBI:]
synonym: "copernicium molecular entity" RELATED [ChEBI:]
is_a: CHEBI:33673

[Term]
id: CHEBI:36357
name: polyatomic entity
def: "Any molecular entity consisting of more than one atom." []
synonym: "polyatomic entities" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:25367
name: molecule
def: "An electrically neutral entity consisting of more than one atom." []
synonym: "molecula" RELATED [IUPAC:]
synonym: "neutral molecular compounds" RELATED [IUPAC:]
synonym: "molecule" EXACT [IUPAC:]
synonym: "Molekuel" RELATED [ChEBI:]
synonym: "molecules" RELATED [IUPAC:]
synonym: "molecule" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36357

[Term]
id: CHEBI:51151
name: dipolar compound
is_a: CHEBI:25367

[Term]
id: CHEBI:27369
name: zwitterion
def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." []
synonym: "zwitterionic compounds" RELATED [IUPAC:]
synonym: "compuestos zwitterionicos" RELATED [IUPAC:]
synonym: "compose zwitterionique" RELATED [IUPAC:]
synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC:]
synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC:]
synonym: "zwitteriones" RELATED [IUPAC:]
is_a: CHEBI:51151

[Term]
id: CHEBI:35238
name: amino acid zwitterion
def: "The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group." []
synonym: "amino acid zwitterion" EXACT [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:35237
name: cysteine zwitterion
def: "An amino acid zwitterion that has formula C3H7NO2S." []
synonym: "2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)H3N-CH(CH2SH)-COO(-)" RELATED [ChEBI:]
synonym: "2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "cysteine zwitterion" EXACT [IUPAC:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:32456
relationship: is_conjugate_base_of CHEBI:32458

[Term]
id: CHEBI:35235
name: L-cysteine zwitterion
def: "A cysteine zwitterion that has formula C3H7NO2S." []
synonym: "(2R)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "L-cysteine zwitterion" EXACT [IUPAC:]
synonym: "(2R)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35237
relationship: is_conjugate_base_of CHEBI:32445
relationship: is_conjugate_acid_of CHEBI:32442

[Term]
id: CHEBI:35236
name: D-cysteine zwitterion
def: "A cysteine zwitterion that has formula C3H7NO2S." []
synonym: "(2S)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:]
synonym: "D-cysteine zwitterion" EXACT [IUPAC:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35237
relationship: is_conjugate_acid_of CHEBI:32449
relationship: is_conjugate_base_of CHEBI:32451

[Term]
id: CHEBI:35243
name: serine zwitterion
def: "An amino acid zwitterion that has formula C3H7NO3." []
synonym: "serine zwitterion" EXACT [IUPAC:]
synonym: "2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:33384
name: L-serine zwitterion
def: "A serine zwitterion that has formula C3H7NO3." []
synonym: "L-serine zwitterion" EXACT [IUPAC:]
synonym: "(2S)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35243

[Term]
id: CHEBI:35247
name: D-serine zwitterion
def: "A serine zwitterion that has formula C3H7NO3." []
synonym: "D-serine zwitterion" EXACT [IUPAC:]
synonym: "(2R)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35243

[Term]
id: CHEBI:35492
name: cystine zwitterion
def: "An amino acid zwitterion that has formula C6H12N2O4S2." []
synonym: "3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:35491
name: L-cystine zwitterion
def: "A cystine zwitterion that has formula C6H12N2O4S2." []
synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35492

[Term]
id: CHEBI:48306
name: 2-ammoniobut-2-enoate
def: "An amino acid zwitterion that has formula C4H7NO2." []
synonym: "2-ammoniobut-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:58739

[Term]
id: CHEBI:58717
name: S-substituted L-cysteine zwitterion
def: "The zwitterionic form of an S-substituted L-cysteine." []
synonym: "S-substituted L-cysteine zwitterions" RELATED [ChEBI:]
synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57689
name: 2,2-dialkylglycine zwitterion
def: "The zwitterionic form of a 2,2-dialkylglycine." []
synonym: "2,2-dialkylglycine zwitterions" RELATED [ChEBI:]
synonym: "C2H3NO2R2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C([*])([*])C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57691
name: N(6)-acyl-L-lysine zwitterion
def: "Zwitterionic form of an N(6)-acyl-L-lysine." []
synonym: "N(6)-acyl-L-lysine zwitterions" RELATED [ChEBI:]
synonym: "C7H13N2O3R" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58441
name: L-2-aminopentanoic acid zwitterion
def: "Zwitterionic form of L-2-aminopentanoic acid." []
synonym: "(2S)-2-ammoniopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58448
name: L-thyroxine zwitterion
def: "Zwitterionic form of L-thyroxine." []
synonym: "(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58455
name: L-2-aminohexanoic acid zwitterion
def: "Zwitterionic form of L-2-aminohexanoic acid." []
synonym: "L-norleucine zwitterion" RELATED [ChEBI:]
synonym: "(2S)-2-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58468
name: 3-aminoalanine zwitterion
def: "Zwitterionic form of 3-aminoalanine where the 3-amino group is protonated." []
synonym: "2-amino-3-ammoniopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58498
name: 6-acetamido-3-aminohexanoic acid zwitterion
def: "Zwitterionic form of 6-acetamido-3-aminohexanoic acid." []
synonym: "6-acetamido-3-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58499
name: L-pyrrolysine zwitterion
def: "Zwitterionic form of L-pyrrolysine." []
synonym: "(2S)-2-azaniumyl-6-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZFOMKMMPBOQKMC-KXUCPTDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58501
name: 7beta-aminocephalosporanic acid zwitterion
def: "Zwitterionic form of 7beta-aminocephalosporanic acid." []
synonym: "(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HSHGZXNAXBPPDL-HZGVNTEJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58506
name: Ile(5)-angiotensin II dizwitterion
def: "Dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated." []
synonym: "C50H71N13O12" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZGUSIXMZVURDU-JZXHSEFVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58523
name: (5S)-5-amino-3-oxohexanoic acid zwitterion
def: "Zwitterionic form of (5S)-5-amino-3-oxohexanoic acid." []
synonym: "(5S)-5-ammonio-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58531
name: Se-methyl-L-selenocysteine zwitterion
def: "Zwitterionic form of Se-methyl-L-selenocysteine." []
synonym: "(2R)-2-ammonio-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58570
name: D-tyrosine zwitterion
def: "Zwitterionic form of D-tyrosine." []
synonym: "(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58585
name: L-allothreonine zwitterion
def: "Zwitterionic form of L-allothreonine." []
synonym: "(2S,3S)-2-ammonio-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58591
name: 3-disulfanyl-L-alanine zwitterion
def: "Zwitterionic form of 3-disulfanyl-L-alanine." []
synonym: "(2R)-2-azaniumyl-3-disulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBKONSCREBSMCS-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58629
name: N-formyl-L-kynurenine zwitterion
def: "Zwitterionic form of N-formyl-L-kynurenine." []
synonym: "(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58631
name: N(alpha)-gamma-L-glutamylhistamine zwitterion
def: "Zwitterionic form of N(alpha)-gamma-L-glutamylhistamine." []
synonym: "(2S)-2-azaniumyl-5-{[2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGNAGOFSEBNIJN-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57261
name: 3,3',5'-triiodo-L-thyronine zwitterion
def: "Zwitterionic form of 3,3',5'-triiodo-L-thyronine." []
synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57264
name: 4-fluoro-L-threonine zwitterion
def: "Zwitterionic form of 4-fluoro-L-threonine." []
synonym: "(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@H](O)CF)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GTFWIYJIEXNAOL-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57283
name: N(alpha)-methyl-L-tryptophan zwitterion
def: "Zwitterionic form of N(alpha)-methyl-L-tryptophan." []
synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57285
name: agaritine zwitterion
def: "Zwitterionic form of agaritine." []
synonym: "(2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N3O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SRSPQXBFDCGXIZ-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57300
name: clavaminic acid zwitterion
def: "Zwitterionic form of clavaminic acid." []
synonym: "(2S,3Z,5S)-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)N1[C@H](C([O-])=O)\\C(O2)=C\\C[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GQHALSXZONOXGJ-WHJCQOFKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57301
name: dihydroclavaminic acid zwitterion
def: "Zwitterionic form of dihydroclavaminic acid." []
synonym: "(2S,3R,5S)-3-(2-azaniumylethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BONQGFBLZGPXMG-PIYBLCFFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57302
name: proclavaminic acid zwitterion
def: "Zwitterionic form of proclavaminic acid." []
synonym: "(2S,3R)-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-azaniumyl-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NMCINKPVAOXDJH-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57304
name: N(2)-(2-carboxyethyl)-L-arginine dizwitterion
def: "Zwitterionic form of N(2)-(2-carboxyethyl)-L-arginine." []
synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHWCFZJEIHZWMN-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57305
name: glycine zwitterion
synonym: "[NH3+]CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58645
name: D-allothreonine zwitterion
def: "Zwitterionic form of D-allothreonine." []
synonym: "(2R,3R)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-PWNYCUMCSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58648
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion
def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine." []
synonym: "N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine" RELATED [UniProt:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N-]C(C)=[OH+])[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H6,56,57,58,59,60,67,68,69,70,71,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WSTCKPPBNXAYQT-XOEKKIKJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58649
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion
alt_id: CHEBI:59439
def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BHHWCYHEEOCEOF-YVCZJMBNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58650
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion
alt_id: CHEBI:59438
def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}asparagine" RELATED [UniProt:]
synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZIOILIBSCHTXHY-XXTOJQTLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:59437
name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion
alt_id: CHEBI:58651
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HAGOYFHDXMPZDS-ADYBDAMASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58655
name: (S)-3-aminoisobutyric acid zwitterion
synonym: "C[C@@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58713
name: 7-chloro-L-tryptophan zwitterion
def: "Zwitterionic form of 7-chloro-L-tryptophan." []
synonym: "(2S)-2-azaniumyl-3-(7-chloro-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58772
name: L-methionine (S)-S-oxide zwitterion
def: "Zwitterionic form of L-methionine (S)-S-oxide." []
synonym: "(2S)-2-azaniumyl-4-[(S)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C[S@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-MFXDVPHUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58773
name: L-methionine (R)-S-oxide zwitterion
def: "Zwitterionic form of L-methionine (R)-S-oxide." []
synonym: "(2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C[S@@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-ZXPFJRLXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57416
name: D-alanine zwitterion
def: "Zwitterionic form of D-alanine." []
synonym: "(2R)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanine zwitterion" EXACT [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:405237
name: L-canavanine zwitterion
def: "L-Canavanine in zwitterionic form." []
synonym: "(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Canavanine" RELATED [ChEMBL:]
synonym: "C5H12N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NOCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57427
name: L-leucine zwitterion
def: "Zwitterionic form of L-leucine." []
synonym: "(2S)-2-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "leucine zwitterion" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57428
name: (3R)-beta-leucine zwitterion
def: "Zwitterionic form of (3R)-beta-leucine." []
synonym: "(3R)-3-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-leucine zwitterion" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GLUJNGJDHCTUJY-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57433
name: sarcosine zwitterion
def: "Zwitterionic form of sarcosine." []
synonym: "2-(methylazaniumyl)acetate" RELATED [ChEBI:]
synonym: "(methylammonio)acetate" RELATED [ChEBI:]
synonym: "(methylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57440
name: N-ethylglycine zwitterion
def: "Zwitterionic form of N-ethylglycine." []
synonym: "(ethylammonio)acetate" RELATED [ChEBI:]
synonym: "2-(ethylazaniumyl)acetate" RELATED [ChEBI:]
synonym: "(ethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58798
name: N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion
def: "Zwitterionic form N-(6-aminohexanoyl)-6-aminohexanoic acid." []
synonym: "6-[(6-azaniumylhexanoyl)amino]hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-[(6-ammoniohexanoyl)amino]hexanoate" RELATED [ChEBI:]
synonym: "6-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:]
synonym: "N-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:]
synonym: "C12H24N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58802
name: 5-amino-2-oxopentanoic acid zwitterion
def: "Zwitterionic form of 5-amino-2-oxopentanoic acid." []
synonym: "5-ammonio-2-oxopentanoate" RELATED [ChEBI:]
synonym: "5-azaniumyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58832
name: dihomomethionine zwitterion
def: "Zwitterionic form of dihomomethionine." []
synonym: "2-ammonio-6-(methylsulfanyl)hexanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBWIRBFZWNIGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58833
name: trihomomethionine zwitterion
def: "Zwitterionic form of trihomomethionine." []
synonym: "2-azaniumyl-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-7-(methylsulfanyl)heptanoate" RELATED [ChEBI:]
synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKDJCWUSWYBRDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58834
name: tetrahomomethionine zwitterion
def: "Zwitterionic form of tetrahomomethionine." []
synonym: "2-azaniumyl-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-8-(methylsulfanyl)octanoate" RELATED [ChEBI:]
synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)" RELATED InChI [ChEBI:]
synonym: "InChIKey=NBXNZQFZGOQQPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58835
name: pentahomomethionine zwitterion
def: "Zwitterionic form of pentahomomethionine." []
synonym: "2-ammonio-9-(methylsulfanyl)nonanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYYOKOIBHIWNHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58836
name: hexahomomethionine zwitterion
def: "Zwitterionic form of hexahomomethionine." []
synonym: "2-azaniumyl-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-10-(methylsulfanyl)decanoate" RELATED [ChEBI:]
synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVGBKWQWYRNGDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58850
name: (3S)-3-hydroxy-L-asparagine zwitterion
def: "Zwitterionic form of (3S)-3-hydroxy-L-asparagine." []
synonym: "(2S,3S)-2-azaniumyl-3-carbamoyl-3-hydroxypropanoate" RELATED [ChEBI:]
synonym: "(2S,3S)-4-amino-2-azaniumyl-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-4-amino-2-ammonio-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQTLPSCRBFYDNX-LWMBPPNESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58859
name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion
def: "Zwitterionic form of 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid." []
synonym: "(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate" RELATED [ChEBI:]
synonym: "(2S,4R,5S)-2-ammonio-4,5-dihydroxy-6-oxoheptanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFMHGOADXGYWMO-KVQBGUIXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57475
name: D-4-hydroxyphenylglycine zwitterion
def: "Zwitterionic form of D-4-hydroxyphenylglycine." []
synonym: "(2R)-azaniumyl(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-ammonio(4-hydroxyphenyl)acetate" RELATED [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-SSDOTTSWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57476
name: L-homoserine zwitterion
def: "Zwitterionic form of L-homoserine." []
synonym: "(2S)-2-azaniumyl-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-4-hydroxybutanoate" RELATED [ChEBI:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57485
name: carnosine zwitterion
def: "Zwitterionic form of carnosine." []
synonym: "N(alpha)-(beta-alaniniumyl)-L-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate" RELATED [ChEBI:]
synonym: "C9H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57501
name: (S)-4-amino-5-oxopentanoic acid zwitterion
def: "Zwitterionic form of (S)-4-amino-5-oxopentanoic acid." []
synonym: "(4S)-4-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-4-ammonio-5-oxopentanoate" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H]([NH3+])CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57504
name: L-dopa zwitterion
def: "An amino acid zwitterion that has formula C9H11NO4." []
synonym: "(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57520
name: D-octopine dizwitterion
def: "A zwitterionic form of D-octopine, where both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated." []
synonym: "(2S)-5-{[amino(iminiumyl)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:]
synonym: "C9H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMXSCCDUAFEIOE-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57532
name: 8-amino-7-oxononanoic acid zwitterion
def: "Zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen." []
synonym: "8-azaniumyl-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-ammonio-7-oxononanoate" RELATED [ChEBI:]
synonym: "C9H17NO3" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58927
name: L-lupinic acid zwitterion
def: "Zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen." []
synonym: "(2S)-2-azaniumyl-3-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:15877

[Term]
id: CHEBI:58929
name: N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion
def: "Zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen." []
synonym: "(2S)-2-azaniumyl-4-acetamidobutanoate" RELATED [ChEBI:]
synonym: "(2S)-4-acetamido-2-ammoniobutanoate" RELATED [ChEBI:]
synonym: "(2S)-4-acetamido-2-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YLZRFVZUZIJABA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58902
name: beta-L-aspartylhydroxamic acid zwitterion
def: "Zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-3-(hydroxycarbamoyl)propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-ammonio-4-(hydroxyamino)-4-oxobutanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-4-(hydroxyamino)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(=O)NO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58917
name: (R)-piperazine-2-carboxylic acid zwitterion
def: "Zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group." []
synonym: "(2R)-piperazin-1-ium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CNCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:55358

[Term]
id: CHEBI:58920
name: (S)-piperazine-2-carboxylic acid zwitterion
def: "Zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group." []
synonym: "(2S)-piperazin-1-ium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CNCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:55393

[Term]
id: CHEBI:58922
name: Ile(5)-angiotensin II (1-7) dizwitterion
def: "Dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated." []
synonym: "C41H62N12O11" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PVHLMTREZMEJCG-GDTLVBQBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57543
name: 3-(uracil-1-yl)-L-alanine zwitterion
def: "Zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-azaniumyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate" RELATED [ChEBI:]
synonym: "C7H9N3O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57555
name: L-2-amino-4-chloropent-4-enoic acid zwitterion
def: "Zwitterionic form of L-2-amino-4-chloropent-4-enoic acid having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-ammonio-4-chloropent-4-enoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-4-chloropent-4-enoate" RELATED [ChEBI:]
synonym: "C5H8ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57565
name: serine phosphoethanolamine dizwitterion
def: "Dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated." []
synonym: "2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-3-{[(2-azaniumylethyl) phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H13N2O6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57585
name: discadenine zwitterion
def: "Zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20N6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KGVAAXZLUAKZEO-JTQLQIEISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:356010
name: 5-aminopentanoic acid zwitterion
def: "Zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group." []
synonym: "5-ammoniopentanoate" RELATED [ChEMBL:]
synonym: "5-azaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminopentanoate" RELATED [UniProt:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57594
name: O-carbamoyl-L-serine zwitterion
def: "Zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-azaniumyl-3-(carbamoyloxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-(carbamoyloxy)propanoate" RELATED [ChEBI:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYFVWSDZEBSNKM-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57610
name: N(alpha),N(alpha)-dimethyl-L-histidine zwitterion
def: "Zwitterionic form of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group." []
synonym: "(2S)-2-(dimethylazaniumyl)-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13N3O2" RELATED FORMULA [ChEBI:]
synonym: "C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IMOBSLOLPCWZKQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57630
name: gamma-amino-beta-hydroxybutyric acid zwitterion
def: "Zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group." []
synonym: "4-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-ammonio-3-hydroxybutanoate" RELATED [ChEBI:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(O)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:11955

[Term]
id: CHEBI:59869
name: L-alpha-amino acid zwitterion
def: "Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group." []
synonym: "L-amino acid" RELATED [UniProt:]
synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:59871
name: D-alpha-amino acid zwitterion
def: "Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group." []
synonym: "D-amino acid" RELATED [UniProt:]
synonym: "C2H4NO2R" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:59888
name: gamma-aminobutyric acid zwitterion
def: "Zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group." []
synonym: "4-ammoniobutanoate" RELATED [ChEBI:]
synonym: "4-aminobutanoate" RELATED [UniProt:]
synonym: "4-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:59898
name: 3-iodo-L-tyrosine zwitterion
def: "Zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." []
synonym: "3-iodo-L-tyrosine" RELATED [UniProt:]
synonym: "(2S)-2-azaniumyl-3-(4-hydroxy-3- iodophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10INO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:59895
name: glutathione amide zwitterion
def: "Zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3." []
synonym: "N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutathione amide" RELATED [UniProt:]
synonym: "C10H18N4O5S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FBCIXVYKFFJYFT-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60039
name: L-proline zwitterion
alt_id: CHEBI:58054
def: "The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH." []
synonym: "(2S)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline" RELATED [UniProt:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60041
name: cis-3-hydroxy-L-proline zwitterion
def: "The zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH." []
synonym: "(2S,3R)-3-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-3-hydroxy-L-proline" RELATED [UniProt:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC[NH2+][C@@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60051
name: N-formyl-D-kynurenine zwitterion
def: "Zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3." []
synonym: "N-formyl-D-kynurenine" RELATED [UniProt:]
synonym: "(2R)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-ammonio-4-(2-formamidophenyl)-4-oxobutanoate" RELATED [ChEBI:]
synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60111
name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion
def: "Zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group." []
synonym: "N(omega)-hydroxy-L-arginine" RELATED [UniProt:]
synonym: "(2S)-2-azaniumyl-5-(N''-hydroxycarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-(N''-hydroxycarbamimidamido)pentanoate" RELATED [ChEBI:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(NCCC[C@H]([NH3+])C([O-])=O)=NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60120
name: (R)-nipecotic acid zwitterion
def: "The zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid." []
synonym: "(3R)-piperidinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-nipecotic acid zwitterion" RELATED [ChEBI:]
synonym: "(R)-piperidinium-3-carboxylate" RELATED [ChEBI:]
synonym: "(3R)-hexahydronicotinic acid zwitterion" RELATED [ChEBI:]
synonym: "(R)-piperidine-3-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "(3R)-piperidine-3-carboxylate" RELATED [UniProt:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCC[NH2+]C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XJLSEXAGTJCILF-RXMQYKEDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60265
name: 1-sn-phosphatidyl-L-serine zwitterion
def: "The zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of a 1-sn-phosphatidyl-L-serine." []
synonym: "D-3-phosphatidyl-L-serine zwitterion" RELATED [ChEBI:]
synonym: "L-1-phosphatidyl-L-serine zwitterion" RELATED [ChEBI:]
synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:60266

[Term]
id: CHEBI:57690
name: cis-4-hydroxy-D-proline zwitterion
def: "Zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group." []
synonym: "(2R,4R)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[NH2+][C@H](C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57716
name: O-acetyl-L-homoserine zwitterion
def: "Zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." []
synonym: "(2S)-4-acetoxy-2-ammoniobutanoate" RELATED [ChEBI:]
synonym: "(2S)-4-acetoxy-2-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57719
name: D-tryptophan zwitterion
def: "Zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." []
synonym: "(2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate" RELATED [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57721
name: 3-amino-L-alanine zwitterion
def: "The zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3." []
synonym: "(2S)-2-amino-3-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-ammoniopropanoate" RELATED [ChEBI:]
synonym: "C3H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57726
name: D-proline zwitterion
def: "Zwitterionic form of D-proline having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." []
synonym: "(2R)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57731
name: (R)-3-aminoisobutyric acid zwitterion
def: "Zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3." []
synonym: "(2R)-3-ammonio-2-methylpropanoate" RELATED [ChEBI:]
synonym: "(2R)-3-azaniumyl-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57743
name: L-citrulline zwitterion
synonym: "NC(=O)NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57747
name: 3-(pyrazol-1-yl)-L-alanine zwitterion
def: "Zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-(1H-pyrazol-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate" RELATED [ChEBI:]
synonym: "C6H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cn1cccn1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PIGOPELHGLPKLL-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57757
name: D-threonine zwitterion
def: "Zwitterionic form of D-threonine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3." []
synonym: "(2R,3S)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57762
name: L-valine zwitterion
def: "Zwitterionic form of L-valine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-methylbutanoate" RELATED [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57784
name: 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion
def: "Conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3." []
synonym: "2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine zwitterion" RELATED [ChEBI:]
synonym: "4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(methylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YBMOTEQVMANKGX-JAMMHHFISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_base_of CHEBI:16475

[Term]
id: CHEBI:57791
name: meso-2,6-diaminopimelic acid dizwitterion
def: "Dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3." []
synonym: "(2R,6S)-2,6-diazaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,6S)-2,6-diammonioheptanedioate" RELATED [ChEBI:]
synonym: "meso-2,6-diaminopimelic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:30308

[Term]
id: CHEBI:57804
name: L-serine phosphoethanolamine dizwitterion
def: "Zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-{[(2-azaniumylethoxy)phosphinato]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serine phosphoethanolamine zwitterion" RELATED [ChEBI:]
synonym: "C5H13N2O6P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57805
name: N(2)-acetyl-L-ornithine zwitterion
def: "Zwitterionic form of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3." []
synonym: "(2S)-2-acetamido-5-azaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-acetamido-5-ammoniopentanoate" RELATED [ChEBI:]
synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57820
name: N(6)-hydroxy-L-lysine zwitterion
def: "Zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-6-(hydroxyamino)hexanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-6-(hydroxyamino)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCCNO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZQOIMPLZAYIKU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57825
name: L-lombricine dizwitterion
def: "A zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3." []
synonym: "L-lombricine zwitterion" RELATED [ChEBI:]
synonym: "(9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N4O6P" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSDBGCKBBJVPNC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57826
name: 6-aminohexanoic acid zwitterion
def: "Zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3." []
synonym: "6-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-ammoniohexanoate" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:32396

[Term]
id: CHEBI:57843
name: L-selenocysteine zwitterion
def: "Zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3." []
synonym: "(2R)-2-azaniumyl-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-ammonio-3-selanylpropanoate" RELATED [ChEBI:]
synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57844
name: L-methionine zwitterion
def: "Zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-4-(methylsulfanyl)butanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57856
name: S-adenosyl-L-homocysteine zwitterion
def: "Zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3." []
synonym: "5'-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5'-thioadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-adenosyl-L-homocysteine" RELATED [UniProt:]
synonym: "C14H20N6O5S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57869
name: 6-aminopenicillanic acid zwitterion
def: "Zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3." []
synonym: "6-azaniumyl-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEBI:]
synonym: "C8H12N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:30938

[Term]
id: CHEBI:57879
name: 4-methylene-L-glutamine zwitterion
def: "Zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-4-carbamoylpent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-4-carbamoylpent-4-enoate" RELATED [ChEBI:]
synonym: "C6H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CEVQXWMPODOBRM-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57889
name: N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion
def: "Dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-5-{[(1S)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-(L-1-carboxyethyl)-L-ornithine zwitterion" RELATED [ChEBI:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEGCDQUOHKYOQM-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:533015
name: 3,3',5-triiodo-L-thyronine zwitterion
def: "The amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3." []
synonym: "(S)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid" RELATED [ChEMBL:]
synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',5-triiodo-L-thyronine" RELATED [UniProt:]
synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:305790
name: thyroxine zwitterion
def: "The amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group.  Major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thyroxine" RELATED [UniProt:]
synonym: "2-Amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propionate" RELATED [ChEMBL:]
synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:356416
name: 5-ammoniolevulinate
def: "The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group.  It is the major species present at physiological pH." []
synonym: "5-ammonio-4-oxovalerate" RELATED [ChEBI:]
synonym: "5-azaniumyl-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-ammonio-4-oxopentanoate" RELATED [ChEMBL:]
synonym: "5-aminolevulinate" RELATED [UniProt:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57901
name: L-threo-3-phenylserine zwitterion
def: "Zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3." []
synonym: "(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-ammonio-3-hydroxy-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHVGNTVUSQUXPS-YUMQZZPRSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57908
name: N-benzoyl-D-arginine zwitterion
def: "Zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3." []
synonym: "(2R)-5-{[amino(iminio)methyl]amino}-2-(benzoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-benzoyl-D-arginine zwitterion" RELATED [ChEBI:]
synonym: "N(2)-benzoyl-D-arginine zwitterion" RELATED [ChEBI:]
synonym: "C13H18N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSYYQCDERUOEFI-SNVBAGLBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57912
name: L-tryptophan zwitterion
def: "Zwitterionic form of L-tryptophan arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57924
name: L-dopaquinone zwitterion
def: "Zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUPAC:]
synonym: "C9H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57926
name: L-threonine zwitterion
def: "Zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S,3R)-2-ammonio-3-hydroxybutanoate" RELATED [IUPAC:]
synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57932
name: D-methionine zwitterion
def: "Zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2R)-2-ammonio-4-(methylsulfanyl)butanoate" RELATED [IUPAC:]
synonym: "(2R)-2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57938
name: trans-3-hydroxy-L-proline zwitterion
def: "Zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S,3S)-3-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CC[NH2+][C@@H]1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57947
name: creatine zwitterion
def: "Zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3." []
synonym: "{[amino(iminio)methyl](methyl)amino}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "CN(CC([O-])=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57956
name: 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion
def: "Zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3." []
synonym: "3-azaniumyl-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ammonio-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57959
name: L-kynurenine zwitterion
def: "Zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-4-(2-aminophenyl)-2-ammonio-4-oxobutanoate" RELATED [IUPAC:]
synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57966
name: beta-alanine zwitterion
def: "Zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "3-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ammoniopropanoate" RELATED [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57972
name: L-alanine zwitterion
def: "Zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammoniopropanoate" RELATED [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57974
name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion
def: "Zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-azaniumylpropanoate" RELATED [IUPAC:]
synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDMCWZFLLGVIID-SXPRBRBTSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57981
name: D-phenylalanine zwitterion
synonym: "[NH3+][C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57985
name: S-inosyl-L-homocysteine zwitterion
def: "Zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "9-{5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-beta-D-ribofuranosyl}-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VNPWVMVYUSNFAW-WFMPWKQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57988
name: allysine zwitterion
def: "Zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "2-azaniumyl-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-6-oxohexanoate" RELATED [ChEBI:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58031
name: 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion
def: "A dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." []
synonym: "2-(3-amino-3-carboxypropyl)-L-histidine zwitterion" RELATED [ChEBI:]
synonym: "2-azaniumyl-4-{5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N4O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CJCSNWWKPUXVRD-MLWJPKLSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58045
name: L-isoleucine zwitterion
def: "Zwitterionic form of L-isoleucine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S,3S)-2-azaniumyl-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-ammonio-3-methylpentanoate" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58047
name: thiomorpholine-3-carboxylic acid zwitterion
def: "Zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "thiomorpholin-4-ium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CSCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:15237

[Term]
id: CHEBI:58048
name: L-asparagine zwitterion
def: "Zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-carbamoylpropanoate" RELATED [ChEBI:]
synonym: "(2S)-4-amino-2-ammonio-4-oxobutanoate" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-3-carbamoylpropanoate" RELATED [ChEBI:]
synonym: "(2S)-4-amino-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58058
name: D-lysopine dizwitterion
def: "Dizwitterionic form of D-lysopine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." []
synonym: "(2S)-6-azaniumyl-2-{[(1R)-1-carboxylatoethyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lysopine zwitterion" RELATED [ChEBI:]
synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZZYYVZYAZCMNPG-RQJHMYQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58065
name: homocysteine zwitterion
def: "Zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "2-ammonio-4-sulfanylbutanoate" RELATED [ChEBI:]
synonym: "2-azaniumyl-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58066
name: L-glutamic 5-semialdehyde zwitterion
def: "Zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-oxopentanoate" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58080
name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion
def: "Zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O8" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58095
name: L-phenylalanine zwitterion
def: "Zwitterionic form of L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-phenylalanine" RELATED [UniProt:]
synonym: "(2S)-2-ammonio-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "C9H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58111
name: N(5)-acyl-L-ornithine zwitterion
def: "Zwitterionic form of an N(5)-acyl-L-ornithine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "C6H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCNC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58112
name: cetraxate zwitterion
def: "Zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H23NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHRSHSOEWXUORL-HDJSIYSDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58122
name: N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion
def: "Zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" []
synonym: "(2S)-6-[acetyl(hydroxy)amino]-2-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXKGOSZASIKYPU-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58125
name: 3-hydroxy-L-kynurenine zwitterion
def: "Zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" []
synonym: "(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCKPUUFAIGNJHC-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58128
name: N(5)-ethyl-L-glutamine zwitterion
def: "Zwitterionic form of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58132
name: 3-chloro-L-alanine zwitterion
def: "Zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3" []
synonym: "(2R)-2-ammonio-3-chloropropanoate" RELATED [IUPAC:]
synonym: "(2R)-2-azaniumyl-3-chloropropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCl)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-REOHCLBHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58148
name: L-homocitrulline zwitterion
def: "Zwitterionic form of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58161
name: L-cystathionine dizwitterion
def: "Dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." []
synonym: "L-cystathionine zwitterion" RELATED [ChEBI:]
synonym: "(2R)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58163
name: homocystine zwitterion
def: "Dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3." []
synonym: "homocystine dizwitterion" RELATED [ChEBI:]
synonym: "4,4'-disulfanediylbis(2-ammoniobutanoate)" RELATED [IUPAC:]
synonym: "4,4'-disulfanediylbis(2-azaniumylbutanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58175
name: N-methyl-L-alanine zwitterion
def: "Zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "N-methylalanine zwitterion" RELATED [ChEBI:]
synonym: "(2S)-2-(methylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58183
name: 6-amino-2-oxohexanoic acid zwitterion
def: "Zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "6-azaniumyl-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-ammonio-2-oxohexanoate" RELATED [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58195
name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion
def: "Zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO6S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IQFWYNFDWRYSRA-BLELIYKESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58199
name: L-homocysteine zwitterion
def: "Zwitterionic form of L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-4-sulfanylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCS)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58200
name: N(5)-methyl-L-glutamine zwitterion
def: "The amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-5-(methylamino)-5-oxopentanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-5-(methylamino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58249
name: (S,S,S)-nicotianamine trizwitterion
def: "An amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH." []
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate" RELATED [IUPAC:]
synonym: "(S,S,S)-nicotianamine zwitterion" RELATED [ChEBI:]
synonym: "(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl}-3-carboxylatopropyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-CIUDSAMLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58251
name: N,N-dimethylglycine zwitterion
def: "An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3." []
synonym: "(dimethylammonio)acetate" RELATED [IUPAC:]
synonym: "(dimethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "C[NH+](C)CC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58257
name: S-(4-bromophenyl)-L-cysteine zwitterion
def: "An amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3." []
synonym: "(2R)-2-ammonio-3-[(4-bromophenyl)sulfanyl]propanoate" RELATED [IUPAC:]
synonym: "(2R)-2-azaniumyl-3-[(4-bromophenyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10BrNO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JULKRQGCYVMHSB-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58260
name: N(6)-acetyl-L-lysine zwitterion
def: "An amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3." []
synonym: "(2S)-6-acetamido-2-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-6-acetamido-2-ammoniohexanoate" RELATED [IUPAC:]
synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58266
name: 5-hydroxy-L-tryptophan zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-3-(5-hydroxy-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58269
name: 2-amino-2-deoxy-D-gluconic acid zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3." []
synonym: "2-ammonio-2-deoxy-D-gluconate" RELATED [IUPAC:]
synonym: "2-azaniumyl-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:33805

[Term]
id: CHEBI:58275
name: 2-methylserine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3" []
synonym: "2-azaniumyl-3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonio-3-hydroxy-2-methylpropanoate" RELATED [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])(CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58209
name: 4-(3-methylbut-2-enyl)-L-tryptophan zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MZSPRSJAOSKAAT-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58315
name: L-tyrosine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:32760
relationship: is_conjugate_base_of CHEBI:32762

[Term]
id: CHEBI:58321
name: L-allysine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-6-oxohexanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58340
name: O-acetyl-L-serine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3." []
synonym: "(2S)-3-acetoxy-2-ammoniopropanoate" RELATED [IUPAC:]
synonym: "(2S)-3-acetoxy-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60847
name: 2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1C(O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60845
name: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "(5S,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "(2R,3S)-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-NTSWFWBYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60847

[Term]
id: CHEBI:60852
name: cis-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion racemate comprising (2R,3S)- and (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." []
synonym: "cis-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "cis-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "rac-(5R,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60846
name: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "(5R,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-RITPCOANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60847

[Term]
id: CHEBI:60848
name: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "(5R,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60847

[Term]
id: CHEBI:60853
name: trans-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion racemate comprising (2R,3R)- and (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." []
synonym: "trans-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "trans-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:]
synonym: "trans-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "rac-(5R,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60849
name: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
def: "A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." []
synonym: "(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate" RELATED [MetaCyc:]
synonym: "(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion" RELATED [ChEBI:]
synonym: "(2S,3S)-2,3-dihydro-3-hydroxyanthranilate" RELATED [UniProt:]
synonym: "(5S,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XBTXTLKLSHACSS-WDSKDSINSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60847

[Term]
id: CHEBI:60860
name: 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion." []
synonym: "6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1C(C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60859
name: (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-INEUFUBQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60860

[Term]
id: CHEBI:60864
name: cis-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "A 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate racemate comprising (1R,6R)- and (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." []
synonym: "cis-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "rac-(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60861
name: (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "(1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:60860

[Term]
id: CHEBI:60862
name: (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate" RELATED [MetaCyc:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-XINAWCOVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60860

[Term]
id: CHEBI:60867
name: trans-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "A 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate racemate comprising (1R,6S)- and (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." []
synonym: "rac-(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
is_a: CHEBI:60911

[Term]
id: CHEBI:60863
name: (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
def: "An amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." []
synonym: "(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "C7H9NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=AQGCSVBPRRQXIN-UJURSFKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60860

[Term]
id: CHEBI:58360
name: 1-aminocyclopropanecarboxylic acid zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3." []
synonym: "1-ammoniocyclopropanecarboxylate" RELATED [IUPAC:]
synonym: "1-azaniumylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C1(CC1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:30526

[Term]
id: CHEBI:58361
name: diphthinate
def: "An amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3." []
synonym: "(2R)-4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H22N4O4" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CBQVLMCHMFGPMX-VHSXEESVSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18054
is_a: CHEBI:35238

[Term]
id: CHEBI:58375
name: trans-4-hydroxy-L-proline zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3." []
synonym: "(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyproline zwitterion" RELATED [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:60904
name: 4-hydroxy-L-threonine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3." []
synonym: "(2S,3S)-2-azaniumyl-3,4-dihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-ammonio-3,4-dihydroxybutanoate" RELATED [IUPAC:]
synonym: "4-hydroxy-L-threonine" RELATED [UniProt:]
synonym: "C4H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JBNUARFQOCGDRK-GBXIJSLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61512
name: N(2)-acetyl-L-lysine zwitterion
def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3." []
synonym: "N(alpha)-acetyl-L-lysine zwitterion" RELATED [ChEBI:]
synonym: "(2S)-2-acetamido-6-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-acetamido-6-ammoniohexanoate" RELATED [IUPAC:]
synonym: "N-acetyl-L-lysine" RELATED [UniProt:]
synonym: "N-acetyl-L-lysine  zwitterion" RELATED [SUBMITTER:]
synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VEYYWZRYIYDQJM-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61508
name: gamma-glutamyl-gamma-aminobutyraldehyde zwitterion
def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3." []
synonym: "(2S)-2-azaniumyl-5-oxo-5-[(4-oxobutyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-oxo-5-[(4-oxobutyl)amino]pentanoate" RELATED [IUPAC:]
synonym: "C9H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZNLEPLZUABCSQ-ZETCQYMHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:57609
name: (2S,6S)-2,6-diaminopimelic acid dizwitterion
def: "A zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups." []
synonym: "LL-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:]
synonym: "(2S,6S)-2,6-diammonioheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L,L-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:]
synonym: "(S,S)-2,6-diaminopimelic acid dizwitterion" RELATED [ChEBI:]
synonym: "(2S,6S)-2,6-diazaniumylheptanedioate" RELATED [ChEBI:]
synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61883
name: N-methyl-L-phenylalanine zwitterion
def: "Zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-(methylammonio)-3-phenylpropanoate" RELATED [IUPAC:]
synonym: "(2S)-2-(methylazaniumyl)-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13NO2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SCIFESDRCALIIM-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61885
name: N-methyl-L-methionine zwitterion
def: "Zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-2-(methylammonio)-4-(methylsulfanyl)butanoate" RELATED [IUPAC:]
synonym: "(2S)-2-(methylazaniumyl)-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](CCSC)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YAXAFCHJCYILRU-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61893
name: L-6'-bromotryptophan zwitterion
def: "An amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-(6-bromo-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-bromo-L-tryptophan zwitterion" RELATED [ChEBI:]
synonym: "C11H11BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAORYCZPERQARS-VIFPVBQESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61914
name: N(omega),N'(omega)-dimethyl-L-arginine zwitterion
def: "An amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group." []
synonym: "N(3),N(4)-dimethyl-L-arginine zwitterion" RELATED [ChEBI:]
synonym: "symmetric dimethylarginine zwitterion" RELATED [ChEBI:]
synonym: "N(3),N(4)-dimethylarginine zwitterion" RELATED [ChEBI:]
synonym: "(2S)-2-azaniumyl-5-(N',N''-dimethylcarbamimidamido)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCCC[C@H]([NH3+])C([O-])=O)=N\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:61936
name: gamma-carboxy-L-glutamic acid zwitterion
def: "An amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group." []
synonym: "(2S)-2-ammonio-4,4-dicarboxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-aminopropane-1,1,3-tricarboxylic acid zwitterion" RELATED [ChEBI:]
synonym: "C6H9NO6" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_conjugate_acid_of CHEBI:61938

[Term]
id: CHEBI:62141
name: S-(2E,6E)-farnesyl-L-cysteine zwitterion
def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-(2E,6E)-farnesyl-L-cysteine; major species at pH 7.3." []
synonym: "S-(2E,6E)-farnesyl-L-cysteine" RELATED [UniProt:]
synonym: "(2R)-2-azaniumyl-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYSLNQMKLROGCL-BCYUYYMPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62226
name: L-selenocystathionine zwitterion
def: "An amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-4-{[(2R)-2-ammonio-2-carboxylatoethyl]selanyl}butanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-selenocystathionine" RELATED [UniProt:]
synonym: "C7H14N2O4Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZNWYDQPOUQRDLY-WHFBIAKZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62465
name: O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion
def: "An amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." []
synonym: "(2S)-3-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyloxy]-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine" RELATED [UniProt:]
synonym: "beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser zwitterion" RELATED [ChEBI:]
synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyloxy)-2-azaniumylpropanoate" RELATED [IUPAC:]
synonym: "C17H30N2O13" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]1[C@@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XDMCWZFLLGVIID-ULCOMTOUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62497
name: 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion
def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3." []
synonym: "(2S)-2-ammonio-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(3-methylbut-2-enyl)-L-tryptophan" RELATED [UniProt:]
synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OLFAGKNOXHVNHG-AWEZNQCLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62621
name: L-selenomethionine zwitterion
def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3." []
synonym: "(2S)-2-ammonio-4-(methylselanyl)butanoate" RELATED [IUPAC:]
synonym: "(2S)-2-azaniumyl-4-(methylselanyl)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-selenomethionine" RELATED [UniProt:]
synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:]
synonym: "C[Se]CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-BYPYZUCNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62624
name: 5-hydroxy-L-kynurenine zwitterion
def: "Tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal  microspecies at pH 7.3." []
synonym: "L-3-hydroxykynurenine" RELATED [MetaCyc:]
synonym: "5-hydroxy-L-kynurenine" RELATED [UniProt:]
synonym: "3-hydroxy-kynurenine" RELATED [MetaCyc:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OTDQYOVYQQZAJL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:62637
name: L-4-hydroxyglutamate semialdehyde zwitterion
def: "The amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; principal microspecies at pH 7.3." []
synonym: "4-hydroxyglutamate semialdehyde" RELATED [SUBMITTER:]
synonym: "(2S,4R)-2-azaniumyl-4-hydroxy-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-4-hydroxyglutamate semialdehyde" RELATED [UniProt:]
synonym: "(2S,4R)-2-ammonio-4-hydroxy-5-oxopentanoate" RELATED [IUPAC:]
synonym: "C5H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:63137
name: 4-hydroxyproline zwitterion
def: "The amino acid zwitterion formed from 4-hydroxyproline." []
synonym: "4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1C[NH2+]C(C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35238

[Term]
id: CHEBI:58419
name: 4-hydroxy-L-proline zwitterion
def: "The amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3." []
synonym: "(2S)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:63137

[Term]
id: CHEBI:35281
name: onium betaine
def: "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." []
synonym: "betaines" EXACT IUPAC_NAME [IUPAC:]
synonym: "onium betaines" RELATED [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:51978
name: oxonium betaine
def: "Neutral molecules having charge-separated forms with an oxonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." []
synonym: "oxonium betaines" RELATED [ChEBI:]
is_a: CHEBI:35281

[Term]
id: CHEBI:51976
name: DY-700
def: "An oxonium betaine that has formula C39H44N2O6S." []
synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C39H44N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YWNYFNQFSHZTFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51970
name: DY-680
def: "An oxonium betaine that has formula C36H46N2O6S." []
synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=MKFSAJGTFVVEDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51965
name: DY-675
def: "An oxonium betaine that has formula C42H46N2O6S." []
synonym: "1-(5-carboxypentyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H46N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PNUDNCMOAMXWBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51955
name: DY-650
def: "An oxonium betaine that has formula C40H50N2O6S." []
synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C40H50N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ONFSXJMYWBTTBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51951
name: DY-635
def: "An oxonium betaine that has formula C38H46N2O6S." []
synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H46N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XWNKYHHWGYBOJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51945
name: DY-630
def: "An oxonium betaine that has formula C36H46N2O6S." []
synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZMSXTBKPLVKZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51944
name: DY-615
def: "An oxonium betaine that has formula C32H38N2O6S." []
synonym: "2-[3-(7-amino-2-tert-butyl-4H-chromen-4-ylidene)prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[3-(7-amino-2-tert-butylchromenium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C32H38N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YEDORPQPNSDCLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51979
name: DY-730
def: "An oxonium betaine that has formula C38H48N2O6S." []
synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H48N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C38H48N2O6S/c1-8-39(9-2)28-19-21-30-27(24-35(37(3,4)5)46-33(30)25-28)16-12-10-13-17-34-38(6,7)31-26-29(47(43,44)45)20-22-32(31)40(34)23-15-11-14-18-36(41)42/h10,12-13,16-17,19-22,24-26H,8-9,11,14-15,18,23H2,1-7H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDQUODNBHKNYAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:51983
name: DY-750
def: "An oxonium betaine that has formula C42H52N2O6S." []
synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C42H52N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:]
synonym: "InChIKey=GSUNDTMFNNPYFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978

[Term]
id: CHEBI:58546
name: cyanidin 3-O-rutinoside betaine
def: "An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3." []
synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H30O15" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=USNPULRDBDVJAO-FXCAAIILSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28064
is_a: CHEBI:51978

[Term]
id: CHEBI:58640
name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine
def: "Conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside." []
synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C36H36O18" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MLLMLJXCGLXOIJ-AQAMAIGXSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31966
is_a: CHEBI:51978

[Term]
id: CHEBI:57503
name: anthocyanidin 3-O-beta-D-glucoside betaine
def: "An oxonium betaine of anthocyanidin 3-O-beta-D-glucoside arising from delective deprotonation of the 7-hydroxy group." []
synonym: "C27H28O15" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15764
is_a: CHEBI:51978

[Term]
id: CHEBI:60001
name: pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
def: "The conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3." []
synonym: "pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside" RELATED [UniProt:]
synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" RELATED [ChEBI:]
synonym: "C33H40O19" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YTMOEUVNNYCFEO-WYHZMSGGSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978
relationship: is_conjugate_base_of CHEBI:31969

[Term]
id: CHEBI:60048
name: pelargonidin 3-O-rutinoside betaine
def: "The conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3." []
synonym: "pelargonidin 3-O-rutinoside" RELATED [UniProt:]
synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate" RELATED [ChEBI:]
synonym: "C27H30O14" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IFYOHQQBIKDHFT-ASZXTAQUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51978
relationship: is_conjugate_base_of CHEBI:31968

[Term]
id: CHEBI:57830
name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
def: "Conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3." []
synonym: "3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C35H44O18" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFVQFVIMSXBCOT-FCOOFPANSA-N" RELATED InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16596
is_a: CHEBI:51978

[Term]
id: CHEBI:57514
name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion
def: "The zwitterion of 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine, having an anionic phosphate group with a protonated amino group." []
synonym: "1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:]
synonym: "[H][C@](O)(COC=C[*])COP([O-])(=O)OCC[NH3+]" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57588
name: phosphatidyl-N-methylethanolamine zwitterion
def: "The zwitterion of a phosphatidyl-N-methylethanolamine compound formed by proton transfer from the phosphate to the secondary amino group." []
synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57613
name: phosphatidylethanolamine zwitterion
def: "The zwitterion of a phosphatidylethanolamine compound formed by proton transfer from the phosphate to the primary amino group." []
synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60263
name: 1-sn-phosphatidylethanolamine zwitterion
def: "The zwitterion of 1-sn-phosphatidylethanolamine formed by proton transfer from the phosphate to the primary amino group." []
synonym: "L-1-phosphatidylethanolamine zwitterion" RELATED [ChEBI:]
synonym: "L-2,3-diacylglycero-1-phosphoethanolamine zwitterion" RELATED [ChEBI:]
synonym: "D-3-phosphatidylethanolamine zwitterion" RELATED [ChEBI:]
synonym: "D-1,2-diacylglycero-3-phosphoethanolamine zwitterion" RELATED [ChEBI:]
synonym: "1-sn-phosphatidylethanolamine" RELATED [UniProt:]
synonym: "(2S)-1,2-diacylglycero-3-phosphoethanolamine zwitterion" RELATED [ChEBI:]
synonym: "C7H12NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:57613

[Term]
id: CHEBI:57997
name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion
def: "Zwitterionic form of a 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol arising from deprotonation of the phosphate OH." []
synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterions" RELATED [ChEBI:]
synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-ammonio-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H28NO17PR2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58445
name: anserine zwitterion
def: "Zwitterionic form of anserine." []
synonym: "(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:]
synonym: "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58479
name: N-formimidoylglycine zwitterion
def: "Zwitterion form of N-formimidoylglycine." []
synonym: "[(iminiomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=LLKCTZRWBHOKFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58489
name: 5-guanidino-2-oxopentanoic acid zwitterion
def: "Zwitterionic form of 5-guanidino-2-oxopentanoic acid." []
synonym: "5-{[amino(iminio)methyl]amino}-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58515
name: ectoine zwitterion
synonym: "CC1=[NH+][C@@H](CCN1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57303
name: deoxyamidinoproclavaminic acid zwitterion
def: "Zwitterionic form of deoxyamidinoproclavaminic acid." []
synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYADDEKIZFRINK-LURJTMIESA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58647
name: amidinoproclavaminic acid zwitterion
def: "Zwitterionic form of amidinoproclavaminic acid." []
synonym: "(2S,3R)-5-{[amino(iminiumyl)methyl]amino}-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N4O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPNWPLYZGCKKFY-VDTYLAMSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58711
name: 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate
def: "Zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate." []
synonym: "4-azaniumyl-4-deoxy-1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-KIBZDBDJSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57418
name: (2-aminoethyl)phosphonic acid zwitterion
def: "Zwitterionic form of (2-aminoethyl)phosphonic acid." []
synonym: "hydrogen (2-azaniumylethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8NO3P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCP(O)([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57486
name: 4-guanidinobutanoic acid zwitterion
def: "Zwitterionic form of 4-guanidinobutanoic acid." []
synonym: "4-{[amino(iminio)methyl]amino}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" RELATED InChI [ChEBI:]
synonym: "InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57522
name: 12-dehydrotetracycline zwitterion
def: "Zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group." []
synonym: "(1S,4aS,11S,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H22N2O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DUAVZCXHIINBQU-ILGMQVKHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58932
name: Zwitterionic polysialic acid acetylated at O-9
def: "Zwitterionic form of a 9-O-acetylated polysialic acid compound having anionic carboxy groups and protonated amino groups." []
synonym: "OR(C11H14NO8R3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58891
name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion
def: "Zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen." []
synonym: "6-(2-azaniumyl-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3aS,4R,5S,6S,7R,7aR)-4-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6,7-trihydroxyhexahydro-1,3,2-benzodioxaphosphol-2-olate 2-oxide" RELATED [IUPAC:]
synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZULNQPCZALKHMF-LBZOJLJLSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57593
name: 3-guanidinopropanoic acid zwitterion
def: "Zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen." []
synonym: "3-{[amino(iminio)methyl]amino}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60106
name: streptidine 6-phosphate zwitterion
def: "Zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3" []
synonym: "streptidine 6-phosphate dianion" RELATED [ChEBI:]
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "streptidine 6-phosphate" RELATED [UniProt:]
synonym: "C8H19N6O7P" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UUUGVWGQJIFFRM-FUHDGFEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60260
name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion
synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:]
synonym: "C8H14NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60267
name: N(omega)-(ADP-D-ribosyl)-L-arginine zwitterion
def: "Zwitterion formed from N(omega)-(ADP-D-ribosyl)-L-arginine by transfer of two protons from the diphosphate residue to nitrogens of the arginine group.  It is the predominant species at physiological pH." []
synonym: "N(omega)-(ADP-D-ribosyl)-L-arginine" RELATED [UniProt:]
synonym: "C21H35N9O15P2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWVSYNGKNZFSSA-PTDVUUCPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57679
name: hypotaurocyamine zwitterion
def: "Zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3." []
synonym: "2-{[amino(iminiumyl)methyl]amino}ethane-1-sulfinate" RELATED [ChEBI:]
synonym: "2-{[amino(iminio)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCS([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KYRKWKDNGQIWHP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57742
name: guanidinoacetic acid zwitterion
def: "Zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3." []
synonym: "2-{[amino(iminiumyl)methyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60466
name: peptide zwitterion
def: "Zwitterionic form of any peptide where the amino terminus is positively charged and the carboxy terminus is negatively charged." []
synonym: "peptide zwitterions" RELATED [ChEBI:]
synonym: "peptide" RELATED [UniProt:]
synonym: "C2H4NO2R(C2H2NOR)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57780
name: glycylpeptide zwitterion
def: "Zwitterionic form of a glycylpeptide where the amino terminus is positively charged and the carboxy terminus is negatively charged." []
synonym: "glycylpeptide zwitterions" RELATED [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:60390
name: D-alanyl-D-serine zwitterion
def: "Zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus." []
synonym: "N-[(2R)-2-azaniumylpropanoyl]-D-serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanyl-D-serine" RELATED [UniProt:]
synonym: "C6H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IPWKGIFRRBGCJO-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:57822
name: D-alanyl-D-alanine zwitterion
def: "Zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus." []
synonym: "(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanyl-D-alanine" RELATED [UniProt:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:356445
name: glycylglycine zwitterion
def: "The zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group." []
synonym: "[(azaniumylacetyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycylglycine" RELATED [UniProt:]
synonym: "[(ammonioacetyl)amino]acetate" RELATED [ChEMBL:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=YMAWOPBAYDPSLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:61694
name: L-cysteinylglycine zwitterion
def: "The zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3." []
synonym: "Cys-Gly" RELATED [ChEBI:]
synonym: "Cys-Gly zwitterion" RELATED [SUBMITTER:]
synonym: "L-cysteinylglycine" RELATED [UniProt:]
synonym: "C5H10N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZUKPVRWZDMRIEO-VKHMYHEASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:61696
name: L-prolinylglycine zwitterion
def: "The zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3." []
synonym: "L-prolinylglycine" RELATED [UniProt:]
synonym: "L-prolinylglycine" RELATED [ChEBI:]
synonym: "Pro-Gly" RELATED [ChEBI:]
synonym: "prolylglycine" RELATED [ChEBI:]
synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RNKSNIBMTUYWSH-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60466

[Term]
id: CHEBI:60463
name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate zwitterion
def: "Zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3." []
synonym: "4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate" RELATED [ChEBI:]
synonym: "4-azaniumyl-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate" RELATED [UniProt:]
synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-MEKAZKDWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57853
name: hypotaurine zwitterion
def: "Zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3." []
synonym: "2-ammonioethanesulfinate" RELATED [ChEBI:]
synonym: "2-mmonioethane-1-sulfinate" RELATED [ChEBI:]
synonym: "2-azaniumylethanesulfinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-azaniumylethane-1-sulfinate" RELATED [ChEBI:]
synonym: "C2H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCS([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)" RELATED InChI [ChEBI:]
synonym: "InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60520
name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion
def: "The zwitterion of 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine, having an anionic phosphate group with a protonated amino group." []
synonym: "1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [UniProt:]
synonym: "C8H16NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](COCC[*])OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:60524
name: 3-O-L-alanyl-1-O-phosphatidylglycerol zwitterion
def: "The zwitterion formed by transfer of a proton from the OH of the phospho group to the alanyl amino nitrogen." []
synonym: "3-O-L-alanyl-1-O-phosphatidylglycerol" RELATED [UniProt:]
synonym: "C13H24NO11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:507393
name: taurine zwitterion
def: "The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH." []
synonym: "2-ammonioethanesulfonate" RELATED [IUPAC:]
synonym: "2-azaniumylethane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "taurine" RELATED [UniProt:]
synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" RELATED InChI [ChEBI:]
synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:57952
name: sn-glycero-3-phosphoethanolamine zwitterion
def: "Zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3." []
synonym: "2-azaniumylethyl (2S)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-ammonioethyl (2S)-2,3-dihydroxypropyl phosphate" RELATED [IUPAC:]
synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=JZNWSCPGTDBMEW-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58032
name: anhydrotetracycline zwitterion
def: "Zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3." []
synonym: "(4S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H22N2O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=CXCVEERYMJZMMM-DOCRCCHOSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58042
name: guanidinoethyl methyl phosphate zwitterion
def: "Zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3." []
synonym: "2-{[amino(iminio)methyl]amino}ethyl methyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12N3O4P" RELATED FORMULA [ChEBI:]
synonym: "COP([O-])(=O)OCCNC(N)=[NH2+]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:]
synonym: "InChIKey=PTALSLHNZQRENZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58064
name: taurocyamine zwitterion
def: "Zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3." []
synonym: "2-{[amino(iminio)methyl]amino}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9N3O3S" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JKLRIMRKZBSSED-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58082
name: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion
def: "Zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3." []
synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H29N6O11P" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=RUBKAAVMXLSLAZ-UVTYLADFSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:58170
name: psychosine sulfate zwitterion
def: "Zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3." []
synonym: "(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 6-O-sulfonato-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H47NO10S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIEYIJKBVSNMMH-PIIMIWFASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:61166
name: D-alanyl-(R)-lactic acid zwitterion
def: "A zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3." []
synonym: "D-alanyl-D-lactic acid zwitterion" RELATED [ChEBI:]
synonym: "D-alanyl-D-lactate zwitterion" RELATED [ChEBI:]
synonym: "D-alanyl-(R)-lactate zwitterion" RELATED [ChEBI:]
synonym: "(2R)-2-(D-alanyloxy)propionic acid zwitterion" RELATED [ChEBI:]
synonym: "(R)-2-((R)-2-aminopropanoyloxy)propionic acid zwitterion" RELATED [ChEBI:]
synonym: "(R)-2-((R)-2-aminopropanoyloxy)propanoic acid zwitterion" RELATED [ChEBI:]
synonym: "(2R)-2-{[(2R)-2-ammoniopropanoyl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-(D-alanyloxy)propanoic acid zwitterion" RELATED [ChEBI:]
synonym: "(R)-alanyl-(R)-lactic acid zwitterion" RELATED [ChEBI:]
synonym: "alanyllactate zwitterion" RELATED [ChEBI:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QLYOONKPELZQGZ-QWWZWVQMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:61185
name: L-pipecolic acid zwitterion
def: "The zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3." []
synonym: "(2S)-piperidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-carboxypiperidinium betaine" RELATED [ChEBI:]
synonym: "L-pipecolate" RELATED [UniProt:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCC[NH2+]1)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27369

[Term]
id: CHEBI:51150
name: ylide
def: "A compound in which an anionic site Y(-) (originally on carbon, but now including other atoms) is attached directly to a heteroatom X(+) (usually nitrogen, phosphorus or sulfur) carrying a formal positive charge." []
synonym: "iluro" RELATED [IUPAC:]
synonym: "ylides" RELATED [ChEBI:]
synonym: "ylure" RELATED [IUPAC:]
synonym: "Ylid" RELATED [ChEBI:]
synonym: "iluros" RELATED [IUPAC:]
synonym: "ylures" RELATED [IUPAC:]
is_a: CHEBI:51151

[Term]
id: CHEBI:51152
name: nitrogen ylide
def: "A compound where a formally positive nitrogen atom is bound to a formally negative carbon atom." []
synonym: "nitrogen ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de nitrogeno" RELATED [IUPAC:]
synonym: "ylure d'azote" RELATED [IUPAC:]
synonym: "ylures d'azote" RELATED [IUPAC:]
synonym: "iluros de nitrogeno" RELATED [IUPAC:]
synonym: "nitrogen ylides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51150

[Term]
id: CHEBI:51158
name: ammonium ylide
def: "A 1,2-dipolar compound of general structure R3N(+)-C(-)R2." []
synonym: "iluros de amina" RELATED [IUPAC:]
synonym: "ylure d'ammonium" RELATED [IUPAC:]
synonym: "ylure d'amine" RELATED [IUPAC:]
synonym: "iluros de amonio" RELATED [IUPAC:]
synonym: "ammonium ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de amonio" RELATED [IUPAC:]
synonym: "iluro de amina" RELATED [IUPAC:]
synonym: "[*][N+]([*])([*])[C-]([*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51152

[Term]
id: CHEBI:51159
name: azomethine ylide
def: "A 1,3-dipolar compound having the structure R2C(-)-N(+)(R)=CR2 <-> R2C=N(+)(R)-C(-)R2." []
synonym: "ylure d'azomethine" RELATED [IUPAC:]
synonym: "azomethine ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de azometina" RELATED [IUPAC:]
synonym: "iluro de azometina" RELATED [IUPAC:]
synonym: "[*][C-]([*])[N+](\\[*])=C(\\[*])[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51152

[Term]
id: CHEBI:51153
name: phosphorus ylide
def: "A compound where a formally positive phosphorus atom is bound to a formally negative carbon atom." []
synonym: "ylure de phosphore" RELATED [IUPAC:]
synonym: "phosphorus ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de fosforo" RELATED [IUPAC:]
synonym: "iluro de fosforo" RELATED [IUPAC:]
is_a: CHEBI:51150

[Term]
id: CHEBI:51154
name: phosphonium ylide
def: "Compounds having the structure R3P(+)-C(-)R2 <-> R3P=CR2, where the phosphorus atom is bonded to four separate atoms." []
synonym: "iluro de fosfonio" RELATED [IUPAC:]
synonym: "iluros de fosfonio" RELATED [IUPAC:]
synonym: "phosphonium ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "ylure de phosphonium" RELATED [IUPAC:]
is_a: CHEBI:51153

[Term]
id: CHEBI:51155
name: oxygen ylide
def: "A compound where a formally positive oxygen atom is bound to a formally negative atom." []
synonym: "iluros de oxigeno" RELATED [IUPAC:]
synonym: "oxygen ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de oxigeno" RELATED [IUPAC:]
synonym: "ylure d'oxygene" RELATED [IUPAC:]
synonym: "oxygen ylides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51150

[Term]
id: CHEBI:51162
name: oxonium ylide
is_a: CHEBI:51155

[Term]
id: CHEBI:51160
name: carbonyl ylide
def: "A 1,3-dipolar compound having the structure: R2C=O(+)-C(-)R2 <-> R2C(+)-O-C(-)R2." []
synonym: "carbonyl ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de carbonilo" RELATED [IUPAC:]
synonym: "iluros de carbonilo" RELATED [IUPAC:]
synonym: "ylure de carbonyle" RELATED [IUPAC:]
is_a: CHEBI:51162

[Term]
id: CHEBI:51163
name: carbonyl imide
def: "A 1,3-dipolar compound having the structure: R2C=O(+)-N(-)-R <-> R2C(+)-O-N(-)-R." []
synonym: "carbonyl imides" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidas de carbonilo" RELATED [IUPAC:]
synonym: "imides de carbonyle" RELATED [IUPAC:]
is_a: CHEBI:51162

[Term]
id: CHEBI:51165
name: carbonyl oxide
def: "A 1,3-dipolar compound having the structure: R2C(-)-O(+)=O <-> R2C=O(+)-O(-)." []
synonym: "compose peroxo" RELATED [IUPAC:]
synonym: "carbonyl oxides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidos de carbonilo" RELATED [IUPAC:]
synonym: "oxydes de carbonyle" RELATED [IUPAC:]
synonym: "peroxo compounds" RELATED [IUPAC:]
synonym: "compuestos peroxo" RELATED [IUPAC:]
synonym: "oxyde de carbonyle" RELATED [IUPAC:]
is_a: CHEBI:51162

[Term]
id: CHEBI:51156
name: sulfur ylide
def: "A compound where a formally positive sulfur atom is bound to a formally negative carbon atom." []
synonym: "sulfur ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de azufre" RELATED [IUPAC:]
synonym: "iluro de azufre" RELATED [IUPAC:]
synonym: "ylure de soufre" RELATED [IUPAC:]
is_a: CHEBI:51150

[Term]
id: CHEBI:33595
name: cyclic compound
synonym: "cyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:5686
name: heterocyclic compound
def: "A cyclic compound having as ring members atoms of at least two different elements." []
synonym: "Heterocyclic compound" EXACT [KEGG COMPOUND:]
synonym: "heterocyclic compounds" RELATED [ChEBI:]
synonym: "heterocycle" RELATED [ChEBI:]
synonym: "compuesto heterociclico" RELATED [IUPAC:]
synonym: "compuestos heterociclicos" RELATED [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33596
name: inorganic heterocyclic compound
synonym: "inorganic heterocyclic compounds" RELATED [ChEBI:]
synonym: "inorganic heterocycle" RELATED [ChEBI:]
is_a: CHEBI:5686

[Term]
id: CHEBI:33119
name: borazine
def: "An inorganic heterocyclic compound that has formula B3H6N3." []
synonym: "1,3,5,2,4,6-triazatriborinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "borazine" EXACT [IUPAC:]
synonym: "s-triazaborane" RELATED [NIST Chemistry WebBook:]
synonym: "cyclotriborazane" RELATED [IUPAC:]
synonym: "borazole" RELATED [NIST Chemistry WebBook:]
synonym: "hexahydro-s-triazaborine" RELATED [NIST Chemistry WebBook:]
synonym: "B3H6N3" RELATED FORMULA [ChEBI:]
synonym: "B1NBNBN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596
is_a: CHEBI:33660

[Term]
id: CHEBI:33120
name: boroxin
def: "An inorganic heterocyclic compound that has formula B3H3O3." []
synonym: "cyclotriboroxane" RELATED [IUPAC:]
synonym: "1,3,5,2,4,6-trioxatriborinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "boroxine" RELATED [NIST Chemistry WebBook:]
synonym: "boroxin" EXACT [IUPAC:]
synonym: "B3H3O3" RELATED FORMULA [ChEBI:]
synonym: "B1OBOBO1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B3H3O3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BRTALTYTFFNPAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596
is_a: CHEBI:33660

[Term]
id: CHEBI:33121
name: borthiin
def: "An inorganic heterocyclic compound that has formula B3H3S3." []
synonym: "borthiin" EXACT [IUPAC:]
synonym: "cyclotriborathiane" RELATED [IUPAC:]
synonym: "1,3,5,2,4,6-trithiatriborinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "B3H3S3" RELATED FORMULA [ChEBI:]
synonym: "B1SBSBS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B3H3S3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAWNDAZMRNFQPY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596
is_a: CHEBI:33660

[Term]
id: CHEBI:33122
name: cyclodiborathiane
def: "An inorganic heterocyclic compound that has formula B2H2S2." []
synonym: "cyclodiborathiane" EXACT [IUPAC:]
synonym: "1,3,2,4-dithiadiboretane" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H2S2" RELATED FORMULA [ChEBI:]
synonym: "B1SBS1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B2H2S2/c1-3-2-4-1/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DEBWMFKKSSSTGC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596

[Term]
id: CHEBI:33111
name: apholate
def: "An inorganic heterocyclic compound that has formula C12H24N9P3." []
synonym: "1-aziridinylphosphonitrile trimer" RELATED [ChemIDplus:]
synonym: "2,2,4,4,6,6-hexakis(aziridin-1-yl)-1,3,5,2lambda(5),4lambda(5),6lambda(5)-triazatriphosphinine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,4,4,6,6-hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine" RELATED [ChemIDplus:]
synonym: "hexakis-(1-aziridinyl)phosphonitrile" RELATED [ChemIDplus:]
synonym: "Apholate" EXACT [ChemIDplus:]
synonym: "C12H24N9P3" RELATED FORMULA [ChEBI:]
synonym: "C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXZAWHSJYIECNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33596

[Term]
id: CHEBI:33670
name: heteromonocyclic compound
synonym: "heteromonocyclic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "heteromonocyclic compound" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:5686
is_a: CHEBI:33661

[Term]
id: CHEBI:33671
name: heteropolycyclic compound
synonym: "polyheterocyclic compounds" RELATED [ChEBI:]
synonym: "heteropolycyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:5686
is_a: CHEBI:33635

[Term]
id: CHEBI:36688
name: heterotricyclic compound
synonym: "heterotricyclic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterotricyclic compounds" RELATED [ChEBI:]
synonym: "heterotricyclic compound" EXACT [ChEBI:]
is_a: CHEBI:33671

[Term]
id: CHEBI:33672
name: heterobicyclic compound
def: "A bicyclic compound in which at least one of the rings contains at least one skeletal heteroatom." []
synonym: "heterobicyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33636
is_a: CHEBI:5686

[Term]
id: CHEBI:33597
name: homocyclic compound
def: "A cyclic compound having as ring members atoms of the same element only." []
synonym: "homocyclic compound" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyclic compounds" RELATED [IUPAC:]
synonym: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35295
name: homopolycyclic compound
synonym: "homopolycyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33635
is_a: CHEBI:33597

[Term]
id: CHEBI:36913
name: homomonocyclic compound
synonym: "homomonocyclic compounds" RELATED [ChEBI:]
synonym: "homomonocyclic compound" EXACT [ChEBI:]
is_a: CHEBI:33597

[Term]
id: CHEBI:33635
name: polycyclic compound
synonym: "polycyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35293
name: fused compound
synonym: "fused-ring polycyclic compound" RELATED [ChEBI:]
synonym: "fused-ring polycyclic compounds" RELATED [ChEBI:]
synonym: "polycyclic fused-ring compounds" RELATED [ChEBI:]
synonym: "fused polycyclic compounds" RELATED [ChEBI:]
synonym: "fused compounds" RELATED [ChEBI:]
is_a: CHEBI:33635

[Term]
id: CHEBI:33637
name: ortho-fused compound
def: "A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms." []
synonym: "ortho-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-fused compounds" RELATED [ChEBI:]
is_a: CHEBI:35293

[Term]
id: CHEBI:35427
name: ortho-fused polycyclic hydrocarbon
synonym: "ortho-fused polycyclic hydrocarbon" EXACT [ChEBI:]
synonym: "ortho-fused polycyclic hydrocarbons" RELATED [ChEBI:]
is_a: CHEBI:33637

[Term]
id: CHEBI:33639
name: ortho- and peri-fused compound
def: "A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms." []
synonym: "ortho- and peri-fused compounds" RELATED [ChEBI:]
synonym: "ortho- and peri-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35293

[Term]
id: CHEBI:33599
name: spiro compound
def: "A compound having one atom as the only common member of two rings." []
synonym: "spiro compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "spiro compound" EXACT IUPAC_NAME [IUPAC:]
synonym: "spiro-fused compounds" RELATED [IUPAC:]
synonym: "spirofused compounds" RELATED [ChEBI:]
is_a: CHEBI:33635

[Term]
id: CHEBI:37948
name: oxaspiro compound
is_a: CHEBI:33599

[Term]
id: CHEBI:59677
name: 5-carboxy-2',7'-dichlorofluorescein
def: "An oxaspiro compound that has formula C21H10Cl2O7." []
synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc12" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=JGZVUTYDEVUNMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948

[Term]
id: CHEBI:59678
name: 6-carboxy-2',7'-dichlorofluorescein
def: "An oxaspiro compound that has formula C21H10Cl2O7." []
synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)" RELATED InChI [ChEBI:]
synonym: "InChIKey=HLRKQIBTEHWNND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37948

[Term]
id: CHEBI:35990
name: bridged compound
def: "A polycyclic compound in which two rings have two or more atoms in common." []
synonym: "bridged compounds" RELATED [ChEBI:]
is_a: CHEBI:33635

[Term]
id: CHEBI:33640
name: polycyclic cage
def: "A polycyclic compound having the shape of a cage." []
synonym: "polycyclic cages" RELATED [ChEBI:]
synonym: "cage compound" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35990

[Term]
id: CHEBI:6824
name: hexamethylenetetramine
def: "A polycyclic cage that has formula C6H12N4." []
synonym: "hexamethylenetetramine" EXACT [NIST Chemistry WebBook:]
synonym: "hexamethylene tetramine" RELATED [ChemIDplus:]
synonym: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:]
synonym: "metenamina" RELATED INN [ChemIDplus:]
synonym: "hexamine" RELATED [ChemIDplus:]
synonym: "HMT" RELATED [NIST Chemistry WebBook:]
synonym: "hexaminum" RELATED [ChemIDplus:]
synonym: "Uritone" RELATED BRAND_NAME [ChemIDplus:]
synonym: "methenamine" RELATED INN [ChemIDplus:]
synonym: "hexamethylenamine" RELATED [ChemIDplus:]
synonym: "Hexamethylentetramin" RELATED [NIST Chemistry WebBook:]
synonym: "Urotropin" RELATED BRAND_NAME [ChemIDplus:]
synonym: "HMTA" RELATED [NIST Chemistry WebBook:]
synonym: "methenaminum" RELATED INN [ChemIDplus:]
synonym: "hexamethylentetraminum" RELATED [ChemIDplus:]
synonym: "methenamine" RELATED INN [ChEBI:]
synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N4" RELATED FORMULA [KEGG DRUG:]
synonym: "C1N2CN3CN1CN(C2)C3" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VKYKSIONXSXAKP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33640

[Term]
id: CHEBI:51117
name: nanocage
def: "A hollow nanoparticle." []
synonym: "nanocages" RELATED [ChEBI:]
is_a: CHEBI:50803
is_a: CHEBI:33640

[Term]
id: CHEBI:59937
name: oligofluorene
def: "A compound containing a small number of fluorene units." []
synonym: "oligofluorenes" RELATED [ChEBI:]
is_a: CHEBI:33635

[Term]
id: CHEBI:59939
name: trifluorene
def: "An oligofluorene containing three fluorene units." []
synonym: "trifluorenes" RELATED [ChEBI:]
is_a: CHEBI:59937

[Term]
id: CHEBI:59940
name: 9',9'-bis\{4-[bis(2-hydroxyethyl)amino]phenyl\}-9,9,9'',9''-tetrahexyl-9H,9'H,9''H-2,2':7',2''-terfluorene
def: "An amphipholic trifluorene having hexyl and N,N-bis(2-hydroxyethyl)aminophenyl side-chains." []
synonym: "2,2',2'',2'''-[(9,9,9'',9''-tetrahexyl-9H,9'H,9''H-[2,2':7',2''-terfluorene]-9',9'-diyl)bis(benzene-4,1-diylnitrilo)]tetraethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C83H100N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C83H100N2O4/c1-5-9-13-21-45-81(46-22-14-10-6-2)75-27-19-17-25-69(75)71-41-29-61(57-77(71)81)63-31-43-73-74-44-32-64(62-30-42-72-70-26-18-20-28-76(70)82(78(72)58-62,47-23-15-11-7-3)48-24-16-12-8-4)60-80(74)83(79(73)59-63,65-33-37-67(38-34-65)84(49-53-86)50-54-87)66-35-39-68(40-36-66)85(51-55-88)52-56-89/h17-20,25-44,57-60,86-89H,5-16,21-24,45-56H2,1-4H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=VTDYAXACNRTVEN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59939

[Term]
id: CHEBI:33655
name: aromatic compound
def: "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character." []
synonym: "aromatics" RELATED [ChEBI:]
synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatische Verbindungen" RELATED [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33660
name: inorganic aromatic compound
synonym: "inorganic aromatic compound" EXACT [ChEBI:]
synonym: "inorganic aromatic compounds" RELATED [ChEBI:]
is_a: CHEBI:33655

[Term]
id: CHEBI:38346
name: trioxidotritantalate(1-)
def: "A metal-oxygen cluster that has formula O3Ta3." []
synonym: "[Ta3O3](-)" RELATED [ChEBI:]
synonym: "Ta3O3(-)" RELATED [IUPAC:]
synonym: "tri-mu-oxido-triangulo-tritantalate(3Ta--Ta)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3Ta3" RELATED FORMULA [ChEBI:]
synonym: "O1[Ta]23O[Ta-]22O[Ta]132" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3O.3Ta/q;;;;;-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NZMLDFQIYMVYFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33660
is_a: CHEBI:37896

[Term]
id: CHEBI:51197
name: calixaromatic
def: "A macrocycle composed of aromatic groups." []
synonym: "calixaromatics" RELATED [ChEBI:]
is_a: CHEBI:33655
is_a: CHEBI:51026

[Term]
id: CHEBI:51387
name: calix(hetero)arene
def: "A calixaromatic compound composed of heteroarylene groups." []
synonym: "calix(hetero)arenes" RELATED [ChEBI:]
synonym: "calixheteroarenes" RELATED [ChEBI:]
synonym: "calixheteroarene" RELATED [ChEBI:]
is_a: CHEBI:51197

[Term]
id: CHEBI:51389
name: calixpyrroles
def: "Compounds containing a calixpyrrole skeleton." []
is_a: CHEBI:51387

[Term]
id: CHEBI:51392
name: substituted calixpyrrole
synonym: "substituted calixpyrroles" RELATED [ChEBI:]
is_a: CHEBI:51389

[Term]
id: CHEBI:51405
name: calixfurans
def: "Compounds containing a calixfuran skeleton." []
is_a: CHEBI:51387

[Term]
id: CHEBI:51408
name: substituted calixfuran
synonym: "substituted calixfurans" RELATED [ChEBI:]
is_a: CHEBI:51405

[Term]
id: CHEBI:53293
name: heterocalixaromatic
def: "A heteroatom-bridged calix(hetero)arene." []
synonym: "heterocalixaromatics" RELATED [ChEBI:]
is_a: CHEBI:51197

[Term]
id: CHEBI:53327
name: tetraoxacalix[2]arene[2]triazine
def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by ether linkages." []
synonym: "2,8,14,20-tetraoxa-4,6,16,18,26,28-hexaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H10N6O4" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H10N6O4/c1-3-11-7-12(4-1)26-16-20-10-22-18(24-16)28-14-6-2-5-13(8-14)27-17-21-9-19-15(23-17)25-11/h1-10H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BWFPWKRFDNNZMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53293

[Term]
id: CHEBI:53328
name: tetraazacalix[2]arene[2]triazine
def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by amine linkages." []
synonym: "2,4,6,8,14,16,18,20,26,28-decaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H14N10" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C18H14N10/c1-3-11-7-12(4-1)24-16-20-10-22-18(28-16)26-14-6-2-5-13(8-14)25-17-21-9-19-15(23-11)27-17/h1-10H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)" RELATED InChI [ChEBI:]
synonym: "InChIKey=IZWDTMBBHLIZHQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53293

[Term]
id: CHEBI:33656
name: antiaromatic compound
def: "A compound that contain 4n (n =/= 0) pi-electrons in a cyclic planar, or nearly planar, system of alternating single and double bonds." []
synonym: "anti-aromatic compound" RELATED [ChEBI:]
synonym: "antiaromatische Verbindungen" RELATED [ChEBI:]
synonym: "antiaromatic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33661
name: monocyclic compound
synonym: "monocyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35568
name: mancude ring
def: "A ring having (formally) the maximum number of noncumulative double bonds." []
synonym: "mancude rings" RELATED [ChEBI:]
synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC:]
synonym: "mancunide-ring systems" RELATED [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35574
name: inorganic mancude parent
synonym: "inorganic mancude-ring parents" RELATED [ChEBI:]
synonym: "inorganic mancude parents" RELATED [ChEBI:]
is_a: CHEBI:35568

[Term]
id: CHEBI:36820
name: ring assembly
def: "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved." []
synonym: "ring assemblies" EXACT IUPAC_NAME [IUPAC:]
synonym: "ring assembly" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:36822
name: 1,1'-bi(cyclopentylidene)
def: "A ring assembly that has formula C10H16." []
synonym: "1,1'-bi(cyclopentylidene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(1,1')-bicyclopentylidene" RELATED [ChEBI:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(C1)=C1CCCC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=AFQHVWWURXWNGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820

[Term]
id: CHEBI:48520
name: xaliproden
def: "A ring assembly that has formula C24H22F3N." []
synonym: "xaliproden" RELATED INN [ChemIDplus:]
synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine" RELATED [ChemIDplus:]
synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine" RELATED [ChemIDplus:]
synonym: "1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H22F3N" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=WJJYZXPHLSLMGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820

[Term]
id: CHEBI:31530
name: edaravone
def: "A ring assembly that has formula C10H10N2O." []
synonym: "5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Edaravone" EXACT [KEGG COMPOUND:]
synonym: "Radicut" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "phenylmethylpyrazolone" RELATED [ChemIDplus:]
synonym: "methylphenylpyrazolone" RELATED [ChemIDplus:]
synonym: "norphenazone" RELATED [ChemIDplus:]
synonym: "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:]
synonym: "3-methyl-1-phenyl-2-pyrazolin-5-one" RELATED [ChemIDplus:]
synonym: "developer Z" RELATED [ChemIDplus:]
synonym: "1-phenyl-3-methyl-5-oxo-2-pyrazoline" RELATED [ChemIDplus:]
synonym: "3-methyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:]
synonym: "C.I. developer 1" RELATED [ChemIDplus:]
synonym: "phenyl methyl pyrazolone" RELATED [ChemIDplus:]
synonym: "3-methyl-1-phenylpyrazol-5-one" RELATED [NIST Chemistry WebBook:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=NN(C(=O)C1)c1ccccc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QELUYTUMUWHWMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820

[Term]
id: CHEBI:50077
name: terthiophene
is_a: CHEBI:36820

[Term]
id: CHEBI:10335
name: 2,2':5',2''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "alpha-Terthienyl" RELATED [KEGG COMPOUND:]
synonym: "2,2',5',2''-terthienyl" RELATED [ChemIDplus:]
synonym: "Terthiophene" RELATED [KEGG COMPOUND:]
synonym: "2,2':5',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-terthiophene" RELATED [ChemIDplus:]
synonym: "C12H8S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1csc(c1)-c1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KXSFECAJUBPPFE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50078
name: 3,2':5',3''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "3,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1cc(cs1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQKJYJOKTGKIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50079
name: 2,2':3',2''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "2,2':3',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1ccsc1-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SBVKMIQOXJYJIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50080
name: 3,2':3',3''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "3,2':3',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1cc(cs1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NVKLSOLRWOMZLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50082
name: 2,2':5',3''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "2,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=AYFTWZXEBAYLHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50083
name: 3,2':4',3''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "3,2':4',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1cc(cs1)-c1csc(c1)-c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FMXXRLKHSAFAQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50085
name: 2,3':2',3''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "2,3':2',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VCVOIRBUZJKYOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50089
name: 2,3':4',2''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "2,3':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1cscc1-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=XMTNPHVYRJHQFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50090
name: 2,2':4',2''-terthiophene
def: "A terthiophene that has formula C12H8S3." []
synonym: "2,2':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S3" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNAIRPZIPJONCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50077

[Term]
id: CHEBI:50867
name: ciprofibrate
def: "A ring assembly that has formula C13H14Cl2O3." []
synonym: "ciprofibrato" RELATED INN [ChemIDplus:]
synonym: "ciprofibrate" RELATED INN [KEGG DRUG:]
synonym: "2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciprofibratum" RELATED INN [ChemIDplus:]
synonym: "C13H14Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI:]
synonym: "InChIKey=KPSRODZRAIWAKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:36820

[Term]
id: CHEBI:51995
name: fulvalenes
def: "The hydrocarbon fulvalene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvalene skeleton by a heteroatom)." []
synonym: "fulvalenos" RELATED [IUPAC:]
synonym: "fulvalenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36820

[Term]
id: CHEBI:51997
name: 2,2'-biimidazole
def: "A fulvalene that has formula C6H4N4." []
synonym: "2,2'-biimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N4" RELATED FORMULA [ChEBI:]
synonym: "C1=NC(N=C1)=C1N=CC=N1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HVEHTNLSYGZELD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:51995

[Term]
id: CHEBI:59721
name: terpyridines
def: "Compounds containing three linked pyridine rings." []
is_a: CHEBI:36820

[Term]
id: CHEBI:245199
name: 2,2':6',2''-terpyridine
def: "A tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings." []
synonym: "Tripyridine" RELATED [ChemIDplus:]
synonym: "2,2',2''-Terpyridyl" RELATED [ChemIDplus:]
synonym: "2,6-Bis(2-pyridyl)pyridine" RELATED [ChemIDplus:]
synonym: "alpha,alpha',alpha''-Tripyridyl" RELATED [NIST Chemistry WebBook:]
synonym: "2,2',2''-Tripyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2,2':6',2''-terpyridine" EXACT [IUPAC:]
synonym: "2,2',2''-Terpyridine" RELATED [ChemIDplus:]
synonym: "alpha,alpha',alpha''-Terpyridine" RELATED [NIST Chemistry WebBook:]
synonym: "2,2',2''-Tripyridyl" RELATED [ChemIDplus:]
synonym: "1(2),2(2):2(6),3(2)-terpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "terpy" RELATED [IUPAC:]
synonym: "Tripyridyl" RELATED [ChemIDplus:]
synonym: "2,6-di(pyridin-2-yl)pyridine" RELATED [ChEMBL:]
synonym: "[2,2';6',2'']Terpyridine" RELATED [ChEMBL:]
synonym: "C15H11N3" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(nc1)-c1cccc(n1)-c1ccccn1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DRGAZIDRYFYHIJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59721

[Term]
id: CHEBI:244752
name: 4'-phenyl-2,2':6',3''-terpyridine
def: "2,2':6',3''-Terpyridine carrying a phenyl substituent at the 4-position of the central pyridine ring." []
synonym: "2(4)-phenyl-1(2),2(2):2(6),3(3)-terpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H15N3" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GJYNLUDMTSJFDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:59721

[Term]
id: CHEBI:33636
name: bicyclic compound
def: "A molecule that features two fused rings." []
synonym: "bicyclic compounds" RELATED [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33839
name: macromolecule
def: "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." []
synonym: "polymer molecule" RELATED [IUPAC:]
synonym: "polymers" RELATED [ChEBI:]
synonym: "polymer" RELATED [ChEBI:]
synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC:]
synonym: "macromolecules" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:37997
name: homopolymer macromolecule
def: "A macromolecule derived from one species of (real, implicit or hypothetical) monomer." []
synonym: "homopolymer molecule" RELATED [ChEBI:]
synonym: "homopolymer molecules" RELATED [ChEBI:]
synonym: "homopolymer" EXACT IUPAC_NAME [IUPAC:]
synonym: "homopolymers" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:17246
name: poly(vinyl alcohol) macromolecule
alt_id: CHEBI:8328
alt_id: CHEBI:26209
alt_id: CHEBI:14866
synonym: "poly(vinyl alcohol)" RELATED [IUPAC:]
synonym: "poly(1-hydroxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinyl alcohol)" RELATED [ChEBI:]
synonym: "PVA" RELATED [KEGG COMPOUND:]
synonym: "Polyvinyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "polyvinyl alcohol" RELATED [UniProt:]
synonym: "(C2H4O)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:37997
is_a: CHEBI:53242

[Term]
id: CHEBI:60030
name: poly(vinyl alcohol) polymer
def: "Poly(vinyl alcohol) polymer is a homopolymer, which is composed of poly(vinyl alcohol) macromolecules." []
synonym: "Polyvinylalkohol" RELATED [ChEBI:]
synonym: "poly(vinyl alcohol)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60034

[Term]
id: CHEBI:16571
name: oxidized polyvinyl alcohol
alt_id: CHEBI:7842
alt_id: CHEBI:25748
alt_id: CHEBI:14723
is_a: CHEBI:17246

[Term]
id: CHEBI:53222
name: polythiophene macromolecule
def: "Macromolecules composed of thiophene or substituted thiophene units." []
synonym: "polythiophene" RELATED [ChEBI:]
synonym: "Polythiophene" RELATED [ChemIDplus:]
synonym: "Thiophene, homopolymer" RELATED [ChemIDplus:]
synonym: "polythiophenes" RELATED [ChEBI:]
synonym: "poly(thiophene)s" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53228
name: poly(3,4-ethylenedioxythiophene) macromolecule
def: "A macromolecule composed of repeating 3,4-ethylenedioxythiophenyl units." []
synonym: "PEDOT" RELATED [SUBMITTER:]
synonym: "PDT" RELATED [SUBMITTER:]
synonym: "poly(ethylenedioxythiophene)" RELATED [SUBMITTER:]
synonym: "poly(3,4-ethylenedioxythiophene)" RELATED [ChEBI:]
synonym: "polyethylenedioxythiophene" RELATED [SUBMITTER:]
synonym: "(C7H7O2S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222

[Term]
id: CHEBI:60622
name: poly(3,4-ethylenedioxythiophene) polymer
def: "A polythiophene polymer, composed of poly(3,4-ethylenedioxythiophene) macromolecules." []
synonym: "PDT" RELATED [ChEBI:]
synonym: "poly(ethylenedioxythiophene)" RELATED [ChEBI:]
synonym: "poly(3,4-ethylenedioxythiophene)" RELATED [ChEBI:]
synonym: "polyethylenedioxythiophene" RELATED [ChEBI:]
synonym: "PEDOT" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:53297
name: poly(alkoxythiophene) macromolecule
def: "A macromolecule composed of repeating alkoxythiophene units." []
synonym: "poly(alkoxythiophene)" RELATED [ChEBI:]
synonym: "poly(alkoxy thiophene)" RELATED [SUBMITTER:]
synonym: "alkoxy-substituted polythiophenes" RELATED [SUBMITTER:]
synonym: "poly(alkoxythiophene)" RELATED [SUBMITTER:]
synonym: "poly(alkoxy thiophene)s" RELATED [SUBMITTER:]
synonym: "polyalkoxythiophenes" RELATED [ChEBI:]
synonym: "poly-alkoxy-thiophenes" RELATED [SUBMITTER:]
synonym: "poly(alkoxythiophene)s" RELATED [SUBMITTER:]
is_a: CHEBI:53222

[Term]
id: CHEBI:53302
name: poly(3-alkoxythiophene) macromolecule
def: "A macromolecule composed of repeating 3-alkoxythiophene units." []
synonym: "poly(3-alkoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-alkoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3-alkoxythiophene)s" RELATED [SUBMITTER:]
synonym: "(C4HOSR)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53297

[Term]
id: CHEBI:53303
name: poly(3-ethoxythiophene) macromolecule
def: "A macromolecule composed of repeating 3-ethoxythiophene units." []
synonym: "poly(3-ethoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-ethoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3-ethoxy thiophene)" RELATED [SUBMITTER:]
synonym: "(C6H6OS)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53302

[Term]
id: CHEBI:60682
name: poly(3-ethoxythiophene) polymer
def: "A poly(3-alkoxythiophene) polymer, composed of poly(3-ethoxythiophene) macromolecules." []
synonym: "poly(3-ethoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-ethoxy thiophene)" RELATED [ChEBI:]
is_a: CHEBI:60680

[Term]
id: CHEBI:53304
name: poly(3-methoxythiophene) macromolecule
def: "A macromolecule composed of repeating 3-methoxythiophene units." []
synonym: "poly(3-methoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-methoxy thiophene)" RELATED [SUBMITTER:]
synonym: "poly(3-methoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H4OS)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53302

[Term]
id: CHEBI:60681
name: poly(3-methoxythiophene) polymer
def: "A poly(3-alkoxythiophene) polymer, composed of poly(3-methoxythiophene) macromolecules." []
synonym: "poly(3-methoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-methoxy thiophene)" RELATED [ChEBI:]
is_a: CHEBI:60680

[Term]
id: CHEBI:60680
name: poly(3-alkoxythiophene)polymer
def: "A poly(alkoxythiophene) polymer, composed of poly(3-alkoxythiophene) macromolecules." []
synonym: "poly(3-alkoxythiophene)" RELATED [ChEBI:]
synonym: "poly(3-alkoxythiophene)s" RELATED [ChEBI:]
is_a: CHEBI:60678

[Term]
id: CHEBI:60678
name: poly(alkoxythiophene) polymer
def: "A polythiophene polymer, composed of poly(alkoxythiophene) macromolecules." []
synonym: "poly(alkoxy thiophene)" RELATED [ChEBI:]
synonym: "poly(alkoxythiophene)" RELATED [ChEBI:]
synonym: "poly(alkoxy thiophene)s" RELATED [ChEBI:]
synonym: "poly(alkoxythiophene)s" RELATED [ChEBI:]
synonym: "polyalkoxythiophenes" RELATED [ChEBI:]
synonym: "poly-alkoxy-thiophenes" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:53322
name: poly(2,2'-bithiophene-5,5'-diyl) macromolecule
def: "A macromolecule composed of 2,2'-bithiophene units linked at the 5- and 5'-postions." []
synonym: "poly(bithiophene)" RELATED [ChEBI:]
synonym: "poly(2,2'-bithiophene-5,5'-diyl)" RELATED [ChEBI:]
synonym: "PBT" RELATED [SUBMITTER:]
synonym: "poly(2,2'-bithiene-5,5'-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PBTh" RELATED [SUBMITTER:]
synonym: "polybithiophene" RELATED [SUBMITTER:]
synonym: "(C8H4S2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222

[Term]
id: CHEBI:60667
name: poly(2,2'-bithiophene-5,5'-diyl) polymer
def: "A polythiophene polymer, composed of poly(2,2'-bithiophene-5,5'-diyl) macromolecules." []
synonym: "poly(bithiophene)" RELATED [ChEBI:]
synonym: "poly(2,2'-bithiophene-5,5'-diyl)" RELATED [ChEBI:]
synonym: "polybithiophene" RELATED [ChEBI:]
synonym: "PBTh" RELATED [ChEBI:]
synonym: "PBT" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:53602
name: poly(2,5-thiophene) macromolecule
def: "A macromolecule composed of repeating thiophene or substituted thiophene units linked at the 2-and 5-positions." []
synonym: "poly(2,5-thiophene)s" RELATED [ChEBI:]
synonym: "poly(2,5-thiophene)" RELATED [ChEBI:]
is_a: CHEBI:53222

[Term]
id: CHEBI:53229
name: poly(thiophene-2,5-diyl) macromolecule
def: "A macromolecule composed of repeating thiophenyl units connected at the 2- and 5-positions." []
synonym: "poly(thiophene-2,5-diyl)" RELATED [ChEBI:]
synonym: "poly(thiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(thiophene)" RELATED [SUBMITTER:]
synonym: "polythiophene" RELATED [SUBMITTER:]
synonym: "C4H2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53602

[Term]
id: CHEBI:60620
name: poly(thiophene-2,5-diyl) polymer
def: "A poly(2,5-thiophene) polymer composed of poly(thiophene-2,5-diyl) macromolecules." []
synonym: "polythiophene" RELATED [ChEBI:]
synonym: "poly(thiophene)" RELATED [ChEBI:]
is_a: CHEBI:60618

[Term]
id: CHEBI:53386
name: poly(3-hexylthiophene-2,5-diyl) macromolecule
def: "A macromolecule composed of repeating 3-hexylthiophene units." []
synonym: "poly-3-hexylthiophene" RELATED [SUBMITTER:]
synonym: "P3HT" RELATED [SUBMITTER:]
synonym: "poly(3-hexylthiophene)" RELATED [SUBMITTER:]
synonym: "poly(3-hexylthiene-2,5-diyl)" RELATED [ChEBI:]
synonym: "poly(3-hexyl thiophene)" RELATED [SUBMITTER:]
synonym: "poly(3-hexylthiophene-2,5-diyl)" RELATED [ChEBI:]
synonym: "(C10H14S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53602

[Term]
id: CHEBI:60619
name: poly(3-hexylthiophene-2,5-diyl) polymer
def: "A poly(2,5-thiophene) polymer, composed of poly(3-hexylthiophene-2,5-diyl) macromolecules." []
synonym: "poly(3-hexylthiophene)" RELATED [ChEBI:]
synonym: "poly-3-hexylthiophene" RELATED [ChEBI:]
synonym: "poly(3-hexylthiophene-2,5-diyl)" RELATED [ChEBI:]
synonym: "P3HT" RELATED [ChEBI:]
synonym: "poly(3-hexyl thiophene)" RELATED [ChEBI:]
is_a: CHEBI:60618

[Term]
id: CHEBI:60618
name: poly(2,5-thiophene) polymer
def: "A polythiophene polymer, composed of poly(2,5-thiophene) macromolecules." []
synonym: "poly(2,5-thiophene)s" RELATED [ChEBI:]
synonym: "poly(2,5-thiophene)" RELATED [ChEBI:]
is_a: CHEBI:60616

[Term]
id: CHEBI:60616
name: polythiophene polymer
def: "A homopolymer, composed of polythiophene macromolecules." []
synonym: "polythiophene" RELATED [ChEBI:]
synonym: "Thiophene, homopolymer" RELATED [ChEBI:]
synonym: "poly(thiophene)s" RELATED [ChEBI:]
synonym: "Polythiophene" RELATED [ChEBI:]
synonym: "polythiophenes" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53225
name: poly(alkylene) macromolecule
def: "A macromolecule composed of repeating alkane or substituted alkane units." []
synonym: "poly(alkylene)" RELATED [ChEBI:]
synonym: "poly(alkylene)s" RELATED [SUBMITTER:]
synonym: "polyalkylenes" RELATED [SUBMITTER:]
synonym: "polyolefin" RELATED [SUBMITTER:]
synonym: "polyalkylene" RELATED [SUBMITTER:]
synonym: "polyolefins" RELATED [SUBMITTER:]
synonym: "poly(alkene)" RELATED [SUBMITTER:]
synonym: "poly(alkene)s" RELATED [SUBMITTER:]
synonym: "poly(olefin)" RELATED [SUBMITTER:]
synonym: "polyalkene" RELATED [SUBMITTER:]
synonym: "polyalkenes" RELATED [SUBMITTER:]
synonym: "poly(olefin)s" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53226
name: polyethylene macromolecule
def: "A macromolecule composed of ethane or substituted ethane units." []
synonym: "poly(ethene)s" RELATED [SUBMITTER:]
synonym: "polyethylene" RELATED [ChEBI:]
synonym: "polyethenes" RELATED [SUBMITTER:]
synonym: "polyethylenes" RELATED [ChEBI:]
synonym: "poly(ethylene)s" RELATED [SUBMITTER:]
is_a: CHEBI:53225

[Term]
id: CHEBI:53227
name: poly(ethylene)
def: "A polymer composed of ethane units." []
synonym: "poly(ethene)" RELATED [SUBMITTER:]
synonym: "Polyethylene" RELATED [ChemIDplus:]
synonym: "polyethene" RELATED [SUBMITTER:]
synonym: "polythene" RELATED [SUBMITTER:]
synonym: "polyethylene" RELATED [SUBMITTER:]
synonym: "(C2H4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53240
name: poly(alpha-alkylene)
def: "A polymer generated by polymerisation of an alpha-alkene (an alkene where the C=C starts at the alpha-carbon atom)." []
synonym: "poly(alpha-olefin)s" RELATED [SUBMITTER:]
synonym: "poly-alpha-olefin" RELATED [SUBMITTER:]
synonym: "poly-alpha-alkene" RELATED [SUBMITTER:]
synonym: "PAO" RELATED [SUBMITTER:]
synonym: "poly-alpha-olefin" RELATED [ChEBI:]
synonym: "poly-alpha-alkenes" RELATED [SUBMITTER:]
synonym: "poly-alpha-alkene" RELATED [ChEBI:]
synonym: "poly-alpha-olefins" RELATED [SUBMITTER:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53241
name: poly(perylene bisimide acrylate) macromolecule
def: "A macromolecule composed of repeating perylene bismide acrylate units." []
synonym: "PPerAcr" RELATED [SUBMITTER:]
synonym: "poly{1-[({11-[1,3,8,10-tetraoxo-9-(pentadecan-8-yl)-3,8,9,10-tetrahydroisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinolin-2(1H)-yl]undecyl}oxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(perylene bisimide acrylate)" RELATED [ChEBI:]
synonym: "(C53H64N2O6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53226
is_a: CHEBI:51134

[Term]
id: CHEBI:61359
name: poly(perylene bisimide acrylate) polymer
def: "An acrylic polymer, composed of poly(perylene bisimide acrylate) macromolecules." []
synonym: "PPerAcr" RELATED [ChEBI:]
synonym: "poly(perylene bisimide acrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:53242
name: vinyl polymer macromolecule
def: "A macromolecule composed of repeating -CHR-CH2- units." []
synonym: "vinyl polymer" RELATED [ChEBI:]
synonym: "vinyl polymers" RELATED [SUBMITTER:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53248
name: poly(vinylpyrrolidone)
def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-oxopyrrolidin-1-yl group." []
synonym: "polyvinylpyrrolidone" RELATED [SUBMITTER:]
synonym: "1-Ethenyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:]
synonym: "Poly(N-vinylbutyrolactam)" RELATED [ChemIDplus:]
synonym: "Vinylpyrrolidinone polymer" RELATED [ChemIDplus:]
synonym: "Poly(N-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:]
synonym: "Poly(1-vinylpyrrolidinone)" RELATED [ChemIDplus:]
synonym: "Crospovidonum" RELATED INN [ChemIDplus:]
synonym: "N-Vinylpyrrolidinone polymer" RELATED [ChemIDplus:]
synonym: "N-Vinylpyrrolidone polymer" RELATED [ChemIDplus:]
synonym: "Poly(N-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:]
synonym: "Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)" RELATED [ChemIDplus:]
synonym: "Polyvidonum" RELATED INN [ChemIDplus:]
synonym: "Vinylpyrrolidone polymer" RELATED [ChemIDplus:]
synonym: "PVPON" RELATED [SUBMITTER:]
synonym: "N-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:]
synonym: "poly[1-(2-oxopyrrolidin-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-vinylpyrrolidone)" RELATED [SUBMITTER:]
synonym: "poly(N-vinyl pyrrolidone)" RELATED [SUBMITTER:]
synonym: "1-Ethenyl-2-pyrrolidinone polymers" RELATED [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidinone polymer" RELATED [ChemIDplus:]
synonym: "N-Vinylbutyrolactam polymer" RELATED [ChemIDplus:]
synonym: "Poly-N-vinyl pyrrolidone" RELATED [ChemIDplus:]
synonym: "Polyvinylpyrrolidone" RELATED [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidinone) homopolymer" RELATED [ChemIDplus:]
synonym: "Polividona" RELATED INN [ChemIDplus:]
synonym: "Poly(N-vinylpyrrolidinone)" RELATED [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:]
synonym: "poly(vinylpyrrolidone)" EXACT [SUBMITTER:]
synonym: "Povidone" RELATED INN [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:]
synonym: "Polividone" RELATED [ChemIDplus:]
synonym: "Poly(1-ethenyl-2-pyrrolidinone)" RELATED [ChemIDplus:]
synonym: "(C6H9NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53243
name: poly(vinyl chloride)
def: "A polymer composed of repeating chloroethyl units." []
synonym: "Chloroethylene polymer" RELATED [ChemIDplus:]
synonym: "PVC" RELATED [SUBMITTER:]
synonym: "Chloroethylene homopolymerise" RELATED [ChemIDplus:]
synonym: "Poly(vinyl chloride)" EXACT [ChemIDplus:]
synonym: "poly(vinylchloride)" RELATED [SUBMITTER:]
synonym: "Polyvinyl chloride" RELATED [ChemIDplus:]
synonym: "polyvinyl chloride" RELATED [SUBMITTER:]
synonym: "poly(1-chloroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethene homopolymer" RELATED [ChemIDplus:]
synonym: "Chlorethene homopolymer" RELATED [NIST Chemistry WebBook:]
synonym: "(C2H3Cl)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53244
name: poly(vinyl fluoride)
def: "A polymer composed of repeating fluoroethyl units." []
synonym: "Polyvinyl fluoride" RELATED [ChemIDplus:]
synonym: "polyvinylfluoride" RELATED [SUBMITTER:]
synonym: "poly(vinyfluoride)" RELATED [SUBMITTER:]
synonym: "poly(1-fluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PVF" RELATED [SUBMITTER:]
synonym: "(C2H3F)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53245
name: poly(vinylpyridine)
def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a pyridyl group." []
synonym: "poly(vinylpyridine)s" RELATED [ChEBI:]
synonym: "poly(vinyl pyridine)s" RELATED [SUBMITTER:]
synonym: "Poly(vinylpyridine)" EXACT [ChemIDplus:]
synonym: "poly(vinylpyridine)" EXACT [ChemIDplus:]
synonym: "PVP" RELATED [SUBMITTER:]
synonym: "PVPs" RELATED [SUBMITTER:]
synonym: "polyvinylpyridines" RELATED [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53246
name: poly(2-vinylpyridine)
def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-pyridyl group." []
synonym: "P2VP" RELATED [SUBMITTER:]
synonym: "Poly(2-vinylpyridine)" EXACT [ChemIDplus:]
synonym: "2-Ethenylpyridine homopolymer" RELATED [ChemIDplus:]
synonym: "2-Vinylpyridine homopolymer" RELATED [ChemIDplus:]
synonym: "poly[1-(pyridin-2-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53245

[Term]
id: CHEBI:53247
name: poly(4-vinylpyridine)
def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 4-pyridyl group." []
synonym: "Poly(4-vinylpyridine)" EXACT [ChemIDplus:]
synonym: "4-Ethenylpyridine, homopolymer" RELATED [ChemIDplus:]
synonym: "poly[1-(pyridin-4-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Vinylpyridine homopolymer" RELATED [ChemIDplus:]
synonym: "P4VP" RELATED [SUBMITTER:]
synonym: "poly(4-vinylpyridine)" EXACT [SUBMITTER:]
synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53245

[Term]
id: CHEBI:53270
name: polystyrene macromolecule
def: "Macromolecules composed of repeating substituted or unsubstituted ethylbenzene units." []
synonym: "poly(styrene)s" RELATED [SUBMITTER:]
synonym: "polystyrenes" RELATED [ChEBI:]
synonym: "styrene polymer" RELATED [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53276
name: poly(styrene)
def: "A polymer composed of repeating ethyl benzene groups." []
synonym: "polystyrene" RELATED [SUBMITTER:]
synonym: "Ethenylbenzene homopolymer" RELATED [ChemIDplus:]
synonym: "Styrene polymer" RELATED [ChemIDplus:]
synonym: "PS" RELATED [SUBMITTER:]
synonym: "Vinylbenzene polymer" RELATED [NIST Chemistry WebBook:]
synonym: "Polystyrene" RELATED [ChemIDplus:]
synonym: "poly(1-phenylethane-1,2-diyl)" RELATED [SUBMITTER:]
synonym: "poly(1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Styrofoam" RELATED [ChemIDplus:]
synonym: "Styrene, homopolymer" RELATED [ChemIDplus:]
synonym: "(C8H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270

[Term]
id: CHEBI:53396
name: poly(methylstyrene)
def: "A polymer composed of repeating methyl substituted ethylbenzene units (the methyl group may be on either the chain or the benzene ring)." []
synonym: "PMSs" RELATED [SUBMITTER:]
synonym: "poly(methylstyrene)s" RELATED [SUBMITTER:]
synonym: "PMS" RELATED [SUBMITTER:]
synonym: "polymethylstyrene" RELATED [SUBMITTER:]
synonym: "polymethylstyrenes" RELATED [SUBMITTER:]
is_a: CHEBI:53270

[Term]
id: CHEBI:53397
name: poly(4-methylstyrene)
def: "A polymer composed of repeating 1-ethyl-4-methylbenzene units." []
synonym: "poly(p-methyl styrene)" RELATED [SUBMITTER:]
synonym: "poly[1-(4-methylphenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-methylstyrene)" RELATED [SUBMITTER:]
synonym: "poly(1-methyl-4-ethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(4-methyl styrene)" RELATED [SUBMITTER:]
synonym: "(C9H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53396

[Term]
id: CHEBI:53430
name: poly(alpha-methylstyrene)
def: "A polymer composed of repeating isopropylbenzene units." []
synonym: "poly(1-methyl-1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMS" RELATED [SUBMITTER:]
synonym: "PAMS" RELATED [SUBMITTER:]
synonym: "poly(alpha-methyl styrene)" RELATED [SUBMITTER:]
synonym: "(C9H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53396

[Term]
id: CHEBI:53447
name: poly(beta-methylstyrene)
def: "A polymer composed of repeating propylbenzene units." []
synonym: "poly(1-methyl-2-phenylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(beta-methyl styrene)" RELATED [SUBMITTER:]
synonym: "(C9H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53396

[Term]
id: CHEBI:53563
name: poly(4-iodostyrene)
def: "A polymer composed of repeating 1-(4-iodophenyl)ethylene units." []
synonym: "poly[1-(4-iodophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-iodostyrene)" RELATED [SUBMITTER:]
synonym: "poly(1-iodo-4-vinylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H7I)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270

[Term]
id: CHEBI:61642
name: polystyrene polymer
is_a: CHEBI:61614

[Term]
id: CHEBI:53285
name: poly(vinyl benzoate)
def: "A polymer composed of repeating ethylbenzoate units." []
synonym: "poly[1-(benzoyloxy)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyvinylbenzoate" RELATED [SUBMITTER:]
synonym: "PVB" RELATED [SUBMITTER:]
synonym: "polyvinyl benzoate" RELATED [SUBMITTER:]
synonym: "(C9H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:32028
name: poly(vinyl acetate)
def: "A polymer composed of repeating acetoxyethylene units." []
synonym: "Ethenyl acetate homopolymer" RELATED [ChemIDplus:]
synonym: "poly(1-acetoxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinyl acetate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinyl acetate polymer" RELATED [ChemIDplus:]
synonym: "Polyvinyl acetate" RELATED [KEGG COMPOUND:]
synonym: "PVAc" RELATED [ChEBI:]
synonym: "Poly(vinylacetate)" RELATED [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53295
name: poly(vinyltriphenylamine)
def: "A polymer composed of repeating 4-ethyl triphenylamine groups." []
synonym: "poly(vinyl triphenylamine)" RELATED [SUBMITTER:]
synonym: "PvTPA" RELATED [SUBMITTER:]
synonym: "poly{1-[4-(diphenylamino)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyvinyltriphenylamine" RELATED [SUBMITTER:]
synonym: "(C20H17N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53358
name: poly(ethylethylene)
def: "A polymer composed of repeating butane-1,2-diyl units." []
synonym: "Polybutene" RELATED [ChemIDplus:]
synonym: "Poly-alpha-butylene" RELATED [ChemIDplus:]
synonym: "poly(1-ethylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEE" RELATED [SUBMITTER:]
synonym: "poly(ethyl ethylene)" RELATED [SUBMITTER:]
synonym: "1-Butene, homopolymer" RELATED [ChemIDplus:]
synonym: "Polybutylene" RELATED [NIST Chemistry WebBook:]
synonym: "polyethyl ethylene" RELATED [SUBMITTER:]
synonym: "Poly(1-butene)" RELATED [ChemIDplus:]
synonym: "poly(but-1-ene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethylethylene" RELATED [SUBMITTER:]
synonym: "(C4H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53571
name: poly(acrylonitrile) macromolecule
def: "A macromolecule composed of repeating cyanoethylene units." []
synonym: "Acrylonitrile polymer" RELATED [ChemIDplus:]
synonym: "poly(acrylonitrile)" RELATED [ChEBI:]
synonym: "polyacrylonitrile" RELATED [SUBMITTER:]
synonym: "poly(1-cyanoethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAN" RELATED [SUBMITTER:]
synonym: "polyacrylonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylonitrile homopolymer" RELATED [ChemIDplus:]
synonym: "(C3H3N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:61639
name: poly(acrylonitrile) polymer
def: "A poly(vinyl) polymer, composed of poly(acrylonitrile) macromolecules." []
synonym: "polyacrylonitrile" RELATED [ChEBI:]
synonym: "PAN" RELATED [ChEBI:]
synonym: "poly(acrylonitrile)" RELATED [ChEBI:]
synonym: "Acrylonitrile polymer" RELATED [ChEBI:]
synonym: "Acrylonitrile homopolymer" RELATED [ChEBI:]
is_a: CHEBI:61614
is_a: CHEBI:60029

[Term]
id: CHEBI:53572
name: poly(vinyl butyral) macromolecule
def: "A macromolecule composed of repeating (2-propyl-1,3-dioxane-4,6-diyl)methylene units." []
synonym: "polyvinylbutyral" RELATED [SUBMITTER:]
synonym: "poly(vinyl butyral)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinyl butyral)" RELATED [ChEBI:]
synonym: "poly[(2-propyl-1,3-dioxane-4,6-diyl)methylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tpf-37" RELATED [ChemIDplus:]
synonym: "polyvinyl butyral" RELATED [SUBMITTER:]
synonym: "poly(vinylbutyral)" RELATED [SUBMITTER:]
synonym: "(C8H14O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:61638
name: poly(vinyl butyral) polymer
def: "A poly(vinyl) polymer, composed of poly(vinyl butyral) macromolecules." []
synonym: "Tpf-37" RELATED [ChEBI:]
synonym: "poly(vinyl butyral)" RELATED [ChEBI:]
synonym: "polyvinyl butyral" RELATED [ChEBI:]
synonym: "polyvinylbutyral" RELATED [ChEBI:]
synonym: "poly(vinylbutyral)" RELATED [ChEBI:]
is_a: CHEBI:61614

[Term]
id: CHEBI:61614
name: vinyl polymer
def: "A polymer, composed of vinyl polymer macromolecules." []
synonym: "vinyl polymers" RELATED [ChEBI:]
is_a: CHEBI:60034

[Term]
id: CHEBI:53249
name: poly(vinylidene)
def: "A polymer composed of repeating -CR2-CR2- units." []
synonym: "poly(vinylidene)s" RELATED [SUBMITTER:]
synonym: "polyvinylidenes" RELATED [ChEBI:]
synonym: "polyvinylidene" RELATED [ChEBI:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53250
name: poly(vinylene fluoride)
def: "A polymer composed of repeating 1,1-difluoroethyl units." []
synonym: "polyvinylenefluoride" RELATED [SUBMITTER:]
synonym: "poly(1,1-difluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyvinylidenefluoride" RELATED [SUBMITTER:]
synonym: "poly(vinylidene fluoride)" RELATED [SUBMITTER:]
synonym: "polyvinylene difluoride" RELATED [ChemIDplus:]
synonym: "poly(vinylenefluoride)" RELATED [SUBMITTER:]
synonym: "Polyvinylidene fluoride" RELATED [ChemIDplus:]
synonym: "poly(vinylidenefluoride)" RELATED [SUBMITTER:]
synonym: "(C2H2F2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53249

[Term]
id: CHEBI:53251
name: poly(tetrafluoroethylene)
def: "A polymer composed of repeating tetrafluoroethyl groups." []
synonym: "Teflon" RELATED [SUBMITTER:]
synonym: "Fluoro-gold" RELATED [ChemIDplus:]
synonym: "Perfluoroethylene polymer" RELATED [ChemIDplus:]
synonym: "Poly(ethylene tetrafluoride)" RELATED [ChemIDplus:]
synonym: "poly(tetrafluoroethene)" RELATED [SUBMITTER:]
synonym: "polytetrafluoroethene" RELATED [SUBMITTER:]
synonym: "Politefum" RELATED INN [ChemIDplus:]
synonym: "Tetrafluoroethylene polymers" RELATED [NIST Chemistry WebBook:]
synonym: "Tetrafluoroethene polymer" RELATED [ChemIDplus:]
synonym: "Tetrafluoroethylene homopolymer" RELATED [ChemIDplus:]
synonym: "PTFE" RELATED [SUBMITTER:]
synonym: "Polytef" RELATED [ChemIDplus:]
synonym: "Polytetrafluoroethene" RELATED [ChemIDplus:]
synonym: "Ptfe" RELATED [NIST Chemistry WebBook:]
synonym: "Politefo" RELATED INN [ChemIDplus:]
synonym: "Tetrafluoroethylene polymer" RELATED [ChemIDplus:]
synonym: "polytetrafluoroethylene" RELATED [SUBMITTER:]
synonym: "Poly(tetrafluoroethylene)" EXACT [ChemIDplus:]
synonym: "poly(1,1,2,2-tetrafluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polytetrafluoroethylene" RELATED [ChemIDplus:]
synonym: "Fluorogold" RELATED [ChemIDplus:]
synonym: "Tetrafluoroethene homopolymer" RELATED [ChemIDplus:]
synonym: "(C2F4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53249

[Term]
id: CHEBI:53550
name: poly(propylene)
def: "A polymer compose of repeating propane-1,2-diyl units." []
synonym: "1-Propene homopolymer" RELATED [ChemIDplus:]
synonym: "poly(prop-1-ene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polypropylene" RELATED [SUBMITTER:]
synonym: "Polipropene 25" RELATED [ChemIDplus:]
synonym: "polypropene" RELATED [SUBMITTER:]
synonym: "poly(propene)" RELATED [SUBMITTER:]
synonym: "PP" RELATED [SUBMITTER:]
synonym: "poly(1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C3H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53226

[Term]
id: CHEBI:60034
name: polyethylene polymer
def: "Polyethylene polymer is a poly(alkylene) polymer composed of polyethylene macromolecules." []
synonym: "polyethylene" RELATED [ChEBI:]
synonym: "poly(ethene)s" RELATED [ChEBI:]
synonym: "polyethylenes" RELATED [ChEBI:]
synonym: "poly(ethylene)s" RELATED [ChEBI:]
is_a: CHEBI:60031

[Term]
id: CHEBI:53551
name: poly(methylene)
def: "A polymer composed of repeating CH2 units." []
synonym: "PM" RELATED [SUBMITTER:]
synonym: "polymethylene" RELATED [SUBMITTER:]
synonym: "polymethylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53225

[Term]
id: CHEBI:53725
name: poly(isobutylene)
def: "A polymer composed of repeating 1,1-dimethylethylene units." []
synonym: "polyisobutylene" RELATED [SUBMITTER:]
synonym: "Polyisobutene" RELATED [ChemIDplus:]
synonym: "poly(1,1-dimethylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutylene polymer" RELATED [ChemIDplus:]
synonym: "Isobutene polymer" RELATED [ChemIDplus:]
synonym: "butyl rubber" RELATED [SUBMITTER:]
synonym: "PIB" RELATED [SUBMITTER:]
synonym: "Poly(2-methylpropene)" RELATED [ChemIDplus:]
synonym: "poly(2-methylpropene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylpropene polymer" RELATED [ChemIDplus:]
synonym: "Poly(2-methyl-1-propene)" RELATED [ChemIDplus:]
synonym: "(C4H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53225

[Term]
id: CHEBI:60031
name: poly(alkylene) polymer
def: "A poly(alkylene) polymer is a homopolymer, composed of poly(alkylene) macromolecules." []
synonym: "poly(alkylene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53253
name: poly(phenylene) macromolecule
def: "A homopolymer macromolecule composed of sigma-bonded benzene or substituted benzene rings." []
synonym: "poly(phenylene)s" RELATED [SUBMITTER:]
synonym: "polyphenylenes" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53254
name: poly(1,4-phenylene) macromolecule
def: "A homopolymer macromolecule, composed of sigma-bonded unsubstituted phenyl groups." []
synonym: "poly(phenylene)" RELATED [SUBMITTER:]
synonym: "polyphenylene" RELATED [SUBMITTER:]
synonym: "poly(1,4-phenylene)" RELATED [ChEBI:]
synonym: "poly(1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53253

[Term]
id: CHEBI:60754
name: poly(1,4-phenylene) polymer
def: "A poly(phenylene) polymer, composed of poly(1,4-phenylene) macromolecules." []
synonym: "polyphenylene" RELATED [ChEBI:]
synonym: "poly(phenylene)" RELATED [ChEBI:]
synonym: "poly(1,4-phenylene)" RELATED [ChEBI:]
is_a: CHEBI:60753

[Term]
id: CHEBI:60753
name: poly(phenylene) polymer
def: "A homopolymer, composed of poly(phenylene) macromolecules." []
synonym: "polyphenylene" RELATED [ChEBI:]
synonym: "poly(phenylene)" RELATED [ChEBI:]
synonym: "poly(phenylene)s" RELATED [ChEBI:]
synonym: "polyphenylenes" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53255
name: polyphenylene ethynylene macromolecule
def: "A homopolymer macromolecule, composed of alternating phenylene and ethynediyl units." []
synonym: "polyphenylene ethynylenes" RELATED [ChEBI:]
synonym: "polyphenylene ethynylene" RELATED [ChEBI:]
synonym: "poly(phenylene ethynylene)s" RELATED [SUBMITTER:]
synonym: "poly(phenyleneethynylene)s" RELATED [SUBMITTER:]
synonym: "polyphenyleneethynylenes" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53256
name: poly(p-phenylene ethynylene) macromolecule
def: "A polyphenylene ethynylene macromolecule, composed of repeating 4-ethynylphenyl groups." []
synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:]
synonym: "poly(1,4-phenyleneethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-phenyleneethynylene)" RELATED [SUBMITTER:]
synonym: "PPE" RELATED [SUBMITTER:]
synonym: "(C8H4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53255

[Term]
id: CHEBI:60744
name: poly(p-phenylene ethynylene) polymer
def: "A polphenylene ethynylene polymer, composed of poly(p-phenylene ethynylene) macromolecules." []
synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:]
synonym: "poly(p-phenylene ethynylene)" RELATED [ChEBI:]
synonym: "PPE" RELATED [ChEBI:]
is_a: CHEBI:60743

[Term]
id: CHEBI:60743
name: polyphenylene ethynylene polymer
def: "A homopolymer, composed of polyphenylene ethynylene macromolecules." []
synonym: "polyphenylene ethynylenes" RELATED [ChEBI:]
synonym: "polyphenyleneethynylenes" RELATED [ChEBI:]
synonym: "polyphenylene ethynylene" RELATED [ChEBI:]
synonym: "poly(phenylene ethynylene)s" RELATED [ChEBI:]
synonym: "poly(phenyleneethynylene)s" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53260
name: poly(phenylenevinylene) macromolecule
def: "A macromolecule composed of alternating substitutued or unsubstituted phenylene and vinyl groups." []
synonym: "polyphenyleneacetylenes" RELATED [ChEBI:]
synonym: "poly(phenylenevinylene)s" RELATED [SUBMITTER:]
synonym: "poly(phenylene vinylene)" RELATED [SUBMITTER:]
synonym: "polyphenylenevinylenes" RELATED [SUBMITTER:]
synonym: "poly(phenylene acetylene)s" RELATED [ChEBI:]
synonym: "poly(phenylenevinylene)" RELATED [ChEBI:]
synonym: "poly(phenyleneacetylene)s" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53261
name: poly(p-phenylenevinylene) macromolecule
def: "A macromolecule composed of alternating unsubstituted phenyl and para-vinyl groups." []
synonym: "PPV" RELATED [SUBMITTER:]
synonym: "poly(p-phenylenevinylene)" RELATED [ChEBI:]
synonym: "poly(p-phenyleneacetylene)" RELATED [ChEBI:]
synonym: "poly(p-phenylene vinylene)" RELATED [SUBMITTER:]
synonym: "poly[1,4-phenyleneethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-phenylene acetylene)" RELATED [ChEBI:]
synonym: "(C8H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53260

[Term]
id: CHEBI:60581
name: poly(p-phenylenevinylene) polymer
def: "A poly(phenylenevinylene) polymer composed of poly(p-phenylenevinylene) macromolecules." []
synonym: "poly(p-phenylenevinylene)" RELATED [ChEBI:]
synonym: "poly(p-phenyleneacetylene)" RELATED [ChEBI:]
synonym: "poly(p-phenylene vinylene)" RELATED [ChEBI:]
synonym: "PPV" RELATED [ChEBI:]
synonym: "poly(p-phenylene acetylene)" RELATED [ChEBI:]
is_a: CHEBI:60577

[Term]
id: CHEBI:53356
name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] macromolecule
def: "A macromolecule composed of repeating 2,5-bis(cholestanoxy)-1,4-phenylenevinylene units." []
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" RELATED [SUBMITTER:]
synonym: "poly[{2,5-bis[(3beta,5alpha)-cholestan-3-yloxy]-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" RELATED [SUBMITTER:]
synonym: "poly(BCHA-PPV)" RELATED [SUBMITTER:]
synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" RELATED [SUBMITTER:]
synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]" RELATED [ChEBI:]
synonym: "(C64H104O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53260

[Term]
id: CHEBI:60580
name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] polymer
def: "A poly(phenylenevinylene) polymer, composed of poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] macromolecules." []
synonym: "poly(BCHA-PPV)" RELATED [ChEBI:]
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" RELATED [ChEBI:]
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" RELATED [ChEBI:]
synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]" RELATED [ChEBI:]
synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" RELATED [ChEBI:]
is_a: CHEBI:60577

[Term]
id: CHEBI:53357
name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] macromolecule
def: "A macromolecule composed of repeating 1-((2-ethylhexyl)oxy)-4-methoxy-2-vinylbenzene units." []
synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]" RELATED [ChEBI:]
synonym: "poly[{2-[(2-ethylhexyl)oxy]-5-methoxy-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]" RELATED [SUBMITTER:]
synonym: "poly(MEH-PPV)" RELATED [SUBMITTER:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" RELATED [SUBMITTER:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" RELATED [SUBMITTER:]
synonym: "(C17H24O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53260

[Term]
id: CHEBI:60578
name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] polymer
def: "A poly(phenylenevinylene) polymer, composed of poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] macromolecules." []
synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]" RELATED [ChEBI:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" RELATED [ChEBI:]
synonym: "poly(MEH-PPV)" RELATED [ChEBI:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" RELATED [ChEBI:]
synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]" RELATED [ChEBI:]
is_a: CHEBI:60577

[Term]
id: CHEBI:60577
name: poly(phenylenevinylene) polymer
def: "A homopolymer, composed of poly(phenylenevinylene) macromolecules." []
synonym: "poly(phenylene vinylene)" RELATED [ChEBI:]
synonym: "poly(phenylenevinylene)s" RELATED [ChEBI:]
synonym: "polyphenyleneacetylenes" RELATED [ChEBI:]
synonym: "poly(phenylene acetylene)s" RELATED [ChEBI:]
synonym: "poly(phenylenevinylene)" RELATED [ChEBI:]
synonym: "polyphenylenevinylenes" RELATED [ChEBI:]
synonym: "poly(phenyleneacetylene)s" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53264
name: poly(phosphazene) macromolecule
def: "A macromolecule composed of repeating phosphazene (-PR2=N-) units." []
synonym: "polyphosphazenes" RELATED [ChEBI:]
synonym: "poly(phosphazene)s" RELATED [SUBMITTER:]
synonym: "poly(phosphazene)" RELATED [ChEBI:]
synonym: "polyphosphazene" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53265
name: poly(dichlorophosphazene) macromolecule
def: "A polphosphazene macromolecule composed of repeating dichlorophosphazene (-PCl2=N-) units." []
synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" RELATED [ChemIDplus:]
synonym: "Poly(dichlorophosphazene)" RELATED [ChemIDplus:]
synonym: "poly(dichlorophosphazene)" RELATED [ChEBI:]
synonym: "Dichlorophosphazine polymer" RELATED [ChemIDplus:]
synonym: "Phosphonitrile polymer" RELATED [ChemIDplus:]
synonym: "Poly(dichlorophosphonitrile)" RELATED [ChemIDplus:]
synonym: "poly[(dichlorophosphoranylylidene)nitrilo]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonitrilic chloride polymer" RELATED [ChemIDplus:]
synonym: "(Cl2NP)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53264

[Term]
id: CHEBI:60735
name: poly(dichlorophosphazene) polymer
def: "A poly(phosphazene) polymer, composed of poly(dichlorophosphazene) macromolecules." []
synonym: "Phosphonitrile polymer" RELATED [ChEBI:]
synonym: "Phosphonitrilic chloride polymer" RELATED [ChEBI:]
synonym: "poly(dichlorophosphazene)" RELATED [ChEBI:]
synonym: "Dichlorophosphazine polymer" RELATED [ChEBI:]
synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" RELATED [ChEBI:]
synonym: "Poly(dichlorophosphonitrile)" RELATED [ChEBI:]
synonym: "Poly(dichlorophosphazene)" RELATED [ChEBI:]
is_a: CHEBI:60734

[Term]
id: CHEBI:60734
name: poly(phosphazene) polymer
def: "A homopolymer composed of poly(phosphazene) macromolecules." []
synonym: "polyphosphazenes" RELATED [ChEBI:]
synonym: "poly(phosphazene)s" RELATED [ChEBI:]
synonym: "poly(phosphazene)" RELATED [ChEBI:]
synonym: "polyphosphazene" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53281
name: poly(sulfone) macromolecule
def: "A homopolymer macromolecule composed of repeating units connected by sulfonyl (-SO2-) linkages." []
synonym: "polysulfone" RELATED [ChEBI:]
synonym: "poly(sulfone)" RELATED [ChEBI:]
synonym: "poly(sulfone)s" RELATED [SUBMITTER:]
synonym: "polysulfones" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53282
name: poly(ether-sulfone) macromolecule
def: "A poly(sulfone) macromolecule composed of units connected by alternating sulfonyl (-SO2-) and ether (-O-) linkages." []
synonym: "poly(ethersulfone)s" RELATED [SUBMITTER:]
synonym: "poly(ether-sulfone)" RELATED [ChEBI:]
synonym: "polyethersulfone" RELATED [ChEBI:]
synonym: "polyethersulfones" RELATED [ChEBI:]
is_a: CHEBI:53281

[Term]
id: CHEBI:60742
name: poly(ether-sulfone) polymer
def: "A poly(sulfone) polymer, composed of poly(ether-sulfone) macromolecules." []
synonym: "poly(ether-sulfone)" RELATED [ChEBI:]
synonym: "poly(ethersulfone)s" RELATED [ChEBI:]
synonym: "polyethersulfones" RELATED [ChEBI:]
synonym: "polyethersulfone" RELATED [ChEBI:]
is_a: CHEBI:60740

[Term]
id: CHEBI:53283
name: poly(thioether-sulfone) macromolecule
def: "A poly(sulfone) macromolecule composed of units connected by alternating sulfonyl (-SO2-) and thioether (-S-) linkages." []
synonym: "poly(thioether-sulfone)" RELATED [ChEBI:]
synonym: "polythioethersulfones" RELATED [ChEBI:]
synonym: "poly(thioether sulfone)s" RELATED [SUBMITTER:]
synonym: "poly(thioethersulfone)s" RELATED [SUBMITTER:]
is_a: CHEBI:53281

[Term]
id: CHEBI:60741
name: poly(thioether-sulfone) polymer
def: "A poly(sulfone) polymer, composed of poly(thioether-sulfone) macromolecules." []
synonym: "poly(thioethersulfone)s" RELATED [ChEBI:]
synonym: "poly(thioether-sulfone)" RELATED [ChEBI:]
synonym: "polythioethersulfones" RELATED [ChEBI:]
synonym: "poly(thioether-sulfone)s" RELATED [ChEBI:]
synonym: "poly(thioethersulfone)" RELATED [ChEBI:]
is_a: CHEBI:60740

[Term]
id: CHEBI:60740
name: poly(sulfone) polymer
def: "A homopolymer, composed of poly(sulfone) macromolecules." []
synonym: "poly(sulfone)s" RELATED [ChEBI:]
synonym: "polysulfone" RELATED [ChEBI:]
synonym: "polysulfones" RELATED [ChEBI:]
synonym: "poly(sulfone)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53284
name: polyurethane macromolecule
def: "A homopolymer macromolecule composed of units connected by carbamate (-O-CO-NH-) linkages." []
synonym: "poly(carbamate)s" RELATED [SUBMITTER:]
synonym: "PUs" RELATED [SUBMITTER:]
synonym: "polyurethane" RELATED [ChEBI:]
synonym: "polycarbamates" RELATED [SUBMITTER:]
synonym: "poly(urethane)s" RELATED [SUBMITTER:]
synonym: "PURs" RELATED [SUBMITTER:]
synonym: "polyurethanes" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60737
name: polyurethane polymer
def: "A homopolymer, composed of polyurethane macromolecules." []
synonym: "poly(urethane)s" RELATED [ChEBI:]
synonym: "polycarbamates" RELATED [ChEBI:]
synonym: "poly(carbamate)s" RELATED [ChEBI:]
synonym: "PURs" RELATED [ChEBI:]
synonym: "PUs" RELATED [ChEBI:]
synonym: "polyurethane" RELATED [ChEBI:]
synonym: "polyurethanes" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53288
name: poly(triphenylamine) macromolecule
def: "A macromolecule composed of repeating N(Ph)3 units." []
synonym: "PTPA" RELATED [SUBMITTER:]
synonym: "poly[1,4-phenylene(phenylimino)-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(triphenylamine)" RELATED [ChEBI:]
synonym: "poly(triphenyl amine)" RELATED [SUBMITTER:]
synonym: "polytriphenylamine" RELATED [SUBMITTER:]
synonym: "(C20H19N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60613
name: poly(triphenylamine) polymer
def: "A homopolymer, composed of poly(triphenylamine) macromolecules." []
synonym: "polytriphenylamine" RELATED [ChEBI:]
synonym: "poly(triphenylamine)" RELATED [ChEBI:]
synonym: "PTPA" RELATED [ChEBI:]
synonym: "poly(triphenyl amine)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53296
name: polythiourethane macromolecule
def: "A macromolecule composed of units connected by thiourethane (-NH-C(=S)-O-) linkages." []
synonym: "PTUs" RELATED [SUBMITTER:]
synonym: "polythiourethane" RELATED [ChEBI:]
synonym: "poly(thiourethane)s" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60712
name: polythiourethane polymer
def: "A homopolymer, composed of polythiourethane macromolecules." []
synonym: "PTUs" RELATED [ChEBI:]
synonym: "poly(thiourethane)s" RELATED [ChEBI:]
synonym: "polythiourethane" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53312
name: polybenzoxazole macromolecule
def: "A macromolecule composed of units connected by benzoxazole linkages." []
synonym: "polybenzoxazole" RELATED [ChEBI:]
synonym: "poly(benzoxazole)s" RELATED [SUBMITTER:]
synonym: "polybenzoxazoles" RELATED [SUBMITTER:]
synonym: "poly(benzoxazole)" RELATED [SUBMITTER:]
synonym: "PSPBOs" RELATED [ChEBI:]
synonym: "PSPBO" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53313
name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] macromolecule
def: "A macromolecule composed of repeating 6-(1,3-benzoxazol-6-yl)-2-phenyl-1,3-benzoxazole units." []
synonym: "poly(6,6'-bi-1,3-benzoxazole-2,2'-diyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]" RELATED [ChEBI:]
synonym: "(C22H16N2O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53312

[Term]
id: CHEBI:60711
name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] polymer
def: "A polybenzoxazole polymer, composed of poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] macromolecules." []
synonym: "poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]" RELATED [ChEBI:]
is_a: CHEBI:60710

[Term]
id: CHEBI:60710
name: polybenzoxazole polymer
def: "A homopolymer, composed of polybenzoxazole macromolecules." []
synonym: "polybenzoxazole" RELATED [ChEBI:]
synonym: "poly(benzoxazole)" RELATED [ChEBI:]
synonym: "PSPBOs" RELATED [ChEBI:]
synonym: "PSPBO" RELATED [ChEBI:]
synonym: "polybenzoxazoles" RELATED [ChEBI:]
synonym: "poly(benzoxazole)s" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53314
name: polyfluorene macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units." []
synonym: "polyfluorenes" RELATED [ChEBI:]
synonym: "polyfluorene" RELATED [ChEBI:]
synonym: "poly(fluorene)s" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53603
name: poly(2,7-fluorene) macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units linked at the 2- and 7-positions." []
synonym: "poly(2,7-fluorene)" RELATED [ChEBI:]
synonym: "poly(2,7-fluorene)s" RELATED [ChEBI:]
is_a: CHEBI:53314

[Term]
id: CHEBI:53316
name: poly(fluorene-2,7-diyl) macromolecule
def: "A macromolecule composed of repeating fluorene-2,7-diyl units." []
synonym: "poly(fluorene-2,7-diyl)" RELATED [ChEBI:]
synonym: "poly(9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C13H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53603

[Term]
id: CHEBI:60592
name: poly(fluorene-2,7-diyl) polymer
def: "A poly(2,7-fluorene) polymer, composed of poly(fluorene-2,7-diyl) macromolecules." []
synonym: "poly(fluorene-2,7-diyl)" RELATED [ChEBI:]
is_a: CHEBI:60591

[Term]
id: CHEBI:60591
name: poly(2,7-fluorene) polymer
def: "A polyfluorene polymer, composed of poly(2,7-fluorene) macromolecules." []
synonym: "poly(2,7-fluorene)s" RELATED [ChEBI:]
synonym: "poly(2,7-fluorene)" RELATED [ChEBI:]
is_a: CHEBI:60582

[Term]
id: CHEBI:53718
name: poly(9,9'-fluorene) macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted fluorene units linked at the 9- and 9'-positions." []
synonym: "poly(9,9'-fluorene)" RELATED [ChEBI:]
synonym: "poly(9,9'-fluorene)s" RELATED [ChEBI:]
is_a: CHEBI:53314

[Term]
id: CHEBI:53347
name: poly(9,9'-dioctylfluorene) macromolecule
def: "A macromolecule composed of repeating 9,9'-dioctylfluorene-2,7-diyl units." []
synonym: "poly(9,9-dioctyl-9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(9,9'-dioctyl fluorene)" RELATED [SUBMITTER:]
synonym: "poly(9,9'-dioctylfluorene)" RELATED [ChEBI:]
synonym: "PDOF" RELATED [SUBMITTER:]
synonym: "PFO" RELATED [SUBMITTER:]
synonym: "(C29H40)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53718

[Term]
id: CHEBI:60590
name: poly(9,9'-dioctylfluorene) polymer
def: "A poly(9,9'-fluorene) polymer, composed of poly(9,9'-dioctylfluorene) macromolecules." []
synonym: "poly(9,9'-dioctyl fluorene)" RELATED [ChEBI:]
synonym: "poly(9,9'-dioctylfluorene)" RELATED [ChEBI:]
synonym: "PDOF" RELATED [ChEBI:]
synonym: "PFO" RELATED [ChEBI:]
is_a: CHEBI:60586

[Term]
id: CHEBI:53315
name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] macromolecule
def: "A macromolecule composed of repeating trimethyl(6-{2-phenyl-9-[6-(trimethylazaniumyl)hexyl]-9H-fluoren-9-yl}hexyl)azanium dibromideyl}hexyl)azanium units." []
synonym: "poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]" RELATED [ChEBI:]
synonym: "PFP" RELATED [SUBMITTER:]
synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" RELATED [SUBMITTER:]
synonym: "(C37H52Br2N2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53718

[Term]
id: CHEBI:60588
name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] polymer
def: "A poly(9,9'-fluorene) polymer, composed of poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] macromolecules." []
synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" RELATED [ChEBI:]
synonym: "poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]" RELATED [ChEBI:]
synonym: "PFP" RELATED [ChEBI:]
is_a: CHEBI:60586

[Term]
id: CHEBI:60586
name: poly(9,9'-fluorene) polymer
def: "A polyfluorene polymer, composed of poly(9,9'-fluorene) macromolecules." []
synonym: "poly(9,9'-fluorene)" RELATED [ChEBI:]
synonym: "poly(9,9'-fluorene)s" RELATED [ChEBI:]
is_a: CHEBI:60582

[Term]
id: CHEBI:60582
name: polyfluorene polymer
def: "A homopolymer, composed of polyfluorene macromolecules." []
synonym: "polyfluorenes" RELATED [ChEBI:]
synonym: "polyfluorene" RELATED [ChEBI:]
synonym: "poly(fluorene)s" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53318
name: polyalkenylene macromolecule
def: "A macromolecule containing exclusively alkenylene (alkene-alpha,omega-diyl) units. A polymer of the form [-CH=CH-(CH2)m-]n." []
synonym: "polyalkenylenes" RELATED [SUBMITTER:]
synonym: "polyalkenylene" RELATED [ChEBI:]
synonym: "poly(alkenylene)s" RELATED [SUBMITTER:]
synonym: "poly(alkenylene)" RELATED [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53319
name: polybutadiene macromolecule
def: "A macromolecule generated from the monomer 1,3-butadiene." []
synonym: "PBD" RELATED [SUBMITTER:]
synonym: "poly(butadiene)s" RELATED [SUBMITTER:]
synonym: "polybutadiene" RELATED [ChEBI:]
synonym: "PB" RELATED [SUBMITTER:]
synonym: "polybutadienes" RELATED [SUBMITTER:]
is_a: CHEBI:53318

[Term]
id: CHEBI:53320
name: poly(1,3-butadiene) macromolecule
def: "A macromolecule composed of repeating but-2-ene-1,4-diyl units." []
synonym: "poly(buta-1,3-diene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1,3-butadiene)" RELATED [ChEBI:]
synonym: "Butadiene oligomer" RELATED [ChemIDplus:]
synonym: "Polybutadiene" RELATED [ChemIDplus:]
synonym: "Poly-1,3-butadiene" RELATED [ChemIDplus:]
synonym: "1,4-Polybutadiene" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-Butadiene, polymers" RELATED [ChemIDplus:]
synonym: "Butadiene polymer" RELATED [ChemIDplus:]
synonym: "Butadiene homopolymer" RELATED [ChemIDplus:]
synonym: "1,3-Butadiene, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(but-2-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53319

[Term]
id: CHEBI:60709
name: poly(1,3-butadiene) polymer
def: "A polybutadiene polymer, composed of poly(1,3-butadiene) macromolecules." []
synonym: "1,3-Butadiene, polymers" RELATED [ChEBI:]
synonym: "1,3-Butadiene, homopolymer" RELATED [ChEBI:]
synonym: "poly(1,3-butadiene)" RELATED [ChEBI:]
synonym: "1,4-Polybutadiene" RELATED [ChEBI:]
synonym: "Butadiene polymer" RELATED [ChEBI:]
synonym: "Butadiene homopolymer" RELATED [ChEBI:]
synonym: "Polybutadiene" RELATED [ChEBI:]
synonym: "Poly-1,3-butadiene" RELATED [ChEBI:]
is_a: CHEBI:60686

[Term]
id: CHEBI:53564
name: poly(vinylethylene) macromolecule
def: "A macromolecule composed of repeating 1-vinylethylene units." []
synonym: "1,2-polybutadiene" RELATED [SUBMITTER:]
synonym: "poly(1,2-butadiene)" RELATED [ChEBI:]
synonym: "poly(1-vinylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinylethylene)" RELATED [ChEBI:]
synonym: "(C4H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53319

[Term]
id: CHEBI:60708
name: poly(vinylethylene) polymer
def: "A polybutadiene polymer, composed of poly(vinylethylene) macromolecules." []
synonym: "poly(1,2-butadiene)" RELATED [ChEBI:]
synonym: "1,2-polybutadiene" RELATED [ChEBI:]
synonym: "poly(vinylethylene)" RELATED [ChEBI:]
is_a: CHEBI:60686

[Term]
id: CHEBI:60686
name: polybutadiene polymer
def: "A polyalkenylene polymer, composed of polybutadiene macromolecules." []
synonym: "polybutadienes" RELATED [ChEBI:]
synonym: "PBD" RELATED [ChEBI:]
synonym: "polybutadiene" RELATED [ChEBI:]
synonym: "poly(butadiene)s" RELATED [ChEBI:]
synonym: "PB" RELATED [ChEBI:]
is_a: CHEBI:60685

[Term]
id: CHEBI:60685
name: polyalkenylene polymer
def: "A homopolymer, composed of polyalkenylene macromolecules." []
synonym: "polyalkenylene" RELATED [ChEBI:]
synonym: "poly(alkenylene)s" RELATED [ChEBI:]
synonym: "poly(alkenylene)" RELATED [ChEBI:]
synonym: "polyalkenylenes" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53331
name: polyacetylene macromolecule
def: "A macromolecule prepared from substituted or unsubstituted acetylene (ethyne) units." []
synonym: "polyacetylenes" RELATED [SUBMITTER:]
synonym: "poly(acetylene)s" RELATED [SUBMITTER:]
synonym: "polyacetylene" RELATED [ChEBI:]
synonym: "polyvinylene" RELATED [ChEBI:]
synonym: "poly(vinylene)" RELATED [ChEBI:]
synonym: "polyvinylenes" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53332
name: poly(diacetylene) macromolecule
def: "Macromolecule composed of repeating substituted or unsubstituted but-1-en-3-yne units." []
synonym: "polydiacetylene" RELATED [ChEBI:]
synonym: "poly(diacetylene)s" RELATED [SUBMITTER:]
synonym: "poly(diacetylene)" RELATED [ChEBI:]
synonym: "polydiacetylenes" RELATED [SUBMITTER:]
synonym: "(C4R2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53331

[Term]
id: CHEBI:53344
name: poly(diiododiacetylene) macromolecule
def: "A macromolecule composed of repeating 1,2-diiodobut-1-en-3-yne units." []
synonym: "PIDA" RELATED [SUBMITTER:]
synonym: "polydiiododiacetylene" RELATED [SUBMITTER:]
synonym: "poly(1,2-diiodobut-1-en-3-yne-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(diiododiacetylene)" RELATED [ChEBI:]
synonym: "(C4I2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53332

[Term]
id: CHEBI:60555
name: poly(diiododiacetylene) polymer
def: "A poly(diacetylene) polymer, composed of poly(diiododiacetylene) macromolecules." []
synonym: "polydiiododiacetylene" RELATED [ChEBI:]
synonym: "poly(diiododiacetylene)" RELATED [ChEBI:]
is_a: CHEBI:60554

[Term]
id: CHEBI:60554
name: poly(diacetylene) polymer
def: "A polyacetylene polymer, composed of poly(diacetylene) macromolecules." []
synonym: "polydiacetylene" RELATED [ChEBI:]
synonym: "polydiacetylenes" RELATED [ChEBI:]
synonym: "poly(diacetylene)" RELATED [ChEBI:]
synonym: "poly(diacetylene)s" RELATED [ChEBI:]
is_a: CHEBI:60552

[Term]
id: CHEBI:53540
name: poly(ethene-1,2-diyl) macromolecule
def: "A macromolecule composed of repeating ethene units." []
synonym: "polyacetylene" RELATED [SUBMITTER:]
synonym: "poly(ethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinylene)" RELATED [SUBMITTER:]
synonym: "poly(ethene-1,2-diyl)" RELATED [ChEBI:]
synonym: "polyvinylene" RELATED [SUBMITTER:]
synonym: "(C2H2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53331

[Term]
id: CHEBI:60553
name: poly(ethene-1,2-diyl) polymer
def: "A polyacetylene polymer, composed of poly(ethene-1,2-diyl) macromolecules." []
synonym: "polyacetylene" RELATED [ChEBI:]
synonym: "polyvinylene" RELATED [ChEBI:]
synonym: "poly(ethene-1,2-diyl)" RELATED [ChEBI:]
synonym: "poly(vinylene)" RELATED [ChEBI:]
is_a: CHEBI:60552

[Term]
id: CHEBI:55309
name: poly(2,5-furylene vinylene) macromolecule
def: "A macromolecule composed of repeating 2-ethenylfuran units." []
synonym: "poly(furylene vinylene)" RELATED [SUBMITTER:]
synonym: "poly(furylenevinylene)" RELATED [SUBMITTER:]
synonym: "poly(2,5-furylene vinylene)" RELATED [ChEBI:]
synonym: "PFV" RELATED [SUBMITTER:]
synonym: "poly(furan-2,5-diylethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53331

[Term]
id: CHEBI:60556
name: poly(2,5-furylene vinylene) polymer
def: "A polyacetylene polymer, composed of poly(2,5-furylene vinylene) macromolecules." []
synonym: "poly(furylene vinylene)" RELATED [ChEBI:]
synonym: "poly(2,5-furylene vinylene)" RELATED [ChEBI:]
synonym: "poly(furylenevinylene)" RELATED [ChEBI:]
is_a: CHEBI:60552

[Term]
id: CHEBI:60552
name: polyacetylene polymer
def: "A homopolymer, composed of polyacetylene macromolecules." []
synonym: "polyacetylenes" RELATED [ChEBI:]
synonym: "polyacetylene" RELATED [ChEBI:]
synonym: "polyvinylene" RELATED [ChEBI:]
synonym: "poly(acetylene)s" RELATED [ChEBI:]
synonym: "polyvinylenes" RELATED [ChEBI:]
synonym: "poly(vinylene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53371
name: omega-hydroxypoly(furan-2,5-diylmethylene) macromolecule
def: "A macromolecule composed of repeating 2-methylfuran units and terminated with a hydroxy group at the methylene end." []
synonym: "PFA" RELATED [SUBMITTER:]
synonym: "poly(furfurylalcohol)" RELATED [SUBMITTER:]
synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" RELATED [ChEBI:]
synonym: "polyfurfuryl alcohol" RELATED [SUBMITTER:]
synonym: "poly-furfuryl alcohol" RELATED [SUBMITTER:]
synonym: "PFFA" RELATED [SUBMITTER:]
synonym: "poly(furfuryl alcohol)" RELATED [ChEBI:]
synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(C5H4O)nHO" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60594
name: omega-hydroxypoly(furan-2,5-diylmethylene) polymer
def: "A homopolymer, composed of omega-hydroxypoly(furan-2,5-diylmethylene) macromolecules." []
synonym: "poly(furfurylalcohol)" RELATED [ChEBI:]
synonym: "PFFA" RELATED [ChEBI:]
synonym: "poly-furfuryl alcohol" RELATED [ChEBI:]
synonym: "PFA" RELATED [ChEBI:]
synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" RELATED [ChEBI:]
synonym: "poly(furfuryl alcohol)" RELATED [ChEBI:]
synonym: "polyfurfuryl alcohol" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53404
name: poly(alkylene vinylene) macromolecule
def: "A macromolecule with the general formula (-CR2-CR=C(R)CR2-)n where R=H or an alkyl group." []
synonym: "polyalkylenevinylenes" RELATED [SUBMITTER:]
synonym: "polyalkylene vinylene" RELATED [ChEBI:]
synonym: "polyalkylene vinylenes" RELATED [SUBMITTER:]
synonym: "polyalkylenevinylene" RELATED [SUBMITTER:]
synonym: "poly(alkylene vinylene)" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53405
name: poly(isoprene) macromolecule
def: "A macromolecule composed of repeating 2-methylbut-2-ene units." []
synonym: "polyisoprenes" RELATED [ChEBI:]
synonym: "Rubber" RELATED [ChemIDplus:]
synonym: "poly(isoprene)s" RELATED [SUBMITTER:]
synonym: "Polyisoprene" RELATED [ChemIDplus:]
synonym: "poly(1-methylbut-1-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natural rubber" RELATED [ChemIDplus:]
synonym: "poly(isoprene)" RELATED [ChEBI:]
synonym: "polyisoprene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53404

[Term]
id: CHEBI:53406
name: cis-1,4-polyisoprene
def: "A polymer composed of repeating cis-2-methylbut-2-ene units." []
synonym: "poly(isoprene)" RELATED [SUBMITTER:]
synonym: "poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53405

[Term]
id: CHEBI:60185
name: poly(isoprene) polymer
is_a: CHEBI:60183

[Term]
id: CHEBI:53418
name: poly(norbornene) macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted vinylcyclopentane units." []
synonym: "polynorbornene" RELATED [ChEBI:]
synonym: "poly(norbornene)" RELATED [ChEBI:]
synonym: "poly(norbornene)s" RELATED [SUBMITTER:]
synonym: "polynorbornenes" RELATED [SUBMITTER:]
is_a: CHEBI:53404

[Term]
id: CHEBI:53419
name: poly(1,3-cyclopentylene vinylene)
def: "A polymer composed of repeating 1,3-cyclopentylene vinylene units." []
synonym: "poly[cyclopentane-1,3-diylethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(norbornene)" RELATED [SUBMITTER:]
synonym: "(C7H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53418

[Term]
id: CHEBI:60184
name: poly(norbornene) polymer
def: "Poly(norbornene) macromolecule is a poly(alkylene vinylene) polymer, composed of poly(norbornene) macromolecules." []
synonym: "polynorbornene" RELATED [ChEBI:]
synonym: "polynorbornenes" RELATED [ChEBI:]
synonym: "poly(norbornene)" RELATED [ChEBI:]
synonym: "poly(norbornene)s" RELATED [ChEBI:]
is_a: CHEBI:60183

[Term]
id: CHEBI:60183
name: poly(alkylene vinylene) polymer
def: "Poly(alkylene vinylene) is a homopolymer, composed of poly(alkylene vinylene) macromolecules.poly(alkylene vinylene)" []
synonym: "polyalkylene vinylenes" RELATED [ChEBI:]
synonym: "polyalkylene vinylene" RELATED [ChEBI:]
synonym: "polyalkylenevinylene" RELATED [ChEBI:]
synonym: "poly(alkylene vinylene)" RELATED [ChEBI:]
synonym: "polyalkylenevinylenes" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53414
name: poly(metallocene) macromolecule
def: "A macromolecule containing metal-eta5-cyclopentadienyl linkages." []
synonym: "poly(metallocene)s" RELATED [SUBMITTER:]
synonym: "polymetallocene" RELATED [SUBMITTER:]
synonym: "polymetallocenes" RELATED [SUBMITTER:]
synonym: "poly(metallocene)" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53415
name: poly(ferrocenylene) macromolecule
def: "A polymetallocene macromolecule composed of repeating bis(eta5-cyclopentadienyl)iron units." []
synonym: "polyferrocenes" RELATED [SUBMITTER:]
synonym: "poly(ferrocenylene)" RELATED [ChEBI:]
synonym: "poly(ferrocene)" RELATED [SUBMITTER:]
synonym: "poly(ferrocene)s" RELATED [SUBMITTER:]
synonym: "polyferrocenylenes" RELATED [SUBMITTER:]
synonym: "polyferrocene" RELATED [SUBMITTER:]
synonym: "polyferrocenylene" RELATED [ChEBI:]
synonym: "poly(ferrocenylene)s" RELATED [SUBMITTER:]
synonym: "(C10H8Fe)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53414

[Term]
id: CHEBI:60166
name: poly(ferrocenylene) polymer
def: "Poly(ferrocenylene) polymer is a poly(metallocene) polymer, composed of poly(ferrocenylene) macromolecules." []
synonym: "poly(ferrocene)s" RELATED [ChEBI:]
synonym: "polyferrocenylenes" RELATED [ChEBI:]
synonym: "poly(ferrocenylene)" RELATED [ChEBI:]
synonym: "poly(ferrocene)" RELATED [ChEBI:]
synonym: "polyferrocenes" RELATED [ChEBI:]
synonym: "poly(ferrocenylene)s" RELATED [ChEBI:]
synonym: "polyferrocene" RELATED [ChEBI:]
synonym: "polyferrocenylene" RELATED [ChEBI:]
is_a: CHEBI:60165

[Term]
id: CHEBI:60165
name: poly(metallocene) polymer
def: "A poly(metallocene) polymer is a homopolymer, composed of poly(metallocene) macromolecules." []
synonym: "poly(metallocene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53428
name: poly(xylylviologen) macromolecule
def: "A macromolecule composed of repeating 1-[(4-methylphenyl)methyl]-4-(pyridin-1-ium-4-yl)pyridin-1-ium units." []
synonym: "poly(xylylviologen)" RELATED [ChEBI:]
synonym: "poly(methylene-1,4-phenylenemethylene-4,4'-bipyridinium-1,1'-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyxylylviologen" RELATED [SUBMITTER:]
synonym: "PXV" RELATED [SUBMITTER:]
synonym: "(C20H22N2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:53368

[Term]
id: CHEBI:60163
name: poly(xylylviologen) polymer
def: "Poly(xylylviologen) polymer is a homopolymer, composed of poly(xylylviologen) macromolecules." []
synonym: "poly(xylylviologen)" RELATED [ChEBI:]
synonym: "polyxylylviologen" RELATED [ChEBI:]
synonym: "PXV" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60164

[Term]
id: CHEBI:53591
name: polycarbazole macromolecule
def: "A macromolecule composed of linked carbazole units." []
synonym: "poly(carbazole)s" RELATED [SUBMITTER:]
synonym: "polycarbazoles" RELATED [SUBMITTER:]
synonym: "polycarbazole" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53592
name: poly(3,6-carbazole) macromolecule
def: "A macromolecule composed of repeating 3,6-linked substituted or unsubstituted carbazole units." []
synonym: "poly(3,6-carbazole)s" RELATED [ChEBI:]
synonym: "poly(3,6-carbazole)" RELATED [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53593
name: poly(carbazole-3,6-diyl) macromolecule
def: "A macromolecule composed of repeating 3,6-linked carbazole units." []
synonym: "poly(carbazole-3,6-diyl)" RELATED [ChEBI:]
synonym: "poly(3,6-carbazole)" RELATED [ChEBI:]
synonym: "poly(9H-carbazole-3,6-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53592

[Term]
id: CHEBI:60510
name: poly(carbazole-3,6-diyl) polymer
def: "A poly(3,6-carbazole) polymer, composed of poly(carbazole-3,6-diyl) macromolecules." []
synonym: "poly(carbazole-3,6-diyl)" RELATED [ChEBI:]
is_a: CHEBI:60509

[Term]
id: CHEBI:60509
name: poly(3,6-carbazole) polymer
def: "A polycarbazole polymer, composed of poly(3,6-carbazole) macromolecules." []
synonym: "poly(3,6-carbazole)s" RELATED [ChEBI:]
synonym: "poly(3,6-carbazole)" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:53594
name: poly(2,7-carbazole) macromolecule
def: "A macromolecule composed of repeating 2,7-linked substituted or unsubstituted carbazole units." []
synonym: "poly(2,7-carbazole)s" RELATED [ChEBI:]
synonym: "poly(2,7-carbazole)" RELATED [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53595
name: poly(carbazole-2,7-diyl) macromolecule
def: "A macromolecule composed of repeating 2,7-linked carbazole units." []
synonym: "poly(9H-carbazole-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(carbazole-2,7-diyl)" RELATED [ChEBI:]
synonym: "poly(2,7-carbazole)" RELATED [ChEBI:]
synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53594

[Term]
id: CHEBI:60517
name: poly(carbazole-2,7-diyl) polymer
def: "A poly(2,7-carbazole) polymer, composed of poly(carbazole-2,7-diyl) macromolecules." []
synonym: "poly(carbazole-2,7-diyl)" RELATED [ChEBI:]
is_a: CHEBI:60516

[Term]
id: CHEBI:60516
name: poly(2,7-carbazole) polymer
def: "A polycarbazole polymer, composed of poly(2,7-carbazole) macromolecules." []
synonym: "poly(2,7-carbazole)s" RELATED [ChEBI:]
synonym: "poly(2,7-carbazole)" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:53596
name: poly(1,8-carbazole) macromolecule
def: "A macromolecule composed of repeating 1,8-linked substituted or unsubstituted carbazole units." []
synonym: "poly(1,8-carbazole)s" RELATED [ChEBI:]
synonym: "poly(1,8-carbazole)" RELATED [ChEBI:]
synonym: "1,8-polycarbazoles" RELATED [SUBMITTER:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53597
name: poly(carbazole-1,8-diyl) macromolecule
def: "A macromolecule composed of repeating 1,8-linked carbazole units." []
synonym: "poly(carbazole-1,8-diyl)" RELATED [ChEBI:]
synonym: "poly(9H-carbazole-1,8-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-polycarbazole" RELATED [SUBMITTER:]
synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53596

[Term]
id: CHEBI:60511
name: poly(carbazole-1,8-diyl) polymer
def: "A poly(1,8-carbazole) polymer, composed of poly(carbazole-1,8-diyl) macromolcules." []
synonym: "poly(carbazole-1,8-diyl)" RELATED [ChEBI:]
is_a: CHEBI:60508

[Term]
id: CHEBI:60508
name: poly(1,8-carbazole) polymer
def: "A polycarbazole polymer, composed of poly(1,8-carbazole) macromolecules." []
synonym: "poly(1,8-carbazole)s" RELATED [ChEBI:]
synonym: "poly(1,8-carbazole)" RELATED [ChEBI:]
synonym: "1,8-polycarbazoles" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:53598
name: poly(3,9-carbazole) macromolecule
def: "A macromolecule composed of repeating 3,9-linked substituted or unsubstituted carbazole units." []
synonym: "poly(3,9-carbazole)s" RELATED [ChEBI:]
synonym: "poly(3,9-carbazole)" RELATED [ChEBI:]
synonym: "3,9-polycarbazoles" RELATED [SUBMITTER:]
is_a: CHEBI:53591

[Term]
id: CHEBI:60513
name: poly(3,9-carbazole) polymer
def: "A polycarbazole polymer, composed of poly(3,9-carbazole) macromolecules." []
synonym: "poly(3,9-carbazole)s" RELATED [ChEBI:]
synonym: "poly(3,9-carbazole)" RELATED [ChEBI:]
synonym: "3,9-polycarbazoles" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:53599
name: poly(2,9-carbazole) macromolecule
def: "A macromolecule composed of repeating 2,9-linked substituted or unsubstituted carbazole units." []
synonym: "poly(2,9-carbazole)s" RELATED [ChEBI:]
synonym: "2,9-polycarbazoles" RELATED [SUBMITTER:]
synonym: "poly(2,9-carbazole)" RELATED [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:60507
name: poly(2,9-carbazole) polymer
def: "A polycarbazole polymer, composed of poly(2,9-carbazole)macromolecules." []
synonym: "poly(2,9-carbazole)s" RELATED [ChEBI:]
synonym: "poly(2,9-carbazole)" RELATED [ChEBI:]
synonym: "2,9-polycarbazoles" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:53601
name: poly(indolo[3,2-b]carbazole) macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted indolo[3,2-b]carbazole units." []
synonym: "poly(indolo[3,2-b]carbazole)" RELATED [ChEBI:]
synonym: "polyindolo[3,2-b]carbazoles" RELATED [SUBMITTER:]
synonym: "poly(indolo[3,2-b]carbazole)s" RELATED [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:60512
name: poly(indolo[3,2-b]carbazole) polymer
def: "A polycarbazole polymer, composed of poly(indolo[3,2-b]carbazole)macromolecules." []
synonym: "poly(indolo[3,2-b]carbazole)" RELATED [ChEBI:]
synonym: "polyindolo[3,2-b]carbazole" RELATED [ChEBI:]
synonym: "poly(indolo[3,2-b]carbazole)s" RELATED [ChEBI:]
is_a: CHEBI:60506

[Term]
id: CHEBI:60506
name: polycarbazole polymer
def: "A homopolymer, composed of polycarbazole macromolecules." []
synonym: "poly(carbazole)s" RELATED [ChEBI:]
synonym: "polycarbazoles" RELATED [ChEBI:]
synonym: "polycarbazole" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53567
name: poly(divinylbenzene) macromolecule
def: "A macromolecule composed of repeating phenylenediethylene units." []
synonym: "PDVB" RELATED [SUBMITTER:]
synonym: "polydivinylbenzene" RELATED [SUBMITTER:]
synonym: "poly(divinylbenzene)" RELATED [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53568
name: poly(p-divinylbenzene) macromolecule
def: "A macromolecule composed of repeating p-phenylenediethylene units." []
synonym: "poly(1,4-divinylbenzene)" RELATED [SUBMITTER:]
synonym: "poly(p-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(para-divinylbenzene)" RELATED [SUBMITTER:]
synonym: "poly(1,4-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53567

[Term]
id: CHEBI:60155
name: poly(p-divinylbenzene) polymer
def: "Poly(p-divinylbenzene) polymer is a poly(divinylbenzene) polymer, composed of poly(p-divinylbenzene) macromolecules." []
synonym: "poly(p-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(1,4-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(para-divinylbenzene)" RELATED [ChEBI:]
is_a: CHEBI:60148

[Term]
id: CHEBI:53569
name: poly(o-divinylbenzene) macromolecule
def: "A macromolecule composed of repeating o-phenylenediethylene units." []
synonym: "poly(o-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(ortho-divinylbenzene)" RELATED [SUBMITTER:]
synonym: "Poly(divinylbenzene)" RELATED [ChemIDplus:]
synonym: "poly(1,2-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(1,2-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53567

[Term]
id: CHEBI:60157
name: poly(o-divinylbenzene) polymer
is_a: CHEBI:60148

[Term]
id: CHEBI:53570
name: poly(m-divinylbenzene) macromolecule
def: "A macromolecule composed of repeating m-phenylenediethylene units." []
synonym: "poly(m-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(1,3-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(meta-divinylbenzene)" RELATED [SUBMITTER:]
synonym: "poly(1,3-divinylbenzene)" RELATED [ChEBI:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53567

[Term]
id: CHEBI:60154
name: poly(m-divinylbenzene) polymer
def: "Poly(m-divinylbenzene) polymer is a poly(divinylbenzene)polymer, composed of poly(m-divinylbenzene) macromolecules." []
synonym: "poly(meta-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(m-divinylbenzene)" RELATED [ChEBI:]
synonym: "poly(1,3-divinylbenzene)" RELATED [ChEBI:]
is_a: CHEBI:60148

[Term]
id: CHEBI:60148
name: poly(divinylbenzene) polymer
def: "Poly(divinylbenzene) polymer is a homopolymer, composed of poly(divinylbenzene) macromolecules." []
synonym: "polydivinylbenzene" RELATED [ChEBI:]
synonym: "PDVB" RELATED [ChEBI:]
synonym: "poly(divinylbenzene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53573
name: poly[B-(methylamino)borazine] macromolecule
def: "A macromolecule composed of repeating (methylimino)[6-(methylamino)borazine-2,4-diyl]units." []
synonym: "polyMAB" RELATED [SUBMITTER:]
synonym: "poly[B-(methylamino)borazine]" RELATED [ChEBI:]
synonym: "poly{(methylimino)[6-(methylamino)borazine-2,4-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C2H10B3N5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60145
name: poly[B-(methylamino)borazine] polymer
def: "Poly[B-(methylamino)borazine] polymer is a homopolymer, composed of poly[B-(methylamino)borazine] macromolecules." []
synonym: "poly[B-(methylamino)borazine]" RELATED [ChEBI:]
synonym: "polyMAB" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53672
name: poly(2,7-carbozolene vinylene) macromolecule
def: "A macromolecule composed of repeating 2,7-diethenyl-9H-carbazole units." []
synonym: "poly(2,7-carbozolene vinylene)" RELATED [ChEBI:]
synonym: "(C16H11N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60140
name: poly(2,7-carbozolene vinylene) polymer
def: "Poly(2,7-carbozolene vinylene) polymer is a homopolymer, composed of poly(2,7-carbozolene vinylene) macromolecules." []
synonym: "poly(2,7-carbozolene vinylene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53707
name: polyisocyanide macromolecule
def: "A polymer macromolecule composed of repeating substituted or unsubstituted methanimine units." []
synonym: "poly(isocyanide)s" RELATED [SUBMITTER:]
synonym: "polyisocyanides" RELATED [SUBMITTER:]
synonym: "polyisocyanide" RELATED [ChEBI:]
synonym: "(CNR)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53708
name: poly(isocyanide) macromolecule
def: "A macromolecule composed of repeating methanimine units." []
synonym: "poly(isocyanide)" RELATED [ChEBI:]
synonym: "(CHN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53707

[Term]
id: CHEBI:60139
name: poly(isocyanide) polymer
def: "Poly(isocyanide) polymer is a homopolymer, composed of poly(isocyanide) macromolecules." []
synonym: "poly(isocyanide)" RELATED [ChEBI:]
is_a: CHEBI:60135

[Term]
id: CHEBI:53714
name: poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecule
def: "A macromolecule composed of repeating methyl (2S)-2-[(2S)-2-(methylideneamino)propanamido]propanoate units." []
synonym: "LL-PIAA" RELATED [SUBMITTER:]
synonym: "poly(L-isocyanolalanyl-L-alanine methyl ester)" RELATED [ChEBI:]
synonym: "(C8H12N2O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53707

[Term]
id: CHEBI:60137
name: poly(L-isocyanolalanyl-L-alanine methyl ester) polymer
def: "Poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecule is a homopolymer, composed of poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecules." []
synonym: "LL-PIA" RELATED [ChEBI:]
synonym: "poly(L-isocyanolalanyl-L-alanine methyl ester)" RELATED [ChEBI:]
is_a: CHEBI:60135

[Term]
id: CHEBI:60135
name: polyisocyanide polymer
def: "Polyisocyanide polymer is a homopolymer, composed of polyisocyanide macromolecules." []
synonym: "polyisocyanide polymers" RELATED [ChEBI:]
synonym: "polyisocyanide" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:53724
name: poly(chloroprene) macromolecule
def: "A macromolecule composed of repeating (2Z)-2-chlorobut-2-ene-1,4-diyl units." []
synonym: "Poly(2-chlorobutadiene)" RELATED [ChemIDplus:]
synonym: "neoprene" RELATED [SUBMITTER:]
synonym: "1,4-cis-Poly(chloropene)" RELATED [ChemIDplus:]
synonym: "poly[(2Z)-2-chlorobut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-chloro-1,3-butadiene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polychloroprene" RELATED [SUBMITTER:]
synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChemIDplus:]
synonym: "trans-1,4-Polychloroprene" RELATED [ChemIDplus:]
synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChemIDplus:]
synonym: "poly(chloroprene)" RELATED [ChEBI:]
synonym: "(C4H5Cl)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60505
name: poly(chloroprene) polymer
def: "A homopolymer composed of poly(chloroprene) macromolecules." []
synonym: "neoprene" RELATED [ChEBI:]
synonym: "trans-1,4-Polychloroprene" RELATED [ChEBI:]
synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChEBI:]
synonym: "Poly(2-chlorobutadiene)" RELATED [ChEBI:]
synonym: "polychloroprene" RELATED [ChEBI:]
synonym: "1,4-cis-Poly(chloropene)" RELATED [ChEBI:]
synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChEBI:]
synonym: "poly(chloroprene)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:55315
name: poly(N,N'-methylenebisacrylamide) macromolecule
def: "A macromolecule composed of N-(propanamidomethyl)propanamide units." []
synonym: "poly(N,N'-methylenebisacrylamide)" RELATED [ChEBI:]
synonym: "poly[(1-oxopropane-1,3-diyl)iminomethanediylimino(1-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyMBA" RELATED [SUBMITTER:]
synonym: "PMBA" RELATED [SUBMITTER:]
synonym: "C7H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "(C7H12N2O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:60036
name: poly(N,N'-methylenebisacrylamide) polymer
def: "Poly(N,N'-methylenebisacrylamide) polymer is  a homopolymer, composed of poly(N,N'-methylenebisacrylamide) macromolecules." []
synonym: "poly(N,N'-methylenebisacrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60029

[Term]
id: CHEBI:60029
name: homopolymer
def: "A homopolymer is a polymer composed of macromolecules, all of which are derived from one species of monomer." []
synonym: "Homopolymer" EXACT [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:60882
name: poly(acrylamide) polymer
def: "A polyacrylamide polymer, composed of poly(acrylamide) macromolecules." []
synonym: "Polyacrylamid" RELATED [ChEBI:]
synonym: "poly(acrylamide)" RELATED [ChEBI:]
synonym: "Polyakrylamid" RELATED [ChEBI:]
synonym: "acrylamide polymer" RELATED [ChEBI:]
synonym: "PAAm" RELATED [ChEBI:]
synonym: "poly(2-propenamide)" RELATED [ChEBI:]
synonym: "PAM" RELATED [ChEBI:]
synonym: "acrylamide homopolymer" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60029

[Term]
id: CHEBI:60883
name: poly(N-isopropylacrylamide) polymer
def: "A poly(acrylamide) polymer, composed of poly(N-isopropylacrylamide) macromolecules." []
synonym: "Poly-N-isopropylacrylamide" RELATED [ChEBI:]
synonym: "PNIPAM" RELATED [ChEBI:]
synonym: "poly(NIPAM)" RELATED [ChEBI:]
synonym: "PNIPAAm" RELATED [ChEBI:]
synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" RELATED [ChEBI:]
synonym: "poly(N-isopropylacrylamide)" RELATED [ChEBI:]
synonym: "poly(N-isopropyl-acrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60882
is_a: CHEBI:60029

[Term]
id: CHEBI:60884
name: poly(N-n-propylacrylamide) polymer
def: "A polyacrylamide polymer, composed of poly(N-n-propylacrylamide) macromolecules." []
synonym: "poly(N-n-propylacrylamide)" RELATED [ChEBI:]
synonym: "PNNPAM" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60029

[Term]
id: CHEBI:60891
name: poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] polymer
def: "A polyacrylamide polymer, composed of poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] macromolecules." []
synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [ChEBI:]
synonym: "PAMPSA" RELATED [ChEBI:]
synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" RELATED [ChEBI:]
synonym: "Polyacrylamidomethylpropane sulfonic acid" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60029

[Term]
id: CHEBI:60896
name: poly(hexafluorobutyl methacrylamide) polymer
def: "A polyacrylamide polymer, composed of poly(hexafluorobutyl methacrylamide) macromolecules." []
synonym: "PHFBMA" RELATED [ChEBI:]
synonym: "poly(hexafluorobutyl methacrylamide)" RELATED [ChEBI:]
synonym: "poly(hexafluorobutylmethacrylamide)" RELATED [ChEBI:]
synonym: "polyhexafluorobutyl methacrylamide" RELATED [ChEBI:]
is_a: CHEBI:60766
is_a: CHEBI:60029

[Term]
id: CHEBI:61178
name: poly[2-(methacryloxy)ethyl phosphorylcholine] polymer
def: "A acrylic polymer, composed of poly[2-(methacryloxy)ethyl phosphorylcholine] macromolecules." []
synonym: "PMPC" RELATED [ChEBI:]
synonym: "poly(PMPC)" RELATED [ChEBI:]
synonym: "polyPMPC" RELATED [ChEBI:]
synonym: "poly(2-methacryloxyethyl phosphorylcholine)" RELATED [ChEBI:]
synonym: "poly[2-(methacryloxy)ethyl phosphorylcholine]" RELATED [ChEBI:]
is_a: CHEBI:60746
is_a: CHEBI:60029
is_a: CHEBI:60164

[Term]
id: CHEBI:61181
name: d3-PMMA polymer
def: "A deuterated poly(methyl methacrylate) polymer, composed of d3-PMMA macromolecules." []
synonym: "d3-PMMA" RELATED [ChEBI:]
is_a: CHEBI:61180
is_a: CHEBI:60029

[Term]
id: CHEBI:61182
name: d5-PMMA polymer
def: "A  deuterated poly(methyl methacrylate) polymer, composed of d5-PMMA macromolecules." []
synonym: "d5-PMMA" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:61180

[Term]
id: CHEBI:61183
name: d8-PMMA polymer
def: "A poly(methyl methacrylate) polymer, composed of d8-PMMA macromolecules." []
synonym: "d8-PMMA" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:61180

[Term]
id: CHEBI:61184
name: poly(N,N-dimethylacrylamide) polymer
def: "An acrylic polymer, composed of poly(N,N-dimethylacrylamide) macromolecules." []
synonym: "PDMAM" RELATED [ChEBI:]
synonym: "poly(N,N-dimethyl acrylamide)" RELATED [ChEBI:]
synonym: "poly(N,N-dimethylacrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60746
is_a: CHEBI:60029

[Term]
id: CHEBI:61223
name: poly(N,N-diethylacrylamide) polymer
def: "An acrylic polymer, composed of poly(N,N-diethylacrylamide) macromolecules." []
synonym: "poly(N,N-diethyl acrylamide)" RELATED [ChEBI:]
synonym: "PDEAm" RELATED [ChEBI:]
synonym: "polyDEAAm" RELATED [ChEBI:]
synonym: "PDEAAm" RELATED [ChEBI:]
synonym: "poly(N,N-diethylacrylamide)" RELATED [ChEBI:]
synonym: "polyDEAm" RELATED [ChEBI:]
is_a: CHEBI:60746
is_a: CHEBI:60029

[Term]
id: CHEBI:61239
name: poly(butyl 2-cyanoacrylate) polymer
def: "An acrylic polymer, composed of poly(butyl 2-cyanoacrylate) macromolecules." []
synonym: "poly(butylcyanoacrylate)" RELATED [ChEBI:]
synonym: "PBCA" RELATED [ChEBI:]
synonym: "poly(butyl cyanoacrylate)" RELATED [ChEBI:]
synonym: "poly(butyl 2-cyanoacrylate)" RELATED [ChEBI:]
synonym: "polybutylcyanoacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61241
name: poly(spiropyran methacrylate) polymer
def: "An acrylic polymer, composed of poly(spiropyran methacrylate) macromolecules." []
synonym: "poly(spiropyran methacrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61242
name: poly[N-2-(hydroxypropyl) methacrylamide] polymer
def: "An acrylic polymer, composed of poly[N-2-(hydroxypropyl) methacrylamide] macromolecules." []
synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" RELATED [ChEBI:]
synonym: "Duxon" RELATED [ChEBI:]
synonym: "poly[N-2-(hydroxypropyl) methacrylamide]" RELATED [ChEBI:]
synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" RELATED [ChEBI:]
synonym: "poly[N-2-(hydroxypropyl)methacrylamide]" RELATED [ChEBI:]
synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61244
name: poly(glycerol 1-O-monomethacrylate) polymer
def: "An acrylic polymer, composed of poly(glycerol 1-O-monomethacrylate) macromolecules." []
synonym: "poly(glycerol monomethacrylate)" RELATED [ChEBI:]
synonym: "PGMA" RELATED [ChEBI:]
synonym: "polyglycerol monomethacrylate" RELATED [ChEBI:]
synonym: "Polyglycerylmethacrylate" RELATED [ChEBI:]
synonym: "poly(glycerolmonomethacrylate)" RELATED [ChEBI:]
synonym: "poly(glycerol 1-O-monomethacrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61245
name: poly(ethoxyethyl acrylate) polymer
def: "An acrylic polymer, composed of poly(ethoxyethyl acrylate) macromolecules." []
synonym: "poly(ethoxyethyl acrylate)" RELATED [ChEBI:]
synonym: "poly(ethoxyethylacrylate)" RELATED [ChEBI:]
synonym: "polyethoxyethyl acrylate" RELATED [ChEBI:]
synonym: "PEEA" RELATED [ChEBI:]
synonym: "polyethoxyethylacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61256
name: poly(2-ethoxyethyl acrylate) polymer
def: "A poly(ethoxy ethylacrylate) polymer, composed of poly(2-ethoxyethyl acrylate) macromolecules." []
synonym: "poly(2-ethoxyethylacrylate)" RELATED [ChEBI:]
synonym: "poly(2-ethoxyethyl acrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:61245

[Term]
id: CHEBI:61257
name: poly(1-ethoxyethyl acrylate) polymer
def: "A poly(ethoxyethyl acrylate) polymer, composed of poly(1-ethoxyethyl acrylate) macromolecules." []
synonym: "poly(1-ethoxyethylacrylate)" RELATED [ChEBI:]
synonym: "poly(1-ethoxyethyl acrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:61245

[Term]
id: CHEBI:61259
name: poly(2-ethylhexyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(2-ethylhexyl methacrylate) macromolecules." []
synonym: "poly(2-ethylhexyl methacrylate)" RELATED [ChEBI:]
synonym: "poly(hexylethylmethacrylate)" RELATED [ChEBI:]
synonym: "PHEMA" RELATED [ChEBI:]
synonym: "polyhexyl ethyl methacrylate" RELATED [ChEBI:]
synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" RELATED [ChEBI:]
synonym: "poly(hexyl ethylmethacrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61260
name: poly[2-(dimethylamino)ethyl methacrylate] polymer
def: "An acrylic polymer, composed of poly[2-(dimethylamino)ethyl methacrylate] macromolecules." []
synonym: "poly[2-(dimethylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "poly(2-(dimethylamino)ethyl methacrylate)" RELATED [ChEBI:]
synonym: "PDMAEMA" RELATED [ChEBI:]
synonym: "poly[2-(dimethylamino)ethylmethacrylate]" RELATED [ChEBI:]
synonym: "poly(2-(dimethylamino)ethylmethacrylate)" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61353
name: poly[2-(diisopropylamino)ethyl methacrylate] polymer
def: "An acrylic polymer, composed of poly[2-(diisopropylamino)ethyl methacrylate] macromolecules." []
synonym: "poly[2-(diisopropylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "PDPA" RELATED [ChEBI:]
synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" RELATED [ChEBI:]
synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" RELATED [ChEBI:]
synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" RELATED [ChEBI:]
is_a: CHEBI:60746
is_a: CHEBI:60029

[Term]
id: CHEBI:61354
name: poly[2-(diethylamino)ethyl methacrylate] polymer
def: "An acrylic polymer, composed of poly[2-(diethylamino)ethyl methacrylate] macromolecules." []
synonym: "poly(2-(diethylamino)ethyl methacrylate)" RELATED [ChEBI:]
synonym: "poly[2-(diethylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "PDEAEMA" RELATED [ChEBI:]
synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61358
name: poly(N-acryloxysuccinimide) polymer
def: "An acryilic polymer, composed of poly(N-acryloxysuccinimide) macromolecules." []
synonym: "polyNAS" RELATED [ChEBI:]
synonym: "poly(N-acryloxy succinimide)" RELATED [ChEBI:]
synonym: "poly(N-acryloxysuccinimide)" RELATED [ChEBI:]
synonym: "PNASI" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61361
name: poly(butyl methacrylate) polymer
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61363
name: poly(butyl acrylate) polymer
def: "An acrylic polymer, composed of poly(butyl acrylate) macromolecules." []
synonym: "poly(butyl acrylate)" RELATED [ChEBI:]
synonym: "2-Propenoic acid, butyl ester, homopolymer" RELATED [ChEBI:]
synonym: "poly(nBA)" RELATED [ChEBI:]
synonym: "polybutyl acrylate" RELATED [ChEBI:]
synonym: "poly(butylacrylate)" RELATED [ChEBI:]
synonym: "polybutylacrylate" RELATED [ChEBI:]
synonym: "P(nBA)" RELATED [ChEBI:]
synonym: "poly(n-butyl acrylate)" RELATED [ChEBI:]
synonym: "Poly(butyl acrylate)" RELATED [ChEBI:]
synonym: "Butyl acrylate homopolymer" RELATED [ChEBI:]
synonym: "PBA" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61364
name: poly[2-(acetoacetoxy)ethyl methacrylate] polymer
def: "An acrylic polymer, composed of poly[2-(acetoacetoxy)ethyl methacrylate] macromolecules." []
synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" RELATED [ChEBI:]
synonym: "poly[2-(acetoacetoxy)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "poly-aaem" RELATED [ChEBI:]
synonym: "poly(acetoacetoxyethyl methacrylate)" RELATED [ChEBI:]
synonym: "poly(aaem)" RELATED [ChEBI:]
synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" RELATED [ChEBI:]
synonym: "PAEMA" RELATED [ChEBI:]
synonym: "PAAEM" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61369
name: poly(methyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(methyl methacrylate) macromolecules." []
synonym: "Methyl methacrylate homopolymer" RELATED [ChEBI:]
synonym: "PMMA" RELATED [ChEBI:]
synonym: "poly(methyl 2-methylpropenoate)" RELATED [ChEBI:]
synonym: "Methyl methacrylate polymer" RELATED [ChEBI:]
synonym: "Methyl methacrylate resin" RELATED [ChEBI:]
synonym: "Methacrylic acid methyl ester polymers" RELATED [ChEBI:]
synonym: "poly(methylmethacrylate)" RELATED [ChEBI:]
synonym: "Polymethyl methacrylate" RELATED [ChEBI:]
synonym: "polymethyl-methacrylate" RELATED [ChEBI:]
synonym: "poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "Plexiglas" RELATED [ChEBI:]
synonym: "Poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" RELATED [ChEBI:]
synonym: "poly(methyl-methacrylate)" RELATED [ChEBI:]
synonym: "polymethylmethacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61370
name: poly(stearyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(stearyl methacrylate) macromolecules." []
synonym: "poly(stearylmethacrylate)" RELATED [ChEBI:]
synonym: "PSMA" RELATED [ChEBI:]
synonym: "poly(stearyl methacrylate)" RELATED [ChEBI:]
synonym: "polystearylmethacrylate" RELATED [ChEBI:]
synonym: "polystearyl methacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61371
name: poly(ethyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(ethyl methacrylate) macromolecules." []
synonym: "poly(ethyl 2-methylpropenoate)" RELATED [ChEBI:]
synonym: "PEMA" RELATED [ChEBI:]
synonym: "poly(ethyl-methacrylate)" RELATED [ChEBI:]
synonym: "poly(ethyl methacrylate)" RELATED [ChEBI:]
synonym: "polyethyl methacrylate" RELATED [ChEBI:]
synonym: "PEM" RELATED [ChEBI:]
synonym: "polyethylmethacrylate" RELATED [ChEBI:]
synonym: "Ethyl 2-methyl-2-propenoate homopolymer" RELATED [ChEBI:]
synonym: "Poly(ethylmethacrylate)" RELATED [ChEBI:]
synonym: "polyethyl-methacrylate" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:61372
name: poly(acrylic acid) polymer
def: "An acrylic polymer, composed of poly(acrylic acid) macromolecules." []
synonym: "PAA" RELATED [ChEBI:]
synonym: "poly(acrylic acid)" RELATED [ChEBI:]
synonym: "Polyakrylsaeure" RELATED [ChEBI:]
synonym: "Polyacrylsaeure" RELATED [ChEBI:]
is_a: CHEBI:60029
is_a: CHEBI:60746

[Term]
id: CHEBI:53780
name: poly(methyl acrylate) macromolecule
def: "An acrylate macromolecule composed of repeating methoxycarbonylethylene units." []
synonym: "Polymethyl acrylate" RELATED [ChemIDplus:]
synonym: "poly(methyl acrylate)" RELATED [ChEBI:]
synonym: "PMA" RELATED [SUBMITTER:]
synonym: "Methyl acrylate homopolymer" RELATED [ChemIDplus:]
synonym: "Methyl 2-propenoate homopolymer" RELATED [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:37997

[Term]
id: CHEBI:60755
name: poly(methyl acrylate) polymer
def: "An acrylic polymer, composed of poly(methyl acrylate) macromolecules." []
synonym: "PMA" RELATED [ChEBI:]
synonym: "poly(methyl acrylate)" RELATED [ChEBI:]
synonym: "Methyl acrylate homopolymer" RELATED [ChEBI:]
synonym: "Methyl 2-propenoate homopolymer" RELATED [ChEBI:]
synonym: "Polymethyl acrylate" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:53671
name: poly(glycidyl methacrylate) macromolecule
def: "An acrylate macromolecule composed of repeating 1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene units." []
synonym: "poly(glycidyl methacrylate)" RELATED [ChEBI:]
synonym: "Polyglycidyl methacrylate" RELATED [ChemIDplus:]
synonym: "poly(oxiran-2-ylmethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly{1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C9H16O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:37997

[Term]
id: CHEBI:60756
name: poly(glycidyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(glycidyl methacrylate) macromolecules." []
synonym: "poly(glycidyl methacrylate)" RELATED [ChEBI:]
synonym: "Polyglycidyl methacrylate" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:53566
name: poly[2-(2-methoxyethoxy)ethyl methacrylate] macromolecule
def: "An acrylate macromolecule, composed of repeating 2-(2-methoxyethoxy)ethyl 2-methylpropanoate units." []
synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "poly[di(ethylene glycol)methylether methacrylate]" RELATED [SUBMITTER:]
synonym: "poly(1-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(DEGMA)" RELATED [SUBMITTER:]
synonym: "polyDEGMA" RELATED [SUBMITTER:]
synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" RELATED [SUBMITTER:]
synonym: "(C9H16O4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:37997

[Term]
id: CHEBI:60757
name: poly[2-(2-methoxyethoxy)ethyl methacrylate] polymer
def: "An acrylic polymer, composed of poly[2-(2-methoxyethoxy)ethyl methacrylate] macromolecules." []
synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "polyDEGMA" RELATED [ChEBI:]
synonym: "poly(DEGMA)" RELATED [ChEBI:]
synonym: "poly[di(ethylene glycol)methylether methacrylate]" RELATED [ChEBI:]
synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:53537
name: poly(2-hydroxyethyl methacrylate) macromolecule
def: "An acrylate macromolecule, composed of repeating 2-hydroxyethyl 2-methylpropanoate units." []
synonym: "Polyhydroxyethyl methacrylate" RELATED [ChemIDplus:]
synonym: "poly(2-hydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-hydroxyethyl methacrylate)" RELATED [ChEBI:]
synonym: "PHEMA" RELATED [ChemIDplus:]
synonym: "poly{1-[(2-hydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poly-HEMA" RELATED [ChemIDplus:]
synonym: "Polyglycol methacrylate" RELATED [ChemIDplus:]
synonym: "(C6H10O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:37997

[Term]
id: CHEBI:60758
name: poly(2-hydroxyethyl methacrylate) polymer
def: "An acrylic polymer, composed of poly(2-hydroxyethyl methacrylate) macromolecules." []
synonym: "PHEMA" RELATED [ChEBI:]
synonym: "poly(2-hydroxyethyl methacrylate)" RELATED [ChEBI:]
synonym: "Poly-HEMA" RELATED [ChEBI:]
synonym: "Polyglycol methacrylate" RELATED [ChEBI:]
synonym: "Polyhydroxyethyl methacrylate" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:53410
name: poly(isobornyl acrylate) macromolecule
def: "An acrylic macromolecule composed of repeating 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (isobornyl) propanoate units." []
synonym: "poly(isobornylacrylate)" RELATED [SUBMITTER:]
synonym: "poly(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(isobornyl acrylate)" RELATED [ChEBI:]
synonym: "poly(1-{[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyisobornylacrylate" RELATED [SUBMITTER:]
synonym: "PIBA" RELATED [SUBMITTER:]
synonym: "polyisobornyl acrylate" RELATED [SUBMITTER:]
synonym: "(C13H20O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134
is_a: CHEBI:37997

[Term]
id: CHEBI:60765
name: poly(isobornyl acrylate) polymer
def: "An acrylic polymer, composed of poly(isobornyl acrylate) macromolecules." []
synonym: "poly(isobornyl acrylate)" RELATED [ChEBI:]
synonym: "polyisobornylacrylate" RELATED [ChEBI:]
synonym: "polyisobornyl acrylate" RELATED [ChEBI:]
synonym: "poly(isobornylacrylate)" RELATED [ChEBI:]
synonym: "PIBA" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:51026
name: macrocycle
def: "A cyclic macromolecule." []
synonym: "Makrocyclen" RELATED [ChEBI:]
synonym: "makrocyclische Verbindungen" RELATED [ChEBI:]
synonym: "macrocycle" EXACT IUPAC_NAME [IUPAC:]
synonym: "makrozyklische Verbindungen" RELATED [ChEBI:]
synonym: "macrocycles" RELATED [ChEBI:]
synonym: "Makrozyklen" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:51027
name: cavitand
def: "A macrocycle that has a cavity large enough to accommodate other molecules." []
synonym: "cavitands" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51026

[Term]
id: CHEBI:51335
name: macrocyclic molecular knot
def: "A topologically-knotted macrocycle." []
is_a: CHEBI:51026
is_a: CHEBI:51331

[Term]
id: CHEBI:51430
name: cucurbiturils
def: "Compounds based on cucurbituril skeleton." []
synonym: "cucurbiturilos" RELATED [ChEBI:]
synonym: "Cucurbiturile" RELATED [ChEBI:]
synonym: "cucurbituriles" RELATED [ChEBI:]
is_a: CHEBI:51026

[Term]
id: CHEBI:51443
name: substituted cucurbituril
is_a: CHEBI:51430

[Term]
id: CHEBI:52898
name: azamacrocycle
def: "A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." []
synonym: "aza-macrocycle" RELATED [SUBMITTER:]
synonym: "aza macrocyclic compound" RELATED [SUBMITTER:]
synonym: "azamacrocycles" RELATED [ChEBI:]
synonym: "aza macrocycle" RELATED [SUBMITTER:]
is_a: CHEBI:51026

[Term]
id: CHEBI:52900
name: triazamacrocycle
def: "A cyclic macromolecule containing three nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." []
synonym: "triaza macrocyclic compound" RELATED [SUBMITTER:]
synonym: "triazamacrocycles" RELATED [ChEBI:]
synonym: "triaza macrocycle" RELATED [SUBMITTER:]
synonym: "tri-aza macrocycle" RELATED [SUBMITTER:]
synonym: "triaza-macrocyclic compound" RELATED [SUBMITTER:]
is_a: CHEBI:52898

[Term]
id: CHEBI:59705
name: spherand
def: "A macrocyclic ligand consisting of meta-bridged phenol groups. Spherands are complex  cryptands, having an almost spherical structure, and are able to form complexes by enveloping the metal cations." []
synonym: "spherands" RELATED [ChEBI:]
is_a: CHEBI:51026

[Term]
id: CHEBI:51331
name: molecular knot
synonym: "knotane" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:51338
name: dendrimer macromolecule
def: "A highly branched macromolecule." []
synonym: "dendritic macromolecule" RELATED [ChEBI:]
synonym: "dendron" RELATED [ChEBI:]
synonym: "dendrimer" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61483
name: dendritic polymer
def: "A polymer substance, composed of dendritic macromolecules." []
synonym: "dendrimer" RELATED [ChEBI:]
synonym: "dendron polymer" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53194
name: polyaniline macromolecule
def: "A macromolecule prepared from aniline or a substituted aniline." []
synonym: "polyanilines" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53195
name: leucoemeraldine macromolecule
def: "A macromolecule composed of aniline units connected by amine bonds." []
synonym: "leucoemeraldine" RELATED [ChEBI:]
synonym: "(C6H6N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53194

[Term]
id: CHEBI:61480
name: leucoemeraldine polymer
def: "A polyaniline polymer, composed of leucoemeraldine macromolecules." []
synonym: "leucoemeraldine" RELATED [ChEBI:]
is_a: CHEBI:61474

[Term]
id: CHEBI:53196
name: pernigraniline macromolecule
def: "A polyaniline macromolecule composed of aniline units connected by imine bonds." []
synonym: "pernigraniline" RELATED [ChEBI:]
is_a: CHEBI:53194

[Term]
id: CHEBI:61479
name: pernigraniline polymer
def: "A polyaniline polymer, composed of polygraniline macromolecules." []
synonym: "polygraniline" RELATED [ChEBI:]
is_a: CHEBI:61474

[Term]
id: CHEBI:53198
name: poly(aniline) macromolecule
def: "A macromolecule composed of repeating imino-1,4-phenylene units." []
synonym: "poly(aniline)" RELATED [ChEBI:]
synonym: "PANI" RELATED [ChEBI:]
synonym: "poly(aniline)" RELATED [NIST Chemistry WebBook:]
synonym: "polyaniline" RELATED [ChEBI:]
is_a: CHEBI:53194

[Term]
id: CHEBI:61477
name: poly(aniline) polymer
def: "A polyaniline polymer, composed of poly(aniline) macromolecules." []
synonym: "poly(aniline)" RELATED [ChEBI:]
synonym: "PANI" RELATED [ChEBI:]
synonym: "polyaniline" RELATED [ChEBI:]
is_a: CHEBI:61474

[Term]
id: CHEBI:53197
name: emeraldine macromolecule
def: "A macromolecule composed of aniline units linked by alternating imine and amine bonds." []
synonym: "emeraldine base" RELATED [ChEBI:]
synonym: "EB" RELATED [ChEBI:]
synonym: "emeraldine" RELATED [ChEBI:]
synonym: "emeraldine-base" RELATED [ChEBI:]
is_a: CHEBI:53194

[Term]
id: CHEBI:61476
name: emeraldine polymer
def: "A polyaniline polymer, composed of emeraldine macromolecules." []
synonym: "emeraldine base" RELATED [ChEBI:]
synonym: "emeraldine" RELATED [ChEBI:]
synonym: "emeraldine-base" RELATED [ChEBI:]
is_a: CHEBI:61474

[Term]
id: CHEBI:53723
name: poly(2-methoxyaniline-5-sulfonic acid) macromolecule
def: "A macromolecule composed of repeating (2-methoxy-5-sulfo-1,4-phenylene)imino units." []
synonym: "poly(2-methoxyaniline-5-sulfonic acid)" RELATED [ChEBI:]
synonym: "poly[(2-methoxy-5-sulfo-1,4-phenylene)imino]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMAS" RELATED [SUBMITTER:]
synonym: "(C7H7NO4S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53194

[Term]
id: CHEBI:61475
name: poly(2-methoxyaniline-5-sulfonic acid) polymer
def: "A polyaniline polymer, composed of poly(2-methoxyaniline-5-sulfonic acid) macromolecules." []
synonym: "poly(2-methoxyaniline-5-sulfonic acid)" RELATED [ChEBI:]
synonym: "PMAS" RELATED [ChEBI:]
is_a: CHEBI:61474

[Term]
id: CHEBI:61474
name: polyaniline polymer
def: "A polymer, composed of polyaniline macromolecules." []
synonym: "polyanilines" RELATED [ChEBI:]
synonym: "polyaniline" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53201
name: polycarbonate macromolecule
def: "A macromolecule with functional groups linked by carbonate (-O-(C=O)-O-) groups." []
synonym: "polycarbonate" RELATED [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "poly(carbonate)" RELATED [NIST Chemistry WebBook:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53202
name: bisphenol A polycarbonate macromolecule
def: "A macromolecule composed of bisphenol A units connected by carbonate (-O-(C=O)-O-)  groups." []
synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" RELATED [ChemIDplus:]
synonym: "Bisphenol A polycarbonate" RELATED [ChemIDplus:]
synonym: "bisphenol A polycarbonate" RELATED [ChEBI:]
synonym: "(C16H14O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53201

[Term]
id: CHEBI:61434
name: bisphenol A polycarbonate polymer
def: "A polycarbonate polymer, composed of bisphenol A polycarbonate macromolecules." []
synonym: "Bisphenol A polycarbonate" RELATED [ChEBI:]
synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" RELATED [ChEBI:]
is_a: CHEBI:61433

[Term]
id: CHEBI:61433
name: polycarbonate polymer
def: "A polymer, composed of polycarbonate macromolecules." []
synonym: "poly(carbonate)s" RELATED [ChEBI:]
synonym: "polycarbonates" RELATED [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "poly(carbonate)" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53232
name: polyimide macromolecule
def: "A macromolecule composed of units connected by dicarboximide (-C(=O)-NR-C(=O)-) linkages, where R can be H or organyl." []
synonym: "polyimide" RELATED [ChEBI:]
synonym: "polyimides" RELATED [ChEBI:]
synonym: "PIs" RELATED [SUBMITTER:]
synonym: "poly(imide)s" RELATED [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61484
name: polyimide polymer
def: "A polymer, composed of polyimide macromolecules." []
synonym: "polyimide" RELATED [ChEBI:]
synonym: "poly(imide)s" RELATED [ChEBI:]
synonym: "polyimides" RELATED [ChEBI:]
synonym: "poly(imide)" RELATED [ChEBI:]
synonym: "PI" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53309
name: polyanion macromolecule
def: "A polymer carrying multiple negative charges." []
synonym: "polyanions" RELATED [SUBMITTER:]
synonym: "polyanion" RELATED [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:53368

[Term]
id: CHEBI:61469
name: polyanionic polymer
def: "A polymer, composed of polyanion macromolecules." []
synonym: "polyanions" RELATED [ChEBI:]
synonym: "polyanion" RELATED [ChEBI:]
is_a: CHEBI:60027
is_a: CHEBI:60164

[Term]
id: CHEBI:57652
name: chondroitin D-glucuronate anion
def: "Anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." []
synonym: "chondroitin D-glucuronate OK" RELATED [UniProt:]
synonym: "chondroitin D-glucuronate polyanion" RELATED [ChEBI:]
synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16137
is_a: CHEBI:61469

[Term]
id: CHEBI:53364
name: polyarylene macromolecule
def: "A macromolecule, composed exclusively of repeating arylene or heteroarylene units." []
synonym: "poly(arene)" RELATED [SUBMITTER:]
synonym: "poly(arene)s" RELATED [SUBMITTER:]
synonym: "polyarylene" RELATED [ChEBI:]
synonym: "polyarylenes" RELATED [SUBMITTER:]
synonym: "poly(arylene)" RELATED [SUBMITTER:]
synonym: "polyarenes" RELATED [SUBMITTER:]
synonym: "poly(arylene)s" RELATED [SUBMITTER:]
synonym: "polyarene" RELATED [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53365
name: polynaphthalene macromolecule
def: "A macromolecule composed of repeating substituted or unsubstituted naphthalene units." []
synonym: "poly(naphthalene)s" RELATED [SUBMITTER:]
synonym: "polynaphthalenes" RELATED [SUBMITTER:]
synonym: "polynaphthalene" RELATED [ChEBI:]
is_a: CHEBI:53364

[Term]
id: CHEBI:53366
name: poly(naphthalene-1,4-diyl) macromolecule
def: "A macromolecule composed of repeating naphthalene-1,4-diyl units." []
synonym: "poly(naphthalene-1,4-diyl)" RELATED [ChEBI:]
synonym: "polynaphthalene-1,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53365

[Term]
id: CHEBI:61441
name: poly(naphthalene-1,4-diyl) polymer
def: "A poly(naphthalene) polymer, composed of poly(naphthalene-1,4-diyl) macromolecules." []
synonym: "poly(naphthalene-1,4-diyl)" RELATED [ChEBI:]
is_a: CHEBI:61439

[Term]
id: CHEBI:61439
name: polynaphthalene polymer
def: "A polyarylene polymer, composed of polynaphthalene macromolecules." []
synonym: "poly(naphthalene)s" RELATED [ChEBI:]
synonym: "polynaphthalenes" RELATED [ChEBI:]
synonym: "polynaphthalene" RELATED [ChEBI:]
is_a: CHEBI:61435

[Term]
id: CHEBI:55307
name: polyfuran macromolecule
def: "A macromolecule composed of sigma-bonded furan or substituted furan rings." []
synonym: "poly(furan)s" RELATED [SUBMITTER:]
synonym: "polyfurans" RELATED [SUBMITTER:]
synonym: "polyfuran" RELATED [ChEBI:]
synonym: "poly(furan)" RELATED [ChEBI:]
is_a: CHEBI:53364

[Term]
id: CHEBI:55308
name: poly(2,5-furan) macromolecule
def: "A polyfuran macromolecule composed of unsubstituted furan rings linked at the 2 and 5 positions." []
synonym: "poly(furan)" RELATED [SUBMITTER:]
synonym: "poly(furan-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2,5-furan)" RELATED [ChEBI:]
synonym: "PFu" RELATED [SUBMITTER:]
synonym: "C4H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:55307

[Term]
id: CHEBI:61438
name: poly(2,5-furan) polymer
def: "A polyfuran polymer, composed of poly(2,5-furan) macromolecules." []
synonym: "PFu" RELATED [ChEBI:]
synonym: "poly(2,5-furan)" RELATED [ChEBI:]
synonym: "polyfuran" RELATED [ChEBI:]
is_a: CHEBI:61436

[Term]
id: CHEBI:61436
name: polyfuran polymer
def: "A polyarylene polymer, composed of polyfuran macromolecules." []
synonym: "polyfurans" RELATED [ChEBI:]
synonym: "poly(furan)s" RELATED [ChEBI:]
synonym: "poly(furan)" RELATED [ChEBI:]
is_a: CHEBI:61435

[Term]
id: CHEBI:61435
name: polyarylene polymer
def: "A polymer composed of polyarylene macromolecules." []
synonym: "polyarylene" RELATED [ChEBI:]
synonym: "poly(arylene)s" RELATED [ChEBI:]
synonym: "polyarene" RELATED [ChEBI:]
synonym: "poly(arene)s" RELATED [ChEBI:]
synonym: "poly(arene)" RELATED [ChEBI:]
synonym: "polyarylenes" RELATED [ChEBI:]
synonym: "polyarenes" RELATED [ChEBI:]
synonym: "poly(arylene)" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53368
name: ionic macromolecule
def: "A macromolecule containing ionic groups." []
synonym: "ionic polymer" RELATED [ChEBI:]
synonym: "polyionic macromolecule" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53369
name: polyelectrolyte macromolecule
def: "A macromolecule containing a group that will dissociate in aqueous solution, making it charged." []
synonym: "polyelectrolytes" RELATED [SUBMITTER:]
synonym: "poly(electrolyte)" RELATED [SUBMITTER:]
synonym: "poly(electrolyte)s" RELATED [SUBMITTER:]
synonym: "polyelectrolyte" RELATED [ChEBI:]
is_a: CHEBI:53368

[Term]
id: CHEBI:61446
name: polyelectrolyte polymer
def: "An ionic polymer, composed of polyelectrolyte macromolecules." []
synonym: "poly(electrolyte)s" RELATED [ChEBI:]
synonym: "poly(electrolyte)" RELATED [ChEBI:]
synonym: "polyelectrolytes" RELATED [ChEBI:]
synonym: "polyelectrolyte" RELATED [ChEBI:]
is_a: CHEBI:60164

[Term]
id: CHEBI:53402
name: poly[2-(methacryloxy)ethyl phosphorylcholine] macromolecule
def: "A macromolecule composed of repeating trimethyl({2-[({2-[(2-methylpropanoyl)oxy]ethyl} phosphonato)oxy]ethyl})azanium units." []
synonym: "polyPMPC" RELATED [SUBMITTER:]
synonym: "poly(2-methacryloxyethyl phosphorylcholine)" RELATED [SUBMITTER:]
synonym: "poly[1-(10,10-dimethyl-6,6-dioxido-2,5,7-trioxa-10-azonia-6lambda(5)-phosphaundecan-1-oyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(PMPC)" RELATED [SUBMITTER:]
synonym: "poly[2-(methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMPC" RELATED [SUBMITTER:]
synonym: "poly[2-(methacryloxy)ethyl phosphorylcholine]" RELATED [ChEBI:]
synonym: "(C11H22NO6P)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53368
is_a: CHEBI:51134

[Term]
id: CHEBI:58580
name: tetrahydrofolyl-poly(glutamate) macromolecule
def: "Polycarboxylate anion of tetrahydrofolyl-poly(glutamic acid)." []
synonym: "tetrahydrofolyl-poly(glutamate)" RELATED [ChEBI:]
synonym: "C19H21N7O6(C5H6NO3)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53368
relationship: is_conjugate_base_of CHEBI:28624

[Term]
id: CHEBI:61442
name: tetrahydrofolyl-poly(glutamate) polymer
def: "An ionic polymer, composed of tetrahydrofolyl-poly(glutamate) macromolecules." []
synonym: "tetrahydrofolyl-(Glu)n" RELATED [ChEBI:]
synonym: "tetrahydrofolyl-poly(glutamate)" RELATED [ChEBI:]
is_a: CHEBI:60164

[Term]
id: CHEBI:60164
name: ionic polymer
def: "An ionic polymer is a polymer, composed of ionic macromolecules." []
synonym: "polyionic polymer" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53401
name: poly(melamine) macromolecule
def: "A macromolecule composed of repeating 1,3,5-triazine-2,4,6-triamine units." []
synonym: "poly[imino(6-amino-1,3,5-triazine-2,4-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polymelamine" RELATED [SUBMITTER:]
synonym: "poly(1,3,5-triazine-2,4,6-triamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(melamine)" RELATED [ChEBI:]
synonym: "(C3H4N6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61416
name: poly(melamine) polymer
def: "A polymer composed of poly(melamine) macromolecules." []
synonym: "polymelamine" RELATED [ChEBI:]
synonym: "poly(melamine)" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53518
name: graft polymer macromolecule
def: "A macromolecule, in which the backbone chain has attached to it, at various points along the chain, groups or atoms, which are different from those found in the main chain." []
synonym: "graft polymer macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61415
name: graft polymer
def: "A polymer, composed of graft polymer macromolecules." []
synonym: "graft polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53522
name: tactic macromolecule
def: "A macromolecule with regularity or symmetry in the structural arrangement of its monomers." []
synonym: "steroregular polymer" RELATED [SUBMITTER:]
synonym: "steroregular macromolecule" RELATED [ChEBI:]
synonym: "tactic macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61412
name: Tactic polymer
def: "A polymer, composed of tactic macromolecules." []
synonym: "stereoregular polymer" RELATED [ChEBI:]
synonym: "tactic polymers" RELATED [ChEBI:]
synonym: "stereoregular polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53586
name: telechelic polymer
def: "A polymer carrying two reactive end-groups." []
synonym: "telechelic polymers" RELATED [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53590
name: glycopolymer macromolecule
def: "A macromolecule containing saccharide side-groups." []
synonym: "glycopolymer" RELATED [ChEBI:]
synonym: "glycopolymers" RELATED [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61420
name: glycopolymer
def: "A polymer, composed of glycopolymer macromolecules." []
synonym: "glycopolymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53673
name: poly(aryleneethynylene) macromolecule
def: "A macromolecule containing alternating arylene and ethynylene repeating units." []
synonym: "polyaryleneethynylenes" RELATED [SUBMITTER:]
synonym: "poly(aryleneethynylene)" RELATED [ChEBI:]
synonym: "polyaryleneethynylene" RELATED [SUBMITTER:]
synonym: "poly(aryleneethynylene)s" RELATED [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53674
name: poly(naphthalene-1,4-diylethynediyl)
def: "A polymer composed of repeating 1-ethynylnaphthalene units." []
synonym: "poly(naphthalene-1,4-diylethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C12H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53673

[Term]
id: CHEBI:61408
name: poly(aryleneethynylene) polymer
def: "A polymer, composed of poly(aryleneethynylene) macromolecules." []
synonym: "polyaryleneethynylenes" RELATED [ChEBI:]
synonym: "poly(aryleneethynylene)s" RELATED [ChEBI:]
synonym: "poly(aryleneethynylene)" RELATED [ChEBI:]
synonym: "polyaryleneethynylene" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53681
name: ionomer macromolecule
def: "A macromolecule that contain both neutral and charged repeating units." []
synonym: "ionomers" RELATED [SUBMITTER:]
synonym: "ionomer" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53682
name: nafion macromolecule
def: "An ionomer macromolecule formed by incorporating perfluorovinyl ether groups terminated with sulfonate groups onto a tetrafluoroethylene (Teflon) backbone." []
synonym: "Perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether)-tetrafluoroethylene copolymer" RELATED [ChemIDplus:]
synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" RELATED [SUBMITTER:]
synonym: "Nafion-H" RELATED [SUBMITTER:]
synonym: "nafion" RELATED [ChEBI:]
synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" RELATED [ChemIDplus:]
synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" RELATED [ChemIDplus:]
is_a: CHEBI:53681
is_a: CHEBI:53310

[Term]
id: CHEBI:61428
name: nafion polymer
def: "An ionomer, composed of nafion macromolecules." []
synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" RELATED [ChEBI:]
synonym: "Perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether)-tetrafluoroethylene copolymer" RELATED [ChEBI:]
synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" RELATED [ChEBI:]
synonym: "nafion" RELATED [ChEBI:]
synonym: "Nafion-H" RELATED [ChEBI:]
synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" RELATED [ChEBI:]
is_a: CHEBI:60804
is_a: CHEBI:61427

[Term]
id: CHEBI:61427
name: ionomer
def: "A polymer, composed of ionomer macromolecules." []
synonym: "ionomers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53689
name: hyperbranched macromolecule
def: "A macromolecule having many branched main chains attached to the backbone." []
synonym: "hyper-branched macromolecule" RELATED [ChEBI:]
synonym: "hyperbranched macromolecules" RELATED [ChEBI:]
synonym: "hyper-branched macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61419
name: hyperbranched polymer
def: "A polymer, composed of hyperbranched macromolecules." []
synonym: "hyperbranched polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53710
name: conjugated macromolecule
def: "A macromolecule composed of a main chain containing a sequence of conjugated multiple bonds." []
synonym: "conjugated macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61422
name: conjugated polymer
def: "A polymer, composed of conjugated macromolecules." []
synonym: "conjugated polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53720
name: poly(sulfide) macromolecule
def: "A macromolecule containing sulfur-sulfur linkages in the backbone." []
synonym: "poly(sulfide)" RELATED [ChEBI:]
synonym: "poly(sulphide)" RELATED [ChEBI:]
synonym: "polysulfides" RELATED [SUBMITTER:]
synonym: "poly(sulfide)s" RELATED [SUBMITTER:]
synonym: "polysulfide" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61418
name: poly(sulfide) polymer
def: "A polymer, composed of poly(sulfide) macrmolecules." []
synonym: "poly(sulfide)" RELATED [ChEBI:]
synonym: "polysulfides" RELATED [ChEBI:]
synonym: "poly(sulphide)" RELATED [ChEBI:]
synonym: "polysulfide" RELATED [ChEBI:]
synonym: "poly(sulfide)s" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53803
name: atactic macromolecule
def: "A macromolecule in which the substituents are placed randomly along the backbone." []
synonym: "atactic macromolecule" EXACT [SUBMITTER:]
synonym: "atactic macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61376
name: atactic polymer
def: "A polymer, composed of atactic macromolecules." []
synonym: "atactic polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53804
name: isotactic macromolecule
def: "A polymer in which all the substituents are located on the same side of the backbone." []
synonym: "isotactic macromolecules" RELATED [ChEBI:]
synonym: "isotactic macromolecule" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61373
name: isotactic polymer
def: "A polymer, composed of isotactic macromolecules." []
synonym: "isotactic polymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:53805
name: syndiotactic macromolecule
def: "A macromolecule in which the substituents are located on alternate sides of the backbone" []
synonym: "syndiotactic macromolecules" RELATED [ChEBI:]
synonym: "syntactic macromolecule" RELATED [SUBMITTER:]
synonym: "syndiotactic macromolecule" EXACT [SUBMITTER:]
synonym: "syntactic macromolecules" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:61374
name: syndiotactic polymer
def: "A polymer, composed of syndiotactic macromolecules." []
synonym: "syntactic polymers" RELATED [ChEBI:]
synonym: "syndiotactic polymers" RELATED [ChEBI:]
synonym: "syntactic polymer" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:60027
name: polymer
def: "A polymer is a mixture, which is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.." []
synonym: "Polymer" EXACT [ChEBI:]
synonym: "Kunststoff" RELATED [ChEBI:]
is_a: CHEBI:60004

[Term]
id: CHEBI:60746
name: acrylic polymer
def: "A polymer, composed of acrylic macromolecules." []
synonym: "polyacrylate" RELATED [ChEBI:]
synonym: "poly(acrylics)" RELATED [ChEBI:]
synonym: "polyacrylic" RELATED [ChEBI:]
synonym: "polyacrylates" RELATED [ChEBI:]
synonym: "poly(acrylic)s" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:60766
name: polyacrylamide polymer
def: "An acrylic polymer, composed of polyacrylamide macromolecules." []
synonym: "polyacrylamides" RELATED [ChEBI:]
synonym: "poly(acrylamides)" RELATED [ChEBI:]
synonym: "polyacrylamide" RELATED [ChEBI:]
synonym: "poly(acrylamide)s" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:60881
name: poly(N-dodecylacrylamide) polymer
def: "A polyacrylamide polymer, composed of poly(N-dodecylacrylamide) macromolecules." []
synonym: "poly(N-dodecyl-acrylamide)" RELATED [ChEBI:]
synonym: "poly-N-dodecyl-acrylamide" RELATED [ChEBI:]
synonym: "poly(N-dodecyl acrylamide)" RELATED [ChEBI:]
synonym: "poly(N-dodecylacrylamide)" RELATED [ChEBI:]
is_a: CHEBI:60766

[Term]
id: CHEBI:61180
name: deuterated poly(methyl methacrylate) polymer
def: "An acrylic polymer, composed of deuterated poly(methyl methacrylate) macromolecules." []
synonym: "deuterated PMMAs" RELATED [ChEBI:]
synonym: "deuterated poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "deuterated poly(methyl methacrylate)s" RELATED [ChEBI:]
synonym: "deuterated polymethyl methacrylates" RELATED [ChEBI:]
synonym: "deuterated polymethyl methacrylate" RELATED [ChEBI:]
is_a: CHEBI:60746

[Term]
id: CHEBI:60804
name: copolymer
def: "A polymer, composed of copolymer macromolecules." []
synonym: "co-polymer" RELATED [ChEBI:]
synonym: "co-polymers" RELATED [ChEBI:]
synonym: "copolymers" RELATED [ChEBI:]
is_a: CHEBI:60027

[Term]
id: CHEBI:28798
name: rubber particle
alt_id: CHEBI:8905
alt_id: CHEBI:26584
def: "A polymer consisting of cis-linked prenyl units." []
synonym: "Rubber particle" EXACT [KEGG COMPOUND:]
synonym: "Rubber" RELATED [KEGG COMPOUND:]
synonym: "Rubber (all-cis)" RELATED [KEGG COMPOUND:]
is_a: CHEBI:60027

[Term]
id: CHEBI:51134
name: acrylic macromolecule
def: "A homopolymer macromolecule prepared from acrylic acid or a derivative of acrylic acid." []
synonym: "polyacrylate" RELATED [ChEBI:]
synonym: "polyacrylic" RELATED [ChEBI:]
synonym: "poly(acrylics)" RELATED [ChEBI:]
synonym: "polyacrylates" RELATED [ChEBI:]
synonym: "poly(acrylic)s" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:51133
name: poly(acrylic acid) macromolecule
def: "An acrylic macromolecule, composed of acrylic acid repeating units." []
synonym: "polyacrylic acid" RELATED [ChemIDplus:]
synonym: "PAA" RELATED [ChEBI:]
synonym: "poly(1-carboxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyakrylsaeure" RELATED [ChEBI:]
synonym: "Polyacrylsaeure" RELATED [ChEBI:]
synonym: "(C3H4O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53205
name: poly(methyl methacrylate) macromolecule
def: "A macromolecule composed of repeating methyl methacrylate units." []
synonym: "poly(methyl 2-methylpropenoate)" RELATED [ChEBI:]
synonym: "Polymethyl methacrylate" RELATED [ChemIDplus:]
synonym: "Methyl methacrylate resin" RELATED [NIST Chemistry WebBook:]
synonym: "Methyl methacrylate polymer" RELATED [NIST Chemistry WebBook:]
synonym: "Poly(methyl methacrylate)" RELATED [ChemIDplus:]
synonym: "poly(methylmethacrylate)" RELATED [ChEBI:]
synonym: "Plexiglas" RELATED [ChemIDplus:]
synonym: "polymethyl-methacrylate" RELATED [ChEBI:]
synonym: "poly[1-(methoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "Methyl methacrylate homopolymer" RELATED [ChemIDplus:]
synonym: "PMMA" RELATED [ChemIDplus:]
synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" RELATED [ChemIDplus:]
synonym: "poly(methyl-methacrylate)" RELATED [ChEBI:]
synonym: "polymethylmethacrylate" RELATED [ChEBI:]
synonym: "Methacrylic acid methyl ester polymers" RELATED [ChemIDplus:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53221
name: poly(ethyl methacrylate) macromolecule
def: "An acrylic macromolecule composed of repeating ethyl methacrylate units." []
synonym: "poly(ethyl 2-methylpropenoate)" RELATED [ChEBI:]
synonym: "poly(ethyl-methacrylate)" RELATED [ChEBI:]
synonym: "poly[1-(ethoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethyl methacrylate)" RELATED [ChEBI:]
synonym: "PEM" RELATED [SUBMITTER:]
synonym: "Ethyl 2-methyl-2-propenoate homopolymer" RELATED [ChemIDplus:]
synonym: "polyethyl methacrylate" RELATED [ChEBI:]
synonym: "PEMA" RELATED [SUBMITTER:]
synonym: "Poly(ethylmethacrylate)" RELATED [ChemIDplus:]
synonym: "polyethylmethacrylate" RELATED [ChEBI:]
synonym: "polyethyl-methacrylate" RELATED [ChEBI:]
synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53287
name: poly(stearyl methacrylate) macromolecule
def: "A macromolecule composed of repeating octadecyl isobutyrate groups." []
synonym: "poly(stearylmethacrylate)" RELATED [SUBMITTER:]
synonym: "polystearyl methacrylate" RELATED [SUBMITTER:]
synonym: "polystearylmethacrylate" RELATED [SUBMITTER:]
synonym: "poly(stearyl methacrylate)" RELATED [ChEBI:]
synonym: "PSMA" RELATED [SUBMITTER:]
synonym: "poly{1-methyl-1-[(octadecyloxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C24H48O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53299
name: poly[2-(acetoacetoxy)ethyl methacrylate] macromolecule
def: "A macromolecule composed of repeating 2-(acetoacetoxy)ethyl methacrylate units." []
synonym: "poly[2-(acetoacetoxy)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "poly-aaem" RELATED [SUBMITTER:]
synonym: "poly(1-{[2-(acetoacetyloxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" RELATED [SUBMITTER:]
synonym: "PAAEM" RELATED [SUBMITTER:]
synonym: "poly(acetoacetoxyethyl methacrylate)" RELATED [SUBMITTER:]
synonym: "PAEMA" RELATED [SUBMITTER:]
synonym: "poly(aaem)" RELATED [SUBMITTER:]
synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" RELATED [SUBMITTER:]
synonym: "(C10H14O5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53317
name: poly(butyl acrylate) macromolecule
def: "A macromolecule composed of repeating butyl propionate units." []
synonym: "PBA" RELATED [SUBMITTER:]
synonym: "poly(butyl acrylate)" RELATED [ChEBI:]
synonym: "poly[1-(butoxycarbonyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(nBA)" RELATED [ChEBI:]
synonym: "poly(butylacrylate)" RELATED [SUBMITTER:]
synonym: "polybutyl acrylate" RELATED [SUBMITTER:]
synonym: "Butyl acrylate homopolymer" RELATED [ChemIDplus:]
synonym: "2-Propenoic acid, butyl ester, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(butyl acetate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(n-butyl acrylate)" RELATED [ChEBI:]
synonym: "P(nBA)" RELATED [ChEBI:]
synonym: "polybutylacrylate" RELATED [SUBMITTER:]
synonym: "Poly(butyl acrylate)" RELATED [ChemIDplus:]
synonym: "(C9H18O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53321
name: poly(butyl methacrylate) macromolecule
def: "A macromolecule composed of repeating butyl isobutyrate units." []
synonym: "PBMA" RELATED [SUBMITTER:]
synonym: "Poly(butyl methacrylate)" RELATED [ChemIDplus:]
synonym: "Poly(n-butyl methacrylate)" RELATED [ChemIDplus:]
synonym: "Polybutyl methacrylate" RELATED [ChemIDplus:]
synonym: "poly[1-(butoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polybutylmethacrylate" RELATED [SUBMITTER:]
synonym: "poly(butyl methacrylate)" RELATED [NIST Chemistry WebBook:]
synonym: "poly(butyl methacrylate)" RELATED [ChEBI:]
synonym: "poly(butylmethacrylate)" RELATED [SUBMITTER:]
synonym: "Methacrylic acid, butyl ester homopolymer" RELATED [ChemIDplus:]
synonym: "Butyl 2-methyl-2-propenoate, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(butyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butyl methacrylate homopolymer" RELATED [ChemIDplus:]
synonym: "(C10H20O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53298
name: poly(N-acryloxysuccinimide) macromolecule
def: "A macromolecule composed of repeating N-acryloxysuccinimide units." []
synonym: "PNASI" RELATED [SUBMITTER:]
synonym: "poly(N-acryloxy succinimide)" RELATED [SUBMITTER:]
synonym: "polyNAS" RELATED [SUBMITTER:]
synonym: "poly(1-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-acryloxysuccinimide)" RELATED [ChEBI:]
synonym: "(C7H7NO4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53343
name: poly[2-(diethylamino)ethyl methacrylate] macromolecule
def: "A macromolecule composed of repeating 2-(diethylamino)ethyl isobutyrate units." []
synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(2-(diethylamino)ethyl methacrylate)" RELATED [SUBMITTER:]
synonym: "poly[2-(diethylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "PDEAEMA" RELATED [SUBMITTER:]
synonym: "poly[2-(diethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1-{[2-(diethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H19NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53345
name: poly[2-(diisopropylamino)ethyl methacrylate] macromolecule
def: "A macromolecule composed of repeating 2-(diisopropylamino)ethyl isobutyrate units." []
synonym: "poly{2-[bis(propan-2-yl)amino]ethyl methacrylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDPA" RELATED [SUBMITTER:]
synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" RELATED [SUBMITTER:]
synonym: "poly[2-(diisopropylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "poly[1-({2-[bis(propan-2-ylamino)]ethoxy}carbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" RELATED [SUBMITTER:]
synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" RELATED [SUBMITTER:]
synonym: "(C12H23NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53346
name: poly[2-(dimethylamino)ethyl methacrylate] macromolecule
def: "A macromolecule composed of repeating 2-(dimethylamino)ethyl isobutyrate units." []
synonym: "poly[2-(dimethylamino)ethyl methacrylate]" RELATED [ChEBI:]
synonym: "PDMAEMA" RELATED [SUBMITTER:]
synonym: "poly(1-{[2-(dimethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[2-(dimethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-(dimethylamino)ethyl methacrylate)" RELATED [SUBMITTER:]
synonym: "poly[2-(dimethylamino)ethylmethacrylate]" RELATED [SUBMITTER:]
synonym: "poly(2-(dimethylamino)ethylmethacrylate)" RELATED [SUBMITTER:]
synonym: "(C8H15NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53361
name: poly(ethoxyethyl acrylate) macromolecule
def: "A macromolecule composed of repeating ethoxyethyl propionate units." []
synonym: "polyethoxyethylacrylate" RELATED [SUBMITTER:]
synonym: "poly(ethoxyethyl acrylate)" RELATED [ChEBI:]
synonym: "poly(ethoxyethylacrylate)" RELATED [SUBMITTER:]
synonym: "PEEA" RELATED [SUBMITTER:]
synonym: "polyethoxyethyl acrylate" RELATED [SUBMITTER:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53362
name: poly(1-ethoxyethyl acrylate) macromolecule
def: "A macromolecule composed of repeating 1-ethoxyethyl propionate units." []
synonym: "poly(1-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly{1-[(1-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1-ethoxyethylacrylate)" RELATED [SUBMITTER:]
synonym: "poly(1-ethoxyethyl acrylate)" RELATED [ChEBI:]
synonym: "(C7H12O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53361

[Term]
id: CHEBI:53363
name: poly(2-ethoxyethyl acrylate) macromolecule
def: "A macromolecule composed of repeating 2-ethoxyethyl propionate units." []
synonym: "poly{1-[(2-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-ethoxyethylacrylate)" RELATED [SUBMITTER:]
synonym: "poly(2-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-ethoxyethyl acrylate)" RELATED [ChEBI:]
synonym: "(C9H18O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53361

[Term]
id: CHEBI:53377
name: poly(glycerol 1-O-monomethacrylate) macromolecule
def: "A macromolecule composed of repeating 1,2-dihydroxyethyl 2-methylpropanoate units." []
synonym: "polyglycerol monomethacrylate" RELATED [SUBMITTER:]
synonym: "PGMA" RELATED [SUBMITTER:]
synonym: "poly(glycerol monomethacrylate)" RELATED [ChEBI:]
synonym: "poly(1,2-dihydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly{1-[(1,2-dihydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyglycerylmethacrylate" RELATED [ChemIDplus:]
synonym: "poly(glycerolmonomethacrylate)" RELATED [SUBMITTER:]
synonym: "poly(glycerol 1-O-monomethacrylate)" RELATED [ChEBI:]
synonym: "(C6H10O4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53382
name: poly(2-ethylhexyl methacrylate) macromolecule
def: "A macromolecule composed of repeating 2-ethylhexyl 2-methylpropanoate units." []
synonym: "poly(2-ethylhexyl methacrylate)" RELATED [ChEBI:]
synonym: "poly(2-ethylhexyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHEMA" RELATED [SUBMITTER:]
synonym: "polyhexyl ethyl methacrylate" RELATED [SUBMITTER:]
synonym: "poly(hexylethylmethacrylate)" RELATED [SUBMITTER:]
synonym: "poly(hexyl ethylmethacrylate)" RELATED [SUBMITTER:]
synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" RELATED [ChemIDplus:]
synonym: "poly(1-{[(2-ethylhexyl)oxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C12H22O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53497
name: poly(butyl 2-cyanoacrylate) macromolecule
def: "A macromolecule composed of repeating butyl 2-cyanopropanoate units." []
synonym: "poly(butylcyanoacrylate)" RELATED [SUBMITTER:]
synonym: "poly(butyl 2-cyanoacrylate)" RELATED [ChEBI:]
synonym: "PBCA" RELATED [SUBMITTER:]
synonym: "poly(butyl cyanoacrylate)" RELATED [SUBMITTER:]
synonym: "polybutylcyanoacrylate" RELATED [SUBMITTER:]
synonym: "(C8H11NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53583
name: poly[N-2-(hydroxypropyl) methacrylamide] macromolecule
def: "A macromolecule composed of repeating 1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene units." []
synonym: "Duxon" RELATED [ChemIDplus:]
synonym: "poly{1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-(2-hydroxypropyl)-2-methylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[N-2-(hydroxypropyl)methacrylamide]" RELATED [SUBMITTER:]
synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" RELATED [SUBMITTER:]
synonym: "poly[N-2-(hydroxypropyl) methacrylamide]" RELATED [ChEBI:]
synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" RELATED [SUBMITTER:]
synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" RELATED [ChemIDplus:]
synonym: "(C7H13NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53584
name: poly(N,N-diethylacrylamide) macromolecule
def: "A macromolecule composed of repeating diethylcarbamoylethylene units." []
synonym: "poly(N,N-diethylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N,N-diethyl acrylamide)" RELATED [SUBMITTER:]
synonym: "polyDEAm" RELATED [SUBMITTER:]
synonym: "PDEAm" RELATED [SUBMITTER:]
synonym: "poly[1-(diethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDEAAm" RELATED [SUBMITTER:]
synonym: "polyDEAAm" RELATED [SUBMITTER:]
synonym: "poly(N,N-diethylacrylamide)" RELATED [ChEBI:]
synonym: "(C7H13NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53585
name: poly(N,N-dimethylacrylamide) macromolecule
def: "A macromolecule composed of repeating dimethylcarbamoylethylene units." []
synonym: "poly(N,N-dimethyl acrylamide)" RELATED [SUBMITTER:]
synonym: "poly(N,N-dimethylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[1-(dimethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N,N-dimethylacrylamide)" RELATED [ChEBI:]
synonym: "PDMAM" RELATED [SUBMITTER:]
synonym: "(C5H9NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53625
name: poly(spiropyran methacrylate) macromolecule
def: "A macromolecule composed of repeating 1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene units." []
synonym: "poly(1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(spiropyran methacrylate)" RELATED [ChEBI:]
synonym: "(C23H23NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53656
name: polyacrylamide macromolecule
def: "An acrylic macromolecule prepared from acrylamide or a derivative of acrylamide." []
synonym: "polyacrylamide" RELATED [ChEBI:]
synonym: "poly(acrylamide)s" RELATED [SUBMITTER:]
synonym: "polyacrylamides" RELATED [SUBMITTER:]
synonym: "poly(acrylamides)" RELATED [SUBMITTER:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53381
name: poly(hexafluorobutyl methacrylamide) macromolecule
def: "A macromolecule composed of repeating N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylpropanamide units." []
synonym: "poly{1-[(1,1,2,2,3,3-hexafluorobutyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(hexafluorobutyl methacrylamide)" RELATED [ChEBI:]
synonym: "poly(hexafluorobutylmethacrylamide)" RELATED [SUBMITTER:]
synonym: "PHFBMA" RELATED [SUBMITTER:]
synonym: "polyhexafluorobutyl methacrylamide" RELATED [SUBMITTER:]
synonym: "poly[N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylacrylamide]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H9F6NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656

[Term]
id: CHEBI:53300
name: poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] macromolecule
def: "A macromolecule composed of repeating 2-methyl-2-propionamidopropane-1-sulfonic acid units." []
synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [ChEBI:]
synonym: "Polyacrylamidomethylpropane sulfonic acid" RELATED [ChemIDplus:]
synonym: "poly{1-[(2-methyl-1-sulfopropan-2-yl)carbamoyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAMPSA" RELATED [SUBMITTER:]
synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" RELATED [ChemIDplus:]
synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" RELATED [SUBMITTER:]
synonym: "(C7H13NO4S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656

[Term]
id: CHEBI:53301
name: poly(N-n-propylacrylamide) macromolecule
def: "A macromolecule composed of repeating (propylcarbamoyl)ethylene units." []
synonym: "poly[1-(propylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PNNPAM" RELATED [SUBMITTER:]
synonym: "poly(N-n-propylacrylamide)" RELATED [ChEBI:]
synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656

[Term]
id: CHEBI:51135
name: poly(acrylamide) macromolecule
def: "A macromolecule composed of repeating 1-carbamoylethylene units." []
synonym: "Polyacrylamid" RELATED [ChEBI:]
synonym: "poly(acrylamide)" RELATED [NIST Chemistry WebBook:]
synonym: "PAM" RELATED [ChemIDplus:]
synonym: "poly(1-carbamoylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(acrylamide)" RELATED [ChEBI:]
synonym: "Polyakrylamid" RELATED [ChEBI:]
synonym: "acrylamide homopolymer" RELATED [ChemIDplus:]
synonym: "poly(2-propenamide)" RELATED [ChemIDplus:]
synonym: "polyacrylamide" RELATED [ChEBI:]
synonym: "PAAm" RELATED [ChEBI:]
synonym: "acrylamide polymer" RELATED [ChemIDplus:]
synonym: "(C3H5NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656

[Term]
id: CHEBI:53234
name: poly(N-isopropylacrylamide) macromolecule
def: "An acrylic macromolecule, arising from poymerisation of N-isopropylamide." []
synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" RELATED [ChemIDplus:]
synonym: "poly(NIPAM)" RELATED [SUBMITTER:]
synonym: "PNIPAM" RELATED [SUBMITTER:]
synonym: "Poly-N-isopropylacrylamide" RELATED [ChemIDplus:]
synonym: "poly(N-isopropyl-acrylamide)" RELATED [SUBMITTER:]
synonym: "poly[1-(isopropylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-isopropylacrylamide)" RELATED [ChEBI:]
synonym: "PNIPAAm" RELATED [SUBMITTER:]
synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51135

[Term]
id: CHEBI:53719
name: poly(N-dodecylacrylamide) macromolecule
def: "A macromolecule composed of repeating 1-(dodecylcarbamoyl)ethylene units." []
synonym: "poly(N-dodecyl acrylamide)" RELATED [SUBMITTER:]
synonym: "poly(N-dodecylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly-N-dodecyl-acrylamide" RELATED [SUBMITTER:]
synonym: "poly[1-(dodecylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-dodecyl-acrylamide)" RELATED [SUBMITTER:]
synonym: "poly(N-dodecylacrylamide)" RELATED [ChEBI:]
synonym: "(C15H29NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53656

[Term]
id: CHEBI:53736
name: deuterated poly(methyl methacrylate) macromolecule
def: "A macromolecule composed of repeating methyl methacrylate units in which some of the hydrogen atoms have been replaced by deuterium atoms." []
synonym: "deuterated poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "deuterated poly(methyl methacrylate)s" RELATED [ChEBI:]
synonym: "deuterated polymethyl methacrylates" RELATED [ChEBI:]
synonym: "deuterated PMMAs" RELATED [SUBMITTER:]
synonym: "deuterated polymethyl methacrylate" RELATED [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53737
name: d8-PMMA macromolecule
def: "A macromolecule composed of repeating fully deuterated methyl methacrylate units." []
synonym: "poly[1-((2)H3)methyl-1-{[((2)H3)methyloxy]carbonyl}((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "d8-PMMA" RELATED [ChEBI:]
synonym: "perdeuterated poly(methyl methacrylate)" RELATED [ChEBI:]
synonym: "poly[((2)H3)methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53736

[Term]
id: CHEBI:53738
name: d5-PMMA macromolecule
def: "A macromolecule composed of repeating methyl methacrylate units in which the five hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." []
synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methyl((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "d5-PMMA" RELATED [ChEBI:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53736

[Term]
id: CHEBI:53739
name: d3-PMMA macromolecule
def: "A macromolecule composed of repeating methyl methacrylate units in which three of the hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." []
synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "d3-PMMA" RELATED [ChEBI:]
synonym: "poly[methyl 2-((2)H3)methylacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53736

[Term]
id: CHEBI:53310
name: copolymer macromolecule
alt_id: CHEBI:53178
def: "A macromolecule derived from two or more species of monomer." []
synonym: "copolymer" RELATED [ChEBI:]
synonym: "co-polymer" RELATED [SUBMITTER:]
synonym: "co-polymers" RELATED [SUBMITTER:]
synonym: "copolymers" RELATED [SUBMITTER:]
synonym: "heteropolymer" RELATED [ChEBI:]
synonym: "heteropolymers" RELATED [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53511
name: block copolymer
def: "A polymer which is composed of two or more blocks of homopolymers in a linear sequence." []
synonym: "block copolymers" RELATED [ChEBI:]
synonym: "block co-polymer" RELATED [SUBMITTER:]
synonym: "block co-polymers" RELATED [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53512
name: diblock copolymer
def: "A polymer composed of two blocks of homopolymers in a linear sequence." []
synonym: "diblock copolymers" RELATED [ChEBI:]
synonym: "di-block co-polymers" RELATED [ChEBI:]
synonym: "di-block copolymers" RELATED [ChEBI:]
synonym: "di-block co-polymer" RELATED [SUBMITTER:]
synonym: "di-block copolymer" RELATED [SUBMITTER:]
is_a: CHEBI:53511

[Term]
id: CHEBI:53539
name: polymethylene-block-polystyrene
def: "A diblock copolymer composed of methylene and ethyl benzene units." []
synonym: "poly(methylene-block-styrene)" RELATED [SUBMITTER:]
synonym: "polymethylene-b-polystyrene" RELATED [ChEBI:]
synonym: "PM-block-PS" RELATED [SUBMITTER:]
synonym: "PM-b-PS" RELATED [SUBMITTER:]
synonym: "polymethylene-block-polystyrene" EXACT [SUBMITTER:]
synonym: "poly(methylene-b-styrene)" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53545
name: poly(oxyethylene)-block-polystyrene
def: "A diblock copolymer composed of adjacent blocks of poly(oxyethylene) and polystyrene." []
synonym: "PSS-PEO" RELATED [SUBMITTER:]
synonym: "polystyrene-b-poly(ethylene glycol)" RELATED [SUBMITTER:]
synonym: "polystyrene-block-poly(ethylene oxide)" RELATED [SUBMITTER:]
synonym: "PEO-PSS" RELATED [SUBMITTER:]
synonym: "polystyrene-b-poly(ethylene oxide)" RELATED [SUBMITTER:]
synonym: "PSS-PEG" RELATED [SUBMITTER:]
synonym: "PEG-b-PSS" RELATED [SUBMITTER:]
synonym: "PEO-b-PSS" RELATED [SUBMITTER:]
synonym: "PSS-b-PEO" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol)-b-polystyrene" RELATED [SUBMITTER:]
synonym: "PSS-b-PEG" RELATED [SUBMITTER:]
synonym: "polystyrene-block-poly(ethylene glycol)" RELATED [SUBMITTER:]
synonym: "PEG-PSS" RELATED [SUBMITTER:]
synonym: "poly(ethylene glycol)-block-polystyrene" RELATED [SUBMITTER:]
synonym: "poly(ethylene oxide)-b-polystyrene" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53546
name: polystyrene-block-poly(acrylic acid)
def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(acrylic acid)." []
synonym: "PSS-block-PAA" RELATED [SUBMITTER:]
synonym: "poly(acrylic acid)-b-polystyrene" RELATED [SUBMITTER:]
synonym: "polystyrene-b-poly(acrylic acid)" RELATED [SUBMITTER:]
synonym: "PAA-b-PSS" RELATED [SUBMITTER:]
synonym: "PSS-PAA" RELATED [SUBMITTER:]
synonym: "PSS-b-PAA" RELATED [SUBMITTER:]
synonym: "PAA-block-PSS" RELATED [SUBMITTER:]
synonym: "PAA-PSS" RELATED [SUBMITTER:]
synonym: "poly(acrylic acid)-block-polystyrene" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53574
name: poly(methyl methacrylate)-block-polystyrene
def: "A diblock copolymer composed of adjacent blocks of poly(methyl methacrylate) and polystyrene." []
synonym: "poly(methyl methacrylate)-block-poly(styrene)" RELATED [SUBMITTER:]
synonym: "PMMA-b-PS" RELATED [SUBMITTER:]
synonym: "PS-b-PMMA" RELATED [SUBMITTER:]
synonym: "PS-block-PMMA" RELATED [SUBMITTER:]
synonym: "polystyrene-block-poly(methyl methacrylate)" RELATED [SUBMITTER:]
synonym: "PMMA-block-PS" RELATED [SUBMITTER:]
synonym: "poly(styrene)-block-poly(methyl methacrylate)" RELATED [SUBMITTER:]
synonym: "C13H16O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53582
name: polystyrene-block-poly(N-isopropylacrylamide)
def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(N-isopropylacrylamide)." []
synonym: "PNIPAm-block-PS" RELATED [SUBMITTER:]
synonym: "PS-block-PNIPAm" RELATED [SUBMITTER:]
synonym: "poly(styrene)-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-block-poly(styrene)" RELATED [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-b-polystyrene" RELATED [SUBMITTER:]
synonym: "PNIPAm-b-PS" RELATED [SUBMITTER:]
synonym: "PS-b-PNIPAm" RELATED [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-b-poly(styrene)" RELATED [SUBMITTER:]
synonym: "polystyrene-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:]
synonym: "poly(styrene)-block-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-block-polystyrene" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53695
name: poly(methyl acrylate-block-deuterated styrene)
def: "A diblock copolymer composed of adjacent blocks of poly(methyl acrylate) and deuterated polystyrene." []
synonym: "poly(methyl acrylate)-block-deuterated-poly(styrene)" RELATED [SUBMITTER:]
synonym: "deuterated poly(styrene)-b-poly(methyl acrylate)" RELATED [SUBMITTER:]
synonym: "poly(methyl acrylate)-b-deuterated poly(styrene)" RELATED [SUBMITTER:]
synonym: "deuterated polystyrene-b-poly(methyl acrylate)" RELATED [SUBMITTER:]
synonym: "poly(deuterated styrene-b-methyl acrylate)" RELATED [SUBMITTER:]
synonym: "PMA-block-dPS" RELATED [SUBMITTER:]
synonym: "dPS-b-PMA" RELATED [SUBMITTER:]
synonym: "poly(methyl acrylate-b-deuterated styrene)" RELATED [SUBMITTER:]
synonym: "PMA-b-dPS" RELATED [SUBMITTER:]
synonym: "poly(methyl acrylate)-b-deuterated-polystyrene" RELATED [SUBMITTER:]
synonym: "dPS-block-PMA" RELATED [SUBMITTER:]
synonym: "poly(methyl acrylate)-block-deuterated-polystyrene" RELATED [SUBMITTER:]
synonym: "deuterated poly(styrene)-block-poly(methyl acrylate)" RELATED [SUBMITTER:]
synonym: "poly(deuterated styrene-block-methyl acrylate)" RELATED [SUBMITTER:]
synonym: "deuterated polystyrene-block-poly(methyl acrylate)" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53761
name: methoxypoly(ethylene glycol)-block-poly(glycerol 1-O-monomethacrylate)
def: "A diblock copolymer composed of adjacent blocks of poly(ethylene glycol) and poly(glycerol 1-O-monomethacrylate)." []
synonym: "PGMA-block-MPEG" RELATED [SUBMITTER:]
synonym: "methoxypoly(ethylene glycol)--block-poly(glycerol monomethacrylate)" RELATED [SUBMITTER:]
synonym: "MPEG-b-PGMA" RELATED [SUBMITTER:]
synonym: "PGMA-b-MPEG" RELATED [SUBMITTER:]
synonym: "MPEG-block-PGMA" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:55338
name: polystyrene-block-poly(2-vinylpyridine)
def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(2-vinylpyridine)." []
synonym: "PS-b-P2VP" RELATED [SUBMITTER:]
synonym: "polystyrene-b-poly(2-vinylpyridine)" RELATED [SUBMITTER:]
synonym: "poly(2-vinylpyridine)-b-polystyrene" RELATED [SUBMITTER:]
synonym: "P2VP-block-PS" RELATED [SUBMITTER:]
synonym: "poly(2-vinylpyridine)-block-polystyrene" RELATED [SUBMITTER:]
synonym: "PS-block-P2VP" RELATED [SUBMITTER:]
synonym: "P2VP-b-PS" RELATED [SUBMITTER:]
is_a: CHEBI:53512

[Term]
id: CHEBI:63044
name: jeffamine monoamine
def: "Any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisation." []
synonym: "jeffamine M-series" RELATED [SUBMITTER:]
synonym: "jeffamine monoamines" RELATED [ChEBI:]
synonym: "jeffamine M series" RELATED [ChEBI:]
synonym: "C6H15NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53512

[Term]
id: CHEBI:53513
name: triblock copolymer
def: "A polymer composed of three blocks of homopolymers in a linear sequence." []
synonym: "tri-block co-polymers" RELATED [ChEBI:]
synonym: "tri-block co-polymer" RELATED [SUBMITTER:]
synonym: "triblock copolymers" RELATED [ChEBI:]
synonym: "tri-block copolymer" RELATED [SUBMITTER:]
synonym: "tri-block copolymers" RELATED [ChEBI:]
is_a: CHEBI:53511

[Term]
id: CHEBI:53514
name: pluronic
def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) flanked by two hydrophilic chains of poly(ethylene oxide)." []
synonym: "PEO-block-PPO-block-PEO" RELATED [SUBMITTER:]
synonym: "PEO-b-PPO-b-PEO" RELATED [SUBMITTER:]
synonym: "poloxamers" RELATED [SUBMITTER:]
synonym: "pluronics" RELATED [SUBMITTER:]
synonym: "poloxamer" RELATED [SUBMITTER:]
is_a: CHEBI:53513

[Term]
id: CHEBI:53515
name: pluronic P-123
def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH." []
synonym: "Pluronic P123" RELATED [SUBMITTER:]
synonym: "Ethylene glycol-propylene glycol block copolymer" RELATED [ChemIDplus:]
synonym: "Propylene oxide ethylene oxide block polymer" RELATED [ChemIDplus:]
synonym: "Polyoxypropylene-polyoxyethylene block copolymer" RELATED [ChemIDplus:]
synonym: "Block polyethylene-polypropylene glycol" RELATED [ChemIDplus:]
synonym: "Poloxamer" RELATED INN [ChemIDplus:]
synonym: "Block polyoxyethylene-polyoxypropylene" RELATED [ChemIDplus:]
synonym: "InChI=1S/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=OQNWUUGFAWNUME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:53514

[Term]
id: CHEBI:53715
name: poly(styrene)-block-poly(butadiene)-block-poly(styrene)
def: "A triblock copolymer composed of a central polybutadiene chain flanked on each side by polystyrene chains." []
synonym: "polystyrene-block-polybutadiene-block-polystyrene" RELATED [SUBMITTER:]
synonym: "poly(styrene)-b-poly(butadiene)-b-poly(styrene)" RELATED [SUBMITTER:]
synonym: "polystyrene-b-polybutadiene-b-polystyrene" RELATED [SUBMITTER:]
synonym: "PS-block-PBD-block-PS" RELATED [SUBMITTER:]
synonym: "PS-b-PBD-b-PS" RELATED [SUBMITTER:]
is_a: CHEBI:53513

[Term]
id: CHEBI:63066
name: jeffamine diamine
def: "Any one of a class of di- or tri-block copolymers with a structure consisting of a primary amino group attached to each end of a polyether backbone based on blocks of butylene oxide, propylene oxide or both propylene oxide and ethylene oxide. Molecular weights are typically of the order of 200-4000. The compounds are used in protein crystallisation." []
synonym: "jeffamine diamines" RELATED [ChEBI:]
is_a: CHEBI:53511

[Term]
id: CHEBI:53516
name: statistical copolymer
def: "A copolymer in which the sequential distribution of the monomeric units obeys known statistical laws." []
synonym: "statistical co-polymers" RELATED [ChEBI:]
synonym: "statistical copolymers" RELATED [ChEBI:]
synonym: "statistical co-polymer" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53517
name: alternating copolymer
def: "A copolymer comprising two species of monomer distributed in an alternating sequence." []
synonym: "alternating copolymers" RELATED [ChEBI:]
synonym: "alternating co-polymers" RELATED [ChEBI:]
synonym: "alternating co-polymer" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53519
name: graft copolymer
def: "A copolymer comprising molecules with one or more species of block connected to the main chain as side chains. The side chains contain at least one different species of monomer to the main chain." []
synonym: "graft co-polymer" RELATED [SUBMITTER:]
synonym: "graft co-polymers" RELATED [ChEBI:]
synonym: "graft copolymers" RELATED [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53520
name: periodic copolymer
def: "A copolymer consisting of macromolecules comprising more than two species of monomeric units in regular sequence." []
synonym: "periodic co-polymers" RELATED [ChEBI:]
synonym: "periodic co-polymer" RELATED [SUBMITTER:]
synonym: "periodic copolymers" RELATED [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53521
name: random copolymer
def: "A copolymer consisting of macromolecules in which the probability of finding a given monomeric unit at any given site in the chain is independent of the nature of the adjacent units." []
synonym: "random co-polymers" RELATED [ChEBI:]
synonym: "random co-polymer" RELATED [SUBMITTER:]
synonym: "random copolymers" RELATED [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53523
name: poly(2-hydroxyethyl methylacrylate-co-acrylic acid)
def: "A copolymer composed of 2-hydroxyethyl 2-methylpropanoate and propanoic acid units." []
synonym: "poly(HEMA-co-AA)" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53524
name: poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene)
def: "A polymer composed of repeating 2-[(E)-2-(3-ethenylphenyl)ethenyl]-1,4-bis(octyloxy)benzene units." []
synonym: "poly(PmPV-co-DOctOPV)" RELATED [SUBMITTER:]
synonym: "poly(m-phenylene vinylene-co-2,5-dioctyloxy-p-phenylene vinylene)" RELATED [SUBMITTER:]
synonym: "poly(PmPV-DOctOPV)" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53525
name: poly(styrene-co-methacrylic acid)
def: "A copolymer composed of 2-methylpropanoic acid and ethylbenzene units." []
synonym: "PS-MAA" RELATED [SUBMITTER:]
synonym: "poly(st-co-MAA)" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53716
name: poly(fluorene-co-phenylene)
def: "A copolymer composed of repeating substituted or unsubstituted fluorene and phenylene units." []
synonym: "poly(fluorene-co-phenylene)s" RELATED [SUBMITTER:]
synonym: "polyfluorene-co-polyphenylene" RELATED [SUBMITTER:]
synonym: "polyfluorene-co-polyphenylenes" RELATED [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53717
name: poly(fluorene-2,7-diyl-co-1,4-phenylene)
def: "A copolymer composed of unsubstituted 2,7-fluorene and 1,4-phenylene units." []
is_a: CHEBI:53716

[Term]
id: CHEBI:55314
name: poly(N,N'-methylenebisacrylamide-co-methacrylic acid)
def: "A copolymer composed of repeating N-(propanamidomethyl)propanamide and 2-methylpropanoic acid units." []
synonym: "poly(MBA-co-MAA)" RELATED [SUBMITTER:]
synonym: "poly(MA-co-MBA)" RELATED [SUBMITTER:]
synonym: "poly(methacrylic acid-co-N,N'-methylenebisacrylamide)" RELATED [SUBMITTER:]
synonym: "C11H18N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53199
name: poly(amido amine)
def: "A polymer composed of amino (-NH2) and amido  (-C(=O)NH-) units." []
synonym: "polyamidoamine" RELATED [ChEBI:]
synonym: "PAMAM" RELATED [ChEBI:]
synonym: "poly(amidoamine)" RELATED [ChEBI:]
synonym: "poly(amido-amine)" RELATED [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:37577
name: heteroatomic molecular entity
def: "A molecular entity consisting of two or more chemical elements." []
synonym: "heteroatomic molecular entities" RELATED [ChEBI:]
synonym: "chemical compound" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:35504
name: addition compound
def: "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds." []
synonym: "addition compounds" RELATED [ChEBI:]
is_a: CHEBI:37577

[Term]
id: CHEBI:26491
name: quinhydrone
def: "An addition compound that has formula C12H10O4." []
synonym: "Chinhydron" RELATED [ChemIDplus:]
synonym: "green hydroquinone" RELATED [NIST Chemistry WebBook:]
synonym: "p-benzoquinhydrone" RELATED [ChemIDplus:]
synonym: "cyclohexa-2,5-diene-1,4-dione--benzene-1,4-diol (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-benzoquinone--hydroquinone compound (1:1)" RELATED [NIST Chemistry WebBook:]
synonym: "C12H10O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)cc1.O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDJXVNRFAQSMAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35504

[Term]
id: CHEBI:33240
name: coordination entity
def: "An assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands)." []
synonym: "coordination entity" EXACT IUPAC_NAME [IUPAC:]
synonym: "coordination compounds" RELATED [ChEBI:]
synonym: "coordination entities" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:37577

[Term]
id: CHEBI:37442
name: coronate
def: "A chelate complex of crown compound (coronand)." []
synonym: "coronados" RELATED [IUPAC:]
synonym: "coronates" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33240

[Term]
id: CHEBI:50312
name: onium compound
is_a: CHEBI:37577

[Term]
id: CHEBI:50313
name: onium cation
def: "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families." []
synonym: "onium cations" EXACT IUPAC_NAME [IUPAC:]
synonym: "onium ions" RELATED [ChEBI:]
synonym: "onium cations" RELATED [ChEBI:]
synonym: "onium ion" RELATED [ChEBI:]
is_a: CHEBI:50312

[Term]
id: CHEBI:50314
name: fluoronium
def: "An onium cation that has formula FH2." []
synonym: "fluoranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FH2](+)" RELATED [ChEBI:]
synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2F(+)" RELATED [IUPAC:]
synonym: "FH2" RELATED FORMULA [ChEBI:]
synonym: "[H][F+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/FH2/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YNESUKSMQODWNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:29228

[Term]
id: CHEBI:50315
name: chloronium
def: "An onium cation that has formula ClH2." []
synonym: "chloranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClH2](+)" RELATED [IUPAC:]
synonym: "H2Cl(+)" RELATED [IUPAC:]
synonym: "chloronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Cl+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/ClH2/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGJWHVUMEJASKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:17883

[Term]
id: CHEBI:50316
name: bromonium
def: "An onium cation that has formula BrH2." []
synonym: "H2Br(+)" RELATED [IUPAC:]
synonym: "bromanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BrH2](+)" RELATED [ChEBI:]
synonym: "bromonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Br+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/BrH2/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=IWNNBBVLEFUBNE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:47266

[Term]
id: CHEBI:50317
name: iodonium
def: "An onium cation that has formula H2I." []
synonym: "H2I(+)" RELATED [IUPAC:]
synonym: "iodonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IH2](+)" RELATED [IUPAC:]
synonym: "H2I" RELATED FORMULA [ChEBI:]
synonym: "[H][I+][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/H2I/h1H2/q+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=MGFYSGNNHQQTJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:43451

[Term]
id: CHEBI:33731
name: cluster
def: "A cluster is a number of metal centres grouped close together which can have direct metal bonding interactions or interactions through a bridging ligand, but are not necessarily held together by these interactions." []
synonym: "cluster" EXACT IUPAC_NAME [IUPAC:]
synonym: "polynuclear clusters" EXACT IUPAC_NAME [IUPAC:]
synonym: "clusters" RELATED [ChEBI:]
synonym: "cluster compound" RELATED [ChEBI:]
synonym: "cluster compounds" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:33732
name: homonuclear cluster
synonym: "homonuclear clusters" RELATED [ChEBI:]
synonym: "homonuclear cluster" EXACT [ChEBI:]
synonym: "homo-nuclear clusters" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33731

[Term]
id: CHEBI:33735
name: polyboron cluster
synonym: "cluster compounds of boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyboron clusters" RELATED [ChEBI:]
is_a: CHEBI:33732

[Term]
id: CHEBI:33733
name: heteronuclear cluster
synonym: "heteronuclear clusters" RELATED [ChEBI:]
synonym: "heteronuclear cluster" EXACT [ChEBI:]
synonym: "hetero-nuclear clusters" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33731

[Term]
id: CHEBI:25214
name: metal-sulfur cluster
def: "A metal-sulfur cluster is a unit comprising two or more metal atoms and bridging sulfur ligand(s)." []
synonym: "metallo-sulfur cluster" RELATED [ChEBI:]
synonym: "metal-sulfur clusters" RELATED [ChEBI:]
is_a: CHEBI:33733

[Term]
id: CHEBI:60400
name: nickel-iron-sulfur cluster
def: "A metal-sulfur cluster comprising both nickel and iron atoms and bridging sulfur ligands." []
synonym: "Ni/Fe/S cluster" RELATED [SUBMITTER:]
is_a: CHEBI:25214

[Term]
id: CHEBI:47739
name: NiFe4S4 cluster
def: "A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4." []
synonym: "nickel-iron-sulfur cluster" RELATED [UniProt:]
synonym: "Fe4NiS4" RELATED FORMULA [ChEBI:]
synonym: "[Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.Ni.4S" RELATED InChI [ChEBI:]
synonym: "InChIKey=QGLWBXDZIHZONR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60400

[Term]
id: CHEBI:61258
name: NiFe3S4 cluster
def: "A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms in a cubane-type structure with the ratio Ni:Fe:S = 1:4:4." []
synonym: "Fe3NS4" RELATED FORMULA [ChEBI:]
synonym: "N12[S]3[Fe]4[S]1[Fe]1[S]2[Fe]3[S]41" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/3Fe.NS3.S/c;;;2-1(3)4;" RELATED InChI [ChEBI:]
synonym: "InChIKey=KRSJMAHCMKNXSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60400

[Term]
id: CHEBI:37896
name: metal-oxygen cluster
synonym: "metal-oxygen cluster" EXACT [ChEBI:]
synonym: "metal-oxygen clusters" RELATED [ChEBI:]
is_a: CHEBI:33733

[Term]
id: CHEBI:60905
name: metal-sulfur-oxygen cluster
def: "A heteronuclear cluster comprising two or more metal atoms and both bridging sulfur and oxygen ligands." []
synonym: "metallo-sulfur-oxygen cluster" RELATED [ChEBI:]
synonym: "metallo-sulfur-oxygen clusters" RELATED [ChEBI:]
synonym: "metal-sulfur-oxygen clusters" RELATED [ChEBI:]
is_a: CHEBI:33733

[Term]
id: CHEBI:60519
name: Fe4S2O2 iron-sulfur-oxygen cluster
def: "A hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands" []
synonym: "hybrid 4Fe-2O-2S cluster" RELATED [UniProt:]
synonym: "Fe4HO2S2" RELATED FORMULA [ChEBI:]
synonym: "O[Fe]1S[Fe](O[Fe])[S]1[Fe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/4Fe.H2O.O.2S/h;;;;1H2;;;/q;;;+1;;;;/p-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZICWPBAJVFMVGN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:]
is_a: CHEBI:60905

[Term]
id: CHEBI:50795
name: nanostructure
def: "A nanometre sized object." []
synonym: "nanoestructura" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:50796
name: nanotube
def: "A nanometre sized tube composed of either organic or inorganic substances." []
synonym: "nanotubo" RELATED [ChEBI:]
synonym: "Nanoroehre" RELATED [ChEBI:]
synonym: "Nanoroehren" RELATED [ChEBI:]
synonym: "nanotubos" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:50808
name: nitrogen-doped carbon nanotube
def: "A carbon nanotube grown in a nitrogen-rich atmosphere, in which a small percentage of carbon atoms have been replaced by nitrogen atoms." []
synonym: "CxNy nanotube" RELATED [ChEBI:]
synonym: "CNx nanotube" RELATED [ChEBI:]
synonym: "N-doped carbon nanotube" RELATED [ChEBI:]
synonym: "CxNy nanotubes" RELATED [ChEBI:]
synonym: "N-doped carbon nanotubes" RELATED [ChEBI:]
synonym: "nitrogen-doped carbon nanotubes" RELATED [ChEBI:]
synonym: "CNx nanotubes" RELATED [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:50809
name: boron-doped carbon nanotube
def: "Carbon nanotubes grown in a boron-rich atmosphere, in which a small percentage of carbon atoms have been replaced by boron atoms." []
synonym: "B-doped carbon nanotube" RELATED [ChEBI:]
synonym: "boron-doped carbon nanotubes" RELATED [ChEBI:]
synonym: "CBx nanotube" RELATED [ChEBI:]
synonym: "CxBy nanotube" RELATED [ChEBI:]
synonym: "boron-carbon nanotube" RELATED [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:50810
name: boron-carbon-nitrogen nanotube
def: "A carbon nanotube grown in a boron- and nitrogen-rich atmosphere in which some of the carbon atoms have been replaced by B and N atoms in the order C > B > N." []
synonym: "boron-carbon-nitrogen nanotubes" RELATED [ChEBI:]
synonym: "B-C-N nanotube" RELATED [ChEBI:]
synonym: "BxCyNz nanotube" RELATED [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:50880
name: titanate nanotube
def: "A nanotube primarily composed of H2TinO2n+1 where the H atoms can be substituted by metal atoms." []
is_a: CHEBI:50796

[Term]
id: CHEBI:52137
name: trititanate nanotube
def: "A nanotube primarily composed of H2Ti3O7 where the H atoms can be substituted by metal atoms." []
is_a: CHEBI:50880

[Term]
id: CHEBI:50881
name: helical rosette nanotube
def: "Organic nanotubes which self-assemble from macrocycles." []
synonym: "HRN" RELATED [ChEBI:]
synonym: "helical rosette nanotubes" RELATED [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:52519
name: nitrogen-doped titanium dioxide nanotube
def: "A titanium dioxide nanotube in which a small percentage of oxygen atoms have been replaced by nitrogen atoms." []
synonym: "TiO2-xNx nanotube" RELATED [ChEBI:]
synonym: "nitrogen-doped titania nanotube" RELATED [ChEBI:]
synonym: "N-doped TiO2 nanotube" RELATED [ChEBI:]
synonym: "N-doped titanium dioxide nanotube" RELATED [ChEBI:]
synonym: "nitrogen-doped TiO2 nanotube" RELATED [ChEBI:]
synonym: "N-doped titania nanotube" RELATED [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:50803
name: nanoparticle
def: "A nanosized spherical or capsule-shaped structure." []
synonym: "Nanoteilchen" RELATED [ChEBI:]
synonym: "nanoparticles" RELATED [ChEBI:]
synonym: "nanoparticula" RELATED [ChEBI:]
synonym: "NP" RELATED [ChEBI:]
synonym: "nanoparticule" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:50804
name: nanoshell
def: "A nanoparticle composed of a metallic shell (e.g. gold) surrounding a semiconductor (e.g. silicon)." []
is_a: CHEBI:50803

[Term]
id: CHEBI:52855
name: inorganic nanoparticle
def: "A nanoparticle that contains no carbon." []
synonym: "inorganic nanoparticles" RELATED [ChEBI:]
is_a: CHEBI:50803

[Term]
id: CHEBI:52733
name: dieuropium trioxide nanoparticle
def: "A nanoparticle consisting of dieuropium trioxide." []
synonym: "Eu2O3 nanoparticle" RELATED [ChEBI:]
synonym: "dieuropium trioxide nanoparticles" RELATED [ChEBI:]
is_a: CHEBI:52855

[Term]
id: CHEBI:52522
name: bimetallic nanoparticle
def: "A nanoparticle consiting of a metal core covered with a thin coating of a different metal." []
is_a: CHEBI:52855

[Term]
id: CHEBI:52523
name: palladium-gold nanoparticle
def: "A gold nanoparticle covered with a thin coat of palladium atoms." []
synonym: "Pd core/Au shell bimetallic nanoparticle" RELATED [ChEBI:]
synonym: "Pd/Au NP" RELATED [ChEBI:]
synonym: "PdAu nanoparticle" RELATED [ChEBI:]
synonym: "Pd/Au nanoparticle" RELATED [ChEBI:]
synonym: "Pd-Au bimetallic nanoparticle" RELATED [ChEBI:]
synonym: "bimetallic PdAu nanoparticle" RELATED [ChEBI:]
synonym: "PdAu bimetallic nanoparticle" RELATED [ChEBI:]
synonym: "Pd-Au nanoparticle" RELATED [ChEBI:]
synonym: "Pd-on-Au nanoparticle" RELATED [ChEBI:]
is_a: CHEBI:52522

[Term]
id: CHEBI:50805
name: nanorod
def: "A nanoscale rod composed of either metallic or semiconducting material or a mixture of both." []
synonym: "nanorods" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52521
name: antimony-doped zinc oxide nanorod
def: "A zinc oxide nanorod containing a small percentage of antimony atoms." []
synonym: "Sb-doped ZnO nanorod" RELATED [ChEBI:]
synonym: "antimony-doped ZnO nanorod" RELATED [ChEBI:]
synonym: "Sb-doped zinc oxide nanorod" RELATED [ChEBI:]
is_a: CHEBI:50805

[Term]
id: CHEBI:50853
name: quantum dot
def: "A nanometre sized semiconducting particle, whose excitons (electron-hole pairs) are confined in three spatial dimensions." []
synonym: "QD" RELATED [ChEBI:]
synonym: "punto cuantico" RELATED [ChEBI:]
synonym: "point quantique" RELATED [ChEBI:]
synonym: "Quantenpunkt" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52710
name: catskill green 540
def: "A quantum dot fluorescent dye with an emission wavelength of 540 nm." []
synonym: "Evitag540" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52747
name: hops yellow 560
def: "A quantum dot fluorescent dye with an emission wavelength of 560 nm." []
synonym: "Evitag 560" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52754
name: Qdot 525
def: "A quantum dot fluorescent dye with an emission wavelength of 524 nm." []
synonym: "Quantum Dot 525" RELATED [ChEBI:]
synonym: "QD525" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52755
name: Qdot 565
def: "A quantum dot fluorescent dye with an emission wavelength of 564 nm." []
synonym: "Quantum Dot 565" RELATED [ChEBI:]
synonym: "QD565" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52756
name: Qdot 585
def: "A quantum dot fluorescent dye with an emission wavelength of 585 nm." []
synonym: "Quantum Dot 585" RELATED [ChEBI:]
synonym: "QD585" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52757
name: Qdot 605
def: "A quantum dot fluorescent dye with an emission wavelength of 604 nm." []
synonym: "QD605" RELATED [ChEBI:]
synonym: "Quantum Dot 605" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52759
name: Qdot 655
def: "A quantum dot fluorescent dye with an emission wavelength of 654 nm." []
synonym: "Quantum Dot 655" RELATED [ChEBI:]
synonym: "QD655" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52760
name: Qdot 705
def: "A quantum dot fluorescent dye with an emission wavelength of 706 nm." []
synonym: "Quantum Dot 705" RELATED [ChEBI:]
synonym: "QD705" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52762
name: Qdot 800
def: "A quantum dot fluorescent dye with an emission wavelength of 799 nm." []
synonym: "QD800" RELATED [ChEBI:]
synonym: "Quantum Dot 800" RELATED [ChEBI:]
is_a: CHEBI:50853

[Term]
id: CHEBI:52518
name: nanofibre
def: "A fibre with a diameter of approximately 100 nm." []
synonym: "nanofiber" RELATED [ChEBI:]
synonym: "nano-fibre" RELATED [ChEBI:]
synonym: "nano-fiber" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52529
name: nanocrystal
def: "Crystalline aggregates of atoms (100-10,000 atoms) with a diameter of approximately 10 nm." []
is_a: CHEBI:50795

[Term]
id: CHEBI:52660
name: adirondack green 520
def: "A nanocrystalline fluorescent dye with an emission wavelength of 520 nm." []
synonym: "Evitag520" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52674
name: cadmium telluride nanocrystal
def: "A nanocrystal consisting of cadmium telluride." []
is_a: CHEBI:52529

[Term]
id: CHEBI:52659
name: adams apple red 680
def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 680 nm." []
synonym: "Evitag-CdTe680" RELATED [ChEBI:]
is_a: CHEBI:52674

[Term]
id: CHEBI:52746
name: hemo red 720
def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 720 nm." []
synonym: "Evitag CdTe720" RELATED [ChEBI:]
is_a: CHEBI:52674

[Term]
id: CHEBI:52769
name: snake-eye red 900
def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 878 nm." []
synonym: "EvitagCdTe900" RELATED [ChEBI:]
is_a: CHEBI:52674

[Term]
id: CHEBI:52734
name: birch yellow 580
def: "A nanocrystalline fluorescent dye with an emission wavelength of 581 nm." []
synonym: "Evitag580" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52744
name: fort orange 600
def: "A nanocrystalline fluorescent dye with an emission wavelength of 600 nm." []
synonym: "Evitag600" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52750
name: Lake Placid 490
def: "A nanocrystalline fluorescent dye with an emission wavelength of 490 nm." []
synonym: "Evitag490" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52752
name: maple red-orange 620
def: "A nanocrystalline fluorescent dye with an emission wavelength of 620 nm." []
synonym: "Evitag620" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52776
name: topaz
is_a: CHEBI:52529

[Term]
id: CHEBI:52854
name: gold nanocrystal
def: "A nanocrystal composed of gold." []
synonym: "gold nanocrystals" RELATED [ChEBI:]
synonym: "Au nanocrystal" RELATED [SUBMITTER:]
synonym: "Au nanocrystals" RELATED [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52530
name: nanoribbon
def: "A ribbon with nanometre width." []
synonym: "nano-ribbon" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52531
name: nanosheet
def: "A sheet with nanometre thickness." []
synonym: "nano-sheet" RELATED [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52593
name: nanowire
def: "A nanometre-sized wire composed of either organic or inorganic substances." []
is_a: CHEBI:50795

[Term]
id: CHEBI:50967
name: non-covalently-bound molecular entity
def: "Systems consisting of two or more molecular entities held together by non-covalent interactions." []
synonym: "non-covalently-bound molecular entities" RELATED [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:50959
name: mechanically-interlocked molecular entity
def: "Systems consisting of two or more molecular entities that are held together by their topology such that they cannot be separated without breaking bonds." []
synonym: "mechanically-interlocked compounds" RELATED [ChEBI:]
synonym: "mechanically-interlocked molecules" RELATED [ChEBI:]
synonym: "mechanically-interlocked molecular entities" RELATED [ChEBI:]
is_a: CHEBI:50967

[Term]
id: CHEBI:50960
name: catenane
def: "Mechanically-interlocked molecular entities where the constituent macrocyclic molecular entities are interlocked like links on a chain." []
synonym: "catenanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Catenan" RELATED [ChEBI:]
synonym: "catena compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50959

[Term]
id: CHEBI:50965
name: [2]catenane
def: "A catenane consisting of two interlocked macrocycles." []
synonym: "[2]catenanes" RELATED [ChEBI:]
is_a: CHEBI:50960

[Term]
id: CHEBI:50966
name: [3]catenane
def: "A catenane consisting of three interlocked macrocycles." []
synonym: "[3]catenanes" RELATED [ChEBI:]
is_a: CHEBI:50960

[Term]
id: CHEBI:50961
name: rotaxane
def: "A system in which at least one macrocycle encloses another, rod-like molecule (shaft) having end groups too large to pass through the ring opening, and thus holds the rod-like molecule in position without covalent bonding." []
synonym: "Rotaxan" RELATED [ChEBI:]
synonym: "rotaxanes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50959

[Term]
id: CHEBI:50962
name: [2]rotaxane
def: "Rotaxane consisting of a single shaft and single macrocycle." []
synonym: "[2]rotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50961

[Term]
id: CHEBI:50963
name: [3]rotaxane
def: "Rotaxanes consisting of a single shaft and two macrocycles." []
synonym: "[3]rotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50961

[Term]
id: CHEBI:50964
name: [4]rotaxane
def: "Rotaxanes consisting of a single shaft and three macrocycles." []
synonym: "[4]rotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50961

[Term]
id: CHEBI:39022
name: inclusion compound
def: "A complex in which one component (the host) forms a cavity or, in the case of a crystal, a crystal lattice containing spaces in the shape of long tunnels or channels in which molecular entities of a second chemical species (the guest) are located. There is no covalent bonding between guest and host, the attraction being generally due to van der Waals forces." []
synonym: "inclusion compounds" RELATED [ChEBI:]
synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC:]
synonym: "inclusion complex" RELATED [IUPAC:]
synonym: "compuestos de inclusion" RELATED [IUPAC:]
synonym: "compuesto de inclusion" RELATED [IUPAC:]
synonym: "compose d'inclusion" RELATED [IUPAC:]
is_a: CHEBI:50967

[Term]
id: CHEBI:39024
name: clathrate compound
def: "Inclusion compound in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules." []
synonym: "clathrate" RELATED [IUPAC:]
synonym: "cage compound" RELATED [IUPAC:]
synonym: "Klathrat" RELATED [ChEBI:]
synonym: "compuesto de clatrato" RELATED [ChEBI:]
synonym: "clathrate compounds" RELATED [ChEBI:]
synonym: "Klathratverbindung" RELATED [ChEBI:]
synonym: "clatratos" RELATED [IUPAC:]
synonym: "Clathratverbindung" RELATED [ChEBI:]
synonym: "Clathrat" RELATED [ChEBI:]
synonym: "clatrato" RELATED [IUPAC:]
synonym: "clathrates" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:39022

[Term]
id: CHEBI:35365
name: metal oxide cage compound
synonym: "metal oxide cage" RELATED [ChEBI:]
synonym: "metal oxide cage compounds" RELATED [ChEBI:]
synonym: "metal oxide cage complex" RELATED [ChEBI:]
is_a: CHEBI:39024

[Term]
id: CHEBI:51437
name: cucurbituril clathrate
synonym: "cucurbituril clathrates" RELATED [ChEBI:]
is_a: CHEBI:39024

[Term]
id: CHEBI:50968
name: pseudorotaxane
def: "A system consisting of a macrocycle non-covalently bound to a spindle molecule." []
synonym: "pseudorotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50967

[Term]
id: CHEBI:50969
name: [2]pseudorotaxane
def: "Pseudorotaxane consisting of a single macrocycle and a spindle molecule." []
synonym: "[2]pseudorotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50968

[Term]
id: CHEBI:50970
name: [3]pseudorotaxane
def: "Pseudorotaxane consisting of two macrocycles and a spindle molecule." []
synonym: "[3]pseudorotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50968

[Term]
id: CHEBI:50971
name: [4]pseudorotaxane
def: "Pseudorotaxane consisting of three macrocycles and a spindle molecule." []
synonym: "[4]pseudorotaxanes" RELATED [ChEBI:]
is_a: CHEBI:50968

[Term]
id: CHEBI:46617
name: exotic molecular entity
def: "A molecular entity in which one or more sub-atomic particles have been replaced by other particles of the same charge." []
synonym: "exotic molecular entities" RELATED [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:46618
name: muonium molecular entity
def: "A type of exotic molecular entity in which an electron is replaced by a muon." []
synonym: "muonium molecular entity" EXACT [ChEBI:]
synonym: "muonium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:46617

[Term]
id: CHEBI:30213
name: muonium
def: "Atom-like particle consisting of a positive muon and an electron." []
synonym: "muonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu(+)e(-)" RELATED [IUPAC:]
synonym: "Mu(.)" RELATED [IUPAC:]
synonym: "Mu" RELATED FORMULA [ChEBI:]
synonym: "[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:30215
name: muonide
synonym: "muonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mu(-)" RELATED [IUPAC:]
synonym: "mu(+)(e(-))2" RELATED [IUPAC:]
synonym: "Mu" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46620
name: dimuonium
synonym: "Mu2" RELATED [IUPAC:]
synonym: "(mu(+)e(-))2" RELATED [ChEBI:]
synonym: "dimuonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mu2" RELATED FORMULA [ChEBI:]
synonym: "**" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46621
name: muonic muonium
def: "Atom-like pair of particles consisting of a muon and an antimuon." []
synonym: "muonic muonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu(+)mu(-)" RELATED [IUPAC:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46622
name: hydrogen muonium oxide
synonym: "HMuO" RELATED [IUPAC:]
synonym: "hydrogen muonium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOMu" RELATED [ChEBI:]
synonym: "MuOH" RELATED [ChEBI:]
synonym: "muoniooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMuO" RELATED FORMULA [ChEBI:]
synonym: "[H]O*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46623
name: muonium protium oxide
synonym: "(1)HMuO" RELATED [IUPAC:]
synonym: "(1)HOMu" RELATED [ChEBI:]
synonym: "muonium protium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMuO" RELATED FORMULA [ChEBI:]
synonym: "[1H]O*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46622

[Term]
id: CHEBI:46624
name: sodium muonide
synonym: "sodium muonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaMu" RELATED [IUPAC:]
synonym: "MuNa" RELATED FORMULA [ChEBI:]
synonym: "[Na]*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46625
name: muonium chloride
synonym: "MuCl" RELATED [IUPAC:]
synonym: "muonium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClMu" RELATED FORMULA [ChEBI:]
synonym: "Cl*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46626
name: muoniomethane
synonym: "CH3Mu" RELATED [IUPAC:]
synonym: "muoniomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3Mu" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46627
name: hydrogen muonium
synonym: "HMu" RELATED [IUPAC:]
synonym: "hydrogen muonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMu" RELATED FORMULA [ChEBI:]
synonym: "*[H]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46628
name: muonium protium
synonym: "*[1H]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46627

[Term]
id: CHEBI:46619
name: positronium molecular entity
def: "A type of exotic molecular entity in which an electron and a positron are bound together as a long-lived metastable state." []
synonym: "positronium molecular entity" EXACT [ChEBI:]
synonym: "positronium molecular entities" RELATED [ChEBI:]
is_a: CHEBI:46617

[Term]
id: CHEBI:30224
name: positronium
def: "Atom-like pair of particles consisting of an anti-electron (positron) and an electron." []
synonym: "e(+)e(-)" RELATED [IUPAC:]
synonym: "positronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ps" RELATED [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46652
name: para-positronium
def: "The singlet state of positronium with electron and positron having antiparallel spins (S=0)." []
synonym: "parapositronium" RELATED [ChEBI:]
synonym: "p-Ps" RELATED [ChEBI:]
is_a: CHEBI:30224

[Term]
id: CHEBI:46653
name: ortho-positronium
def: "The triplet state of positronium with electron and positron having parallel spins (S=1)." []
synonym: "o-Ps" RELATED [ChEBI:]
synonym: "orthopositronium" RELATED [ChEBI:]
is_a: CHEBI:30224

[Term]
id: CHEBI:46616
name: dipositronium
synonym: "(e(+)e(-))2" RELATED [ChEBI:]
synonym: "Ps2" RELATED [ChEBI:]
synonym: "**" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46710
name: positronium(1-)
synonym: "Ps(-)" RELATED [ChEBI:]
synonym: "e(+)e(-)e(-)" RELATED [ChEBI:]
synonym: "positronium anion" RELATED [ChEBI:]
synonym: "[*-]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46711
name: positronium hydride
synonym: "HPs" RELATED [ChEBI:]
synonym: "PsH" RELATED [ChEBI:]
synonym: "e(+)H(-)" RELATED [ChEBI:]
synonym: "*[H]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46712
name: positronium protide
synonym: "Ps(1)H" RELATED [ChEBI:]
synonym: "p(+)e(-)e(+)e(-)" RELATED [ChEBI:]
synonym: "(1)HPs" RELATED [ChEBI:]
synonym: "*[1H]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46711

[Term]
id: CHEBI:24433
name: group
def: "A defined linked collection of atoms or a single atom within a molecular entity." []
synonym: "Rest" RELATED [ChEBI:]
synonym: "Gruppe" RELATED [ChEBI:]
synonym: "groupe" RELATED [IUPAC:]
synonym: "grupos" RELATED [IUPAC:]
synonym: "group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo" RELATED [IUPAC:]
is_a: CHEBI:24431

[Term]
id: CHEBI:33246
name: inorganic group
def: "Any substituent group which does not contain carbon." []
synonym: "inorganic groups" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:43176
name: hydroxy group
alt_id: CHEBI:24706
alt_id: CHEBI:43171
synonym: "hydroxyl" RELATED [ChEBI:]
synonym: "hydroxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OH" RELATED [IUPAC:]
synonym: "hydroxyl group" RELATED [ChEBI:]
synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROXY GROUP" EXACT [PDBeChem:]
synonym: "HO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:47854
name: halo group
synonym: "halido group" RELATED [ChEBI:]
synonym: "halo groups" RELATED [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:48229
name: phosphoramidochloridoyl group
synonym: "amino(chloro)oxido-lambda(5)-phosphanyl" RELATED [IUPAC:]
synonym: "phosphoramidochloridoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-P(O)(NH2)Cl" RELATED [IUPAC:]
synonym: "amidochlorophosphoryl" RELATED [IUPAC:]
synonym: "ClH2NOP" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:48265
name: S-aminosulfonodiimidoyl group
is_a: CHEBI:33246

[Term]
id: CHEBI:48252
name: aminosulfanyl group
is_a: CHEBI:33246

[Term]
id: CHEBI:29822
name: sulfinyl group
synonym: "sulfinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">SO" RELATED [IUPAC:]
synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thionyl" RELATED [IUPAC:]
synonym: "OS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29785
name: nitro group
synonym: "nitro" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NO2" RELATED [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:35801
name: nitroso group
synonym: "-N=O" RELATED [IUPAC:]
synonym: "nitroso" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=N-" RELATED [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:29369
name: peroxy group
synonym: "peroxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OO-" RELATED [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29792
name: hydroperoxy group
synonym: "hydroperoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OOH" RELATED [IUPAC:]
synonym: "dioxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30274
name: arsoryl group
synonym: "oxo-lambda(5)-arsanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsoryl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">As(O)-" RELATED [IUPAC:]
synonym: "arsinylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29849
name: arsonoylidene group
synonym: "oxo-lambda(5)-arsanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=AsH(O)" RELATED [IUPAC:]
synonym: "arsonoylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30275
name: arsorylidene group
synonym: "arsorylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo-lambda(5)-arsanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=As(O)-" RELATED [IUPAC:]
synonym: "AsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30276
name: arsorylidyne group
synonym: "oxo-lambda(5)-arsanylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#As(O)" RELATED [IUPAC:]
synonym: "arsorylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30227
name: azanediidyl group
synonym: "-N(2-)" RELATED [IUPAC:]
synonym: "azanediidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30230
name: azanylidyne group
synonym: "azanylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#N" RELATED [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29829
name: sulfinimidoyl group
synonym: ">S(=NH)" RELATED [IUPAC:]
synonym: "sulfinimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "imino-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29354
name: oxy group
synonym: "-O-" RELATED [ChEBI:]
synonym: ">O" RELATED [IUPAC:]
synonym: "oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29355
name: oxido group
synonym: "-O(-)" RELATED [IUPAC:]
synonym: "oxido" EXACT IUPAC_NAME [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:51870
name: boryl group
def: "A univalent group of formula BRR' (where R or R' can be H) with the free valency at the boron atom." []
synonym: "boryl groups" RELATED [ChEBI:]
synonym: "BR2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:52899
name: aza group
def: "A group used specifically for instances where nitrogen replaces carbon in a compound, either as the divalent group NH for the group CH2, or a single trivalent nitrogen atom for the group CH." []
synonym: "aza groups" RELATED [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:30229
name: azanylylidene group
def: "A group used for compounds where a trivalent N atom replaces the group CH." []
synonym: "azanylylidene" RELATED [IUPAC:]
synonym: "-N=" RELATED [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52899

[Term]
id: CHEBI:36823
name: pseudohalo group
synonym: "halogenoid group" RELATED [ChEBI:]
synonym: "pseudohalogen group" RELATED [IUPAC:]
synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudohalo groups" RELATED [ChEBI:]
synonym: "pseudohalido group" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:36825
name: azido group
synonym: "-N3" RELATED [IUPAC:]
synonym: "N3-" RELATED [IUPAC:]
synonym: "azido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823

[Term]
id: CHEBI:51100
name: sulfonyl groups
def: "Groups containing a sulfur atom doubly-bonded to two oxygen atoms." []
is_a: CHEBI:24433

[Term]
id: CHEBI:51101
name: brosyl group
synonym: "(4-bromophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bs group" RELATED [ChEBI:]
synonym: "(4-bromophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4BrO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100

[Term]
id: CHEBI:51102
name: nosyl group
def: "A sulfonyl group having 4-nitrophenyl as the S-substituent." []
synonym: "(4-nitrophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ns group" RELATED [ChEBI:]
synonym: "(4-nitrophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100

[Term]
id: CHEBI:52916
name: phenylsulfonyl group
def: "A sulfonyl group with a phenyl substituent." []
synonym: "benzenesulfonyl group" RELATED [ChEBI:]
synonym: "benzenesulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylsulfonyl" RELATED [ChEBI:]
synonym: "C6H5O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100

[Term]
id: CHEBI:51144
name: nitrogen group
synonym: "nitrogen-containing group" RELATED [ChEBI:]
synonym: "nitrogen group" EXACT [ChEBI:]
synonym: "nitrogenous group" RELATED [ChEBI:]
synonym: "nitrogen groups" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:51142
name: amino groups
synonym: "amine groups" RELATED [ChEBI:]
is_a: CHEBI:51144

[Term]
id: CHEBI:51145
name: secondary amino group
synonym: "secondary amine group" RELATED [ChEBI:]
synonym: "HNR" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51142

[Term]
id: CHEBI:51146
name: tertiary amino group
synonym: "tertiary amine group" RELATED [ChEBI:]
synonym: "NR2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51142

[Term]
id: CHEBI:51253
name: cyclyl group
def: "A univalent group formed by removing a hydrogen atom from any ring atom of a cyclic compound." []
synonym: "cyclyl groups" RELATED [ChEBI:]
synonym: "cyclic group" RELATED [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:48271
name: heterocyclyl group
def: "A univalent group formed by removing a hydrogen atom from any ring atom of a heterocyclic compound." []
synonym: "grupos heterociclicos" RELATED [IUPAC:]
synonym: "groupe heterocyclyle" RELATED [IUPAC:]
synonym: "heterocyclyl groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51253

[Term]
id: CHEBI:60200
name: perylene skeleton
def: "An arene skeleton consisting of two naphthalene skeleta bonded to each other at the 1- and 7- positions." []
synonym: "C20" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:33250
name: atom
alt_id: CHEBI:23907
alt_id: CHEBI:22671
def: "A chemical entity constituting the smallest component of an element having the chemical properties of the element." []
synonym: "element" RELATED [ChEBI:]
synonym: "atomo" RELATED [IUPAC:]
synonym: "atome" RELATED [IUPAC:]
synonym: "atomus" RELATED [ChEBI:]
synonym: "atoms" RELATED [ChEBI:]
synonym: "atom" EXACT IUPAC_NAME [IUPAC:]
synonym: "elements" RELATED [ChEBI:]
is_a: CHEBI:24431

[Term]
id: CHEBI:33318
name: main group element atom
def: "An atom belonging to one of the main groups (found in the s- and p- blocks) of the periodic table." []
synonym: "Hauptgruppenelemente" RELATED [ChEBI:]
synonym: "main group element" RELATED [ChEBI:]
synonym: "main group elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hauptgruppenelement" RELATED [ChEBI:]
is_a: CHEBI:33250

[Term]
id: CHEBI:22314
name: alkali metal atom
synonym: "Alkalimetall" RELATED [ChEBI:]
synonym: "metaux alcalins" RELATED [ChEBI:]
synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alkalimetalle" RELATED [ChEBI:]
synonym: "alkali metal" RELATED [ChEBI:]
synonym: "metal alcalino" RELATED [ChEBI:]
synonym: "metales alcalinos" RELATED [ChEBI:]
synonym: "metal alcalin" RELATED [ChEBI:]
is_a: CHEBI:33521
is_a: CHEBI:33318
is_a: CHEBI:33559

[Term]
id: CHEBI:26216
name: potassium atom
def: "An alkali metal atom that has formula K." []
synonym: "19K" RELATED [IUPAC:]
synonym: "potasio" RELATED [ChEBI:]
synonym: "potassium" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED [IUPAC:]
synonym: "kalium" RELATED [IUPAC:]
synonym: "Kalium" RELATED [ChemIDplus:]
synonym: "potassium" RELATED [ChEBI:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[KH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:52632
name: potassium-39 atom
def: "The stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(39)19K" RELATED [IUPAC:]
synonym: "potassium-39" EXACT IUPAC_NAME [IUPAC:]
synonym: "(39)K" RELATED [IUPAC:]
synonym: "potassium-39" RELATED [ChEBI:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[39K]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/K/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZLMJMSJWJFRBEC-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26216

[Term]
id: CHEBI:26708
name: sodium atom
def: "An alkali metal atom that has formula Na." []
synonym: "11Na" RELATED [IUPAC:]
synonym: "sodium" RELATED [ChEBI:]
synonym: "sodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "natrium" RELATED [IUPAC:]
synonym: "Natrium" RELATED [ChemIDplus:]
synonym: "sodio" RELATED [ChemIDplus:]
synonym: "Na" RELATED [IUPAC:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[NaH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MPMYQQHEHYDOCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:52634
name: sodium-23 atom
def: "The stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(23)Na" RELATED [IUPAC:]
synonym: "sodium-23" EXACT IUPAC_NAME [IUPAC:]
synonym: "(23)11Na" RELATED [IUPAC:]
synonym: "sodium-23" RELATED [ChEBI:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[23Na]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Na/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=KEAYESYHFKHZAL-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26708

[Term]
id: CHEBI:30145
name: lithium atom
def: "An alkali metal atom that has formula Li." []
synonym: "lithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lithium" RELATED [ChEBI:]
synonym: "3Li" RELATED [IUPAC:]
synonym: "litio" RELATED [ChEBI:]
synonym: "Li" RELATED [IUPAC:]
synonym: "lithium" RELATED [ChEBI:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHXSMMKQMYFTQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:52458
name: lithium-7 atom
def: "The stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(7)3Li" RELATED [IUPAC:]
synonym: "lithium-7" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium-7" RELATED [ChEBI:]
synonym: "(7)Li" RELATED [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[7Li]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHXSMMKQMYFTQS-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30145

[Term]
id: CHEBI:52621
name: lithium-6 atom
def: "The stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1." []
synonym: "(6)Li" RELATED [IUPAC:]
synonym: "lithium-6" RELATED [ChEBI:]
synonym: "(6)3Li" RELATED [IUPAC:]
synonym: "lithium-6" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[6Li]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Li/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHXSMMKQMYFTQS-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30145

[Term]
id: CHEBI:33322
name: rubidium atom
def: "An alkali metal atom that has formula Rb." []
synonym: "37Rb" RELATED [IUPAC:]
synonym: "rubidium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidio" RELATED [ChEBI:]
synonym: "Rb" RELATED [IUPAC:]
synonym: "rubidium" RELATED [ChEBI:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[RbH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rb.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UCYFRLNGKNNHBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:52459
name: rubidium-87 atom
def: "The stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2." []
synonym: "rubidium-87" EXACT IUPAC_NAME [IUPAC:]
synonym: "(87)37Rb" RELATED [IUPAC:]
synonym: "rubidium-87" RELATED [ChEBI:]
synonym: "(87)Rb" RELATED [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[87Rb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rb/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=IGLNJRXAVVLDKE-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33322

[Term]
id: CHEBI:30514
name: caesium atom
def: "An alkali metal atom that has formula Cs." []
synonym: "Zaesium" RELATED [ChEBI:]
synonym: "Cs" RELATED [IUPAC:]
synonym: "55Cs" RELATED [IUPAC:]
synonym: "caesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caesium" RELATED [ChEBI:]
synonym: "cesium" RELATED [IUPAC:]
synonym: "cesio" RELATED [ChEBI:]
synonym: "cesium" RELATED [ChEBI:]
synonym: "caesium" RELATED [ChEBI:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[CsH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cs.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DZAHJQXPLPNTCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:33323
name: francium atom
def: "An alkali metal atom that has formula Fr." []
synonym: "francium" RELATED [ChEBI:]
synonym: "87Fr" RELATED [IUPAC:]
synonym: "Franzium" RELATED [ChEBI:]
synonym: "francio" RELATED [ChEBI:]
synonym: "francium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" RELATED [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[FrH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fr.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=YXNWFZZBUKLGSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22314

[Term]
id: CHEBI:22313
name: alkaline earth metal atom
synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC:]
synonym: "metales alcalinoterreos" RELATED [ChEBI:]
synonym: "metal alcalinoterreo" RELATED [ChEBI:]
synonym: "metal alcalino-terreux" RELATED [ChEBI:]
synonym: "Erdalkalimetalle" RELATED [ChEBI:]
synonym: "alkaline-earth metal" RELATED [ChEBI:]
synonym: "alkaline earth metal" RELATED [ChEBI:]
synonym: "metaux alcalino-terreux" RELATED [ChEBI:]
synonym: "alkaline-earth metals" RELATED [ChEBI:]
synonym: "Erdalkalimetall" RELATED [ChEBI:]
is_a: CHEBI:33521
is_a: CHEBI:33318
is_a: CHEBI:33559

[Term]
id: CHEBI:22984
name: calcium atom
def: "An alkaline earth metal atom that has formula Ca." []
synonym: "calcio" RELATED [ChEBI:]
synonym: "calcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "20Ca" RELATED [IUPAC:]
synonym: "Ca" RELATED [IUPAC:]
synonym: "Kalzium" RELATED [ChEBI:]
synonym: "Calcium" RELATED [KEGG COMPOUND:]
synonym: "calcium" RELATED [ChEBI:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ca.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:25107
name: magnesium atom
def: "An alkaline earth metal atom that has formula Mg." []
synonym: "magnesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesio" RELATED [ChEBI:]
synonym: "magnesium" RELATED [ChEBI:]
synonym: "magnesium" RELATED [ChEBI:]
synonym: "12Mg" RELATED [IUPAC:]
synonym: "Magnesium" RELATED [ChEBI:]
synonym: "Mg" RELATED [IUPAC:]
synonym: "Mg" RELATED FORMULA [ChEBI:]
synonym: "[Mg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RSHAOIXHUHAZPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:52763
name: magnesium-25 atom
def: "The stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2." []
synonym: "(25)Mg" RELATED [IUPAC:]
synonym: "magnesium-25" RELATED [ChEBI:]
synonym: "(25)12Mg" RELATED [IUPAC:]
synonym: "Mg" RELATED FORMULA [ChEBI:]
synonym: "[25Mg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mg/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FYYHWMGAXLPEAU-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25107

[Term]
id: CHEBI:30501
name: beryllium atom
def: "Chemical element with atomic number 4." []
synonym: "Be" RELATED [IUPAC:]
synonym: "beryllium" RELATED [ChEBI:]
synonym: "Beryllium" RELATED [ChEBI:]
synonym: "4Be" RELATED [IUPAC:]
synonym: "berilio" RELATED [ChEBI:]
synonym: "beryllium" RELATED [ChEBI:]
synonym: "beryllium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Be" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:33324
name: strontium atom
def: "An alkaline earth metal atom that has formula Sr." []
synonym: "38Sr" RELATED [IUPAC:]
synonym: "Sr" RELATED [IUPAC:]
synonym: "strontium" EXACT IUPAC_NAME [IUPAC:]
synonym: "estroncio" RELATED [ChEBI:]
synonym: "strontium" RELATED [ChEBI:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
synonym: "[Sr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sr.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJNGJIPPQOFCSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:32594
name: barium atom
def: "An alkaline earth metal atom that has formula Ba." []
synonym: "56Ba" RELATED [IUPAC:]
synonym: "Barium" RELATED [ChEBI:]
synonym: "barium" RELATED [ChEBI:]
synonym: "baryum" RELATED [ChEBI:]
synonym: "barium" EXACT IUPAC_NAME [IUPAC:]
synonym: "bario" RELATED [ChEBI:]
synonym: "Ba" RELATED [IUPAC:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ba.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:33325
name: radium atom
def: "An alkaline earth metal atom that has formula Ra." []
synonym: "Ra" RELATED [IUPAC:]
synonym: "radio" RELATED [ChEBI:]
synonym: "88Ra" RELATED [IUPAC:]
synonym: "radium" EXACT IUPAC_NAME [IUPAC:]
synonym: "radium" RELATED [ChEBI:]
synonym: "Ra" RELATED FORMULA [ChEBI:]
synonym: "[Ra]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ra.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=DQXWBJUMYKQGMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22313

[Term]
id: CHEBI:33309
name: noble gas atom
synonym: "noble gas" EXACT IUPAC_NAME [IUPAC:]
synonym: "gases nobles" RELATED [ChEBI:]
synonym: "Edelgase" RELATED [ChEBI:]
synonym: "Edelgas" RELATED [ChEBI:]
synonym: "inert gases" RELATED [ChEBI:]
synonym: "gaz nobles" RELATED [ChEBI:]
synonym: "group VIII elements" RELATED [ChEBI:]
synonym: "noble gases" EXACT IUPAC_NAME [IUPAC:]
synonym: "rare gases" RELATED [ChEBI:]
synonym: "gas noble" RELATED [ChEBI:]
synonym: "noble gas" RELATED [ChEBI:]
synonym: "group 18 elements" RELATED [IUPAC:]
synonym: "gaz noble" RELATED [ChEBI:]
is_a: CHEBI:25585
is_a: CHEBI:33318

[Term]
id: CHEBI:30217
name: helium atom
def: "A s-block element atom that has formula He." []
synonym: "helio" RELATED [ChEBI:]
synonym: "He" RELATED [IUPAC:]
synonym: "2He" RELATED [IUPAC:]
synonym: "helium" RELATED [ChEBI:]
synonym: "Helium" RELATED [ChEBI:]
synonym: "helium" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33559

[Term]
id: CHEBI:37003
name: helium-6 atom
def: "The radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms." []
synonym: "(6)He" RELATED [IUPAC:]
synonym: "helium-6" RELATED [ChEBI:]
synonym: "(6)2He" RELATED [IUPAC:]
synonym: "helium-6" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[6He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30217

[Term]
id: CHEBI:37004
name: helium-8 atom
def: "The radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms." []
synonym: "(8)He" RELATED [IUPAC:]
synonym: "helium-8" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8)2He" RELATED [IUPAC:]
synonym: "helium-8" RELATED [ChEBI:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[8He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/He/i1+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30217

[Term]
id: CHEBI:33310
name: neon atom
def: "A noble gas atom that has formula Ne." []
synonym: "neon" RELATED [ChEBI:]
synonym: "neon" RELATED [ChEBI:]
synonym: "Neon" RELATED [ChEBI:]
synonym: "neon" RELATED [ChEBI:]
synonym: "10Ne" RELATED [IUPAC:]
synonym: "Ne" RELATED [ChEBI:]
synonym: "neon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ne" RELATED FORMULA [ChEBI:]
synonym: "[Ne]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ne" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:49475
name: argon atom
alt_id: CHEBI:33311
def: "A noble gas atom that has formula Ar." []
synonym: "argon" RELATED [ChEBI:]
synonym: "Ar" RELATED [IUPAC:]
synonym: "argon" RELATED [ChEBI:]
synonym: "18Ar" RELATED [IUPAC:]
synonym: "argon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ar" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:49696
name: krypton atom
alt_id: CHEBI:33312
def: "A noble gas atom that has formula Kr." []
synonym: "krypton" RELATED [ChEBI:]
synonym: "krypton" EXACT IUPAC_NAME [IUPAC:]
synonym: "36Kr" RELATED [IUPAC:]
synonym: "kripton" RELATED [ChEBI:]
synonym: "cripton" RELATED [ChEBI:]
synonym: "Kr" RELATED [IUPAC:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Kr" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:33314
name: radon atom
def: "A noble gas atom that has formula Rn." []
synonym: "radon" EXACT IUPAC_NAME [IUPAC:]
synonym: "radon" RELATED [ChEBI:]
synonym: "niton" RELATED [ChemIDplus:]
synonym: "radium emanation" RELATED [ChemIDplus:]
synonym: "radon" RELATED [ChEBI:]
synonym: "Rn" RELATED [IUPAC:]
synonym: "86Rn" RELATED [IUPAC:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:33491
name: radon-220 atom
def: "A radon atom that has formula Rn." []
synonym: "(220)86Rn" RELATED [IUPAC:]
synonym: "Tn" RELATED [ChEBI:]
synonym: "radon, isotope of mass 220" RELATED [ChemIDplus:]
synonym: "(220)Rn" RELATED [IUPAC:]
synonym: "radon-220" RELATED [ChEBI:]
synonym: "radon-220" EXACT IUPAC_NAME [IUPAC:]
synonym: "thoron" RELATED [ChemIDplus:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[220Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33314

[Term]
id: CHEBI:33492
name: radon-222 atom
def: "A radon atom that has formula Rn." []
synonym: "(222)Rn" RELATED [IUPAC:]
synonym: "radon-222" EXACT IUPAC_NAME [IUPAC:]
synonym: "radon-222" RELATED [ChEBI:]
synonym: "radon, isotope of mass 222" RELATED [ChemIDplus:]
synonym: "(222)86Rn" RELATED [IUPAC:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[222Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33314

[Term]
id: CHEBI:33493
name: radon-219 atom
def: "A radon atom that has formula Rn." []
synonym: "An" RELATED [ChEBI:]
synonym: "radon-219" EXACT IUPAC_NAME [IUPAC:]
synonym: "(219)Rn" RELATED [IUPAC:]
synonym: "radon-219" RELATED [ChEBI:]
synonym: "(219)86Rn" RELATED [IUPAC:]
synonym: "actinon" RELATED [ChEBI:]
synonym: "radon, isotope of mass 219" RELATED [ChemIDplus:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[219Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rn/i1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-OIOBTWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33314

[Term]
id: CHEBI:49957
name: xenon atom
alt_id: CHEBI:32305
def: "A noble gas atom that has formula Xe." []
synonym: "xenon" RELATED [ChEBI:]
synonym: "xenon" EXACT IUPAC_NAME [IUPAC:]
synonym: "xenon" RELATED [ChEBI:]
synonym: "Xenon" RELATED [ChEBI:]
synonym: "54Xe" RELATED [IUPAC:]
synonym: "Xe" RELATED [IUPAC:]
synonym: "Xenon" RELATED [KEGG COMPOUND:]
synonym: "xenon" RELATED [ChEBI:]
synonym: "Xe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Xe" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:33560
name: p-block element atom
def: "Any main group element atom belonging to the p-block of the periodic table." []
synonym: "p-block element" RELATED [ChEBI:]
synonym: "p-block elements" RELATED [ChEBI:]
is_a: CHEBI:33318

[Term]
id: CHEBI:33317
name: boron group element atom
synonym: "boron group element" RELATED [ChEBI:]
synonym: "boron group elements" RELATED [ChEBI:]
synonym: "group III elements" RELATED [ChEBI:]
synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "Element der Borgruppe" RELATED [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:27560
name: boron atom
alt_id: CHEBI:22915
alt_id: CHEBI:3152
def: "A boron group element atom that has formula B." []
synonym: "boracium" RELATED [ChEBI:]
synonym: "Bor" RELATED [ChEBI:]
synonym: "5B" RELATED [IUPAC:]
synonym: "bore" RELATED [ChEBI:]
synonym: "boron" RELATED [ChEBI:]
synonym: "boro" RELATED [ChEBI:]
synonym: "boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" RELATED [KEGG COMPOUND:]
synonym: "Boron" RELATED [KEGG COMPOUND:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOXJGFHDIHLPTG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25585
is_a: CHEBI:33317

[Term]
id: CHEBI:52451
name: boron-11
def: "The stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2." []
synonym: "boron-11" EXACT IUPAC_NAME [IUPAC:]
synonym: "(11)5B" RELATED [IUPAC:]
synonym: "(11)B" RELATED [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[11B]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/B/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOXJGFHDIHLPTG-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27560

[Term]
id: CHEBI:28984
name: aluminium atom
alt_id: CHEBI:2616
alt_id: CHEBI:22471
def: "A boron group element atom that has formula Al." []
synonym: "aluminio" RELATED [ChEBI:]
synonym: "aluminium" RELATED [ChEBI:]
synonym: "aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED [IUPAC:]
synonym: "13Al" RELATED [IUPAC:]
synonym: "Aluminium" RELATED [ChEBI:]
synonym: "aluminum" RELATED [NIST Chemistry WebBook:]
synonym: "Aluminium" RELATED [KEGG COMPOUND:]
synonym: "Al" RELATED [KEGG COMPOUND:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33317
is_a: CHEBI:33521

[Term]
id: CHEBI:37968
name: aluminium-27 atom
def: "The stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2." []
synonym: "aluminum, isotope of mass 27" RELATED [ChEBI:]
synonym: "aluminum-27" RELATED [ChEBI:]
synonym: "aluminium-27" RELATED [ChEBI:]
synonym: "(27)Al" RELATED [IUPAC:]
synonym: "aluminium-27" EXACT IUPAC_NAME [IUPAC:]
synonym: "(27)13Al" RELATED [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[27Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28984

[Term]
id: CHEBI:37969
name: aluminium-26 atom
def: "The radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years." []
synonym: "aluminum-26" RELATED [ChemIDplus:]
synonym: "(26)13Al" RELATED [IUPAC:]
synonym: "(26)Al" RELATED [IUPAC:]
synonym: "aluminium-26" RELATED [ChEBI:]
synonym: "aluminum, isotope of mass 26" RELATED [ChemIDplus:]
synonym: "aluminium-26" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[26Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28984

[Term]
id: CHEBI:37970
name: aluminium-28 atom
def: "The radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min." []
synonym: "(28)13Al" RELATED [IUPAC:]
synonym: "aluminium-28" RELATED [ChEBI:]
synonym: "aluminium-28" EXACT IUPAC_NAME [IUPAC:]
synonym: "(28)Al" RELATED [IUPAC:]
synonym: "aluminum-28" RELATED [ChemIDplus:]
synonym: "aluminum, isotope of mass 28" RELATED [ChemIDplus:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[28Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Al/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28984

[Term]
id: CHEBI:49631
name: gallium atom
alt_id: CHEBI:33326
alt_id: CHEBI:49630
def: "A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq." []
synonym: "gallium" RELATED [ChEBI:]
synonym: "gallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ga" RELATED [IUPAC:]
synonym: "galio" RELATED [ChEBI:]
synonym: "31Ga" RELATED [IUPAC:]
synonym: "Ga" RELATED FORMULA [ChEBI:]
synonym: "[Ga]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ga" RELATED InChI [ChEBI:]
synonym: "InChIKey=GYHNNYVSQQEPJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33317

[Term]
id: CHEBI:30430
name: indium atom
def: "A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum." []
synonym: "indium" RELATED [ChEBI:]
synonym: "indio" RELATED [ChEBI:]
synonym: "Indium" RELATED [ChEBI:]
synonym: "indium" EXACT IUPAC_NAME [IUPAC:]
synonym: "49In" RELATED [IUPAC:]
synonym: "In" RELATED [IUPAC:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/In" RELATED InChI [ChEBI:]
synonym: "InChIKey=APFVFJFRJDLVQX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33317

[Term]
id: CHEBI:30440
name: thallium
def: "A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot)." []
synonym: "talio" RELATED [ChEBI:]
synonym: "thallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "81Tl" RELATED [IUPAC:]
synonym: "Tl" RELATED [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33317

[Term]
id: CHEBI:37802
name: thallium-203
def: "The stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium." []
synonym: "thallium, isotope of mass 203" RELATED [ChemIDplus:]
synonym: "(203)81Tl" RELATED [IUPAC:]
synonym: "(203)Tl" RELATED [IUPAC:]
synonym: "thallium-203" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[203Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30440

[Term]
id: CHEBI:37803
name: thallium-205
def: "The stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium." []
synonym: "thallium-205" EXACT IUPAC_NAME [IUPAC:]
synonym: "(205)81Tl" RELATED [IUPAC:]
synonym: "thallium, isotope of mass 205" RELATED [ChemIDplus:]
synonym: "(205)Tl" RELATED [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[205Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30440

[Term]
id: CHEBI:37804
name: thallium-201
def: "The radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours." []
synonym: "(201)81Tl" RELATED [IUPAC:]
synonym: "(201)Tl" RELATED [IUPAC:]
synonym: "thallium-201" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium, isotope of mass 201" RELATED [ChemIDplus:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[201Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/i1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-OIOBTWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30440

[Term]
id: CHEBI:37805
name: thallium-199
def: "The radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours." []
synonym: "thallium, isotope of mass 199" RELATED [ChemIDplus:]
synonym: "(199)81Tl" RELATED [IUPAC:]
synonym: "(199)Tl" RELATED [IUPAC:]
synonym: "thallium-199" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[199Tl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tl/i1-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-FTXFMUIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30440

[Term]
id: CHEBI:33306
name: carbon group element atom
synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonoides" RELATED [ChEBI:]
synonym: "cristallogenes" RELATED [ChEBI:]
synonym: "carbon group elements" RELATED [ChEBI:]
synonym: "carbon group element" RELATED [ChEBI:]
synonym: "group IV elements" RELATED [ChEBI:]
synonym: "cristallogene" RELATED [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:27594
name: carbon atom
alt_id: CHEBI:3399
alt_id: CHEBI:23009
def: "A carbon group element atom that has formula C." []
synonym: "Kohlenstoff" RELATED [ChEBI:]
synonym: "carbonium" RELATED [ChEBI:]
synonym: "C" RELATED [IUPAC:]
synonym: "carbono" RELATED [ChEBI:]
synonym: "6C" RELATED [IUPAC:]
synonym: "carbon" RELATED [ChEBI:]
synonym: "carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbone" RELATED [ChEBI:]
synonym: "Carbon" RELATED [KEGG COMPOUND:]
synonym: "C" RELATED [KEGG COMPOUND:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33306
is_a: CHEBI:25585

[Term]
id: CHEBI:36930
name: carbon-10 atom
def: "A carbon atom that has formula C." []
synonym: "(10)C" RELATED [IUPAC:]
synonym: "carbon, isotope of mass 10" RELATED [ChemIDplus:]
synonym: "carbon-10" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon-10" RELATED [ChEBI:]
synonym: "(10)6C" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[10C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27594

[Term]
id: CHEBI:36929
name: carbon-11 atom
def: "A carbon atom that has formula C." []
synonym: "(11)C" RELATED [IUPAC:]
synonym: "carbon-11" RELATED [ChEBI:]
synonym: "(11)6C" RELATED [IUPAC:]
synonym: "carbon-11" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon, isotope of mass 11" RELATED [ChemIDplus:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[11C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27594

[Term]
id: CHEBI:36931
name: carbon-12 atom
def: "A carbon atom that has formula C." []
synonym: "carbon-12" RELATED [ChEBI:]
synonym: "carbon-12" EXACT IUPAC_NAME [IUPAC:]
synonym: "(12)6C" RELATED [IUPAC:]
synonym: "(12)C" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[12C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27594

[Term]
id: CHEBI:36928
name: carbon-13 atom
def: "A carbon atom that has formula C." []
synonym: "carbon, isotope of mass 13" RELATED [ChemIDplus:]
synonym: "carbon-13" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13)6C" RELATED [IUPAC:]
synonym: "carbon-13 atom" EXACT [ChemIDplus:]
synonym: "carbon-13" RELATED [ChEBI:]
synonym: "(13)C" RELATED [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[13C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27594

[Term]
id: CHEBI:36927
name: carbon-14 atom
def: "A carbon atom that has formula C." []
synonym: "carbon-14" RELATED [ChEBI:]
synonym: "(14)C" RELATED [IUPAC:]
synonym: "(14)6C" RELATED [IUPAC:]
synonym: "carbon-14" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon, isotope of mass 14" RELATED [ChemIDplus:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[14C]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/C/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27594

[Term]
id: CHEBI:27573
name: silicon atom
alt_id: CHEBI:9140
alt_id: CHEBI:26676
def: "A carbon group element atom that has formula Si." []
synonym: "silicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicio" RELATED [ChEBI:]
synonym: "silicium" RELATED [ChEBI:]
synonym: "silicon" RELATED [ChEBI:]
synonym: "Silizium" RELATED [ChEBI:]
synonym: "14Si" RELATED [IUPAC:]
synonym: "Si" RELATED [IUPAC:]
synonym: "Silicon" RELATED [KEGG COMPOUND:]
synonym: "Si" RELATED [KEGG COMPOUND:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33306
is_a: CHEBI:25585

[Term]
id: CHEBI:37974
name: silicon-29 atom
def: "The stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2." []
synonym: "silicon-29" EXACT IUPAC_NAME [IUPAC:]
synonym: "(29)14Si" RELATED [IUPAC:]
synonym: "silicon-29" RELATED [ChEBI:]
synonym: "(29)Si" RELATED [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[29Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27573

[Term]
id: CHEBI:37975
name: silicon-28 atom
def: "The stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon." []
synonym: "silicon-28" RELATED [ChEBI:]
synonym: "silicon-28" EXACT IUPAC_NAME [IUPAC:]
synonym: "(28)14Si" RELATED [IUPAC:]
synonym: "(28)Si" RELATED [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[28Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27573

[Term]
id: CHEBI:37976
name: silicon-30 atom
def: "The stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon." []
synonym: "(30)14Si" RELATED [IUPAC:]
synonym: "(30)Si" RELATED [IUPAC:]
synonym: "silicon-30" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon-30" RELATED [ChEBI:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[30Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27573

[Term]
id: CHEBI:37977
name: silicon-31 atom
def: "The radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2." []
synonym: "(31)Si" RELATED [IUPAC:]
synonym: "silicon-31" RELATED [ChEBI:]
synonym: "silicon-31" EXACT IUPAC_NAME [IUPAC:]
synonym: "(31)14Si" RELATED [IUPAC:]
synonym: "silicon, isotope of mass 31" RELATED [ChemIDplus:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[31Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/i1+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27573

[Term]
id: CHEBI:37978
name: silicon-32 atom
def: "The radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years." []
synonym: "silicon, isotope of mass 32" RELATED [ChemIDplus:]
synonym: "(32)14Si" RELATED [IUPAC:]
synonym: "silicon-32" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon-32" RELATED [ChEBI:]
synonym: "(32)Si" RELATED [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[32Si]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Si/i1+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27573

[Term]
id: CHEBI:30441
name: germanium atom
def: "A carbon group element atom that has formula Ge." []
synonym: "germanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED [IUPAC:]
synonym: "germanium" RELATED [ChEBI:]
synonym: "32Ge" RELATED [IUPAC:]
synonym: "germanio" RELATED [ChEBI:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ge" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNPVGFCGXDBREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33306
is_a: CHEBI:25585

[Term]
id: CHEBI:52758
name: germanium-73 atom
def: "The stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2." []
synonym: "(73)Ge" RELATED [IUPAC:]
synonym: "(73)32Ge" RELATED [IUPAC:]
synonym: "germanium-73" RELATED [ChEBI:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[73Ge]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ge/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=GNPVGFCGXDBREM-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30441

[Term]
id: CHEBI:27007
name: tin atom
def: "A carbon group element atom that has formula Sn." []
synonym: "estano" RELATED [ChEBI:]
synonym: "tin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED [IUPAC:]
synonym: "tin" RELATED [ChEBI:]
synonym: "stannum" RELATED [IUPAC:]
synonym: "etain" RELATED [ChEBI:]
synonym: "50Sn" RELATED [IUPAC:]
synonym: "Zinn" RELATED [ChemIDplus:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33521
is_a: CHEBI:33306

[Term]
id: CHEBI:52230
name: tin-119 atom
def: "The stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2." []
synonym: "(119)Sn" RELATED [IUPAC:]
synonym: "(119)50Sn" RELATED [IUPAC:]
synonym: "tin-119" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin-119" RELATED [ChEBI:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[119Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:52231
name: tin-120 atom
def: "The stable isotope of tin with relative atomic mass 119.902199 and 32.58 atom percent natural abundance." []
synonym: "tin-120" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin-120" RELATED [ChEBI:]
synonym: "(120)50Sn" RELATED [IUPAC:]
synonym: "(120)Sn" RELATED [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[120Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:52232
name: tin-118 atom
def: "The stable isotope of tin with relative atomic mass 117.901609 and 24.22 atom percent natural abundance." []
synonym: "tin-118" EXACT IUPAC_NAME [IUPAC:]
synonym: "(118)Sn" RELATED [IUPAC:]
synonym: "(118)50Sn" RELATED [IUPAC:]
synonym: "tin-118" RELATED [ChEBI:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[118Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:52233
name: tin-116 atom
def: "The stable isotope of tin with relative atomic mass 115.901747 and 14.54 atom percent natural abundance." []
synonym: "tin-116" RELATED [ChEBI:]
synonym: "(116)50Sn" RELATED [IUPAC:]
synonym: "tin-116" EXACT IUPAC_NAME [IUPAC:]
synonym: "(116)Sn" RELATED [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[116Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-OIOBTWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:52234
name: tin-117 atom
def: "The stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2." []
synonym: "(117)Sn" RELATED [IUPAC:]
synonym: "tin-117" RELATED [ChEBI:]
synonym: "tin-117" EXACT IUPAC_NAME [IUPAC:]
synonym: "(117)50Sn" RELATED [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[117Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:52235
name: tin-115 atom
def: "The stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2." []
synonym: "tin-115" RELATED [ChEBI:]
synonym: "(115)Sn" RELATED [IUPAC:]
synonym: "(115)50Sn" RELATED [IUPAC:]
synonym: "tin-115" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[115Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sn/i1-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-AHCXROLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27007

[Term]
id: CHEBI:25016
name: lead atom
def: "A carbon group element atom that has formula Pb." []
synonym: "plomb" RELATED [ChEBI:]
synonym: "Pb" RELATED [IUPAC:]
synonym: "lead" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blei" RELATED [ChEBI:]
synonym: "plomo" RELATED [ChEBI:]
synonym: "plumbum" RELATED [IUPAC:]
synonym: "82Pb" RELATED [IUPAC:]
synonym: "lead" RELATED [ChEBI:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33521
is_a: CHEBI:33306

[Term]
id: CHEBI:33300
name: pnictogen
synonym: "pnictogenes" RELATED [ChEBI:]
synonym: "nitrogenoides" RELATED [ChEBI:]
synonym: "pnictogene" RELATED [ChEBI:]
synonym: "group V elements" RELATED [ChEBI:]
synonym: "group 15 elements" RELATED [ChEBI:]
synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogenoideos" RELATED [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:25555
name: nitrogen atom
synonym: "7N" RELATED [IUPAC:]
synonym: "N" RELATED [IUPAC:]
synonym: "azote" RELATED [IUPAC:]
synonym: "Stickstoff" RELATED [ChEBI:]
synonym: "nitrogeno" RELATED [ChEBI:]
synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25585
is_a: CHEBI:33300

[Term]
id: CHEBI:36934
name: nitrogen-15 atom
def: "The stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen." []
synonym: "(15)N" RELATED [IUPAC:]
synonym: "nitrogen, isotope of mass 15" RELATED [ChemIDplus:]
synonym: "nitrogen-15" RELATED [ChEBI:]
synonym: "(15)7N" RELATED [IUPAC:]
synonym: "nitrogen-15" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25555

[Term]
id: CHEBI:36935
name: nitrogen-13 atom
def: "The radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min." []
synonym: "(13)N" RELATED [IUPAC:]
synonym: "nitrogen-13" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13)7N" RELATED [IUPAC:]
synonym: "nitrogen, isotope of mass 13" RELATED [ChemIDplus:]
synonym: "nitrogen-13" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25555

[Term]
id: CHEBI:36936
name: nitrogen-16 atom
synonym: "(16)N" RELATED [IUPAC:]
synonym: "nitrogen, isotope of mass 16" RELATED [ChemIDplus:]
synonym: "nitrogen-16" EXACT IUPAC_NAME [IUPAC:]
synonym: "(16)7N" RELATED [IUPAC:]
synonym: "nitrogen-16" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25555

[Term]
id: CHEBI:36937
name: nitrogen-17 atom
synonym: "nitrogen-17" RELATED [ChEBI:]
synonym: "nitrogen-17" EXACT IUPAC_NAME [IUPAC:]
synonym: "(17)7N" RELATED [IUPAC:]
synonym: "(17)N" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25555

[Term]
id: CHEBI:36938
name: nitrogen-14 atom
def: "The stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen." []
synonym: "nitrogen-14" RELATED [ChEBI:]
synonym: "(14)7N" RELATED [IUPAC:]
synonym: "(14)N" RELATED [IUPAC:]
synonym: "nitrogen-14" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25555

[Term]
id: CHEBI:28659
name: phosphorus atom
alt_id: CHEBI:26080
alt_id: CHEBI:8168
def: "A pnictogen that has formula P." []
synonym: "phosphorus" RELATED [ChEBI:]
synonym: "Phosphor" RELATED [ChEBI:]
synonym: "fosforo" RELATED [ChEBI:]
synonym: "15P" RELATED [IUPAC:]
synonym: "P" RELATED [IUPAC:]
synonym: "phosphore" RELATED [ChEBI:]
synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorus" RELATED [KEGG COMPOUND:]
synonym: "P" RELATED [KEGG COMPOUND:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33300
is_a: CHEBI:25585

[Term]
id: CHEBI:37971
name: phosphorus-31 atom
def: "The stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2." []
synonym: "phosphorus-31" RELATED [ChEBI:]
synonym: "(31)P" RELATED [IUPAC:]
synonym: "phosphorus-31" EXACT IUPAC_NAME [IUPAC:]
synonym: "(31)15P" RELATED [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[31P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28659

[Term]
id: CHEBI:37972
name: phosphorus-32 atom
def: "The radioactive isotope of phosphorus with relative atomic mass 31.973907 and half-life of 14.26 days." []
synonym: "(32)P" RELATED [IUPAC:]
synonym: "(32)15P" RELATED [IUPAC:]
synonym: "phosphorus-32" RELATED [ChEBI:]
synonym: "phosphorus-32" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus, isotope of mass 32" RELATED [ChemIDplus:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[32P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28659

[Term]
id: CHEBI:37973
name: phosphorus-33 atom
def: "The radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2." []
synonym: "phosphorus-33" RELATED [ChEBI:]
synonym: "phosphorus-33" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus, isotope of mass 33" RELATED [ChemIDplus:]
synonym: "(33)15P" RELATED [IUPAC:]
synonym: "(33)P" RELATED [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[33P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/P/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28659

[Term]
id: CHEBI:27563
name: arsenic atom
alt_id: CHEBI:22630
alt_id: CHEBI:2845
def: "A pnictogen that has formula As." []
synonym: "arsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenicum" RELATED [ChEBI:]
synonym: "Arsen" RELATED [ChemIDplus:]
synonym: "33As" RELATED [IUPAC:]
synonym: "arsenico" RELATED [ChEBI:]
synonym: "arsenic" RELATED [ChEBI:]
synonym: "Arsenic" RELATED [KEGG COMPOUND:]
synonym: "As" RELATED [KEGG COMPOUND:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/As" RELATED InChI [ChEBI:]
synonym: "InChIKey=RQNWIZPPADIBDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33300

[Term]
id: CHEBI:30513
name: antimony atom
def: "A pnictogen that has formula Sb." []
synonym: "Sb" RELATED [IUPAC:]
synonym: "Antimon" RELATED [ChEBI:]
synonym: "antimoine" RELATED [ChEBI:]
synonym: "antimonio" RELATED [ChEBI:]
synonym: "51Sb" RELATED [IUPAC:]
synonym: "antimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "stibium" RELATED [IUPAC:]
synonym: "antimony" RELATED [ChEBI:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[Sb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33300

[Term]
id: CHEBI:33301
name: bismuth atom
def: "A pnictogen that has formula Bi." []
synonym: "Bi" RELATED [IUPAC:]
synonym: "bismuth" RELATED [ChEBI:]
synonym: "bismuth" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wismut" RELATED [ChEBI:]
synonym: "83Bi" RELATED [IUPAC:]
synonym: "bismuto" RELATED [ChEBI:]
synonym: "Bismut" RELATED [ChEBI:]
synonym: "Bi" RELATED FORMULA [ChEBI:]
synonym: "[Bi]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bi" RELATED InChI [ChEBI:]
synonym: "InChIKey=JCXGWMGPZLAOME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33300
is_a: CHEBI:33521

[Term]
id: CHEBI:33303
name: chalcogen
def: "Any p-block element belonging to the group 16 family of the periodic table." []
synonym: "calcogeno" RELATED [ChEBI:]
synonym: "chalcogene" RELATED [ChEBI:]
synonym: "chalcogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "anfigeno" RELATED [ChEBI:]
synonym: "Chalkogene" RELATED [ChEBI:]
synonym: "chalcogenes" RELATED [ChEBI:]
synonym: "calcogenos" RELATED [ChEBI:]
synonym: "group VI elements" RELATED [ChEBI:]
synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "group 16 elements" RELATED [ChEBI:]
synonym: "anfigenos" RELATED [ChEBI:]
synonym: "Chalkogen" RELATED [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:25805
name: oxygen atom
def: "A chalcogen that has formula O." []
synonym: "O" RELATED [IUPAC:]
synonym: "8O" RELATED [IUPAC:]
synonym: "oxygen" RELATED [ChEBI:]
synonym: "oxygene" RELATED [ChEBI:]
synonym: "oxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sauerstoff" RELATED [ChEBI:]
synonym: "oxigeno" RELATED [ChEBI:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25585
is_a: CHEBI:33303

[Term]
id: CHEBI:33815
name: oxygen-18 atom
def: "The stable isotope of oxygen with relative atomic mass 17.999160 and 0.205 atom percent natural abundance." []
synonym: "schwerer Sauerstoff" RELATED [ChEBI:]
synonym: "oxygen-18" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen-18" RELATED [ChEBI:]
synonym: "(18)8O" RELATED [IUPAC:]
synonym: "heavy oxygen" RELATED [ChEBI:]
synonym: "oxygen, isotope of mass 18" RELATED [ChemIDplus:]
synonym: "(18)O" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[18O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25805

[Term]
id: CHEBI:33818
name: oxygen-16 atom
def: "The stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen." []
synonym: "(16)8O" RELATED [IUPAC:]
synonym: "oxygen-16" RELATED [ChEBI:]
synonym: "oxygen-16" EXACT IUPAC_NAME [IUPAC:]
synonym: "(16)O" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[16O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25805

[Term]
id: CHEBI:33819
name: oxygen-17 atom
def: "The stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen." []
synonym: "oxygen-17" RELATED [ChEBI:]
synonym: "(17)O" RELATED [IUPAC:]
synonym: "oxygen-17" EXACT IUPAC_NAME [IUPAC:]
synonym: "(17)8O" RELATED [IUPAC:]
synonym: "oxygen, isotope of mass 17" RELATED [ChemIDplus:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[17O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25805

[Term]
id: CHEBI:36932
name: oxygen-15 atom
def: "The radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s." []
synonym: "oxygen-15" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen-15" RELATED [ChEBI:]
synonym: "oxygen, isotope of mass 15" RELATED [ChemIDplus:]
synonym: "(15)O" RELATED [IUPAC:]
synonym: "(15)8O" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[15O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25805

[Term]
id: CHEBI:36933
name: oxygen-19 atom
def: "An oxygen atom that has formula O." []
synonym: "oxygen-19" RELATED [ChEBI:]
synonym: "(19)O" RELATED [IUPAC:]
synonym: "oxygen-19" EXACT IUPAC_NAME [IUPAC:]
synonym: "(19)8O" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[19O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/O/i1+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25805

[Term]
id: CHEBI:26833
name: sulfur atom
def: "A chalcogen that has formula S." []
synonym: "theion" RELATED [IUPAC:]
synonym: "sulphur" RELATED [ChEBI:]
synonym: "16S" RELATED [IUPAC:]
synonym: "sulfur" RELATED [ChEBI:]
synonym: "soufre" RELATED [ChEBI:]
synonym: "sulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED [IUPAC:]
synonym: "Schwefel" RELATED [ChEBI:]
synonym: "azufre" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:25585
is_a: CHEBI:33303

[Term]
id: CHEBI:37979
name: sulfur-32 atom
def: "The stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur." []
synonym: "sulfur-32" RELATED [ChEBI:]
synonym: "sulfur-32" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur, isotope of mass 32" RELATED [ChemIDplus:]
synonym: "(32)S" RELATED [IUPAC:]
synonym: "sulphur-32" RELATED [ChEBI:]
synonym: "(32)16S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[32S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37980
name: sulfur-33 atom
def: "The stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2." []
synonym: "(33)S" RELATED [IUPAC:]
synonym: "sulfur-33" RELATED [ChEBI:]
synonym: "sulfur-33" EXACT IUPAC_NAME [IUPAC:]
synonym: "(33)16S" RELATED [IUPAC:]
synonym: "sulfur, isotope of mass 33" RELATED [ChemIDplus:]
synonym: "sulphur-33" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[33S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37981
name: sulfur-34 atom
def: "The stable isotope of sulfur with relative atomic mass 33.9678668 and 4.21 atom percent natural abundance." []
synonym: "sulfur-34" RELATED [ChEBI:]
synonym: "sulfur, isotope of mass 34" RELATED [ChemIDplus:]
synonym: "(34)S" RELATED [IUPAC:]
synonym: "(34)16S" RELATED [IUPAC:]
synonym: "sulphur-34" RELATED [ChEBI:]
synonym: "sulfur-34" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[34S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37982
name: sulfur-36 atom
def: "The stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur." []
synonym: "sulphur-36" RELATED [ChEBI:]
synonym: "(36)16S" RELATED [IUPAC:]
synonym: "sulfur-36" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur-36" RELATED [ChEBI:]
synonym: "sulfur, isotope of mass 36" RELATED [ChemIDplus:]
synonym: "(36)S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[36S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37983
name: sulfur-35 atom
def: "The radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days." []
synonym: "sulfur-35" RELATED [ChEBI:]
synonym: "(35)S" RELATED [IUPAC:]
synonym: "sulfur, isotope of mass 35" RELATED [ChemIDplus:]
synonym: "sulfur-35" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphur-35" RELATED [ChEBI:]
synonym: "(35)16S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[35S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37984
name: sulfur-37 atom
def: "The radioactive isotope of sulfur with relative atomic mass 36.9711257 and  half-life of 5.05 min." []
synonym: "sulfur, isotope of mass 37" RELATED [ChemIDplus:]
synonym: "sulfur-37" EXACT IUPAC_NAME [IUPAC:]
synonym: "(37)S" RELATED [IUPAC:]
synonym: "sulphur-37" RELATED [ChEBI:]
synonym: "(37)16S" RELATED [IUPAC:]
synonym: "sulfur-37" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[37S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-BKFZFHPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:37985
name: sulfur-38 atom
def: "The radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min." []
synonym: "sulfur-38" RELATED [ChEBI:]
synonym: "sulphur-38" RELATED [ChEBI:]
synonym: "sulfur, isotope of mass 38" RELATED [ChemIDplus:]
synonym: "(38)16S" RELATED [IUPAC:]
synonym: "sulfur-38" EXACT IUPAC_NAME [IUPAC:]
synonym: "(38)S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[38S]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/S/i1+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-LZFNBGRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:26833

[Term]
id: CHEBI:27568
name: selenium atom
alt_id: CHEBI:26627
alt_id: CHEBI:9091
def: "A chalcogen that has formula Se." []
synonym: "Selen" RELATED [ChemIDplus:]
synonym: "34Se" RELATED [IUPAC:]
synonym: "selenium" RELATED [ChEBI:]
synonym: "selenium" RELATED [ChEBI:]
synonym: "selenio" RELATED [ChEBI:]
synonym: "selenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" RELATED [IUPAC:]
synonym: "Selenium" RELATED [KEGG COMPOUND:]
synonym: "Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUGBHKTXTAQXES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33303
is_a: CHEBI:25585

[Term]
id: CHEBI:52457
name: selenium-77 atom
def: "The stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2." []
synonym: "(77)34Se" RELATED [IUPAC:]
synonym: "(77)Se" RELATED [IUPAC:]
synonym: "selenium-77" RELATED [ChEBI:]
synonym: "selenium-77" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[77Se]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Se/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=BUGBHKTXTAQXES-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27568

[Term]
id: CHEBI:30452
name: tellurium atom
def: "A chalcogen that has formula Te." []
synonym: "tellure" RELATED [ChEBI:]
synonym: "52Te" RELATED [IUPAC:]
synonym: "teluro" RELATED [ChEBI:]
synonym: "tellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium" RELATED [ChEBI:]
synonym: "Tellur" RELATED [ChEBI:]
synonym: "Te" RELATED [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Te" RELATED InChI [ChEBI:]
synonym: "InChIKey=PORWMNRCUJJQNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33303

[Term]
id: CHEBI:52452
name: tellurium-125 atom
def: "The stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2." []
synonym: "tellurium-125" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium-125" RELATED [ChEBI:]
synonym: "(125)52Te" RELATED [IUPAC:]
synonym: "(125)Te" RELATED [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[125Te]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Te/i1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=PORWMNRCUJJQNO-OIOBTWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:30452

[Term]
id: CHEBI:33313
name: polonium atom
def: "A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia)." []
synonym: "polonium" RELATED [ChEBI:]
synonym: "84Po" RELATED [IUPAC:]
synonym: "polonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonio" RELATED [ChEBI:]
synonym: "Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33303
is_a: CHEBI:33521

[Term]
id: CHEBI:37340
name: polonium-210 atom
def: "The radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium." []
synonym: "(210)Po" RELATED [IUPAC:]
synonym: "polonium-210" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium, isotope of mass 210" RELATED [ChemIDplus:]
synonym: "polonium-210" RELATED [ChEBI:]
synonym: "(210)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[210Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37341
name: polonium-211 atom
def: "The radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s." []
synonym: "polonium, isotope of mass 211" RELATED [ChemIDplus:]
synonym: "(211)Po" RELATED [IUPAC:]
synonym: "polonium-211" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-211" RELATED [ChEBI:]
synonym: "(211)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[211Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37342
name: polonium-212 atom
def: "The radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus." []
synonym: "(212)Po" RELATED [IUPAC:]
synonym: "polonium-212" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 212" RELATED [ChemIDplus:]
synonym: "polonium-212" EXACT IUPAC_NAME [IUPAC:]
synonym: "(212)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[212Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-AKLPVKDBSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37343
name: polonium-213 atom
def: "The radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus." []
synonym: "(213)Po" RELATED [IUPAC:]
synonym: "polonium-213" RELATED [ChEBI:]
synonym: "polonium-213" EXACT IUPAC_NAME [IUPAC:]
synonym: "(213)84Po" RELATED [IUPAC:]
synonym: "polonium, isotope of mass 213" RELATED [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[213Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-RNFDNDRNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37344
name: polonium-214 atom
def: "The radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus." []
synonym: "(214)84Po" RELATED [IUPAC:]
synonym: "polonium-214" EXACT IUPAC_NAME [IUPAC:]
synonym: "(214)Po" RELATED [IUPAC:]
synonym: "polonium, isotope of mass 214" RELATED [ChemIDplus:]
synonym: "polonium-214" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[214Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+5" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BKFZFHPZSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37345
name: polonium-215 atom
def: "The radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms." []
synonym: "polonium-215" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-215" RELATED [ChEBI:]
synonym: "(215)Po" RELATED [IUPAC:]
synonym: "polonium, isotope of mass 215" RELATED [ChemIDplus:]
synonym: "(215)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[215Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+6" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-LZFNBGRKSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37346
name: polonium-216 atom
def: "The radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s." []
synonym: "polonium-216" EXACT IUPAC_NAME [IUPAC:]
synonym: "(216)Po" RELATED [IUPAC:]
synonym: "polonium-216" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 216" RELATED [ChemIDplus:]
synonym: "(216)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[216Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+7" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-RKEGKUSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37347
name: polonium-217 atom
def: "The radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s." []
synonym: "(217)Po" RELATED [IUPAC:]
synonym: "(217)84Po" RELATED [IUPAC:]
synonym: "polonium-217" RELATED [ChEBI:]
synonym: "polonium-217" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[217Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+8" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-CONNIKPHSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37348
name: polonium-218 atom
def: "The radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min." []
synonym: "(218)Po" RELATED [IUPAC:]
synonym: "polonium-218" RELATED [ChEBI:]
synonym: "(218)84Po" RELATED [IUPAC:]
synonym: "polonium-218" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium, isotope of mass 218" RELATED [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[218Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+9" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-KUYOKYOWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37350
name: polonium-190 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-190" EXACT IUPAC_NAME [IUPAC:]
synonym: "(190)84Po" RELATED [IUPAC:]
synonym: "(190)Po" RELATED [IUPAC:]
synonym: "polonium-190" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[190Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-19" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BTCYYSDASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37351
name: polonium-191 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-191" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-191" RELATED [ChEBI:]
synonym: "(191)Po" RELATED [IUPAC:]
synonym: "(191)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[191Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-18" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-ZWLOOBQPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37352
name: polonium-192 atom
def: "A polonium atom that has formula Po." []
synonym: "(192)Po" RELATED [IUPAC:]
synonym: "polonium-192" RELATED [ChEBI:]
synonym: "(192)84Po" RELATED [IUPAC:]
synonym: "polonium-192" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[192Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-17" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-MEAORNGASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37353
name: polonium-193 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-193" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-193" RELATED [ChEBI:]
synonym: "(193)Po" RELATED [IUPAC:]
synonym: "(193)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[193Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-16" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-KLOSUXQXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37354
name: polonium-194 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-194" EXACT IUPAC_NAME [IUPAC:]
synonym: "(194)84Po" RELATED [IUPAC:]
synonym: "(194)Po" RELATED [IUPAC:]
synonym: "polonium-194" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[194Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-15" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-LPJXZZDMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37355
name: polonium-195 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-195" EXACT IUPAC_NAME [IUPAC:]
synonym: "(195)84Po" RELATED [IUPAC:]
synonym: "polonium-195" RELATED [ChEBI:]
synonym: "(195)Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[195Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-14" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DWTUDRKQSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37356
name: polonium-196 atom
def: "A polonium atom that has formula Po." []
synonym: "(196)Po" RELATED [IUPAC:]
synonym: "(196)84Po" RELATED [IUPAC:]
synonym: "polonium-196" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-196" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[196Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-13" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-QAPNMCNYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37357
name: polonium-197 atom
def: "A polonium atom that has formula Po." []
synonym: "(197)84Po" RELATED [ChEBI:]
synonym: "polonium-197" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-197" RELATED [ChEBI:]
synonym: "(197)Po" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[197Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-12" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DFNMHJECSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37358
name: polonium-198 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-198" EXACT IUPAC_NAME [IUPAC:]
synonym: "(198)84Po" RELATED [IUPAC:]
synonym: "(198)Po" RELATED [IUPAC:]
synonym: "polonium-198" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[198Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-11" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DSSHQIQSSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37359
name: polonium-199 atom
def: "A polonium atom that has formula Po." []
synonym: "(199)84Po" RELATED [IUPAC:]
synonym: "polonium-199" RELATED [ChEBI:]
synonym: "polonium-199" EXACT IUPAC_NAME [IUPAC:]
synonym: "(199)Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[199Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-10" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-CBESVEIWSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37360
name: polonium-200 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-200" RELATED [ChEBI:]
synonym: "(200)Po" RELATED [IUPAC:]
synonym: "polonium-200" EXACT IUPAC_NAME [IUPAC:]
synonym: "(200)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[200Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-9" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DBXDQKISSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37361
name: polonium-201 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-201" EXACT IUPAC_NAME [IUPAC:]
synonym: "(201)Po" RELATED [IUPAC:]
synonym: "polonium-201" RELATED [ChEBI:]
synonym: "(201)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[201Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-8" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-QQVBLGSISA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37362
name: polonium-202 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-202" RELATED [ChEBI:]
synonym: "(202)84Po" RELATED [IUPAC:]
synonym: "polonium-202" EXACT IUPAC_NAME [IUPAC:]
synonym: "(202)Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[202Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-7" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-NOHWODKXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37363
name: polonium-203 atom
def: "The radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min." []
synonym: "polonium-203" EXACT IUPAC_NAME [IUPAC:]
synonym: "(203)84Po" RELATED [IUPAC:]
synonym: "(203)Po" RELATED [IUPAC:]
synonym: "polonium-203" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 203" RELATED [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[203Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-6" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-VENIDDJXSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37364
name: polonium-204 atom
def: "A polonium atom that has formula Po." []
synonym: "polonium-204" EXACT IUPAC_NAME [IUPAC:]
synonym: "(204)Po" RELATED [IUPAC:]
synonym: "polonium-204" RELATED [ChEBI:]
synonym: "(204)84Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[204Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-5" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-FTXFMUIASA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37365
name: polonium-205 atom
def: "The radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h." []
synonym: "polonium-205" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 205" RELATED [ChemIDplus:]
synonym: "(205)84Po" RELATED [IUPAC:]
synonym: "(205)Po" RELATED [IUPAC:]
synonym: "polonium-205" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[205Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-4" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-AHCXROLUSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37366
name: polonium-206 atom
def: "The radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days." []
synonym: "polonium-206" RELATED [ChEBI:]
synonym: "polonium-206" EXACT IUPAC_NAME [IUPAC:]
synonym: "(206)84Po" RELATED [IUPAC:]
synonym: "(206)Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[206Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-OIOBTWANSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37367
name: polonium-207 atom
def: "The radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h." []
synonym: "(207)84Po" RELATED [IUPAC:]
synonym: "polonium-207" EXACT IUPAC_NAME [IUPAC:]
synonym: "(207)Po" RELATED [IUPAC:]
synonym: "polonium, isotope of mass 207" RELATED [ChemIDplus:]
synonym: "polonium-207" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[207Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-YPZZEJLDSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37368
name: polonium-208 atom
def: "The radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years." []
synonym: "polonium-208" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-208" RELATED [ChEBI:]
synonym: "(208)84Po" RELATED [IUPAC:]
synonym: "(208)Po" RELATED [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[208Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37369
name: polonium-209 atom
def: "The radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years." []
synonym: "(209)Po" RELATED [IUPAC:]
synonym: "(209)84Po" RELATED [IUPAC:]
synonym: "polonium-209" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-209" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[209Po]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Po/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:24473
name: halogen
synonym: "halogene" RELATED [ChEBI:]
synonym: "halogenos" RELATED [ChEBI:]
synonym: "group VII elements" RELATED [ChEBI:]
synonym: "group 17 elements" RELATED [ChEBI:]
synonym: "Halogene" RELATED [ChEBI:]
synonym: "halogeno" RELATED [ChEBI:]
synonym: "halogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "halogenes" RELATED [ChEBI:]
synonym: "halogens" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:25585
is_a: CHEBI:33560

[Term]
id: CHEBI:22927
name: bromine atom
def: "A halogen that has formula Br." []
synonym: "bromo" RELATED [ChEBI:]
synonym: "bromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br" RELATED [ChEBI:]
synonym: "brome" RELATED [ChEBI:]
synonym: "Brom" RELATED [ChEBI:]
synonym: "bromum" RELATED [ChEBI:]
synonym: "bromine" RELATED [ChEBI:]
synonym: "35Br" RELATED [IUPAC:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[Br]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24473

[Term]
id: CHEBI:52743
name: bromine-79 atom
def: "The stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2." []
synonym: "(79)Br" RELATED [IUPAC:]
synonym: "(79)35Br" RELATED [IUPAC:]
synonym: "bromine-79" RELATED [ChEBI:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[79Br]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Br/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22927

[Term]
id: CHEBI:23116
name: chlorine atom
def: "A halogen that has formula Cl." []
synonym: "17Cl" RELATED [IUPAC:]
synonym: "cloro" RELATED [ChEBI:]
synonym: "chlore" RELATED [ChEBI:]
synonym: "chlorum" RELATED [ChEBI:]
synonym: "Chlor" RELATED [ChEBI:]
synonym: "Cl" RELATED [IUPAC:]
synonym: "chlorine" RELATED [ChEBI:]
synonym: "chlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cl" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24473

[Term]
id: CHEBI:24061
name: fluorine atom
def: "A halogen that has formula F." []
synonym: "fluor" RELATED [ChEBI:]
synonym: "fluorine" RELATED [ChEBI:]
synonym: "Fluor" RELATED [ChemIDplus:]
synonym: "fluorum" RELATED [ChEBI:]
synonym: "fluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "F" RELATED [IUPAC:]
synonym: "9F" RELATED [IUPAC:]
synonym: "fluor" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24473

[Term]
id: CHEBI:36939
name: fluorine-18 atom
def: "The radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min." []
synonym: "fluorine-18" EXACT IUPAC_NAME [IUPAC:]
synonym: "(18)9F" RELATED [IUPAC:]
synonym: "(18)F" RELATED [IUPAC:]
synonym: "fluorine, isotope of mass 18" RELATED [ChemIDplus:]
synonym: "fluorine-18" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[18F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24061

[Term]
id: CHEBI:36940
name: fluorine-19 atom
def: "The stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2." []
synonym: "(19)9F" RELATED [IUPAC:]
synonym: "fluorine-19" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorine-19" RELATED [ChEBI:]
synonym: "(19)F" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[19F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/F/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24061

[Term]
id: CHEBI:24859
name: iodine atom
def: "Chemical element with atomic number 53." []
synonym: "iodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine" RELATED [ChEBI:]
synonym: "J" RELATED [ChEBI:]
synonym: "iode" RELATED [ChEBI:]
synonym: "iodium" RELATED [ChEBI:]
synonym: "yodo" RELATED [ChEBI:]
synonym: "Iod" RELATED [ChEBI:]
synonym: "I" RELATED [ChEBI:]
synonym: "Jod" RELATED [ChEBI:]
synonym: "53I" RELATED [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24473

[Term]
id: CHEBI:52631
name: iodine-127 atom
def: "The stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2." []
synonym: "(127)I" RELATED [IUPAC:]
synonym: "iodine-127" RELATED [ChEBI:]
synonym: "iodine-127" EXACT IUPAC_NAME [IUPAC:]
synonym: "(127)53I" RELATED [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[127I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24859

[Term]
id: CHEBI:52636
name: iodine-129 atom
def: "The isotope of iodine with relative atomic mass 128.904988, and nuclear spin 7/2." []
synonym: "iodine-129" EXACT IUPAC_NAME [IUPAC:]
synonym: "(129)53I" RELATED [IUPAC:]
synonym: "iodine-129" RELATED [ChEBI:]
synonym: "(129)I" RELATED [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[129I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/I/i1+2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24859

[Term]
id: CHEBI:30415
name: astatine atom
def: "A halogen that has formula At." []
synonym: "astatine" RELATED [ChEBI:]
synonym: "At" RELATED [IUPAC:]
synonym: "Astat" RELATED [ChEBI:]
synonym: "astate" RELATED [ChEBI:]
synonym: "85At" RELATED [IUPAC:]
synonym: "astato" RELATED [ChEBI:]
synonym: "astatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/At" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:24473

[Term]
id: CHEBI:33559
name: s-block element atom
synonym: "s-block elements" RELATED [ChEBI:]
synonym: "s-block element" RELATED [ChEBI:]
is_a: CHEBI:33250

[Term]
id: CHEBI:33521
name: metal atom
alt_id: CHEBI:25217
alt_id: CHEBI:6788
synonym: "metal" RELATED [ChEBI:]
synonym: "metaux" RELATED [ChEBI:]
synonym: "Metalle" RELATED [ChEBI:]
synonym: "metallum" RELATED [ChEBI:]
synonym: "metal" RELATED [ChEBI:]
synonym: "metales" RELATED [ChEBI:]
synonym: "metals" RELATED [ChEBI:]
synonym: "metal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metall" RELATED [ChEBI:]
synonym: "Metal" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33250

[Term]
id: CHEBI:33561
name: d-block element atom
synonym: "d-block element" RELATED [ChEBI:]
synonym: "d-block elements" RELATED [ChEBI:]
is_a: CHEBI:33521
is_a: CHEBI:27081

[Term]
id: CHEBI:33340
name: zinc group element atom
synonym: "zinc group element" RELATED [ChEBI:]
synonym: "zinc group elements" RELATED [ChEBI:]
synonym: "group 12 elements" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33561

[Term]
id: CHEBI:27363
name: zinc atom
def: "A zinc group element atom that has formula Zn." []
synonym: "Zn" RELATED [IUPAC:]
synonym: "zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinc" RELATED [ChEBI:]
synonym: "Zink" RELATED [ChEBI:]
synonym: "30Zn" RELATED [IUPAC:]
synonym: "zincum" RELATED [ChEBI:]
synonym: "zinc" RELATED [ChEBI:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33340

[Term]
id: CHEBI:22977
name: cadmium atom
def: "A zinc group element atom that has formula Cd." []
synonym: "cadmium" RELATED [ChEBI:]
synonym: "cadmio" RELATED [ChEBI:]
synonym: "48Cd" RELATED [IUPAC:]
synonym: "cadmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" RELATED [IUPAC:]
synonym: "Kadmium" RELATED [NIST Chemistry WebBook:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[Cd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33340

[Term]
id: CHEBI:52619
name: cadmium-111
def: "The stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2." []
synonym: "(111)48Cd" RELATED [IUPAC:]
synonym: "(111)Cd" RELATED [IUPAC:]
synonym: "cadmium-111" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[111Cd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22977

[Term]
id: CHEBI:52620
name: cadmium-113
def: "The isotope of cadmium with relative atomic mass 112.904401, 12.2 atom percent natural abundance and nuclear spin 1/2." []
synonym: "(113)48Cd" RELATED [IUPAC:]
synonym: "(113)Cd" RELATED [IUPAC:]
synonym: "cadmium-113" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[113Cd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cd/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:22977

[Term]
id: CHEBI:25195
name: mercury atom
def: "A zinc group element atom that has formula Hg." []
synonym: "mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercure" RELATED [ChemIDplus:]
synonym: "mercurio" RELATED [ChEBI:]
synonym: "liquid silver" RELATED [ChemIDplus:]
synonym: "Quecksilber" RELATED [ChemIDplus:]
synonym: "quicksilver" RELATED [ChemIDplus:]
synonym: "hydrargyrum" RELATED [IUPAC:]
synonym: "mercury" RELATED [ChEBI:]
synonym: "Hg" RELATED [IUPAC:]
synonym: "80Hg" RELATED [IUPAC:]
synonym: "azogue" RELATED [ChEBI:]
synonym: "Hg" RELATED FORMULA [ChEBI:]
synonym: "[Hg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hg" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33340

[Term]
id: CHEBI:33517
name: ununbium atom
synonym: "112Cp" RELATED [IUPAC:]
synonym: "Uub" RELATED [IUPAC:]
synonym: "Cn" RELATED [IUPAC:]
synonym: "copernicium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ununbium" RELATED [ChEBI:]
synonym: "112Uub" RELATED [IUPAC:]
synonym: "ununbium" RELATED [IUPAC:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:33340

[Term]
id: CHEBI:33345
name: titanium group element atom
synonym: "titanium group elements" RELATED [ChEBI:]
synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "titanium group element" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:33341
name: titanium atom
def: "A titanium group element atom that has formula Ti." []
synonym: "titanio" RELATED [ChEBI:]
synonym: "titanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "22Ti" RELATED [IUPAC:]
synonym: "Ti" RELATED [IUPAC:]
synonym: "titane" RELATED [ChEBI:]
synonym: "Titan" RELATED [ChEBI:]
synonym: "titanium" RELATED [ChEBI:]
synonym: "Ti" RELATED FORMULA [ChEBI:]
synonym: "[Ti]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ti" RELATED InChI [ChEBI:]
synonym: "InChIKey=RTAQQCXQSZGOHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33345

[Term]
id: CHEBI:33342
name: zirconium atom
def: "A titanium group element atom that has formula Zr." []
synonym: "zirconium" RELATED [ChEBI:]
synonym: "zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "40Zr" RELATED [IUPAC:]
synonym: "zirconio" RELATED [ChEBI:]
synonym: "Zirkonium" RELATED [ChEBI:]
synonym: "circonio" RELATED [ChEBI:]
synonym: "Zr" RELATED [IUPAC:]
synonym: "Zr" RELATED FORMULA [ChEBI:]
synonym: "[Zr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Zr" RELATED InChI [ChEBI:]
synonym: "InChIKey=QCWXUUIWCKQGHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33345

[Term]
id: CHEBI:33343
name: hafnium atom
def: "A titanium group element atom that has formula Hf." []
synonym: "hafnium" RELATED [ChEBI:]
synonym: "hafnium" EXACT IUPAC_NAME [IUPAC:]
synonym: "72Hf" RELATED [IUPAC:]
synonym: "Hf" RELATED [IUPAC:]
synonym: "hafnio" RELATED [ChEBI:]
synonym: "Hf" RELATED FORMULA [ChEBI:]
synonym: "[Hf]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Hf" RELATED InChI [ChEBI:]
synonym: "InChIKey=VBJZVLUMGGDVMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33345

[Term]
id: CHEBI:33346
name: rutherfordium atom
def: "A titanium group element atom that has formula Rf." []
synonym: "Ku" RELATED [ChEBI:]
synonym: "104Rf" RELATED [IUPAC:]
synonym: "Rf" RELATED [IUPAC:]
synonym: "rutherfordium" EXACT IUPAC_NAME [IUPAC:]
synonym: "kurchatovium" RELATED [ChEBI:]
synonym: "rutherfordium" RELATED [ChEBI:]
synonym: "rutherfordio" RELATED [ChEBI:]
synonym: "unnilquadium" RELATED [IUPAC:]
synonym: "Unq" RELATED [IUPAC:]
synonym: "Rf" RELATED FORMULA [ChEBI:]
synonym: "[Rf]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rf" RELATED InChI [ChEBI:]
synonym: "InChIKey=YGPLJIIQQIDVFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33345

[Term]
id: CHEBI:33347
name: vanadium group element atom
synonym: "vanadium group element" RELATED [ChEBI:]
synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium group elements" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:27698
name: vanadium atom
alt_id: CHEBI:9930
alt_id: CHEBI:27274
def: "A vanadium group element atom that has formula V." []
synonym: "23V" RELATED [IUPAC:]
synonym: "vanadium" RELATED [ChEBI:]
synonym: "vanadio" RELATED [ChEBI:]
synonym: "V" RELATED [IUPAC:]
synonym: "V" RELATED [KEGG COMPOUND:]
synonym: "vanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vanadium" RELATED [KEGG COMPOUND:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/V" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33347

[Term]
id: CHEBI:33344
name: niobium atom
def: "A vanadium group element atom that has formula Nb." []
synonym: "columbio" RELATED [ChEBI:]
synonym: "Nb" RELATED [IUPAC:]
synonym: "niobio" RELATED [ChEBI:]
synonym: "niobium" RELATED [ChEBI:]
synonym: "columbium" RELATED [NIST Chemistry WebBook:]
synonym: "niobium" EXACT IUPAC_NAME [IUPAC:]
synonym: "41Nb" RELATED [IUPAC:]
synonym: "Niob" RELATED [ChEBI:]
synonym: "Nb" RELATED FORMULA [ChEBI:]
synonym: "[Nb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Nb" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUCVJGMIXFAOAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33347

[Term]
id: CHEBI:52460
name: niobium-93 atom
def: "The stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2." []
synonym: "niobium-93" EXACT IUPAC_NAME [IUPAC:]
synonym: "niobium-93" RELATED [ChEBI:]
synonym: "(93)41Nb" RELATED [IUPAC:]
synonym: "(93)Nb" RELATED [IUPAC:]
synonym: "Nb" RELATED FORMULA [ChEBI:]
synonym: "[93Nb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Nb/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUCVJGMIXFAOAE-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33344

[Term]
id: CHEBI:33348
name: tantalum atom
def: "A vanadium group element atom that has formula Ta." []
synonym: "tantale" RELATED [ChEBI:]
synonym: "tantalum" EXACT IUPAC_NAME [IUPAC:]
synonym: "73Ta" RELATED [IUPAC:]
synonym: "Ta" RELATED [IUPAC:]
synonym: "Tantal" RELATED [ChEBI:]
synonym: "tantalo" RELATED [ChEBI:]
synonym: "tantalum" RELATED [ChEBI:]
synonym: "Ta" RELATED FORMULA [ChEBI:]
synonym: "[Ta]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ta" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUVRBAGPIYLISA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33347

[Term]
id: CHEBI:33349
name: dubnium atom
synonym: "Db" RELATED [IUPAC:]
synonym: "Ns" RELATED [ChEBI:]
synonym: "hahnium" RELATED [ChEBI:]
synonym: "105Db" RELATED [IUPAC:]
synonym: "dubnium" RELATED [ChEBI:]
synonym: "nielsbohrium" RELATED [ChEBI:]
synonym: "dubnio" RELATED [ChEBI:]
synonym: "Unp" RELATED [IUPAC:]
synonym: "Ha" RELATED [ChEBI:]
synonym: "unnilpentium" RELATED [IUPAC:]
synonym: "dubnium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Db" RELATED FORMULA [ChEBI:]
synonym: "[Db]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33347

[Term]
id: CHEBI:33350
name: chromium group element atom
synonym: "group 6 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium group element" RELATED [ChEBI:]
synonym: "chromium group elements" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:28073
name: chromium atom
alt_id: CHEBI:23235
alt_id: CHEBI:3678
def: "A chromium group element atom that has formula Cr." []
synonym: "chrome" RELATED [ChEBI:]
synonym: "Cr" RELATED [IUPAC:]
synonym: "Chrom" RELATED [ChemIDplus:]
synonym: "cromo" RELATED [ChEBI:]
synonym: "chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium" RELATED [ChEBI:]
synonym: "24Cr" RELATED [IUPAC:]
synonym: "Cr" RELATED [KEGG COMPOUND:]
synonym: "Chromium" RELATED [KEGG COMPOUND:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAMTAEIAYCRO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33350

[Term]
id: CHEBI:50076
name: chromium-51
def: "A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival." []
synonym: "Chromium, isotope of mass 51" RELATED [ChemIDplus:]
synonym: "51Cr" RELATED [ChemIDplus:]
synonym: "chromium-51" EXACT IUPAC_NAME [IUPAC:]
synonym: "(51)24Cr" RELATED [IUPAC:]
synonym: "(51)Cr" RELATED [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[51Cr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cr/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=VYZAMTAEIAYCRO-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28073

[Term]
id: CHEBI:28685
name: molybdenum atom
alt_id: CHEBI:25369
alt_id: CHEBI:6968
alt_id: CHEBI:49750
def: "A chromium group element atom that has formula Mo." []
synonym: "Mo" RELATED [IUPAC:]
synonym: "molibdeno" RELATED [ChEBI:]
synonym: "molybdenum" RELATED [ChEBI:]
synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdene" RELATED [ChEBI:]
synonym: "Molybdaen" RELATED [ChEBI:]
synonym: "42Mo" RELATED [IUPAC:]
synonym: "Molybdenum" RELATED [KEGG COMPOUND:]
synonym: "Mo" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mo]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOKXTWBITQBERF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33350

[Term]
id: CHEBI:52633
name: molybdenum-95
def: "The stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2." []
synonym: "(95)Mo" RELATED [IUPAC:]
synonym: "molybdenum-95" EXACT IUPAC_NAME [IUPAC:]
synonym: "(95)42Mo" RELATED [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[95Mo]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mo/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOKXTWBITQBERF-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:28685

[Term]
id: CHEBI:27998
name: tungsten atom
alt_id: CHEBI:9779
alt_id: CHEBI:27170
def: "A chromium group element atom that has formula W." []
synonym: "tungsten" RELATED [ChEBI:]
synonym: "tungsteno" RELATED [ChEBI:]
synonym: "wolfram" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wolfram" RELATED [NIST Chemistry WebBook:]
synonym: "wolframio" RELATED [ChEBI:]
synonym: "W" RELATED [IUPAC:]
synonym: "74W" RELATED [IUPAC:]
synonym: "wolframium" RELATED [ChEBI:]
synonym: "tungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungstene" RELATED [ChEBI:]
synonym: "volframio" RELATED [ChEBI:]
synonym: "Tungsten" RELATED [KEGG COMPOUND:]
synonym: "W" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[W]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/W" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFKWXMTUELFFGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33350

[Term]
id: CHEBI:52462
name: tungsten-183
def: "The stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2." []
synonym: "tungsten-183" EXACT IUPAC_NAME [IUPAC:]
synonym: "(183)74W" RELATED [IUPAC:]
synonym: "(183)W" RELATED [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[183W]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/W/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=WFKWXMTUELFFGS-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:27998

[Term]
id: CHEBI:33351
name: seaborgium atom
synonym: "seaborgium" RELATED [ChEBI:]
synonym: "106Sg" RELATED [IUPAC:]
synonym: "seaborgium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sg" RELATED [IUPAC:]
synonym: "unnilhexium" RELATED [IUPAC:]
synonym: "seaborgio" RELATED [ChEBI:]
synonym: "Unh" RELATED [ChEBI:]
synonym: "Sg" RELATED FORMULA [ChEBI:]
synonym: "[Sg]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33350

[Term]
id: CHEBI:33352
name: manganese group element atom
synonym: "manganese group elements" RELATED [ChEBI:]
synonym: "manganese group element" RELATED [ChEBI:]
synonym: "group 7 elements" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:18291
name: manganese atom
alt_id: CHEBI:6681
alt_id: CHEBI:25153
alt_id: CHEBI:13382
def: "A manganese group element atom that has formula Mn." []
synonym: "Mn" RELATED [IUPAC:]
synonym: "Mangan" RELATED [NIST Chemistry WebBook:]
synonym: "manganeso" RELATED [ChEBI:]
synonym: "manganum" RELATED [ChEBI:]
synonym: "manganese" RELATED [ChEBI:]
synonym: "25Mn" RELATED [IUPAC:]
synonym: "manganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese" RELATED [ChEBI:]
synonym: "Manganese" RELATED [KEGG COMPOUND:]
synonym: "Mn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Mn" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33352

[Term]
id: CHEBI:33353
name: technetium atom
def: "A manganese group element atom that has formula Tc." []
synonym: "technetium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tc" RELATED [IUPAC:]
synonym: "Technetium" RELATED [ChEBI:]
synonym: "technetium" RELATED [ChEBI:]
synonym: "43Tc" RELATED [IUPAC:]
synonym: "technetium" RELATED [ChEBI:]
synonym: "tecnecio" RELATED [ChEBI:]
synonym: "Tc" RELATED FORMULA [ChEBI:]
synonym: "[Tc]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tc" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKLVYJBZJHMRIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33352

[Term]
id: CHEBI:33371
name: technetium-99
def: "A technetium atom that has formula Tc." []
synonym: "technetium-99" EXACT IUPAC_NAME [IUPAC:]
synonym: "(99)Tc" RELATED [IUPAC:]
synonym: "technetium, isotope of mass 99" RELATED [ChemIDplus:]
synonym: "(99)43Tc" RELATED [IUPAC:]
synonym: "Tc" RELATED FORMULA [ChEBI:]
synonym: "[99Tc]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tc/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKLVYJBZJHMRIY-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33353

[Term]
id: CHEBI:49882
name: rhenium atom
alt_id: CHEBI:49879
alt_id: CHEBI:33354
def: "A manganese group element atom that has formula Re." []
synonym: "rhenium" RELATED [ChEBI:]
synonym: "Rhenium" RELATED [ChEBI:]
synonym: "rhenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "75Re" RELATED [IUPAC:]
synonym: "renio" RELATED [ChEBI:]
synonym: "rhenium" RELATED [ChEBI:]
synonym: "Re" RELATED [ChEBI:]
synonym: "Re" RELATED FORMULA [ChEBI:]
synonym: "[Re]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Re" RELATED InChI [ChEBI:]
synonym: "InChIKey=WUAPFZMCVAUBPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33352

[Term]
id: CHEBI:33355
name: bohrium atom
synonym: "Bh" RELATED [IUPAC:]
synonym: "unnilseptium" RELATED [IUPAC:]
synonym: "bohrio" RELATED [ChEBI:]
synonym: "Ns" RELATED [ChEBI:]
synonym: "bohrium" RELATED [ChEBI:]
synonym: "Uns" RELATED [IUPAC:]
synonym: "bohrium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nielsbohrium" RELATED [ChEBI:]
synonym: "107Bh" RELATED [IUPAC:]
synonym: "Bh" RELATED FORMULA [ChEBI:]
synonym: "[Bh]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33352

[Term]
id: CHEBI:33356
name: iron group element atom
synonym: "iron group element" RELATED [ChEBI:]
synonym: "iron group elements" RELATED [ChEBI:]
synonym: "group 8 elements" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:18248
name: iron atom
alt_id: CHEBI:13322
alt_id: CHEBI:24872
alt_id: CHEBI:5974
def: "An iron group element atom that has formula Fe." []
synonym: "Eisen" RELATED [ChEBI:]
synonym: "iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "26Fe" RELATED [IUPAC:]
synonym: "ferrum" RELATED [IUPAC:]
synonym: "Fe" RELATED [IUPAC:]
synonym: "iron" RELATED [ChEBI:]
synonym: "fer" RELATED [ChEBI:]
synonym: "hierro" RELATED [ChEBI:]
synonym: "Iron" RELATED [KEGG COMPOUND:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEEYBQQBJWHFJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33356

[Term]
id: CHEBI:52623
name: iron-57 atom
def: "The stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2." []
synonym: "(57)Fe" RELATED [IUPAC:]
synonym: "(57)26Fe" RELATED [IUPAC:]
synonym: "iron-57" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe" RELATED FORMULA [ChEBI:]
synonym: "[57Fe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fe/i1+1" RELATED InChI [ChEBI:]
synonym: "InChIKey=XEEYBQQBJWHFJM-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:18248

[Term]
id: CHEBI:30682
name: ruthenium atom
def: "An iron group element atom that has formula Ru." []
synonym: "ruthenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "44Ru" RELATED [IUPAC:]
synonym: "Ru" RELATED [IUPAC:]
synonym: "rutenio" RELATED [ChEBI:]
synonym: "ruthenium" RELATED [ChEBI:]
synonym: "Ruthenium" RELATED [ChEBI:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ru" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJTLSVCANCCWHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33356
is_a: CHEBI:33365

[Term]
id: CHEBI:30687
name: osmium atom
def: "An iron group element atom that has formula Os." []
synonym: "osmio" RELATED [ChEBI:]
synonym: "Os" RELATED [IUPAC:]
synonym: "osmium" RELATED [ChEBI:]
synonym: "76Os" RELATED [IUPAC:]
synonym: "osmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Os" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYQBFIAQOQZEGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33356
is_a: CHEBI:33365

[Term]
id: CHEBI:33357
name: hassium atom
synonym: "hahnium" RELATED [ChEBI:]
synonym: "unniloctium" RELATED [IUPAC:]
synonym: "hassium" RELATED [ChEBI:]
synonym: "Hs" RELATED [IUPAC:]
synonym: "hassio" RELATED [ChEBI:]
synonym: "108Hs" RELATED [IUPAC:]
synonym: "Uno" RELATED [IUPAC:]
synonym: "Ha" RELATED [ChEBI:]
synonym: "hassium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hs" RELATED FORMULA [ChEBI:]
synonym: "[Hs]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33356

[Term]
id: CHEBI:33358
name: cobalt group element atom
synonym: "group 9 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt group elements" RELATED [ChEBI:]
synonym: "cobalt group element" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:27638
name: cobalt atom
alt_id: CHEBI:23335
alt_id: CHEBI:3788
def: "A cobalt group element atom that has formula Co." []
synonym: "cobalto" RELATED [ChEBI:]
synonym: "27Co" RELATED [IUPAC:]
synonym: "Co" RELATED [IUPAC:]
synonym: "cobaltum" RELATED [ChEBI:]
synonym: "cobalt" RELATED [ChEBI:]
synonym: "Kobalt" RELATED [NIST Chemistry WebBook:]
synonym: "cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt" RELATED [KEGG COMPOUND:]
synonym: "Co" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Co]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Co" RELATED InChI [ChEBI:]
synonym: "InChIKey=GUTLYIVDDKVIGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33358

[Term]
id: CHEBI:33359
name: rhodium atom
def: "A cobalt group element atom that has formula Rh." []
synonym: "rhodium" RELATED [ChEBI:]
synonym: "rodio" RELATED [ChEBI:]
synonym: "Rh" RELATED [ChEBI:]
synonym: "45Rh" RELATED [IUPAC:]
synonym: "rhodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rh" RELATED FORMULA [ChEBI:]
synonym: "[Rh]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Rh" RELATED InChI [ChEBI:]
synonym: "InChIKey=MHOVAHRLVXNVSD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33358
is_a: CHEBI:33365

[Term]
id: CHEBI:49666
name: iridium atom
alt_id: CHEBI:33360
alt_id: CHEBI:49665
def: "A cobalt group element atom that has formula Ir." []
synonym: "iridium" RELATED [ChEBI:]
synonym: "iridium" EXACT IUPAC_NAME [IUPAC:]
synonym: "77Ir" RELATED [IUPAC:]
synonym: "Ir" RELATED [IUPAC:]
synonym: "iridio" RELATED [ChEBI:]
synonym: "Ir" RELATED FORMULA [ChEBI:]
synonym: "[Ir]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ir" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKOZUEZYRPOHIO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33358
is_a: CHEBI:33365

[Term]
id: CHEBI:33361
name: meitnerium atom
synonym: "meitnerium" RELATED [ChEBI:]
synonym: "unnilennium" RELATED [IUPAC:]
synonym: "Une" RELATED [IUPAC:]
synonym: "meitnerium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mt" RELATED [IUPAC:]
synonym: "109Mt" RELATED [IUPAC:]
synonym: "meitnerio" RELATED [ChEBI:]
synonym: "Mt" RELATED FORMULA [ChEBI:]
synonym: "[Mt]" RELATED SMILES [ChEBI:]
is_a: CHEBI:33358

[Term]
id: CHEBI:33362
name: nickel group element atom
synonym: "nickel group elements" RELATED [ChEBI:]
synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel group element" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:28112
name: nickel atom
alt_id: CHEBI:25515
alt_id: CHEBI:7552
def: "Chemical element with atomic number 28." []
synonym: "niquel" RELATED [ChEBI:]
synonym: "28Ni" RELATED [IUPAC:]
synonym: "nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" RELATED [IUPAC:]
synonym: "niccolum" RELATED [ChEBI:]
synonym: "Raney alloy" RELATED [ChemIDplus:]
synonym: "Nickel" RELATED [ChEBI:]
synonym: "nickel" RELATED [ChEBI:]
synonym: "Ni" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ni]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ni" RELATED InChI [ChEBI:]
synonym: "InChIKey=PXHVJJICTQNCMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33362

[Term]
id: CHEBI:33363
name: palladium
def: "A nickel group element atom that has formula Pd." []
synonym: "Pd" RELATED [IUPAC:]
synonym: "paladio" RELATED [ChEBI:]
synonym: "palladium" EXACT IUPAC_NAME [IUPAC:]
synonym: "46Pd" RELATED [IUPAC:]
synonym: "Pd" RELATED FORMULA [ChEBI:]
synonym: "[Pd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pd" RELATED InChI [ChEBI:]
synonym: "InChIKey=KDLHZDBZIXYQEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33362
is_a: CHEBI:33365

[Term]
id: CHEBI:33364
name: platinum
def: "A nickel group element atom that has formula Pt." []
synonym: "platinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "platino" RELATED [ChEBI:]
synonym: "platine" RELATED [ChEBI:]
synonym: "78Pt" RELATED [IUPAC:]
synonym: "Platin" RELATED [ChEBI:]
synonym: "Pt" RELATED [IUPAC:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pt" RELATED InChI [ChEBI:]
synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33362
is_a: CHEBI:33365

[Term]
id: CHEBI:33367
name: darmstadtium
synonym: "ununnilium" RELATED [IUPAC:]
synonym: "Uun" RELATED [IUPAC:]
synonym: "Ds" RELATED [IUPAC:]
synonym: "darmstadtio" RELATED [ChEBI:]
synonym: "darmstadtium" EXACT IUPAC_NAME [IUPAC:]
synonym: "110Ds" RELATED [IUPAC:]
synonym: "Ds" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:33362

[Term]
id: CHEBI:33366
name: copper group element atom
synonym: "coinage metals" RELATED [ChEBI:]
synonym: "copper group elements" RELATED [ChEBI:]
synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper group element" RELATED [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:28694
name: copper atom
alt_id: CHEBI:3874
alt_id: CHEBI:23376
def: "A copper group element atom that has formula Cu." []
synonym: "copper" RELATED [ChEBI:]
synonym: "Kupfer" RELATED [ChEBI:]
synonym: "29Cu" RELATED [IUPAC:]
synonym: "cobre" RELATED [ChEBI:]
synonym: "cuprum" RELATED [IUPAC:]
synonym: "copper" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu" RELATED [IUPAC:]
synonym: "cuivre" RELATED [ChEBI:]
synonym: "Copper" RELATED [KEGG COMPOUND:]
synonym: "Cu" RELATED [ChEBI:]
synonym: "Cu" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cu" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33366

[Term]
id: CHEBI:30512
name: silver atom
def: "A copper group element atom that has formula Ag." []
synonym: "argent" RELATED [ChEBI:]
synonym: "silver" RELATED [ChEBI:]
synonym: "47Ag" RELATED [IUPAC:]
synonym: "Ag" RELATED [IUPAC:]
synonym: "argentum" RELATED [IUPAC:]
synonym: "Silber" RELATED [ChemIDplus:]
synonym: "plata" RELATED [ChEBI:]
synonym: "silver" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ag" RELATED FORMULA [ChEBI:]
synonym: "[Ag]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ag" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33366

[Term]
id: CHEBI:29287
name: gold atom
def: "A copper group element atom that has formula Au." []
synonym: "gold" RELATED [ChEBI:]
synonym: "oro" RELATED [ChEBI:]
synonym: "aurum" RELATED [IUPAC:]
synonym: "79Au" RELATED [IUPAC:]
synonym: "Gold" RELATED [ChEBI:]
synonym: "or" RELATED [ChEBI:]
synonym: "Au" RELATED [IUPAC:]
synonym: "gold" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Au" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33366

[Term]
id: CHEBI:33368
name: roentgenium atom
synonym: "111Rg" RELATED [IUPAC:]
synonym: "Uuu" RELATED [ChEBI:]
synonym: "roentgenium" RELATED [ChEBI:]
synonym: "Roentgenium" RELATED [ChEBI:]
synonym: "roentgenio" RELATED [ChEBI:]
synonym: "roentgenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "unununium" RELATED [ChEBI:]
synonym: "Rg" RELATED [IUPAC:]
synonym: "Rg" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:33366

[Term]
id: CHEBI:33330
name: scandium atom
def: "A rare earth metal atom that has formula Sc." []
synonym: "Sc" RELATED [IUPAC:]
synonym: "Skandium" RELATED [ChEBI:]
synonym: "scandium" EXACT IUPAC_NAME [IUPAC:]
synonym: "escandio" RELATED [ChEBI:]
synonym: "21Sc" RELATED [IUPAC:]
synonym: "scandium" RELATED [ChEBI:]
synonym: "Sc" RELATED FORMULA [ChEBI:]
synonym: "[Sc]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sc" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIXSYDAISGFNSX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33321
is_a: CHEBI:33335
is_a: CHEBI:33561

[Term]
id: CHEBI:52635
name: scandium-45 atom
def: "The stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2." []
synonym: "(45)Sc" RELATED [IUPAC:]
synonym: "scandium-45" RELATED [ChEBI:]
synonym: "scandium-45" EXACT IUPAC_NAME [IUPAC:]
synonym: "(45)21Sc" RELATED [IUPAC:]
synonym: "Sc" RELATED FORMULA [ChEBI:]
synonym: "[45Sc]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sc/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIXSYDAISGFNSX-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33330

[Term]
id: CHEBI:33331
name: yttrium atom
def: "A rare earth metal atom that has formula Y." []
synonym: "yttrium" RELATED [ChEBI:]
synonym: "ytrio" RELATED [ChEBI:]
synonym: "39Y" RELATED [IUPAC:]
synonym: "Y" RELATED [ChEBI:]
synonym: "yttrium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Y" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWQVUPCCIRVNHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33321
is_a: CHEBI:33335
is_a: CHEBI:33561

[Term]
id: CHEBI:52622
name: yttrium-89 atom
def: "The stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2." []
synonym: "yttrium-89" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium-89" RELATED [ChEBI:]
synonym: "(89)39Y" RELATED [IUPAC:]
synonym: "(89)Y" RELATED [IUPAC:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[89Y]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Y/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=VWQVUPCCIRVNHF-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33331

[Term]
id: CHEBI:33382
name: lutetium atom
def: "A d-block element atom that has formula Lu." []
synonym: "lutetium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cassiopeium" RELATED [ChEBI:]
synonym: "lutetium" RELATED [ChEBI:]
synonym: "cassiopium" RELATED [ChEBI:]
synonym: "Lutetium" RELATED [ChEBI:]
synonym: "Lu" RELATED [IUPAC:]
synonym: "lutecio" RELATED [ChEBI:]
synonym: "lutecium" RELATED [ChEBI:]
synonym: "71Lu" RELATED [IUPAC:]
synonym: "Lu" RELATED FORMULA [ChEBI:]
synonym: "[Lu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Lu" RELATED InChI [ChEBI:]
synonym: "InChIKey=OHSVLFRHMCKCQY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33561

[Term]
id: CHEBI:33397
name: lawrencium atom
def: "A d-block element atom that has formula Lr." []
synonym: "lawrencium" EXACT IUPAC_NAME [IUPAC:]
synonym: "laurencio" RELATED [ChEBI:]
synonym: "103Lr" RELATED [IUPAC:]
synonym: "lawrencio" RELATED [ChEBI:]
synonym: "lawrencium" RELATED [ChEBI:]
synonym: "Lr" RELATED [IUPAC:]
synonym: "unniltrium" RELATED [IUPAC:]
synonym: "Unt" RELATED [IUPAC:]
synonym: "Lr" RELATED FORMULA [ChEBI:]
synonym: "[Lr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Lr" RELATED InChI [ChEBI:]
synonym: "InChIKey=CNQCVBJFEGMYDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33561

[Term]
id: CHEBI:27081
name: transition element atom
def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." []
synonym: "transition metal" RELATED [ChEBI:]
synonym: "metal de transition" RELATED [ChEBI:]
synonym: "Uebergangselement" RELATED [ChEBI:]
synonym: "metal de transicion" RELATED [ChEBI:]
synonym: "transition element" RELATED [ChEBI:]
synonym: "transition element" EXACT IUPAC_NAME [IUPAC:]
synonym: "metaux de transition" RELATED [ChEBI:]
synonym: "transition elements" RELATED [ChEBI:]
synonym: "metales de transicion" RELATED [ChEBI:]
synonym: "Uebergangsmetalle" RELATED [ChEBI:]
synonym: "transition metals" RELATED [ChEBI:]
is_a: CHEBI:33521

[Term]
id: CHEBI:33321
name: rare earth metal atom
synonym: "rare earth metal" RELATED [ChEBI:]
synonym: "rare earth metals" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33319
name: lanthanoid atom
synonym: "lanthanide" RELATED [ChEBI:]
synonym: "Lanthanoidenreiche" RELATED [ChEBI:]
synonym: "lanthanoid" RELATED [ChEBI:]
synonym: "lanthanoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lanthanoid" RELATED [ChEBI:]
synonym: "lanthanides" RELATED [ChEBI:]
synonym: "Lanthanoide" RELATED [ChEBI:]
synonym: "Lanthanoidengruppe" RELATED [ChEBI:]
synonym: "Ln" RELATED [ChEBI:]
is_a: CHEBI:33321

[Term]
id: CHEBI:32999
name: europium atom
def: "A lanthanoid atom that has formula Eu." []
synonym: "europium" RELATED [ChEBI:]
synonym: "63Eu" RELATED [IUPAC:]
synonym: "Eu" RELATED [IUPAC:]
synonym: "europium" EXACT IUPAC_NAME [IUPAC:]
synonym: "europio" RELATED [ChEBI:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Eu" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGPBJKLSAFTDLK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:52637
name: europium-151 atom
def: "The stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2." []
synonym: "(151)Eu" RELATED [IUPAC:]
synonym: "europium-151" EXACT IUPAC_NAME [IUPAC:]
synonym: "europium-151" RELATED [ChEBI:]
synonym: "(151)63Eu" RELATED [IUPAC:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[151Eu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Eu/i1-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGPBJKLSAFTDLK-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:32999

[Term]
id: CHEBI:33336
name: lanthanum atom
def: "A scandium group element atom that has formula La." []
synonym: "lanthanum" EXACT IUPAC_NAME [IUPAC:]
synonym: "lanthanum" RELATED [ChEBI:]
synonym: "57La" RELATED [IUPAC:]
synonym: "lanthane" RELATED [ChEBI:]
synonym: "Lanthan" RELATED [ChEBI:]
synonym: "lantano" RELATED [ChEBI:]
synonym: "La" RELATED [ChEBI:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/La" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLIPJUXYLNCLC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33335
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:52627
name: lanthanum-139 atom
def: "The stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2." []
synonym: "lanthanum-139" RELATED [ChEBI:]
synonym: "lanthanum-139" EXACT IUPAC_NAME [IUPAC:]
synonym: "(139)La" RELATED [IUPAC:]
synonym: "(139)57La" RELATED [IUPAC:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[139La]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/La/i1+0" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZLIPJUXYLNCLC-IGMARMGPSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33336

[Term]
id: CHEBI:33369
name: cerium
def: "A lanthanoid atom that has formula Ce." []
synonym: "Ce" RELATED [IUPAC:]
synonym: "Zer" RELATED [ChEBI:]
synonym: "58Ce" RELATED [IUPAC:]
synonym: "cerium" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerio" RELATED [ChEBI:]
synonym: "Cer" RELATED [ChEBI:]
synonym: "cerium" EXACT [ChEBI:]
synonym: "Ce" RELATED FORMULA [ChEBI:]
synonym: "[Ce]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ce" RELATED InChI [ChEBI:]
synonym: "InChIKey=GWXLDORMOJMVQZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:49828
name: praseodymium atom
alt_id: CHEBI:49827
alt_id: CHEBI:33370
def: "A lanthanoid atom that has formula Pr." []
synonym: "praseodymium" RELATED [ChEBI:]
synonym: "59Pr" RELATED [IUPAC:]
synonym: "praseodimio" RELATED [ChEBI:]
synonym: "praseodymium" EXACT IUPAC_NAME [IUPAC:]
synonym: "praseodyme" RELATED [ChEBI:]
synonym: "Pr" RELATED [IUPAC:]
synonym: "Praseodym" RELATED [ChEBI:]
synonym: "Pr" RELATED FORMULA [ChEBI:]
synonym: "[Pr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pr" RELATED InChI [ChEBI:]
synonym: "InChIKey=PUDIUYLPXJFUGB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33372
name: neodymium atom
def: "A lanthanoid atom that has formula Nd." []
synonym: "neodymium" RELATED [ChEBI:]
synonym: "Nd" RELATED [IUPAC:]
synonym: "neodymium" EXACT IUPAC_NAME [IUPAC:]
synonym: "neodyme" RELATED [ChEBI:]
synonym: "60Nd" RELATED [IUPAC:]
synonym: "neodimio" RELATED [ChEBI:]
synonym: "Neodym" RELATED [ChEBI:]
synonym: "Nd" RELATED FORMULA [ChEBI:]
synonym: "[Nd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Nd" RELATED InChI [ChEBI:]
synonym: "InChIKey=QEFYFXOXNSNQGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33373
name: promethium atom
def: "A lanthanoid atom that has formula Pm." []
synonym: "promethium" RELATED [ChEBI:]
synonym: "61Pm" RELATED [IUPAC:]
synonym: "prometio" RELATED [ChEBI:]
synonym: "Promethium" RELATED [ChEBI:]
synonym: "promethium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pm" RELATED [IUPAC:]
synonym: "promethium" RELATED [ChEBI:]
synonym: "Pm" RELATED FORMULA [ChEBI:]
synonym: "[Pm]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pm" RELATED InChI [ChEBI:]
synonym: "InChIKey=VQMWBBYLQSCNPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33374
name: samarium atom
def: "A lanthanoid atom that has formula Sm." []
synonym: "62Sm" RELATED [IUPAC:]
synonym: "samario" RELATED [ChEBI:]
synonym: "samarium" RELATED [ChEBI:]
synonym: "samarium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sm" RELATED [IUPAC:]
synonym: "Sm" RELATED FORMULA [ChEBI:]
synonym: "[Sm]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Sm" RELATED InChI [ChEBI:]
synonym: "InChIKey=KZUNJOHGWZRPMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33375
name: gadolinium atom
def: "A lanthanoid atom that has formula Gd." []
synonym: "gadolinio" RELATED [ChEBI:]
synonym: "Gd" RELATED [IUPAC:]
synonym: "64Gd" RELATED [IUPAC:]
synonym: "gadolinium" RELATED [ChEBI:]
synonym: "gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Gd" RELATED InChI [ChEBI:]
synonym: "InChIKey=UIWYJDYFSGRHKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33376
name: terbium atom
def: "A lanthanoid atom that has formula Tb." []
synonym: "terbium" RELATED [ChEBI:]
synonym: "terbium" EXACT IUPAC_NAME [IUPAC:]
synonym: "terbio" RELATED [ChEBI:]
synonym: "65Tb" RELATED [IUPAC:]
synonym: "Tb" RELATED [IUPAC:]
synonym: "Tb" RELATED FORMULA [ChEBI:]
synonym: "[Tb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tb" RELATED InChI [ChEBI:]
synonym: "InChIKey=GZCRRIHWUXGPOV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33377
name: dysprosium atom
def: "A lanthanoid atom that has formula Dy." []
synonym: "Dy" RELATED [IUPAC:]
synonym: "66Dy" RELATED [IUPAC:]
synonym: "dysprosium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dysprosium" RELATED [ChEBI:]
synonym: "disprosio" RELATED [ChEBI:]
synonym: "Dy" RELATED FORMULA [ChEBI:]
synonym: "[Dy]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Dy" RELATED InChI [ChEBI:]
synonym: "InChIKey=KBQHZAAAGSGFKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:49648
name: holmium atom
alt_id: CHEBI:33378
alt_id: CHEBI:49647
def: "A lanthanoid atom that has formula Ho." []
synonym: "holmium" RELATED [ChEBI:]
synonym: "Ho" RELATED [IUPAC:]
synonym: "holmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "holmio" RELATED [ChEBI:]
synonym: "67Ho" RELATED [IUPAC:]
synonym: "Ho" RELATED FORMULA [ChEBI:]
synonym: "[Ho]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ho" RELATED InChI [ChEBI:]
synonym: "InChIKey=KJZYNXUDTRRSPN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33379
name: erbium
def: "A lanthanoid atom that has formula Er." []
synonym: "erbium" EXACT IUPAC_NAME [IUPAC:]
synonym: "erbio" RELATED [ChEBI:]
synonym: "68Er" RELATED [IUPAC:]
synonym: "Er" RELATED [IUPAC:]
synonym: "Er" RELATED FORMULA [ChEBI:]
synonym: "[Er]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Er" RELATED InChI [ChEBI:]
synonym: "InChIKey=UYAHIZSMUZPPFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33380
name: thulium atom
def: "A lanthanoid atom that has formula Tm." []
synonym: "tulio" RELATED [ChEBI:]
synonym: "thulium" RELATED [ChEBI:]
synonym: "Tm" RELATED [ChEBI:]
synonym: "69Tm" RELATED [IUPAC:]
synonym: "thulium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tm" RELATED FORMULA [ChEBI:]
synonym: "[Tm]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Tm" RELATED InChI [ChEBI:]
synonym: "InChIKey=FRNOGLGSGLTDKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33381
name: ytterbium
def: "A lanthanoid atom that has formula Yb." []
synonym: "yterbio" RELATED [ChEBI:]
synonym: "ytterbium" EXACT IUPAC_NAME [IUPAC:]
synonym: "70Yb" RELATED [IUPAC:]
synonym: "Yb" RELATED [IUPAC:]
synonym: "Yb" RELATED FORMULA [ChEBI:]
synonym: "[Yb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Yb" RELATED InChI [ChEBI:]
synonym: "InChIKey=NAWDYIZEMPQZHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33335
name: scandium group element atom
synonym: "scandium group element" RELATED [ChEBI:]
synonym: "scandium group elements" RELATED [ChEBI:]
synonym: "group 3 elements" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33337
name: actinium atom
def: "A scandium group element atom that has formula Ac." []
synonym: "actinio" RELATED [ChEBI:]
synonym: "actinium" RELATED [ChEBI:]
synonym: "89Ac" RELATED [IUPAC:]
synonym: "Ac" RELATED [IUPAC:]
synonym: "Aktinium" RELATED [ChEBI:]
synonym: "actinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac" RELATED FORMULA [ChEBI:]
synonym: "[Ac]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Ac" RELATED InChI [ChEBI:]
synonym: "InChIKey=QQINRWTZWGJFDB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33335
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33365
name: platinum group metal atom
synonym: "PGM" RELATED [ChEBI:]
synonym: "Platinmetalle" RELATED [ChEBI:]
synonym: "platinum group metals" RELATED [ChEBI:]
synonym: "platinum group metal" RELATED [ChEBI:]
synonym: "platinum metals" RELATED [ChEBI:]
synonym: "Platinoide" RELATED [ChEBI:]
synonym: "platinoid" RELATED [ChEBI:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33562
name: f-block element atom
synonym: "f-block element" RELATED [ChEBI:]
synonym: "f-block elements" RELATED [ChEBI:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33385
name: thorium
def: "An actinoid atom that has formula Th." []
synonym: "90Th" RELATED [IUPAC:]
synonym: "thorium" EXACT IUPAC_NAME [IUPAC:]
synonym: "torio" RELATED [ChEBI:]
synonym: "Th" RELATED [IUPAC:]
synonym: "Th" RELATED FORMULA [ChEBI:]
synonym: "[Th]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Th" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZSLUVFAKFWKJRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33386
name: protactinium atom
def: "An actinoid atom that has formula Pa." []
synonym: "91Pa" RELATED [IUPAC:]
synonym: "Pa" RELATED [IUPAC:]
synonym: "protactinio" RELATED [ChEBI:]
synonym: "protactinium" RELATED [ChEBI:]
synonym: "protactinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoactinium" RELATED [NIST Chemistry WebBook:]
synonym: "brevium" RELATED [ChEBI:]
synonym: "Pa" RELATED FORMULA [ChEBI:]
synonym: "[Pa]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pa" RELATED InChI [ChEBI:]
synonym: "InChIKey=XLROVYAPLOFLNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:27214
name: uranium atom
def: "An actinoid atom that has formula U." []
synonym: "uranium" RELATED [ChEBI:]
synonym: "U" RELATED [IUPAC:]
synonym: "Uran" RELATED [ChEBI:]
synonym: "uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "92U" RELATED [IUPAC:]
synonym: "uranio" RELATED [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/U" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33387
name: neptunium atom
def: "An actinoid atom that has formula Np." []
synonym: "93Np" RELATED [IUPAC:]
synonym: "neptunio" RELATED [ChEBI:]
synonym: "Np" RELATED [IUPAC:]
synonym: "neptunium" RELATED [ChEBI:]
synonym: "neptunium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Np" RELATED FORMULA [ChEBI:]
synonym: "[Np]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Np" RELATED InChI [ChEBI:]
synonym: "InChIKey=LFNLGNPSGWYGGD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33388
name: plutonium atom
def: "An actinoid atom that has formula Pu." []
synonym: "plutonio" RELATED [ChEBI:]
synonym: "plutonium" RELATED [ChEBI:]
synonym: "Pu" RELATED [ChEBI:]
synonym: "94Pu" RELATED [IUPAC:]
synonym: "plutonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pu" RELATED FORMULA [ChEBI:]
synonym: "[Pu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Pu" RELATED InChI [ChEBI:]
synonym: "InChIKey=OYEHPCDNVJXUIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33389
name: americium atom
def: "An actinoid atom that has formula Am." []
synonym: "americium" RELATED [ChEBI:]
synonym: "Am" RELATED [IUPAC:]
synonym: "95Am" RELATED [IUPAC:]
synonym: "americium" RELATED [ChEBI:]
synonym: "Americium" RELATED [ChEBI:]
synonym: "Amerizium" RELATED [ChEBI:]
synonym: "americio" RELATED [ChEBI:]
synonym: "americium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Am" RELATED FORMULA [ChEBI:]
synonym: "[Am]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Am" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXQXZNRPTYVCNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33390
name: curium atom
def: "An actinoid atom that has formula Cm." []
synonym: "curium" RELATED [ChEBI:]
synonym: "Cm" RELATED [IUPAC:]
synonym: "96Cm" RELATED [IUPAC:]
synonym: "curio" RELATED [ChEBI:]
synonym: "curium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cm" RELATED FORMULA [ChEBI:]
synonym: "[Cm]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cm" RELATED InChI [ChEBI:]
synonym: "InChIKey=NIWWFAAXEMMFMS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33391
name: berkelium atom
def: "An actinoid atom that has formula Bk." []
synonym: "Bk" RELATED [ChEBI:]
synonym: "berkelium" RELATED [ChEBI:]
synonym: "97Bk" RELATED [IUPAC:]
synonym: "Berkelium" RELATED [ChEBI:]
synonym: "berkelio" RELATED [ChEBI:]
synonym: "berkelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "berkelium" RELATED [ChEBI:]
synonym: "Bk" RELATED FORMULA [ChEBI:]
synonym: "[Bk]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Bk" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWVKJRSRVJTHTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33392
name: californium atom
def: "An actinoid atom that has formula Cf." []
synonym: "californium" RELATED [ChEBI:]
synonym: "californio" RELATED [ChEBI:]
synonym: "Kalifornium" RELATED [ChEBI:]
synonym: "californium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cf" RELATED [IUPAC:]
synonym: "98Cf" RELATED [ChEBI:]
synonym: "Cf" RELATED FORMULA [ChEBI:]
synonym: "[Cf]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Cf" RELATED InChI [ChEBI:]
synonym: "InChIKey=HGLDOAKPQXAFKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33393
name: einsteinium atom
def: "An actinoid atom that has formula Es." []
synonym: "99Es" RELATED [IUPAC:]
synonym: "einsteinium" RELATED [ChEBI:]
synonym: "einsteinio" RELATED [ChEBI:]
synonym: "einsteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Es" RELATED [IUPAC:]
synonym: "Es" RELATED FORMULA [ChEBI:]
synonym: "[Es]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Es" RELATED InChI [ChEBI:]
synonym: "InChIKey=CKBRQZNRCSJHFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33394
name: fermium
def: "An actinoid atom that has formula Fm." []
synonym: "Fm" RELATED [IUPAC:]
synonym: "100Fm" RELATED [IUPAC:]
synonym: "fermium" EXACT IUPAC_NAME [IUPAC:]
synonym: "fermio" RELATED [ChEBI:]
synonym: "Fm" RELATED FORMULA [ChEBI:]
synonym: "[Fm]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Fm" RELATED InChI [ChEBI:]
synonym: "InChIKey=MIORUQGGZCBUGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33395
name: mendelevium atom
def: "An actinoid atom that has formula Md." []
synonym: "mendelevium" EXACT IUPAC_NAME [IUPAC:]
synonym: "mendelevium" RELATED [ChEBI:]
synonym: "Unu" RELATED [IUPAC:]
synonym: "mendelevium" RELATED [ChEBI:]
synonym: "Md" RELATED [IUPAC:]
synonym: "unnilunium" RELATED [IUPAC:]
synonym: "mendelevio" RELATED [ChEBI:]
synonym: "Mendelevium" RELATED [ChEBI:]
synonym: "101Md" RELATED [IUPAC:]
synonym: "Md" RELATED FORMULA [ChEBI:]
synonym: "[Md]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/Md" RELATED InChI [ChEBI:]
synonym: "InChIKey=MQVSLOYRCXQRPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33396
name: nobelium
def: "An actinoid atom that has formula No." []
synonym: "unnilbium" RELATED [IUPAC:]
synonym: "Unb" RELATED [IUPAC:]
synonym: "nobelio" RELATED [ChEBI:]
synonym: "No" RELATED [IUPAC:]
synonym: "nobelium" EXACT [ChEBI:]
synonym: "Nobelium" EXACT [ChEBI:]
synonym: "nobelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "102No" RELATED [IUPAC:]
synonym: "No" RELATED FORMULA [ChEBI:]
synonym: "[No]" RELATED SMILES [ChEBI:]
synonym: "InChI=1S/No" RELATED InChI [ChEBI:]
synonym: "InChIKey=ORQBXQOJMQIAOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33320
name: actinoid atom
synonym: "An" RELATED [ChEBI:]
synonym: "Actinoide" RELATED [ChEBI:]
synonym: "Actinoidenelemente" RELATED [ChEBI:]
synonym: "Actinoid" RELATED [ChEBI:]
synonym: "actinides" RELATED [ChEBI:]
synonym: "actinoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aktinoide" RELATED [ChEBI:]
synonym: "Actinoidengruppe" RELATED [ChEBI:]
synonym: "actinoid" RELATED [ChEBI:]
synonym: "Aktinoidenelemente" RELATED [ChEBI:]
synonym: "actinide" RELATED [ChEBI:]
is_a: CHEBI:33562

[Term]
id: CHEBI:25585
name: nonmetal atom
synonym: "no metal" RELATED [ChEBI:]
synonym: "nonmetals" RELATED [ChEBI:]
synonym: "non-metal" RELATED [ChEBI:]
synonym: "non-metaux" RELATED [ChEBI:]
synonym: "Nichtmetall" RELATED [ChEBI:]
synonym: "no metales" RELATED [ChEBI:]
synonym: "nonmetal" RELATED [ChEBI:]
synonym: "Nichtmetalle" RELATED [ChEBI:]
synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC:]
synonym: "non-metal" RELATED [ChEBI:]
is_a: CHEBI:33250

[Term]
id: CHEBI:59999
name: chemical substance
def: "A chemical substance is a portion of matter of constant composition, composed of molecular entities of the same type or of different types." []
synonym: "Chemische Substanz" RELATED [ChEBI:]
is_a: CHEBI:24431

[Term]
id: CHEBI:60003
name: pure substance
def: "A pure substance is a chemical substance composed of multiple molecules, which are all of the same kind." []
synonym: "Reine Substanz" RELATED [ChEBI:]
is_a: CHEBI:59999

[Term]
id: CHEBI:60004
name: mixture
def: "A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind." []
synonym: "Mischung" RELATED [ChEBI:]
is_a: CHEBI:59999

[Term]
id: CHEBI:46662
name: mineral
def: "A mineral is a naturally occurring substance formed through geological processes that has a characteristic chemical composition, a highly ordered atomic structure and specific physical properties." []
synonym: "mineral" EXACT [ChEBI:]
synonym: "mineraux" RELATED [ChEBI:]
synonym: "minerals" RELATED [ChEBI:]
synonym: "minerales" RELATED [ChEBI:]
synonym: "Minerale" RELATED [ChEBI:]
is_a: CHEBI:60004

[Term]
id: CHEBI:46663
name: silicate mineral
synonym: "silicate minerals" RELATED [ChEBI:]
synonym: "Silikate" RELATED [ChEBI:]
synonym: "Silikat" RELATED [ChEBI:]
synonym: "silicates" RELATED [ChEBI:]
synonym: "Silikatminerale" RELATED [ChEBI:]
synonym: "silicatos" RELATED [ChEBI:]
synonym: "silicato" RELATED [ChEBI:]
is_a: CHEBI:46662

[Term]
id: CHEBI:46661
name: asbestos
def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." []
synonym: "Asbest" RELATED [ChemIDplus:]
synonym: "asbesto" RELATED [ChEBI:]
synonym: "asbestos" EXACT [ChemIDplus:]
is_a: CHEBI:46663

[Term]
id: CHEBI:46677
name: amphibole asbestos
def: "A class of asbestos minerals that includes silicates of magnesium, iron, calcium, and sodium." []
synonym: "amphibole" RELATED [ChemIDplus:]
synonym: "amphibole-group minerals" RELATED [ChemIDplus:]
synonym: "Hornblendeasbest" RELATED [ChemIDplus:]
synonym: "amphiboles" RELATED [ChemIDplus:]
synonym: "anfiboles" RELATED [ChEBI:]
synonym: "anfibol" RELATED [ChEBI:]
is_a: CHEBI:46661

[Term]
id: CHEBI:46666
name: crocidolite asbestos
synonym: "Krokydolith Asbest" RELATED [ChEBI:]
synonym: "Crocidolite asbestos" EXACT [ChemIDplus:]
synonym: "Na2Fe3Fe2Si8O22(OH)2" RELATED [ChEBI:]
synonym: "Na2Fe(2+)3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:]
synonym: "blue asbestos" RELATED [ChEBI:]
synonym: "Crocidolite" RELATED [ChemIDplus:]
synonym: "Blauasbest" RELATED [ChEBI:]
synonym: "Fibrous crocidolite asbestos" RELATED [ChemIDplus:]
synonym: "Na2Fe5Si8O22(OH)2" RELATED [ChEBI:]
synonym: "Krokydolith" RELATED [ChemIDplus:]
synonym: "Fe5H2Na2O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46665
is_a: CHEBI:46677

[Term]
id: CHEBI:46676
name: tremolite asbestos
synonym: "Ca2Mg5Si8O22(OH)2" RELATED [ChEBI:]
synonym: "asbestiform tremolite" RELATED [ChEBI:]
synonym: "Tremolite asbestos" EXACT [ChemIDplus:]
synonym: "Tremolitena" RELATED [ChemIDplus:]
synonym: "Tremolite" RELATED [ChemIDplus:]
synonym: "Ca2H2Mg5O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46677

[Term]
id: CHEBI:46678
name: amosite asbestos
synonym: "Amosit" RELATED [ChEBI:]
synonym: "Brown asbestos" RELATED [ChemIDplus:]
synonym: "asbestiform gruenerite" RELATED [ChEBI:]
synonym: "Amosite" RELATED [ChemIDplus:]
synonym: "Grunerite asbestos" RELATED [ChemIDplus:]
synonym: "Mysorite" RELATED [ChemIDplus:]
synonym: "brauner Asbest" RELATED [ChEBI:]
synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46677
is_a: CHEBI:46679

[Term]
id: CHEBI:46682
name: anthophyllite asbestos
synonym: "asbestiform anthophyllite" RELATED [ChEBI:]
synonym: "Anthophyllite asbestos" EXACT [ChemIDplus:]
synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46677
is_a: CHEBI:46681

[Term]
id: CHEBI:46684
name: actinolite asbestos
synonym: "asbestiform actinolite" RELATED [ChEBI:]
is_a: CHEBI:46683
is_a: CHEBI:46677

[Term]
id: CHEBI:46680
name: serpentine asbestos
synonym: "White asbestos" RELATED [ChemIDplus:]
is_a: CHEBI:46661
is_a: CHEBI:46670

[Term]
id: CHEBI:46664
name: chrysotile
synonym: "Mg6(Si4O10)(OH)8" RELATED [ChEBI:]
synonym: "Chrysotile" EXACT [ChemIDplus:]
synonym: "Chrysotile asbestos" RELATED [ChemIDplus:]
synonym: "Mg3(Si2O5)(OH)4" RELATED [ChEBI:]
synonym: "Serpentine chrysotile" RELATED [ChemIDplus:]
synonym: "H8Mg6O18Si4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46680

[Term]
id: CHEBI:46665
name: riebeckite
synonym: "Riebeckite asbestos" RELATED [ChemIDplus:]
synonym: "Riebeckite" EXACT [ChemIDplus:]
is_a: CHEBI:46663

[Term]
id: CHEBI:46667
name: magnesioriebeckite
synonym: "Na2Mg3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:]
synonym: "Magnesioriebeckite" EXACT [ChemIDplus:]
synonym: "Na2Fe2Mg3Si8O22(OH)2" RELATED [ChEBI:]
synonym: "Fe2H2Mg3Na2O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46665

[Term]
id: CHEBI:46670
name: serpentine mineral
synonym: "Serpentine" RELATED [ChemIDplus:]
synonym: "serpentine mineral" EXACT [ChEBI:]
synonym: "serpentine minerals" RELATED [ChEBI:]
is_a: CHEBI:46663

[Term]
id: CHEBI:46672
name: antigorite
is_a: CHEBI:46670

[Term]
id: CHEBI:46674
name: lizardite
is_a: CHEBI:46670

[Term]
id: CHEBI:46679
name: gruenerite
synonym: "Fe7Si8O22(OH)2" RELATED [ChEBI:]
synonym: "Gruenerit" RELATED [ChEBI:]
synonym: "Grunerite" RELATED [ChemIDplus:]
synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46663

[Term]
id: CHEBI:46681
name: anthophyllite
synonym: "Magnesio-anthophyllite" RELATED [ChemIDplus:]
synonym: "Anthophyllite" EXACT [ChemIDplus:]
synonym: "Mg7Si8O22(OH)2" RELATED [ChEBI:]
synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46663

[Term]
id: CHEBI:46683
name: actinolite
synonym: "Aktinolith" RELATED [ChEBI:]
synonym: "Actinolite" EXACT [ChemIDplus:]
synonym: "actinolita" RELATED [ChEBI:]
is_a: CHEBI:46663

[Term]
id: CHEBI:48730
name: aluminosilicate mineral
is_a: CHEBI:46663

[Term]
id: CHEBI:48729
name: zeolite
is_a: CHEBI:48730

[Term]
id: CHEBI:48733
name: feldspar
is_a: CHEBI:48730

[Term]
id: CHEBI:46723
name: phosphate mineral
synonym: "phosphate minerals" RELATED [ChEBI:]
is_a: CHEBI:46662

[Term]
id: CHEBI:46724
name: xenotime
is_a: CHEBI:46723

[Term]
id: CHEBI:52254
name: apatite
def: "A phosphate mineral with the general formula Ca5(PO4)3X where X = OH, F or Cl." []
synonym: "hydroxyapatite" RELATED [ChEBI:]
is_a: CHEBI:46723

[Term]
id: CHEBI:52255
name: hydroxylapatite
def: "A phosphate mineral with the formula Ca5(PO4)3(OH)." []
synonym: "Ca5HO13P3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52254

[Term]
id: CHEBI:52257
name: fluorapatite
def: "A phosphate mineral with the formula Ca5(PO4)3F." []
synonym: "fluoroapatite" RELATED [ChEBI:]
synonym: "Ca5FP3O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52254

[Term]
id: CHEBI:52258
name: chlorapatite
def: "A phosphate mineral with the formula Ca5(PO4)3Cl." []
synonym: "chloroapatite" RELATED [ChEBI:]
synonym: "Ca5ClP3O12" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52254

[Term]
id: CHEBI:52735
name: azurite
def: "A mineral-based fluorescent blue dye." []
synonym: "Azurite blue" RELATED [ChemIDplus:]
is_a: CHEBI:46662

[Term]
id: CHEBI:60911
name: racemate
def: "A racemate is an equimolar mixture of a pair of enantiomers." []
synonym: "racemic mixture" RELATED [ChEBI:]
synonym: "melange racemique" RELATED [ChEBI:]
is_a: CHEBI:60004

[Term]
id: CHEBI:60915
name: diastereoisomeric mixture
is_a: CHEBI:60004

[Term]
id: CHEBI:61197
name: phlobaphene
def: "A mixture of flavonoid derivatives that forms the red pigment of plants." []
is_a: CHEBI:60004

[Term]
id: CHEBI:50906
name: role
def: "A role is particular behaviour which a material entity may exhibit." []

[Term]
id: CHEBI:24432
name: biological role
def: "A role played by the molecular entity or part thereof within a biological context." []
synonym: "biological function" RELATED [ChEBI:]
is_a: CHEBI:50906

[Term]
id: CHEBI:25573
name: nodulation factor
def: "A role played by signal molecules produced by the symbiotic bacteria that trigger nodule formation (typically on the host plant roots)." []
synonym: "nodulation factors" RELATED [ChEBI:]
synonym: "NF" RELATED [ChEBI:]
synonym: "nod factor" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:25728
name: osmolyte
def: "A solute used by a cell under water stress to maintain cell volume." []
synonym: "osmolytes" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:23366
name: compatible osmolytes
is_a: CHEBI:25728

[Term]
id: CHEBI:27026
name: toxin
def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." []
synonym: "toxins" RELATED [ChEBI:]
synonym: "toxin" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24432

[Term]
id: CHEBI:25442
name: mycotoxin
def: "Poisonous substance produced by fungi." []
synonym: "fungal toxins" RELATED [ChEBI:]
synonym: "mycotoxins" RELATED [ChEBI:]
is_a: CHEBI:27026

[Term]
id: CHEBI:22582
name: antibiotic
def: "Substance produced by, and obtained from, certain living cells (especially bacteria, yeasts and moulds), or an equivalent synthetic substance, which is biostatic or biocidal at low concentrations to some other form of life, especially pathogenic or noxious organisms." []
synonym: "antibiotique" RELATED [IUPAC:]
synonym: "antibiotic" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotikum" RELATED [ChEBI:]
synonym: "Antibiotika" RELATED [ChEBI:]
synonym: "antibiotics" RELATED [ChEBI:]
is_a: CHEBI:33281
is_a: CHEBI:27026

[Term]
id: CHEBI:25605
name: nucleoside antibiotic
is_a: CHEBI:22582

[Term]
id: CHEBI:22309
name: alicyclic antibiotics
is_a: CHEBI:22582

[Term]
id: CHEBI:22311
name: aliphatic antibiotics
is_a: CHEBI:22582

[Term]
id: CHEBI:26083
name: phosphorus containing antibiotics
is_a: CHEBI:22311

[Term]
id: CHEBI:22476
name: amino acid derivative antibiotics
is_a: CHEBI:22582

[Term]
id: CHEBI:39215
name: antibiotic pesticide
is_a: CHEBI:22582
is_a: CHEBI:25944

[Term]
id: CHEBI:39208
name: antibiotic insecticide
is_a: CHEBI:24852
is_a: CHEBI:39215

[Term]
id: CHEBI:39216
name: antibiotic acaricide
is_a: CHEBI:39215
is_a: CHEBI:22153

[Term]
id: CHEBI:39217
name: antibiotic nematicide
is_a: CHEBI:39215
is_a: CHEBI:25491

[Term]
id: CHEBI:38231
name: phytotoxin
def: "Any toxin produced by a plant." []
synonym: "phytotoxins" RELATED [ChEBI:]
is_a: CHEBI:27026

[Term]
id: CHEBI:26115
name: phytoalexin
def: "A toxin made by a plant that acts against an organism attacking it." []
synonym: "phytoalexins" RELATED [ChEBI:]
is_a: CHEBI:38231

[Term]
id: CHEBI:50911
name: neurotoxin
def: "A toxin that interferes with the functions of the nervous system." []
is_a: CHEBI:27026

[Term]
id: CHEBI:61015
name: nephrotoxin
def: "Any substance having a poisonous effect on the kidneys." []
synonym: "nephrotoxins" RELATED [ChEBI:]
is_a: CHEBI:27026

[Term]
id: CHEBI:35703
name: xenobiotic
alt_id: CHEBI:10074
alt_id: CHEBI:27333
def: "A xenobiotic (Greek, xenos \"foreign\"; bios \"life\") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means." []
synonym: "Xenobiotic" EXACT [KEGG COMPOUND:]
synonym: "xenobiotic compounds" RELATED [ChEBI:]
synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC:]
synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24432

[Term]
id: CHEBI:26841
name: synthetic auxin
def: "A synthetic compound exhibiting auxin activity." []
synonym: "synthetic auxins" RELATED [ChEBI:]
is_a: CHEBI:22676
is_a: CHEBI:35703

[Term]
id: CHEBI:26842
name: systemic acquired resistance inducing compounds
is_a: CHEBI:35703

[Term]
id: CHEBI:27334
name: xenobiotic organic ethers
is_a: CHEBI:35703

[Term]
id: CHEBI:33280
name: molecular messenger
synonym: "chemical messenger" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:24621
name: hormone
def: "An endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function." []
synonym: "hormones" RELATED [ChEBI:]
synonym: "endocrine" RELATED [ChEBI:]
is_a: CHEBI:33280
is_a: CHEBI:48705

[Term]
id: CHEBI:26158
name: phytohormone
is_a: CHEBI:24621

[Term]
id: CHEBI:23530
name: cytokinins
is_a: CHEBI:26158

[Term]
id: CHEBI:24937
name: jasmonates
is_a: CHEBI:26158

[Term]
id: CHEBI:37848
name: plant growth hormone
is_a: CHEBI:37845
is_a: CHEBI:26158

[Term]
id: CHEBI:36413
name: anabolic agent
def: "A compound which stimulates anabolism and inhibits catabolism. Anabolic agents stimulate the development of muscle mass, strength, and power." []
is_a: CHEBI:24621

[Term]
id: CHEBI:37845
name: growth hormone
def: "A hormone that specifically regulates growth." []
synonym: "Wachstumshormon" RELATED [ChEBI:]
synonym: "growth hormones" RELATED [ChEBI:]
is_a: CHEBI:24621

[Term]
id: CHEBI:50112
name: sex hormone
def: "Any hormone that is responsible for controlling sexual characteristics and reproductive function." []
synonym: "sex hormones" RELATED [ChEBI:]
synonym: "Geschlechtshormon" RELATED [ChEBI:]
synonym: "hormones sexuelles" RELATED [ChEBI:]
synonym: "Sexualhormone" RELATED [ChEBI:]
synonym: "hormone sexuelle" RELATED [ChEBI:]
synonym: "Sexualhormon" RELATED [ChEBI:]
synonym: "Geschlechtshormone" RELATED [ChEBI:]
is_a: CHEBI:24621

[Term]
id: CHEBI:50745
name: progestogen
def: "A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone." []
synonym: "gestagen" RELATED [ChEBI:]
synonym: "progestagen" RELATED [ChEBI:]
synonym: "progestogens" RELATED [ChEBI:]
synonym: "progestagens" RELATED [ChEBI:]
synonym: "gestagens" RELATED [ChEBI:]
is_a: CHEBI:50112

[Term]
id: CHEBI:59826
name: progestin
def: "A synthetic progestogen." []
synonym: "progestins" RELATED [ChEBI:]
is_a: CHEBI:50745

[Term]
id: CHEBI:60311
name: thyroid hormone
is_a: CHEBI:24621

[Term]
id: CHEBI:25512
name: neurotransmitter
def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." []
synonym: "neurotransmitters" RELATED [ChEBI:]
is_a: CHEBI:33280

[Term]
id: CHEBI:26645
name: semiochemical
is_a: CHEBI:33280

[Term]
id: CHEBI:24850
name: insect attractant
is_a: CHEBI:26645

[Term]
id: CHEBI:26013
name: pheromone
def: "Substance used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." []
synonym: "pheromones" RELATED [ChEBI:]
synonym: "ectohormone" RELATED [IUPAC:]
synonym: "feromone" RELATED [IUPAC:]
synonym: "pheromone" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26645

[Term]
id: CHEBI:25375
name: monoamine molecular messenger
def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group  (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." []
synonym: "monoamine" RELATED [UniProt:]
synonym: "monoamines" RELATED [ChEBI:]
synonym: "monamines" RELATED [ChEBI:]
is_a: CHEBI:33280

[Term]
id: CHEBI:62488
name: signalling molecule
is_a: CHEBI:33280

[Term]
id: CHEBI:33281
name: antimicrobial agent
def: "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans." []
synonym: "microbicides" RELATED [ChEBI:]
synonym: "antimicrobials" RELATED [ChEBI:]
synonym: "antimicrobial" RELATED [ChEBI:]
synonym: "microbicide" RELATED [ChEBI:]
is_a: CHEBI:25944
is_a: CHEBI:24432

[Term]
id: CHEBI:22587
name: antiviral agent
def: "A substance that destroys or inhibits replication of viruses." []
synonym: "antiviral agents" RELATED [ChEBI:]
synonym: "antivirals" RELATED [ChEBI:]
synonym: "anti-viral agents" RELATED [ChEBI:]
synonym: "antiviral" RELATED [ChEBI:]
synonym: "anti-viral agent" RELATED [ChEBI:]
is_a: CHEBI:33281

[Term]
id: CHEBI:36044
name: antiviral drug
def: "A substance used in the prophylaxis or therapy of virus diseases." []
synonym: "anti-virus drug" RELATED [ChEBI:]
synonym: "antiviral drugs" RELATED [ChEBI:]
synonym: "anti-viral drug" RELATED [ChEBI:]
is_a: CHEBI:22587
is_a: CHEBI:36043

[Term]
id: CHEBI:52425
name: neuraminidase inhibitor
def: "An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein, thus preventing the virus from budding from the host cell." []
synonym: "Neuraminidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:52424
is_a: CHEBI:36044

[Term]
id: CHEBI:59886
name: HIV fusion inhibitor
is_a: CHEBI:36044

[Term]
id: CHEBI:33282
name: antibacterial agent
def: "A substance that kills or slows the growth of bacteria." []
synonym: "antibacterial agents" RELATED [ChEBI:]
synonym: "bactericides" RELATED [ChEBI:]
synonym: "bactericide" RELATED [ChEBI:]
synonym: "antibacterials" RELATED [ChEBI:]
is_a: CHEBI:33281

[Term]
id: CHEBI:36047
name: antibacterial drug
def: "A drug used to treat or prevent bacterial infections." []
synonym: "antibacterial drugs" RELATED [ChEBI:]
is_a: CHEBI:33282
is_a: CHEBI:36043

[Term]
id: CHEBI:35816
name: leprostatic drug
def: "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions." []
synonym: "leprostatic" RELATED [ChEBI:]
synonym: "leprostatic agent" RELATED [ChEBI:]
synonym: "leprostatic drugs" RELATED [ChEBI:]
is_a: CHEBI:36047

[Term]
id: CHEBI:33231
name: antitubercular drug
def: "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis." []
synonym: "antitubercular drugs" RELATED [ChEBI:]
synonym: "tuberculostatic agent" RELATED [ChEBI:]
synonym: "antitubercular agent" RELATED [ChEBI:]
synonym: "antitubercular" RELATED [ChEBI:]
synonym: "antitubercular agents" RELATED [ChEBI:]
is_a: CHEBI:36047

[Term]
id: CHEBI:36050
name: antitreponemal drug
def: "A drug used in the treatment of infections with bacteria of the genus Treponema." []
synonym: "antitreponemal drugs" RELATED [ChEBI:]
synonym: "antitreponemal agent" RELATED [ChEBI:]
is_a: CHEBI:36047

[Term]
id: CHEBI:36051
name: antisyphilitic drug
def: "A substance that is used in the treatment of syphilis." []
synonym: "antisyphilitic agents" RELATED [ChEBI:]
synonym: "antisyphilitic drugs" RELATED [ChEBI:]
synonym: "antisyphilitic agent" RELATED [ChEBI:]
synonym: "antisyphilitics" RELATED [ChEBI:]
is_a: CHEBI:36050

[Term]
id: CHEBI:24127
name: fungicide
def: "A substance used to destroy fungal pests." []
synonym: "fungicides" RELATED [ChEBI:]
is_a: CHEBI:33281

[Term]
id: CHEBI:60545
name: spiroketalamine fungicide
def: "A class of fungicides whose members contain both a spiroketal moiety and an amino group." []
synonym: "spiroketalamine fungicides" RELATED [ChEBI:]
is_a: CHEBI:24127

[Term]
id: CHEBI:60593
name: conazole fungicide
def: "A member of a class of fungicides that contains an imidazole or triazole moiety." []
synonym: "conazole fungicides" RELATED [ChEBI:]
is_a: CHEBI:24127

[Term]
id: CHEBI:60600
name: amide fungicide
def: "Any member of the class of fungicides which contain an amide group." []
synonym: "amide fungicides" RELATED [ChEBI:]
is_a: CHEBI:24127

[Term]
id: CHEBI:60644
name: bridged diphenyl fungicide
def: "Any member of the class of fungicides whose members contain two phenyl (or substituted phenyl) groups attached to a single carbon or heteratom." []
synonym: "bridged diphenyl fungicides" RELATED [ChEBI:]
is_a: CHEBI:24127

[Term]
id: CHEBI:36043
name: antimicrobial drug
def: "A drug used to treat or prevent microbial infections." []
synonym: "antimicrobial drugs" RELATED [ChEBI:]
is_a: CHEBI:33281
is_a: CHEBI:35441

[Term]
id: CHEBI:35718
name: antifungal drug
def: "A substance that destroys fungi by suppressing their ability to grow or reproduce. Antifungal drugs differ from industrial fungicides in that they defend against fungi present in human or animal tissues." []
synonym: "antifungal drugs" RELATED [ChEBI:]
synonym: "antifungal agent" RELATED [ChEBI:]
is_a: CHEBI:36043

[Term]
id: CHEBI:48219
name: disinfectant
def: "A substance applied to non-living objects to destroy harmful microorganisms or to inhibit their activity." []
synonym: "Desinfektionsmittel" RELATED [ChEBI:]
synonym: "disinfectants" RELATED [ChEBI:]
synonym: "desinfectant" RELATED [ChEBI:]
synonym: "disinfecting agent" RELATED [ChEBI:]
is_a: CHEBI:33281

[Term]
id: CHEBI:39317
name: growth regulator
is_a: CHEBI:24432

[Term]
id: CHEBI:26155
name: plant growth regulator
def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." []
synonym: "plant growth regulators" RELATED [ChEBI:]
is_a: CHEBI:39317

[Term]
id: CHEBI:22581
name: antiauxins
is_a: CHEBI:26155

[Term]
id: CHEBI:24002
name: ethylene releasers
is_a: CHEBI:26155

[Term]
id: CHEBI:35219
name: plant growth retardant
alt_id: CHEBI:26156
alt_id: CHEBI:26154
synonym: "plant growth retardants" RELATED [ChEBI:]
synonym: "plant growth inhibitors" RELATED [ChEBI:]
synonym: "plant growth inhibitor" RELATED [ChEBI:]
is_a: CHEBI:26155

[Term]
id: CHEBI:26157
name: plant growth stimulator
synonym: "plant growth stimulators" RELATED [ChEBI:]
is_a: CHEBI:26155

[Term]
id: CHEBI:22676
name: auxin
def: "Any of a group of compounds, both naturally occurring and synthetic, that regulate aspects of plant growth (from Greek alphaupsilonxialphanuomega, \"to grow\")." []
synonym: "auxins" RELATED [ChEBI:]
is_a: CHEBI:26155

[Term]
id: CHEBI:24851
name: insect growth regulator
is_a: CHEBI:24852
is_a: CHEBI:39317

[Term]
id: CHEBI:23100
name: chitin synthesis inhibitor
is_a: CHEBI:24851

[Term]
id: CHEBI:39378
name: homopteran inhibitor of chitin biosynthesis
is_a: CHEBI:23100

[Term]
id: CHEBI:39379
name: lepidopteran inhibitor of chitin biosynthesis
is_a: CHEBI:23100

[Term]
id: CHEBI:23891
name: ecdysone antagonists
is_a: CHEBI:24851

[Term]
id: CHEBI:24941
name: juvenile hormone antagonists
is_a: CHEBI:24851

[Term]
id: CHEBI:26220
name: precocenes
is_a: CHEBI:24941

[Term]
id: CHEBI:24942
name: juvenile hormone mimic
is_a: CHEBI:24851

[Term]
id: CHEBI:38456
name: ecdysone agonist
synonym: "ecdysone agonists" RELATED [ChEBI:]
synonym: "ecdysone mimetic" RELATED [ChEBI:]
is_a: CHEBI:24851

[Term]
id: CHEBI:39316
name: mite growth regulator
is_a: CHEBI:22153
is_a: CHEBI:39317

[Term]
id: CHEBI:63054
name: osteogenesis regulator
is_a: CHEBI:39317

[Term]
id: CHEBI:50188
name: provitamin
is_a: CHEBI:24432

[Term]
id: CHEBI:50913
name: fixative
def: "A role played by a chemical compound or a mixture of chemical exhibiting itselef through the ability to cause tissue or entities derived from organism to become fixated to a surface or substratum." []
synonym: "fixating agent" RELATED [ChEBI:]
synonym: "fixation agent" RELATED [ChEBI:]
synonym: "fixating agents" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:50846
name: immunomodulator
is_a: CHEBI:23888
is_a: CHEBI:24432

[Term]
id: CHEBI:35705
name: immunosuppressive agent
def: "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response." []
synonym: "immunosuppressant" RELATED [ChEBI:]
synonym: "inmunosupresor" RELATED [ChEBI:]
synonym: "immunosuppressive agents" RELATED [ChEBI:]
is_a: CHEBI:50846

[Term]
id: CHEBI:50847
name: immunological adjuvant
def: "A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). It's mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity." []
synonym: "Immunostimulant" RELATED [ChEBI:]
synonym: "Immunoactivator" RELATED [ChEBI:]
synonym: "Immunoadjuvant" RELATED [ChEBI:]
synonym: "Immunopotentiator" RELATED [ChEBI:]
synonym: "Immunologic adjuvant" RELATED [ChEBI:]
is_a: CHEBI:50846
is_a: CHEBI:60809

[Term]
id: CHEBI:52206
name: biochemical role
is_a: CHEBI:24432

[Term]
id: CHEBI:50242
name: enzyme reactivator
def: "Compound which restore enzymatic activity by removing an inhibitory group bound to the reactive site of the enzyme." []
synonym: "enzyme reactivators" RELATED [ChEBI:]
is_a: CHEBI:52206
is_a: CHEBI:35224

[Term]
id: CHEBI:50241
name: cholinesterase reactivator
def: "A drug used to reverse the inactivation of cholinesterase caused by organophosphates or sulfonates." []
synonym: "cholinesterase reactivators" RELATED [ChEBI:]
is_a: CHEBI:50242

[Term]
id: CHEBI:35224
name: effector
def: "A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site)." []
synonym: "enzyme modulator" RELATED [ChEBI:]
synonym: "effector" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:52206

[Term]
id: CHEBI:48668
name: gamma secretase modulator
def: "A modulator of gamma secretase, one of the three endopeptidases that are specific for amyloid protein precursor and which have been identified based upon the region of the amyloid protein precursor which they cleave." []
synonym: "Gamma-secretase modulator" RELATED [ChEBI:]
is_a: CHEBI:35224

[Term]
id: CHEBI:23924
name: enzyme inhibitor
def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." []
synonym: "inhibidor enzimatico" RELATED [ChEBI:]
synonym: "inhibidores enzimaticos" RELATED [ChEBI:]
synonym: "inhibiteur enzymatique" RELATED [ChEBI:]
synonym: "inhibiteurs enzymatiques" RELATED [ChEBI:]
synonym: "enzyme inhibitors" RELATED [ChEBI:]
synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35222
is_a: CHEBI:52206
is_a: CHEBI:35224

[Term]
id: CHEBI:20569
name: 5-enolpyruvylshikimate-3-phosphate synthase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:22180
name: acetohydroxyacid synthase inhibitor
is_a: CHEBI:23924
is_a: CHEBI:24527

[Term]
id: CHEBI:23018
name: carbonic anhydrase inhibitor
def: "A compound that reduces the secretion of H(+) ions by the proximal kidney tubule through inhibition of carbonic anhydrase." []
is_a: CHEBI:23924

[Term]
id: CHEBI:24319
name: glutamine synthetase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:35457
name: angiotensin-converting enzyme inhibitor
synonym: "ACE inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924
is_a: CHEBI:35674

[Term]
id: CHEBI:35487
name: aldehyde dehydrogenase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:35544
name: cyclooxygenase inhibitor
def: "A compound or agent that combines with cyclooxygenases and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes." []
synonym: "COX inhibitor" RELATED [ChEBI:]
synonym: "cyclooxygenase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50629
name: cyclooxygenase 2 inhibitor
def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 2." []
synonym: "cyclooxygenase-2 inhibitor" RELATED [ChEBI:]
synonym: "COX-2 inhibitor" RELATED [ChEBI:]
is_a: CHEBI:35544

[Term]
id: CHEBI:50630
name: cyclooxygenase 1 inhibitor
def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 1." []
synonym: "COX-1 inhibitor" RELATED [ChEBI:]
synonym: "cyclooxygenase-1 inhibitor" RELATED [ChEBI:]
is_a: CHEBI:35544

[Term]
id: CHEBI:35608
name: protein tyrosine phosphatase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:35625
name: beta-lactamase inhibitor
synonym: "beta-lactamase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:35634
name: xanthine oxidase inhibitor
synonym: "xanthine oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:35664
name: hydroxymethylglutaryl-CoA reductase inhibitor
def: "A compound that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis." []
synonym: "HMG-CoA reductase inhibitor" RELATED [ChEBI:]
synonym: "statin" RELATED [ChEBI:]
synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924
is_a: CHEBI:35821

[Term]
id: CHEBI:35856
name: lipoxygenase inhibitor
def: "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes." []
synonym: "lipooxygenase inhibitor" RELATED [ChEBI:]
synonym: "lipoxygenase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:37153
name: protein serine/threonine phosphatase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:37416
name: RNA polymerase inhibitor
synonym: "RNA polymerase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:37670
name: protease inhibitor
def: "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases)." []
synonym: "protease inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:35660
name: HIV protease inhibitor
def: "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly." []
synonym: "HIV protease inhibitors" RELATED [ChEBI:]
is_a: CHEBI:37670

[Term]
id: CHEBI:48353
name: serine proteinase inhibitor
def: "An exogenous or endogenous compound which inhibits serine endopeptidases." []
synonym: "serine proteinase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:37670

[Term]
id: CHEBI:59107
name: metalloendopeptidase inhibitor
def: "An inhibitor of any metalloendopeptidase (EC 3.4.24.*)." []
synonym: "metalloendopeptidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:37670

[Term]
id: CHEBI:37699
name: protein kinase inhibitor
def: "An agent that inhibits protein kinases." []
synonym: "protein kinase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:37700
name: protein kinase C inhibitor
synonym: "protein kinase C inhibitors" RELATED [ChEBI:]
is_a: CHEBI:37699

[Term]
id: CHEBI:38637
name: tyrosine kinase inhibitor
synonym: "protein tyrosine kinase inhibitor" RELATED [ChEBI:]
synonym: "tyrosine kinase inhibitors" RELATED [ChEBI:]
synonym: "TKI" RELATED [ChEBI:]
is_a: CHEBI:37699

[Term]
id: CHEBI:50925
name: serine/threonine kinase inhibitor
is_a: CHEBI:37699

[Term]
id: CHEBI:37733
name: cholinesterase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:38234
name: DNA polymerase inhibitor
synonym: "DNA polymerase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:38317
name: HPPD inhibitor
def: "Inhibitor of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27)." []
synonym: "HPPD inhibitors" RELATED [ChEBI:]
synonym: "EC 1.13.11.27 inhibitors" RELATED [ChEBI:]
synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitors" RELATED [ChEBI:]
synonym: "EC 1.13.11.27 inhibitor" RELATED [ChEBI:]
synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:38462
name: acetylcholinesterase inhibitor
def: "Any substance that inhibits the enzyme acetylcholinesterase from breaking down acetylcholine into choline and acetic acid." []
synonym: "acetylcholinesterase inhibitors" RELATED [ChEBI:]
synonym: "AChEI" RELATED [ChEBI:]
synonym: "acetylcholine esterase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:38461
name: carbamate insecticide
def: "Derivatives of carbamic acid with insecticidal properties of general formula ROC(=O)NR(1)R(2), where ROH is an alcohol, oxime, or phenol and R(1) is hydrogen or methyl. Like organophosphate insecticides, they are cholinesterase inhibitors, but carbamate insecticides differ in action from the organophosphates in that the inhibitory effect on cholinesterase is generally brief." []
synonym: "carbamate insecticides" RELATED [ChEBI:]
is_a: CHEBI:24852
is_a: CHEBI:38462

[Term]
id: CHEBI:38496
name: electron-transport chain inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:26087
name: photosynthetic electron-transport chain inhibitor
is_a: CHEBI:24527
is_a: CHEBI:38496

[Term]
id: CHEBI:23529
name: cytochrome-b6f complex inhibitor
is_a: CHEBI:26087

[Term]
id: CHEBI:26088
name: photosystem-I inhibitor
is_a: CHEBI:26087

[Term]
id: CHEBI:26089
name: photosystem-II inhibitor
is_a: CHEBI:26087

[Term]
id: CHEBI:38497
name: respiratory-chain inhibitor
is_a: CHEBI:38496

[Term]
id: CHEBI:25355
name: mitochondrial respiratory-chain inhibitor
synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI:]
synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI:]
synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI:]
is_a: CHEBI:38497

[Term]
id: CHEBI:20854
name: ATP synthase inhibitors
is_a: CHEBI:25355

[Term]
id: CHEBI:38498
name: mitochondrial NADH:ubiquinone reductase inhibitor
synonym: "mitochondrial NADH dehydrogenase inhibitor" RELATED [ChEBI:]
synonym: "mitochondrial complex I inhibitors" RELATED [ChEBI:]
synonym: "mitochondrial complex I inhibitor" RELATED [ChEBI:]
is_a: CHEBI:25355
is_a: CHEBI:38503

[Term]
id: CHEBI:38499
name: mitochondrial cytochrome-bc1 complex inhibitor
synonym: "mitochondrial complex III inhibitor" RELATED [ChEBI:]
synonym: "mitochondrial complex III inhibitors" RELATED [ChEBI:]
is_a: CHEBI:25355
is_a: CHEBI:38502

[Term]
id: CHEBI:38500
name: mitochondrial cytochrome-c oxidase inhibitor
synonym: "mitochondrial complex IV inhibitors" RELATED [ChEBI:]
synonym: "mitochondrial complex IV inhibitor" RELATED [ChEBI:]
synonym: "mitochondrial cytochrome-c oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:25355
is_a: CHEBI:38501

[Term]
id: CHEBI:38501
name: cytochrome-c oxidase inhibitor
is_a: CHEBI:38497

[Term]
id: CHEBI:38502
name: cytochrome-bc1 complex inhibitor
is_a: CHEBI:38497

[Term]
id: CHEBI:38503
name: NADH:ubiquinone reductase inhibitor
is_a: CHEBI:38497

[Term]
id: CHEBI:38623
name: monoamine oxidase inhibitor
def: "One of a chemically heterogeneous group of drugs that have in common the ability to block oxidative deamination of naturally occurring monoamines." []
synonym: "monoamine oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:48001
name: protein synthesis inhibitor
def: "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein." []
synonym: "protein synthesis antagonist" RELATED [ChEBI:]
synonym: "protein synthesis antagonists" RELATED [ChEBI:]
synonym: "protein synthesis inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:48406
name: catechol O-methyltransferase inhibitor
def: "Any inhibitor of catechol O-methyltransferase, EC 2.1.1.6." []
synonym: "catechol O-methyltransferase inhibitors" RELATED [ChEBI:]
synonym: "EC 2.1.1.6 inhibitor" RELATED [ChEBI:]
synonym: "EC 2.1.1.6 inhibitors" RELATED [ChEBI:]
synonym: "COMT inhibitors" RELATED [ChEBI:]
synonym: "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitors" RELATED [ChEBI:]
synonym: "COMT inhibitor" RELATED [ChEBI:]
synonym: "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:48550
name: aldose reductase ihibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:49200
name: proton pump inhibitor
def: "A compound that inhibits H(+)--K(+)-exchanging ATPase." []
synonym: "proton pump inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50183
name: P450 inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50185
name: fatty acid synthesis inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50218
name: phosphodiesterase inhibitor
def: "Compound which inhibits or antagonizes the biosynthesis or actions of phosphodiesterases." []
synonym: "phosphodiesterase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50444
name: adenosine phosphodiesterase inhibitor
is_a: CHEBI:50218

[Term]
id: CHEBI:50568
name: phosphodiesterase III inhibitor
def: "Compound which selectively inhibits or antagonizes the biosynthesis or actions of phosphodiesterase III (PDE3)." []
is_a: CHEBI:50218

[Term]
id: CHEBI:50269
name: alcohol dehydrogenase inhibitor
synonym: "alcohol dehydrogenase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50276
name: topoisomerase I inhibitor
def: "An inhibitor of bacterial enzymes of the DNA topoisomerases, Type I class that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA." []
synonym: "topoisomerase I inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50380
name: 4-hydroxyphenyl-pyruvate dioxygenase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50382
name: glucosylceramide synthase inhibitor
synonym: "glucosylceramide synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50390
name: NAD(P)H:quinone oxidoreductase inhibitor
def: "Compound that inhibits the flavoprotein that reversibly catalyzes the oxidation of NADH or NADPH." []
synonym: "Phylloquinone reductase inhibitor" RELATED [ChEBI:]
synonym: "NAD(P)H Dehydrogenase (Quinone) inhibitor" RELATED [ChEBI:]
synonym: "Vitamin K reductase inhibitor" RELATED [ChEBI:]
synonym: "Menadione reductase inhibitor" RELATED [ChEBI:]
synonym: "Quinone reductase inhibitor" RELATED [ChEBI:]
synonym: "DT Diaphorase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50423
name: NADPH oxidase inhibitor
synonym: "NADPH oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50445
name: adenosine deaminase inhibitor
synonym: "ADA inhibitor" RELATED [ChEBI:]
synonym: "adenosine deaminase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50469
name: phospholipase A2 inhibitor
synonym: "phospholipase A2 inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50502
name: dihydropteroate synthetase inhibitor
def: "A compound or agent that combines with dihydropteroate synthetase, an enzyme that catalyzes the formation of dihydropteroate from p-aminobenzoic acid and dihydropteridine-hydroxymethyl-pyrophosphate." []
is_a: CHEBI:23924

[Term]
id: CHEBI:50627
name: alpha-amylase inhibitor
def: "compound that inhibits alpha-amylases." []
is_a: CHEBI:23924

[Term]
id: CHEBI:50628
name: alpha-glucoside hydrolase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50635
name: urease inhibitor
def: "Compound that, by one mechanism or another, interferes with urease activity and reduces urea hydrolysis." []
is_a: CHEBI:23924

[Term]
id: CHEBI:50643
name: farnesyl pyrophosphate synthetase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50664
name: matrix metalloproteinase inhibitor
synonym: "MMPI" RELATED [ChEBI:]
synonym: "matrix metalloproteinase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50683
name: folic acid reductase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:50696
name: penicillin binding protein 3 inhibitor
def: "An agent that inhibits penicillin binding protein 3 (PBP3), a bacterial protein that binds irreversibly to penicillins and other antibacterial agents derived from lactams. The penicillin-binding proteins are primarily enzymes involved in cell wall biosynthesis." []
synonym: "PBP3 inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50750
name: topoisomerase II inhibitor
alt_id: CHEBI:50234
def: "An inhibitor of DNA topoisomerase II, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." []
synonym: "inhibitor of type II topoisomerase" RELATED [ChEBI:]
synonym: "topoisomerase-II inhibitor" RELATED [ChEBI:]
synonym: "topoisomerase II inhibitors" RELATED [ChEBI:]
synonym: "topoisomerase-II inhibitors" RELATED [ChEBI:]
synonym: "inhibitors of type II topoisomerase" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50781
name: 5alpha-reductase inhibitor
def: "Inhibitor of 5alpha-reductase, the enzyme which converts testosterone (CHEBI:17347) into the more potent androgen 5alpha-dihydrotestosterone." []
synonym: "5alpha-reductase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50788
name: 3beta-hydroxysteroid dehydrogenase inhibitor
def: "Inhibitor of 3beta-hydroxysteroid dehydrogenase (EC 1.1.1.210), a group of steroidogenic enzymes." []
synonym: "3beta-hydroxysteroid dehydrogenase" RELATED [ChEBI:]
synonym: "3beta-HSD" RELATED [ChEBI:]
synonym: "3beta-HSD" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50790
name: aromatase inhibitor
def: "A compound that inhibits aromatase in order to reduce production of estrogenic steroid hormones." []
synonym: "aromatase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50916
name: lipid kinase inhibitor
def: "An agent that inhibits lipid kinases." []
synonym: "lipid kinase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50914
name: phosphatidylinositol-3-OH kinase inhibitor
def: "An inhibitor of phosphatidylinositol-3-OH kinases, a family of related enzymes  capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol." []
synonym: "PI(3)K inhibitor" RELATED [ChEBI:]
synonym: "PI-3 kinase inhibitor" RELATED [ChEBI:]
synonym: "phosphoinositide 3-kinase inhibitor" RELATED [ChEBI:]
synonym: "1-phosphatidylinositol 3-kinase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:50916

[Term]
id: CHEBI:52303
name: sterol methyltransferase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:52424
name: glycoside hydrolase inhibitor
def: "A compound that inhibits glycosidases, enzymes which catalyze the hydrolysis of the glycosidic linkage to generate two smaller sugars." []
synonym: "glycosidase inhibitor" RELATED [ChEBI:]
synonym: "glycosidase inhibitors" RELATED [ChEBI:]
synonym: "glycoside hydrolase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:52629
name: HIV-1 RNase H inhibitor
def: "An inhibitor of ribonuclease H, an enzyme required for specific hydrolysis of the RNA strand of an RNA/DNA hybrid." []
synonym: "HIV-1 ribonuclease H inhibitor" RELATED [ChEBI:]
synonym: "HIV-1 RNase H inhibitors" RELATED [ChEBI:]
synonym: "HIV-1 ribonuclease H inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:53659
name: diamine oxidase inhibitor
def: "A drug that has the ability to block oxidative deamination of naturally occurring diamines." []
synonym: "diamine oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:53746
name: inosine monophosphate dehydrogenase inhibitor
def: "An entity that blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase." []
synonym: "inosine monophosphate dehydrogenase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:53559
name: topoisomerase IV inhibitor
def: "An inhibitor of DNA topoisomerase IV, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." []
synonym: "topoisomerase IV inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59105
name: acid--amino-acid ligase inhibitor
def: "Any inhibitor of an acid--amino-acid ligase (EC 6.3.2.*)." []
synonym: "acid--amino-acid ligase inhibitors" RELATED [ChEBI:]
synonym: "peptide synthase inhibitor" RELATED [ChEBI:]
synonym: "peptide synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:5924
name: serine endopeptidase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:59285
name: squalene monooxygenase inhibitor
def: "Any inhibitor of squalene monooxygenase (EC 1.14.99.7)." []
synonym: "squalene-2,3-epoxide cyclase inhibitor" RELATED [ChEBI:]
synonym: "squalene oxydocyclase inhibitors" RELATED [ChEBI:]
synonym: "squalene-2,3-epoxidase inhibitors" RELATED [ChEBI:]
synonym: "squalene epoxidase inhibitor" RELATED [ChEBI:]
synonym: "squalene hydroxylase inhibitors" RELATED [ChEBI:]
synonym: "squalene oxydocyclase inhibitor" RELATED [ChEBI:]
synonym: "squalene hydroxylase inhibitor" RELATED [ChEBI:]
synonym: "squalene epoxidase inhibitors" RELATED [ChEBI:]
synonym: "squalene 2,3-oxidocyclase inhibitors" RELATED [ChEBI:]
synonym: "squalene-2,3-epoxidase inhibitor" RELATED [ChEBI:]
synonym: "squalene monooxygenase inhibitors" RELATED [ChEBI:]
synonym: "squalene-2,3-epoxide cyclase inhibitors" RELATED [ChEBI:]
synonym: "squalene 2,3-oxidocyclase inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59321
name: aromatic-L-amino-acid decarboxylase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:59499
name: dipeptidase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:59517
name: DNA synthesis inhibitor
def: "Any substance that inhibits the synthesis of DNA." []
synonym: "DNA synthesis inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59647
name: serine palmitoyltransferase inhibitor
def: "Any compound that inhibits the action of serine palmitoyltransferase (EC 2.3.1.50)." []
synonym: "serine palmitoyltransferase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59672
name: chitin synthase inhibitor
def: "Any compound that inhibits the action of chitin synthase (EC 2.4.1.16)." []
synonym: "chitin synthesis inhibitors" RELATED [ChEBI:]
synonym: "chitin synthesis inhibitor" RELATED [ChEBI:]
synonym: "chitin synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59897
name: reverse transcriptase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:53756
name: HIV-1 reverse transcriptase inhibitor
def: "An entity which inhibits the activity of HIV-1 reverse transcriptase." []
synonym: "reverse transcriptase inhibitor" RELATED [ChEBI:]
synonym: "HIV-1 reverse transcriptase inhibitors" RELATED [ChEBI:]
synonym: "reverse transcriptase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:59897

[Term]
id: CHEBI:59997
name: tyrosinase inhibitor
def: "Any inhibitor of tyrosinase (monophenol monooxygenase) (EC 1.14.18.1), an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals." []
synonym: "tyrosinase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:60186
name: Ca(2+)-transporting ATPase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:60258
name: peptidase inhibitor
def: "Any inhibitor of a peptidase." []
synonym: "peptidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:60280
name: glutaminase inhibitor
def: "Any compound that inhibits the activity of a glutaminase and thus the generation of glutamate from glutamine" []
synonym: "glutaminase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:60688
name: tryptophan synthase inhibitor
def: "Any compound that inhibits the action of tryptophan synthase." []
synonym: "tryptophan synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:60788
name: affinity label
def: "An enzyme inhibitor, generally irreversible, that is similar in structure to a particular substrate for a specific enzyme." []
synonym: "affinity labels" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:60901
name: riboflavin synthetase inhibitor
def: "Any compound that inhibits the action of riboflavin synthetase." []
synonym: "riboflavin synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:61115
name: histone deacetylase inhibitor
def: "An enzyme inhibitor that interferes with the function of histone deacetylase." []
synonym: "HDACis" RELATED [ChEBI:]
synonym: "HDIs" RELATED [ChEBI:]
synonym: "HDAC inhibitors" RELATED [ChEBI:]
synonym: "HDACi" RELATED [ChEBI:]
synonym: "HDAC inhibitor" RELATED [ChEBI:]
synonym: "HDI" RELATED [ChEBI:]
synonym: "histone deacetylase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:61774
name: inositol phosphorylceramide synthase inhibitor
def: "An enzyme inhibitor that inhibits the action of inositol phosphorylceramide synthase." []
is_a: CHEBI:23924

[Term]
id: CHEBI:61908
name: nitric oxide synthase inhibitor
def: "An enzyme inhibitor that inhibits the action of nitric oxide synthase, EC 1.14.13.39." []
synonym: "NADPH-diaphorase inhibitors" RELATED [ChEBI:]
synonym: "nitric oxide synthetase inhibitor" RELATED [ChEBI:]
synonym: "nitric oxide synthase inhibitors" RELATED [ChEBI:]
synonym: "nitric-oxide synthetase inhibitors" RELATED [ChEBI:]
synonym: "endothelium-derived relaxation factor-forming enzyme inhibitor" RELATED [ChEBI:]
synonym: "EC 1.14.13.39 inhibitor" RELATED [ChEBI:]
synonym: "endothelium-derived relaxation factor-forming enzyme inhibitors" RELATED [ChEBI:]
synonym: "nitric oxide synthetase inhibitors" RELATED [ChEBI:]
synonym: "NO synthase inhibitor" RELATED [ChEBI:]
synonym: "NO synthase inhibitors" RELATED [ChEBI:]
synonym: "nitric-oxide synthetase inhibitor" RELATED [ChEBI:]
synonym: "endothelium-derived relaxing factor synthase inhibitors" RELATED [ChEBI:]
synonym: "NADPH-diaphorase inhibitor" RELATED [ChEBI:]
synonym: "endothelium-derived relaxing factor synthase inhibitor" RELATED [ChEBI:]
synonym: "EC 1.14.13.39 inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62089
name: glutamate synthase inhibitor
def: "Any compound that inhibits the action of glutamate synthase." []
synonym: "glutamate synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62434
name: anaplastic lymphoma kinase inhibitor
def: "An enzyme inhibitor that interferes with the action of anaplastic lymphoma kinase." []
synonym: "ALK inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62530
name: sphingosine N-acyltransferase inhibitor
def: "Any inhibitor of sphingosine N-acyltransferase, EC 2.3.1.24." []
synonym: "acyl-CoA:sphingosine N-acyltransferase inhibitors" RELATED [ChEBI:]
synonym: "sphingosine acyltransferase inhibitor" RELATED [ChEBI:]
synonym: "acyl-CoA:sphingosine N-acyltransferase inhibitor" RELATED [ChEBI:]
synonym: "EC 2.3.1.24 inhibitors" RELATED [ChEBI:]
synonym: "sphingosine N-acyltransferase inhibitors" RELATED [ChEBI:]
synonym: "ceramide synthetase inhibitor" RELATED [ChEBI:]
synonym: "ceramide synthetase inhibitors" RELATED [ChEBI:]
synonym: "sphingosine acyltransferase inhibitors" RELATED [ChEBI:]
synonym: "EC 2.3.1.24 inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62608
name: aconitase inhibitor
def: "An enzyme inhibitor that interferes with the function of aconitase." []
synonym: "aconitase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62609
name: phosphonopyruvate hydrolase inhibitor
def: "An enzyme inhibitor that interferes with the action of phosphonopyruvate hydrolase." []
synonym: "phosphonopyruvate hydrolase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62670
name: phosphoprotein phosphatase inhibitor
def: "Any inhibitor of phosphoprotein phosphatase, EC 3.1.3.16." []
synonym: "phosphatase IB inhibitors" RELATED [ChEBI:]
synonym: "phosphatase IB inhibitor" RELATED [ChEBI:]
synonym: "HMG-CoA reductase phosphatase inhibitor" RELATED [ChEBI:]
synonym: "HMG-CoA reductase phosphatase inhibitors" RELATED [ChEBI:]
synonym: "protein phosphatase-2B inhibitors" RELATED [ChEBI:]
synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphatase SP inhibitor" RELATED [ChEBI:]
synonym: "calcineurin inhibitor" RELATED [ChEBI:]
synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase I inhibitors" RELATED [ChEBI:]
synonym: "phosphoprotein phosphohydrolase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase III inhibitors" RELATED [ChEBI:]
synonym: "protein phosphatase-1 inhibitor" RELATED [ChEBI:]
synonym: "phosphatase II inhibitor" RELATED [ChEBI:]
synonym: "phosphatase SP inhibitors" RELATED [ChEBI:]
synonym: "casein phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphatase H-II inhibitor" RELATED [ChEBI:]
synonym: "casein phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase III inhibitor" RELATED [ChEBI:]
synonym: "protein phosphatase-2B inhibitor" RELATED [ChEBI:]
synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitors" RELATED [ChEBI:]
synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphatase 2B inhibitor" RELATED [ChEBI:]
synonym: "phosphatase IV inhibitors" RELATED [ChEBI:]
synonym: "EC 3.1.3.16 inhibitors" RELATED [ChEBI:]
synonym: "phosphopyruvate dehydrogenase phosphatase inhibitor" RELATED [ChEBI:]
synonym: "protein phosphatase-2C inhibitor" RELATED [ChEBI:]
synonym: "protein phosphatase inhibitor" RELATED [ChEBI:]
synonym: "BCKDH phosphatase inhibitors" RELATED [ChEBI:]
synonym: "protein D phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphospectrin phosphatase inhibitors" RELATED [ChEBI:]
synonym: "protein phosphatase-2A inhibitors" RELATED [ChEBI:]
synonym: "EC 3.1.3.16 inhibitor" RELATED [ChEBI:]
synonym: "phosphoprotein phosphohydrolase inhibitor" RELATED [ChEBI:]
synonym: "polycation modulated (PCM-) phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase 2A inhibitors" RELATED [ChEBI:]
synonym: "Aspergillus awamori acid protein phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphatase C-II inhibitor" RELATED [ChEBI:]
synonym: "protein phosphatase-2A inhibitor" RELATED [ChEBI:]
synonym: "phosphatase II inhibitors" RELATED [ChEBI:]
synonym: "polycation modulated (PCM-) phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphoprotein phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase C-II inhibitors" RELATED [ChEBI:]
synonym: "phosphatase 2A inhibitor" RELATED [ChEBI:]
synonym: "Aspergillus awamori acid protein phosphatase inhibitors" RELATED [ChEBI:]
synonym: "phosphatase H-II inhibitors" RELATED [ChEBI:]
synonym: "protein phosphatase inhibitors" RELATED [ChEBI:]
synonym: "BCKDH phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphopyruvate dehydrogenase phosphatase inhibitors" RELATED [ChEBI:]
synonym: "protein phosphatase-1 inhibitors" RELATED [ChEBI:]
synonym: "calcineurin inhibitors" RELATED [ChEBI:]
synonym: "protein D phosphatase inhibitor" RELATED [ChEBI:]
synonym: "phosphospectrin phosphatase inhibitor" RELATED [ChEBI:]
synonym: "protein phosphatase-2C inhibitors" RELATED [ChEBI:]
synonym: "phosphatase 2B inhibitors" RELATED [ChEBI:]
synonym: "phosphatase IV inhibitor" RELATED [ChEBI:]
synonym: "phosphatase I inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62871
name: phenylalanine ammonia-lyase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:62872
name: retinoic acid synthase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:62887
name: tankyrase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:62913
name: poly(ADP-ribose) polymerase inhibitor
def: "An enzyme inhibitor that inhibits the action of a poly(ADP)polymerase." []
synonym: "PARP" RELATED [ChEBI:]
synonym: "poly(ADP-ribose) polymerase inhibitors" RELATED [ChEBI:]
synonym: "PARPs" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62915
name: sialyltransferase inhibitor
def: "A compound that inhibits the action of a sialyltransferase." []
synonym: "sialyltransferase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:62966
name: cytochrome c oxidase inhibitor
def: "An enzyme inhibitor that interferes ewith the action of cytochrome c oxidase." []
synonym: "cytochrome c oxidase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:63090
name: purine nucleoside phosphorylase inhibitor
def: "An enzyme inhibitor that interferes with the action of purine nucleoside phosphorylase." []
synonym: "purine nucleoside phosphorylase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:63156
name: alcohol oxidase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:63157
name: cystathionine-beta-synthase inhibitor
def: "An enzyme inhibitor that interferes with the action of cystathionine-beta-synthase." []
synonym: "cystathionine-beta-synthase inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:63158
name: carnitine palmitoyltransferase-1 inhibitor
def: "An enzyme inhibitor that interferes with the action of mitochondrial carnitine palmitoyltransferase-1." []
synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitors" RELATED [ChEBI:]
synonym: "CTP-1 inhibitor" RELATED [ChEBI:]
synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitor" RELATED [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:49205
name: CETP inhibitor
synonym: "cholesteryl ester transfer protein inhibitor" RELATED [ChEBI:]
synonym: "CETP inhibitors" RELATED [ChEBI:]
is_a: CHEBI:35222
is_a: CHEBI:52206

[Term]
id: CHEBI:23357
name: cofactor
def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." []
synonym: "cofactors" EXACT IUPAC_NAME [IUPAC:]
synonym: "cofactor" EXACT [IUPAC:]
is_a: CHEBI:52206

[Term]
id: CHEBI:23354
name: coenzyme
def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." []
synonym: "coenzymes" RELATED [ChEBI:]
synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:23357

[Term]
id: CHEBI:24430
name: group transfer coenzymes
is_a: CHEBI:23354

[Term]
id: CHEBI:26348
name: prosthetic group
def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." []
synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe prosthetique" RELATED [IUPAC:]
synonym: "prosthetic groups" RELATED [ChEBI:]
is_a: CHEBI:23357

[Term]
id: CHEBI:25212
name: metabolite
def: "Any intermediate or product resulting from metabolism." []
synonym: "metabolite" EXACT IUPAC_NAME [IUPAC:]
synonym: "metabolites" RELATED [ChEBI:]
is_a: CHEBI:52206

[Term]
id: CHEBI:26619
name: secondary metabolite
def: "A metabolite that is not directly involved in the normal growth, development or reproduction of an organism." []
synonym: "natural products" RELATED [ChEBI:]
synonym: "natural product" RELATED [ChEBI:]
synonym: "secondary metabolites" RELATED [ChEBI:]
is_a: CHEBI:25212

[Term]
id: CHEBI:27311
name: volatile oil component
def: "Any secondary metabolite that is found naturally as a component of a volatile oil." []
synonym: "ethereal oil component" RELATED [ChEBI:]
synonym: "essential oil component" RELATED [ChEBI:]
synonym: "essential oil components" RELATED [ChEBI:]
synonym: "volatile oil components" RELATED [ChEBI:]
synonym: "ethereal oil components" RELATED [ChEBI:]
is_a: CHEBI:26619

[Term]
id: CHEBI:48887
name: bile acid metabolite
def: "Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway." []
synonym: "bile salt metabolite" RELATED [ChEBI:]
synonym: "bile acid metabolites" RELATED [ChEBI:]
is_a: CHEBI:26619

[Term]
id: CHEBI:62215
name: allelochemical
is_a: CHEBI:26619

[Term]
id: CHEBI:35220
name: primary metabolite
def: "A metabolite that is directly involved in the normal growth, development or reproduction of an organism." []
synonym: "primary metabolites" RELATED [ChEBI:]
is_a: CHEBI:25212

[Term]
id: CHEBI:49103
name: drug metabolite
synonym: "drug metabolites" RELATED [ChEBI:]
is_a: CHEBI:25212

[Term]
id: CHEBI:35221
name: antimetabolite
def: "Substance, structurally similar to a metabolite, which competes with it or replaces it, and so prevents or reduces its normal utilization." []
synonym: "antimetabolite" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimetabolites" RELATED [ChEBI:]
is_a: CHEBI:52206

[Term]
id: CHEBI:52216
name: photobiochemical role
is_a: CHEBI:52215
is_a: CHEBI:52206

[Term]
id: CHEBI:25078
name: luciferin
def: "A low-molecular-mass compound present in bioluminescent organisms that emits light when oxidized in presence of enzyme luciferase." []
is_a: CHEBI:52216

[Term]
id: CHEBI:25747
name: oxidized luciferins
is_a: CHEBI:25078

[Term]
id: CHEBI:62914
name: axin stabilizer
is_a: CHEBI:52206

[Term]
id: CHEBI:63175
name: peptidomimetic
is_a: CHEBI:52206

[Term]
id: CHEBI:52208
name: biophysical role
is_a: CHEBI:24432

[Term]
id: CHEBI:38632
name: membrane transport modulator
is_a: CHEBI:52208

[Term]
id: CHEBI:24869
name: ionophore
def: "A compound which can carry specific ions through membranes of cells or organelles." []
synonym: "ionophore" EXACT IUPAC_NAME [IUPAC:]
synonym: "ionophores" RELATED [ChEBI:]
is_a: CHEBI:38632

[Term]
id: CHEBI:22986
name: calcium ionophore
synonym: "calcium ionophores" RELATED [ChEBI:]
is_a: CHEBI:24869

[Term]
id: CHEBI:24874
name: iron ionophore
is_a: CHEBI:24869

[Term]
id: CHEBI:26672
name: siderophore
def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." []
synonym: "siderochrome" RELATED [ChEBI:]
synonym: "siderophores" RELATED [ChEBI:]
synonym: "ferrioxamines" RELATED [ChEBI:]
synonym: "ironophore" RELATED [ChEBI:]
synonym: "siderochromes" RELATED [ChEBI:]
synonym: "ferrioxamine" RELATED [ChEBI:]
synonym: "siderophore" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24028
is_a: CHEBI:24874

[Term]
id: CHEBI:26671
name: sideramine
is_a: CHEBI:26672

[Term]
id: CHEBI:38155
name: phytosiderophore
alt_id: CHEBI:26122
alt_id: CHEBI:38117
def: "Any of low-molecular-mass iron(III)-chelating compounds produced by plants for the purpose of the transport and sequestration of iron." []
synonym: "phytosiderophores" RELATED [ChEBI:]
synonym: "Phytosiderophor" RELATED [ChEBI:]
is_a: CHEBI:24028
is_a: CHEBI:24874

[Term]
id: CHEBI:38808
name: calcium channel modulator
is_a: CHEBI:38632

[Term]
id: CHEBI:38215
name: calcium channel blocker
def: "One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools." []
synonym: "calcium channel blockers" RELATED [ChEBI:]
is_a: CHEBI:38808

[Term]
id: CHEBI:38807
name: calcium channel agonist
def: "Agents that increase calcium influx into calcium channels of excitable tissues." []
synonym: "calcium channel activators" RELATED [ChEBI:]
synonym: "calcium channel activator" RELATED [ChEBI:]
synonym: "calcium channel agonists" RELATED [ChEBI:]
is_a: CHEBI:38808

[Term]
id: CHEBI:38809
name: ryanodine receptor modulator
synonym: "ryanodine-sensitive calcium channel modulator" RELATED [ChEBI:]
synonym: "ryanodine receptor modulators" RELATED [ChEBI:]
synonym: "RyR modulator" RELATED [ChEBI:]
synonym: "ryanodine-sensitive calcium-release channel modulator" RELATED [ChEBI:]
is_a: CHEBI:38808

[Term]
id: CHEBI:39000
name: sodium channel modulator
synonym: "sodium channel modulators" RELATED [ChEBI:]
is_a: CHEBI:38632

[Term]
id: CHEBI:38633
name: sodium channel blocker
is_a: CHEBI:39000

[Term]
id: CHEBI:38634
name: voltage-gated sodium channel blocker
is_a: CHEBI:38633

[Term]
id: CHEBI:26413
name: pyrethroid insecticide
synonym: "pyrethroid insecticides" RELATED [ChEBI:]
is_a: CHEBI:24852
is_a: CHEBI:39000

[Term]
id: CHEBI:39116
name: pyrethroid ester insecticide
synonym: "pyrethroid ester insecticides" RELATED [ChEBI:]
is_a: CHEBI:26413

[Term]
id: CHEBI:39351
name: pyrethroid ether insecticide
synonym: "pyrethroid ether insecticides" RELATED [ChEBI:]
is_a: CHEBI:26413

[Term]
id: CHEBI:38999
name: GABA-gated chloride channel antagonist
synonym: "GABA-gated chloride channel antagonists" RELATED [ChEBI:]
is_a: CHEBI:38632

[Term]
id: CHEBI:50268
name: GABA modulator
def: "A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act." []
synonym: "GABA modulators" RELATED [ChEBI:]
is_a: CHEBI:38632
is_a: CHEBI:51374

[Term]
id: CHEBI:50510
name: potassium channel modulator
is_a: CHEBI:38632

[Term]
id: CHEBI:50509
name: potassium channel blocker
def: "An agent that inhibits cell membrane glycoproteins that are selectively permeable to potassium ions." []
is_a: CHEBI:50510

[Term]
id: CHEBI:50184
name: ion transport inhibitor
def: "A compound which inhibits the movement of an ion across an energy-transducing cell membrane." []
synonym: "ion-transport inhibitor" RELATED [ChEBI:]
synonym: "ion transport inhibitors" RELATED [ChEBI:]
synonym: "ion-transport inhibitors" RELATED [ChEBI:]
is_a: CHEBI:38632

[Term]
id: CHEBI:26130
name: biological pigment
def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." []
synonym: "pigments" RELATED [ChEBI:]
is_a: CHEBI:52208

[Term]
id: CHEBI:52209
name: aetiopathogenetic role
def: "A role played by the molecular entity or part thereof which causes the development of a pathological process." []
synonym: "etiopathogenetic role" RELATED [ChEBI:]
synonym: "etiopathogenetic agent" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:50904
name: allergenic agent
def: "A role played by a chemical compound in the onset of allergic reaction and interacting with molecular pathways involved in allergy." []
synonym: "alergeno" RELATED [ChEBI:]
synonym: "allergene" RELATED [ChEBI:]
synonym: "allergen" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50910
name: neurotoxic agent
def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the nervous system and nerve cells." []
synonym: "neurotoxicant" RELATED [ChEBI:]
synonym: "agente neurotoxico" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50912
name: cardiotoxic agent
def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the heart and cardiomyocytes." []
synonym: "cardiotoxicant" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50902
name: genotoxin
def: "A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells." []
synonym: "genotoxic agent" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50905
name: teratogenic agent
def: "A role played by a chemical compound  in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect." []
synonym: "teratogen" RELATED [ChEBI:]
synonym: "teratogeno" RELATED [ChEBI:]
synonym: "agent teratogene" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50903
name: carcinogenic agent
def: "A role played by a chemical compound which is known to  induce a process of carcinogenesis  by corrupting  normal cellular pathways, leading to the acquistion of tumoral capabilities." []
synonym: "cancerogene" RELATED [ChEBI:]
synonym: "carcinogene" RELATED [ChEBI:]
synonym: "carcinogen" RELATED [ChEBI:]
synonym: "agente carcinogeno" RELATED [ChEBI:]
synonym: "cancerigene" RELATED [ChEBI:]
synonym: "carcinogeno" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50909
name: nephrotoxic agent
def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals." []
synonym: "nephrotoxicant" RELATED [ChEBI:]
synonym: "agente nefrotoxico" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:50908
name: hepatotoxic agent
def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals." []
synonym: "hepatoxicant" RELATED [ChEBI:]
synonym: "hepatotoxicant" RELATED [ChEBI:]
synonym: "agente hepatotoxico" RELATED [ChEBI:]
synonym: "hepatoxic agent" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:25435
name: mutagen
def: "An agent that increases the frequency of spontanenous mutation, usually by interacting directly with DNA and causing it damage, including base substitution." []
synonym: "mutagenic agent" RELATED [ChEBI:]
synonym: "mutageno" RELATED [ChEBI:]
synonym: "mutagenos" RELATED [ChEBI:]
synonym: "mutagene" RELATED [ChEBI:]
synonym: "mutagens" RELATED [ChEBI:]
synonym: "mutagenes" RELATED [ChEBI:]
is_a: CHEBI:52209

[Term]
id: CHEBI:22333
name: alkylating agent
def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." []
is_a: CHEBI:25435

[Term]
id: CHEBI:24853
name: intercalator
def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." []
synonym: "intercalating agent" RELATED [ChEBI:]
synonym: "intercalating ligands" RELATED [ChEBI:]
synonym: "agente intercalante" RELATED [ChEBI:]
synonym: "intercalators" RELATED [ChEBI:]
synonym: "intercalating agents" RELATED [ChEBI:]
is_a: CHEBI:25435

[Term]
id: CHEBI:27090
name: triaziquone
is_a: CHEBI:25435

[Term]
id: CHEBI:52210
name: pharmacological role
def: "A biological role which describes how a drug interacts within a biological system and how the interactions affect its medicinal properties." []
is_a: CHEBI:24432

[Term]
id: CHEBI:35480
name: analgesic
def: "An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms." []
is_a: CHEBI:23888
is_a: CHEBI:52210

[Term]
id: CHEBI:35481
name: non-narcotic analgesic
def: "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors." []
is_a: CHEBI:35480

[Term]
id: CHEBI:35482
name: opioid analgesic
def: "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood." []
is_a: CHEBI:35480

[Term]
id: CHEBI:35942
name: neurotransmitter agent
def: "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function." []
synonym: "neurotransmitter agents" RELATED [ChEBI:]
is_a: CHEBI:23888
is_a: CHEBI:52210

[Term]
id: CHEBI:37957
name: histaminergic drug
def: "Drugs used for their actions on histaminergic systems." []
synonym: "histamine drugs" RELATED [ChEBI:]
synonym: "histaminergic agents" RELATED [ChEBI:]
synonym: "histaminergic drugs" RELATED [ChEBI:]
synonym: "histaminergic agent" RELATED [ChEBI:]
synonym: "histamine agents" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:35678
name: histamine agonist
def: "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically." []
synonym: "histamine agonists" RELATED [ChEBI:]
is_a: CHEBI:37957

[Term]
id: CHEBI:37956
name: histamine antagonist
def: "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists." []
synonym: "antihistamines" RELATED [ChEBI:]
synonym: "histamine receptor blocker" RELATED [ChEBI:]
synonym: "antihistamine" RELATED [ChEBI:]
synonym: "antihistaminics" RELATED [ChEBI:]
synonym: "histamine receptor blockers" RELATED [ChEBI:]
synonym: "antihistaminico" RELATED [ChEBI:]
is_a: CHEBI:37957

[Term]
id: CHEBI:37955
name: H1-receptor antagonist
def: "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine." []
synonym: "H1-receptor blocker" RELATED [ChEBI:]
synonym: "classical antihistaminics" RELATED [ChEBI:]
synonym: "H1-receptor antagonists" RELATED [ChEBI:]
synonym: "H1 receptor blockaders" RELATED [ChEBI:]
synonym: "H1 antihistaminics" RELATED [ChEBI:]
synonym: "classical antihistamines" RELATED [ChEBI:]
synonym: "H1 receptor antagonists" RELATED [IUPHAR:]
synonym: "H1-receptor blockers" RELATED [ChEBI:]
is_a: CHEBI:37956

[Term]
id: CHEBI:37961
name: H2-receptor antagonist
def: "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine." []
synonym: "H2-receptor blockers" RELATED [ChEBI:]
synonym: "H2-receptor blocker" RELATED [ChEBI:]
synonym: "H2 receptor blockaders" RELATED [ChEBI:]
synonym: "H2 receptor antagonists" RELATED [IUPHAR:]
is_a: CHEBI:37956

[Term]
id: CHEBI:37962
name: adrenergic agent
def: "Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter." []
synonym: "adrenergic drugs" RELATED [ChEBI:]
synonym: "adrenergic neuron agents" RELATED [ChEBI:]
synonym: "adrenergic drug" RELATED [ChEBI:]
synonym: "adrenergic agents" RELATED [ChEBI:]
synonym: "adrenergics" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:37886
name: adrenergic agonist
def: "An agent that selectively binds to and activates adrenergic receptors." []
synonym: "adrenergic agonists" RELATED [ChEBI:]
synonym: "adrenergic receptor agonist" RELATED [ChEBI:]
synonym: "adrenoceptor agonists" RELATED [IUPHAR:]
synonym: "adrenomimetics" RELATED [ChEBI:]
synonym: "adrenomimetic" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:35569
name: alpha-adrenergic agonist
def: "An agent that selectively binds to and activates alpha-adrenergic receptors." []
synonym: "alpha-adrenoceptor agonists" RELATED [IUPHAR:]
synonym: "alpha-adrenergic agonists" RELATED [ChEBI:]
synonym: "alpha-adrenergic receptor agonist" RELATED [ChEBI:]
is_a: CHEBI:37886
is_a: CHEBI:48539

[Term]
id: CHEBI:35522
name: beta-adrenergic agonist
def: "An agent that selectively binds to and activates beta-adrenergic receptors." []
synonym: "beta-adrenoceptor agonists" RELATED [IUPHAR:]
synonym: "beta-adrenergic agonists" RELATED [ChEBI:]
synonym: "beta-adrenergic receptor agonist" RELATED [ChEBI:]
is_a: CHEBI:37886
is_a: CHEBI:48540

[Term]
id: CHEBI:37887
name: adrenergic antagonist
def: "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists." []
synonym: "adrenergic antagonists" RELATED [ChEBI:]
synonym: "adrenergic blockaders" RELATED [ChEBI:]
synonym: "adrenergic blockers" RELATED [ChEBI:]
synonym: "adrenergic blocker" RELATED [ChEBI:]
synonym: "adrenoceptor antagonists" RELATED [IUPHAR:]
synonym: "adrenergic receptor blockaders" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:35530
name: beta-adrenergic antagonist
def: "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety." []
synonym: "beta-adrenergic blockers" RELATED [ChEBI:]
synonym: "beta-adrenergic blocker" RELATED [ChEBI:]
synonym: "beta-adrenergic receptor blockaders" RELATED [ChEBI:]
synonym: "beta-adrenoceptor antagonists" RELATED [IUPHAR:]
synonym: "beta-adrenergic antagonists" RELATED [ChEBI:]
is_a: CHEBI:37887
is_a: CHEBI:48540

[Term]
id: CHEBI:37890
name: alpha-adrenergic antagonist
def: "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma." []
synonym: "alpha-adrenergic blockers" RELATED [ChEBI:]
synonym: "alpha-adrenergic blocker" RELATED [ChEBI:]
synonym: "alpha-adrenergic receptor blockaders" RELATED [ChEBI:]
synonym: "alpha-adrenoceptor antagonists" RELATED [IUPHAR:]
synonym: "alpha-adrenergic antagonists" RELATED [ChEBI:]
is_a: CHEBI:37887
is_a: CHEBI:48539

[Term]
id: CHEBI:48539
name: alpha-adrenergic drug
def: "Any drug that acts on an alpha-adrenergic receptor." []
synonym: "alpha-adrenergic drugs" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:48540
name: beta-adrenergic drug
def: "Any of the drugs that act on beta-adrenergic receptors." []
synonym: "beta-adrenergic drugs" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:35640
name: adrenergic uptake inhibitor
def: "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin." []
synonym: "adrenergic uptake inhibitors" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:35524
name: sympathomimetic agent
def: "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters." []
synonym: "sympathomimetic" RELATED [ChEBI:]
synonym: "sympathomimetics" RELATED [ChEBI:]
is_a: CHEBI:37962

[Term]
id: CHEBI:38323
name: cholinergic drug
def: "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons." []
synonym: "cholinomimetic" RELATED [ChEBI:]
synonym: "cholinergic drugs" RELATED [ChEBI:]
synonym: "cholinergic agent" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:38324
name: cholinergic agonist
def: "Any drug that binds to and activates cholinergic receptors." []
synonym: "acetylcholine agonist" RELATED [ChEBI:]
synonym: "cholinomimetic" RELATED [ChEBI:]
synonym: "acetylcholine receptor agonist" RELATED [IUPHAR:]
synonym: "cholinergic agonists" RELATED [ChEBI:]
synonym: "cholinomimetics" RELATED [ChEBI:]
synonym: "acetylcholine agonists" RELATED [ChEBI:]
is_a: CHEBI:38323

[Term]
id: CHEBI:38325
name: muscarinic agonist
def: "Any drug that binds to and activates a muscarinic cholinergic receptor." []
synonym: "muscarinic acetylcholine receptor agonist" RELATED [ChEBI:]
synonym: "muscarinic cholinergic agonists" RELATED [ChEBI:]
synonym: "muscarinic agonists" RELATED [ChEBI:]
synonym: "muscarinic cholinergic agonist" RELATED [ChEBI:]
is_a: CHEBI:38324

[Term]
id: CHEBI:47958
name: nicotinic agonist
def: "Any drug that binds to and activates a nicotinic cholinergic receptor." []
synonym: "muscarinic agonists" RELATED [ChEBI:]
is_a: CHEBI:38324

[Term]
id: CHEBI:48873
name: cholinergic antagonist
def: "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists." []
synonym: "agente anticolinergico" RELATED [ChEBI:]
synonym: "anticholinergiques" RELATED [ChEBI:]
synonym: "anticolinergicos" RELATED [ChEBI:]
synonym: "agentes anticolinergicos" RELATED [ChEBI:]
synonym: "Anticholinergika" RELATED [ChEBI:]
synonym: "acetylcholine receptor antagonist" RELATED [IUPHAR:]
synonym: "cholinergic-blocking agents" RELATED [ChEBI:]
synonym: "agent anticholinergique" RELATED [ChEBI:]
synonym: "Anticholinergikum" RELATED [ChEBI:]
synonym: "anticholinergics" RELATED [ChEBI:]
synonym: "acetylcholine antagonists" RELATED [ChEBI:]
synonym: "anticholinergic agents" RELATED [ChEBI:]
is_a: CHEBI:38323

[Term]
id: CHEBI:48876
name: muscarinic antagonist
def: "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists." []
synonym: "agentes antimuscarinicos" RELATED [ChEBI:]
synonym: "agente antimuscarinico" RELATED [ChEBI:]
synonym: "agents antimuscariniques" RELATED [ChEBI:]
synonym: "muscarinic acetylcholine receptor antagonist" RELATED [ChEBI:]
synonym: "Antimuskarinika" RELATED [ChEBI:]
synonym: "antimuscarinic agents" RELATED [ChEBI:]
synonym: "antimuscarinicos" RELATED [ChEBI:]
synonym: "Antimuskarinikum" RELATED [ChEBI:]
synonym: "muscarinic antagonists" RELATED [ChEBI:]
is_a: CHEBI:48873

[Term]
id: CHEBI:48878
name: nicotinic antagonist
is_a: CHEBI:48873

[Term]
id: CHEBI:50370
name: parasympatholytic
is_a: CHEBI:48873

[Term]
id: CHEBI:48278
name: serotonergic drug
synonym: "serotonin drugs" RELATED [ChEBI:]
synonym: "serotonergic agents" RELATED [ChEBI:]
synonym: "serotonergic drugs" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:35941
name: serotonergic agonist
def: "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders." []
synonym: "5-hydroxytryptamine agonist" RELATED [ChEBI:]
synonym: "5-HT agonist" RELATED [ChEBI:]
synonym: "serotonergic agonists" RELATED [ChEBI:]
synonym: "serotonin agonists" RELATED [ChEBI:]
synonym: "serotonin agonist" RELATED [ChEBI:]
is_a: CHEBI:48278

[Term]
id: CHEBI:48279
name: serotonergic antagonist
def: "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists." []
synonym: "5-hydroxytryptamine antagonists" RELATED [ChEBI:]
synonym: "5-HT antagonists" RELATED [ChEBI:]
synonym: "antiserotonergic agents" RELATED [ChEBI:]
synonym: "serotonin antagonists" RELATED [ChEBI:]
synonym: "serotonin blockaders" RELATED [ChEBI:]
is_a: CHEBI:48278

[Term]
id: CHEBI:50949
name: serotonin uptake inhibitor
def: "A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent." []
is_a: CHEBI:48278

[Term]
id: CHEBI:48560
name: dopaminergic agent
def: "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons." []
synonym: "dopamine agents" RELATED [ChEBI:]
synonym: "dopaminergic agents" RELATED [ChEBI:]
synonym: "dopamine drug" RELATED [ChEBI:]
synonym: "dopamine drugs" RELATED [ChEBI:]
synonym: "dopamine agent" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:48561
name: dopaminergic antagonist
def: "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists." []
synonym: "dopamine receptor antagonist" RELATED [ChEBI:]
synonym: "dopamine blocker" RELATED [ChEBI:]
synonym: "dopaminergic antagonists" RELATED [ChEBI:]
synonym: "dopamine antagonist" RELATED [ChEBI:]
is_a: CHEBI:48560

[Term]
id: CHEBI:51039
name: dopamine uptake inhibitors
def: "A drugs that blocks the transport of dopamine into axon terminals or into storage vesicles within terminals. Most of the adrenergic uptake inhibitors also inhibit dopamine uptake." []
is_a: CHEBI:48560

[Term]
id: CHEBI:51065
name: dopamine agonist
def: "A drug that binds to and activates dopamine receptors." []
synonym: "Dopamine receptor agonist" RELATED [ChEBI:]
synonym: "Agonista dopaminergico" RELATED [ChEBI:]
synonym: "Dopaminergic agonist" RELATED [ChEBI:]
is_a: CHEBI:48560

[Term]
id: CHEBI:50103
name: excitatory amino acid agonist
def: "An agent that binds to and activates excitatory amino acid receptors." []
synonym: "excitatory amino acid agonists" RELATED [ChEBI:]
synonym: "excitatory amino acid receptor agonist" RELATED [ChEBI:]
synonym: "excitatory amino acid receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:51068
name: miotic
def: "Aa agent causing contraction of the pupil of the eye. Because the size of the pupil is under the antagonistic control of the sympathetic and parasympathetic systems, drugs affecting either system can cause miosis. Drugs that mimic or potentiate the parasympathetic input to the circular constrictor muscle and drugs that inhibit sympathetic input to the radial dilator muscle tend to contract the pupils." []
synonym: "miotics" RELATED [ChEBI:]
synonym: "Miotico" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:51374
name: GABA agent
def: "A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems." []
is_a: CHEBI:35942

[Term]
id: CHEBI:51373
name: GABA agonist
def: "A drug that binds to and activates gamma-aminobutyric acid receptors." []
is_a: CHEBI:51374

[Term]
id: CHEBI:53353
name: GHB receptor agonist
def: "A drug that binds to and activates gamma-hydroxybutyric acid receptors." []
synonym: "GHB receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:60598
name: opioid agent
def: "Any agent that acts on an opioid receptor or affects the life cycle of an opioid  transmitter." []
synonym: "opioid agents" RELATED [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:60599
name: mu-opioid agent
def: "Any agent that acts on a mu-opioid receptor." []
synonym: "mu-opioid agents" RELATED [ChEBI:]
is_a: CHEBI:60598

[Term]
id: CHEBI:55322
name: mu-opioid receptor agonist
alt_id: CHEBI:50136
def: "A compound that exhibits agonist activity at the mu-opioid receptor." []
synonym: "mu-opioid receptor agonists" RELATED [ChEBI:]
synonym: "mu-opioid agonists" RELATED [ChEBI:]
synonym: "mu opioid agonist" RELATED [ChEBI:]
is_a: CHEBI:60599
is_a: CHEBI:60606

[Term]
id: CHEBI:50137
name: mu-opioid receptor antagonist
is_a: CHEBI:60599
is_a: CHEBI:60605

[Term]
id: CHEBI:60601
name: delta-opioid agent
def: "Any agent that acts on a delta-opioid receptor." []
synonym: "delta-opioid agents" RELATED [ChEBI:]
is_a: CHEBI:60598

[Term]
id: CHEBI:59283
name: delta-opioid receptor antagonist
def: "A compound that exhibits antagonist activity at the delta-opioid receptor." []
synonym: "delta-opioid antagonist" RELATED [ChEBI:]
synonym: "delta-opioid antagonists" RELATED [ChEBI:]
is_a: CHEBI:60601
is_a: CHEBI:60605

[Term]
id: CHEBI:60603
name: kappa-opioid agent
def: "Any agent that acts on a kappa-opioid receptor." []
synonym: "kappa-opioid agents" RELATED [ChEBI:]
is_a: CHEBI:60598

[Term]
id: CHEBI:59282
name: kappa-opioid receptor agonist
def: "A compound that exhibits agonist activity at the kappa-opioid receptor." []
synonym: "kappa-opioid receptor agonists" RELATED [ChEBI:]
synonym: "kappa-opioid agonist" RELATED [ChEBI:]
is_a: CHEBI:60603
is_a: CHEBI:60606

[Term]
id: CHEBI:60605
name: opioid receptor antagonist
def: "An agent that binds to but does not activate an opioid receptor thereby blocking the actions of endogenous or exogenous opioid receptor agonists." []
synonym: "opioid antagonist" RELATED [ChEBI:]
is_a: CHEBI:60598
is_a: CHEBI:48706

[Term]
id: CHEBI:60606
name: opioid receptor agonist
def: "An agent that selectively binds to and activates an opioid receptor." []
synonym: "opioid agonist" RELATED [ChEBI:]
synonym: "opioid receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:60598
is_a: CHEBI:48705

[Term]
id: CHEBI:48705
name: agonist
def: "Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own." []
synonym: "agonista" RELATED [ChEBI:]
synonym: "agonists" RELATED [ChEBI:]
synonym: "agonist" EXACT IUPAC_NAME [IUPAC:]
synonym: "agoniste" RELATED [ChEBI:]
is_a: CHEBI:52210

[Term]
id: CHEBI:50741
name: retinoic acid receptor alpha/beta agonist
is_a: CHEBI:48705

[Term]
id: CHEBI:51060
name: hormone agonist
def: "A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." []
is_a: CHEBI:48705
is_a: CHEBI:51061

[Term]
id: CHEBI:59727
name: vasopressin receptor agonist
def: "Any drug which binds to vasopressin receptors and triggers a response." []
synonym: "arginine vasopressin receptor agonist" RELATED [ChEBI:]
synonym: "antidiuretic hormone agonists" RELATED [ChEBI:]
synonym: "vasopressin receptor agonists" RELATED [ChEBI:]
synonym: "arginine vasopressin receptor agonists" RELATED [ChEBI:]
synonym: "argipressin receptor agonist" RELATED [ChEBI:]
synonym: "argipressin receptor agonists" RELATED [ChEBI:]
synonym: "antidiuretic hormone agonist" RELATED [ChEBI:]
is_a: CHEBI:51060

[Term]
id: CHEBI:53142
name: P2Y2 receptor agonist
def: "A compound that exhibits agonist activity at the P2Y2 receptor." []
synonym: "P2Y2 receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:48705

[Term]
id: CHEBI:61966
name: metabotropic glutamate receptor agonist
def: "An agonist that selectively binds to and activates a metabotropic glutamate receptor." []
synonym: "mGluRs agonist" RELATED [ChEBI:]
synonym: "metabotropic glutamate receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:48705

[Term]
id: CHEBI:62873
name: odorant receptor agonist
def: "An agonist that selectively binds to and activates an odorant receptor." []
is_a: CHEBI:48705

[Term]
id: CHEBI:63114
name: sphingosine-1-phosphate receptor agonist
def: "An agonist that selectively binds to and activates a sphingosine-1-phosphate receptor." []
synonym: "SIP agonist" RELATED [ChEBI:]
synonym: "SIP agonists" RELATED [ChEBI:]
synonym: "sphingosine-1-phosphate receptor agonists" RELATED [ChEBI:]
is_a: CHEBI:48705

[Term]
id: CHEBI:63172
name: S1P receptor agonist
def: "An agonist that binds to and activates sphingosine 1-phosphate receptors." []
synonym: "sphingosine 1-phosphate receptor agonists" RELATED [ChEBI:]
synonym: "S1P receptor agonists" RELATED [ChEBI:]
synonym: "EDG receptor agonist" RELATED [ChEBI:]
synonym: "sphingosine 1-phosphate receptor agonist" RELATED [ChEBI:]
is_a: CHEBI:48705

[Term]
id: CHEBI:48706
name: antagonist
def: "Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances." []
synonym: "antagoniste" RELATED [ChEBI:]
synonym: "antagonists" RELATED [ChEBI:]
synonym: "antagonist" EXACT IUPAC_NAME [IUPAC:]
synonym: "antagonista" RELATED [ChEBI:]
is_a: CHEBI:52210

[Term]
id: CHEBI:50433
name: platelet glycoprotein-IIb/IIIa receptor antagonist
def: "Antagonist of platelet surface glycoprotein-IIb/IIIa which has a key role in hemostasis and thrombosis such as platelet adhesion and aggregation." []
synonym: "platelet glycoprotein-IIb/IIIa receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706
is_a: CHEBI:50427

[Term]
id: CHEBI:49020
name: hormone antagonist
def: "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." []
synonym: "hormone antagonists" RELATED [ChEBI:]
is_a: CHEBI:51061
is_a: CHEBI:48706

[Term]
id: CHEBI:35497
name: androgen antagonist
def: "A compound which inhibits or antagonises the biosynthesis or actions of androgens." []
synonym: "antiandrogen" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:49023
name: prostaglandin antagonist
def: "A compound that inhibits the action of prostaglandins." []
synonym: "prostaglandin inhibitor" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:49159
name: leukotriene antagonist
def: "A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level." []
synonym: "leukotriene receptor antagonist" RELATED [ChEBI:]
synonym: "leukotriene receptor antagonists" RELATED [ChEBI:]
synonym: "leukotriene antagonists" RELATED [ChEBI:]
synonym: "LTRA" RELATED [DrugBank:]
is_a: CHEBI:49020

[Term]
id: CHEBI:50671
name: antithyroid drug
def: "A drug used to treat hyperthyroidism by reducing the excessive production of thyroid hormones." []
synonym: "antithyroid agents" RELATED [ChEBI:]
synonym: "antithyroid drugs" RELATED [ChEBI:]
synonym: "antithyroid agent" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:50827
name: antiparathyroid drug
def: "A drug used to treat hyperparathyroidism by reducing the excessive production of parathyroid hormones." []
synonym: "antiparathyroid agents" RELATED [ChEBI:]
synonym: "antiparathyroid agent" RELATED [ChEBI:]
synonym: "antiparathyroid drugs" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:50837
name: estrogen antagonist
def: "A compound which inhibits or antagonises the biosynthesis or actions of estrogens." []
synonym: "oestrogen antagonist" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:50843
name: antimineralocorticoid
def: "A compound which inhibits or antagonizes the biosynthesis or actions of mineralocorticoids, a class of steroid hormones characterised by their similarity to aldosterone and their influence on salt and water balance." []
is_a: CHEBI:49020

[Term]
id: CHEBI:50844
name: aldosterone antagonist
is_a: CHEBI:50843

[Term]
id: CHEBI:51451
name: endothelin receptor antagonist
def: "A hormone antagonist that blocks endothelin receptors." []
synonym: "ERA" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:51452
name: endothelin A receptor antagonist
def: "A endothelin receptor antagonist is a drug which selectively blocks endothelin A receptors." []
is_a: CHEBI:51451

[Term]
id: CHEBI:59229
name: GnRH antagonist
def: "A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH)." []
synonym: "gonadotrophin-releasing hormone antagonists" RELATED [ChEBI:]
synonym: "GnRH antagonists" RELATED [ChEBI:]
synonym: "gonadotrophin-releasing hormone antagonist" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:59680
name: vasopressin  receptor antagonist
def: "Any drug which blocks vasopressin receptors." []
synonym: "vasopressin  receptor antagonists" RELATED [ChEBI:]
synonym: "arginine vasopressin receptor antagonists" RELATED [ChEBI:]
synonym: "antidiuretic hormone inhibitors" RELATED [ChEBI:]
synonym: "argipressin receptor antagonist" RELATED [ChEBI:]
synonym: "arginine vasopressin receptor antagonist" RELATED [ChEBI:]
synonym: "antidiuretic hormone inhibitor" RELATED [ChEBI:]
synonym: "argipressin receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:60649
name: glucagon receptor antagonist
def: "An agent which blocks glucagon receptors." []
synonym: "glucagon receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:61016
name: angiotensin receptor antagonist
def: "A hormone antagonist that blocks angiotensin receptors." []
synonym: "angiotensin receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:53121
name: adenosine A2A receptor antagonist
def: "An antagonist at the A2A receptor." []
synonym: "adenosine A2A receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:55347
name: vitamin K antagonist
def: "A class of anticoagulants which act by inhibiting the action of vitamin K." []
synonym: "vitamin K antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:55350
name: neurokinin-1 receptor antagonist
def: "An antagonist at the neurokinin-1 receptor." []
synonym: "neurokinin-1 receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:55351
name: substance P receptor antagonist
def: "An antagonist at the substance P receptor." []
synonym: "substance P receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:50792
name: estrogen receptor antagonist
def: "An antagonist at the estrogen receptor." []
synonym: "estrogen receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:23888
is_a: CHEBI:48706

[Term]
id: CHEBI:60643
name: N-methyl-D-aspartate receptor antagonist
def: "Any chemical substance that acts as an antagonist at the N-methyl-D-aspartate receptor." []
synonym: "N-methyl-D-aspartate receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:60798
name: excitatory amino acid antagonist
is_a: CHEBI:48706

[Term]
id: CHEBI:60797
name: NMDA receptor antagonist
def: "Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs." []
synonym: "NMDA receptor antagonists" RELATED [ChEBI:]
synonym: "N-methyl-D-aspartate receptor antagonist" RELATED [ChEBI:]
synonym: "NMDAR antagonists" RELATED [ChEBI:]
synonym: "NMDAR antagonist" RELATED [ChEBI:]
synonym: "N-methyl-D-aspartate receptor antagonists" RELATED [ChEBI:]
is_a: CHEBI:60798

[Term]
id: CHEBI:62754
name: glycine receptor antagonist
is_a: CHEBI:48706

[Term]
id: CHEBI:60832
name: tubulin modulator
def: "Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules." []
synonym: "tubulin modulators" RELATED [ChEBI:]
is_a: CHEBI:52210

[Term]
id: CHEBI:61950
name: microtubule-stabilising agent
def: "Any substance that interacts with tubulin to promote polymerisation of microtubules." []
synonym: "microtubule stabilising role" RELATED [ChEBI:]
synonym: "microtubule stabilising agent" RELATED [ChEBI:]
synonym: "microtubule-stabilising agents" RELATED [ChEBI:]
synonym: "microtubule-stabilizing agent" RELATED [ChEBI:]
synonym: "microtubule stabilizing agents" RELATED [ChEBI:]
synonym: "microtubule stabilizing agent" RELATED [ChEBI:]
synonym: "microtubule stabilizing role" RELATED [SUBMITTER:]
is_a: CHEBI:60832

[Term]
id: CHEBI:61951
name: microtubule-destabilising agent
def: "Any substance that interacts with tubulin to inhibit polymerisation of microtubules." []
synonym: "microtubule-destabilising agents" RELATED [ChEBI:]
synonym: "microtubule destabilizing role" RELATED [SUBMITTER:]
synonym: "microtubule destabilising agent" RELATED [ChEBI:]
synonym: "microtubule-destabilizing agent" RELATED [ChEBI:]
synonym: "microtubule-destabilizing agents" RELATED [ChEBI:]
synonym: "microtubule destabilising agents" RELATED [ChEBI:]
synonym: "microtubule destabilising role" RELATED [ChEBI:]
is_a: CHEBI:60832

[Term]
id: CHEBI:52211
name: physiological role
is_a: CHEBI:24432

[Term]
id: CHEBI:33229
name: vitamin
alt_id: CHEBI:10004
alt_id: CHEBI:27305
def: "An organic substance that is distributed in foodstuffs, is distinct from the main organic components of food (protein, carbohydrate and fat) and is needed for the normal nutrition of the organism in question. The term \"vitamines\" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines." []
synonym: "vitamina" RELATED [ChEBI:]
synonym: "vitaminas" RELATED [ChEBI:]
synonym: "vitamines" RELATED [ChEBI:]
synonym: "vitaminum" RELATED [ChEBI:]
synonym: "Vitamin" EXACT [ChEBI:]
synonym: "vitamine" RELATED [ChEBI:]
synonym: "vitamins" RELATED [ChEBI:]
is_a: CHEBI:52211

[Term]
id: CHEBI:33290
name: food
def: "Any material that can be ingested by an organism." []
is_a: CHEBI:52211

[Term]
id: CHEBI:24020
name: fat-soluble vitamin
synonym: "fettloesliche Vitamine" RELATED [ChEBI:]
synonym: "fat-soluble vitamins" RELATED [ChEBI:]
is_a: CHEBI:33229

[Term]
id: CHEBI:27314
name: water-soluble vitamin
synonym: "water-soluble vitamins" RELATED [ChEBI:]
synonym: "wasserloesliche Vitamine" RELATED [ChEBI:]
is_a: CHEBI:33229

[Term]
id: CHEBI:21241
name: vitamin C
synonym: "vitaminum C" RELATED [ChEBI:]
synonym: "Vitamin C" EXACT [ChEBI:]
synonym: "vitamine C" RELATED [ChEBI:]
synonym: "vitamina C" RELATED [ChEBI:]
is_a: CHEBI:27314

[Term]
id: CHEBI:33284
name: nutrient
def: "A nutrient is a chemical element needed by all life forms." []
synonym: "nutrients" RELATED [ChEBI:]
is_a: CHEBI:52211

[Term]
id: CHEBI:27027
name: micronutrient
is_a: CHEBI:33284

[Term]
id: CHEBI:33937
name: macronutrient
is_a: CHEBI:33284

[Term]
id: CHEBI:52290
name: mitogen
def: "A chemical substance that encourages a cell to commence cell division, triggering mitosis." []
is_a: CHEBI:24432

[Term]
id: CHEBI:53000
name: epitope
def: "The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds." []
synonym: "epitope function" RELATED [ChEBI:]
synonym: "antigenic determinant" RELATED [ChEBI:]
synonym: "epitope role" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:53337
name: tissue adhesive
def: "A substance used to cause adherence of tissue to tissue or tissue to non-tissue surfaces, as for prostheses." []
synonym: "tissue adhesives" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:59132
name: antigen
def: "Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC)." []
synonym: "antigens" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:59544
name: phosphoantigen
is_a: CHEBI:59132

[Term]
id: CHEBI:60816
name: immunogen
def: "A type of antigen capable on its own of inducing an immune response." []
is_a: CHEBI:59132

[Term]
id: CHEBI:59174
name: hapten
def: "Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals." []
synonym: "haptens" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:60218
name: mimotope
def: "Any macromolecule whose structure mimics that of an epitope. When applied to immunisation, a mimotope induces the desired antibody specificities exclusively based on the principle of molecular mimicry." []
synonym: "mimetope" RELATED [ChEBI:]
synonym: "epitope mimic" RELATED [ChEBI:]
synonym: "mimotope role" RELATED [ChEBI:]
synonym: "mimeotope role" RELATED [ChEBI:]
synonym: "mimotope function" RELATED [ChEBI:]
synonym: "antigenic determinant mimic" RELATED [ChEBI:]
synonym: "mimeotope function" RELATED [ChEBI:]
synonym: "mimeotope" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:62868
name: hepatoprotective agent
def: "Any compound that is able to prevent damage to the liver." []
synonym: "hepatoprotective agents" RELATED [ChEBI:]
synonym: "antihepatotoxic agent" RELATED [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:33232
name: application
def: "Intended use of the molecular entity or part thereof by humans." []
is_a: CHEBI:50906

[Term]
id: CHEBI:25944
name: pesticide
def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." []
synonym: "Pestizide" RELATED [ChEBI:]
synonym: "pesticides" RELATED [ChEBI:]
synonym: "Pestizid" RELATED [ChEBI:]
synonym: "pesticide" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33232

[Term]
id: CHEBI:22153
name: acaricide
def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." []
synonym: "Akarizid" RELATED [ChEBI:]
synonym: "acaricides" RELATED [ChEBI:]
synonym: "miticide" RELATED [ChEBI:]
synonym: "Akarizide" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:36053
name: acaricide drug
def: "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks)." []
synonym: "acaricide drugs" RELATED [ChEBI:]
is_a: CHEBI:35442
is_a: CHEBI:22153

[Term]
id: CHEBI:39259
name: pyrethroid ester acaricide
is_a: CHEBI:22153

[Term]
id: CHEBI:39301
name: sulfite ester acaricide
is_a: CHEBI:22153

[Term]
id: CHEBI:39318
name: tetrazine acaricide
is_a: CHEBI:22153

[Term]
id: CHEBI:39369
name: pyrethroid ether acaricide
synonym: "pyrethroid ether acaricides" RELATED [ChEBI:]
is_a: CHEBI:22153

[Term]
id: CHEBI:39412
name: bridged diphenyl acaricide
synonym: "bridged diphenyl acaricides" RELATED [ChEBI:]
is_a: CHEBI:22153

[Term]
id: CHEBI:23092
name: chemosterilant
def: "A substance intended to sterilize any organism." []
synonym: "chemosterilants" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:24527
name: herbicide
def: "A substance used to destroy plant pests." []
synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI:]
synonym: "Herbizid" RELATED [ChEBI:]
synonym: "herbicides" RELATED [ChEBI:]
synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI:]
synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:23582
name: defoliant
is_a: CHEBI:24527

[Term]
id: CHEBI:60575
name: phenoxy herbicide
def: "Any member of the class of herbicides whose members contain a phenoxy or substituted phenoxy group." []
synonym: "phenoxy herbicides" RELATED [ChEBI:]
is_a: CHEBI:24527

[Term]
id: CHEBI:60576
name: phenoxyacetic herbicide
def: "Phenoxy herbicides whose members contain a (substituted) phenoxyacetic acid substructure, including salts and esters of (substituted) phenoxyacetic acid." []
synonym: "phenoxyacetic herbicides" RELATED [ChEBI:]
is_a: CHEBI:60575

[Term]
id: CHEBI:24852
name: insecticide
def: "A substance used to destroy pests of the class Insecta." []
synonym: "insecticides" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:22917
name: phytogenic insecticide
def: "An insecticide compound naturally occurring in plants." []
synonym: "botanical insecticides" RELATED [ChEBI:]
synonym: "phytogenic insecticides" RELATED [ChEBI:]
synonym: "botanical insecticide" RELATED [ChEBI:]
is_a: CHEBI:24852

[Term]
id: CHEBI:25540
name: nicotinoid insectides
is_a: CHEBI:24852

[Term]
id: CHEBI:25498
name: neonicotinamides
is_a: CHEBI:25540

[Term]
id: CHEBI:38060
name: triazine insecticide
is_a: CHEBI:24852

[Term]
id: CHEBI:38577
name: triazole insecticide
is_a: CHEBI:24852

[Term]
id: CHEBI:38706
name: pediculicide
def: "Substance used to treat lice (genus Pediculus) infestation." []
synonym: "pediculicides" RELATED [ChEBI:]
is_a: CHEBI:24852

[Term]
id: CHEBI:39277
name: fumigant insecticide
is_a: CHEBI:39276
is_a: CHEBI:24852

[Term]
id: CHEBI:39415
name: dinitrophenol insecticide
synonym: "dinitrophenol insecticides" RELATED [ChEBI:]
is_a: CHEBI:24852

[Term]
id: CHEBI:25491
name: nematicide
def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." []
synonym: "nematicides" RELATED [ChEBI:]
synonym: "nematocide" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:35444
name: antinematodal drug
def: "A substance used in the treatment or control of nematode infestations." []
synonym: "antinematodal agent" RELATED [ChEBI:]
synonym: "antinematodal drugs" RELATED [ChEBI:]
synonym: "antinematodals" RELATED [ChEBI:]
is_a: CHEBI:35443
is_a: CHEBI:25491

[Term]
id: CHEBI:25943
name: pesticide synergist
def: "A substance that increases the efficacy of a pesticide." []
synonym: "pesticide synergists" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33288
name: rodenticide
def: "A substance used to destroy rodent pests." []
synonym: "rodenticides" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33289
name: avicide
def: "A substance used to destroy bird pests (class Aves)." []
synonym: "avicides" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33904
name: molluscicide
def: "A substance used to destroy pests of the phylum Mollusca." []
synonym: "molluscicides" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:22583
name: antifeedant
def: "A substance that prevents pests from feeding." []
synonym: "antifeedants" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:39276
name: fumigant
def: "A volatile or volatilizable chemical compound utilized for control of pests in buildings, soil, grain, as well as during processing of goods to be imported or exported to prevent transfer of exotic organisms." []
synonym: "fumigant pesticide" RELATED [ChEBI:]
synonym: "fumigants" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:51076
name: antifouling biocide
def: "A compound that inhibits the growth of marine organisms." []
synonym: "Marine pesticide" RELATED [ChEBI:]
synonym: "Antifouling agent" RELATED [ChEBI:]
synonym: "Antifoulant" RELATED [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:27780
name: detergent
alt_id: CHEBI:23648
alt_id: CHEBI:4456
def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." []
synonym: "detergent" EXACT IUPAC_NAME [IUPAC:]
synonym: "Detergents" RELATED [KEGG COMPOUND:]
is_a: CHEBI:33232
is_a: CHEBI:35195

[Term]
id: CHEBI:33286
name: agrochemical
def: "An agrochemical is a substance that is used in agriculture or horticulture." []
synonym: "agrichemical" RELATED [ChEBI:]
synonym: "agrochemicals" RELATED [ChEBI:]
synonym: "agrichemicals" RELATED [ChEBI:]
synonym: "agricultural chemicals" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:33287
name: fertilizer
def: "A fertilizer is any substance that is added to soil or water to assist the growth of plants." []
synonym: "fertiliser" RELATED [ChEBI:]
synonym: "fertilizers" RELATED [ChEBI:]
is_a: CHEBI:33286

[Term]
id: CHEBI:33292
name: fuel
def: "An energy-rich substance that can be transformed with release of usable energy." []
is_a: CHEBI:33232

[Term]
id: CHEBI:35230
name: fossil fuel
def: "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth." []
synonym: "fossil fuel" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33292

[Term]
id: CHEBI:35231
name: nuclear fuel
def: "Material containing fissile nuclides, which when placed in a reactor, enables a chain reaction to be achieved." []
synonym: "nuclear fuel" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33292

[Term]
id: CHEBI:52217
name: pharmaceutical
alt_id: CHEBI:33294
alt_id: CHEBI:33293
def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." []
synonym: "pharmaceuticals" RELATED [ChEBI:]
synonym: "farmaco" RELATED [ChEBI:]
synonym: "medicament" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:60809
name: adjuvant
def: "Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself." []
synonym: "adjuvants" RELATED [ChEBI:]
is_a: CHEBI:52217

[Term]
id: CHEBI:60807
name: anaesthesia adjuvant
def: "Any substance that possesses little anaesthetic effect by itself, but which enhances or potentiates the anaesthetic action of other drugs when given at the same time." []
synonym: "anaesthesia adjuvants" RELATED [ChEBI:]
synonym: "anaesthestic adjuvants" RELATED [ChEBI:]
synonym: "anaesthestic adjuvant" RELATED [ChEBI:]
is_a: CHEBI:60809

[Term]
id: CHEBI:23888
name: drug
def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." []
synonym: "drugs" RELATED [ChEBI:]
synonym: "medicine" RELATED [ChEBI:]
is_a: CHEBI:52217

[Term]
id: CHEBI:35441
name: antiinfective drug
def: "A substance used in the prophylaxis or therapy of infectious diseases." []
synonym: "antiinfective agent" RELATED [ChEBI:]
synonym: "antiinfective agents" RELATED [ChEBI:]
synonym: "anti-infective agents" RELATED [ChEBI:]
synonym: "anti-infective drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35442
name: antiparasitic drug
def: "A drug used to treat or prevent parasitic infections." []
synonym: "parasiticides" RELATED [ChEBI:]
synonym: "antiparasitics" RELATED [ChEBI:]
synonym: "antiparasitic drugs" RELATED [ChEBI:]
is_a: CHEBI:35441

[Term]
id: CHEBI:35443
name: anthelminthic drug
def: "Substance intended to kill parasitic worms (helminths)." []
synonym: "anthelmintic" RELATED [IUPAC:]
synonym: "antihelmintico" RELATED [ChEBI:]
synonym: "anthelmintics" RELATED [ChEBI:]
synonym: "antihelminth" RELATED [ChEBI:]
synonym: "anthelminthic" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35442

[Term]
id: CHEBI:35684
name: antiplatyhelmintic drug
def: "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals." []
synonym: "antiplatyhelmintic drugs" RELATED [ChEBI:]
synonym: "antiplatyhelmintic agent" RELATED [ChEBI:]
is_a: CHEBI:35443

[Term]
id: CHEBI:38941
name: schistosomicide drug
def: "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma." []
synonym: "schistosomicide drugs" RELATED [ChEBI:]
synonym: "antischistosomal drug" RELATED [ChEBI:]
synonym: "antischistosoma" RELATED [ChEBI:]
synonym: "schistosomicides" RELATED [ChEBI:]
is_a: CHEBI:35684

[Term]
id: CHEBI:35820
name: antiprotozoal drug
def: "A drug used to treat or prevent protozoal infections." []
synonym: "antiprotozoal drugs" RELATED [ChEBI:]
synonym: "antiprotozoal agent" RELATED [ChEBI:]
is_a: CHEBI:35442

[Term]
id: CHEBI:35818
name: coccidiostat
def: "An agent useful in the treatment or prevention of coccidiosis in man or animals." []
synonym: "anticoccidial agent" RELATED [ChEBI:]
synonym: "coccidiostats" RELATED [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:36335
name: trypanocidal drug
def: "A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatina." []
synonym: "trypanocidal drugs" RELATED [ChEBI:]
synonym: "trypanocide" RELATED [ChEBI:]
synonym: "trypanosomicidal agents" RELATED [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:38068
name: antimalarial
def: "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human." []
synonym: "antimalarials" RELATED [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:50685
name: antitrichomonal drug
def: "A drug used to treat trichomonas infections." []
synonym: "antitrichomonal agent" RELATED [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:38956
name: ectoparasiticide
synonym: "ectoparasiticides" RELATED [ChEBI:]
is_a: CHEBI:35442

[Term]
id: CHEBI:48218
name: antiseptic drug
is_a: CHEBI:35441

[Term]
id: CHEBI:35470
name: central nervous system drug
def: "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system." []
synonym: "CNS agent" RELATED [ChEBI:]
synonym: "central nervous system agents" RELATED [ChEBI:]
synonym: "CNS drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35337
name: central nervous system stimulant
synonym: "analeptics" RELATED [ChEBI:]
synonym: "CNS stimulant" RELATED [ChEBI:]
synonym: "analeptic agent" RELATED [ChEBI:]
synonym: "central nervous system stimulant" EXACT [ChEBI:]
synonym: "central stimulant" RELATED [ChEBI:]
synonym: "analeptic" RELATED [ChEBI:]
synonym: "analeptic drug" RELATED [ChEBI:]
is_a: CHEBI:35470

[Term]
id: CHEBI:35471
name: psychotropic drug
def: "A loosely defined grouping of drugs that have effects on psychological function." []
synonym: "psychotropic drugs" RELATED [ChEBI:]
synonym: "psychoactive agent" RELATED [ChEBI:]
synonym: "psychopharmaceuticals" RELATED [ChEBI:]
synonym: "psychoactive drugs" RELATED [ChEBI:]
is_a: CHEBI:35470

[Term]
id: CHEBI:35469
name: antidepressant
def: "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions." []
synonym: "thymoleptics" RELATED [ChEBI:]
synonym: "thymoleptic drugs" RELATED [ChEBI:]
synonym: "thymoanaleptics" RELATED [ChEBI:]
synonym: "antidepressants" RELATED [ChEBI:]
synonym: "antidepressant drugs" RELATED [ChEBI:]
is_a: CHEBI:35471

[Term]
id: CHEBI:35473
name: tranquilizing drug
def: "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour." []
synonym: "tranquilising drug" RELATED [ChEBI:]
synonym: "tranquillising agent" RELATED [ChEBI:]
synonym: "tranquilizing drugs" RELATED [ChEBI:]
synonym: "tranquillizing agents" RELATED [ChEBI:]
synonym: "ataractics" RELATED [ChEBI:]
is_a: CHEBI:35471
is_a: CHEBI:35488

[Term]
id: CHEBI:35474
name: anxiolytic drug
def: "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions." []
synonym: "anxiolytic agents" RELATED [ChEBI:]
synonym: "anti-anxiety agents" RELATED [ChEBI:]
synonym: "minor tranquilisers" RELATED [ChEBI:]
synonym: "minor tranquilizing agents" RELATED [ChEBI:]
synonym: "anti-anxiety drugs" RELATED [ChEBI:]
synonym: "anxiolytics" RELATED [ChEBI:]
synonym: "minor tranquilizers" RELATED [ChEBI:]
is_a: CHEBI:35473

[Term]
id: CHEBI:35476
name: antipsychotic drug
def: "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect." []
synonym: "neuroleptic" RELATED [ChEBI:]
synonym: "grosser Tranquilizer" RELATED [ChEBI:]
synonym: "antipsychotics" RELATED [ChEBI:]
synonym: "antipsychotic drugs" RELATED [ChEBI:]
synonym: "antipsychotiques" RELATED [ChEBI:]
synonym: "Neuroleptikum" RELATED [ChEBI:]
synonym: "major tranquilizing agents" RELATED [ChEBI:]
synonym: "neuroleptic agents" RELATED [ChEBI:]
synonym: "neuroleptique" RELATED [ChEBI:]
synonym: "major tranquilizers" RELATED [ChEBI:]
synonym: "neuroleptics" RELATED [ChEBI:]
synonym: "antipsychotic agents" RELATED [ChEBI:]
synonym: "neuroleptiques" RELATED [ChEBI:]
is_a: CHEBI:35473

[Term]
id: CHEBI:37930
name: phenothiazine antipsychotic drug
synonym: "phenothiazine antipsychotics" RELATED [ChEBI:]
synonym: "phenothiazine antipsychotic drugs" RELATED [ChEBI:]
synonym: "phenothiazine neuroleptics" RELATED [ChEBI:]
is_a: CHEBI:35476

[Term]
id: CHEBI:35477
name: antimanic drug
def: "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders." []
synonym: "antimanic drugs" RELATED [ChEBI:]
synonym: "antimanics" RELATED [ChEBI:]
synonym: "antimanic agent" RELATED [ChEBI:]
is_a: CHEBI:35473

[Term]
id: CHEBI:35499
name: hallucinogen
def: "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking." []
synonym: "hallucinogenic agents" RELATED [ChEBI:]
synonym: "psychedelics" RELATED [ChEBI:]
synonym: "hallucinogens" RELATED [ChEBI:]
synonym: "psychedelic agents" RELATED [ChEBI:]
synonym: "hallucinogenic drugs" RELATED [ChEBI:]
is_a: CHEBI:35471

[Term]
id: CHEBI:35488
name: central nervous system depressant
def: "A loosely defined group of drugs that tend to reduce the activity of the central nervous system." []
synonym: "CNS depressants" RELATED [ChEBI:]
synonym: "central nervous system depressants" RELATED [ChEBI:]
is_a: CHEBI:35470

[Term]
id: CHEBI:35623
name: anticonvulsant
def: "A drug used to prevent seizures or reduce their severity." []
synonym: "antiepileptics" RELATED [ChEBI:]
synonym: "Antiepileptika" RELATED [ChEBI:]
synonym: "antiepileptique" RELATED [ChEBI:]
synonym: "Antikonvulsiva" RELATED [ChEBI:]
synonym: "anticonvulsive agent" RELATED [ChEBI:]
synonym: "antiepileptiques" RELATED [ChEBI:]
synonym: "anticonvulsants" RELATED [ChEBI:]
synonym: "antiepileptic" RELATED [ChEBI:]
synonym: "Antiepileptikum" RELATED [ChEBI:]
synonym: "Antikonvulsivum" RELATED [ChEBI:]
is_a: CHEBI:35488

[Term]
id: CHEBI:35717
name: sedative drug
def: "A drug used to induce drowsiness or sleep or to reduce psychological excitement or anxiety." []
synonym: "hypnotics" RELATED [ChEBI:]
synonym: "sedatives and hypnotics" RELATED [ChEBI:]
synonym: "sedatives" RELATED [ChEBI:]
synonym: "hypnotics and sedatives" RELATED [ChEBI:]
is_a: CHEBI:35488

[Term]
id: CHEBI:35472
name: anti-inflammatory drug
def: "A substance that reduces or suppresses inflammation." []
synonym: "anti-inflammatory drugs" RELATED [ChEBI:]
synonym: "anti-inflammatory agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35475
name: non-steroidal anti-inflammatory drug
def: "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins." []
synonym: "NSAID" RELATED [ChEBI:]
synonym: "non-steroidal anti-inflammatory agent" RELATED [ChEBI:]
synonym: "NSAIDs" RELATED [ChEBI:]
synonym: "non-steroidal anti-inflammatory drugs" RELATED [ChEBI:]
is_a: CHEBI:35472
is_a: CHEBI:35842

[Term]
id: CHEBI:35493
name: antipyretic
def: "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever." []
is_a: CHEBI:23888

[Term]
id: CHEBI:35498
name: diuretic
def: "An agent that promotes the excretion of urine through its effects on kidney function." []
synonym: "diuretics" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50504
name: osmotic diuretic
def: "Compound that increase urine volume by increasing the amount of osmotically active solute in the urine. It also increases the osmolarity of plasma." []
is_a: CHEBI:35498

[Term]
id: CHEBI:35523
name: bronchodilator agent
def: "An agent that causes an increase in the expansion of a bronchus or bronchial tubes." []
synonym: "bronchodilator agents" RELATED [ChEBI:]
synonym: "bronchodilator" RELATED [ChEBI:]
synonym: "broncholytic agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35526
name: hypoglycemic drug
def: "A drug which lowers the blood glucose level." []
synonym: "antidiabetic" RELATED [ChEBI:]
synonym: "hypoglycemic agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50864
name: insulin-sensitizing drug
def: "An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma)." []
synonym: "glitazonas" RELATED [ChEBI:]
synonym: "proliferator activated receptor gamma agonists" RELATED [ChEBI:]
synonym: "glitazone drug" RELATED [ChEBI:]
synonym: "insulin-sensitizing agent" RELATED [ChEBI:]
synonym: "insulin-sensitising drug" RELATED [ChEBI:]
synonym: "glitazones" RELATED [ChEBI:]
synonym: "PPAR-gamma agonists" RELATED [ChEBI:]
synonym: "tiazolidinedionas" RELATED [ChEBI:]
synonym: "insulin sensitizers" RELATED [ChEBI:]
synonym: "thiazolidinediones" RELATED [ChEBI:]
synonym: "proliferator activated receptor gamma agonist" RELATED [ChEBI:]
synonym: "PPAR-gamma agonist" RELATED [ChEBI:]
synonym: "insulin sensitisers" RELATED [ChEBI:]
is_a: CHEBI:35526

[Term]
id: CHEBI:35554
name: cardiovascular drug
def: "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume." []
synonym: "cardiovascular agent" RELATED [ChEBI:]
synonym: "cardiovascular drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:38070
name: anti-arrhythmia drug
def: "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres." []
is_a: CHEBI:35554

[Term]
id: CHEBI:38147
name: cardiotonic drug
def: "A drug that has a strengthening effect on the heart or that can increase cardiac output." []
synonym: "cardiotonic drugs" RELATED [ChEBI:]
is_a: CHEBI:35554

[Term]
id: CHEBI:50855
name: antiatherogenic agent
is_a: CHEBI:35554

[Term]
id: CHEBI:50514
name: vasoconstrictor agent
def: "Drug used to cause constriction of the blood vessels." []
is_a: CHEBI:35554

[Term]
id: CHEBI:35620
name: vasodilator agent
def: "A drug used to cause dilation of the blood vessels." []
synonym: "vasodilator agents" RELATED [ChEBI:]
synonym: "vasodilator" RELATED [ChEBI:]
is_a: CHEBI:35554

[Term]
id: CHEBI:51577
name: partial prostacyclin agonist
def: "A compound which binds and activates the prostacyclin receptor IP1, but has only partial efficacy at the receptor relative to a full agonist." []
is_a: CHEBI:50427
is_a: CHEBI:35620

[Term]
id: CHEBI:35610
name: antineoplastic agent
def: "A substance that inhibits or prevents the proliferation of neoplasms." []
synonym: "antineoplastic agents" RELATED [ChEBI:]
synonym: "antineoplastic" RELATED [ChEBI:]
synonym: "cytostatic" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35674
name: antihypertensive drug
def: "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism." []
synonym: "antihypertensive" RELATED [ChEBI:]
synonym: "antihypertensive agent" RELATED [ChEBI:]
synonym: "antihypertensive drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35679
name: antilipemic drug
def: "A substance used to treat hyperlipidemia (an excess of lipids in the blood)." []
synonym: "hypolipidemic agent" RELATED [ChEBI:]
synonym: "antihyperlipemic" RELATED [ChEBI:]
synonym: "antilipemic" RELATED [ChEBI:]
synonym: "antilipemic drugs" RELATED [ChEBI:]
synonym: "antihyperlipidemic" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35821
name: anticholesteremic drug
def: "A substance used to lower plasma cholesterol levels." []
synonym: "anticholesteremic agent" RELATED [ChEBI:]
synonym: "cholesterol inhibitor" RELATED [ChEBI:]
synonym: "anticholesteremic drugs" RELATED [ChEBI:]
synonym: "anticholesteremic" RELATED [ChEBI:]
synonym: "hypocholesteremic agent" RELATED [ChEBI:]
is_a: CHEBI:35679

[Term]
id: CHEBI:35842
name: antirheumatic drug
def: "A drug used to treat rheumatoid arthritis." []
synonym: "antirheumatic drugs" RELATED [ChEBI:]
synonym: "anti-rheumatic drugs" RELATED [ChEBI:]
synonym: "antirheumatic agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35845
name: gout suppressant
def: "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout." []
synonym: "gout suppressants" RELATED [ChEBI:]
is_a: CHEBI:35842

[Term]
id: CHEBI:35841
name: uricosuric drug
def: "A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma." []
synonym: "uricosuric drugs" RELATED [ChEBI:]
synonym: "uricosuric agent" RELATED [ChEBI:]
is_a: CHEBI:35846
is_a: CHEBI:35845

[Term]
id: CHEBI:35846
name: renal agent
def: "A drug used for its effect on the kidneys' regulation of body fluid composition and volume." []
synonym: "renal agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:36063
name: oxytocic
def: "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients)." []
synonym: "uterine stimulants" RELATED [ChEBI:]
synonym: "oxytocic agents" RELATED [ChEBI:]
synonym: "oxytocic drugs" RELATED [ChEBI:]
synonym: "oxytocic" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:36710
name: interferon inducer
def: "An agent that promotes the production and release of interferons." []
synonym: "interferon inducers" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:38867
name: anaesthetic
def: "Substance which produces loss of feeling or sensation." []
synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anaesthetikum" RELATED [ChEBI:]
synonym: "anesthetic agent" RELATED [ChEBI:]
synonym: "anesthetics" RELATED [ChEBI:]
synonym: "anaesthetics" RELATED [ChEBI:]
synonym: "Anaesthetika" RELATED [ChEBI:]
synonym: "anesthetic drug" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:38869
name: general anaesthetic
def: "Substance that produces loss of consciousness." []
synonym: "Allgemeinanaesthetikum" RELATED [ChEBI:]
synonym: "general anaesthetics" RELATED [ChEBI:]
synonym: "Allgemeinanaesthetika" RELATED [ChEBI:]
synonym: "general anesthetics" RELATED [ChEBI:]
synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38867

[Term]
id: CHEBI:38870
name: inhalation anaesthetic
synonym: "Inhalationsanaesthetikum" RELATED [ChEBI:]
synonym: "anesthetic gases" RELATED [ChEBI:]
synonym: "Inhalationsanaesthetika" RELATED [ChEBI:]
synonym: "Inhalationsnarkotikum" RELATED [ChEBI:]
synonym: "Inhalationsnarkotika" RELATED [ChEBI:]
synonym: "inhalation anesthetics" RELATED [ChEBI:]
is_a: CHEBI:38869

[Term]
id: CHEBI:38877
name: intravenous anaesthetic
synonym: "i.v.-Anaesthetikum" RELATED [ChEBI:]
synonym: "i.v.-Anaesthetika" RELATED [ChEBI:]
synonym: "intravenous anesthetics" RELATED [ChEBI:]
is_a: CHEBI:38869

[Term]
id: CHEBI:36333
name: local anaesthetic
def: "Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block." []
synonym: "Lokalanaesthetikum" RELATED [ChEBI:]
synonym: "local anesthetics" RELATED [ChEBI:]
synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC:]
synonym: "local anaesthetics" RELATED [ChEBI:]
synonym: "anesthesique local" RELATED [ChEBI:]
is_a: CHEBI:38867

[Term]
id: CHEBI:48425
name: topical anaesthetic
def: "A local anesthetic that is used to numb the surface of a body part." []
synonym: "topical anesthetic" RELATED [ChEBI:]
synonym: "topical anaesthetics" RELATED [ChEBI:]
is_a: CHEBI:36333

[Term]
id: CHEBI:39456
name: antiglaucoma drug
def: "Any drug which can be used to prevent or alleviate glaucoma, a disease in which the optic nerve is damaged, resulting in progressive, irreversible loss of vision. It is often, though not always, associated with increased pressure of the fluid in the eye." []
synonym: "antiglaucoma drugs" RELATED [ChEBI:]
synonym: "antiglaucoma agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:47868
name: photosensitizing agent
def: "A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells." []
synonym: "photosensitising agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48407
name: antiparkinson drug
def: "A drug used in the treatment of Parkinson's disease." []
synonym: "antiparkinson agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48422
name: angiogenesis inhibitor
def: "An agent and endogenous substances that antagonize or inhibit the development of new blood vessels." []
synonym: "angiogenesis antagonist" RELATED [ChEBI:]
synonym: "angiostatic agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48525
name: calcimimetic
def: "A drug that it mimics the action of calcium on tissues." []
synonym: "calcimimetics" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48676
name: fibrin modulating drug
def: "A drug that affects the function of fibrin in blood coagulation." []
synonym: "fibrin modulating agent" RELATED [ChEBI:]
synonym: "fibrin modulating drugs" RELATED [ChEBI:]
synonym: "fibrin modulating agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48675
name: antifibrinolytic drug
def: "A drug that prevent fibrinolysis or lysis of a blood clot or thrombus." []
synonym: "antifibrinolytic drugs" RELATED [ChEBI:]
synonym: "antifibrinolytic agent" RELATED [ChEBI:]
synonym: "antifibrinolytic agents" RELATED [ChEBI:]
is_a: CHEBI:48676

[Term]
id: CHEBI:49110
name: peripheral nervous system drug
def: "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system." []
synonym: "peripheral nervous system agent" RELATED [ChEBI:]
synonym: "peripheral nervous system drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:49167
name: anti-asthmatic drug
def: "A drug used to treat asthma." []
synonym: "anti-asthmatic drugs" RELATED [ChEBI:]
synonym: "anti-asthmatic agent" RELATED [ChEBI:]
synonym: "anti-asthmatic agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:49201
name: anti-ulcer drug
def: "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract." []
synonym: "anti-ulcer agent" RELATED [ChEBI:]
synonym: "anti-ulcer drugs" RELATED [ChEBI:]
synonym: "anti-ulcer agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50141
name: bronchoconstrictor agent
def: "A drug which causes a narrowing of the lumen of a bronchus or bronchiole." []
synonym: "bronchoconstrictor drug" RELATED [ChEBI:]
synonym: "bronchoconstrictor agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50177
name: dermatologic drug
def: "A drug used to treat or prevent skin disorders or for the routine care of skin." []
synonym: "dermatologic agent" RELATED [ChEBI:]
synonym: "dermatologic drugs" RELATED [ChEBI:]
synonym: "dermatological agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50176
name: keratolytic drug
is_a: CHEBI:50177

[Term]
id: CHEBI:50748
name: antipsoriatic
def: "A drug used to treat psoriasis." []
synonym: "antipsoriatic agent" RELATED [ChEBI:]
synonym: "antipsoriatic drug" RELATED [ChEBI:]
is_a: CHEBI:50177

[Term]
id: CHEBI:59010
name: antiseborrheic
def: "A drug or agent applied to the skin to control seborrhea or seborrheic dermatitis." []
synonym: "antiseborrheic drug" RELATED [ChEBI:]
synonym: "antiseborrheic agents" RELATED [ChEBI:]
synonym: "antiseborrheics" RELATED [ChEBI:]
synonym: "antiseborrheic agent" RELATED [ChEBI:]
is_a: CHEBI:50177

[Term]
id: CHEBI:59683
name: antipruritic drug
def: "A drug, usually applied topically, that relieves pruritus (itching)." []
synonym: "anti-itching drugs" RELATED [ChEBI:]
synonym: "anti-itching drug" RELATED [ChEBI:]
synonym: "antipruritic drugs" RELATED [ChEBI:]
is_a: CHEBI:50177

[Term]
id: CHEBI:50248
name: hematologic agent
def: "Drug that acts on blood and blood-forming organs and those that affect the hemostatic system." []
synonym: "hematologic agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50249
name: anticoagulant
def: "An agent that prevents blood clotting." []
synonym: "anticoagulants" RELATED [ChEBI:]
synonym: "anticoagulante" RELATED [ChEBI:]
is_a: CHEBI:50248

[Term]
id: CHEBI:50427
name: platelet aggregation inhibitor
def: "A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system." []
synonym: "platelet aggregation inhibitors" RELATED [ChEBI:]
is_a: CHEBI:50248

[Term]
id: CHEBI:50267
name: protective agent
def: "Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent." []
synonym: "Protective Agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50247
name: antidote
def: "Agent counteracting or neutralizing the action of poisons." []
synonym: "antidotes" RELATED [ChEBI:]
is_a: CHEBI:50267

[Term]
id: CHEBI:50503
name: laxative
def: "An agent that produces a soft formed stool, and relax and loosen the bowels, typically used over a protracted period, to relieve constipation." []
synonym: "laxatives" RELATED [ChEBI:]
synonym: "laxante" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50513
name: mydriatic agent
def: "Agent that dilates the pupil. Used in eye diseases and to facilitate eye examination. It may be either a sympathomimetic or parasympatholytic. The latter cause cycloplegia or paralysis of accommodation at high doses and may precipitate glaucoma." []
synonym: "mydriatics" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50646
name: bone density conservation agent
def: "An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat metabolic bone diseases." []
is_a: CHEBI:23888

[Term]
id: CHEBI:50689
name: reproductive control drug
def: "A substance used either in the prevention or facilitation of pregnancy." []
synonym: "reproductive control agent" RELATED [ChEBI:]
synonym: "reproductive control drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50691
name: abortifacient
def: "A chemical substance that interrupts pregnancy after implantation." []
synonym: "abortifacient agent" RELATED [ChEBI:]
synonym: "abortifacient drug" RELATED [ChEBI:]
is_a: CHEBI:50689

[Term]
id: CHEBI:49323
name: contraceptive drug
def: "A chemical substance that prevents or reduces the probability of conception." []
synonym: "contraceptive agent" RELATED [ChEBI:]
synonym: "contraceptive drugs" RELATED [ChEBI:]
is_a: CHEBI:50689

[Term]
id: CHEBI:49324
name: female contraceptive drug
def: "A chemical substance or agent with contraceptive activity in females." []
synonym: "female contraceptive agent" RELATED [ChEBI:]
synonym: "female contraceptive drugs" RELATED [ChEBI:]
is_a: CHEBI:49323

[Term]
id: CHEBI:49325
name: oral contraceptive
def: "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy." []
synonym: "oral contraceptives" RELATED [ChEBI:]
is_a: CHEBI:49324

[Term]
id: CHEBI:49326
name: synthetic oral contraceptive
def: "An oral contraceptive which owes its effectiveness to synthetic preparation." []
synonym: "synthetic oral contraceptives" RELATED [ChEBI:]
is_a: CHEBI:49325

[Term]
id: CHEBI:50733
name: nutraceutical
def: "A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance." []
synonym: "Nutritional supplement" RELATED [ChEBI:]
synonym: "Food Supplementation" RELATED [ChEBI:]
synonym: "Dietary Supplement" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50739
name: estrogen receptor modulator
def: "A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure." []
is_a: CHEBI:23888

[Term]
id: CHEBI:50751
name: anti-estrogen
def: "A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present." []
synonym: "anti-estrogenic agent" RELATED [ChEBI:]
synonym: "anti-estrogenic drug" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50780
name: appetite regulator
is_a: CHEBI:23888

[Term]
id: CHEBI:50507
name: appetite depressant
def: "Agent that is used to decrease appetite." []
is_a: CHEBI:50780

[Term]
id: CHEBI:50779
name: appetite enhancer
def: "A drug which increases appetite." []
synonym: "appetite stimulant" RELATED [ChEBI:]
synonym: "appetite enhancing drug" RELATED [ChEBI:]
is_a: CHEBI:50780

[Term]
id: CHEBI:50857
name: anti-allergic drug
def: "A drug used to treat allergic reactions." []
synonym: "anti-allergic drugs" RELATED [ChEBI:]
synonym: "anti-allergic agents" RELATED [ChEBI:]
synonym: "anti-allergic agent" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50919
name: antiemetic
def: "A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centers (the vomiting center and the chemoreceptive trigger zone) or affect the peripheral receptors." []
synonym: "antiemetics" RELATED [ChEBI:]
synonym: "antiemetico" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50926
name: angiogenesis modulating agent
def: "An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents." []
is_a: CHEBI:23888

[Term]
id: CHEBI:50927
name: angiogenesis inducing agent
def: "An agent that induces or stimulates the physiologic angiogenesis process." []
is_a: CHEBI:50926

[Term]
id: CHEBI:51061
name: hormone receptor modulator
is_a: CHEBI:23888

[Term]
id: CHEBI:51177
name: antitussive
def: "An agents that suppresses cough." []
is_a: CHEBI:23888

[Term]
id: CHEBI:51372
name: neuromuscular agent
def: "A drug used for its actions on skeletal muscle." []
is_a: CHEBI:23888

[Term]
id: CHEBI:51371
name: muscle relaxant
def: "A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis." []
synonym: "muscle relaxants" RELATED [ChEBI:]
is_a: CHEBI:51372

[Term]
id: CHEBI:53784
name: antispasmodic drug
def: "A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder." []
synonym: "antispasmodics" RELATED [ChEBI:]
is_a: CHEBI:51371

[Term]
id: CHEBI:52726
name: proteasome inhibitor
def: "A drug that blocks the action of proteasomes, cellular complexes that break down proteins." []
synonym: "proteasome inhibitors" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:55324
name: gastrointestinal drug
def: "A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion." []
synonym: "gastrointestinal agents" RELATED [ChEBI:]
synonym: "gastrointestinal agent" RELATED [ChEBI:]
synonym: "gastrointestinal drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:55323
name: antidiarrhoeal drug
def: "Any drug found useful in the symptomatic treatment of diarrhoea." []
synonym: "antidiarrhoeal agent" RELATED [ChEBI:]
synonym: "antidiarrheal drugs" RELATED [ChEBI:]
synonym: "antidiarrheal agent" RELATED [ChEBI:]
synonym: "antidiarrhoeal agents" RELATED [ChEBI:]
synonym: "antidiarrheals" RELATED [ChEBI:]
synonym: "antidiarrhoeal" RELATED [ChEBI:]
synonym: "antidiarrhoeals" RELATED [ChEBI:]
synonym: "antiperistaltic drug" RELATED [ChEBI:]
synonym: "antidiarrheal" RELATED [ChEBI:]
synonym: "antidiarrhoeal drugs" RELATED [ChEBI:]
synonym: "antidiarrheal agents" RELATED [ChEBI:]
synonym: "antiperistaltic drugs" RELATED [ChEBI:]
synonym: "antiperistaltic agents" RELATED [ChEBI:]
synonym: "antidiarrheal drug" RELATED [ChEBI:]
synonym: "antiperistaltic" RELATED [ChEBI:]
synonym: "antiperistaltics" RELATED [ChEBI:]
synonym: "antiperistaltic agent" RELATED [ChEBI:]
is_a: CHEBI:55324

[Term]
id: CHEBI:59844
name: antihyperplasia drug
def: "A drug used for the treatment of hyperplasia (increaced cell production within an organ or tissue)." []
synonym: "antihypergenesis drugs" RELATED [ChEBI:]
synonym: "antihypergenesis drug" RELATED [ChEBI:]
synonym: "antihyperplastic" RELATED [ChEBI:]
synonym: "antihyperplasia drugs" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:59864
name: depigmentation drug
def: "Any drug used to depigment skin, normally by decreasing the excretion of melanin from melanocytes." []
synonym: "depigmentation drugs" RELATED [ChEBI:]
synonym: "depigmentation agent" RELATED [ChEBI:]
synonym: "depigmentors" RELATED [ChEBI:]
synonym: "depigmentation agents" RELATED [ChEBI:]
synonym: "depigmentor" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:61026
name: bile therapy drug
def: "A drug used in the treatment of bile or liver disorders." []
synonym: "bile therapy agent" RELATED [ChEBI:]
synonym: "bile therapy drugs" RELATED [ChEBI:]
synonym: "bile therapy agents" RELATED [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35232
name: radiopharmaceutical
is_a: CHEBI:52217

[Term]
id: CHEBI:38849
name: blood substitute
def: "A substance that can carry oxygen to and carbon dioxide away from the tissues when introduced into the blood stream. Blood substitutes are used to replace hemoglobin in severe hemorrhage and also to perfuse isolated organs." []
synonym: "artificial blood" RELATED [ChEBI:]
synonym: "oxygen carrier" RELATED [ChEBI:]
synonym: "blood substitutes" RELATED [ChEBI:]
is_a: CHEBI:52217

[Term]
id: CHEBI:50266
name: prodrug
def: "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug." []
synonym: "Prodrugs" RELATED [ChEBI:]
is_a: CHEBI:52217

[Term]
id: CHEBI:33295
name: diagnostic agent
def: "A substance administered to aid diagnosis of a disease." []
synonym: "diagnostic aid" RELATED [ChEBI:]
is_a: CHEBI:52217

[Term]
id: CHEBI:37334
name: diagnostic imaging agent
def: "A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease." []
is_a: CHEBI:33295

[Term]
id: CHEBI:37335
name: MRI contrast agent
is_a: CHEBI:37334

[Term]
id: CHEBI:37336
name: radioactive imaging agent
is_a: CHEBI:37334

[Term]
id: CHEBI:37337
name: ultrasound contrast agent
is_a: CHEBI:37334

[Term]
id: CHEBI:37338
name: radioopaque medium
def: "A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays." []
synonym: "radiopaque media" RELATED [ChEBI:]
synonym: "radioopaque media" RELATED [ChEBI:]
synonym: "radiopaque medium" RELATED [ChEBI:]
synonym: "contrast media" RELATED [ChEBI:]
is_a: CHEBI:37334

[Term]
id: CHEBI:35617
name: flavouring agent
def: "Substance added to foods and medicine to improve the quality of taste." []
synonym: "flavouring agents" RELATED [ChEBI:]
synonym: "food additive" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:50505
name: sweetening agent
def: "Substance that sweeten food, beverages, medications, etc." []
is_a: CHEBI:35617

[Term]
id: CHEBI:37958
name: dye
synonym: "colorantes" RELATED [ChEBI:]
synonym: "teinture" RELATED [ChEBI:]
synonym: "teintures" RELATED [ChEBI:]
synonym: "Farbstoffe" RELATED [ChEBI:]
synonym: "dyes" RELATED [ChEBI:]
synonym: "colorante" RELATED [ChEBI:]
synonym: "Farbstoff" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:51121
name: fluorescent dye
synonym: "fluorescent dyes" RELATED [ChEBI:]
is_a: CHEBI:37958

[Term]
id: CHEBI:51217
name: fluorochrome
def: "A fluorescent dye used to stain biological specimens." []
synonym: "fluorochromes" RELATED [ChEBI:]
is_a: CHEBI:51121

[Term]
id: CHEBI:52271
name: squaraine dye
def: "An organic dye characterized by an aromatic four-membered ring system derived from squaric acid." []
is_a: CHEBI:51121

[Term]
id: CHEBI:46787
name: solvent
def: "A liquid that can dissolve other substances (solutes) without any change in their chemical composition." []
synonym: "solvant" RELATED [ChEBI:]
synonym: "solvents" RELATED [ChEBI:]
synonym: "Loesungsmittel" RELATED [ChEBI:]
is_a: CHEBI:33232
is_a: CHEBI:51086

[Term]
id: CHEBI:48354
name: polar solvent
def: "A solvent that is composed of polar molecules. Polar solvents can dissolve ionic compounds or ionisable covalent compounds." []
synonym: "polar solvent" EXACT IUPAC_NAME [IUPAC:]
synonym: "polar solvents" RELATED [ChEBI:]
is_a: CHEBI:46787

[Term]
id: CHEBI:48356
name: protic solvent
is_a: CHEBI:39141
is_a: CHEBI:48354

[Term]
id: CHEBI:48360
name: amphiprotic solvent
is_a: CHEBI:48359
is_a: CHEBI:48356

[Term]
id: CHEBI:48358
name: polar aprotic solvent
is_a: CHEBI:48357
is_a: CHEBI:48354

[Term]
id: CHEBI:48359
name: protophilic solvent
is_a: CHEBI:48354
is_a: CHEBI:39142

[Term]
id: CHEBI:48355
name: non-polar solvent
is_a: CHEBI:46787

[Term]
id: CHEBI:48357
name: aprotic solvent
is_a: CHEBI:46787

[Term]
id: CHEBI:51268
name: drying control chemical additive
def: "A role played by a compound that facilitates the rapid drying of gels without their cracking." []
is_a: CHEBI:46787

[Term]
id: CHEBI:48318
name: fragrance
def: "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell." []
synonym: "scent" RELATED [ChEBI:]
synonym: "aroma" RELATED [ChEBI:]
synonym: "arome" RELATED [ChEBI:]
synonym: "Parfuem" RELATED [ChEBI:]
synonym: "essence" RELATED [ChEBI:]
synonym: "parfum" RELATED [ChEBI:]
synonym: "perfume" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:35209
name: label
def: "A role played by a part of a molecular entity distinguishable by the observer but not by the system and used to identify a tracer." []
synonym: "label" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33232

[Term]
id: CHEBI:35204
name: tracer
def: "A role played by a foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently." []
synonym: "tracer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33232

[Term]
id: CHEBI:35205
name: chemical tracer
def: "A role played by a chemical compound with properties similar to those of the substance being traced with which it is mixed homogeneously." []
synonym: "chemical tracer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35204

[Term]
id: CHEBI:35206
name: isotopic tracer
def: "A tracer which only differs in isotopic composition from the substance to be traced." []
synonym: "isotopic tracer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35204

[Term]
id: CHEBI:35207
name: radioactive tracer
def: "A tracer containing a radioactive label." []
synonym: "radioactive tracer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35204

[Term]
id: CHEBI:35208
name: physical tracer
def: "A physical tracer is one that is attached by physical means to the object being traced." []
synonym: "physical tracer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35204

[Term]
id: CHEBI:35210
name: spin label
def: "A role played by a stable paramagnetic group that is attached to a part of a molecular entity whose microscopic environment is of interest and may be revealed by the electron spin resonance (ESR) spectroscopy." []
synonym: "spin label" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35209

[Term]
id: CHEBI:35211
name: radioactive label
synonym: "radioactive label" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35209

[Term]
id: CHEBI:47867
name: indicator
def: "Anything used in a scientific experiment to indicate the presence of a substance or quality, change in a body, etc." []
synonym: "Indikator" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:50408
name: visual indicator
def: "A substance which participates in the titration reaction so as to give a visual change at or near the equivalence point of a titration." []
synonym: "indicador visual" RELATED [IUPAC:]
synonym: "indicateur visuel" RELATED [IUPAC:]
synonym: "visual indicator" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:47867

[Term]
id: CHEBI:50410
name: colour indicator
synonym: "indicateurs colores" RELATED [ChEBI:]
synonym: "indicador de color" RELATED [IUPAC:]
synonym: "colour indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicateur colore" RELATED [IUPAC:]
is_a: CHEBI:50408

[Term]
id: CHEBI:50407
name: acid-base indicator
def: "An acid or base which exhibits a colour change on neutralization by the basic or acidic titrant at or near the equivalence point of a titration." []
synonym: "Saeure-Base-Indikatoren" RELATED [ChEBI:]
synonym: "acid-base indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicador acido-base" RELATED [IUPAC:]
synonym: "Saeure-Base-Indikator" RELATED [ChEBI:]
synonym: "indicateur acide-base" RELATED [IUPAC:]
is_a: CHEBI:50410

[Term]
id: CHEBI:50411
name: one-colour indicator
def: "A colour indicator that is colourless on one side of the transition interval." []
synonym: "one-colour indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicador monocromico" RELATED [IUPAC:]
synonym: "indicateur monocolore" RELATED [IUPAC:]
synonym: "indicador monocolor" RELATED [IUPAC:]
is_a: CHEBI:50410

[Term]
id: CHEBI:50412
name: two-colour indicator
def: "A colour indicator that possesses a different colour on each side of the transition interval." []
synonym: "two-colour indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicador bicolor" RELATED [IUPAC:]
synonym: "indicateur bicolore" RELATED [IUPAC:]
is_a: CHEBI:50410

[Term]
id: CHEBI:50409
name: adsorption indicator
def: "A substance which is adsorbed or desorbed with concomitant colour change at or near the equivalence point of a titration." []
synonym: "indicador de adsorcion" RELATED [IUPAC:]
synonym: "adsorption indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicateur par adsorption" RELATED [IUPAC:]
is_a: CHEBI:50408

[Term]
id: CHEBI:59163
name: biomarker
def: "A substance used as an indicator  of a biological state." []
synonym: "biological marker" RELATED [ChEBI:]
is_a: CHEBI:47867

[Term]
id: CHEBI:33893
name: reagent
def: "A substance used in a chemical reaction to detect, measure, examine, or produce other substances." []
synonym: "reagent" EXACT IUPAC_NAME [IUPAC:]
synonym: "reactif" RELATED [IUPAC:]
synonym: "reactivo" RELATED [IUPAC:]
is_a: CHEBI:33232

[Term]
id: CHEBI:50684
name: cross-linking reagent
def: "A reagent with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between macromolecules, principally side chains of amino acids in proteins, allowing the locations of naturally reactive areas within the proteins to be identified." []
synonym: "cross-linking reagents" RELATED [ChEBI:]
is_a: CHEBI:33893

[Term]
id: CHEBI:51166
name: Wittig reagent
def: "A role played by a phosphonium ylide in a Wittig reaction." []
synonym: "Wittig reagents" EXACT IUPAC_NAME [IUPAC:]
synonym: "reactivos de Wittig" RELATED [IUPAC:]
synonym: "reactif de Wittig" RELATED [IUPAC:]
synonym: "reactivo de Wittig" RELATED [IUPAC:]
is_a: CHEBI:33893

[Term]
id: CHEBI:51237
name: Grignard reagent
def: "A role played by an organomagnesium halide in a Grignard reaction." []
synonym: "Grignards Reagens" RELATED [ChEBI:]
is_a: CHEBI:33893

[Term]
id: CHEBI:51266
name: gelator
is_a: CHEBI:33893

[Term]
id: CHEBI:51267
name: swelling agent
def: "A role played by a compound in a fluid state in swelling a gel, network, or solid." []
is_a: CHEBI:33893

[Term]
id: CHEBI:59739
name: electrophilic reagent
def: "A reagent that forms a bond to its reaction partner (the nucleophile) by accepting both bonding electrons from that reaction partner." []
synonym: "electrophiles" RELATED [ChEBI:]
synonym: "electrophile" RELATED [ChEBI:]
synonym: "electrophilic reagents" RELATED [ChEBI:]
is_a: CHEBI:33893
is_a: CHEBI:39143

[Term]
id: CHEBI:59740
name: nucleophilic reagent
def: "A reagent that forms a bond to its reaction partner (the electrophile) by donating both bonding electrons." []
synonym: "nucleophilic reagents" RELATED [ChEBI:]
synonym: "nucleophiles" RELATED [ChEBI:]
synonym: "nucleophile" RELATED [ChEBI:]
is_a: CHEBI:33893
is_a: CHEBI:39144

[Term]
id: CHEBI:59745
name: chromatographic reagent
is_a: CHEBI:33893

[Term]
id: CHEBI:60646
name: chiral reagent
def: "A chiral compound used to induce stereoselectivity into a reaction." []
is_a: CHEBI:33893

[Term]
id: CHEBI:50406
name: probe
def: "A role played by a molecular entity used to study the microscopic environment." []
is_a: CHEBI:33232

[Term]
id: CHEBI:39442
name: fluorescent probe
def: "A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy." []
is_a: CHEBI:50406

[Term]
id: CHEBI:35226
name: spin probe
def: "A role played by a stable paramagnetic molecular entity used to study the microscopic environment by electron paramagnetic resonance (EPR) spectroscopy without covalent attachment to the molecular entity of interest." []
synonym: "spin probe" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50406

[Term]
id: CHEBI:50533
name: protein denaturant
is_a: CHEBI:33232

[Term]
id: CHEBI:51087
name: protecting group
def: "A group that is introduced into a molecule by chemical modification of a functional group in order to obtain chemoselectivity in a subsequent chemical reaction." []
synonym: "Schutzgruppen" RELATED [ChEBI:]
synonym: "Schutzgruppe" RELATED [ChEBI:]
synonym: "groupe protecteur" RELATED [ChEBI:]
synonym: "protective group" RELATED [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:52941
name: phosphate protecting group
def: "A group that serves to protect a phosphate group in the context of a synthesis." []
synonym: "phosphate protecting groups" RELATED [ChEBI:]
is_a: CHEBI:51087

[Term]
id: CHEBI:52943
name: carboxylic acid protecting group
def: "A group that serves to protect a carboxylic acid function in the context of a synthesis." []
synonym: "carboxylic acid protecting groups" RELATED [ChEBI:]
is_a: CHEBI:51087

[Term]
id: CHEBI:51086
name: chemical role
def: "A role played by the molecular entity or part thereof within a chemical context." []
is_a: CHEBI:50906

[Term]
id: CHEBI:37527
name: acid
alt_id: CHEBI:13800
alt_id: CHEBI:2426
alt_id: CHEBI:22209
alt_id: CHEBI:13801
def: "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid)." []
synonym: "acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido" RELATED [ChEBI:]
synonym: "Saeure" RELATED [ChEBI:]
synonym: "Saeuren" RELATED [ChEBI:]
synonym: "an acid" RELATED [UniProt:]
synonym: "Acid" EXACT [KEGG COMPOUND:]
synonym: "acids" RELATED [ChEBI:]
synonym: "acide" RELATED [IUPAC:]
is_a: CHEBI:51086

[Term]
id: CHEBI:39141
name: Bronsted acid
def: "A molecular entity capable of donating a hydron to an acceptor (Bronsted base)." []
synonym: "Bronsted acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide de Bronsted" RELATED [IUPAC:]
synonym: "hydron donor" RELATED [IUPAC:]
synonym: "donneur d'hydron" RELATED [IUPAC:]
synonym: "Bronsted-Saeure" RELATED [ChEBI:]
is_a: CHEBI:37527
is_a: CHEBI:17891

[Term]
id: CHEBI:39143
name: Lewis acid
def: "A molecular entity that is an electron-pair acceptor and therefore able to form a covalent bond with an electron-pair donor (Lewis base), thereby producing a Lewis adduct." []
synonym: "Lewis acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lewis-Saeure" RELATED [ChEBI:]
synonym: "electron-pair acceptor" RELATED [IUPAC:]
synonym: "accepteur d'une paire d'electrons" RELATED [IUPAC:]
synonym: "acide de Lewis" RELATED [IUPAC:]
synonym: "electron acceptor" RELATED [ChEBI:]
is_a: CHEBI:37527
is_a: CHEBI:15339

[Term]
id: CHEBI:22695
name: base
def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." []
synonym: "Basen" RELATED [ChEBI:]
synonym: "base" EXACT IUPAC_NAME [IUPAC:]
synonym: "bases" RELATED [ChEBI:]
synonym: "base" EXACT [ChEBI:]
synonym: "Base" EXACT [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:39142
name: Bronsted base
def: "A molecular entity capable of accepting a hydron from a donor (Bronsted acid)." []
synonym: "hydron acceptor" RELATED [IUPAC:]
synonym: "accepteur d'hydron" RELATED [IUPAC:]
synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bronsted-Base" RELATED [ChEBI:]
synonym: "base de Bronsted" RELATED [IUPAC:]
is_a: CHEBI:22695
is_a: CHEBI:15339

[Term]
id: CHEBI:39144
name: Lewis base
def: "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct." []
synonym: "donneur d'une paire d'electrons" RELATED [ChEBI:]
synonym: "base de Lewis" RELATED [IUPAC:]
synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC:]
synonym: "electron donor" RELATED [ChEBI:]
synonym: "Lewis-Base" RELATED [ChEBI:]
is_a: CHEBI:22695
is_a: CHEBI:17891

[Term]
id: CHEBI:15339
name: acceptor
alt_id: CHEBI:13699
alt_id: CHEBI:2377
def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." []
synonym: "Akzeptor" RELATED [ChEBI:]
synonym: "accepteur" RELATED [ChEBI:]
synonym: "acceptor" EXACT [UniProt:]
synonym: "Acceptor" EXACT [KEGG COMPOUND:]
synonym: "A" RELATED [KEGG COMPOUND:]
is_a: CHEBI:51086

[Term]
id: CHEBI:17654
name: electron acceptor
alt_id: CHEBI:14207
alt_id: CHEBI:14716
alt_id: CHEBI:7835
def: "A substance to which an electron may be transferred." []
synonym: "Elektronenakzeptor" RELATED [ChEBI:]
synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized donor" RELATED [UniProt:]
synonym: "Oxidized donor" RELATED [KEGG COMPOUND:]
is_a: CHEBI:15339

[Term]
id: CHEBI:13193
name: hydrogen acceptor
def: "A molecular entity that can undergo reduction by the gain of hydrogen atom(s)." []
synonym: "A" RELATED [UniProt:]
synonym: "R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17654

[Term]
id: CHEBI:17891
name: donor
alt_id: CHEBI:4697
alt_id: CHEBI:14202
def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." []
synonym: "Donator" RELATED [ChEBI:]
synonym: "donneur" RELATED [ChEBI:]
synonym: "Donor" EXACT [KEGG COMPOUND:]
synonym: "donor" EXACT [UniProt:]
is_a: CHEBI:51086

[Term]
id: CHEBI:15022
name: electron donor
def: "A molecular entity that can transfer an electron to another molecular entity." []
synonym: "donneur d'electron" RELATED [IUPAC:]
synonym: "Elektronendonator" RELATED [ChEBI:]
synonym: "electron donor" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:17891

[Term]
id: CHEBI:17499
name: hydrogen donor
alt_id: CHEBI:13233
alt_id: CHEBI:15018
alt_id: CHEBI:8785
def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." []
synonym: "AH2" RELATED [UniProt:]
synonym: "AH2" RELATED [KEGG COMPOUND:]
synonym: "Reduced acceptor" RELATED [KEGG COMPOUND:]
synonym: "RH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15022

[Term]
id: CHEBI:50566
name: nitric oxide donor
def: "An agent, with unique chemical structure and biochemical requirements, which generates nitric oxide." []
is_a: CHEBI:17891

[Term]
id: CHEBI:62049
name: acyl donor
def: "Any donor that can transfer acyl groups between molecular entities." []
is_a: CHEBI:17891

[Term]
id: CHEBI:48578
name: radical scavenger
is_a: CHEBI:51086

[Term]
id: CHEBI:35225
name: buffer
def: "Any substance or mixture of substances that, in solution (typically aqueous), resists change in pH upon addition of small amounts of acid or base." []
synonym: "buffer compound" RELATED [ChEBI:]
synonym: "buffer compounds" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:39011
name: Good's buffer substance
def: "Any member of a collection of zwitterionic buffer substances selected or devised for suitability in experimental biological systems according to a number of predetermined criteria. Named after Dr. Norman Good." []
synonym: "Good's buffers" RELATED [ChEBI:]
synonym: "Good buffer substance" RELATED [ChEBI:]
synonym: "Good's buffer" RELATED [ChEBI:]
is_a: CHEBI:35225

[Term]
id: CHEBI:35223
name: catalyst
def: "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction." []
synonym: "Katalysator" RELATED [ChEBI:]
synonym: "catalyst" EXACT IUPAC_NAME [IUPAC:]
synonym: "catalyseur" RELATED [ChEBI:]
synonym: "catalizador" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:63060
name: phase-transfer catalyst
is_a: CHEBI:35223

[Term]
id: CHEBI:35222
name: inhibitor
def: "A substance that diminishes the rate of a chemical reaction." []
synonym: "inhibidor" RELATED [ChEBI:]
synonym: "inhibiteur" RELATED [ChEBI:]
synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51086

[Term]
id: CHEBI:63146
name: insulin release inhibitor
def: "Any substance that inhibits the release of insulin" []
is_a: CHEBI:35222

[Term]
id: CHEBI:63173
name: T-cell proliferation inhibitor
def: "An inhibitor that interferes with the process of T-cell proliferation." []
synonym: "T-cell proliferation inhibitors" RELATED [ChEBI:]
is_a: CHEBI:35222

[Term]
id: CHEBI:52214
name: ligand
is_a: CHEBI:51086

[Term]
id: CHEBI:38161
name: chelator
alt_id: CHEBI:23090
alt_id: CHEBI:6789
alt_id: CHEBI:3585
def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." []
synonym: "complexon" RELATED [ChEBI:]
synonym: "chelators" RELATED [ChEBI:]
synonym: "Metal chelator" RELATED [KEGG COMPOUND:]
synonym: "chelating agents" RELATED [ChEBI:]
synonym: "Chelating agent" RELATED [KEGG COMPOUND:]
is_a: CHEBI:52214

[Term]
id: CHEBI:38157
name: iron chelator
is_a: CHEBI:38161

[Term]
id: CHEBI:24028
name: iron(3+) chelator
is_a: CHEBI:38157

[Term]
id: CHEBI:38162
name: iron(2+) chelator
is_a: CHEBI:38157

[Term]
id: CHEBI:52215
name: photochemical role
is_a: CHEBI:51086

[Term]
id: CHEBI:35197
name: lumiphore
def: "A part of a molecular entity (atom or group of atoms) in which electronic excitation associated with a given emission band is approximately localized." []
synonym: "lumiphore" EXACT IUPAC_NAME [IUPAC:]
synonym: "luminophore" RELATED [IUPAC:]
is_a: CHEBI:52215

[Term]
id: CHEBI:23240
name: chromophore
def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." []
synonym: "chromophore" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromophores" RELATED [ChEBI:]
is_a: CHEBI:52215

[Term]
id: CHEBI:22368
name: alpha-1-microglobulin-Ig alpha complex chromophores
is_a: CHEBI:23240

[Term]
id: CHEBI:22586
name: antioxidant
def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." []
synonym: "antioxidants" RELATED [ChEBI:]
synonym: "antioxydant" RELATED [ChEBI:]
synonym: "antoxidant" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:50907
name: deaminating agent
def: "A deaminating agent is a role played by a chemical agent which exhibits the capability of causing the loss of an amine functional group on another molecular entity (e.g. DNA or protein)." []
is_a: CHEBI:51086

[Term]
id: CHEBI:53431
name: chain carrier
def: "The role played by a molecular entity, such as an atom or free radical, which is involved in chain-propagating reactions." []
synonym: "chain carriers" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:62803
name: fuel additive
def: "Any additive that enhances the efficiency of fuel." []
synonym: "fuel enhancer" RELATED [ChEBI:]
synonym: "fuel additives" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:63046
name: emulsifier
is_a: CHEBI:51086

[Term]
id: CHEBI:35195
name: surfactant
def: "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces." []
synonym: "surfactant" EXACT IUPAC_NAME [IUPAC:]
synonym: "surfactants" RELATED [ChEBI:]
synonym: "surface active agent" RELATED [IUPAC:]
is_a: CHEBI:63046

[Term]
id: CHEBI:38828
name: nonionic surfactant
def: "A surfactant with an uncharged hydrophilic headgroup." []
synonym: "nonionic surfactants" RELATED [ChEBI:]
synonym: "non-ionic surfactant" RELATED [ChEBI:]
is_a: CHEBI:35195

[Term]
id: CHEBI:59752
name: bolaamphiphile
def: "A surfactant molecule with hydrophilic groups at both ends of a hydrophobic hydrocarbon chain" []
synonym: "alpha-omega-type surfactant" RELATED [ChEBI:]
synonym: "bolaamphiphiles" RELATED [ChEBI:]
synonym: "bolaphile" RELATED [ChEBI:]
synonym: "bolaform surfactant" RELATED [ChEBI:]
is_a: CHEBI:35195

[Term]
id: CHEBI:59941
name: amphiphile
def: "A surfactant molecule possessing both hydrophilic and lipophilic properties." []
synonym: "amphiphiles" RELATED [ChEBI:]
is_a: CHEBI:35195

[Term]
id: CHEBI:63047
name: food emulsifier
def: "An emulsifier used in food manufacturing." []
synonym: "food emulsifiers" RELATED [ChEBI:]
is_a: CHEBI:63046

[Term]
id: CHEBI:63064
name: crystallisation adjutant
def: "Chemical role played by a material when used to promote crystallisation." []
synonym: "crystallisation adjutants" RELATED [ChEBI:]
synonym: "crystallization adjutants" RELATED [ChEBI:]
synonym: "crystallization adjutant" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:63247
name: reducing agent
def: "The element or compound in a reduction-oxidation (redox) reaction that donates an electron to another species." []
synonym: "reducing agents" RELATED [ChEBI:]
synonym: "reducers" RELATED [ChEBI:]
synonym: "reducer" RELATED [ChEBI:]
synonym: "reductant" RELATED [ChEBI:]
synonym: "reductants" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:63248
name: oxidising agent
def: "A substance that removes electrons from another reactant in a redox reaction." []
synonym: "oxidizing agents" RELATED [ChEBI:]
synonym: "oxidizer" RELATED [ChEBI:]
synonym: "oxidiser" RELATED [ChEBI:]
synonym: "oxidising agents" RELATED [ChEBI:]
synonym: "oxidisers" RELATED [ChEBI:]
synonym: "oxidizing agent" RELATED [ChEBI:]
synonym: "oxidant" RELATED [ChEBI:]
synonym: "oxidants" RELATED [ChEBI:]
synonym: "oxidizers" RELATED [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:36342
name: subatomic particle
def: "A particle smaller than an atom." []
synonym: "subatomic particles" RELATED [ChEBI:]

[Term]
id: CHEBI:33233
name: fundamental particle
def: "A particle not known to have substructure." []
synonym: "elementary particles" RELATED [ChEBI:]
synonym: "elementary particle" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36342

[Term]
id: CHEBI:36338
name: lepton
def: "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin)." []
synonym: "leptons" RELATED [ChEBI:]
is_a: CHEBI:33233
is_a: CHEBI:36340

[Term]
id: CHEBI:10545
name: electron
def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." []
synonym: "electron" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-particle" RELATED [IUPAC:]
synonym: "electron" EXACT [KEGG COMPOUND:]
synonym: "beta(-)" RELATED [ChEBI:]
synonym: "negatron" RELATED [IUPAC:]
synonym: "electron" EXACT [ChEBI:]
synonym: "e" RELATED [IUPAC:]
synonym: "beta" RELATED [IUPAC:]
synonym: "e(-)" RELATED [UniProt:]
synonym: "e-" RELATED [KEGG COMPOUND:]
synonym: "[*-]" RELATED SMILES [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:30225
name: positron
def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." []
synonym: "e(+)" RELATED [IUPAC:]
synonym: "beta(+)" RELATED [ChEBI:]
synonym: "positron" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*+]" RELATED SMILES [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:30214
name: antimuon
def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." []
synonym: "mu(+)" RELATED [IUPAC:]
synonym: "positive muon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mu(+)" RELATED [IUPAC:]
synonym: "Mu" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:36352
name: neutrino
def: "An elementary particle of spin 1/2, zero electric charge and negligible rest mass. Three known types (flavors) of neutrino are electron neutrino, muon neutrino and tau neutrino, named after their charged partner leptons. The term \"neutrino\" has been coined by Enrico Fermi." []
synonym: "nu" RELATED [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:30223
name: electron neutrino
synonym: "nue" RELATED [ChEBI:]
synonym: "neutrino" EXACT IUPAC_NAME [IUPAC:]
synonym: "electron neutrino" EXACT [IUPAC:]
is_a: CHEBI:36352

[Term]
id: CHEBI:36353
name: muon neutrino
synonym: "numu" RELATED [ChEBI:]
synonym: "muon neutrino" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36352

[Term]
id: CHEBI:36354
name: tau neutrino
synonym: "tau-neutrino" RELATED [ChEBI:]
synonym: "nutau" RELATED [ChEBI:]
is_a: CHEBI:36352

[Term]
id: CHEBI:36355
name: tau lepton
def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 1777.05 MeV." []
synonym: "tauon" RELATED [ChEBI:]
synonym: "tau-lepton" RELATED [ChEBI:]
synonym: "tau" RELATED [ChEBI:]
synonym: "tau" RELATED [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:36356
name: muon
def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." []
synonym: "Myon" RELATED [ChEBI:]
synonym: "My-Teilchen" RELATED [ChEBI:]
synonym: "negative muon" RELATED [ChEBI:]
synonym: "mu(-)" RELATED [IUPAC:]
synonym: "muon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mueon" RELATED [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:36346
name: quark
def: "Quarks comprise one of two classes of the fundamental particles. Quarks possess fractional electric charges and are not observed in free state. The word \"quark\" first appears in James Joyce's Finnegans Wake and has been chosen by Murray Gell-Mann as a name for fundamental building blocks of particles." []
synonym: "quarks" RELATED [ChEBI:]
is_a: CHEBI:36340
is_a: CHEBI:33233

[Term]
id: CHEBI:36366
name: up quark
def: "A first-generation quark with a charge of +2/3. The up and down quarks are the fundamental constituents of the nucleons." []
synonym: "u-quark" RELATED [ChEBI:]
synonym: "u" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36367
name: down quark
def: "A first-generation quark with a charge of -1/3. The up and down quarks are the fundamental constituents of the nucleons." []
synonym: "d-quark" RELATED [ChEBI:]
synonym: "d" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36368
name: strange quark
def: "A second-generation quark with a charge of -1/3 and a strangeness of -1." []
synonym: "s" RELATED [ChEBI:]
synonym: "s-quark" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36369
name: charm quark
def: "A second-generation quark with a charge of +2/3." []
synonym: "c" RELATED [ChEBI:]
synonym: "c-quark" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36370
name: bottom quark
def: "A third-generation quark with a charge of -1/3." []
synonym: "b" RELATED [ChEBI:]
synonym: "b-quark" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36371
name: top quark
def: "A third-generation quark with a charge of +2/3." []
synonym: "t" RELATED [ChEBI:]
synonym: "t-quark" RELATED [ChEBI:]
is_a: CHEBI:36346

[Term]
id: CHEBI:36343
name: composite particle
def: "A subatomic particle known to have substructure (i.e. consisting of smaller particles)." []
synonym: "composite particles" RELATED [ChEBI:]
is_a: CHEBI:36342

[Term]
id: CHEBI:36344
name: hadron
def: "Hadron is a subatomic particle which experiences the strong force." []
synonym: "hadrons" RELATED [ChEBI:]
is_a: CHEBI:36343

[Term]
id: CHEBI:36339
name: baryon
def: "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy)." []
synonym: "baryons" RELATED [ChEBI:]
is_a: CHEBI:36344
is_a: CHEBI:36340

[Term]
id: CHEBI:33253
name: nucleon
def: "Heavy nuclear particle: proton or neutron." []
synonym: "nucleons" RELATED [ChEBI:]
synonym: "Nukleon" RELATED [ChEBI:]
synonym: "nucleon" EXACT IUPAC_NAME [IUPAC:]
synonym: "nucleon" EXACT [IUPAC:]
synonym: "nucleon" EXACT [IUPAC:]
synonym: "Nukleonen" RELATED [ChEBI:]
is_a: CHEBI:36339
is_a: CHEBI:36347

[Term]
id: CHEBI:33252
name: atomic nucleus
def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." []
synonym: "Atomkern" RELATED [ChEBI:]
synonym: "nucleus atomi" RELATED [ChEBI:]
synonym: "nucleo atomico" RELATED [ChEBI:]
synonym: "noyau" RELATED [IUPAC:]
synonym: "nucleo" RELATED [IUPAC:]
synonym: "noyau atomique" RELATED [ChEBI:]
synonym: "Kern" RELATED [ChEBI:]
synonym: "nuclei" RELATED [ChEBI:]
synonym: "nucleus" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36347

[Term]
id: CHEBI:30222
name: neutron
def: "Nuclear particle of zero charge, spin 1/2 and rest mass of 1.008664904(14) u." []
synonym: "neutron" EXACT [ChEBI:]
synonym: "neutron" EXACT IUPAC_NAME [IUPAC:]
synonym: "n" RELATED [IUPAC:]
synonym: "(1)0n" RELATED [ChEBI:]
is_a: CHEBI:33253

[Term]
id: CHEBI:36365
name: hyperon
def: "A baryon which contain one or more strange quarks. Hyperons are short-lived and heavier than nucleons." []
synonym: "hyperons" RELATED [ChEBI:]
is_a: CHEBI:36339

[Term]
id: CHEBI:36375
name: Delta baryon
is_a: CHEBI:36365

[Term]
id: CHEBI:36345
name: meson
def: "A hadron with zero or integer spin; a strongly interacting boson. The term is derived from the Greek muepsilonsigmaomicronsigma (medium, middle)." []
synonym: "mesons" RELATED [ChEBI:]
is_a: CHEBI:36344
is_a: CHEBI:36341

[Term]
id: CHEBI:36348
name: pi meson
def: "The collective name for zero-spin mesons pi(+), pi(-) and pi(0)." []
synonym: "pi meson" EXACT [ChEBI:]
synonym: "pion" EXACT IUPAC_NAME [IUPAC:]
synonym: "pi-meson" RELATED [ChEBI:]
is_a: CHEBI:36345

[Term]
id: CHEBI:36349
name: pi(+) meson
def: "A subatomic particle of charge number +1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." []
synonym: "positive pion" RELATED [ChEBI:]
synonym: "pi(+)" RELATED [ChEBI:]
is_a: CHEBI:36348

[Term]
id: CHEBI:36350
name: pi(-) meson
def: "A subatomic particle of charge number -1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." []
synonym: "pi(-)" RELATED [IUPAC:]
synonym: "negative pion" RELATED [ChEBI:]
is_a: CHEBI:36348

[Term]
id: CHEBI:36351
name: pi(0) meson
def: "A subatomic particle of zero charge, zero spin and rest mass of 0.1449008(9) u, or 134.9743(8) MeV." []
synonym: "neutral pion" RELATED [ChEBI:]
synonym: "pi(0)" RELATED [IUPAC:]
is_a: CHEBI:36348

[Term]
id: CHEBI:36340
name: fermion
def: "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi." []
synonym: "fermions" RELATED [ChEBI:]
synonym: "fermion" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36342

[Term]
id: CHEBI:36341
name: boson
def: "Particle of integer spin quantum number following Bose-Einstein statistics. Bosons are named after Satyendra Nath Bose." []
synonym: "boson" EXACT IUPAC_NAME [IUPAC:]
synonym: "bosons" RELATED [ChEBI:]
is_a: CHEBI:36342

[Term]
id: CHEBI:30212
name: photon
alt_id: CHEBI:10581
alt_id: CHEBI:14383
def: "Particle of zero charge, zero rest mass, spin quantum number 1, energy hnu and momentum hnu/c (h is the Planck constant, nu the frequency of radiation and c the speed of light), carrier of electromagnetic force." []
synonym: "foton" RELATED [ChEBI:]
synonym: "hnu" RELATED [IUPAC:]
synonym: "hnu" RELATED [UniProt:]
synonym: "gamma" RELATED [IUPAC:]
synonym: "photon" EXACT IUPAC_NAME [IUPAC:]
synonym: "light quantum" RELATED [ChEBI:]
synonym: "Lichtquant" RELATED [ChEBI:]
synonym: "Light" RELATED [KEGG COMPOUND:]
is_a: CHEBI:36341

[Term]
id: CHEBI:36347
name: nuclear particle
def: "A nucleus or any of its constituents in any of their energy states." []
synonym: "nuclear particle" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36342

[Term]
id: CHEBI:27189
name: unclassifieds
is_obsolete: true

[Term]
id: CHEBI:53147
name: cis-hexadec-9-enoyl-[acyl-carrier protein]
is_obsolete: true

[Term]
id: CHEBI:52998
name: interleukins
is_obsolete: true

[Term]
id: CHEBI:52999
name: interferon
is_obsolete: true

[Term]
id: CHEBI:53002
name: beta amyloid
is_obsolete: true

[Term]
id: CHEBI:53006
name: inositol phosphoceramide B
is_obsolete: true

[Term]
id: CHEBI:53007
name: inositol phosphoceramide C
is_obsolete: true

[Term]
id: CHEBI:53008
name: inositol phosphoceramide D
is_obsolete: true

[Term]
id: CHEBI:51991
name: Feconicuzn
is_obsolete: true

[Term]
id: CHEBI:53148
name: cis-octadec-11-enoyl-[acyl-carrier protein]
is_obsolete: true

[Term]
id: CHEBI:53149
name: cis-tetradec-7-enoyl-[acyl-carrier protein]
is_obsolete: true

[Term]
id: CHEBI:53150
name: octadecynoyl-[acyl-carrier protein]
is_obsolete: true

[Term]
id: CHEBI:53061
name: G13045
is_obsolete: true

[Term]
id: CHEBI:53062
name: G13046
is_obsolete: true

[Term]
id: CHEBI:61525
name: ethanoli
is_obsolete: true

[Term]
id: CHEBI:53461
name: neuropeptide S
is_obsolete: true

[Term]
id: CHEBI:53439
name: calcineurin
is_obsolete: true

[Term]
id: CHEBI:59090
name: (GlcNAc)2 (Man)8 (Asn)1 beta isoform
is_obsolete: true

[Term]
id: CHEBI:59915
name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate
is_obsolete: true

[Term]
id: CHEBI:60042
name: acyl-monophosphate(2-)
is_obsolete: true

[Term]
id: CHEBI:59808
name: 2-oxo monocarboxylate
is_obsolete: true

[Term]
id: CHEBI:59816
name: NTP(-3)
is_obsolete: true

[Term]
id: CHEBI:59817
name: NDP(-2)
is_obsolete: true

[Typedef]
id: has_part
name: has part
is_cyclic: false
is_transitive: true

[Typedef]
id: is_conjugate_base_of
name: is conjugate base of
is_cyclic: true
is_transitive: false

[Typedef]
id: is_conjugate_acid_of
name: is conjugate acid of
is_cyclic: true
is_transitive: false

[Typedef]
id: is_tautomer_of
name: is tautomer of
is_cyclic: true
is_transitive: true

[Typedef]
id: is_enantiomer_of
name: is enantiomer of
is_cyclic: true
is_transitive: false

[Typedef]
id: has_functional_parent
name: has functional parent
is_cyclic: false
is_transitive: false

[Typedef]
id: has_parent_hydride
name: has parent hydride
is_cyclic: false
is_transitive: false

[Typedef]
id: is_substituent_group_from
name: is substituent group from
is_cyclic: false
is_transitive: false

[Typedef]
id: has_role
name: has role
is_cyclic: false
is_transitive: false